Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_dmso_NMR.com Output=isavuconazole_2113413_B3LYP_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2320.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= 2322. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------ # B3LYP/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=-5/1,2,3,8; 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; ------------------------------------ isavuconazole_2113413_B3LYP_dmso_NMR ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1763 5.33437 7.72957 F -0.34979 7.4494 1.36593 F 2.90162 10.17329 4.80884 O 2.66969 5.92274 5.01415 H 1.7215 5.72667 4.96914 N 5.25699 6.04966 1.66871 N 4.96035 8.13007 2.52897 N 4.75652 7.18031 3.48641 N 1.85291 7.72116 8.75418 N -0.04999 9.151 15.99995 C 5.25646 7.39929 1.4652 C 4.93515 5.95241 2.94995 C 4.37619 7.54772 4.83638 C 2.85718 7.32563 5.11387 C 1.97688 8.11116 4.07723 C 1.16923 7.41452 3.16799 C 0.42887 8.13738 2.23988 C 0.42266 9.53548 2.2185 C 1.24827 10.22451 3.09748 C 2.01016 9.50638 3.98317 C 2.50125 7.84064 6.46176 C 2.16902 7.11806 7.59198 C 1.76055 5.49296 9.36319 C 1.63023 6.84328 9.74462 C 1.27178 7.31759 11.09508 C 1.09059 6.42443 12.16478 C 0.75078 6.89116 13.42798 C 0.5866 8.27007 13.64168 C 0.76731 9.17251 12.57888 C 1.10661 8.69562 11.32056 C 0.23545 8.75593 14.94304 H 5.48626 7.85473 0.51155 H 4.82157 5.04392 3.52223 H 1.13697 6.33301 3.13217 H -0.26616 10.03742 1.53961 H 2.50049 8.9176 6.58591 H 1.62259 4.61435 9.97737 H 1.21645 5.35715 12.02412 H 0.61352 6.19547 14.2478 H 0.64096 10.23643 12.74454 H 1.2464 9.3862 10.49784 H 4.62804 8.59623 4.97362 H 4.94059 6.9381 5.54523 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176298 5.334368 7.729568 2 9 0 -0.349786 7.449403 1.365927 3 9 0 2.901618 10.173295 4.808844 4 8 0 2.669685 5.922741 5.014148 5 1 0 1.721496 5.726665 4.969135 6 7 0 5.256991 6.049663 1.668705 7 7 0 4.960354 8.130070 2.528972 8 7 0 4.756518 7.180311 3.486406 9 7 0 1.852908 7.721156 8.754183 10 7 0 -0.049985 9.150996 15.999950 11 6 0 5.256462 7.399290 1.465196 12 6 0 4.935151 5.952412 2.949948 13 6 0 4.376193 7.547715 4.836379 14 6 0 2.857181 7.325631 5.113867 15 6 0 1.976883 8.111163 4.077228 16 6 0 1.169229 7.414524 3.167991 17 6 0 0.428874 8.137378 2.239876 18 6 0 0.422663 9.535481 2.218497 19 6 0 1.248274 10.224511 3.097479 20 6 0 2.010155 9.506375 3.983167 21 6 0 2.501249 7.840641 6.461758 22 6 0 2.169018 7.118060 7.591983 23 6 0 1.760546 5.492964 9.363193 24 6 0 1.630231 6.843277 9.744623 25 6 0 1.271779 7.317591 11.095078 26 6 0 1.090592 6.424433 12.164779 27 6 0 0.750781 6.891156 13.427981 28 6 0 0.586604 8.270073 13.641677 29 6 0 0.767309 9.172511 12.578875 30 6 0 1.106612 8.695615 11.320556 31 6 0 0.235452 8.755925 14.943040 32 1 0 5.486258 7.854725 0.511554 33 1 0 4.821569 5.043916 3.522225 34 1 0 1.136967 6.333009 3.132167 35 1 0 -0.266159 10.037416 1.539614 36 1 0 2.500489 8.917597 6.585911 37 1 0 1.622587 4.614351 9.977373 38 1 0 1.216446 5.357152 12.024125 39 1 0 0.613520 6.195468 14.247799 40 1 0 0.640956 10.236428 12.744540 41 1 0 1.246399 9.386204 10.497835 42 1 0 4.628042 8.596234 4.973621 43 1 0 4.940594 6.938104 5.545226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165919 0.000000 3 F 5.698415 5.463048 0.000000 4 O 2.821900 4.975683 4.261825 0.000000 5 H 2.825019 4.499016 4.603357 0.969296 0.000000 6 N 6.836401 5.786786 5.693206 4.231105 4.847359 7 N 6.527872 5.478464 3.689306 4.036777 4.713911 8 N 5.298062 5.535628 3.761310 2.875822 3.677354 9 N 2.617475 7.714405 4.762193 4.229572 4.280403 10 N 9.376684 14.735669 11.618860 11.768861 11.685164 11 C 7.279675 5.607351 4.941698 4.633214 5.250833 12 C 5.553199 5.716700 5.040496 3.064986 3.802059 13 C 4.255465 5.864178 3.011445 2.363115 3.221997 14 C 3.357175 4.934269 2.864298 1.418872 1.966576 15 C 4.592379 3.633520 2.375455 2.479311 2.558623 16 C 5.113631 2.357129 3.647518 2.808039 2.529424 17 C 6.406799 1.357722 4.105973 4.197909 3.864099 18 C 7.148181 2.382283 3.641692 5.090841 4.874429 19 C 6.799336 3.640507 2.380113 4.919274 4.894656 20 C 5.609703 4.080490 1.386085 3.786863 3.916844 21 C 2.827426 5.852261 2.886814 2.408793 2.702745 22 C 1.789005 6.724428 4.197264 2.885254 3.002597 23 C 1.693143 8.499260 6.629452 4.463791 4.400442 24 C 2.575935 8.630782 6.088297 4.930035 4.905144 25 C 4.009736 9.864240 7.094234 6.393548 6.345114 26 C 4.694475 10.942598 8.452429 