Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_chloroform_NMR.com Output=isavuconazole_2113413_wB97XD_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2556.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= 2558. 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 ------------------------------------------------------------------- # wB97XD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ------------------------------------------------------------------- 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=7,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_wB97XD_chloroform_NMR ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.69531 5.25732 7.29469 F -1.10084 8.02267 3.89108 F 3.91276 9.70838 3.99743 O 3.1149 5.64013 4.84802 H 3.29527 5.41961 3.91254 N 5.25053 7.45392 0.93255 N 4.38384 6.03107 2.44832 N 4.97203 7.0815 3.06941 N 2.05659 7.51032 8.46926 N -0.5046 9.39628 15.39188 C 4.57471 6.3042 1.16992 C 5.47769 7.91654 2.15027 C 4.95454 7.17264 4.5193 C 3.55213 6.9301 5.04656 C 2.44055 8.03317 4.94078 C 1.07986 7.56138 4.59807 C 0.13362 8.43882 4.21434 C 0.37406 9.85862 4.38169 C 1.66249 10.25797 4.34143 C 2.67907 9.39945 4.45213 C 3.09885 7.55278 6.29859 C 2.31846 6.88348 7.35922 C 1.04159 5.47694 8.86462 C 1.33257 6.72591 9.33896 C 0.93917 7.28275 10.64794 C 0.40305 6.47069 11.65501 C 0.02789 7.00935 12.87514 C 0.19122 8.37981 13.10759 C 0.73244 9.20052 12.11227 C 1.10209 8.65102 10.89466 C -0.19361 8.94225 14.37101 H 4.21358 5.64999 0.38991 H 5.98917 8.83148 2.4086 H 0.85059 6.5067 4.67471 H -0.45483 10.48859 4.69903 H 3.7383 8.3284 6.70734 H 0.47831 4.68688 9.33904 H 0.28517 5.4045 11.4962 H -0.38503 6.37363 13.64997 H 0.85953 10.26155 12.29471 H 1.5218 9.28015 10.11898 H 5.33863 8.14861 4.80271 H 5.60155 6.39597 4.93512 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695309 5.257315 7.294691 2 9 0 -1.100839 8.022675 3.891075 3 9 0 3.912763 9.708378 3.997432 4 8 0 3.114902 5.640134 4.848023 5 1 0 3.295265 5.419607 3.912542 6 7 0 5.250529 7.453919 0.932545 7 7 0 4.383835 6.031067 2.448317 8 7 0 4.972034 7.081504 3.069411 9 7 0 2.056588 7.510315 8.469256 10 7 0 -0.504604 9.396275 15.391879 11 6 0 4.574713 6.304198 1.169915 12 6 0 5.477690 7.916539 2.150272 13 6 0 4.954535 7.172640 4.519301 14 6 0 3.552128 6.930098 5.046559 15 6 0 2.440549 8.033169 4.940784 16 6 0 1.079862 7.561377 4.598069 17 6 0 0.133622 8.438822 4.214335 18 6 0 0.374056 9.858620 4.381690 19 6 0 1.662488 10.257973 4.341434 20 6 0 2.679065 9.399449 4.452129 21 6 0 3.098854 7.552776 6.298592 22 6 0 2.318456 6.883479 7.359217 23 6 0 1.041593 5.476939 8.864620 24 6 0 1.332574 6.725914 9.338965 25 6 0 0.939174 7.282749 10.647936 26 6 0 0.403052 6.470691 11.655012 27 6 0 0.027891 7.009348 12.875142 28 6 0 0.191215 8.379806 13.107593 29 6 0 0.732437 9.200517 12.112273 30 6 0 1.102086 8.651019 10.894663 31 6 0 -0.193608 8.942246 14.371010 32 1 0 4.213583 5.649987 0.389908 33 1 0 5.989168 8.831477 2.408604 34 1 0 0.850594 6.506696 4.674711 35 1 0 -0.454830 10.488588 4.699025 36 1 0 3.738298 8.328401 6.707338 37 1 0 0.478311 4.686879 9.339039 38 1 0 0.285174 5.404500 11.496199 39 1 0 -0.385029 6.373630 13.649972 40 1 0 0.859531 10.261552 12.294713 41 