Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-13055.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= 13057. 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 23-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=carb ontetrachloride) ---------------------------------------------------------------------- 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=11,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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 -2.96335 7.93401 6.65164 F -2.03348 10.7919 2.89294 F 2.33043 9.57081 -0.07328 O 1.10754 8.41084 4.41613 N 1.13999 11.15263 5.06439 N 2.16875 10.87592 5.89011 N 2.73853 12.50854 4.43459 N -0.47888 7.35581 6.48833 N 3.70701 4.24168 12.05672 C 3.10029 11.71353 5.47645 C 1.50007 12.1214 4.20088 C -0.0867 10.38708 5.13033 C -0.04705 9.16979 4.17117 C -1.32777 8.29834 4.35774 C -1.2936 7.06891 3.44006 C -1.45789 7.85255 5.79081 C -2.19527 7.25014 8.02759 C -0.87448 7.01412 7.76672 C 2.93608 4.71399 11.33392 C 0.10886 6.43182 8.69828 C -0.14072 6.38827 10.07566 C 0.78087 5.82352 10.943 C 1.97586 5.29955 10.4368 C 2.24129 5.34699 9.06443 C 1.31057 5.9108 8.20438 C 0.04864 9.66873 2.73431 C 1.16373 9.37149 1.95215 C 1.24823 9.86967 0.66084 C 0.26097 10.66494 0.10122 C -0.85615 10.96832 0.87296 C -0.94007 10.46843 2.16139 H 4.07259 11.75737 5.94554 H 0.83376 12.50464 3.43995 H 1.0109 8.01156 5.29814 H -2.19697 8.91381 4.11062 H -2.7521 7.0421 8.92892 H -1.0534 6.81525 10.47774 H 0.58772 5.79278 12.00929 H 3.17052 4.94109 8.68082 H 1.50561 5.94602 7.13883 H 1.9611 8.7621 2.35748 H 0.37148 11.03407 -0.91121 H -1.66141 11.58587 0.49283 H -0.92992 11.03747 4.89038 H -0.18055 10.04467 6.16265 H -0.40035 6.47715 3.64939 H -2.17667 6.44745 3.60426 H -1.27398 7.37509 2.3917 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934005 6.651641 2 9 0 -2.033480 10.791897 2.892943 3 9 0 2.330427 9.570808 -0.073278 4 8 0 1.107542 8.410837 4.416126 5 7 0 1.139988 11.152629 5.064387 6 7 0 2.168750 10.875922 5.890109 7 7 0 2.738525 12.508545 4.434585 8 7 0 -0.478882 7.355813 6.488332 9 7 0 3.707006 4.241676 12.056718 10 6 0 3.100287 11.713528 5.476448 11 6 0 1.500071 12.121402 4.200877 12 6 0 -0.086697 10.387083 5.130331 13 6 0 -0.047047 9.169789 4.171171 14 6 0 -1.327769 8.298336 4.357739 15 6 0 -1.293601 7.068915 3.440062 16 6 0 -1.457885 7.852549 5.790808 17 6 0 -2.195273 7.250139 8.027590 18 6 0 -0.874476 7.014119 7.766723 19 6 0 2.936077 4.713992 11.333921 20 6 0 0.108859 6.431822 8.698281 21 6 0 -0.140721 6.388272 10.075657 22 6 0 0.780872 5.823523 10.942996 23 6 0 1.975855 5.299551 10.436797 24 6 0 2.241287 5.346993 9.064426 25 6 0 1.310569 5.910801 8.204375 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163735 9.371491 1.952152 28 6 0 1.248233 9.869668 0.660840 29 6 0 0.260973 10.664942 0.101222 30 6 0 -0.856146 10.968319 0.872964 31 6 0 -0.940069 10.468427 2.161393 32 1 0 4.072587 11.757374 5.945536 33 1 0 0.833756 12.504642 3.439954 34 1 0 1.010898 8.011556 5.298141 35 1 0 -2.196965 8.913809 4.110615 36 1 0 -2.752096 7.042103 8.928924 37 1 0 -1.053400 6.815251 10.477742 38 1 0 0.587720 5.792777 12.009291 39 1 0 3.170518 4.941085 8.680817 40 1 0 1.505609 5.946023 7.138827 41 1 0 1.961098 8.762100 2.357479 42 1 0 0.371482 11.034066 -0.911214 43 1 0 -1.661409 11.585871 0.492833 44 1 0 -0.929917 11.037472 4.890379 45 1 0 -0.180548 10.044673 6.162651 46 1 0 -0.400353 6.477147 3.649388 47 1 0 -2.176666 6.447446 3.604255 48 1 0 -1.273975 7.375087 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451263 3.862149 5.505897 2.817573 0.000000 6 N 5.964329 5.162248 6.106672 3.061933 1.347863 7 N 7.638919 5.300526 5.396079 4.410403 2.188716 8 N 2.556078 5.210592 7.473496 2.814934 4.366254 9 N 9.345681 12.642521 13.320339 9.083929 10.160883 10 C 7.241099 5.820607 5.998616 4.000385 2.080186 11 C 6.592619 3.995530 5.046129 3.737473 1.346785 12 C 4.075179 2.993283 5.795372 2.416991 1.447469 13 C 4.023020 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976827 5.885193 2.438607 3.838771 15 C 3.721649 3.835017 5.633525 2.918723 5.023695 16 C 1.736111 4.167577 7.189661 2.963588 4.262295 17 C 1.717802 6.239778 9.565120 5.029759 5.927391 18 C 2.540271 6.274442 8.847241 4.135906 5.337410 19 C 8.191179 11.527686 12.412883 8.053949 9.164553 20 C 3.985440 7.569797 9.577518 4.821900 6.046026 21 C 4.698977 8.635151 10.919523 6.138340 7.032222 22 C 6.073634 9.869583 11.738891 7.028580 7.942693 23 C 6.757474 10.156297 11.350376 6.832463 7.988741 24 C 6.293041 9.274040 10.067085 5.681480 7.135726 25 C 4.977016 7.951042 9.107980 4.543372 6.112723 26 C 5.237060 2.371049 3.619213 2.352039 2.970230 27 C 6.417504 3.622820 2.345904 2.645219 3.585948 28 C 7.574555 4.074608 1.341414 4.031148 4.587912 29 C 7.795014 3.615845 2.347386 4.941261 5.063942 30 C 6.858605 2.344687 3.605920 4.790697 4.646133 31 C 5.538887 1.354749 4.061480 3.675624 3.636227 32 H 8.038724 6.894529 6.636438 4.725452 3.121262 33 H 6.754527 3.384340 4.815621 4.217477 2.135533 34 H 4.199118 4.773208 5.746700 0.972993 3.152403 35 H 2.829164 2.244252 6.199507 3.356499 4.130043 36 H 2.454818 7.142159 10.642651 6.093897 6.854151 37 H 4.420244 8.619945 11.417855 6.630140 7.275178 38 H 6.774905 10.722392 12.778850 8.048640 8.790034 39 H 7.120352 9.737201 9.938524 5.872192 7.468929 40 H 4.915382 7.350862 8.113806 3.694166 5.616558 41 H 6.586024 4.512588 2.588241 2.256096 3.703539 42 H 8.827697 4.507116 2.584710 5.983616 6.025983 43 H 7.277505 2.555261 4.507296 5.756749 5.379092 44 H 4.107114 2.295193 6.117094 3.357881 2.080396 45 H 3.526754 3.831800 6.739166 2.716421 2.043909 46 H 4.207718 4.675081 5.557530 2.569201 5.122012 47 H 3.480702 4.404625 6.602539 3.911529 5.938933 48 H 4.616652 3.535914 4.887639 3.292827 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445109 6.412506 0.000000 9 N 9.187302 11.286097 7.630624 0.000000 10 C 1.319265 1.359560 5.729227 9.974800 0.000000 11 C 2.202693 1.318434 5.644426 11.343495 2.086656 12 C 2.429664 3.600909 3.344634 10.006650 3.469311 13 C 3.282590 4.356155 2.974260 10.028014 4.252066 14 C 4.606273 5.853761 