Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74905.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= 74907. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------ # wB97XD/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso) ------------------------------------------------------------ 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 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 2 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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 = 0.01044 SCF Done: E(RwB97XD) = -1794.99752772 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13606312D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 7.37D+02 4.61D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 9.94D+00 8.04D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.49D-01 7.77D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 1.46D-03 7.12D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.46D-05 1.17D-03. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.13D-07 1.74D-04. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 4.94D-09 2.44D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 8.94D-11 2.35D-06. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 1.14D-12 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 266.7877 Anisotropy = 159.2883 XX= 177.4181 YX= 89.5963 ZX= -146.5884 XY= 42.3814 YY= 321.8890 ZY= 45.2402 XZ= -90.5442 YZ= 36.8922 ZZ= 301.0559 Eigenvalues: 80.4998 346.8833 372.9798 2 F Isotropic = 321.2198 Anisotropy = 125.1822 XX= 324.1801 YX= 48.3512 ZX= 1.4880 XY= 38.1347 YY= 359.5189 ZY= 52.6283 XZ= 9.3086 YZ= 46.0017 ZZ= 279.9603 Eigenvalues: 253.1011 305.8836 404.6746 3 F Isotropic = 316.8807 Anisotropy = 105.5185 XX= 327.7177 YX= 38.6143 ZX= -11.6461 XY= 38.5576 YY= 343.0713 ZY= 52.5143 XZ= -10.9018 YZ= 51.8562 ZZ= 279.8529 Eigenvalues: 240.2939 323.1217 387.2263 4 O Isotropic = 297.9511 Anisotropy = 85.9392 XX= 263.5603 YX= 12.7112 ZX= -14.8584 XY= -4.3591 YY= 293.1987 ZY= -28.1945 XZ= 0.8710 YZ= -37.1879 ZZ= 337.0943 Eigenvalues: 262.8264 275.7831 355.2439 5 N Isotropic = 49.1633 Anisotropy = 141.1008 XX= -27.1472 YX= -67.9192 ZX= -23.8310 XY= -60.5300 YY= 76.3771 ZY= 35.7171 XZ= -27.1590 YZ= 28.8479 ZZ= 98.2599 Eigenvalues: -58.4315 62.6909 143.2305 6 N Isotropic = -31.9419 Anisotropy = 295.3266 XX= -137.9554 YX= -50.5731 ZX= -109.1679 XY= -43.7834 YY= 44.9956 ZY= 102.3816 XZ= -130.9437 YZ= 92.9166 ZZ= -2.8659 Eigenvalues: -208.5107 -52.2576 164.9425 7 N Isotropic = 14.6466 Anisotropy = 334.3177 XX= -68.2899 YX= -46.5583 ZX= -114.9296 XY= -60.9282 YY= 77.1099 ZY= 