1 0 1.521803 9.280145 10.118979 42 1 0 5.338631 8.148614 4.802710 43 1 0 5.601553 6.395973 4.935122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200987 0.000000 3 F 5.966656 5.290474 0.000000 4 O 2.854466 4.936064 4.232103 0.000000 5 H 3.745014 5.109027 4.333828 0.977900 0.000000 6 N 7.611935 7.029670 4.033080 4.814736 4.103884 7 N 5.595910 6.010799 4.017995 2.742555 1.924272 8 N 5.649565 6.200058 2.980561 2.947872 2.506856 9 N 2.566347 5.584944 5.317337 4.210812 5.164206 10 N 9.356017 11.597878 12.224727 11.763601 12.729025 11 C 6.848344 6.524551 4.474536 4.012544 3.153013 12 C 6.916858 6.805785 3.011924 4.247664 3.755429 13 C 4.689756 6.146933 2.790628 2.416792 2.488867 14 C 3.361559 4.917212 2.991582 1.376441 1.906189 15 C 3.715054 3.693701 2.421498 2.487966 2.935733 16 C 3.599895 2.338395 3.604956 2.809811 3.156760 17 C 4.695684 1.342226 3.992584 4.137904 4.382091 18 C 5.603864 2.405559 3.562678 5.052260 5.334641 19 C 5.807700 3.582647 2.341822 4.867297 5.124421 20 C 5.119102 4.061768 1.350628 3.805146 4.063250 21 C 2.869023 4.863575 3.256441 2.400543 3.206590 22 C 1.742666 5.001735 4.671559 2.913130 3.869967 23 C 1.714718 5.983890 7.059618 4.523085 5.441085 24 C 2.543111 6.105947 6.639612 4.952189 5.916474 25 C 3.989784 7.096782 7.678223 6.408663 7.374822 26 C 4.706868 8.059098 9.024368 7.374216 8.331597 27 C 6.082050 9.111220 10.059360 8.708560 9.671153 28 C 6.767723 9.313493 9.930260 9.180100 10.146274 29 C 6.299608 8.505075 8.730581 8.433374 9.386104 30 C 4.982865 7.368714 7.522613 7.048313 8.000129 31 C 8.198842 10.559248 11.183039 10.608368 11.574142 32 H 7.360158 6.791973 5.438314 4.591512 3.647648 33 H 7.421974 7.288352 2.757678 4.939316 4.599978 34 H 3.023043 2.592367 4.481780 2.430650 2.781920 35 H 6.223086 2.674105 4.491863 6.022682 6.354238 36 H 3.735018 5.607321 3.046041 3.327530 4.058109 37 H 2.446598 6.580392 8.095905 5.294292 6.157840 38 H 4.434277 8.161727 9.376261 7.229186 8.159211 39 H 6.779643 9.923094 11.079851 9.500623 10.453338 40 H 7.123281 8.914973 8.858504 9.049718 9.981885 41 H 4.918320 6.873592 6.585849 6.600805 7.521222 42 H 5.276682 6.504899 2.261512 3.352536 3.523524 43 H 4.703493 6.975547 3.834488 2.600445 2.705166 6 7 8 9 10 6 N 0.000000 7 N 2.252383 0.000000 8 N 2.186881 1.354678 0.000000 9 N 8.185747 6.622383 6.151588 0.000000 10 N 15.683324 14.239286 13.681920 7.618350 0.000000 11 C 1.354596 1.321116 2.090491 7.815117 15.415079 12 C 1.322300 2.200081 1.340816 7.197119 14.605397 13 C 3.609924 2.432666 1.452857 4.910628 12.367688 14 C 4.481525 2.872430 2.438887 3.779966 11.382651 15 C 4.929249 3.741278 3.288787 3.587606 10.943371 16 C 5.553564 4.228418 4.209047 3.992830 11.062717 17 C 6.158159 5.194267 5.153969 4.760701 11.236616 18 C 6.438880 5.870811 5.529543 5.005362 11.054866 19 C 5.688346 5.371811 4.760367 4.974319 11.293854 20 C 4.773362 4.274050 3.541537 4.482590 11.393590 21 C 5.782209 4.334904 3.762780 2.408299 9.953455 22 C 7.086929 5.395307 5.048081 1.301416 8.877357 23 C 9.194640 7.255797 7.183832 2.306761 7.768979 24 C 9.303132 7.567961 7.258059 1.376908 6.866136 25 C 10.630423 8.981434 8.587112 2.459074 5.390407 26 C 11.808305 10.040076 9.744805 3.736849 4.831879 27 C 13.042209 11.342397 