7.340079 7.256873 27 C 6.076808 12.125017 9.470378 8.684043 8.593626 28 C 6.789589 12.338734 9.327405 9.180602 9.108781 29 C 6.342899 11.399439 8.119743 8.450156 8.407881 30 C 5.033627 10.137494 6.914331 7.064192 7.037989 31 C 8.216332 13.652381 10.574465 10.608267 10.529175 32 H 8.331132 5.912161 5.524747 5.651460 6.210644 33 H 4.978309 6.097450 5.626023 2.762023 3.488574 34 H 4.818048 2.564444 4.546761 2.461584 2.020836 35 H 8.148606 2.595182 4.554244 6.133687 5.856190 36 H 3.775259 6.126001 2.212611 3.386477 3.660989 37 H 2.424386 9.278188 7.697498 5.238502 5.131225 38 H 4.400574 10.973959 8.837156 7.181335 7.082690 39 H 6.758040 12.978557 10.495350 9.463747 9.356334 40 H 7.178956 11.756782 8.251657 9.081993 9.053312 41 H 4.994536 9.470520 5.976946 6.640191 6.647140 42 H 4.924029 6.253755 2.344102 3.314268 4.084416 43 H 3.871001 6.761367 3.894373 2.543626 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198380 1.363918 0.000000 9 N 8.036521 6.969698 6.039283 0.000000 10 N 15.593808 14.408783 13.548980 7.626702 0.000000 11 C 1.364884 1.324137 2.093606 8.050907 15.571960 12 C 1.324622 2.218119 1.351826 6.805720 14.331262 13 C 3.613049 2.450410 1.449848 4.663286 12.115564 14 C 4.388203 3.428140 2.505440 3.796960 11.414481 15 C 4.561784 3.361332 2.990305 4.694825 12.138400 16 C 4.562949 3.910624 3.609001 5.636220 13.006190 17 C 5.291078 4.540698 4.604163 6.681116 13.805664 18 C 5.985309 4.760485 5.092810 6.931996 13.794915 19 C 5.961591 4.299933 4.661137 6.215357 13.011982 20 C 5.277076 3.565469 3.633160 5.096501 12.197276 21 C 5.811633 4.647340 3.791437 2.385338 9.960067 22 C 6.764782 5.869395 4.853328 1.346981 8.930325 23 C 8.469958 7.993727 6.808789 2.311766 7.791390 24 C 8.888400 8.050539 7.003752 1.342098 6.875886 25 C 10.312423 9.361831 8.369835 2.445478 5.400574 26 C 11.298978 10.522976 9.451165 3.727570 4.841859 27 C 12.621197 11.749205 10.722148 4.873189 3.516124 28 C 13.042039 11.943262 11.032012 5.078625 2.596675 29 C 12.204148 10.939326 10.126976 4.232402 3.517412 30 C 10.834433 9.615774 8.774501 2.844784 4.841675 31 C 14.448103 13.297574 12.416806 6.479881 1.163879 32 H 2.156342 2.102942 3.136415 9.008885 16.499113 33 H 2.153290 3.245021 2.137685 6.584371 14.010488 34 H 4.381393 4.267501 3.734241 5.834945 13.226101 35 H 6.813518 5.650950 6.097568 7.868006 14.489092 36 H 6.324734 4.809354 4.208891 2.559734 9.756204 37 H 9.181665 8.887049 7.651034 3.346861 7.723346 38 H 11.137338 10.576571 9.420651 4.084865 5.639529 39 H 13.409574 12.647868 11.573328 5.834691 3.499345 40 H 12.708694 11.289454 10.582568 4.870151 3.500465 41 H 10.255286 8.881110 8.145369 2.486073 5.657668 42 H 4.219368 2.510787 2.057463 4.770721 11.990481 43 H 3.989593 3.243295 2.081175 4.521546 11.794237 11 12 13 14 15 11 C 0.000000 12 C 2.097900 0.000000 13 C 3.487374 2.532992 0.000000 14 C 4.367468 3.299430 1.560038 0.000000 15 C 4.252659 3.831751 2.578851 1.570543 0.000000 16 C 4.427778 4.045675 3.617441 2.577502 1.401543 17 C 4.944746 5.058143 4.761392 3.849082 2.402682 18 C 5.338201 5.808266 5.141490 4.381037 2.810545 19 C 5.168345 5.644967 4.469104 3.880452 2.440701 20 C 4.617196 4.717393 3.187861 2.598380 1.398775 21 C 5.722903 4.671413 2.498615 1.486181 2.456446 22 C 6.866507 5.527994 3.556625 2.580254 3.657413 23 C 8.844991 7.170699 5.617442 4.755844 5.902812 24 C 9.055805 7.608137 5.668104 4.814766 5.817823 25 C 10.422044 9.034775 6.990111 6.187766 7.097686 26 C 11.523276 9.995827 8.109401 7.324504 8.308974 27 C 12.793263 11.321633 9.348278 8.587793 9.509381 28 C 13.070292 11.772616 9.613327 8.875305 9.666272 29 C 12.116545 10.975253 8.695415 7.968995 8.652603 30 C 10.771715 9.604684 7.352033 6.592749 7.318795 31 C 14.446566 13.182606 10.988635 10.272869 11.023347 32 H 1.081508 3.141382 4.475557 5.326657 5.009541 33 H 3.157259 1.079707 2.862581 3.405638 4.219985 34 H 4.570119 3.821552 3.856480 2.805632 2.181841 35 H 6.120832 6.762391 6.214395 5.466655 3.896302 36 H 6.010188 5.285842 2.907869 2.197384 2.686632 37 H 9.665303 7.883412 6.528154 5.703416 6.867673 38 H 11.488387 9.824652 8.151458 7.370114 8.444881 39 H 13.652877 12.098637 10.225513 9.473120 10.438829 40 H 12.513027 11.520718 9.149873 8.462362 9.023511 41 H 10.080526 9.075705 6.725157 5.985624 6.586618 42 H 3.759871 3.343555 1.087040 2.184044 2.840327 43 H 4.118144 2.776164 1.092080 2.162604 3.509226 16 17 18 19 20 16 C 0.000000 17 C 1.389979 0.000000 18 C 2.440770 