135.1519 XZ= -96.6648 YZ= 144.0905 ZZ= 35.1196 Eigenvalues: -140.5989 -52.9864 237.5250 8 N Isotropic = -31.3773 Anisotropy = 372.7083 XX= -43.7384 YX= 72.5509 ZX= -18.6579 XY= 78.3721 YY= 133.8842 ZY= 180.5555 XZ= 10.1885 YZ= 135.7840 ZZ= -184.2778 Eigenvalues: -254.8484 -56.3785 217.0949 9 N Isotropic = 4.8908 Anisotropy = 373.6525 XX= 56.8858 YX= -109.0150 ZX= 149.1613 XY= -107.9517 YY= -71.2226 ZY= -90.3271 XZ= 149.3532 YZ= -90.2022 ZZ= 29.0091 Eigenvalues: -133.6090 -105.7112 253.9924 10 C Isotropic = 50.5985 Anisotropy = 109.6646 XX= 4.4825 YX= -9.4438 ZX= -53.5464 XY= -11.5641 YY= 87.9470 ZY= 32.4307 XZ= -49.6065 YZ= 35.0102 ZZ= 59.3661 Eigenvalues: -27.1630 55.2504 123.7082 11 C Isotropic = 56.2607 Anisotropy = 111.4601 XX= 48.6788 YX= 1.1047 ZX= -41.4350 XY= -9.6941 YY= 72.3111 ZY= 58.7135 XZ= -39.5803 YZ= 57.7144 ZZ= 47.7923 Eigenvalues: -14.0659 52.2806 130.5674 12 C Isotropic = 140.2331 Anisotropy = 33.3402 XX= 145.7385 YX= 15.3249 ZX= -5.7924 XY= 17.0138 YY= 146.0105 ZY= 6.0055 XZ= -0.1393 YZ= 10.0929 ZZ= 128.9503 Eigenvalues: 121.3734 136.8660 162.4599 13 C Isotropic = 117.6098 Anisotropy = 21.3924 XX= 124.0494 YX= -6.2639 ZX= 9.5965 XY= -1.8449 YY= 121.7624 ZY= -4.7513 XZ= 11.6706 YZ= -2.4749 ZZ= 107.0176 Eigenvalues: 101.7914 119.1666 131.8714 14 C Isotropic = 153.6037 Anisotropy = 21.0400 XX= 147.4369 YX= 11.3890 ZX= -0.7837 XY= 11.5362 YY= 156.0073 ZY= -5.2452 XZ= -10.6431 YZ= -1.5713 ZZ= 157.3669 Eigenvalues: 139.0357 154.1452 167.6304 15 C Isotropic = 177.1570 Anisotropy = 25.5986 XX= 165.7229 YX= -0.5086 ZX= -1.8827 XY= 4.2359 YY= 178.9715 ZY= 13.6762 XZ= -2.2629 YZ= 7.6070 ZZ= 186.7764 Eigenvalues: 164.6411 172.6071 194.2227 16 C Isotropic = 19.3087 Anisotropy = 135.6978 XX= -4.4635 YX= 33.7879 ZX= -5.8952 XY= 13.1124 YY= 85.9936 ZY= 50.2490 XZ= 25.9266 YZ= 45.9001 ZZ= -23.6040 Eigenvalues: -41.7405 -10.1074 109.7739 17 C Isotropic = 77.5008 Anisotropy = 117.0585 XX= 67.1976 YX= 8.0117 ZX= 32.9591 XY= 9.7815 YY= 141.3684 ZY= 31.3803 XZ= 21.5159 YZ= 44.0191 ZZ= 23.9363 Eigenvalues: 3.8125 73.1500 155.5397 18 C Isotropic = 48.9405 Anisotropy = 90.4704 XX= 54.4435 YX= 6.9800 ZX= 15.6569 XY= 11.1988 YY= 89.6078 ZY= 46.0008 XZ= -12.2992 YZ= 41.3190 ZZ= 2.7702 Eigenvalues: -15.4395 53.0069 109.2541 19 C Isotropic = 81.8934 Anisotropy = 313.6478 XX= 124.5605 YX= -89.0271 ZX= 127.3892 XY= -88.8361 YY= 21.7923 ZY= -76.4205 XZ= 127.4857 YZ= -76.2255 ZZ= 99.3273 Eigenvalues: -29.7969 -15.5149 290.9919 20 C Isotropic = 60.4953 Anisotropy = 174.9834 XX= 34.1073 YX= 71.1574 ZX= -25.0369 XY= 80.4531 YY= 136.1150 ZY= 20.7165 XZ= -19.3656 YZ= 26.4974 