Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-119765.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= 119767. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=dms o) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99291 7.92784 6.67745 F -2.00663 10.81246 2.8356 F 2.4125 9.46888 0.00028 O 1.07299 8.39339 4.47168 N 1.11714 11.17005 5.08423 N 2.15218 10.90693 5.91391 N 2.69886 12.55181 4.46177 N -0.51145 7.35817 6.4863 N 3.78987 4.28159 11.97832 C 3.07149 11.76008 5.50214 C 1.46321 12.14601 4.22723 C -0.10486 10.39623 5.14546 C -0.06443 9.16905 4.19366 C -1.36523 8.31959 4.37233 C -1.37393 7.10442 3.43367 C -1.49947 7.85942 5.80052 C -2.20929 7.23568 8.04067 C -0.891 7.00704 7.7654 C 2.99785 4.74395 11.26824 C 0.10963 6.42881 8.6814 C -0.10841 6.39827 10.06424 C 0.83283 5.84337 10.91633 C 2.01747 5.3159 10.3895 C 2.2512 5.34863 9.0104 C 1.30049 5.90236 8.16727 C 0.0627 9.6523 2.75156 C 1.18824 9.32519 1.99743 C 1.31365 9.7993 0.70184 C 0.35346 10.59992 0.10592 C -0.7751 10.9324 0.84687 C -0.8989 10.4577 2.14135 H 4.04281 11.81752 5.97275 H 0.79321 12.52552 3.46928 H 0.90415 7.94605 5.32059 H -2.21975 8.95727 4.13601 H -2.75782 7.02208 8.94589 H -1.01155 6.82539 10.48591 H 0.65825 5.8252 11.98588 H 3.16986 4.94007 8.60523 H 1.47526 5.92399 7.09811 H 1.96144 8.70507 2.4305 H 0.48603 10.95335 -0.90934 H -1.55833 11.55571 0.43244 H -0.94632 11.04513 4.90098 H -0.21004 10.06158 6.1778 H -0.49488 6.48232 3.6148 H -2.27065 6.50322 3.60006 H -1.36516 7.42684 2.3901 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927836 6.677454 2 9 0 -2.006634 10.812456 2.835599 3 9 0 2.412499 9.468878 0.000279 4 8 0 1.072986 8.393395 4.471685 5 7 0 1.117141 11.170046 5.084235 6 7 0 2.152176 10.906930 5.913912 7 7 0 2.698858 12.551813 4.461771 8 7 0 -0.511453 7.358174 6.486300 9 7 0 3.789872 4.281590 11.978324 10 6 0 3.071494 11.760075 5.502139 11 6 0 1.463214 12.146014 4.227231 12 6 0 -0.104861 10.396226 5.145460 13 6 0 -0.064433 9.169052 4.193656 14 6 0 -1.365225 8.319595 4.372329 15 6 0 -1.373931 7.104417 3.433670 16 6 0 -1.499471 7.859422 5.800515 17 6 0 -2.209288 7.235677 8.040666 18 6 0 -0.890996 7.007041 7.765397 19 6 0 2.997849 4.743948 11.268241 20 6 0 0.109625 6.428806 8.681399 21 6 0 -0.108407 6.398268 10.064241 22 6 0 0.832827 5.843367 10.916329 23 6 0 2.017471 5.315895 10.389504 24 6 0 2.251196 5.348625 9.010399 25 6 0 1.300492 5.902355 8.167269 26 6 0 0.062700 9.652301 2.751559 27 6 0 1.188242 9.325193 1.997434 28 6 0 1.313645 9.799297 0.701840 29 6 0 0.353460 10.599917 0.105920 30 6 0 -0.775097 10.932396 0.846874 31 6 0 -0.898901 10.457701 2.141348 32 1 0 4.042806 11.817517 5.972750 33 1 0 0.793209 12.525519 3.469275 34 1 0 0.904146 7.946046 5.320585 35 1 0 -2.219753 8.957270 4.136013 36 1 0 -2.757815 7.022080 8.945886 37 1 0 -1.011552 6.825391 10.485911 38 1 0 0.658252 5.825203 11.985884 39 1 0 3.169855 4.940070 8.605226 40 1 0 1.475259 5.923987 7.098106 41 1 0 1.961436 8.705065 2.430499 42 1 0 0.486030 10.953352 -0.909337 43 1 0 -1.558326 11.555707 0.432438 44 1 0 -0.946315 11.045130 4.900984 45 1 0 -0.210043 10.061580 6.177801 46 1 0 -0.494880 6.482320 3.614803 47 1 0 -2.270645 6.503222 3.600055 48 1 0 -1.365162 7.426843 2.390103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904450 0.000000 3 F 8.727999 5.419684 0.000000 4 O 4.649054 4.244136 4.790034 0.000000 5 N 5.472004 3.865515 5.515300 2.843758 0.000000 6 N 5.994160 5.175001 6.091536 3.092334 1.352365 7 N 7.660723 5.273657 5.430599 4.464975 2.190564 8 N 2.553175 5.243591 7.421121 2.764200 4.375897 9 N 9.348824 12.642829 13.125497 8.979869 10.105582 10 C 7.269420 5.813416 5.996192 4.048506 2.083812 11 C 6.607094 3.969239 5.092673 3.780765 1.344149 12 C 4.096438 3.020835 5.802582 2.419221 1.447700 13 C 4.035576 2.883963 4.879498 1.404516 2.488619 14 C 2.848938 2.997883 5.891254 2.441350 3.846300 15 C 3.717695 3.808878 5.631687 2.954038 5.045705 16 C 1.733227 4.215252 7.178899 2.944223 4.280181 17 C 1.717993 6.318793 9.539178 4.985104 5.940107 18 C 2.539595 6.326827 8.790380 4.077713 5.343394 19 C 8.191563 11.531743 12.232521 7.950895 9.114479 20 C 3.986055 7.607123 9.481936 4.744404 6.036061 21 C 4.704284 8.679953 10.819748 6.054164 7.005162 22 C 6.078599 9.902150 11.610333 6.934966 7.903649 23 C 6.760585 10.171877 11.195504 6.736738 7.951576 24 C 6.292508 9.279586 9.908823 5.590951 7.112650 25 C 4.975486 7.966987 8.980889 4.462553 6.106332 26 C 5.265283 2.373850 3.622808 2.358889 2.976033 27 C 6.429406 3.622389 2.346930 2.646403 3.596787 28 C 7.599788 4.074760 1.344933 4.030659 4.595971 29 C 7.843679 3.614743 2.351606 4.944326 5.068715 30 C 6.923999 2.342242 3.608237 4.795956 4.646748 31 C 5.600122 1.354588 4.065380 3.685128 3.637643 32 H 8.070166 6.888221 6.621512 4.774687 3.125411 33 H 6.765045 3.342940 4.898886 4.261168 2.133151 34 H 4.126561 4.781642 5.735835 0.974299 3.239661 35 H 2.848936 2.275568 6.230875 3.357493 4.114652 36 H 2.453864 7.229580 10.618044 6.047645 6.865366 37 H 4.432327 8.684132 11.342867 6.555521 7.251584 38 H 6.777279 10.756488 12.649446 7.951780 8.741321 39 H 7.114968 9.724688 9.753400 5.780006 7.444704 40 H 4.914970 7.361364 7.988981 3.627380 5.630725 41 H 6.571628 4.511184 2.587052 2.247871 3.719043 42 H 8.877849 4.500863 2.596603 5.987762 6.030602 43 H 7.363404 2.555110 4.506558 5.765374 5.380156 44 H 4.130610 2.333287 6.146797 3.360591 2.075340 45 H 3.542159 3.868057 6.737269 2.709213 2.045972 46 H 4.208268 4.652165 5.516989 2.616230 5.170359 47 H 3.467215 4.384472 6.609489 3.938573 5.954757 48 H 4.613236 3.474526 4.914457 3.348398 5.237532 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473949 6.432628 0.000000 9 N 9.129856 11.228779 7.624244 0.000000 10 C 1.320060 1.359438 5.760453 9.918910 0.000000 11 C 2.203382 1.321551 5.650320 11.284589 2.088278 12 C 2.438350 3.602059 3.345583 9.962216 3.475131 13 C 3.300433 4.376155 2.955558 9.967146 4.273121 14 C 4.630647 5.868257 2.474294 10.036517 5.726941 15 C 5.748403 6.878861 3.182265 10.375178 6.761325 16 C 4.757593 6.437137 1.302970 8.885007 6.016464 17 C 6.084698 8.072155 2.305147 7.760264 7.402767 18 C 5.281858 7.385492 1.379651 6.862023 6.589006 19 C 8.207701 10.362441 6.482001 1.159868 9.081817 20 C 5.646644 7.874046 2.463315 5.387436 6.877702 21 C 6.531730 8.782626 3.726329 4.831213 7.724864 22 C 7.239097 9.494558 4.871025 3.508717 8.326615 23 C 7.163012 9.378743 5.079504 2.595292 8.156271 24 C 6.363395 8.530905 4.247540 3.509226 7.354418 25 C 5.554165 7.739602 2.868486 4.831980 6.674747 26 C 3.992553 4.275666 4.420516 11.307941 4.589253 27 C 4.332420 4.331973 5.187296 11.481488 4.664573 28 C 5.394041 4.861300 6.538352 12.795932 5.475176 29 C 6.087890 5.318292 7.208760 13.881072 6.152467 30 C 5.851876 5.268620 6.681893 13.747048 6.095310 31 C 4.872691 4.765872 5.351242 12.525775 5.362381 32 H 2.099312 2.151382 6.394587 9.639559 1.080843 33 H 3.231543 2.148776 6.124217 12.220731 3.147860 34 H 3.267484 5.017135 1.925722 8.129031 4.390578 35 H 5.106453 6.100786 3.316511 10.930664 6.141605 36 H 6.956503 8.969979 3.347934 7.718690 8.263706 37 H 6.897196 9.102160 4.065814 5.634882 8.115439 38 H 8.057580 10.296778 5.827833 3.491395 9.115119 39 H 6.624369 8.679210 4.887648 3.492250 7.493417 40 H 5.166261 7.237094 2.525515 5.645479 6.257396 41 H 4.125380 4.412179 4.937491 10.680415 4.472168 42 H 7.023882 6.024989 8.283461 14.883534 6.960061 43 H 6.650962 5.945702 7.440731 14.656858 6.868687 44 H 3.262785 3.968663 4.036828 10.875003 4.124963 45 H 2.522763 4.196156 2.737594 9.113379 3.756313 46 H 5.645350 6.910576 3.002148 9.651466 6.643475 47 H 6.656420 7.875530 3.486561 10.576432 7.732456 48 H 6.074529 6.861005 4.184778 11.331415 6.938702 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.346212 1.553551 0.000000 14 C 4.760525 2.549244 1.563829 0.000000 15 C 5.839249 3.921323 2.560289 1.535518 0.000000 16 C 5.443124 2.968065 2.521202 1.506485 2.487518 17 C 7.220870 4.774924 4.810180 3.917144 4.683958 18 C 6.668581 4.355302 4.256152 3.668869 4.359652 