1.398280 0.000000 19 C 2.811983 2.400630 1.388886 0.000000 20 C 2.397396 2.722805 2.373824 1.371359 0.000000 21 C 3.578373 4.712439 5.019787 4.309426 3.026426 22 C 4.545236 5.719454 6.145570 5.540611 4.330455 23 C 6.513262 7.714138 8.317365 7.868236 6.716729 24 C 6.617472 7.709681 8.083858 7.467473 6.358523 25 C 7.928343 8.932925 9.188783 8.509543 7.477650 26 C 9.051445 10.093352 10.442858 9.832669 8.791060 27 C 10.281848 11.261900 11.521834 10.866371 9.880785 28 C 10.524710 11.403664 11.494224 10.744196 9.840821 29 C 9.582108 10.396198 10.372462 9.551696 8.691509 30 C 8.252844 9.123032 9.166277 8.365201 7.437136 31 C 11.887938 12.719685 12.749775 11.979143 11.127963 32 H 5.087944 5.352020 5.601660 5.501218 5.182985 33 H 4.368621 5.523558 6.420610 6.307726 5.294342 34 H 1.082589 2.133852 3.406002 3.893248 3.399546 35 H 3.404631 2.140930 1.089631 2.180701 3.381503 36 H 3.964046 4.877330 4.875802 3.930041 2.713183 37 H 7.376597 8.585192 9.265932 8.885209 7.746781 38 H 9.092091 10.202032 10.688258 10.167458 9.083118 39 H 11.160513 12.165333 12.485841 11.872899 10.875448 40 H 9.997625 10.714427 10.551614 9.666166 8.897715 41 H 7.590790 8.391770 8.321554 7.447686 6.560386 42 H 4.076779 5.031592 5.114500 4.194523 2.943244 43 H 4.483460 5.720071 6.182653 5.515901 4.198037 21 22 23 24 25 21 C 0.000000 22 C 1.381995 0.000000 23 C 3.805069 2.438231 0.000000 24 C 3.539860 2.235991 1.409190 0.000000 25 C 4.822119 3.621674 2.562730 1.475531 0.000000 26 C 6.043182 4.749167 3.027434 2.514716 1.405283 27 C 7.245269 6.010138 4.415548 3.787196 2.428111 28 C 7.443219 6.358456 5.234109 4.279245 2.803900 29 C 6.496118 5.572670 4.986602 3.768680 2.428348 30 C 5.126784 4.185647 3.809970 2.487750 1.406083 31 C 8.826309 7.775559 6.641349 5.712020 4.236696 32 H 6.656982 7.853613 9.889912 10.056915 11.404443 33 H 4.674014 5.282143 6.609721 7.220843 8.667105 34 H 3.901333 4.644501 6.318244 6.650433 8.024682 35 H 6.059032 7.147300 9.271891 9.006719 10.053337 36 H 1.084089 2.088154 4.470897 3.877836 4.939872 37 H 4.851860 3.501033 1.080838 2.241058 2.946156 38 H 6.225621 4.863340 2.719384 2.752438 2.170141 39 H 8.178787 6.897147 5.066415 4.661754 3.410589 40 H 6.976664 6.213537 5.931900 4.635908 3.411491 41 H 4.500370 3.799958 4.087674 2.679764 2.153254 42 H 2.703465 3.884278 6.092714 5.901033 7.097300 43 H 2.757718 3.450106 5.174747 5.348124 6.663713 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416944 1.405003 0.000000 29 C 2.797842 2.434304 1.405915 0.000000 30 C 2.423064 2.797129 2.416422 1.387776 0.000000 31 C 3.726373 2.457302 1.432796 2.458799 3.726251 32 H 12.536557 13.790841 14.020672 13.024027 11.692858 33 H 9.514187 10.867733 11.434436 10.747336 9.378154 34 H 9.033194 10.318161 10.700697 9.871155 8.522473 35 H 11.304360 12.339627 12.260124 11.121214 9.967535 36 H 6.271160 7.347235 7.339351 6.243758 4.940550 37 H 2.888626 4.224995 5.278701 5.317531 4.327480 38 H 1.083841 2.130921 3.390912 3.881551 3.413562 39 H 2.149185 1.083939 2.161503 3.416393 3.881060 40 H 3.881958 3.416138 2.162027 1.084126 2.149109 41 H 3.402215 3.880291 3.400709 2.146141 1.083201 42 H 8.303194 9.456038 9.569472 8.548523 7.259058 43 H 7.674950 8.927181 9.288912 8.478272 7.151412 31 32 33 34 35 31 C 0.000000 32 H 15.383462 0.000000 33 H 12.854824 4.172122 0.000000 34 H 12.090491 5.300902 3.923034 0.000000 35 H 13.473888 6.237896 7.399376 4.269382 0.000000 36 H 8.660146 6.851447 5.457013 4.524117 5.862887 37 H 6.613216 10.725190 7.217129 7.074352 10.206506 38 H 4.586292 12.530302 9.239986 8.945699 11.577045 39 H 2.679969 14.669054 11.578933 11.128800 13.305351 40 H 2.681366 13.371440 11.379402 10.386550 11.243346 41 H 4.602077 10.956625 8.960828 7.974148 9.108328 42 H 10.895396 4.603956 3.842261 4.549807 6.150009 43 H 10.665915 5.145464 2.773923 4.544950 7.263673 36 37 38 39 40 36 H 0.000000 37 H 5.548933 0.000000 38 H 6.625685 2.214926 0.000000 39 H 8.347165 4.664192 2.451738 0.000000 40 H 6.567030 6.342599 4.965634 4.311600 0.000000 41 H 4.134669 4.814871 4.308563 4.964228 2.477322 42 H 2.688724 7.065811 8.475863 10.387032 8.886747 43 H 3.309914 6.004409 7.638378 9.747300 9.010880 41 42 43 41 H 0.000000 42 H 6.525067 0.000000 43 H 6.645947 1.781521 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099803 0.0578087 0.0546192 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7350652945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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. ------------------------------------------------------------------------------ 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= 43. 