ZZ= 11.2636 Eigenvalues: -29.6043 33.9393 177.1509 21 C Isotropic = 73.3068 Anisotropy = 164.9388 XX= 31.6858 YX= 75.5817 ZX= 25.2681 XY= 71.8758 YY= 147.3031 ZY= -16.6961 XZ= 32.1124 YZ= -3.7740 ZZ= 40.9314 Eigenvalues: -19.4023 56.0567 183.2660 22 C Isotropic = 65.2650 Anisotropy = 177.0721 XX= 70.6545 YX= 54.6459 ZX= 12.1176 XY= 53.7933 YY= 155.3080 ZY= 13.9905 XZ= 24.2704 YZ= 8.6105 ZZ= -30.1675 Eigenvalues: -33.3702 45.8521 183.3131 23 C Isotropic = 86.6617 Anisotropy = 132.6770 XX= 61.9186 YX= 59.0393 ZX= -34.3739 XY= 59.4533 YY= 142.6944 ZY= 31.8748 XZ= -35.6442 YZ= 29.5473 ZZ= 55.3720 Eigenvalues: -4.2188 89.0908 175.1130 24 C Isotropic = 65.0293 Anisotropy = 177.4636 XX= 14.9969 YX= 78.8737 ZX= 36.8559 XY= 80.2157 YY= 144.4104 ZY= -4.2988 XZ= 24.9264 YZ= 2.7079 ZZ= 35.6805 Eigenvalues: -34.3429 46.0923 183.3383 25 C Isotropic = 72.1623 Anisotropy = 168.8531 XX= 73.4576 YX= 52.3763 ZX= 18.8520 XY= 57.1230 YY= 156.4881 ZY= 3.9716 XZ= 21.3036 YZ= 8.1342 ZZ= -13.4589 Eigenvalues: -18.1110 49.8668 184.7310 26 C Isotropic = 66.9390 Anisotropy = 147.9338 XX= 57.8549 YX= 47.7078 ZX= 29.5398 XY= 52.4023 YY= 120.2353 ZY= 40.6287 XZ= 18.1964 YZ= 47.3644 ZZ= 22.7267 Eigenvalues: 5.1794 30.0759 165.5615 27 C Isotropic = 81.1894 Anisotropy = 150.9981 XX= 51.1106 YX= 73.3400 ZX= -0.2070 XY= 70.4982 YY= 122.5879 ZY= 46.3696 XZ= 9.8544 YZ= 42.2017 ZZ= 69.8698 Eigenvalues: 0.3599 61.3536 181.8549 28 C Isotropic = 41.0141 Anisotropy = 92.6036 XX= 4.4860 YX= 36.5087 ZX= 45.5170 XY= 34.5446 YY= 81.9793 ZY= 2.6704 XZ= 49.9791 YZ= -0.2861 ZZ= 36.5769 Eigenvalues: -36.7690 57.0614 102.7498 29 C Isotropic = 81.9437 Anisotropy = 144.7825 XX= 84.4809 YX= 40.7483 ZX= 30.2489 XY= 43.7425 YY= 133.3368 ZY= 47.3557 XZ= 25.0323 YZ= 49.7837 ZZ= 28.0133 Eigenvalues: 7.2547 60.1109 178.4654 30 C Isotropic = 80.7743 Anisotropy = 143.8187 XX= 55.5015 YX= 68.4119 ZX= 2.1137 XY= 68.6137 YY= 118.4411 ZY= 44.5821 XZ= 6.0046 YZ= 42.5911 ZZ= 68.3803 Eigenvalues: 4.1777 61.4917 176.6534 31 C Isotropic = 45.6269 Anisotropy = 81.3861 XX= 8.8657 YX= 36.5900 ZX= 37.2635 XY= 35.2410 YY= 80.9065 ZY= -3.0391 XZ= 44.6839 YZ= -3.6077 ZZ= 47.1086 Eigenvalues: -27.0103 64.0068 99.8843 32 H Isotropic = 23.9782 Anisotropy = 4.4169 XX= 25.1174 YX= 2.1259 ZX= 1.1210 XY= 2.7398 YY= 23.6357 ZY= -1.4866 XZ= 1.3400 YZ= -1.5119 ZZ= 23.1814 Eigenvalues: 20.4558 24.5559 26.9228 33 H Isotropic = 24.5337 Anisotropy = 7.8204 XX= 22.1148 YX= 3.2976 ZX= 2.5022 XY= 3.2814 YY= 28.3082 ZY= 0.2792 XZ= 0.1951 YZ= -0.7066 ZZ= 23.1780 Eigenvalues: 20.1194 23.7344 29.7473 34 H Isotropic = 25.6426 Anisotropy = 27.0899 XX= 22.4528 