19 C 10.330610 8.891766 8.888693 8.909280 9.277110 20 C 7.372807 5.318768 5.261091 4.931364 5.495093 21 C 8.341299 6.338619 6.491760 6.137504 6.787096 22 C 9.212208 7.410176 7.553780 7.333967 7.902545 23 C 9.215820 7.603555 7.587468 7.528030 7.942547 24 C 8.348899 6.779899 6.569537 6.589147 6.879263 25 C 7.384691 5.594750 5.322023 5.229786 5.568164 26 C 3.218331 2.512422 1.526216 2.538104 3.003481 27 C 3.606194 3.567814 2.533173 3.629263 3.682302 28 C 4.237668 4.702578 3.806453 4.778949 4.684905 29 C 4.539513 5.064436 4.351045 5.133809 5.126043 30 C 4.231988 4.383439 3.849075 4.427619 4.658706 31 C 3.575038 3.107888 2.562991 3.125097 3.624950 32 H 3.131939 4.461795 5.200861 6.636536 7.615857 33 H 1.080476 2.854823 3.539230 4.812914 5.838331 34 H 4.375810 2.655588 1.924541 2.487724 3.075455 35 H 4.872438 2.749972 2.166467 1.092105 2.154476 36 H 8.144783 5.732911 5.869198 4.953814 5.683875 37 H 8.579311 6.487940 6.781022 6.303461 7.067056 38 H 10.039786 8.262445 8.510136 8.263333 8.882934 39 H 8.602621 7.243161 6.914250 7.064387 7.216327 40 H 6.852422 5.129379 4.619191 4.608378 4.789508 41 H 3.913643 3.807968 2.725464 3.871171 3.833158 42 H 5.362990 6.109019 5.433900 6.185452 6.093888 43 H 4.886576 5.066511 4.698361 5.102201 5.371720 44 H 2.733444 1.090362 2.190365 2.807758 4.226711 45 H 3.308984 1.090311 2.180514 2.762008 4.198774 46 H 6.023838 4.220626 2.781885 2.169545 1.092037 47 H 6.795304 4.715334 3.510895 2.171498 1.092344 48 H 5.800459 4.242356 2.824888 2.173989 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431291 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734862 6.613640 5.702159 0.000000 20 C 3.596574 2.537506 1.474672 4.227569 0.000000 21 C 4.716926 3.034767 2.503544 3.719572 1.400258 22 C 5.972909 4.411624 3.775457 2.453545 2.420882 23 C 6.316425 5.202701 4.266743 1.435424 2.792144 24 C 5.538498 4.939359 3.764803 2.453768 2.421024 25 C 4.155891 3.756638 2.486856 3.720075 1.399873 26 C 3.866643 6.243129 5.748522 10.258699 6.749528 27 C 4.882183 7.240852 6.554880 10.498112 7.363957 28 C 6.137852 8.534727 7.908917 11.833931 8.745469 29 C 6.585748 8.991439 8.551317 12.879541 9.539207 30 C 5.874219 8.214212 7.955363 12.693971 9.079914 31 C 4.527830 6.848394 6.598261 11.451280 7.747347 32 H 6.812710 8.022357 7.120159 8.897727 7.200340 33 H 5.697677 7.608879 7.193526 11.235531 8.050058 34 H 2.452593 4.194870 3.175117 7.071891 3.772049 35 H 2.120057 4.267354 4.329136 9.790001 5.699093 36 H 3.489689 1.079782 2.208799 6.611421 2.940092 37 H 4.822885 2.753567 2.729236 4.584729 2.161153 38 H 6.859490 5.077102 4.648593 2.675414 3.403667 39 H 6.179937 5.875689 4.633378 2.675761 3.403990 40 H 3.778713 4.023038 2.686530 4.593561 2.150957 41 H 4.904080 7.143389 6.283374 9.740138 6.905383 42 H 7.650930 10.059245 9.629153 13.898178 10.611099 43 H 6.517840 8.773343 8.654940 13.585780 9.854569 44 H 3.356169 5.095551 4.951170 9.787915 6.059455 45 H 2.579626 3.931027 3.509183 8.029966 4.423487 46 H 2.771813 4.805726 4.202341 8.590472 5.102811 47 H 2.697408 4.501031 4.416711 9.468535 5.611709 48 H 3.440360 5.716464 5.412472 10.249640 6.538462 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407630 1.399697 0.000000 24 C 2.789276 2.426749 1.399153 0.000000 25 C 2.414421 2.789179 2.407555 1.386118 0.000000 26 C 8.005831 9.042375 8.997986 7.904696 6.702547 27 C 8.678800 9.581029 9.337501 8.131706 7.056577 28 C 10.061997 10.964322 10.697995 9.472045 8.421340 29 C 10.818287 11.820300 11.680836 10.510339 9.378129 30 C 10.293816 11.396384 11.419514 10.343118 9.121270 31 C 8.937344 10.064356 10.147683 9.121931 7.867670 32 H 7.958714 8.392461 8.116698 7.367750 6.879342 33 H 9.047082 10.005565 10.068121 9.183550 8.136018 34 H 5.091478 5.978185 5.818172 4.709126 3.526666 35 H 6.793391 8.061471 8.385692 7.534676 6.162439 36 H 2.942656 4.262009 5.272424 5.281553 4.281341 37 H 1.084394 2.133393 3.385684 3.873435 3.402006 38 H 2.146831 1.083861 2.157614 3.408535 3.873015 39 H 3.873250 3.408642 2.157054 1.083982 2.147631 40 H 3.395717 3.872731 3.390733 2.142425 1.083569 41 H 8.238906 9.026205 8.650744 7.392208 6.418922 42 H 11.896283 12.887148 12.719671 11.529525 10.419246 43 H 11.021482 12.176223 12.282701 11.252633 9.998042 44 H 6.996759 8.149114 8.469475 7.717612 6.493450 45 H 5.341779 6.429195 6.724715 6.024388 4.851685 46 H 6.461554 7.448715 7.319087 6.159436 4.927948 47 H 6.817037 7.974636 8.117531 7.145066 5.828679 48 H 7.844093 8.946233 8.938049 7.824663 6.542585 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405789 1.385303 0.000000 29 C 2.825230 2.428911 1.384943 0.000000 30 C 2.443025 2.785963 2.380712 1.390394 0.000000 31 C 1.394885 2.378960 2.720485 2.394076 1.384314 32 H 5.559269 5.492117 6.269292 7.036584 7.090150 33 H 3.050269 3.544637 3.919418 3.900446 3.445956 34 H 3.196753 3.609167 4.993499 5.876991 5.634912 35 H 2.758509 4.040213 4.998745 5.055825 4.099584 36 H 7.296784 8.316050 9.604895 10.031249 9.209546 37 H 8.304555 9.118242 10.487073 11.128994 10.480193 38 H 10.013697 10.597167 11.981344 12.807199 12.337563 39 H 8.131725 8.174290 9.461560 10.592646 10.567055 40 H 5.898145 6.137380 7.480399 8.486072 8.320226 41 H 2.146051 1.081634 2.145982 3.402899 3.867491 42 H 3.908210 3.404897 2.147715 1.083161 2.162211 43 H 3.410132 3.868855 3.377243 2.162192 1.083384 44 H 2.752837 3.993134 4.928725 4.988012 4.059290 45 H 3.461363 4.469109 5.690041 6.121689 5.431058 46 H 3.332396 3.678411 4.770582 5.475997 5.248155 47 H 4.010130 4.742975 5.666648 5.989809 5.425334 48 H 2.668727 3.205900 3.956612 4.270779 3.875388 31 32 33 34 35 31 C 0.000000 32 H 6.399157 0.000000 33 H 2.983705 4.162756 0.000000 34 H 4.434742 5.026410 4.940772 0.000000 35 H 2.823939 7.125606 4.717508 3.490635 0.000000 36 H 7.846068 8.836526 8.537616 5.235120 5.212423 37 H 9.101544 8.416441 9.218557 5.621953 6.806310 38 H 10.990890 9.138972 10.837208 6.998903 8.928227 39 H 9.422354 7.415609 9.463904 4.995818 8.072152 40 H 7.124651 6.526287 7.563983 2.752176 5.623870 41 H 3.367027 5.154319 4.127915 3.169632 4.522690 42 H 3.386795 7.794906 4.662436 6.930414 6.063098 43 H 2.135610 7.882657 3.961393 6.556478 4.572289 44 H 2.821863 5.161065 2.695790 3.633812 2.562418 45 H 4.113926 4.605658 3.796528 2.540024 3.070396 46 H 4.258868 7.390185 6.180664 2.647538 3.061409 47 H 4.432540 8.586680 6.758133 3.888607 2.512408 48 H 3.076586 7.833230 5.640893 3.742600 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726903 2.457344 0.000000 39 H 6.291906 4.957376 4.303540 0.000000 40 H 4.747527 4.298137 4.956575 2.472076 0.000000 41 H 8.219126 8.789852 10.064655 7.332306 5.455027 42 H 11.095172 12.212063 13.878555 11.571058 9.507483 43 H 9.719637 11.124171 13.085641 11.528955 9.238508 44 H 5.985624 7.000133 8.945283 8.242331 6.075975 45 H 4.836527 5.447490 7.241178 6.598937 4.561456 46 H 5.816585 6.899041 8.475642 6.380685 4.040617 47 H 5.393001 7.007433 8.908438 7.556072 5.157875 48 H 6.714284 8.125816 9.936723 8.085677 5.700163 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950468 2.518449 0.000000 44 H 4.475960 5.984970 4.539069 0.000000 45 H 4.538472 7.176859 6.087650 1.771928 0.000000 46 H 3.518048 6.435849 6.082567 4.762068 4.411484 47 H 4.911872 6.909235 6.005731 4.906648 4.853119 48 H 3.563950 5.171990 4.573542 4.424020 4.756343 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774656 1.771146 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): 0.2318996 0.0729720 0.0655480 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 3126.4728310988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303746758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2804 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1639 136. Error on total polarization charges = 0.02029 SCF Done: E(RwB97XD) = -1795.39886540 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 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 0.14243780D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2804 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1639 136. 