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= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2563 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2927 230. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -1754.75233856 A.U. after 20 cycles NFock= 20 Conv=0.82D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30878740D-01 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=F 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= 1.48D-12 3.33D-08 XBig12= 1.65D+03 1.47D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.91D+01 5.26D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.04D-01 2.66D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 9.30D-03 5.20D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 9.88D-05 3.46D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 4.31D-07 2.85D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.55D-09 1.74D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.49D-11 9.84D-07. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 6.84D-14 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 168.8121 Anisotropy = 360.0235 XX= 380.1791 YX= -25.4924 ZX= 108.5599 XY= 20.9177 YY= 63.9902 ZY= -71.9503 XZ= 87.8273 YZ= -29.7898 ZZ= 62.2670 Eigenvalues: -1.5653 99.1739 408.8278 2 F Isotropic = 294.6772 Anisotropy = 58.1043 XX= 330.7558 YX= 6.3629 ZX= -0.0347 XY= 9.1145 YY= 250.9350 ZY= 20.0437 XZ= -18.0017 YZ= 43.0972 ZZ= 302.3408 Eigenvalues: 234.6959 315.9223 333.4134 3 F Isotropic = 296.3218 Anisotropy = 96.9951 XX= 318.8693 YX= -28.8829 ZX= -23.2826 XY= 24.5830 YY= 270.5987 ZY= 27.2008 XZ= -55.0236 YZ= 63.9850 ZZ= 299.4975 Eigenvalues: 231.2738 296.7064 360.9853 4 O Isotropic = 264.3155 Anisotropy = 72.0399 XX= 303.9097 YX= 22.6424 ZX= 20.3308 XY= 4.5665 YY= 242.4751 ZY= -10.3520 XZ= 23.0285 YZ= -15.7304 ZZ= 246.5617 Eigenvalues: 223.7131 256.8913 312.3421 5 H Isotropic = 29.3743 Anisotropy = 14.3396 XX= 35.4046 YX= 7.4794 ZX= 1.9651 XY= 4.5996 YY= 27.6657 ZY= -1.2582 XZ= 3.3930 YZ= -1.2577 ZZ= 25.0527 Eigenvalues: 22.2125 26.9764 38.9340 6 N Isotropic = 4.6832 Anisotropy = 336.3696 XX= 209.5921 YX= 1.8334 ZX= 76.5258 XY= 5.1041 YY= -108.4394 ZY= 36.6158 XZ= 76.9098 YZ= 61.2380 ZZ= -87.1030 Eigenvalues: -154.1434 -60.7366 228.9296 7 N Isotropic = -38.4694 Anisotropy = 289.1840 XX= 133.3043 YX= -6.2922 ZX= 85.2081 XY= -11.3462 YY= -99.1372 ZY= 80.8924 XZ= 73.1836 YZ= 59.3716 ZZ= -149.5754 Eigenvalues: -213.3378 -56.3903 154.3199 8 N Isotropic = 45.1855 Anisotropy = 132.5740 XX= 121.4452 YX= 7.1516 ZX= 47.7893 XY= 4.2412 YY= 61.0442 ZY= -9.7978 XZ= 45.5761 YZ= -19.7370 ZZ= -46.9330 Eigenvalues: -61.0350 63.0233 133.5681 9 N Isotropic = -97.1207 Anisotropy = 470.5538 XX= 178.0900 YX= 2.3979 ZX= 153.9291 XY= 1.8458 YY= -74.1152 ZY= 25.7780 XZ= 151.1242 YZ= 50.9067 ZZ= -395.3370 Eigenvalues: -437.0938 -70.8502 216.5818 10 N Isotropic = -3.2238 Anisotropy = 368.3018 XX= -114.1118 YX= -31.1926 ZX= -84.4671 XY= -31.4310 YY= -74.0380 ZY= 109.7579 XZ= -84.4642 YZ= 109.8407 ZZ= 178.4785 Eigenvalues: -136.8822 -115.0999 242.3108 11 C Isotropic = 46.6552 Anisotropy = 109.3080 XX= 113.3618 YX= -8.3993 ZX= 26.6219 XY= -6.1771 YY= 24.7857 ZY= 35.8886 XZ= 27.1481 YZ= 40.4581 ZZ= 1.8181 Eigenvalues: -31.2486 51.6870 119.5272 12 C Isotropic = 51.1962 Anisotropy = 111.5597 XX= 119.7455 YX= -0.0676 ZX= 25.0702 XY= 0.3651 YY= -11.4877 ZY= 15.2701 XZ= 17.2204 YZ= 27.2239 ZZ= 45.3308 Eigenvalues: -18.8750 46.8943 125.5693 13 C Isotropic = 134.7851 Anisotropy = 31.5581 XX= 139.8136 YX= -0.6433 ZX= -15.8458 XY= 1.6472 YY= 121.6206 ZY= 6.4387 XZ= -11.3761 YZ= 7.9085 ZZ= 142.9212 Eigenvalues: 118.1509 130.3806 155.8239 14 C Isotropic = 100.5737 Anisotropy = 14.3197 XX= 97.9473 YX= 0.6921 ZX= 4.5787 XY= -7.8966 YY= 102.8145 ZY= 0.6461 XZ= 8.8484 YZ= 14.9991 ZZ= 100.9592 Eigenvalues: 88.2557 103.3452 110.1201 15 C Isotropic = 78.2104 Anisotropy = 109.3840 XX= 100.6302 YX= 29.5259 ZX= -55.0153 XY= 24.6967 YY= 51.8216 ZY= 23.1402 XZ= -60.0629 YZ= 4.6953 ZZ= 82.1793 Eigenvalues: 12.4476 71.0504 151.1330 16 C Isotropic = 88.9938 Anisotropy = 126.1206 XX= 136.8344 YX= -27.6181 ZX= -44.3632 XY= -7.6187 YY= 18.3578 ZY= -4.1911 XZ= -48.4974 YZ= -8.5270 ZZ= 111.7892 Eigenvalues: 13.7364 80.1708 