2.479594 10.053841 5.702870 15 C 5.699466 6.843734 3.168285 10.355970 6.710108 16 C 4.722619 6.413072 1.300666 8.886852 5.981882 17 C 6.062988 8.056232 2.307917 7.753813 7.380591 18 C 5.262739 7.371949 1.381135 6.861521 6.567233 19 C 8.257921 10.411288 6.490061 1.157519 9.128552 20 C 5.646150 7.875329 2.466389 5.387254 6.872064 21 C 6.556788 8.807354 3.730870 4.830888 7.746948 22 C 7.279053 9.533170 4.876364 3.507831 8.363910 23 C 7.197603 9.411578 5.083731 2.596176 8.185873 24 C 6.375783 8.542277 4.250993 3.510537 7.358277 25 C 5.544793 7.731792 2.869669 4.834194 6.657050 26 C 3.988893 4.265089 4.440783 11.390518 4.584004 27 C 4.333690 4.299249 5.228583 11.614021 4.653604 28 C 5.404179 4.840020 6.577390 12.945497 5.479051 29 C 6.098798 5.321200 7.231383 14.002406 6.168816 30 C 5.859204 5.289527 6.687667 13.825572 6.115616 31 C 4.871769 4.781374 5.350090 12.581144 5.372555 32 H 2.098720 2.151035 6.354859 9.693602 1.080432 33 H 3.230820 2.148825 6.125852 12.279283 3.148068 34 H 3.145734 4.894214 2.016432 8.195081 4.254637 35 H 5.106462 6.114421 3.321551 10.946518 6.145308 36 H 6.938825 8.957008 3.349986 7.703602 8.245738 37 H 6.922259 9.127543 4.066653 5.637191 8.139974 38 H 8.110635 10.349090 5.836241 3.483979 9.167678 39 H 6.634296 8.688127 4.894489 3.489083 7.492589 40 H 5.128641 7.204145 2.519694 5.651248 6.210525 41 H 4.121994 4.353689 4.999509 10.842401 4.442595 42 H 7.036560 6.029473 8.306982 15.014311 6.979274 43 H 6.656180 5.978976 7.432212 14.713277 6.893944 44 H 3.259953 3.978602 4.038750 10.910560 4.128326 45 H 2.506882 4.192596 2.724893 9.139359 3.744306 46 H 5.565100 6.844476 2.972848 9.620339 6.558377 47 H 6.612047 7.847641 3.467780 10.532196 7.686544 48 H 6.028854 6.828319 4.173123 11.315522 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550279 0.000000 14 C 4.757848 2.549514 1.560284 0.000000 15 C 5.823321 3.914571 2.549919 1.534527 0.000000 16 C 5.431435 2.956391 2.519684 1.506434 2.483360 17 C 7.213079 4.762417 4.813720 3.913960 4.678810 18 C 6.666189 4.352935 4.273119 3.670948 4.347259 19 C 10.383263 8.933401 8.947522 8.927207 9.260067 20 C 7.384676 5.330347 5.292967 4.938429 5.479201 21 C 8.371023 6.360005 6.527524 6.144267 6.769308 22 C 9.254010 7.440822 7.598721 7.344159 7.883429 23 C 9.254767 7.635161 7.637339 7.540662 7.923023 24 C 8.372343 6.804346 6.617718 6.603142 6.862501 25 C 7.391581 5.607067 5.360117 5.240015 5.551721 26 C 3.205165 2.505048 1.524031 2.531402 3.009773 27 C 3.568178 3.563121 2.535887 3.625755 3.681607 28 C 4.203045 4.693198 3.806574 4.771995 4.693529 29 C 4.523694 5.048764 4.346820 5.122779 5.147423 30 C 4.237495 4.365210 3.842853 4.415302 4.688999 31 C 3.584146 3.090219 2.554047 3.111839 3.649200 32 H 3.129567 4.454425 5.178354 6.606806 7.553477 33 H 1.081597 2.861584 3.525867 4.817419 5.837189 34 H 4.281835 2.622213 1.931531 2.536920 3.106726 35 H 4.895393 2.768319 2.165950 1.093334 2.160866 36 H 8.138466 5.720363 5.872014 4.950006 5.679395 37 H 8.606654 6.502869 6.806573 6.303115 7.046345 38 H 10.092334 8.299553 8.558228 8.276060 8.865641 39 H 8.626541 7.271471 6.969331 7.084823 7.205660 40 H 6.838632 5.127622 4.648698 4.614744 4.772560 41 H 3.859478 3.810872 2.736482 3.877211 3.825170 42 H 5.346914 6.093339 5.429671 6.175236 6.117886 43 H 4.902177 5.042142 4.687621 5.084948 5.405953 44 H 2.748665 1.091606 2.187455 2.818662 4.240888 45 H 3.314490 1.091667 2.179274 2.761072 4.184079 46 H 5.981084 4.192752 2.765394 2.163005 1.091741 47 H 6.787351 4.713557 3.502545 2.171211 1.092239 48 H 5.787570 4.240502 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224314 1.366844 0.000000 19 C 7.738446 6.610191 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715820 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774441 2.455359 2.420821 23 C 6.316137 5.196863 4.265375 1.438658 2.791084 24 C 5.538796 4.937617 3.764482 2.456426 2.420365 25 C 4.154519 3.757128 2.486618 3.724069 1.399826 26 C 3.861387 6.237270 5.764052 10.336348 6.786027 27 C 4.890333 7.259064 6.597025 10.623139 7.434021 28 C 6.140718 8.543341 7.946926 11.972655 8.815748 29 C 6.575364 8.973368 8.566076 12.990131 9.583938 30 C 5.852803 8.173542 7.947323 12.764372 9.096517 31 C 4.503732 6.807730 6.584548 11.501013 7.754053 32 H 6.771833 7.996011 7.091447 8.940670 7.186811 33 H 5.693865 7.604684 7.196168 11.288432 8.065645 34 H 2.522478 4.278923 3.262424 7.142190 3.856188 35 H 2.120274 4.255643 4.327231 9.806260 5.702961 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817359 2.737927 2.724185 4.589582 2.159710 38 H 6.862703 5.071775 4.650707 2.671083 3.405947 39 H 6.184730 5.877937 4.636272 2.673106 3.405343 40 H 3.772836 4.023325 2.683261 4.600321 2.149141 41 H 4.929957 7.191078 6.352625 9.895164 7.004767 42 H 7.641056 10.040346 9.644635 14.016555 10.657955 43 H 6.484416 8.709543 8.627262 13.634104 9.850251 44 H 3.351605 5.078101 4.946089 9.820975 6.065574 45 H 2.564228 3.917465 3.498405 8.054287 4.423332 46 H 2.756045 4.794571 4.179184 8.561106 5.074709 47 H 2.696660 4.495615 4.398063 9.428295 5.583276 48 H 3.437403 5.712064 5.401925 10.235688 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399560 0.000000 24 C 2.789411 2.426709 1.398609 0.000000 25 C 2.415764 2.790742 2.408306 1.387012 0.000000 26 C 8.043175 9.094192 9.062683 7.972172 6.755452 27 C 8.751716 9.673155 9.446133 8.242702 7.147603 28 C 10.133513 11.059496 10.815948 9.594843 8.519474 29 C 10.860047 11.885020 11.770826 10.608546 9.453285 30 C 10.304282 11.426036 11.472666 10.406414 9.166391 31 C 8.939922 10.082327 10.183428 9.165259 7.896516 32 H 7.977288 8.427371 8.140712 7.360307 6.849344 33 H 9.077012 10.046680 10.108093 9.211285 8.148975 34 H 5.175513 6.058448 5.889983 4.774794 3.598496 35 H 6.796190 8.068383 8.396182 7.547218 6.170877 36 H 2.926050 4.245384 5.259628 5.275001 4.279026 37 H 1.084881 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154745 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084153 2.150990 40 H 3.395726 3.874526 3.393474 2.146623 1.083824 41 H 8.344038 9.150916 8.790042 7.531574 6.537529 42 H 11.939727 12.955294 12.815461 