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 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 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 -1.9099 1.0582 -1.4853 6.9737 0.7790 2 -0.0931 -0.1250 0.6311 0.4226 0.0509 3 -0.1729 0.6116 -1.1231 1.6653 0.2134 4 0.0753 0.2430 -0.4257 0.2460 0.0318 5 0.1087 0.1056 -0.2816 0.1022 0.0144 6 -0.1631 0.0355 0.5874 0.3728 0.0539 7 0.7166 -0.4733 0.2644 0.8074 0.1170 8 0.7137 -0.0620 -1.2444 2.0617 0.3042 9 -0.1986 0.1136 -0.1588 0.0776 0.0115 10 -0.1122 -0.2280 0.3706 0.2019 0.0311 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3201 -0.1767 0.2483 0.1953 0.7772 2 0.0171 0.0227 -0.1137 0.0137 0.0507 3 0.0325 -0.1182 0.2177 0.0625 0.2166 4 -0.0161 -0.0468 0.0824 0.0092 0.0317 5 -0.0231 -0.0226 0.0596 0.0046 0.0145 6 0.0363 -0.0051 -0.1268 0.0174 0.0535 7 -0.1564 0.1034 -0.0579 0.0385 0.1180 8 -0.1577 0.0156 0.2772 0.1019 0.3070 9 0.0440 -0.0258 0.0344 0.0038 0.0113 10 0.0262 0.0541 -0.0858 0.0110 0.0316 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8712 5.1414 -3.8218 2 -1.8328 -0.0348 -0.3181 3 4.7011 0.9353 -0.3649 4 2.1101 1.0643 0.7344 5 0.6203 -0.0772 -0.4230 6 -1.0672 1.0383 -0.3364 7 -2.6527 -3.0693 1.7513 8 2.9724 -3.5758 1.9907 9 1.0017 0.9366 -0.5961 10 -1.5366 -0.0255 0.1164 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0686 -4.2892 8.3791 3.6004 5.8052 -0.0172 2 -0.0541 0.7030 -3.3766 0.2692 0.1371 -1.1785 3 0.8097 -3.7132 3.3504 0.2468 0.3655 2.5156 4 0.8228 -0.9872 2.5726 -0.9187 0.3557 -0.1465 5 -0.1283 -0.7165 1.6404 -0.4673 -0.2437 0.6919 6 -0.0145 -0.1298 -4.2960 0.4852 0.4122 -1.4675 7 -0.7218 2.4257 -1.5032 -1.4858 -2.9346 1.0298 8 -0.1131 0.0665 8.6330 -1.7662 -2.2780 3.8742 9 0.1233 -0.6298 -0.5493 0.7467 0.4669 0.7630 10 0.2422 1.7920 -2.0813 0.3870 0.4091 -0.7765 <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 1 131.5819 64.6956 -105.3190 30.3195 89.68 2 3.2367 30.0697 -17.3024 5.3347 88.93 3 -171.2110 186.7789 -152.1378 -45.5233 91.77 4 -88.1074 190.6751 -187.3660 -28.2661 95.61 5 -94.8591 -46.2767 14.8877 -42.0827 137.63 6 -35.8823 19.6081 11.7413 -1.5110 90.40 7 -47.6657 107.8490 -73.2343 -4.3503 90.27 8 67.1519 -61.6848 81.7678 29.0783 89.03 9 -10.9878 50.0238 -40.7234 -0.5624 90.33 10 -101.9559 -57.1989 1.2485 -52.6354 108.66 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 7929.6373 -3847.5333 -4014.2457 22.6194 2 -120.6606 -3.0753 141.9679 6.0773 3 574.7901 -404.5137 -289.8413 -39.8550 4 -112.4095 -182.9165 221.0875 -24.7461 5 -47.6980 5.7633 -84.2233 -42.0527 6 -123.0921 -26.0532 139.7444 -3.1337 7 1344.2231 -1027.2826 -327.4084 -3.4893 8 -1500.1793 -156.8440 1751.7297 31.5688 9 140.7098 -75.2337 -66.9373 -0.4871 10 -121.8704 -4.1147 -30.5143 -52.1665 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6113 -0.1870 -0.3688 1.1671 0.7781 2 -0.0016 -0.0028 -0.0717 0.0762 0.0508 3 -0.0056 -0.0723 -0.2446 0.3225 0.2150 4 -0.0012 -0.0114 -0.0351 0.0476 0.0318 5 -0.0025 -0.0024 -0.0168 0.0217 0.0144 6 -0.0059 -0.0002 -0.0745 0.0806 0.0537 7 -0.1121 -0.0489 -0.0153 0.1763 0.1175 8 -0.1126 -0.0010 -0.3449 0.4584 0.3056 9 -0.0087 -0.0029 -0.0055 0.0171 0.0114 10 -0.0029 -0.0123 -0.0318 0.0471 0.0314 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5593 eV 271.93 nm f=0.7790 =0.000 113 -> 114 0.67928 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23131277 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 4.9168 eV 252.17 nm f=0.0509 =0.000 109 -> 114 0.50879 113 -> 115 -0.33004 113 -> 116 -0.17562 113 -> 117 0.18146 113 -> 118 -0.12022 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2311 eV 237.01 nm f=0.2134 =0.000 109 -> 114 0.14433 110 -> 121 0.17706 112 -> 115 -0.18631 112 -> 116 0.44013 113 -> 115 0.34057 113 -> 117 0.13133 113 -> 118 -0.10076 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2753 eV 235.03 nm f=0.0318 =0.000 109 -> 114 0.18088 110 -> 121 -0.15761 112 -> 115 0.16842 112 -> 116 -0.31969 113 -> 115 0.40158 113 -> 116 0.12275 113 -> 117 0.19248 113 -> 118 -0.15301 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7593 eV 215.28 nm f=0.0144 =0.000 103 -> 114 -0.10136 103 -> 115 0.12704 107 -> 114 0.32813 107 -> 115 -0.44206 107 -> 117 -0.19375 107 -> 118 0.15964 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9048 eV 209.97 nm f=0.0539 =0.000 108 -> 114 0.14906 109 -> 114 0.13294 113 -> 117 -0.11402 113 -> 118 0.23144 113 -> 119 0.14801 113 -> 124 -0.26233 113 -> 125 0.24051 113 -> 128 -0.19007 113 -> 131 -0.21523 113 -> 136 -0.11173 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9165 eV 209.56 nm f=0.1170 =0.000 104 -> 115 -0.18318 106 -> 114 0.10476 108 -> 114 0.45332 109 -> 114 -0.19408 110 -> 114 0.18173 111 -> 114 0.11454 112 -> 114 -0.10650 113 -> 117 0.20062 113 -> 118 -0.12925 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0234 eV 205.84 nm f=0.3042 =0.000 108 -> 114 -0.22155 109 -> 114 -0.29237 113 -> 116 -0.18121 113 -> 117 0.36101 113 -> 118 -0.10774 113 -> 119 0.12774 113 -> 124 -0.13486 113 -> 125 0.13394 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0619 eV 204.53 nm f=0.0115 =0.000 110 -> 115 0.18270 110 -> 116 -0.38733 112 -> 120 0.15397 112 -> 121 0.40126 112 -> 123 0.12199 113 -> 117 -0.10461 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2925 eV 197.04 nm f=0.0311 =0.000 102 -> 114 -0.11785 103 -> 114 -0.14682 107 -> 114 0.47692 107 -> 115 0.27291 107 -> 133 -0.14228 107 -> 135 0.10927 108 -> 114 0.10071 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07100 -24.83847 -24.83190 -19.25768 -14.53217 Alpha occ. eigenvalues -- -14.46857 -14.45680 -14.44888 -14.43716 -10.38906 Alpha occ. eigenvalues -- -10.38575 -10.38153 -10.37556 -10.36048 -10.34637 Alpha occ. eigenvalues -- -10.34525 -10.34386 -10.34185 -10.33969 -10.33263 Alpha occ. eigenvalues -- -10.33025 -10.32544 -10.32330 -10.31997 -10.31957 Alpha occ. eigenvalues -- -10.31339 -10.31191 -10.31154 -10.30941 -10.30882 Alpha occ. eigenvalues -- -10.28295 -8.11075 -6.05884 -6.05519 -6.05236 Alpha occ. eigenvalues -- -1.35122 -1.34640 -1.19903 -1.15359 -1.09509 Alpha occ. eigenvalues -- -1.02900 -1.02024 -0.99343 -0.99259 -0.95827 Alpha occ. eigenvalues -- -0.93664 -0.92050 -0.91128 -0.88772 -0.87640 Alpha occ. eigenvalues -- -0.86832 -0.85057 -0.83917 -0.78191 -0.76641 Alpha occ. eigenvalues -- -0.75044 -0.74155 -0.73315 -0.73231 -0.71227 Alpha occ. eigenvalues -- -0.70037 -0.69353 -0.66556 -0.66358 -0.64924 Alpha occ. eigenvalues -- -0.64299 -0.63913 -0.62421 -0.61860 -0.60225 Alpha occ. eigenvalues -- -0.59100 -0.58582 -0.57882 -0.57432 -0.57031 Alpha occ. eigenvalues -- -0.56009 -0.55726 -0.54707 -0.54409 -0.54090 Alpha occ. eigenvalues -- -0.53202 -0.53114 -0.52908 -0.52283 -0.51946 Alpha occ. eigenvalues -- -0.51337 -0.50490 -0.50071 -0.49613 -0.48668 Alpha occ. eigenvalues -- -0.47914 -0.47666 -0.47153 -0.46508 -0.46188 Alpha occ. eigenvalues -- -0.45691 -0.45437 -0.45056 -0.44176 -0.43541 Alpha occ. eigenvalues -- -0.43300 -0.43149 -0.39620 -0.38726 -0.38395 Alpha occ. eigenvalues -- -0.38119 -0.37749 -0.37350 -0.35830 -0.35330 Alpha occ. eigenvalues -- -0.35075 -0.33172 -0.31354 Alpha virt. eigenvalues -- -0.01460 0.02000 0.02869 0.03571 0.03841 Alpha virt. eigenvalues -- 0.04411 0.04698 0.04719 0.05192 0.05304 Alpha virt. eigenvalues -- 0.05543 0.06032 0.06281 0.06910 0.06995 Alpha virt. eigenvalues -- 0.07150 0.07217 0.07682 0.08141 0.08425 Alpha virt. eigenvalues -- 0.08742 0.08836 0.09052 0.09555 0.09888 Alpha virt. eigenvalues -- 0.10029 0.10223 0.10425 0.10811 0.11368 Alpha virt. eigenvalues -- 0.11730 0.11808 0.12273 0.12694 0.12910 Alpha virt. eigenvalues -- 0.12982 0.13391 0.13633 0.14081 0.14335 Alpha virt. eigenvalues -- 0.14577 0.14741 0.15128 0.15267 0.15573 Alpha virt. eigenvalues -- 0.15649 0.15865 0.16196 0.16286 0.16782 Alpha virt. eigenvalues -- 0.16955 0.17061 0.17217 0.17431 0.17617 Alpha virt. eigenvalues -- 0.17817 0.17916 0.17976 0.18358 0.18474 Alpha virt. eigenvalues -- 0.18751 0.18888 0.19133 0.19532 0.19606 Alpha