YX= -1.7461 ZX= -3.5061 XY= -0.1872 YY= 20.4413 ZY= -16.2526 XZ= -1.6574 YZ= -13.4576 ZZ= 34.0338 Eigenvalues: 10.4911 22.7343 43.7026 35 H Isotropic = 27.6583 Anisotropy = 6.1255 XX= 29.6785 YX= -2.3199 ZX= -1.7771 XY= -2.2958 YY= 26.9461 ZY= -5.0817 XZ= -0.1228 YZ= -3.6682 ZZ= 26.3504 Eigenvalues: 21.6151 29.6179 31.7420 36 H Isotropic = 23.7635 Anisotropy = 5.8533 XX= 25.4209 YX= -1.7005 ZX= -0.1537 XY= -0.2141 YY= 19.5702 ZY= -2.8255 XZ= 1.4418 YZ= -2.6526 ZZ= 26.2994 Eigenvalues: 18.5270 25.0978 27.6657 37 H Isotropic = 23.4459 Anisotropy = 9.0089 XX= 23.5055 YX= -2.2633 ZX= 2.5596 XY= -2.2663 YY= 18.7928 ZY= -0.6494 XZ= 1.7708 YZ= -2.6462 ZZ= 28.0394 Eigenvalues: 17.8244 23.0615 29.4518 38 H Isotropic = 23.6121 Anisotropy = 5.9964 XX= 26.0521 YX= -3.0477 ZX= -0.2010 XY= -3.1446 YY= 21.1684 ZY= -0.7188 XZ= 0.4186 YZ= -0.9870 ZZ= 23.6158 Eigenvalues: 19.5390 23.6876 27.6097 39 H Isotropic = 23.5634 Anisotropy = 7.0056 XX= 22.7091 YX= -1.9410 ZX= 1.4058 XY= -1.7519 YY= 20.6767 ZY= -2.1269 XZ= 0.7843 YZ= -1.5879 ZZ= 27.3044 Eigenvalues: 19.4315 23.0249 28.2338 40 H Isotropic = 23.1011 Anisotropy = 9.8799 XX= 24.6793 YX= -4.3672 ZX= 1.5620 XY= -5.5931 YY= 20.8502 ZY= -3.8093 XZ= 1.1506 YZ= -2.7781 ZZ= 23.7740 Eigenvalues: 16.8149 22.8008 29.6878 41 H Isotropic = 24.2942 Anisotropy = 11.3010 XX= 23.0407 YX= -1.3461 ZX= -4.9460 XY= -0.4485 YY= 20.4734 ZY= -1.2124 XZ= -4.2926 YZ= -0.9212 ZZ= 29.3686 Eigenvalues: 19.2350 21.8195 31.8282 42 H Isotropic = 24.3520 Anisotropy = 3.3436 XX= 25.1511 YX= -2.3888 ZX= -0.6092 XY= -2.2190 YY= 22.2749 ZY= -1.6011 XZ= -0.6209 YZ= -1.6583 ZZ= 25.6301 Eigenvalues: 20.4252 26.0498 26.5811 43 H Isotropic = 24.1938 Anisotropy = 5.5930 XX= 23.7967 YX= -1.4782 ZX= -1.1685 XY= -1.3558 YY= 21.8035 ZY= -2.3232 XZ= -0.8149 YZ= -2.3374 ZZ= 26.9812 Eigenvalues: 20.1352 24.5238 27.9225 44 H Isotropic = 27.1105 Anisotropy = 5.1037 XX= 28.4589 YX= -1.3640 ZX= 1.8086 XY= -2.7337 YY= 28.0995 ZY= -0.5543 XZ= -0.2741 YZ= -0.7545 ZZ= 24.7729 Eigenvalues: 24.5952 26.2233 30.5129 45 H Isotropic = 27.7648 Anisotropy = 8.1693 XX= 26.0868 YX= 4.7716 ZX= -2.5162 XY= 4.0363 YY= 28.1961 ZY= -2.9594 XZ= -0.5018 YZ= -1.1397 ZZ= 29.0116 Eigenvalues: 22.6117 27.4718 33.2110 46 H Isotropic = 30.0022 Anisotropy = 6.9381 XX= 29.8581 YX= -2.0320 ZX= 0.7114 XY= -3.3797 YY= 32.9091 ZY= 1.4734 XZ= 0.2960 YZ= 1.4182 ZZ= 27.2395 Eigenvalues: 26.3967 28.9824 34.6276 47 H Isotropic = 30.6406 Anisotropy = 9.9875 XX= 31.6401 YX= 4.8602 ZX= -0.0119 XY= 6.2610 YY= 31.3988 ZY= 2.3049 XZ= 0.1464 YZ= 1.3945 ZZ= 28.8830 Eigenvalues: 25.4601 29.1628 37.2990 48 H Isotropic = 30.8289 Anisotropy = 7.5889 XX= 26.4805 YX= 3.2992 ZX= 0.0412 XY= 3.3018 YY= 30.1795 ZY= -0.7169 XZ= 1.4552 YZ= 0.0000 ZZ= 35.8267 Eigenvalues: 24.4864 32.1121 35.8882 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09532 -24.85320 -24.84142 -19.27527 -14.54685 Alpha occ. eigenvalues -- -14.48057 -14.47661 -14.46557 -14.44868 -10.39724 Alpha occ. eigenvalues -- -10.39317 -10.38824 -10.38806 -10.36894 -10.35799 Alpha occ. eigenvalues -- -10.35601 -10.35461 -10.35115 -10.34779 -10.34622 Alpha occ. eigenvalues -- -10.34058 -10.33370 -10.33333 -10.33183 -10.33134 Alpha occ. eigenvalues -- -10.32406 -10.32374 -10.32146 -10.32144 -10.31806 Alpha occ. eigenvalues -- -10.29665 -8.11495 -6.06403 -6.06028 -6.05729 Alpha occ. eigenvalues -- -1.33921 -1.33053 -1.18995 -1.14373 -1.09169 Alpha occ. eigenvalues -- -1.02036 -1.01094 -0.98663 -0.98470 -0.94990 Alpha occ. eigenvalues -- -0.93088 -0.91814 -0.90461 -0.88089 -0.87066 Alpha occ. 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-0.003247 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000059 0.000000 -0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004203 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.502279 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.520001 -0.019223 -0.000012 -0.000001 -0.000006 45 H -0.000000 -0.019223 0.515864 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547266 -0.025808 -0.024825 47 H -0.000000 -0.000001 -0.000002 -0.025808 0.548413 -0.025129 48 H -0.000001 -0.000006 -0.000002 -0.024825 -0.025129 0.546871 Mulliken charges: 1 1 S 0.316135 2 F -0.304526 3 F -0.310496 4 O -0.603378 5 N -0.274721 6 N -0.294985 7 N -0.521780 8 N -0.523609 9 N -0.517665 10 C 0.178724 11 C 0.264604 12 C -0.100208 13 C 0.263370 14 C -0.159136 15 C -0.356027 16 C 0.075175 17 C -0.387358 18 C 0.261589 19 C 0.269222 20 C 0.072988 21 C -0.157655 22 C -0.119553 23 C 0.043806 24 C -0.116649 25 C -0.148084 26 C -0.036453 27 C -0.190938 28 C 0.360593 29 C -0.188049 30 C -0.181993 31 C 0.325830 32 H 0.164652 33 H 0.187129 34 H 0.352245 35 H 0.160614 36 H 0.208807 37 H 0.161130 38 H 0.177043 39 H 0.176296 40 H 0.165260 41 H 0.175485 42 H 0.174197 43 H 0.176885 44 H 0.175628 45 H 0.173795 46 H 0.144392 47 H 0.144139 48 H 0.143530 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316135 2 F -0.304526 3 F -0.310496 4 O -0.251133 5 N -0.274721 6 N -0.294985 7 N -0.521780 8 N -0.523609 9 N -0.517665 10 C 0.343376 11 C 0.451733 12 C 0.249215 13 C 0.263370 14 C 0.001478 15 C 0.076034 16 C 0.075175 17 C -0.178551 18 C 0.261589 19 C 0.269222 20 C 0.072988 21 C 0.003475 22 C 0.057490 