11.634103 10.498747 43 H 11.007181 12.180940 12.313810 11.297205 10.025316 44 H 7.008923 8.169837 8.492938 7.736973 6.502700 45 H 5.355602 6.449351 6.740518 6.029410 4.845716 46 H 6.432126 7.417495 7.287113 6.130102 4.898562 47 H 6.784366 7.936840 8.077421 7.109344 5.797405 48 H 7.829514 8.930534 8.921483 7.809964 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386653 0.000000 29 C 2.823238 2.431859 1.385754 0.000000 30 C 2.443801 2.791850 2.383368 1.391251 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555771 5.486435 6.282390 7.062423 7.116601 33 H 3.026010 3.484118 3.852058 3.854829 3.435913 34 H 3.200845 3.615028 5.001347 5.883095 5.640079 35 H 2.739863 4.020291 4.968300 5.018282 4.062166 36 H 7.288109 8.332774 9.610357 10.006591 9.160147 37 H 8.325718 9.172553 10.535585 11.145397 10.466071 38 H 10.066724 10.690418 12.076616 12.870387 12.364820 39 H 8.213266 8.302446 9.607609 10.716223 10.653832 40 H 5.948202 6.225135 7.577965 8.564181 8.370328 41 H 2.149765 1.082329 2.147898 3.406160 3.874023 42 H 3.906176 3.404510 2.143798 1.083278 2.166722 43 H 3.409383 3.874859 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949043 4.018687 45 H 3.456499 4.470858 5.687000 6.109059 5.412055 46 H 3.350398 3.701920 4.812323 5.528513 5.299708 47 H 4.010667 4.736852 5.666148 6.000050 5.444448 48 H 2.669735 3.181393 3.947194 4.292492 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987866 4.162496 0.000000 34 H 4.436403 4.881005 4.865394 0.000000 35 H 2.792148 7.124611 4.746487 3.537607 0.000000 36 H 7.798885 8.815366 8.533842 5.318134 5.198803 37 H 9.084063 8.440451 9.244511 5.702696 6.800882 38 H 11.008040 9.191836 10.887755 7.081073 8.937807 39 H 9.484267 7.399817 9.493919 5.053142 8.091919 40 H 7.155999 6.464141 7.559665 2.810568 5.629110 41 H 3.371464 5.128763 4.055770 3.180203 4.515085 42 H 3.388366 7.825367 4.616162 6.935453 6.025876 43 H 2.133801 7.914549 3.969321 6.558044 4.529358 44 H 2.787702 5.163009 2.714197 3.617900 2.592949 45 H 4.094692 4.590168 3.807012 2.510077 3.091220 46 H 4.293686 7.291110 6.156101 2.657899 3.062330 47 H 4.447394 8.528194 6.766037 3.933987 2.517888 48 H 3.119821 7.773026 5.643909 3.751420 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309950 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289133 4.958117 4.298251 0.000000 40 H 4.746988 4.295630 4.958571 2.481845 0.000000 41 H 8.267798 8.877843 10.191198 7.486485 5.567679 42 H 11.068913 12.228533 13.944795 11.703251 9.590495 43 H 9.643809 11.082730 13.086150 11.599301 9.274003 44 H 5.966000 7.004357 8.971564 8.267220 6.075373 45 H 4.824992 5.459949 7.269942 6.604348 4.538169 46 H 5.807183 6.867838 8.445865 6.358135 4.011355 47 H 5.388584 6.974370 8.872150 7.525489 5.128720 48 H 6.710517 8.108402 9.923090 8.076565 5.683621 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945766 4.491574 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530792 6.493099 6.136217 4.755740 4.369445 47 H 4.902363 6.922399 6.029084 4.927153 4.844576 48 H 3.520039 5.196622 4.635353 4.446892 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 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): 0.2367500 0.0722977 0.0649762 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 3127.1217358134 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. ------------------------------------------------------------------------------ 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.86D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1278 223. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -1795.32185695 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0032 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 0.13103557D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1278 223. 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 8 New state 3 was old state 4 New state 4 was old state 7 New state 5 was old state 2 New state 6 was old state 14 New state 7 was old state 3 New state 8 was old state 9 New state 9 was old state 6 New state 10 was old state 30 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 8 New state 7 was old state 5 New state 8 was old state 10 New state 10 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 184 NMult 174 NNew 10 Iteration 11 Dimension 190 NMult 184 NNew 6 *********************************************************************** 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 -1.8833 1.0513 -1.4628 6.7919 0.7590 2 0.0528 -0.2510 0.7261 0.5930 0.0720 3 -0.2193 0.6720 -1.1750 1.8803 0.2428 4 -0.0589 -0.1305 0.1801 0.0529 0.0069 5 -0.0272 -0.0537 0.2843 0.0845 0.0116 6 0.0764 0.1198 -0.0343 0.0214 0.0030 7 0.8878 -0.5233 -0.0376 1.0635 0.1532 8 0.0304 0.1674 -1.0425 1.1157 0.1621 9 -0.7578 0.0269 0.8980 1.3815 0.2044 10 0.1664 -0.1587 0.4465 0.2522 0.0380 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3281 -0.1829 0.2545 0.2059 0.8190 2 -0.0093 0.0480 -0.1371 0.0212 0.0776 3 0.0429 -0.1362 0.2391 0.0776 0.2669 4 0.0136 0.0258 -0.0359 0.0021 0.0073 5 0.0062 0.0124 -0.0604 0.0038 0.0124 6 -0.0165 -0.0260 0.0077 0.0010 0.0032 7 -0.1993 0.1187 0.0088 0.0539 0.1662 8 -0.0067 -0.0362 0.2373 0.0577 0.1763 9 0.1747 -0.0057 -0.2073 0.0735 0.2209 10 -0.0382 0.0373 -0.1057 0.0140 0.0413 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0263 5.1810 -3.9464 2 -2.5840 -0.6400 -0.0643 3 5.2951 1.3057 -0.4380 4 -1.2166 -1.1012 -0.7217 5 -0.3223 -0.1152 0.6239 6 0.3374 0.1330 -0.3271 7 -2.0514 -4.1363 2.1477 8 3.5794 -0.6010 0.1696 9 -2.0180 3.4838 -2.3355 10 -2.1297 -0.8468 0.5505 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0785 -4.4527 8.6615 3.7667 5.8615 -0.0548 2 -0.2034 1.3485 -3.8814 0.0445 -0.3559 -1.1344 3 0.9483 -4.2164 3.7914 0.2668 0.6175 2.5773 4 -0.7056 0.2537 -1.8844 0.9161 -0.5178 0.8111 5 0.1236 0.3346 -1.8736 0.2481 0.0225 -0.6519 6 -0.0784 -0.8225 -0.0138 -0.3251 -0.1735 0.0149 7 -0.5836 2.8797 0.8072 -2.0494 -3.4942 1.8992 8 0.2730 -0.8853 7.4224 -0.2498 0.2707 2.1465 9 0.1627 0.3778 -6.2192 2.0148 2.5616 -3.1929 10 -0.0669 1.0023 -1.1339 -0.7129 -0.3447 -1.6679 <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 