virt. eigenvalues -- 0.19786 0.19805 0.19965 0.20093 0.20475 Alpha virt. eigenvalues -- 0.20876 0.21118 0.21298 0.21440 0.21523 Alpha virt. eigenvalues -- 0.21916 0.22138 0.22404 0.22623 0.22847 Alpha virt. eigenvalues -- 0.23082 0.23402 0.23529 0.23667 0.23847 Alpha virt. eigenvalues -- 0.24071 0.24434 0.24560 0.24841 0.24894 Alpha virt. eigenvalues -- 0.25317 0.25523 0.25725 0.26112 0.26243 Alpha virt. eigenvalues -- 0.26405 0.26631 0.26956 0.27240 0.27443 Alpha virt. eigenvalues -- 0.27589 0.27718 0.28181 0.28480 0.28721 Alpha virt. eigenvalues -- 0.28958 0.29094 0.29314 0.29537 0.29871 Alpha virt. eigenvalues -- 0.30260 0.30469 0.30639 0.30941 0.30999 Alpha virt. eigenvalues -- 0.31204 0.31431 0.31537 0.31791 0.32139 Alpha virt. eigenvalues -- 0.32309 0.32484 0.32547 0.32815 0.32889 Alpha virt. eigenvalues -- 0.32999 0.33356 0.33483 0.33696 0.33923 Alpha virt. eigenvalues -- 0.34215 0.34352 0.34409 0.34653 0.35042 Alpha virt. eigenvalues -- 0.35262 0.35402 0.35541 0.35818 0.36126 Alpha virt. eigenvalues -- 0.36400 0.36446 0.36931 0.37231 0.37467 Alpha virt. eigenvalues -- 0.37775 0.37854 0.38421 0.38664 0.38746 Alpha virt. eigenvalues -- 0.39512 0.39630 0.39775 0.40021 0.40409 Alpha virt. eigenvalues -- 0.40546 0.40707 0.41157 0.41502 0.41749 Alpha virt. eigenvalues -- 0.42176 0.42282 0.42497 0.43037 0.43368 Alpha virt. eigenvalues -- 0.43802 0.44330 0.44499 0.44828 0.45156 Alpha virt. eigenvalues -- 0.45426 0.45612 0.46084 0.46806 0.47151 Alpha virt. eigenvalues -- 0.47305 0.47862 0.47916 0.48202 0.48482 Alpha virt. eigenvalues -- 0.48810 0.48849 0.48925 0.49454 0.49838 Alpha virt. eigenvalues -- 0.50232 0.50608 0.51076 0.51554 0.51993 Alpha virt. eigenvalues -- 0.52133 0.52301 0.52503 0.52997 0.53332 Alpha virt. eigenvalues -- 0.53576 0.54029 0.54229 0.54482 0.54928 Alpha virt. eigenvalues -- 0.54982 0.55152 0.55779 0.56292 0.56707 Alpha virt. eigenvalues -- 0.56776 0.57005 0.57136 0.57836 0.58259 Alpha virt. eigenvalues -- 0.58581 0.58946 0.59058 0.59392 0.59827 Alpha virt. eigenvalues -- 0.60381 0.60797 0.60889 0.61512 0.61839 Alpha virt. eigenvalues -- 0.62359 0.62473 0.63157 0.63310 0.63468 Alpha virt. eigenvalues -- 0.63742 0.64119 0.65000 0.65396 0.65418 Alpha virt. eigenvalues -- 0.65809 0.66450 0.66715 0.67072 0.67134 Alpha virt. eigenvalues -- 0.67435 0.67757 0.68036 0.68631 0.68990 Alpha virt. eigenvalues -- 0.69308 0.69668 0.69862 0.70511 0.70757 Alpha virt. eigenvalues -- 0.70858 0.71461 0.71620 0.72233 0.72385 Alpha virt. eigenvalues -- 0.72738 0.72962 0.73146 0.73708 0.73882 Alpha virt. eigenvalues -- 0.74398 0.74831 0.74953 0.75120 0.75479 Alpha virt. eigenvalues -- 0.75726 0.76019 0.76428 0.76844 0.77085 Alpha virt. eigenvalues -- 0.77506 0.78119 0.78454 0.78543 0.79240 Alpha virt. eigenvalues -- 0.79559 0.80013 0.80289 0.80553 0.80946 Alpha virt. eigenvalues -- 0.81278 0.81515 0.81577 0.81879 0.82220 Alpha virt. eigenvalues -- 0.82415 0.82849 0.83161 0.83671 0.83771 Alpha virt. eigenvalues -- 0.84082 0.84480 0.84747 0.85178 0.85307 Alpha virt. eigenvalues -- 0.85554 0.86098 0.86257 0.86964 0.87107 Alpha virt. eigenvalues -- 0.87193 0.87769 0.88284 0.88696 0.88955 Alpha virt. eigenvalues -- 0.89261 0.89409 0.89810 0.89965 0.90366 Alpha virt. eigenvalues -- 0.90674 0.90931 0.91159 0.91670 0.91882 Alpha virt. eigenvalues -- 0.92529 0.92599 0.93409 0.93500 0.94099 Alpha virt. eigenvalues -- 0.94598 0.94751 0.95011 0.95478 0.95871 Alpha virt. eigenvalues -- 0.96156 0.96551 0.96594 0.96662 0.97202 Alpha virt. eigenvalues -- 0.97363 0.97555 0.97983 0.98038 0.98547 Alpha virt. eigenvalues -- 0.98919 0.99354 0.99960 1.00244 1.00752 Alpha virt. eigenvalues -- 1.00861 1.01121 1.01443 1.02254 1.02316 Alpha virt. eigenvalues -- 1.02793 1.03046 1.03235 1.03561 1.03895 Alpha virt. eigenvalues -- 1.04300 1.04852 1.05480 1.05540 1.05788 Alpha virt. eigenvalues -- 1.06271 1.06772 1.07199 1.07587 1.07825 Alpha virt. eigenvalues -- 1.08033 1.08405 1.08818 1.09481 1.10007 Alpha virt. eigenvalues -- 1.10441 1.10666 1.11062 1.11274 1.11779 Alpha virt. eigenvalues -- 1.12491 1.12876 1.13280 1.13556 1.13726 Alpha virt. eigenvalues -- 1.14208 1.15136 1.15273 1.15679 1.16149 Alpha virt. eigenvalues -- 1.16614 1.17503 1.17893 1.18079 1.18711 Alpha virt. eigenvalues -- 1.18887 1.19553 1.19698 1.20117 1.20489 Alpha virt. eigenvalues -- 1.21227 1.22037 1.23166 1.23540 1.24146 Alpha virt. eigenvalues -- 1.24448 1.24898 1.25429 1.25846 1.26415 Alpha virt. eigenvalues -- 1.26659 1.27007 1.27791 1.28221 1.28576 Alpha virt. eigenvalues -- 1.29133 1.29345 1.30073 1.30581 1.31000 Alpha virt. eigenvalues -- 1.31596 1.32263 1.32679 1.33333 1.33485 Alpha virt. eigenvalues -- 1.34235 1.34933 1.35538 1.35890 1.36445 Alpha virt. eigenvalues -- 1.37600 1.37784 1.38368 1.38878 1.39035 Alpha virt. eigenvalues -- 1.40153 1.40666 1.41680 1.42030 1.42687 Alpha virt. eigenvalues -- 1.42977 1.43494 1.43812 1.44267 1.44779 Alpha virt. eigenvalues -- 1.45119 1.46956 1.47476 1.47816 1.48194 Alpha virt. eigenvalues -- 1.48651 1.49574 1.49914 1.50411 1.50424 Alpha virt. eigenvalues -- 1.51029 1.51887 1.51969 1.52145 1.52404 Alpha virt. eigenvalues -- 1.53343 1.53918 1.54630 1.54899 1.55569 Alpha virt. eigenvalues -- 1.56108 1.56638 1.57416 1.57538 1.58288 Alpha virt. eigenvalues -- 1.58770 1.59742 1.60299 1.60412 1.60967 Alpha virt. eigenvalues -- 1.61538 1.61632 1.62711 1.64226 1.64974 Alpha virt. eigenvalues -- 1.65694 1.66038 1.66160 1.66474 1.67965 Alpha virt. eigenvalues -- 1.68600 1.69027 1.70051 1.70947 1.71991 Alpha virt. eigenvalues -- 1.73047 1.73630 1.75236 1.75683 1.75884 Alpha virt. eigenvalues -- 1.76649 1.77161 1.77774 1.79113 1.79934 Alpha virt. eigenvalues -- 1.80326 1.81272 1.81447 1.82109 1.82676 Alpha virt. eigenvalues -- 1.84252 1.85489 1.85837 1.86214 1.87479 Alpha virt. eigenvalues -- 1.87901 1.88331 1.88944 1.89855 1.90432 Alpha virt. eigenvalues -- 1.92054 1.92906 1.93381 1.94752 1.95481 Alpha virt. eigenvalues -- 1.96125 1.96436 1.97275 1.97458 1.98705 Alpha virt. eigenvalues -- 1.98854 1.99638 2.01503 2.02785 2.04077 Alpha virt. eigenvalues -- 2.04828 2.05371 2.06832 2.07885 2.08302 Alpha virt. eigenvalues -- 2.08560 2.09932 2.10399 2.10873 2.12659 Alpha virt. eigenvalues -- 2.13077 2.13146 2.14568 2.14991 2.15774 Alpha virt. eigenvalues -- 2.17116 2.17610 2.18595 2.18790 2.19386 Alpha virt. eigenvalues -- 2.20041 2.21261 2.23157 2.23926 2.24936 Alpha virt. eigenvalues -- 2.25443 2.26268 2.27343 2.27752 2.28729 Alpha virt. eigenvalues -- 2.30345 2.31999 2.33715 2.34345 2.35737 Alpha virt. eigenvalues -- 2.36213 2.37789 2.38772 2.39507 2.40001 Alpha virt. eigenvalues -- 2.41531 2.43035 2.44557 2.45370 2.45808 Alpha virt. eigenvalues -- 2.46675 2.47697 2.48773 2.49975 2.50338 Alpha virt. eigenvalues -- 2.51276 2.53772 2.54061 2.54633 2.56274 Alpha virt. eigenvalues -- 2.56627 2.57883 2.59023 2.60050 2.61490 Alpha virt. eigenvalues -- 2.62158 2.62844 2.63375 2.64310 2.64661 Alpha virt. eigenvalues -- 2.65969 2.67541 2.69015 2.69809 2.70898 Alpha virt. eigenvalues -- 2.72800 2.73897 2.75139 2.76409 2.76757 Alpha virt. eigenvalues -- 2.77632 2.78981 2.80140 2.83183 2.84358 Alpha virt. eigenvalues -- 2.86229 2.87822 2.88546 2.92300 2.92466 Alpha virt. eigenvalues -- 2.92675 2.94454 2.97619 2.97704 2.98380 Alpha virt. eigenvalues -- 2.98688 2.98849 3.00222 3.00689 3.01091 Alpha virt. eigenvalues -- 3.01971 3.02864 3.03345 3.04109 3.04912 Alpha virt. eigenvalues -- 3.05617 3.05817 3.06996 3.07365 3.07788 Alpha virt. eigenvalues -- 3.10686 3.11251 3.12754 3.12986 3.13802 Alpha virt. eigenvalues -- 3.16267 3.16690 3.18198 3.19027 3.20056 Alpha virt. eigenvalues -- 3.20237 3.21311 3.22923 3.22977 3.23460 Alpha virt. eigenvalues -- 3.24145 3.24967 3.26448 3.27161 3.27805 Alpha virt. eigenvalues -- 3.28304 3.28716 3.30668 3.31631 3.32131 Alpha virt. eigenvalues -- 3.33429 3.34673 3.35406 3.36321 3.36829 Alpha virt. eigenvalues -- 3.38175 3.38536 3.38874 3.39961 3.40340 Alpha virt. eigenvalues -- 3.41912 3.42354 3.42930 3.43970 3.44806 