10.981900 4.876311 3.509264 28 C 13.216873 11.692511 11.194057 5.074426 2.595253 29 C 12.184009 10.806025 10.209689 4.228680 3.510613 30 C 10.857551 9.432645 8.869862 2.845150 4.833406 31 C 14.575530 13.098800 12.564727 6.476458 1.159756 32 H 2.150322 2.100299 3.131170 8.566756 16.166481 33 H 2.149885 3.228152 2.129233 7.344532 14.527681 34 H 5.853244 4.203195 4.460231 4.106123 11.182304 35 H 7.479753 6.953262 6.611711 5.421436 10.748616 36 H 6.033224 4.881979 4.038734 2.569391 9.724393 37 H 10.054835 8.033804 8.076881 3.349518 7.731844 38 H 11.850977 9.952677 9.787224 4.090813 5.633324 39 H 13.952042 12.179347 11.880551 5.838952 3.490691 40 H 12.500501 11.281367 10.589220 4.861725 3.493137 41 H 10.081124 8.808336 8.150738 2.477878 5.650070 42 H 3.933007 3.307387 2.068198 4.962136 12.158559 43 H 4.154888 2.792882 2.084976 5.128220 12.475205 11 12 13 14 15 11 C 0.000000 12 C 2.091916 0.000000 13 C 3.480926 2.537592 0.000000 14 C 4.057807 3.615153 1.517753 0.000000 15 C 4.665131 4.126110 2.690406 1.569574 0.000000 16 C 5.054377 5.045666 3.894921 2.590706 1.480375 17 C 5.792098 5.752582 4.993738 3.828189 2.452386 18 C 6.371415 5.898982 5.311705 4.372463 2.813406 19 C 5.845676 4.983901 4.515362 3.891361 2.431944 20 C 4.893566 3.915338 3.184486 2.685755 1.470508 21 C 5.480915 4.795805 2.598833 1.469956 1.583599 22 C 6.613148 6.179084 3.885569 2.621547 2.680581 23 C 8.507396 8.409107 6.088375 4.795002 4.887523 24 C 8.799016 8.383131 6.045439 4.836617 4.720225 25 C 10.198411 9.654538 7.327716 6.190906 5.948852 26 C 11.285731 10.871178 8.492768 7.334806 7.188434 27 C 12.577089 12.064251 9.701472 8.585641 8.356026 28 C 12.885316 12.174741 9.894707 8.853116 8.477997 29 C 11.953533 11.108892 8.921414 7.939129 7.463954 30 C 10.589496 9.805598 7.594222 6.569977 6.133669 31 C 14.281635 13.511556 11.255712 10.248154 9.833329 32 H 1.080193 3.135938 4.463112 4.874485 5.434490 33 H 3.149948 1.079563 2.877021 4.063645 4.431921 34 H 5.117974 5.456232 4.160525 2.759679 2.220106 35 H 7.433710 6.950279 6.347365 5.370227 3.804044 36 H 5.954833 4.895096 2.757267 2.179013 2.211793 37 H 9.280669 9.332892 7.031747 5.736355 5.864527 38 H 11.217921 10.982664 8.579415 7.389066 7.384376 39 H 13.429657 12.999813 10.607474 9.477847 9.305263 40 H 12.378383 11.390178 9.314906 8.419287 7.845099 41 H 9.912733 9.000486 6.897943 5.947637 5.404882 42 H 4.145195 2.666200 1.086451 2.176198 2.903665 43 H 3.903794 3.175351 1.093047 2.120814 3.559830 16 17 18 19 20 16 C 0.000000 17 C 1.346303 0.000000 18 C 2.412946 1.449704 0.000000 19 C 2.770730 2.379684 1.349504 0.000000 20 C 2.440749 2.731049 2.351354 1.335195 0.000000 21 C 2.639731 3.731194 4.051661 3.634791 2.644967 22 C 3.101225 4.133143 4.636574 4.574333 3.861516 23 C 4.748663 5.587693 6.304078 6.610825 6.126784 24 C 4.820576 5.534742 5.941984 6.128589 5.730793 25 C 6.057914 6.586094 6.798552 7.010500 6.774634 26 C 7.172734 7.701286 8.023722 8.331753 8.101814 27 C 8.361897 8.778619 8.965317 9.276295 9.148139 28 C 8.594854 8.893640 8.852215 9.085026 9.063450 29 C 7.698750 7.957147 7.766817 7.897414 7.906120 30 C 6.390220 6.753498 6.663869 6.770610 6.674822 31 C 9.951829 10.174407 10.047313 10.284387 10.336609 32 H 5.584106 6.248994 