1 166.1277 -7.6876 -51.8666 35.5245 89.64 2 -21.2076 96.2755 -66.5687 2.8331 89.68 3 -245.8202 308.2419 -265.6568 -67.7451 92.09 4 -39.9100 96.4270 -125.6873 -23.0568 103.32 5 -93.3431 -49.2953 1.5284 -47.0367 158.76 6 -21.9080 -9.8686 -7.2320 -13.0029 138.12 7 -123.2423 110.0914 -193.0990 -68.7500 93.06 8 20.3891 99.4749 3.9225 41.2622 87.49 9 97.5683 -14.0160 272.3416 118.6313 84.92 10 -2.4050 17.8291 -41.8861 -8.8206 91.74 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 8025.9506 -3851.7161 -4082.4100 30.6082 2 96.4311 -113.5818 32.9942 5.2812 3 820.9915 -620.4432 -363.9268 -54.4595 4 -50.6398 -101.6546 91.9140 -20.1268 5 -6.1931 -4.3763 -125.4268 -45.3321 6 -18.2391 -11.2708 -7.9236 -12.4778 7 1287.9707 -1530.7102 57.1029 -61.8789 8 -76.8834 71.1452 125.0349 39.7655 9 -1081.4826 -66.2228 1483.1994 111.8313 10 250.6291 -95.0385 -173.8150 -6.0748 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6180 -0.1923 -0.3723 1.1826 0.7884 2 -0.0005 -0.0120 -0.0995 0.1121 0.0747 3 -0.0094 -0.0916 -0.2809 0.3819 0.2546 4 -0.0008 -0.0034 -0.0065 0.0106 0.0071 5 -0.0002 -0.0007 -0.0172 0.0180 0.0120 6 -0.0013 -0.0031 -0.0003 0.0046 0.0031 7 -0.1770 -0.0621 -0.0003 0.2394 0.1596 8 -0.0002 -0.0061 -0.2473 0.2536 0.1691 9 -0.1324 -0.0002 -0.1862 0.3187 0.2125 10 -0.0064 -0.0059 -0.0472 0.0595 0.0396 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5611 eV 271.83 nm f=0.7590 =0.000 113 -> 114 0.68897 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.15423825 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 4.9526 eV 250.34 nm f=0.0720 =0.000 109 -> 114 0.45358 113 -> 115 0.41848 113 -> 116 -0.13329 113 -> 117 0.13075 113 -> 119 -0.16888 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2717 eV 235.19 nm f=0.2428 =0.000 109 -> 114 0.21022 110 -> 124 0.10550 112 -> 115 0.16442 112 -> 116 0.36171 112 -> 117 -0.14289 113 -> 115 -0.36202 113 -> 119 -0.21470 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3173 eV 233.17 nm f=0.0069 =0.000 109 -> 114 -0.19684 110 -> 123 -0.11226 110 -> 124 0.12096 112 -> 115 0.18292 112 -> 116 0.36247 112 -> 117 -0.15204 113 -> 115 0.31882 113 -> 116 -0.12021 113 -> 119 0.22926 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6052 eV 221.20 nm f=0.0116 =0.000 105 -> 114 -0.16068 105 -> 115 -0.26622 105 -> 119 -0.15621 113 -> 118 0.29221 113 -> 122 -0.16093 113 -> 123 -0.14345 113 -> 124 -0.14262 113 -> 125 0.13935 113 -> 130 0.17654 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6974 eV 217.61 nm f=0.0030 =0.000 103 -> 115 -0.11470 105 -> 114 0.20711 105 -> 115 0.34126 105 -> 119 0.19928 107 -> 115 -0.10743 113 -> 117 0.11711 113 -> 118 0.24413 113 -> 122 -0.12807 113 -> 123 -0.11311 113 -> 124 -0.11501 113 -> 125 0.10981 113 -> 130 0.12487 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8814 eV 210.81 nm f=0.1532 =0.000 104 -> 114 0.10826 104 -> 115 0.11114 107 -> 114 0.15290 108 -> 114 0.22675 109 -> 114 -0.28200 110 -> 114 0.16723 112 -> 114 -0.17816 113 -> 115 0.10301 113 -> 117 0.34195 113 -> 119 -0.27941 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9316 eV 209.02 nm f=0.1621 =0.000 104 -> 115 -0.10053 107 -> 114 -0.19084 108 -> 114 -0.30604 109 -> 114 -0.14740 110 -> 114 -0.17252 111 -> 114 -0.11454 112 -> 114 0.25849 113 -> 116 0.12517 113 -> 117 0.33813 113 -> 119 -0.10584 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0388 eV 205.31 nm f=0.2044 =0.000 109 -> 114 0.25171 112 -> 114 -0.14096 113 -> 116 0.32335 113 -> 117 0.22350 113 -> 118 0.17244 113 -> 119 0.30250 113 -> 122 0.12450 113 -> 130 -0.13286 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1492 eV 201.63 nm f=0.0380 =0.000 110 -> 115 0.19431 110 -> 116 0.34433 110 -> 117 -0.13908 112 -> 115 -0.12411 112 -> 121 -0.22391 112 -> 123 0.24434 112 -> 124 -0.26589 113 -> 117 -0.10682 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95748 -25.27775 -25.26516 -19.63548 -14.84357 Alpha occ. eigenvalues -- -14.78049 -14.77953 -14.76235 -14.74561 -10.64913 Alpha occ. eigenvalues -- -10.64444 -10.63878 -10.63761 -10.61271 -10.60865 Alpha occ. eigenvalues -- -10.60114 -10.60067 -10.59617 -10.59145 -10.58931 Alpha occ. eigenvalues -- -10.58806 -10.58386 -10.58306 -10.57865 -10.57751 Alpha occ. eigenvalues -- -10.57471 -10.57259 -10.57162 -10.56890 -10.56761 Alpha occ. eigenvalues -- -10.54373 -8.32222 -6.24278 -6.24071 -6.23880 Alpha occ. eigenvalues -- -1.39546 -1.38565 -1.20818 -1.17488 -1.10747 Alpha occ. eigenvalues -- -1.03086 -1.02070 -0.99928 -0.99747 -0.95771 Alpha occ. eigenvalues -- -0.93954 -0.92150 -0.91158 -0.88800 -0.87649 Alpha occ. eigenvalues -- -0.87080 -0.84771 -0.83662 -0.77713 -0.75914 Alpha occ. eigenvalues -- -0.74376 -0.73927 -0.72601 -0.71749 -0.70688 Alpha occ. eigenvalues -- -0.68722 -0.68564 -0.65544 -0.65133 -0.64405 Alpha occ. eigenvalues -- -0.63571 -0.62804 -0.61534 -0.60880 -0.59489 Alpha occ. eigenvalues -- -0.58963 -0.58097 -0.57963 -0.56476 -0.55574 Alpha occ. eigenvalues -- -0.55101 -0.54318 -0.54246 -0.53355 -0.52647 Alpha occ. eigenvalues -- -0.51775 -0.51630 -0.51560 -0.50836 -0.50359 Alpha occ. eigenvalues -- -0.49278 -0.48885 -0.48478 -0.48342 -0.47697 Alpha occ. eigenvalues -- -0.46477 -0.45806 -0.45572 -0.44994 -0.44468 Alpha occ. eigenvalues -- -0.44204 -0.43578 -0.42967 -0.42545 -0.42046 Alpha occ. eigenvalues -- -0.41193 -0.40962 -0.38429 -0.36913 -0.36497 Alpha occ. eigenvalues -- -0.35988 -0.35726 -0.35416 -0.33834 -0.33349 Alpha occ. eigenvalues -- -0.32433 -0.31275 -0.29465 Alpha virt. eigenvalues -- -0.05056 -0.01972 -0.01185 -0.01069 -0.00543 Alpha virt. eigenvalues -- -0.00174 0.00117 0.00417 0.00646 0.00939 Alpha virt. eigenvalues -- 0.01140 0.01657 0.02100 0.02390 0.02505 Alpha virt. eigenvalues -- 0.02653 0.02910 0.03464 0.03636 0.03993 Alpha virt. eigenvalues -- 0.04238 0.04444 0.04738 0.05122 0.05422 Alpha virt. eigenvalues -- 0.05438 0.05814 0.06104 0.06269 0.06630 Alpha virt. eigenvalues -- 0.06925 0.07300 0.07758 0.07969 0.08070 Alpha virt. eigenvalues -- 0.08233 0.08427 0.09031 0.09064 0.09528 Alpha virt. eigenvalues -- 0.09755 