173.0742 17 C Isotropic = 35.5060 Anisotropy = 75.5841 XX= 50.2130 YX= -23.7798 ZX= -40.1227 XY= -38.4663 YY= 21.1218 ZY= -40.6140 XZ= -44.8528 YZ= -29.2315 ZZ= 35.1831 Eigenvalues: -37.6552 58.2777 85.8954 18 C Isotropic = 73.2119 Anisotropy = 116.7076 XX= 86.3574 YX= 31.1268 ZX= -66.6383 XY= 24.5048 YY= 38.2226 ZY= 17.9649 XZ= -52.0888 YZ= 8.8441 ZZ= 95.0557 Eigenvalues: 4.7406 63.8781 151.0170 19 C Isotropic = -27.0072 Anisotropy = 228.9311 XX= -46.3115 YX= -7.2000 ZX= -164.6245 XY= 15.2619 YY= 0.7212 ZY= 6.2849 XZ= -168.1668 YZ= 0.9030 ZZ= -35.4313 Eigenvalues: -207.4958 0.8606 125.6136 20 C Isotropic = 38.2410 Anisotropy = 57.8119 XX= 58.0366 YX= -29.6780 ZX= -20.2778 XY= -36.0108 YY= 2.8731 ZY= -28.4563 XZ= -20.8970 YZ= -38.8392 ZZ= 53.8134 Eigenvalues: -30.6615 68.6023 76.7823 21 C Isotropic = 27.3402 Anisotropy = 171.2102 XX= 123.0816 YX= 0.4522 ZX= 53.6166 XY= -10.7111 YY= -50.6536 ZY= 11.1254 XZ= 44.8630 YZ= 7.2095 ZZ= 9.5925 Eigenvalues: -53.0997 -6.3601 141.4803 22 C Isotropic = 29.3317 Anisotropy = 93.4871 XX= 85.1034 YX= 0.2981 ZX= 24.3433 XY= 6.2104 YY= -8.5570 ZY= -19.6060 XZ= 21.4942 YZ= -7.6222 ZZ= 11.4486 Eigenvalues: -17.3499 13.6885 91.6564 23 C Isotropic = 46.4788 Anisotropy = 152.4146 XX= 139.9143 YX= -26.1789 ZX= 31.3610 XY= -6.2161 YY= -42.5084 ZY= 38.9237 XZ= 26.1049 YZ= 18.3025 ZZ= 42.0307 Eigenvalues: -54.3020 45.6499 148.0885 24 C Isotropic = 33.0093 Anisotropy = 107.7299 XX= 97.0057 YX= 5.1903 ZX= 29.8927 XY= -0.8221 YY= 15.1517 ZY= 13.2470 XZ= 30.6864 YZ= -14.4810 ZZ= -13.1295 Eigenvalues: -20.9462 15.1449 104.8293 25 C Isotropic = 60.6629 Anisotropy = 168.6455 XX= 161.1355 YX= 16.6748 ZX= 44.4988 XY= 15.5855 YY= 30.1959 ZY= -18.3048 XZ= 44.7092 YZ= -13.8239 ZZ= -9.3427 Eigenvalues: -27.0040 35.8995 173.0932 26 C Isotropic = 68.6682 Anisotropy = 166.5275 XX= 171.5510 YX= 18.5957 ZX= 27.3619 XY= 17.6793 YY= -20.5801 ZY= -1.8975 XZ= 30.0396 YZ= -3.7563 ZZ= 55.0337 Eigenvalues: -22.6864 49.0044 179.6865 27 C Isotropic = 62.0005 Anisotropy = 173.2891 XX= 168.2161 YX= 2.8841 ZX= 38.0428 XY= 5.8495 YY= 12.5267 ZY= 33.2340 XZ= 37.1629 YZ= 46.7995 ZZ= 5.2587 Eigenvalues: -34.4821 42.9570 177.5266 28 C Isotropic = 81.1272 Anisotropy = 133.7540 XX= 159.5614 YX= 13.9219 ZX= 40.0758 XY= 14.2210 YY= 71.9754 ZY= -25.8788 XZ= 40.1307 YZ= -26.7226 ZZ= 11.8447 Eigenvalues: -8.7620 81.8470 170.2965 29 C Isotropic = 61.5652 Anisotropy = 173.7515 XX= 168.2653 YX= 21.0606 ZX= 30.9328 XY= 17.5972 YY= -31.5076 ZY= -1.8989 XZ= 32.2815 YZ= -15.6721 ZZ= 47.9379 Eigenvalues: -35.1230 42.4191 177.3995 30 C Isotropic = 67.8064 Anisotropy = 170.3671 XX= 172.2771 YX= 6.4894 ZX= 35.9117 XY= 5.6959 YY= 10.7873 ZY= 35.0593 XZ= 35.3353 YZ= 37.4690 ZZ= 20.3548 Eigenvalues: -22.9642 44.9989 181.3844 31 C Isotropic = 79.5026 Anisotropy = 310.9592 XX= -12.0456 YX= -26.3233 ZX= -70.9215 XY= -26.3610 YY= 17.7773 ZY= 93.4406 XZ= -70.8076 YZ= 93.3595 ZZ= 232.7761 Eigenvalues: -31.1721 -17.1289 286.8087 32 H Isotropic = 24.0859 Anisotropy = 4.1622 XX= 22.4957 YX= -0.4745 ZX= -2.1978 XY= -0.3699 YY= 24.3960 ZY= 0.5469 XZ= -2.3474 YZ= 0.7514 ZZ= 25.3659 Eigenvalues: 21.2420 24.1550 26.8607 33 H Isotropic = 23.1623 Anisotropy = 7.4639 XX= 21.7618 YX= -3.0271 ZX= -2.5713 XY= -2.2743 YY= 24.8457 ZY= 2.6449 XZ= -2.3831 YZ= 1.4314 ZZ= 22.8794 Eigenvalues: 19.5861 21.7626 28.1383 34 H Isotropic = 25.5310 Anisotropy = 9.3027 XX= 26.3941 YX= -0.6298 ZX= 4.5099 XY= -0.0963 YY= 23.1864 ZY= -1.0761 XZ= 5.3239 YZ= -0.8121 ZZ= 27.0125 Eigenvalues: 21.6744 23.1858 31.7328 35 H Isotropic = 24.0178 Anisotropy = 4.8767 XX= 22.1895 YX= -0.9681 ZX= 1.5043 XY= 0.7085 YY= 27.2351 ZY= 0.7473 XZ= 1.5477 YZ= -1.3847 ZZ= 22.6289 Eigenvalues: 20.8656 23.9190 27.2690 36 H Isotropic = 22.7873 Anisotropy = 12.6975 XX= 17.9636 YX= -0.1032 ZX= -4.3607 XY= 0.0915 YY= 19.8735 ZY= -2.0677 XZ= -1.5246 YZ= 0.2061 ZZ= 30.5247 Eigenvalues: 17.2912 19.8183 31.2523 37 H Isotropic = 22.6154 Anisotropy = 9.4959 XX= 18.5070 YX= -1.3465 ZX= -1.7437 XY= -0.6205 YY= 21.1251 ZY= 1.8054 XZ= -2.3650 YZ= 0.9906 ZZ= 28.2139 Eigenvalues: 17.9315 20.9686 28.9460 38 H Isotropic = 23.5241 Anisotropy = 8.5987 XX= 18.5678 YX= -0.3561 ZX= -2.2554 XY= -0.2817 YY= 23.2623 ZY= 0.0880 XZ= -2.4337 YZ= -0.2060 ZZ= 28.7423 Eigenvalues: 18.0334 23.2824 29.2566 39 H Isotropic = 23.7374 Anisotropy = 6.3605 XX= 20.2283 YX= -1.0494 ZX= -1.3594 XY= -0.8862 YY= 26.2978 ZY= 1.6595 XZ= -1.3163 YZ= 