6.956212 6.584541 5.737147 33 H 5.523423 6.140217 6.039667 4.948826 3.931332 34 H 1.082030 2.111659 3.398285 3.852574 3.429412 35 H 3.306665 2.186948 1.088399 2.159650 3.326932 36 H 3.479170 4.384170 4.366730 3.691847 2.712026 37 H 5.576863 6.360698 7.164711 7.577296 7.136773 38 H 7.271028 7.890223 8.394243 8.754648 8.444481 39 H 9.246275 9.672914 9.930882 10.292197 10.156011 40 H 8.159523 8.315155 7.938134 7.993710 8.096916 41 H 5.799131 6.123699 5.879493 5.861396 5.785039 42 H 4.303933 5.246191 5.267673 4.263355 2.959863 43 H 4.681609 5.881414 6.294675 5.548310 4.218422 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889206 2.423834 0.000000 24 C 3.612107 2.217249 1.367337 0.000000 25 C 4.863530 3.588524 2.540011 1.475884 0.000000 26 C 6.093397 4.721549 3.030110 2.508630 1.400381 27 C 7.278540 5.973940 4.411367 3.779825 2.421907 28 C 7.449888 6.309356 5.210816 4.270903 2.795155 29 C 6.489520 5.520477 4.950541 3.764978 2.421747 30 C 5.130018 4.135593 3.768225 2.485830 1.399849 31 C 8.828073 7.727498 6.622266 5.706386 4.230651 32 H 6.306804 7.326955 9.050536 9.462740 10.891042 33 H 5.012085 6.463543 8.798384 8.610875 9.787113 34 H 2.964110 3.082719 4.318821 4.694212 6.024078 35 H 4.879168 5.269207 6.686411 6.235509 6.900014 36 H 1.085153 2.128074 4.478495 3.909083 4.945381 37 H 4.932031 3.482941 1.080072 2.210753 2.943492 38 H 6.288641 4.841098 2.739092 2.738036 2.162195 39 H 8.220135 6.866031 5.073352 4.653928 3.404737 40 H 6.950216 6.156213 5.889924 4.632597 3.404627 41 H 4.479537 3.740983 4.033410 2.677373 2.146822 42 H 2.758494 4.154245 6.488567 6.216927 7.366927 43 H 3.075833 4.110064 6.089237 6.142221 7.427004 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408233 1.399594 0.000000 29 C 2.787388 2.424784 1.398982 0.000000 30 C 2.412594 2.787701 2.408382 1.386060 0.000000 31 C 3.720381 2.454135 1.435496 2.454823 3.721374 32 H 11.920414 13.238163 13.615097 12.733361 11.359467 33 H 11.057760 12.182175 12.177382 11.042219 9.794352 34 H 6.994726 8.256910 8.663534 7.911255 6.584009 35 H 8.078689 8.898709 8.693006 7.617413 6.647299 36 H 6.249354 7.317706 7.317630 6.245727 4.958567 37 H 2.924274 4.254499 5.284140 5.303615 4.303890 38 H 1.084380 2.131482 3.384947 3.871606 3.401335 39 H 2.147174 1.083975 2.156612 3.406543 3.871658 40 H 3.871462 3.406663 2.156012 1.084081 2.147741 41 H 3.391760 3.871011 3.393065 2.145381 1.083350 42 H 8.609844 9.729648 9.773455 8.703633 7.437245 43 H 8.496288 9.720383 9.999832 9.115111 7.800421 31 32 33 34 35 31 C 0.000000 32 H 15.024431 0.000000 33 H 13.466185 4.165299 0.000000 34 H 10.051889 5.513908 6.078223 0.000000 35 H 9.798301 7.985902 7.036843 4.190488 0.000000 36 H 8.635309 6.878206 4.878382 3.973539 5.126602 37 H 6.624225 9.745090 9.776409 5.020586 7.487343 38 H 4.583603 11.783139 11.263397 6.933054 8.520395 39 H 2.674757 14.053476 13.154458 9.060893 9.851761 40 H 2.675945 13.200022 11.229134 8.494908 7.711911 41 H 4.597453 10.727467 8.922362 6.146755 5.894346 42 H 11.080969 5.194390 2.573178 4.780665 6.249033 43 H 11.362367 4.810606 3.530612 4.759379 7.313345 36 37 38 39 40 36 H 0.000000 37 H 5.551040 0.000000 38 H 6.588357 2.281583 0.000000 39 H 8.308016 4.708994 2.455020 0.000000 40 H 6.575951 