Alpha virt. eigenvalues -- 3.45256 3.45620 3.46124 3.46980 3.48562 Alpha virt. eigenvalues -- 3.48922 3.49242 3.49643 3.50222 3.50608 Alpha virt. eigenvalues -- 3.51400 3.52049 3.52367 3.53151 3.53303 Alpha virt. eigenvalues -- 3.53856 3.54597 3.55186 3.56001 3.56897 Alpha virt. eigenvalues -- 3.57029 3.57132 3.57970 3.58228 3.58906 Alpha virt. eigenvalues -- 3.59639 3.61153 3.61458 3.61523 3.62618 Alpha virt. eigenvalues -- 3.63023 3.64191 3.64874 3.65274 3.66237 Alpha virt. eigenvalues -- 3.66696 3.67081 3.68175 3.68377 3.68807 Alpha virt. eigenvalues -- 3.69464 3.69857 3.70075 3.70889 3.71122 Alpha virt. eigenvalues -- 3.72106 3.72385 3.72995 3.73635 3.74456 Alpha virt. eigenvalues -- 3.74582 3.75250 3.75851 3.76857 3.76929 Alpha virt. eigenvalues -- 3.77686 3.78701 3.78774 3.79062 3.80057 Alpha virt. eigenvalues -- 3.80774 3.81021 3.81326 3.81898 3.83322 Alpha virt. eigenvalues -- 3.83358 3.84608 3.86031 3.86528 3.86991 Alpha virt. eigenvalues -- 3.87244 3.87593 3.88030 3.89518 3.90390 Alpha virt. eigenvalues -- 3.91078 3.92143 3.93011 3.93831 3.94270 Alpha virt. eigenvalues -- 3.95147 3.96475 3.96890 3.97418 3.97565 Alpha virt. eigenvalues -- 3.98997 3.99171 4.00397 4.01610 4.01926 Alpha virt. eigenvalues -- 4.02837 4.04499 4.06490 4.07298 4.07538 Alpha virt. eigenvalues -- 4.10151 4.10401 4.11697 4.11964 4.13299 Alpha virt. eigenvalues -- 4.14210 4.15221 4.16283 4.16527 4.17125 Alpha virt. eigenvalues -- 4.17357 4.17985 4.18914 4.20401 4.21569 Alpha virt. eigenvalues -- 4.22548 4.22805 4.25118 4.25992 4.26455 Alpha virt. eigenvalues -- 4.28015 4.29391 4.29698 4.31612 4.33064 Alpha virt. eigenvalues -- 4.34863 4.35219 4.39817 4.41554 4.42778 Alpha virt. eigenvalues -- 4.46283 4.49773 4.51566 4.53964 4.60914 Alpha virt. eigenvalues -- 4.61479 4.62292 4.64328 4.66562 4.69253 Alpha virt. eigenvalues -- 4.74340 4.78045 4.79279 4.84765 4.88571 Alpha virt. eigenvalues -- 4.90090 4.92079 4.92216 4.94252 4.95582 Alpha virt. eigenvalues -- 4.99706 5.05699 5.08609 5.11492 5.13225 Alpha virt. eigenvalues -- 5.15295 5.16012 5.17783 5.19629 5.20253 Alpha virt. eigenvalues -- 5.21130 5.22570 5.24068 5.27230 5.28062 Alpha virt. eigenvalues -- 5.31043 5.32713 5.36320 5.38962 5.39884 Alpha virt. eigenvalues -- 5.42061 5.44841 5.47304 5.51007 5.56865 Alpha virt. eigenvalues -- 5.63188 5.63899 5.70539 5.73675 5.80403 Alpha virt. eigenvalues -- 5.84423 5.90170 6.05398 6.07709 6.47602 Alpha virt. eigenvalues -- 6.55460 6.62381 6.74179 6.89290 6.96103 Alpha virt. eigenvalues -- 7.10124 7.23234 7.27677 7.39465 7.62529 Alpha virt. eigenvalues -- 8.27870 8.35671 8.36531 8.37119 8.39348 Alpha virt. eigenvalues -- 8.40218 8.44919 8.45481 8.46867 8.47437 Alpha virt. eigenvalues -- 8.50037 8.51131 8.52233 8.53069 8.53455 Alpha virt. eigenvalues -- 8.56463 8.58804 8.59008 8.60003 8.61033 Alpha virt. eigenvalues -- 8.61889 8.62454 8.63583 8.64954 8.65326 Alpha virt. eigenvalues -- 8.66752 8.68099 8.68662 8.69615 8.72318 Alpha virt. eigenvalues -- 8.75905 8.76892 8.77364 8.79278 8.80065 Alpha virt. eigenvalues -- 8.81512 8.81652 8.84796 8.86056 8.87035 Alpha virt. eigenvalues -- 8.87433 8.88781 8.89882 8.92113 8.94627 Alpha virt. eigenvalues -- 8.95301 8.97351 8.98725 9.01136 9.01995 Alpha virt. eigenvalues -- 9.05512 9.08693 9.18271 9.25441 9.29587 Alpha virt. eigenvalues -- 9.32170 9.35815 9.38890 9.61328 9.69211 Alpha virt. eigenvalues -- 9.86597 9.91459 17.48954 17.88087 17.99676 Alpha virt. eigenvalues -- 23.84121 23.87594 23.99839 24.05100 24.12134 Alpha virt. eigenvalues -- 24.14556 24.16073 24.16472 24.17621 24.19767 Alpha virt. eigenvalues -- 24.20824 24.21377 24.22749 24.24440 24.28084 Alpha virt. eigenvalues -- 24.29776 24.31803 24.32711 24.33999 24.37827 Alpha virt. eigenvalues -- 24.39274 24.43235 35.75000 35.76326 35.86874 Alpha virt. eigenvalues -- 35.88906 36.00971 50.32450 67.01617 67.05798 Alpha virt. eigenvalues -- 189.58551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.760015 -0.006975 0.000006 0.017684 -0.016477 -0.002046 2 F -0.006975 9.253000 0.000175 -0.003544 -0.000902 -0.001630 3 F 0.000006 0.000175 9.325848 0.002920 0.000794 0.000123 4 O 0.017684 -0.003544 0.002920 8.539025 0.058815 -0.043526 5 N -0.016477 -0.000902 0.000794 0.058815 6.655979 -0.180888 6 N -0.002046 -0.001630 0.000123 -0.043526 -0.180888 7.382661 7 N 0.000229 -0.000282 0.001173 -0.004973 0.023904 -0.016921 8 N -0.209590 0.000030 -0.000024 0.032838 -0.005770 0.000915 9 N 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004890 -0.002093 0.001240 0.014590 -0.010764 0.331905 11 C -0.009283 -0.007814 -0.014309 -0.032517 0.302202 -0.189203 12 C 0.185582 -0.064591 -0.000258 -0.001143 -0.401834 -0.093966 13 C 0.151176 -0.111562 -0.037298 0.071978 -0.132599 0.010194 14 C 0.183587 -0.024907 0.003541 -0.023141 -0.011521 -0.051135 15 C -0.151638 -0.029715 -0.003331 0.083915 -0.006712 -0.000064 16 C -1.499203 0.026657 0.000122 0.057285 0.008638 -0.007505 17 C -3.160145 -0.001987 -0.000003 -0.054858 0.012398 0.018594 18 C 2.745945 0.005321 0.000014 -0.024645 0.000200 -0.019302 19 C -0.014227 -0.000000 -0.000000 -0.000254 -0.000147 0.000188 20 C 0.279306 -0.000041 -0.000001 0.000821 -0.001328 0.000853 21 C -0.209176 -0.000017 -0.000000 -0.001700 0.000247 0.002269 22 C -0.036740 -0.000002 -0.000000 0.001784 -0.000599 0.000799 23 C -0.030999 -0.000001 0.000000 0.000756 -0.000641 0.000404 24 C -0.056709 -0.000001 0.000001 -0.001529 0.001757 -0.001188 25 C 0.314197 0.000096 -0.000002 0.030664 -0.001585 -0.008798 26 C -0.049588 0.019719 -0.070085 -0.091252 0.034076 0.131724 27 C 0.046035 0.019971 -0.036208 -0.070738 0.157941 0.047737 28 C 0.019008 0.000598 0.317122 0.069189 0.049441 -0.009888 29 C -0.005615 0.079364 -0.187648 0.031404 0.026536 0.016300 30 C -0.022385 -0.009282 0.033295 -0.010684 0.047833 -0.015508 31 C -0.097439 0.165776 0.014507 -0.050048 0.111104 -0.002148 32 H 0.000333 -0.000046 -0.000039 0.001160 0.011249 -0.042530 33 H -0.000102 0.002432 -0.001724 -0.002069 -0.075622 0.005108 34 H 0.007365 -0.001468 0.000581 0.018598 -0.072173 0.102784 35 H -0.147156 0.018345 0.000174 -0.014668 -0.003644 -0.008944 36 H -0.182963 -0.000041 -0.000000 -0.000098 -0.000704 0.000516 37 H 0.011489 0.000004 0.000000 -0.000320 0.000304 -0.000199 38 H 0.000382 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000068 0.000000 -0.000000 -0.000276 -0.000073 0.000362 40 H 0.000430 0.000048 -0.000010 0.004199 0.003603 -0.006921 41 H -0.000665 -0.001485 -0.024535 -0.005346 0.009819 -0.013892 42 H 0.000025 -0.001226 -0.015170 -0.000386 0.000112 -0.000112 43 H 0.000916 -0.025622 -0.001203 0.000123 -0.001295 0.000103 44 H -0.008260 0.003800 -0.000091 0.008126 0.027025 -0.012191 45 H -0.074988 -0.002242 0.000033 -0.008788 -0.075701 0.022462 46 H -0.003839 -0.001604 0.000601 -0.012589 -0.002483 0.001574 47 H -0.001609 0.000587 -0.000190 -0.000090 -0.000357 0.000281 48 H 0.002329 0.002426 -0.001094 0.003109 0.001477 -0.001358 7 8 9 10 11 12 1 S 0.000229 -0.209590 0.000041 0.004890 -0.009283 0.185582 2 F -0.000282 0.000030 0.000000 -0.002093 -0.007814 -0.064591 3 F 0.001173 -0.000024 0.000000 0.001240 -0.014309 -0.000258 4 O -0.004973 0.032838 0.000000 0.014590 -0.032517 -0.001143 5 N 0.023904 -0.005770 0.000000 -0.010764 0.302202 -0.401834 6 N -0.016921 0.000915 0.000000 0.331905 -0.189203 -0.093966 7 N 6.953524 -0.000203 0.000000 0.311616 0.163686 0.066241 8 N -0.000203 7.131233 0.000028 0.001090 0.004310 0.160779 9 N 0.000000 0.000028 6.863501 0.000000 -0.000000 -0.000001 10 C 0.311616 0.001090 0.000000 5.002975 -0.306602 -0.003225 11 C 0.163686 0.004310 -0.000000 -0.306602 6.306875 -1.174476 12 C 0.066241 0.160779 -0.000001 -0.003225 -1.174476 12.589337 13 C 0.009194 -0.011094 -0.000009 -0.061034 0.342334 -2.012797 14 C 0.009525 -0.232617 0.000022 -0.026942 -0.051032 0.855653 15 C 0.000820 0.103740 -0.000000 0.001265 -0.014766 -0.193641 16 C 0.004165 0.424786 -0.000143 -0.015100 0.017426 0.224100 17 C -0.000393 0.109449 -0.000117 -0.003065 0.007909 -0.110769 18 