0.10181 0.10407 0.10484 0.10770 Alpha virt. eigenvalues -- 0.10917 0.11162 0.11303 0.11474 0.11812 Alpha virt. eigenvalues -- 0.12135 0.12370 0.12412 0.12607 0.12685 Alpha virt. eigenvalues -- 0.12956 0.13079 0.13380 0.13514 0.13578 Alpha virt. eigenvalues -- 0.13702 0.14008 0.14083 0.14424 0.14649 Alpha virt. eigenvalues -- 0.14798 0.14983 0.15078 0.15190 0.15570 Alpha virt. eigenvalues -- 0.15801 0.16053 0.16371 0.16530 0.16591 Alpha virt. eigenvalues -- 0.16771 0.17082 0.17178 0.17525 0.17784 Alpha virt. eigenvalues -- 0.18060 0.18292 0.18408 0.18751 0.18819 Alpha virt. eigenvalues -- 0.18990 0.19280 0.19411 0.19583 0.19835 Alpha virt. eigenvalues -- 0.20277 0.20395 0.20487 0.21211 0.21326 Alpha virt. eigenvalues -- 0.21428 0.21586 0.21677 0.22091 0.22259 Alpha virt. eigenvalues -- 0.22454 0.22489 0.23045 0.23338 0.23452 Alpha virt. eigenvalues -- 0.24006 0.24144 0.24261 0.24708 0.25053 Alpha virt. eigenvalues -- 0.25316 0.25565 0.25613 0.25761 0.26321 Alpha virt. eigenvalues -- 0.26530 0.26547 0.26724 0.26832 0.27045 Alpha virt. eigenvalues -- 0.27158 0.27498 0.27763 0.27844 0.28129 Alpha virt. eigenvalues -- 0.28215 0.28281 0.28501 0.28895 0.29106 Alpha virt. eigenvalues -- 0.29389 0.29619 0.29745 0.29818 0.30000 Alpha virt. eigenvalues -- 0.30425 0.30533 0.30741 0.30854 0.31093 Alpha virt. eigenvalues -- 0.31145 0.31482 0.31988 0.32165 0.32266 Alpha virt. eigenvalues -- 0.32419 0.33003 0.33197 0.33505 0.33661 Alpha virt. eigenvalues -- 0.34341 0.34455 0.34694 0.34939 0.35174 Alpha virt. eigenvalues -- 0.35506 0.35814 0.36111 0.36456 0.36684 Alpha virt. eigenvalues -- 0.36986 0.37225 0.37439 0.37832 0.38089 Alpha virt. eigenvalues -- 0.38362 0.38911 0.39198 0.39384 0.40020 Alpha virt. eigenvalues -- 0.40185 0.40475 0.40801 0.41477 0.41607 Alpha virt. eigenvalues -- 0.42065 0.42375 0.42458 0.42889 0.43221 Alpha virt. eigenvalues -- 0.43342 0.43687 0.43991 0.44276 0.44536 Alpha virt. eigenvalues -- 0.44826 0.45229 0.45777 0.46236 0.46680 Alpha virt. eigenvalues -- 0.47017 0.47144 0.47610 0.47839 0.48312 Alpha virt. eigenvalues -- 0.48650 0.48860 0.49265 0.49600 0.49956 Alpha virt. eigenvalues -- 0.50134 0.50423 0.50753 0.51105 0.51298 Alpha virt. eigenvalues -- 0.51714 0.51768 0.52303 0.52376 0.53113 Alpha virt. eigenvalues -- 0.53272 0.53657 0.53887 0.54332 0.54690 Alpha virt. eigenvalues -- 0.55211 0.55686 0.55993 0.56369 0.56739 Alpha virt. eigenvalues -- 0.57280 0.57345 0.58118 0.58214 0.58586 Alpha virt. eigenvalues -- 0.58848 0.59073 0.59978 0.60142 0.60508 Alpha virt. eigenvalues -- 0.61036 0.61259 0.61736 0.61802 0.61974 Alpha virt. eigenvalues -- 0.62333 0.62762 0.63172 0.63664 0.63907 Alpha virt. eigenvalues -- 0.64318 0.64559 0.64757 0.65667 0.65685 Alpha virt. eigenvalues -- 0.65896 0.66175 0.66459 0.66872 0.67088 Alpha virt. eigenvalues -- 0.67687 0.67881 0.68118 0.68471 0.68796 Alpha virt. eigenvalues -- 0.68995 0.69287 0.69642 0.70188 0.70296 Alpha virt. eigenvalues -- 0.70411 0.70688 0.71385 0.71507 0.71977 Alpha virt. eigenvalues -- 0.72389 0.72803 0.73160 0.73401 0.74054 Alpha virt. eigenvalues -- 0.74316 0.74964 0.75211 0.75452 0.75752 Alpha virt. eigenvalues -- 0.75864 0.76291 0.76448 0.76754 0.76881 Alpha virt. eigenvalues -- 0.77135 0.77613 0.78019 0.78416 0.78527 Alpha virt. eigenvalues -- 0.78551 0.78848 0.79578 0.79826 0.80020 Alpha virt. eigenvalues -- 0.80208 0.80787 0.81222 0.81802 0.81851 Alpha virt. eigenvalues -- 0.82104 0.82440 0.82696 0.83154 0.83368 Alpha virt. eigenvalues -- 0.83493 0.84112 0.84243 0.84632 0.85116 Alpha virt. eigenvalues -- 0.85183 0.85796 0.86133 0.86479 0.86669 Alpha virt. eigenvalues -- 0.87149 0.87368 0.87909 0.88196 0.88623 Alpha virt. eigenvalues -- 0.89305 0.89708 0.89986 0.90463 0.90516 Alpha virt. eigenvalues -- 0.90632 0.91422 0.91647 0.91687 0.91799 Alpha virt. eigenvalues -- 0.92254 0.92694 0.92905 0.93299 0.93543 Alpha virt. eigenvalues -- 0.93804 0.94007 0.94396 0.94722 0.95302 Alpha virt. eigenvalues -- 0.95374 0.95789 0.96270 0.96558 0.97113 Alpha virt. eigenvalues -- 0.97244 0.97801 0.97935 0.98052 0.98583 Alpha virt. eigenvalues -- 0.99154 0.99476 0.99876 1.00128 1.00277 Alpha virt. eigenvalues -- 1.00713 1.00874 1.01540 1.01707 1.02032 Alpha virt. eigenvalues -- 1.02531 1.02983 1.03189 1.03368 1.03991 Alpha virt. eigenvalues -- 1.04572 1.05021 1.05351 1.05569 1.06231 Alpha virt. eigenvalues -- 1.06882 1.07462 1.07692 1.07980 1.08332 Alpha virt. eigenvalues -- 1.08660 1.09262 1.09361 1.09645 1.10493 Alpha virt. eigenvalues -- 1.11391 1.11826 1.12532 1.12955 1.13243 Alpha virt. eigenvalues -- 1.13565 1.14147 1.14405 1.15091 1.15233 Alpha virt. eigenvalues -- 1.15597 1.16779 1.17323 1.18078 1.18276 Alpha virt. eigenvalues -- 1.18812 1.19449 1.19910 1.20198 1.21011 Alpha virt. eigenvalues -- 1.21053 1.21512 1.21825 1.22332 1.23059 Alpha virt. eigenvalues -- 1.23997 1.24134 1.24449 1.24813 1.25239 Alpha virt. eigenvalues -- 1.25911 1.26472 1.27230 1.27686 1.27987 Alpha virt. eigenvalues -- 1.28474 1.29077 1.29687 1.30007 1.30883 Alpha virt. eigenvalues -- 1.31625 1.32158 1.32412 1.33341 1.33791 Alpha virt. eigenvalues -- 1.34020 1.35139 1.36049 1.36370 1.36698 Alpha virt. eigenvalues -- 1.37452 1.37883 1.38259 1.38809 1.39173 Alpha virt. eigenvalues -- 1.39987 1.41164 1.41601 1.42181 1.42523 Alpha virt. eigenvalues -- 1.42747 1.43706 1.44027 1.44919 1.45321 Alpha virt. eigenvalues -- 1.45522 1.46644 1.47031 1.47287 1.47325 Alpha virt. eigenvalues -- 1.48407 1.48767 1.49358 1.50159 1.50368 Alpha virt. eigenvalues -- 1.50805 1.51436 1.51968 1.52276 1.52411 Alpha virt. eigenvalues -- 1.53226 1.54359 1.54589 1.54669 1.55731 Alpha virt. eigenvalues -- 1.56239 1.56856 1.57758 1.58964 1.59340 Alpha virt. eigenvalues -- 1.59906 1.60235 1.60825 1.61055 1.62557 Alpha virt. eigenvalues -- 1.63322 1.63585 1.64796 1.66153 1.66720 Alpha virt. eigenvalues -- 1.67100 1.67895 1.69374 1.69766 1.69984 Alpha virt. eigenvalues -- 1.70705 1.71565 1.72176 1.73223 1.74236 Alpha virt. eigenvalues -- 1.74558 1.75449 1.75597 1.76228 1.76586 Alpha virt. eigenvalues -- 1.77852 1.78759 1.80197 1.80766 1.81371 Alpha