2.3753 ZZ= 24.6862 Eigenvalues: 19.8296 23.4049 27.9778 40 H Isotropic = 23.7386 Anisotropy = 6.8274 XX= 20.1724 YX= 0.0947 ZX= -1.8916 XY= -0.0839 YY= 23.4252 ZY= -0.7662 XZ= -1.6927 YZ= -1.5502 ZZ= 27.6183 Eigenvalues: 19.7455 23.1802 28.2902 41 H Isotropic = 23.0100 Anisotropy = 8.5925 XX= 17.5376 YX= -1.2657 ZX= -2.8651 XY= -1.1982 YY= 25.1342 ZY= 2.6675 XZ= -2.3198 YZ= 1.7319 ZZ= 26.3582 Eigenvalues: 16.7840 23.5076 28.7383 42 H Isotropic = 26.3897 Anisotropy = 5.6805 XX= 25.4549 YX= 1.9010 ZX= -0.3035 XY= 0.9027 YY= 29.2887 ZY= 1.0544 XZ= -1.1121 YZ= 2.6296 ZZ= 24.4254 Eigenvalues: 23.2033 25.7890 30.1766 43 H Isotropic = 27.1737 Anisotropy = 4.8198 XX= 27.8919 YX= -1.9670 ZX= 1.3059 XY= -1.0730 YY= 24.3818 ZY= -0.6088 XZ= 1.0234 YZ= -1.4515 ZZ= 29.2472 Eigenvalues: 23.7533 27.3808 30.3868 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 -- -88.95727 -24.70484 -24.70048 -19.19134 -14.43066 Alpha occ. eigenvalues -- -14.37327 -14.36523 -14.34928 -14.33321 -10.30101 Alpha occ. eigenvalues -- -10.28937 -10.27206 -10.27085 -10.26766 -10.26359 Alpha occ. eigenvalues -- -10.25892 -10.25542 -10.25280 -10.24731 -10.24522 Alpha occ. eigenvalues -- -10.23949 -10.23438 -10.22454 -10.22358 -10.22282 Alpha occ. eigenvalues -- -10.21954 -10.21503 -10.20273 -10.19472 -10.16780 Alpha occ. eigenvalues -- -8.01719 -5.98073 -5.97708 -5.97518 -1.21422 Alpha occ. eigenvalues -- -1.20310 -1.08454 -1.06918 -1.00126 -0.92020 Alpha occ. eigenvalues -- -0.91222 -0.88779 -0.86770 -0.85115 -0.84032 Alpha occ. eigenvalues -- -0.83718 -0.80757 -0.77550 -0.77440 -0.74778 Alpha occ. eigenvalues -- -0.73755 -0.72142 -0.67315 -0.66319 -0.63602 Alpha occ. eigenvalues -- -0.63357 -0.61741 -0.60791 -0.60479 -0.59558 Alpha occ. eigenvalues -- -0.58122 -0.56947 -0.55001 -0.54725 -0.53220 Alpha occ. eigenvalues -- -0.52319 -0.51502 -0.50469 -0.49582 -0.49297 Alpha occ. eigenvalues -- -0.48025 -0.47151 -0.46278 -0.46103 -0.45511 Alpha occ. eigenvalues -- -0.45297 -0.44593 -0.44249 -0.43615 -0.43369 Alpha occ. eigenvalues -- -0.42802 -0.42416 -0.41944 -0.41517 -0.41120 Alpha occ. eigenvalues -- -0.40860 -0.39096 -0.38552 -0.37603 -0.37414 Alpha occ. eigenvalues -- -0.37364 -0.36560 -0.35935 -0.34633 -0.34334 Alpha occ. eigenvalues -- -0.33694 -0.32550 -0.32364 -0.31581 -0.31073 Alpha occ. eigenvalues -- -0.29589 -0.28693 -0.27945 -0.27282 -0.26004 Alpha occ. eigenvalues -- -0.25463 -0.23391 -0.18815 Alpha virt. eigenvalues -- -0.15727 -0.07742 -0.02865 -0.01954 -0.00387 Alpha virt. eigenvalues -- -0.00063 0.00222 0.01134 0.02337 0.02954 Alpha virt. eigenvalues -- 0.04511 0.05792 0.07830 0.09348 0.09574 Alpha virt. eigenvalues -- 0.10164 0.11260 0.12111 0.12974 0.13194 Alpha virt. eigenvalues -- 0.14140 0.14544 0.14774 0.15741 0.16119 Alpha virt. eigenvalues -- 0.16719 0.16751 0.16864 0.17785 0.18181 Alpha virt. eigenvalues -- 0.19268 0.19697 0.19930 0.20901 0.21438 Alpha virt. eigenvalues -- 0.22464 0.23154 0.24041 0.24715 0.25653 Alpha virt. eigenvalues -- 0.26519 0.28032 0.28727 0.29364 0.29855 Alpha virt. eigenvalues -- 0.31457 0.31824 0.33508 0.33783 0.34398 Alpha virt. eigenvalues -- 0.35480 0.36418 0.37710 0.38951 0.39206 Alpha virt. eigenvalues -- 0.40262 0.41754 0.43380 0.44100 0.46062 Alpha virt. eigenvalues -- 0.46662 0.47455 0.48061 0.48446 0.49025 Alpha virt. eigenvalues -- 0.49436 0.50419 0.51070 0.52324 0.52619 Alpha virt. eigenvalues -- 0.52972 0.53192 0.53606 0.53853 0.54388 Alpha virt. eigenvalues -- 0.54891 0.55123 0.55961 0.56656 0.56776 Alpha virt. eigenvalues -- 0.57328 0.57760 0.58301 0.58535 0.58978 Alpha virt. eigenvalues -- 0.59231 0.60155 0.60429 0.60970 0.61127 Alpha virt. eigenvalues -- 0.62743 0.62858 0.63642 0.64190 0.64557 Alpha virt. eigenvalues -- 0.64918 0.65106 0.65427 0.65804 0.66551 Alpha virt. eigenvalues -- 0.68595 0.69019 0.69180 0.70109 0.70862 Alpha virt. eigenvalues -- 0.71065 0.71684 0.72680 0.73660 0.74720 Alpha virt. eigenvalues -- 0.74807 0.75917 0.76198 0.76446 0.77137 Alpha virt. eigenvalues -- 0.77822 0.78048 0.78370 0.78873 0.79217 Alpha virt. eigenvalues -- 0.80633 0.81018 0.81808 0.81995 0.82225 Alpha virt. eigenvalues -- 0.82554 0.83330 0.84505 0.84725 0.85262 Alpha virt. eigenvalues -- 0.85620 0.86462 0.86562 0.87368 0.87667 Alpha virt. eigenvalues -- 0.88597 0.88916 0.89239 0.90246 0.91211 Alpha virt. eigenvalues -- 0.91539 0.92673 0.93294 0.93724 0.95063 Alpha virt. eigenvalues -- 