23 C 0.043806 24 C 0.059648 25 C 0.017176 26 C -0.036453 27 C -0.015453 28 C 0.360593 29 C -0.013853 30 C -0.005108 31 C 0.325830 Electronic spatial extent (au): = 99851.3759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4223 Y= 0.6061 Z= -2.8359 Tot= 11.7846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9327 YY= -193.3582 ZZ= -225.9635 XY= -93.8331 XZ= -86.0088 YZ= -5.6254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1521 YY= 12.7266 ZZ= -19.8787 XY= -93.8331 XZ= -86.0088 YZ= -5.6254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.2491 YYY= -5025.0880 ZZZ= -3804.6587 XYY= -970.7316 XXY= -1659.0894 XXZ= -1198.3513 XZZ= -957.4587 YZZ= -1519.2387 YYZ= -1179.7297 XYZ= -541.1092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4080.1548 YYYY= -92059.8279 ZZZZ= -57436.7434 XXXY= -2155.2014 XXXZ= -2751.2458 YYYX= -11330.0084 YYYZ= -26710.7422 ZZZX= -11926.6327 ZZZY= -23382.7929 XXYY= -15923.4240 XXZZ= -10750.5133 YYZZ= -21221.7786 XXYZ= -8346.4898 YYXZ= -4781.3628 ZZXY= -5220.2896 N-N= 3.126430374676D+03 E-N=-1.045346667244D+04 KE= 1.781642173503D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\28-Feb-2024\0\\# wB97XD/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.992914,7.927836,6.677454\F,0 ,-2.006634,10.812456,2.835599\F,0,2.412499,9.468878,0.000279\O,0,1.072 986,8.393395,4.471685\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,0,3.071494,11.760075,5.502139\ C,0,1.463214,12.146014,4.227231\C,0,-0.104861,10.396226,5.14546\C,0,-0 .064433,9.169052,4.193656\C,0,-1.365225,8.319595,4.372329\C,0,-1.37393 1,7.104417,3.43367\C,0,-1.499471,7.859422,5.800515\C,0,-2.209288,7.235 677,8.040666\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,-0.108407,6.398268,10.064241 \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,-0.775097,10.932396,0.846874\ C,0,-0.898901,10.457701,2.141348\H,0,4.042806,11.817517,5.97275\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,-2.757815,7.02208,8.945886\H,0,-1.011552,6.82539 1,10.485911\H,0,0.658252,5.825203,11.985884\H,0,3.169855,4.94007,8.605 226\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,-1.558326,11.555707,0.432438\H,0,-0.94 6315,11.04513,4.900984\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=-1794.9975277\RMSD=8.661e-09\Dip ole=-4.4938606,0.2384611,-1.1157265\Quadrupole=5.3174041,9.4619278,-14 .7793319,-69.7626244,-63.9453995,-4.1823511\PG=C01 [X(C22H17F2N5O1S1)] \\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 38 minutes 41.7 seconds. Elapsed time: 0 days 0 hours 9 minutes 55.7 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 14:32:41 2024.