C 0.001046 -0.208669 -0.003520 0.000679 -0.014534 -0.120459 19 C -0.000003 -0.001474 -0.139978 -0.000138 0.000069 0.000831 20 C 0.000076 -0.191276 0.025855 -0.000802 -0.000035 -0.011890 21 C -0.000059 -0.084700 0.001153 -0.000390 0.000201 -0.020137 22 C -0.000012 -0.029373 -0.047172 -0.000111 0.000176 0.000944 23 C 0.000002 0.015453 0.606763 -0.000001 -0.000169 0.005997 24 C -0.000017 0.034641 -0.028899 -0.000491 0.001414 0.005742 25 C -0.000051 0.087911 0.002114 0.002600 -0.001022 0.064931 26 C -0.014696 0.036359 -0.000002 0.026381 0.283113 -1.881135 27 C -0.012499 -0.018504 0.000000 0.041724 -0.020391 -1.176153 28 C 0.016807 -0.001399 0.000000 0.022663 -0.184542 0.357797 29 C -0.010115 0.000752 -0.000000 -0.000673 0.068812 -0.249403 30 C 0.006204 -0.007776 0.000000 0.005132 -0.044433 -0.513499 31 C -0.004519 -0.004870 -0.000000 0.004650 -0.009501 -0.815766 32 H -0.029923 0.000045 0.000000 0.399880 -0.025814 0.050589 33 H -0.014594 0.000137 -0.000000 -0.026420 0.370107 0.110674 34 H 0.000470 -0.017744 -0.000017 0.004002 -0.035708 0.042283 35 H 0.000066 0.019344 0.000000 -0.003783 -0.001300 0.070593 36 H 0.000003 0.020918 -0.000030 0.000134 -0.000405 -0.003906 37 H -0.000008 0.002290 0.000333 -0.000098 0.000266 -0.001441 38 H 0.000000 -0.000087 -0.003575 0.000007 -0.000007 0.000084 39 H -0.000003 0.000377 -0.003647 -0.000079 0.000107 -0.000297 40 H 0.000008 -0.008514 0.000180 0.000539 -0.000375 -0.007934 41 H 0.000641 0.000578 0.000000 -0.002167 0.006956 -0.035216 42 H 0.000089 0.000026 -0.000000 0.000196 0.001723 -0.005847 43 H 0.000088 -0.000107 -0.000000 -0.000140 0.000891 0.002445 44 H -0.006561 0.013721 -0.000000 0.003719 0.048327 0.372760 45 H 0.004817 -0.026475 -0.000006 -0.029476 0.014982 0.255486 46 H 0.000013 -0.011617 0.000001 -0.001423 0.004552 -0.016962 47 H 0.000058 0.007643 0.000000 0.000297 -0.001050 -0.026319 48 H 0.000188 0.004374 -0.000000 0.001094 -0.008560 0.013641 13 14 15 16 17 18 1 S 0.151176 0.183587 -0.151638 -1.499203 -3.160145 2.745945 2 F -0.111562 -0.024907 -0.029715 0.026657 -0.001987 0.005321 3 F -0.037298 0.003541 -0.003331 0.000122 -0.000003 0.000014 4 O 0.071978 -0.023141 0.083915 0.057285 -0.054858 -0.024645 5 N -0.132599 -0.011521 -0.006712 0.008638 0.012398 0.000200 6 N 0.010194 -0.051135 -0.000064 -0.007505 0.018594 -0.019302 7 N 0.009194 0.009525 0.000820 0.004165 -0.000393 0.001046 8 N -0.011094 -0.232617 0.103740 0.424786 0.109449 -0.208669 9 N -0.000009 0.000022 -0.000000 -0.000143 -0.000117 -0.003520 10 C -0.061034 -0.026942 0.001265 -0.015100 -0.003065 0.000679 11 C 0.342334 -0.051032 -0.014766 0.017426 0.007909 -0.014534 12 C -2.012797 0.855653 -0.193641 0.224100 -0.110769 -0.120459 13 C 12.323850 -1.180978 0.205689 -1.878580 -0.088138 -0.094420 14 C -1.180978 8.640186 -0.598525 1.205656 -0.301637 0.460288 15 C 0.205689 -0.598525 6.198745 -0.557761 0.101869 -0.090285 16 C -1.878580 1.205656 -0.557761 9.748643 1.387663 -2.872390 17 C -0.088138 -0.301637 0.101869 1.387663 11.744527 -4.427019 18 C -0.094420 0.460288 -0.090285 -2.872390 -4.427019 11.038825 19 C 0.001692 -0.005587 -0.000237 0.035080 0.042805 0.121465 20 C -0.005432 0.010888 0.022133 -0.354113 -0.770120 0.873403 21 C 0.001416 0.015054 0.005069 -0.259905 0.765614 -0.231184 22 C -0.008611 0.005082 0.003064 0.021429 0.121897 -0.017272 23 C -0.005972 -0.007053 -0.003547 0.060750 -0.008193 -0.206552 24 C 0.000808 -0.026893 -0.012926 0.185701 0.274655 -0.229801 25 C -0.055229 0.011330 -0.043999 -0.015049 -1.308473 0.256731 26 C 2.177247 -1.584302 0.422187 -0.838252 0.088415 -0.229043 27 C -1.024254 -0.665808 -0.052432 -0.268581 -0.036635 0.034657 28 C -0.099889 0.185527 -0.105929 0.036454 -0.014143 0.016075 29 C -0.189738 -0.105591 0.001144 -0.014628 0.002591 -0.003340 30 C -1.537173 -0.069382 -0.114118 0.087355 0.004255 0.019029 31 C -0.328903 -0.580305 0.073193 -0.266919 0.107727 -0.058162 32 H -0.025259 -0.000053 -0.000162 0.000346 0.000079 -0.000752 33 H 0.006161 0.015090 -0.002763 0.005796 -0.000681 0.001284 34 H 0.042704 -0.092925 -0.058479 -0.002854 0.008579 -0.067395 35 H -0.229246 0.312033 -0.061511 0.038398 0.072004 0.084129 36 H -0.013077 -0.000833 0.001621 -0.012068 0.634944 -0.243652 37 H 0.010533 -0.002970 -0.000895 0.001504 -0.037925 0.014327 38 H -0.000838 0.000143 0.000080 -0.000546 0.009953 -0.007028 39 H -0.001045 0.000452 -0.000171 0.000710 -0.000804 -0.005901 40 H 0.048133 -0.012544 0.010335 0.006164 0.020986 0.000265 41 H 0.050032 -0.015960 0.017350 -0.001447 0.002743 0.001631 42 H 0.009334 -0.005113 0.001696 -0.000213 0.000031 -0.000025 43 H 0.005095 -0.003692 0.004057 -0.002971 -0.000025 -0.000475 44 H -0.135258 0.025811 0.005457 -0.002687 -0.005260 0.000784 45 H -0.044661 0.056769 -0.062545 0.173964 0.060197 -0.073359 46 H -0.010427 0.014795 0.325101 0.018763 -0.009305 -0.007611 47 H -0.012713 -0.083509 0.532833 0.009269 0.010256 -0.029213 48 H 0.014780 -0.137220 0.486819 -0.072360 -0.007411 -0.000227 19 20 21 22 23 24 1 S -0.014227 0.279306 -0.209176 -0.036740 -0.030999 -0.056709 2 F -0.000000 -0.000041 -0.000017 -0.000002 -0.000001 -0.000001 3 F -0.000000 -0.000001 -0.000000 -0.000000 0.000000 0.000001 4 O -0.000254 0.000821 -0.001700 0.001784 0.000756 -0.001529 5 N -0.000147 -0.001328 0.000247 -0.000599 -0.000641 0.001757 6 N 0.000188 0.000853 0.002269 0.000799 0.000404 -0.001188 7 N -0.000003 0.000076 -0.000059 -0.000012 0.000002 -0.000017 8 N -0.001474 -0.191276 -0.084700 -0.029373 0.015453 0.034641 9 N -0.139978 0.025855 0.001153 -0.047172 0.606763 -0.028899 10 C -0.000138 -0.000802 -0.000390 -0.000111 -0.000001 -0.000491 11 C 0.000069 -0.000035 0.000201 0.000176 -0.000169 0.001414 12 C 0.000831 -0.011890 -0.020137 0.000944 0.005997 0.005742 13 C 0.001692 -0.005432 0.001416 -0.008611 -0.005972 0.000808 14 C -0.005587 0.010888 0.015054 0.005082 -0.007053 -0.026893 15 C -0.000237 0.022133 0.005069 0.003064 -0.003547 -0.012926 16 C 0.035080 -0.354113 -0.259905 0.021429 0.060750 0.185701 17 C 0.042805 -0.770120 0.765614 0.121897 -0.008193 0.274655 18 C 0.121465 0.873403 -0.231184 -0.017272 -0.206552 -0.229801 19 C 12.201948 -1.002143 -0.377572 0.478039 -4.361812 0.423667 20 C -1.002143 6.273409 0.626072 -0.609752 0.225138 -0.919769 21 C -0.377572 0.626072 5.680620 0.362198 -0.022594 -0.157026 22 C 0.478039 -0.609752 0.362198 6.384183 0.257509 -0.596732 23 C -4.361812 0.225138 -0.022594 0.257509 8.019429 0.339888 24 C 0.423667 -0.919769 -0.157026 -0.596732 0.339888 6.845069 25 C -0.499572 1.019809 -0.382174 -0.350284 0.094925 -0.077128 26 C 0.001145 -0.005293 0.003205 0.001321 0.000657 0.002835 27 C -0.000182 0.007497 0.001645 0.000009 -0.000333 -0.009100 28 C -0.000033 0.000233 -0.000259 -0.000036 -0.000031 -0.001085 29 C 0.000001 0.000489 0.000076 0.000013 -0.000004 -0.000076 30 C -0.000001 -0.001513 0.000308 -0.000050 0.000006 0.000442 31 C 0.000085 -0.004630 0.005551 0.000020 0.000180 0.002345 32 H -0.000014 -0.000390 -0.000137 -0.000021 0.000057 0.000430 33 H -0.000000 0.000340 0.000007 0.000012 -0.000007 -0.000058 34 H 0.002068 0.006848 0.003913 0.010750 0.009571 -0.004694 35 H -0.000199 -0.001787 0.010542 -0.000198 -0.000493 -0.002001 36 H 0.003076 -0.053563 0.031590 -0.016070 0.006738 0.014408 37 H 0.007120 -0.036645 0.389561 -0.020757 -0.003891 -0.009049 38 H -0.043536 0.028119 -0.025367 0.378998 -0.026050 0.010164 39 H -0.029981 0.018110 -0.002027 0.020852 -0.026814 0.381297 40 H -0.000594 -0.044282 -0.010884 -0.023231 -0.021573 0.025877 41 H 0.000031 -0.001309 0.000095 -0.000128 -0.000188 0.000088 42 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 -0.000014 -0.000012 -0.000001 0.000001 0.000005 44 H 0.000081 -0.001259 -0.000620 -0.000119 0.000099 0.000772 45 H 0.001424 0.005145 0.001397 -0.000904 0.003822 0.003889 46 H 0.000070 -0.000597 0.002430 0.000646 0.000704 -0.001102 47 H -0.000035 -0.002665 -0.002328 -0.000266 -0.000249 0.001649 48 H -0.000001 0.002308 0.000148 0.000075 -0.000073 -0.001208 25 26 27 28 29 30 1 S 0.314197 -0.049588 0.046035 0.019008 -0.005615 -0.022385 2 F 0.000096 0.019719 0.019971 0.000598 0.079364 -0.009282 3 F -0.000002 -0.070085 -0.036208 0.317122 -0.187648 0.033295 4 O 0.030664 -0.091252 -0.070738 0.069189 0.031404 -0.010684 5 N -0.001585 0.034076 0.157941 0.049441 0.026536 0.047833 6 N -0.008798 0.131724 0.047737 -0.009888 0.016300 -0.015508 7 N -0.000051 -0.014696 -0.012499 0.016807 -0.010115 0.006204 8 N 0.087911 0.036359 -0.018504 -0.001399 0.000752 -0.007776 9 N 0.002114 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.002600 0.026381 0.041724 0.022663 -0.000673 0.005132 11 C -0.001022 0.283113 -0.020391 -0.184542 0.068812 -0.044433 12 C 0.064931 -1.881135 -1.176153 0.357797 -0.249403 -0.513499 13 C -0.055229 2.177247 -1.024254 -0.099889 -0.189738 -1.537173 14 C 0.011330 -1.584302 -0.665808 0.185527 -0.105591 -0.069382 15 C -0.043999 0.422187 -0.052432 -0.105929 0.001144 -0.114118 16 C -0.015049 -0.838252 -0.268581 0.036454 -0.014628 0.087355 17 C -1.308473 0.088415 -0.036635 -0.014143 0.002591 0.004255 18 C 0.256731 -0.229043 0.034657 0.016075 -0.003340 0.019029 19 C -0.499572 0.001145 -0.000182 -0.000033 0.000001 -0.000001 20 C 1.019809 -0.005293 0.007497 0.000233 0.000489 -0.001513 21 C -0.382174 0.003205 0.001645 -0.000259 0.000076 0.000308 22 C -0.350284 0.001321 0.000009 -0.000036 0.000013 -0.000050 23 C 0.094925 0.000657 -0.000333 -0.000031 -0.000004 0.000006 24 C -0.077128 0.002835 -0.009100 -0.001085 -0.000076 0.000442 25 C 6.614253 -0.032023 0.005452 0.002798 -0.000890 0.000820 26 C -0.032023 9.364937 -0.014316 -1.081695 0.076394 -2.389942 27 C 0.005452 -0.014316 8.094470 -0.150398 -0.352063 1.160347 28 C 0.002798 -1.081695 -0.150398 7.238215 -0.242842 -0.114386 29 C -0.000890 0.076394 -0.352063 -0.242842 6.894943 0.352528 30 C 0.000820 -2.389942 1.160347 -0.114386 0.352528 10.335096 31 C -0.010601 1.451171 0.068588 -0.146911 -0.594077 -1.464878 32 H 0.000319 -0.001685 -0.002855 0.000728 -0.000509 -0.000623 33 H -0.000023 0.007579 -0.027175 0.015624 0.009692 -0.050201 34 H -0.018842 -0.025740 -0.003168 0.016937 0.023367 -0.018053 35 H -0.008382 -0.143408 -0.024050 0.016811 0.012405 0.115641 36 H -0.038808 -0.000289 -0.000801 -0.000173 0.000010 0.000231 37 H 0.012016 0.001142 0.000184 -0.000005 0.000002 0.000019 38 H -0.004023 -0.000059 -0.000009 0.000000 0.000000 -0.000001 39 H -0.041850 -0.000073 -0.000009 -0.000017 0.000002 -0.000004 40 H 0.378339 0.008345 -0.001320 -0.000732 -0.000060 0.000280 41 H 0.000341 -0.014553 0.451259 -0.095002 -0.050342 0.035392 42 H -0.000008 -0.011906 0.012656 -0.068742 0.383680 -0.034079 43 H 0.000017 0.007116 0.007840 -0.017989 -0.083868 0.387917 44 H 0.001728 -0.011240 -0.003641 -0.006053 0.008715 0.039176 45 H -0.016314 -0.053509 0.005928 0.004491 -0.001364 -0.012205 46 H 0.005513 0.035018 0.014483 -0.005552 -0.002843 0.001173 47 H 0.001451 0.011473 -0.006392 -0.007819 0.002670 0.003898 48 H -0.001775 0.019268 0.025071 -0.005412 0.010864 0.014124 31 32 33 34 35 36 1 S -0.097439 0.000333 -0.000102 0.007365 -0.147156 -0.182963 2 F 0.165776 -0.000046 0.002432 -0.001468 0.018345 -0.000041 3 F 0.014507 -0.000039 -0.001724 0.000581 0.000174 -0.000000 4 O -0.050048 0.001160 -0.002069 0.018598 -0.014668 -0.000098 5 N 0.111104 0.011249 -0.075622 -0.072173 -0.003644 -0.000704 6 N -0.002148 -0.042530 0.005108 0.102784 -0.008944 0.000516 7 N -0.004519 -0.029923 -0.014594 0.000470 0.000066 0.000003 8 N -0.004870 0.000045 0.000137 -0.017744 0.019344 0.020918 9 N -0.000000 0.000000 -0.000000 -0.000017 0.000000 -0.000030 10 C 0.004650 0.399880 -0.026420 0.004002 -0.003783 0.000134 11 C -0.009501 -0.025814 0.370107 -0.035708 -0.001300 -0.000405 12 C -0.815766 0.050589 0.110674 0.042283 0.070593 -0.003906 13 C -0.328903 -0.025259 0.006161 0.042704 -0.229246 -0.013077 14 C -0.580305 -0.000053 0.015090 -0.092925 0.312033 -0.000833 15 C 0.073193 -0.000162 -0.002763 -0.058479 -0.061511 0.001621 16 C -0.266919 0.000346 0.005796 -0.002854 0.038398 -0.012068 17 C 0.107727 0.000079 -0.000681 0.008579 0.072004 0.634944 18 C -0.058162 -0.000752 0.001284 -0.067395 0.084129 -0.243652 19 C 0.000085 -0.000014 -0.000000 0.002068 -0.000199 0.003076 20 C -0.004630 -0.000390 0.000340 0.006848 -0.001787 -0.053563 21 C 0.005551 -0.000137 0.000007 0.003913 0.010542 0.031590 22 C 0.000020 -0.000021 0.000012 0.010750 -0.000198 -0.016070 23 C 0.000180 0.000057 -0.000007 0.009571 -0.000493 0.006738 24 C 0.002345 0.000430 -0.000058 -0.004694 -0.002001 0.014408 25 C -0.010601 0.000319 -0.000023 -0.018842 -0.008382 -0.038808 26 C 1.451171 -0.001685 0.007579 -0.025740 -0.143408 -0.000289 27 C 0.068588 -0.002855 -0.027175 -0.003168 -0.024050 -0.000801 28 C -0.146911 0.000728 0.015624 0.016937 0.016811 -0.000173 29 C -0.594077 -0.000509 0.009692 0.023367 0.012405 0.000010 30 C -1.464878 -0.000623 -0.050201 -0.018053 0.115641 0.000231 31 C 8.231651 -0.001486 -0.020315 -0.015984 -0.045692 0.002014 32 H -0.001486 0.635408 0.003179 0.002718 -0.000264 0.000014 33 H -0.020315 0.003179 0.631130 0.001216 0.006019 -0.000010 34 H -0.015984 0.002718 0.001216 0.617007 0.000370 0.000005 35 H -0.045692 -0.000264 0.006019 0.000370 0.856487 0.006603 36 H 0.002014 0.000014 -0.000010 0.000005 0.006603 0.835617 37 H 0.000130 -0.000020 -0.000001 -0.001086 -0.000162 -0.032593 38 H -0.000009 0.000005 0.000000 0.000144 -0.000003 0.001840 39 H -0.000009 0.000002 0.000004 0.001201 0.000025 -0.000266 40 H 0.002390 -0.000146 -0.000100 -0.033294 -0.002673 -0.000278 41 H 0.017302 -0.000416 -0.002184 -0.034350 -0.001436 0.000077 42 H 0.000711 -0.000009 -0.000542 -0.000221 -0.000433 0.000000 43 H -0.030262 -0.000044 -0.000757 0.000055 -0.005789 -0.000002 44 H 0.025338 0.001650 -0.021699 -0.008411 -0.026584 -0.000692 45 H -0.026395 -0.004404 0.017790 0.026883 0.027743 -0.001904 46 H -0.006148 -0.000132 0.000226 0.009362 0.008252 -0.000725 47 H 0.014698 0.000012 -0.000266 -0.000118 -0.035169 0.001459 48 H 0.051293 0.000041 -0.000777 -0.002604 -0.018535 -0.000355 37 38 39 40 41 42 1 S 0.011489 0.000382 0.000068 0.000430 -0.000665 0.000025 2 F 0.000004 -0.000000 0.000000 0.000048 -0.001485 -0.001226 3 F 0.000000 -0.000000 -0.000000 -0.000010 -0.024535 -0.015170 4 O -0.000320 0.000036 -0.000276 0.004199 -0.005346 -0.000386 5 N 0.000304 -0.000001 -0.000073 0.003603 0.009819 0.000112 6 N -0.000199 0.000015 0.000362 -0.006921 -0.013892 -0.000112 7 N -0.000008 0.000000 -0.000003 0.000008 0.000641 0.000089 8 N 0.002290 -0.000087 0.000377 -0.008514 0.000578 0.000026 9 N 0.000333 -0.003575 -0.003647 0.000180 0.000000 -0.000000 10 C -0.000098 0.000007 -0.000079 0.000539 -0.002167 0.000196 11 C 0.000266 -0.000007 0.000107 -0.000375 0.006956 0.001723 12 C -0.001441 0.000084 -0.000297 -0.007934 -0.035216 -0.005847 13 C 0.010533 -0.000838 -0.001045 0.048133 0.050032 0.009334 14 C -0.002970 0.000143 0.000452 -0.012544 -0.015960 -0.005113 15 C -0.000895 0.000080 -0.000171 0.010335 0.017350 0.001696 16 C 0.001504 -0.000546 0.000710 0.006164 -0.001447 -0.000213 17 C -0.037925 0.009953 -0.000804 0.020986 0.002743 0.000031 18 C 0.014327 -0.007028 -0.005901 0.000265 0.001631 -0.000025 19 C 0.007120 -0.043536 -0.029981 -0.000594 0.000031 0.000000 20 C -0.036645 0.028119 0.018110 -0.044282 -0.001309 -0.000001 21 C 0.389561 -0.025367 -0.002027 -0.010884 0.000095 0.000000 22 C -0.020757 0.378998 0.020852 -0.023231 -0.000128 0.000000 23 C -0.003891 -0.026050 -0.026814 -0.021573 -0.000188 -0.000000 24 C -0.009049 0.010164 0.381297 0.025877 0.000088 -0.000000 25 C 0.012016 -0.004023 -0.041850 0.378339 0.000341 -0.000008 26 C 0.001142 -0.000059 -0.000073 0.008345 -0.014553 -0.011906 27 C 0.000184 -0.000009 -0.000009 -0.001320 0.451259 0.012656 28 C -0.000005 0.000000 -0.000017 -0.000732 -0.095002 -0.068742 29 C 0.000002 0.000000 0.000002 -0.000060 -0.050342 0.383680 30 C 0.000019 -0.000001 -0.000004 0.000280 0.035392 -0.034079 31 C 0.000130 -0.000009 -0.000009 0.002390 0.017302 0.000711 32 H -0.000020 0.000005 0.000002 -0.000146 -0.000416 -0.000009 33 H -0.000001 0.000000 0.000004 -0.000100 -0.002184 -0.000542 34 H -0.001086 0.000144 0.001201 -0.033294 -0.034350 -0.000221 35 H -0.000162 -0.000003 0.000025 -0.002673 -0.001436 -0.000433 36 H -0.032593 0.001840 -0.000266 -0.000278 0.000077 0.000000 37 H 0.672763 -0.014948 0.001730 -0.002828 0.000012 0.000000 38 H -0.014948 0.617156 -0.000960 0.001951 -0.000002 0.000000 39 H 0.001730 -0.000960 0.614420 -0.015961 -0.000033 -0.000000 40 H -0.002828 0.001951 -0.015961 0.682793 0.001554 0.000007 41 H 0.000012 -0.000002 -0.000033 0.001554 0.650486 0.002432 42 H 0.000000 0.000000 -0.000000 0.000007 0.002432 0.636846 43 H -0.000000 0.000000 -0.000000 0.000002 0.001042 0.003267 44 H 0.000229 -0.000012 -0.000003 0.000760 0.001213 -0.000138 45 H 0.000596 -0.000159 -0.000021 -0.003614 -0.005319 -0.000260 46 H 0.000399 -0.000040 0.000298 -0.007657 -0.002061 -0.000105 47 H -0.000438 0.000035 -0.000053 0.002030 0.000002 0.000108 48 H 0.000013 -0.000000 -0.000016 0.000747 -0.001034 -0.000656 43 44 45 46 47 48 1 S 0.000916 -0.008260 -0.074988 -0.003839 -0.001609 0.002329 2 F -0.025622 0.003800 -0.002242 -0.001604 0.000587 0.002426 3 F -0.001203 -0.000091 0.000033 0.000601 -0.000190 -0.001094 4 O 0.000123 0.008126 -0.008788 -0.012589 -0.000090 0.003109 5 N -0.001295 0.027025 -0.075701 -0.002483 -0.000357 0.001477 6 N 0.000103 -0.012191 0.022462 0.001574 0.000281 -0.001358 7 N 0.000088 -0.006561 0.004817 0.000013 0.000058 0.000188 8 N -0.000107 0.013721 -0.026475 -0.011617 0.007643 0.004374 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000140 0.003719 -0.029476 -0.001423 0.000297 0.001094 11 C 0.000891 0.048327 0.014982 0.004552 -0.001050 -0.008560 12 C 0.002445 0.372760 0.255486 -0.016962 -0.026319 0.013641 13 C 0.005095 -0.135258 -0.044661 -0.010427 -0.012713 0.014780 14 C -0.003692 0.025811 0.056769 0.014795 -0.083509 -0.137220 15 C 0.004057 0.005457 -0.062545 0.325101 0.532833 0.486819 16 C -0.002971 -0.002687 0.173964 0.018763 0.009269 -0.072360 17 C -0.000025 -0.005260 0.060197 -0.009305 0.010256 -0.007411 18 C -0.000475 0.000784 -0.073359 -0.007611 -0.029213 -0.000227 19 C 0.000000 0.000081 0.001424 0.000070 -0.000035 -0.000001 20 C -0.000014 -0.001259 0.005145 -0.000597 -0.002665 0.002308 21 C -0.000012 -0.000620 0.001397 0.002430 -0.002328 0.000148 22 C -0.000001 -0.000119 -0.000904 0.000646 -0.000266 0.000075 23 C 0.000001 0.000099 0.003822 0.000704 -0.000249 -0.000073 24 C 0.000005 0.000772 0.003889 -0.001102 0.001649 -0.001208 25 C 0.000017 0.001728 -0.016314 0.005513 0.001451 -0.001775 26 C 0.007116 -0.011240 -0.053509 0.035018 0.011473 0.019268 27 C 0.007840 -0.003641 0.005928 0.014483 -0.006392 0.025071 28 C -0.017989 -0.006053 0.004491 -0.005552 -0.007819 -0.005412 29 C -0.083868 0.008715 -0.001364 -0.002843 0.002670 0.010864 30 C 0.387917 0.039176 -0.012205 0.001173 0.003898 0.014124 31 C -0.030262 0.025338 -0.026395 -0.006148 0.014698 0.051293 32 H -0.000044 0.001650 -0.004404 -0.000132 0.000012 0.000041 33 H -0.000757 -0.021699 0.017790 0.000226 -0.000266 -0.000777 34 H 0.000055 -0.008411 0.026883 0.009362 -0.000118 -0.002604 35 H -0.005789 -0.026584 0.027743 0.008252 -0.035169 -0.018535 36 H -0.000002 -0.000692 -0.001904 -0.000725 0.001459 -0.000355 37 H -0.000000 0.000229 0.000596 0.000399 -0.000438 0.000013 38 H 0.000000 -0.000012 -0.000159 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000021 0.000298 -0.000053 -0.000016 40 H 0.000002 0.000760 -0.003614 -0.007657 0.002030 0.000747 41 H 0.001042 0.001213 -0.005319 -0.002061 0.000002 -0.001034 42 H 0.003267 -0.000138 -0.000260 -0.000105 0.000108 -0.000656 43 H 0.659857 -0.002521 0.000553 0.000300 0.000154 -0.001471 44 H -0.002521 0.700227 -0.103364 -0.003106 0.001389 0.002610 45 H 0.000553 -0.103364 0.784992 0.007909 -0.004930 -0.005261 46 H 0.000300 -0.003106 0.007909 0.635420 -0.027065 -0.040692 47 H 0.000154 0.001389 -0.004930 -0.027065 0.575389 -0.005493 48 H -0.001471 0.002610 -0.005261 -0.040692 -0.005493 0.602022 Mulliken charges: 1 1 S -0.733220 2 F -0.299268 3 F -0.309046 4 O -0.589836 5 N 0.458366 6 N -0.348009 7 N -0.458820 8 N -0.141883 9 N -0.272873 10 C 0.311748 11 C 0.201412 12 C -0.493426 13 C -0.146116 14 C -0.109256 15 C -0.442031 16 C 1.156452 17 C 0.736969 18 C -0.389869 19 C -0.843164 20 C 0.593799 21 C -0.122114 22 C -0.291361 23 C 1.078390 24 C -0.420061 25 C 0.008552 26 C 0.333257 27 C -0.225480 28 C -0.025557 29 C 0.092936 30 C -0.220324 31 C 0.235556 32 H 0.029488 33 H 0.038484 34 H 0.555547 35 H 0.111527 36 H 0.042486 37 H 0.039314 38 H 0.078144 39 H 0.090377 40 H 0.005559 41 H 0.057994 42 H 0.092251 43 H 0.096414 44 H 0.066248 45 H 0.156892 46 H 0.088081 47 H 0.070697 48 H 0.054772 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733220 2 F -0.299268 3 F -0.309046 4 O -0.034289 5 N 0.458366 6 N -0.348009 7 N -0.458820 8 N -0.141883 9 N -0.272873 10 C 0.341236 11 C 0.239896 12 C -0.270286 13 C -0.146116 14 C 0.002271 15 C -0.228480 16 C 1.156452 17 C 0.779455 18 C -0.389869 19 C -0.843164 20 C 0.593799 21 C -0.082800 22 C -0.213217 23 C 1.078390 24 C -0.329684 25 C 0.014112 26 C 0.333257 27 C -0.167486 28 C -0.025557 29 C 0.185188 30 C -0.123910 31 C 0.235556 Electronic spatial extent (au): = 99862.7247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3317 Y= 0.8452 Z= -3.0557 Tot= 12.7328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.9429 YY= -194.4333 ZZ= -235.1428 XY= -100.8232 XZ= -91.9738 YZ= -4.4516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2301 YY= 16.7397 ZZ= -23.9698 XY= -100.8232 XZ= -91.9738 YZ= -4.4516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.5782 YYY= -5101.0802 ZZZ= -3954.5965 XYY= -1037.2553 XXY= -1699.5762 XXZ= -1228.5861 XZZ= -1025.3797 YZZ= -1553.8405 YYZ= -1183.4070 XYZ= -575.7007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4207.1279 YYYY= -93816.8341 ZZZZ= -59686.6396 XXXY= -2320.4910 XXXZ= -2932.3856 YYYX= -12055.2323 YYYZ= -27045.8589 ZZZX= -12740.3926 ZZZY= -24024.1414 XXYY= -16334.7363 XXZZ= -11096.8100 YYZZ= -21565.7457 XXYZ= -8511.8646 YYXZ= -5054.9571 ZZXY= -5582.4995 N-N= 3.126430374676D+03 E-N=-1.046093648777D+04 KE= 1.789334123084D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\04-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.99291 4,7.927836,6.677454\F,0,-2.006634,10.812456,2.835599\F,0,2.412499,9.46 8878,0.000279\O,0,1.072986,8.393395,4.471685\N,0,1.117141,11.170046,5. 084235\N,0,2.152176,10.90693,5.913912\N,0,2.698858,12.551813,4.461771\ N,0,-0.511453,7.358174,6.4863\N,0,3.789872,4.28159,11.978324\C,0,3.071 494,11.760075,5.502139\C,0,1.463214,12.146014,4.227231\C,0,-0.104861,1 0.396226,5.14546\C,0,-0.064433,9.169052,4.193656\C,0,-1.365225,8.31959 5,4.372329\C,0,-1.373931,7.104417,3.43367\C,0,-1.499471,7.859422,5.800 515\C,0,-2.209288,7.235677,8.040666\C,0,-0.890996,7.007041,7.765397\C, 0,2.997849,4.743948,11.268241\C,0,0.109625,6.428806,8.681399\C,0,-0.10 8407,6.398268,10.064241\C,0,0.832827,5.843367,10.916329\C,0,2.017471,5 .315895,10.389504\C,0,2.251196,5.348625,9.010399\C,0,1.300492,5.902355 ,8.167269\C,0,0.0627,9.652301,2.751559\C,0,1.188242,9.325193,1.997434\ C,0,1.313645,9.799297,0.70184\C,0,0.35346,10.599917,0.10592\C,0,-0.775 097,10.932396,0.846874\C,0,-0.898901,10.457701,2.141348\H,0,4.042806,1 1.817517,5.97275\H,0,0.793209,12.525519,3.469275\H,0,0.904146,7.946046 ,5.320585\H,0,-2.219753,8.95727,4.136013\H,0,-2.757815,7.02208,8.94588 6\H,0,-1.011552,6.825391,10.485911\H,0,0.658252,5.825203,11.985884\H,0 ,3.169855,4.94007,8.605226\H,0,1.475259,5.923987,7.098106\H,0,1.961436 ,8.705065,2.430499\H,0,0.48603,10.953352,-0.909337\H,0,-1.558326,11.55 5707,0.432438\H,0,-0.946315,11.04513,4.900984\H,0,-0.210043,10.06158,6 .177801\H,0,-0.49488,6.48232,3.614803\H,0,-2.270645,6.503222,3.600055\ H,0,-1.365162,7.426843,2.390103\\Version=ES64L-G16RevA.03\HF=-1795.398 8654\RMSD=3.973e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 1 days 11 hours 30 minutes 24.2 seconds. Elapsed time: 0 days 8 hours 53 minutes 11.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 4 05:14:46 2024.