0.96041 0.96726 0.97671 0.98231 0.99615 Alpha virt. eigenvalues -- 1.00306 1.01503 1.02866 1.04366 1.05132 Alpha virt. eigenvalues -- 1.06744 1.08324 1.10114 1.10471 1.11640 Alpha virt. eigenvalues -- 1.12173 1.13923 1.15014 1.15318 1.17332 Alpha virt. eigenvalues -- 1.18303 1.19284 1.21252 1.21463 1.21837 Alpha virt. eigenvalues -- 1.22654 1.23802 1.24459 1.24535 1.26536 Alpha virt. eigenvalues -- 1.26916 1.28724 1.29498 1.30058 1.30710 Alpha virt. eigenvalues -- 1.31057 1.31880 1.34113 1.34621 1.34900 Alpha virt. eigenvalues -- 1.35958 1.36418 1.36894 1.37229 1.37424 Alpha virt. eigenvalues -- 1.39025 1.39380 1.40161 1.41202 1.41735 Alpha virt. eigenvalues -- 1.43014 1.43391 1.44734 1.45476 1.46367 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48426 1.48887 1.49987 Alpha virt. eigenvalues -- 1.50345 1.51752 1.52065 1.53670 1.53965 Alpha virt. eigenvalues -- 1.56339 1.57652 1.60733 1.62057 1.63509 Alpha virt. eigenvalues -- 1.65041 1.65752 1.67623 1.69419 1.70881 Alpha virt. eigenvalues -- 1.72010 1.73596 1.74228 1.75696 1.76026 Alpha virt. eigenvalues -- 1.76756 1.77505 1.78434 1.79064 1.79826 Alpha virt. eigenvalues -- 1.80571 1.81021 1.82111 1.82571 1.83611 Alpha virt. eigenvalues -- 1.84326 1.85610 1.86620 1.87112 1.87721 Alpha virt. eigenvalues -- 1.88236 1.90356 1.90527 1.91150 1.91396 Alpha virt. eigenvalues -- 1.91852 1.92724 1.93376 1.94113 1.94704 Alpha virt. eigenvalues -- 1.95501 1.95663 1.96100 1.96969 1.98330 Alpha virt. eigenvalues -- 1.99143 2.00373 2.01547 2.01552 2.02355 Alpha virt. eigenvalues -- 2.03701 2.04381 2.05416 2.05448 2.05871 Alpha virt. eigenvalues -- 2.07438 2.08317 2.08767 2.09657 2.10366 Alpha virt. eigenvalues -- 2.11062 2.12068 2.13310 2.14634 2.15810 Alpha virt. eigenvalues -- 2.17889 2.18956 2.20691 2.21546 2.23268 Alpha virt. eigenvalues -- 2.23527 2.24963 2.25631 2.26763 2.26927 Alpha virt. eigenvalues -- 2.27463 2.28587 2.29299 2.29881 2.30165 Alpha virt. eigenvalues -- 2.30823 2.31557 2.33325 2.34236 2.35716 Alpha virt. eigenvalues -- 2.36513 2.37606 2.38527 2.39061 2.39416 Alpha virt. eigenvalues -- 2.41017 2.42219 2.42453 2.43312 2.44069 Alpha virt. eigenvalues -- 2.46153 2.46454 2.46937 2.48097 2.48360 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-0.000000 -0.000001 -0.000026 0.000000 0.513513 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006355 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006493 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000590 43 H -0.000000 0.000006 0.001301 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028076 0.000023 -0.000000 -0.000000 0.000098 -0.000023 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.014601 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002976 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004532 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027493 9 N 0.004229 -0.000003 0.000001 -0.000003 0.016509 0.000004 10 N 0.000000 -0.000001 0.000556 0.000547 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000021 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004147 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363332 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027471 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007212 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001586 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000821 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000300 0.000085 23 C 0.356206 0.004841 0.000006 0.000001 0.000546 0.000000 24 C -0.005978 -0.012040 -0.000182 -0.000175 -0.012764 -0.000000 25 C -0.005863 -0.035505 0.002959 0.003150 -0.040630 -0.000000 26 C 0.002534 0.367837 -0.029420 0.000540 0.004896 0.000000 27 C 0.000100 -0.032345 0.374763 0.004326 0.000485 -0.000000 28 C 0.000000 0.003611 -0.040711 -0.041566 0.003814 0.000000 29 C 0.000002 0.000551 0.004230 0.375414 -0.036014 0.000000 30 C -0.000208 0.004840 0.000615 -0.029810 0.372593 0.000000 31 C 0.000000 -0.000219 -0.006355 -0.006493 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000590 37 H 0.470995 0.002281 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002281 0.571779 -0.004964 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004964 0.558499 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560258 -0.004932 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004932 0.560397 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527552 