virt. eigenvalues -- 1.81843 1.82104 1.82804 1.83899 1.84422 Alpha virt. eigenvalues -- 1.85482 1.86289 1.87258 1.88582 1.89263 Alpha virt. eigenvalues -- 1.90075 1.90382 1.91047 1.91359 1.92601 Alpha virt. eigenvalues -- 1.93109 1.93615 1.95125 1.96133 1.98127 Alpha virt. eigenvalues -- 1.99136 1.99662 2.01273 2.01863 2.02380 Alpha virt. eigenvalues -- 2.02626 2.03599 2.04569 2.04812 2.06580 Alpha virt. eigenvalues -- 2.07348 2.07871 2.07998 2.08259 2.09594 Alpha virt. eigenvalues -- 2.10525 2.11278 2.12262 2.13322 2.13682 Alpha virt. eigenvalues -- 2.14075 2.15541 2.17138 2.17739 2.17890 Alpha virt. eigenvalues -- 2.19014 2.19295 2.20469 2.20681 2.23121 Alpha virt. eigenvalues -- 2.23800 2.25415 2.26248 2.26939 2.28717 Alpha virt. eigenvalues -- 2.29509 2.31494 2.31840 2.32513 2.33745 Alpha virt. eigenvalues -- 2.34540 2.35351 2.36750 2.37549 2.38907 Alpha virt. eigenvalues -- 2.39415 2.40504 2.41820 2.42307 2.42938 Alpha virt. eigenvalues -- 2.44635 2.46111 2.46477 2.47082 2.48418 Alpha virt. eigenvalues -- 2.48664 2.51017 2.52220 2.52777 2.53820 Alpha virt. eigenvalues -- 2.54261 2.55667 2.56195 2.57114 2.57784 Alpha virt. eigenvalues -- 2.58475 2.60063 2.60617 2.62245 2.62421 Alpha virt. eigenvalues -- 2.65296 2.66158 2.66705 2.68754 2.69744 Alpha virt. eigenvalues -- 2.70320 2.71336 2.72062 2.75011 2.75405 Alpha virt. eigenvalues -- 2.78898 2.80069 2.83063 2.83955 2.86336 Alpha virt. eigenvalues -- 2.88699 2.88985 2.90106 2.90549 2.92298 Alpha virt. eigenvalues -- 2.93100 2.93631 2.93906 2.94758 2.95120 Alpha virt. eigenvalues -- 2.95379 2.95981 2.97799 2.97901 2.99237 Alpha virt. eigenvalues -- 2.99453 2.99954 3.00589 3.01479 3.02466 Alpha virt. eigenvalues -- 3.04478 3.04836 3.05602 3.06939 3.07171 Alpha virt. eigenvalues -- 3.08641 3.09443 3.10647 3.11377 3.12059 Alpha virt. eigenvalues -- 3.13147 3.14021 3.14784 3.15123 3.15987 Alpha virt. eigenvalues -- 3.17049 3.17509 3.18646 3.19478 3.20101 Alpha virt. eigenvalues -- 3.21050 3.23078 3.23129 3.24131 3.24379 Alpha virt. eigenvalues -- 3.25358 3.26094 3.27728 3.28075 3.28670 Alpha virt. eigenvalues -- 3.30265 3.30914 3.31026 3.32362 3.33314 Alpha virt. eigenvalues -- 3.34345 3.34838 3.35223 3.36050 3.36524 Alpha virt. eigenvalues -- 3.37342 3.37667 3.38992 3.39807 3.40463 Alpha virt. eigenvalues -- 3.40707 3.41261 3.41487 3.41832 3.42183 Alpha virt. eigenvalues -- 3.42938 3.43466 3.45186 3.45450 3.46180 Alpha virt. eigenvalues -- 3.46428 3.46947 3.47324 3.48217 3.48786 Alpha virt. eigenvalues -- 3.49090 3.49606 3.50385 3.50805 3.51448 Alpha virt. eigenvalues -- 3.51828 3.52839 3.53535 3.54520 3.54883 Alpha virt. eigenvalues -- 3.55359 3.56043 3.56503 3.56989 3.58401 Alpha virt. eigenvalues -- 3.58758 3.59180 3.59798 3.60077 3.60385 Alpha virt. eigenvalues -- 3.60626 3.61220 3.61714 3.62399 3.63035 Alpha virt. eigenvalues -- 3.63417 3.63555 3.63947 3.64807 3.65164 Alpha virt. eigenvalues -- 3.66012 3.66359 3.66917 3.68019 3.68375 Alpha virt. eigenvalues -- 3.68837 3.69389 3.70045 3.70457 3.71280 Alpha virt. eigenvalues -- 3.72135 3.72462 3.72584 3.73142 3.73814 Alpha virt. eigenvalues -- 3.74157 3.75651 3.76269 3.77052 3.77572 Alpha virt. eigenvalues -- 3.78149 3.78339 3.80556 3.80932 3.81771 Alpha virt. eigenvalues -- 3.82086 3.83443 3.84722 3.85598 3.86563 Alpha virt. eigenvalues -- 3.86747 3.87880 3.88314 3.89055 3.89465 Alpha virt. eigenvalues -- 3.90381 3.90877 3.92217 3.93190 3.94125 Alpha virt. eigenvalues -- 3.94213 3.96084 3.97326 3.98754 4.00422 Alpha virt. eigenvalues -- 4.01302 4.02894 4.03407 4.04093 4.05405 Alpha virt. eigenvalues -- 4.06414 4.06822 4.07117 4.07922 4.08835 Alpha virt. eigenvalues -- 4.09299 4.09870 4.11654 4.13409 4.13807 Alpha virt. eigenvalues -- 4.14502 4.14726 4.15546 4.16685 4.17737 Alpha virt. eigenvalues -- 4.17974 4.20436 4.21045 4.21989 4.22716 Alpha virt. eigenvalues -- 4.25327 4.26372 4.32808 4.33804 4.35234 Alpha virt. eigenvalues -- 4.36162 4.39353 4.42904 4.43667 4.50699 Alpha virt. eigenvalues -- 4.52524 4.52887 4.55811 4.56844 4.59389 Alpha virt. eigenvalues -- 4.67332 4.68507 4.71953 4.80174 4.80914 Alpha virt. eigenvalues -- 4.81161 4.81718 4.82564 4.88021 4.90026 Alpha virt. eigenvalues -- 4.90332 4.95598 4.98326 5.01457 5.03278 Alpha virt. eigenvalues -- 5.04558 5.05541 5.09446 5.09896 5.10361 Alpha virt. eigenvalues -- 5.11530 5.13212 5.14199 5.16370 5.17142 Alpha virt. eigenvalues -- 5.19783 5.21762 5.25191 5.27502 5.28559 Alpha virt. eigenvalues -- 5.32330 5.33612 5.38361 5.44413 5.45991 Alpha virt. eigenvalues -- 5.48808 5.53579 5.61042 5.61999 5.71562 Alpha virt. eigenvalues -- 5.78002 5.79153 5.94470 6.04542 6.50850 Alpha virt. eigenvalues -- 6.57900 6.65453 6.76655 6.91856 6.97711 Alpha virt. eigenvalues -- 6.99468 7.11266 7.15822 7.25559 7.48130 Alpha virt. eigenvalues -- 8.14600 8.15537 8.16285 8.18644 8.20588 Alpha virt. eigenvalues -- 8.24093 8.24159 8.24744 8.27360 8.27684 Alpha virt. eigenvalues -- 8.28937 8.29991 8.30072 8.31646 8.32380 Alpha virt. eigenvalues -- 8.34639 8.36964 8.38003 8.39190 8.39764 Alpha virt. eigenvalues -- 8.40127 8.40834 8.42674 8.43506 8.43946 Alpha virt. eigenvalues -- 8.44976 8.45604 8.47425 8.48354 8.50206 Alpha virt. eigenvalues -- 8.54095 8.54497 8.55661 8.57625 8.60430 Alpha virt. eigenvalues -- 8.61950 8.63217 8.63982 8.65508 8.67217 Alpha virt. eigenvalues -- 8.68244 8.68496 8.71186 8.72232 8.72711 Alpha virt. eigenvalues -- 8.75301 8.77314 8.79490 8.81382 8.84132 Alpha virt. eigenvalues -- 8.88402 8.90403 9.10304 9.16790 9.20307 Alpha virt. eigenvalues -- 9.22605 9.26353 9.29249 9.50860 9.58318 Alpha virt. eigenvalues -- 9.75253 9.79511 17.53437 17.92636 18.03557 Alpha virt. eigenvalues -- 23.78936 23.82313 23.93851 23.99650 24.06098 Alpha virt. eigenvalues -- 24.08310 24.10069 24.11278 24.11817 24.13827 Alpha virt. eigenvalues -- 24.14662 24.15260 24.16687 24.18605 24.21609 Alpha virt. eigenvalues -- 24.23902 24.25794 24.26521 24.27728 24.32497 Alpha virt. eigenvalues -- 24.33047 24.36421 35.71592 35.72893 35.82901 Alpha virt. eigenvalues -- 35.83805 35.96742 50.28945 67.01033 67.04547 Alpha