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020323 43 1 S 0.001152 2 F -0.000000 3 F 0.000152 4 O -0.001439 5 H -0.000270 6 N 0.000114 7 N 0.002607 8 N -0.035467 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001112 13 C 0.378472 14 C -0.037278 15 C 0.005468 16 C -0.000004 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002661 22 C 0.001287 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001301 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020323 43 H 0.540989 Mulliken charges: 1 1 S 0.397993 2 F -0.311090 3 F -0.324862 4 O -0.568062 5 H 0.345157 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526679 11 C 0.211737 12 C 0.291777 13 C -0.026114 14 C 0.183848 15 C 0.029949 16 C -0.207248 17 C 0.343224 18 C -0.193804 19 C -0.212902 20 C 0.274900 21 C -0.055101 22 C 0.088033 23 C -0.292233 24 C 0.291077 25 C 0.097543 26 C -0.128208 27 C -0.089289 28 C 0.098989 29 C -0.083482 30 C -0.111248 31 C 0.261931 32 H 0.132743 33 H 0.159177 34 H 0.118435 35 H 0.103537 36 H 0.179767 37 H 0.201570 38 H 0.129438 39 H 0.140130 40 H 0.138868 41 H 0.135590 42 H 0.164329 43 H 0.167168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.397993 2 F -0.311090 3 F -0.324862 4 O -0.222905 6 N -0.503199 7 N -0.296116 8 N -0.268796 9 N -0.488476 10 N -0.526679 11 C 0.344480 12 C 0.450954 13 C 0.305383 14 C 0.183848 15 C 0.029949 16 C -0.088813 17 C 0.343224 18 C -0.090267 19 C -0.212902 20 C 0.274900 21 C 0.124666 22 C 0.088033 23 C -0.090663 24 C 0.291077 25 C 0.097543 26 C 0.001230 27 C 0.050841 28 C 0.098989 29 C 0.055385 30 C 0.024342 31 C 0.261931 Electronic spatial extent (au): = 102073.1333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4121 Y= -10.7522 Z= 8.5716 Tot= 13.7569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6532 YY= -339.6932 ZZ= -156.4797 XY= -9.9147 XZ= 42.0843 YZ= -26.6343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.9555 YY= -113.0845 ZZ= 70.1290 XY= -9.9147 XZ= 42.0843 YZ= -26.6343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1099 YYY= -5968.8500 ZZZ= -4932.9377 XYY= -562.2779 XXY= -1404.9604 XXZ= -1142.6416 XZZ= 109.2212 YZZ= -2165.3266 YYZ= -2020.2983 XYZ= 212.7410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7915.6075 YYYY= -84813.8890 ZZZZ= -108989.1699 XXXY= -8384.0486 XXXZ= -5441.6126 YYYX= -10685.3073 YYYZ= -38278.2246 ZZZX= -570.0701 ZZZY= -50427.4726 XXYY= -12489.8044 XXZZ= -12318.8048 YYZZ= -34941.4499 XXYZ= -8962.1677 YYXZ= -920.9184 ZZXY= 257.0877 N-N= 2.787735065295D+03 E-N=-9.681070886916D+03 KE= 1.741312657859D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\isavuconazole_2113413_B3LYP_dmso_NMR\\0,1\S,0,2.176298,5 .334368,7.729568\F,0,-0.349786,7.449403,1.365927\F,0,2.901618,10.17329 5,4.808844\O,0,2.669685,5.922741,5.014148\H,0,1.721496,5.726665,4.9691 35\N,0,5.256991,6.049663,1.668705\N,0,4.960354,8.13007,2.528972\N,0,4. 756518,7.180311,3.486406\N,0,1.852908,7.721156,8.754183\N,0,-0.049985, 9.150996,15.99995\C,0,5.256462,7.39929,1.465196\C,0,4.935151,5.952412, 2.949948\C,0,4.376193,7.547715,4.836379\C,0,2.857181,7.325631,5.113867 \C,0,1.976883,8.111163,4.077228\C,0,1.169229,7.414524,3.167991\C,0,0.4 28874,8.137378,2.239876\C,0,0.422663,9.535481,2.218497\C,0,1.248274,10 .224511,3.097479\C,0,2.010155,9.506375,3.983167\C,0,2.501249,7.840641, 6.461758\C,0,2.169018,7.11806,7.591983\C,0,1.760546,5.492964,9.363193\ C,0,1.630231,6.843277,9.744623\C,0,1.271779,7.317591,11.095078\C,0,1.0 90592,6.424433,12.164779\C,0,0.750781,6.891156,13.427981\C,0,0.586604, 8.270073,13.641677\C,0,0.767309,9.172511,12.578875\C,0,1.106612,8.6956 15,11.320556\C,0,0.235452,8.755925,14.94304\H,0,5.486258,7.854725,0.51 1554\H,0,4.821569,5.043916,3.522225\H,0,1.136967,6.333009,3.132167\H,0 ,-0.266159,10.037416,1.539614\H,0,2.500489,8.917597,6.585911\H,0,1.622 587,4.614351,9.977373\H,0,1.216446,5.357152,12.024125\H,0,0.61352,6.19 5468,14.247799\H,0,0.640956,10.236428,12.74454\H,0,1.246399,9.386204,1 0.497835\H,0,4.628042,8.596234,4.973621\H,0,4.940594,6.938104,5.545226 \\Version=ES64L-G16RevA.03\HF=-1754.7523386\RMSD=8.177e-09\Dipole=0.16 21211,-4.2302322,3.3723371\Quadrupole=31.9363527,-84.0755736,52.139221 ,-7.3713371,31.2886214,-19.8019476\PG=C01 [X(C21H13F2N5O1S1)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 25 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 27.7 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:46:38 2023.