virt. eigenvalues -- 189.68051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.368303 -0.005448 0.000005 0.017820 -0.012537 -0.005517 2 F -0.005448 9.227981 0.000169 -0.003845 -0.001581 -0.001572 3 F 0.000005 0.000169 9.293621 0.002674 0.000595 0.000139 4 O 0.017820 -0.003845 0.002674 8.173805 0.053057 -0.044514 5 N -0.012537 -0.001581 0.000595 0.053057 6.702699 -0.103114 6 N -0.005517 -0.001572 0.000139 -0.044514 -0.103114 7.250869 7 N 0.000496 -0.000494 0.001173 -0.004292 0.050775 -0.024525 8 N -0.303887 -0.000393 -0.000019 0.009420 -0.005258 0.005725 9 N 0.000052 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004404 -0.002432 0.001265 0.012298 -0.024276 0.253700 11 C -0.014990 -0.004385 -0.013908 -0.030008 0.171228 -0.191407 12 C 0.235860 -0.058999 0.000159 -0.002490 -0.349649 -0.266450 13 C -0.055597 -0.093676 -0.026899 0.306073 -0.129499 0.069700 14 C 0.248591 -0.021589 0.005154 -0.090937 0.015489 -0.043980 15 C -0.166759 -0.028936 -0.003009 0.077998 -0.007885 0.008682 16 C -0.804487 0.023263 0.000239 -0.012280 0.015526 -0.030234 17 C -2.707732 -0.003079 -0.000001 -0.051663 0.014503 0.011664 18 C 2.139681 0.005184 0.000006 -0.001230 0.006836 -0.008336 19 C -0.013827 -0.000000 0.000000 -0.000251 -0.000173 0.000090 20 C 0.277356 -0.000079 -0.000001 0.001811 -0.003433 0.004866 21 C -0.206446 -0.000055 -0.000000 -0.001208 -0.000442 0.002565 22 C -0.020081 -0.000004 -0.000000 0.001364 -0.000891 0.000935 23 C -0.031084 -0.000001 0.000000 0.000260 -0.000808 0.000133 24 C -0.042858 0.000004 0.000001 -0.003293 0.002080 -0.002555 25 C 0.286871 0.000169 -0.000001 0.022636 -0.002971 -0.007710 26 C -0.091823 -0.000135 -0.069579 -0.082968 0.038261 0.155153 27 C 0.023362 0.011840 -0.040290 -0.090436 0.126476 0.079121 28 C 0.018807 -0.007341 0.313691 0.047122 0.044330 -0.011375 29 C -0.006818 0.069895 -0.200760 0.030609 0.016897 0.014977 30 C -0.027962 -0.007904 0.035912 0.000434 0.032634 -0.019856 31 C -0.106465 0.160188 0.012199 -0.027551 0.082982 0.000729 32 H 0.000290 -0.000051 -0.000031 0.000937 0.025706 -0.060265 33 H -0.000296 0.002480 -0.002079 -0.003464 -0.083354 0.004367 34 H 0.017228 -0.001518 0.000434 0.067188 -0.078975 0.102982 35 H -0.174821 0.014735 0.000094 -0.012255 -0.006145 -0.006055 36 H -0.204556 -0.000048 -0.000000 -0.000180 -0.000795 0.000614 37 H 0.010532 0.000003 0.000000 -0.000283 0.000282 -0.000236 38 H 0.000743 -0.000000 -0.000000 0.000021 0.000005 0.000017 39 H 0.000080 0.000000 0.000000 -0.000283 -0.000062 0.000359 40 H 0.003789 0.000052 -0.000009 0.006031 0.003585 -0.006793 41 H -0.001367 -0.001084 -0.022505 -0.004827 0.006549 -0.010907 42 H 0.000018 -0.001288 -0.010722 -0.000339 -0.000007 -0.000213 43 H 0.000931 -0.017954 -0.000861 0.000012 -0.000868 0.000146 44 H -0.000930 0.001836 -0.000050 0.010752 0.017395 -0.009384 45 H -0.067432 -0.003289 0.000028 -0.015918 -0.077058 0.024124 46 H -0.004320 -0.001847 0.000571 -0.021792 -0.003475 0.002467 47 H 0.014440 0.000247 -0.000162 -0.002413 -0.000404 0.000245 48 H 0.000559 0.002619 -0.001417 0.010348 0.001565 -0.001508 7 8 9 10 11 12 1 S 0.000496 -0.303887 0.000052 0.004404 -0.014990 0.235860 2 F -0.000494 -0.000393 -0.000000 -0.002432 -0.004385 -0.058999 3 F 0.001173 -0.000019 0.000000 0.001265 -0.013908 0.000159 4 O -0.004292 0.009420 0.000000 0.012298 -0.030008 -0.002490 5 N 0.050775 -0.005258 0.000000 -0.024276 0.171228 -0.349649 6 N -0.024525 0.005725 0.000000 0.253700 -0.191407 -0.266450 7 N 6.840965 -0.000040 0.000000 0.289259 0.175981 0.067411 8 N -0.000040 7.016936 0.000025 0.001710 0.004196 0.162059 9 N 0.000000 0.000025 6.959335 0.000000 0.000000 -0.000001 10 C 0.289259 0.001710 0.000000 5.298785 -0.337748 -0.025940 11 C 0.175981 0.004196 0.000000 -0.337748 6.738915 -1.259807 12 C 0.067411 0.162059 -0.000001 -0.025940 -1.259807 14.785359 13 C 0.000592 0.122316 -0.000010 -0.044354 0.342253 -2.585480 14 C 0.008187 -0.378848 0.000021 -0.020569 -0.059504 0.681384 15 C 0.001473 0.135496 -0.000000 0.003132 -0.011958 -0.356928 16 C 0.003123 0.432538 -0.000140 -0.013074 0.013887 0.320659 17 C -0.000611 0.161733 -0.000107 -0.002354 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0.000137 0.001129 -0.034268 -0.033598 -0.000301 35 H -0.000261 -0.000004 -0.000001 -0.002968 -0.001235 -0.000412 36 H -0.038109 0.002344 -0.000182 -0.000229 0.000090 0.000001 37 H 0.599667 -0.008010 0.001140 -0.003698 0.000007 -0.000000 38 H -0.008010 0.524772 -0.001645 0.001564 -0.000001 0.000000 39 H 0.001140 -0.001645 0.520849 -0.010775 -0.000021 -0.000000 40 H -0.003698 0.001564 -0.010775 0.615380 0.001552 0.000006 41 H 0.000007 -0.000001 -0.000021 0.001552 0.549143 0.002864 42 H -0.000000 0.000000 -0.000000 0.000006 0.002864 0.535025 43 H 0.000000 -0.000000 -0.000000 0.000004 0.000014 0.014293 44 H 0.000349 -0.000017 0.000015 0.000429 -0.000513 -0.000454 45 H 0.000549 -0.000168 -0.000195 -0.002103 -0.003992 -0.000166 46 H 0.000465 -0.000051 0.000315 -0.007559 -0.001074 -0.000092 47 H -0.000528 0.000045 -0.000056 0.001825 -0.000275 0.000123 48 H 0.000022 -0.000000 -0.000014 0.000566 -0.001954 -0.000529 43 44 45 46 47 48 1 S 0.000931 -0.000930 -0.067432 -0.004320 0.014440 0.000559 2 F -0.017954 0.001836 -0.003289 -0.001847 0.000247 0.002619 3 F -0.000861 -0.000050 0.000028 0.000571 -0.000162 -0.001417 4 O 0.000012 0.010752 -0.015918 -0.021792 -0.002413 0.010348 5 N -0.000868 0.017395 -0.077058 -0.003475 -0.000404 0.001565 6 N 0.000146 -0.009384 0.024124 0.002467 0.000245 -0.001508 7 N 0.000071 -0.006642 0.005797 -0.000073 0.000076 0.000288 8 N -0.000151 0.010550 -0.025134 -0.006088 0.001810 0.007241 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000203 -0.005069 -0.025495 -0.001568 0.000327 0.001357 11 C 0.001993 0.054606 0.003250 0.005148 -0.001036 -0.008651 12 C -0.002029 0.345672 0.186730 -0.015470 -0.039637 0.022620 13 C 0.011457 -0.147249 0.055587 -0.028853 -0.034621 0.028807 14 C -0.004063 0.027254 0.017958 0.017298 -0.073757 -0.155192 15 C 0.003094 -0.003872 -0.066382 0.288845 0.539529 0.476775 16 C -0.002675 0.016423 0.080590 0.012378 -0.000429 -0.073097 17 C -0.000112 -0.008330 0.032613 -0.010127 0.002249 -0.007538 18 C -0.000335 -0.007427 -0.040318 -0.013189 -0.009586 0.003034 19 C 0.000000 0.000096 0.001325 0.000166 -0.000107 0.000006 20 C -0.000014 -0.003141 0.009793 -0.002461 -0.001044 0.002954 21 C -0.000009 -0.002222 -0.003770 0.002590 -0.001608 0.000316 22 C -0.000000 -0.000562 -0.002259 0.000704 -0.000122 0.000109 23 C 0.000000 0.000151 0.005049 0.001223 -0.000707 -0.000031 24 C 0.000003 0.001689 0.002995 0.000129 0.000213 -0.001404 25 C 0.000015 0.004600 -0.009253 0.008904 -0.001452 -0.002296 26 C 0.041879 -0.067036 0.007553 0.037642 0.012065 0.010828 27 C -0.002628 0.007843 0.011987 0.029588 -0.005823 0.010842 28 C -0.013804 0.001410 0.007419 0.001382 -0.007914 -0.012785 29 C -0.044726 0.006261 0.000636 -0.001371 0.001909 0.012610 30 C 0.276143 0.072631 -0.029374 -0.002365 0.006166 0.018424 31 C -0.005178 0.038047 -0.045028 -0.011230 0.010322 0.051008 32 H -0.000048 0.002066 -0.004265 -0.000150 0.000013 0.000061 33 H -0.000022 -0.028860 0.018706 0.000484 -0.000369 -0.001030 34 H -0.000056 -0.002704 0.024954 0.009117 0.004306 -0.002388 35 H -0.005723 -0.028601 0.038465 0.017191 -0.036307 -0.029030 36 H -0.000005 -0.000915 -0.002455 -0.000757 0.001662 -0.000472 37 H 0.000000 0.000349 0.000549 0.000465 -0.000528 0.000022 38 H -0.000000 -0.000017 -0.000168 -0.000051 0.000045 -0.000000 39 H -0.000000 0.000015 -0.000195 0.000315 -0.000056 -0.000014 40 H 0.000004 0.000429 -0.002103 -0.007559 0.001825 0.000566 41 H 0.000014 -0.000513 -0.003992 -0.001074 -0.000275 -0.001954 42 H 0.014293 -0.000454 -0.000166 -0.000092 0.000123 -0.000529 43 H 0.552153 -0.002218 0.000365 0.000346 0.000127 -0.001438 44 H -0.002218 0.624176 -0.130776 -0.003080 0.001631 0.002316 45 H 0.000365 -0.130776 0.720728 0.008008 -0.006596 -0.005059 46 H 0.000346 -0.003080 0.008008 0.547294 -0.036181 -0.051669 47 H 0.000127 0.001631 -0.006596 -0.036181 0.475210 -0.001340 48 H -0.001438 0.002316 -0.005059 -0.051669 -0.001340 0.519143 Mulliken charges: 1 1 S -0.592175 2 F -0.251637 3 F -0.275825 4 O -0.343950 5 N 0.464207 6 N -0.137862 7 N -0.347437 8 N 0.062106 9 N -0.273068 10 C 0.170119 11 C 0.016448 12 C -0.848790 13 C -0.435108 14 C -0.289671 15 C -0.840097 16 C 0.934902 17 C 0.409081 18 C -0.398580 19 C -0.685836 20 C 0.629744 21 C -0.232090 22 C -0.300152 23 C 0.803483 24 C -0.494402 25 C 0.033180 26 C 0.230741 27 C -0.203801 28 C -0.023793 29 C -0.120086 30 C -0.241713 31 C 0.268234 32 H 0.108000 33 H 0.100888 34 H 0.403922 35 H 0.250710 36 H 0.144715 37 H 0.130683 38 H 0.181683 39 H 0.201649 40 H 0.098071 41 H 0.190122 42 H 0.193235 43 H 0.202078 44 H 0.211853 45 H 0.301280 46 H 0.232584 47 H 0.187934 48 H 0.174424 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.592175 2 F -0.251637 3 F -0.275825 4 O 0.059971 5 N 0.464207 6 N -0.137862 7 N -0.347437 8 N 0.062106 9 N -0.273068 10 C 0.278119 11 C 0.117336 12 C -0.335657 13 C -0.435108 14 C -0.038961 15 C -0.245155 16 C 0.934902 17 C 0.553796 18 C -0.398580 19 C -0.685836 20 C 0.629744 21 C -0.101407 22 C -0.118469 23 C 0.803483 24 C -0.292754 25 C 0.131251 26 C 0.230741 27 C -0.013678 28 C -0.023793 29 C 0.073149 30 C -0.039635 31 C 0.268234 Electronic spatial extent (au): = 99940.2068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0541 Y= 0.6226 Z= -2.8129 Tot= 10.4588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.6056 YY= -197.5174 ZZ= -232.2269 XY= -82.8007 XZ= -75.6648 YZ= -5.3380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8444 YY= 12.9325 ZZ= -21.7769 XY= -82.8007 XZ= -75.6648 YZ= -5.3380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.5653 YYY= -5132.7706 ZZZ= -3904.2525 XYY= -873.6993 XXY= -1688.5894 XXZ= -1198.9889 XZZ= -876.7694 YZZ= -1576.0564 YYZ= -1199.7991 XYZ= -466.0509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4086.8828 YYYY= -94087.3436 ZZZZ= -59115.0752 XXXY= -2116.0651 XXXZ= -2660.7872 YYYX= -10411.1000 YYYZ= -27111.0634 ZZZX= -11227.2096 ZZZY= -24140.8127 XXYY= -16241.6362 XXZZ= -10720.7651 YYZZ= -21972.6044 XXYZ= -8382.9793 YYXZ= -4179.8203 ZZXY= -4722.8747 N-N= 3.127121735813D+03 E-N=-1.046106145257D+04 KE= 1.789546879953D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\23-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1 \S,0,-2.963346,7.934005,6.651641\F,0,-2.03348,10.791897,2.892943\F,0,2 .330427,9.570808,-0.073278\O,0,1.107542,8.410837,4.416126\N,0,1.139988 ,11.152629,5.064387\N,0,2.16875,10.875922,5.890109\N,0,2.738525,12.508 545,4.434585\N,0,-0.478882,7.355813,6.488332\N,0,3.707006,4.241676,12. 056718\C,0,3.100287,11.713528,5.476448\C,0,1.500071,12.121402,4.200877 \C,0,-0.086697,10.387083,5.130331\C,0,-0.047047,9.169789,4.171171\C,0, -1.327769,8.298336,4.357739\C,0,-1.293601,7.068915,3.440062\C,0,-1.457 885,7.852549,5.790808\C,0,-2.195273,7.250139,8.02759\C,0,-0.874476,7.0 14119,7.766723\C,0,2.936077,4.713992,11.333921\C,0,0.108859,6.431822,8 .698281\C,0,-0.140721,6.388272,10.075657\C,0,0.780872,5.823523,10.9429 96\C,0,1.975855,5.299551,10.436797\C,0,2.241287,5.346993,9.064426\C,0, 1.310569,5.910801,8.204375\C,0,0.048636,9.668731,2.734309\C,0,1.163735 ,9.371491,1.952152\C,0,1.248233,9.869668,0.66084\C,0,0.260973,10.66494 2,0.101222\C,0,-0.856146,10.968319,0.872964\C,0,-0.940069,10.468427,2. 161393\H,0,4.072587,11.757374,5.945536\H,0,0.833756,12.504642,3.439954 \H,0,1.010898,8.011556,5.298141\H,0,-2.196965,8.913809,4.110615\H,0,-2 .752096,7.042103,8.928924\H,0,-1.0534,6.815251,10.477742\H,0,0.58772,5 .792777,12.009291\H,0,3.170518,4.941085,8.680817\H,0,1.505609,5.946023 ,7.138827\H,0,1.961098,8.7621,2.357479\H,0,0.371482,11.034066,-0.91121 4\H,0,-1.661409,11.585871,0.492833\H,0,-0.929917,11.037472,4.890379\H, 0,-0.180548,10.044673,6.162651\H,0,-0.400353,6.477147,3.649388\H,0,-2. 176666,6.447446,3.604255\H,0,-1.273975,7.375087,2.391698\\Version=ES64 L-G16RevA.03\HF=-1795.3218569\RMSD=5.252e-09\PG=C01 [X(C22H17F2N5O1S1) ]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 2 days 6 hours 9 minutes 21.6 seconds. Elapsed time: 0 days 13 hours 33 minutes 37.7 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 19:37:18 2024.