6.321259 4.955650 4.301348 0.000000 41 H 4.178272 4.774440 4.294952 4.954972 2.477011 42 H 2.494193 7.495639 8.824420 10.685733 8.980922 43 H 3.216636 6.968723 8.502625 10.572997 9.570426 41 42 43 41 H 0.000000 42 H 6.641630 0.000000 43 H 7.199665 1.777192 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): 0.3248754 0.0642520 0.0618850 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 2862.8921385932 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. Nuclear repulsion after empirical dispersion term = 2862.8580214994 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= 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-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= 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3214 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3248 3198. Error on total polarization charges = 0.00801 SCF Done: E(RwB97XD) = -1754.31005527 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0074 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 largest alpha MO coefficient is 0.10030515D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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= 1.48D-12 3.33D-08 XBig12= 6.03D+02 4.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 9.31D+00 9.70D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.54D-01 1.54D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 4.36D-03 4.07D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.83D-04 3.95D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 3.21D-06 4.19D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 6.27D-08 5.36D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.06D-09 9.00D-06. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 2.01D-11 1.24D-06. 1 vectors produced by pass 9 Test12= 1.48D-12 3.33D-08 XBig12= 3.16D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 263.9349 Anisotropy = 158.1656 XX= 332.3784 YX= -9.6801 ZX= 43.0990 XY= 25.0999 YY= 285.1270 ZY= -128.8471 XZ= 45.3599 YZ= -106.4062 ZZ= 174.2992 Eigenvalues: 92.4821 329.9439 369.3786 2 F Isotropic = 316.2208 Anisotropy = 136.3300 XX= 316.4745 YX= 26.1292 ZX= -29.4928 XY= 17.4467 YY= 234.4658 ZY= 15.8103 XZ= -28.0139 YZ= 11.2937 ZZ= 397.7221 Eigenvalues: 226.5843 314.9707 407.1075 3 F Isotropic = 252.6044 Anisotropy = 159.3663 XX= 209.8996 YX= 64.6873 ZX= 21.6257 XY= 16.1420 YY= 239.9700 ZY= 35.3918 XZ= -26.4572 YZ= 114.0957 ZZ= 307.9435 Eigenvalues: 163.6659 235.2987 358.8485 4 O Isotropic = 263.4735 Anisotropy = 30.2315 XX= 282.6939 YX= 0.4024 ZX= 0.8774 XY= -4.2155 YY= 266.8871 ZY= -13.8069 XZ= 7.1592 YZ= -5.9895 ZZ= 240.8395 Eigenvalues: 237.2782 269.5145 283.6279 5 H Isotropic = 24.2106 Anisotropy = 22.6404 XX= 15.5577 YX= 4.4090 ZX= -7.4163 XY= 2.7314 YY= 21.7010 ZY= 6.8361 XZ= -7.0211 YZ= 6.2228 ZZ= 35.3731 Eigenvalues: 10.3779 22.9498 39.3042 6 N Isotropic = 13.5255 Anisotropy = 343.4233 XX= 149.2262 YX= -160.7879 ZX= -14.1444 XY= -160.8626 YY= -35.0657 ZY= -22.8458 XZ= -17.9299 YZ= -46.8223 ZZ= -73.5841 Eigenvalues: -147.8969 -54.0010 242.4743 7 N Isotropic = -10.2213 Anisotropy = 282.9977 XX= 104.7454 YX= -123.7956 ZX= -16.8123 XY= -134.5973 YY= -50.7381 ZY= -70.6701 XZ= -21.5705 YZ= -49.3688 ZZ= -84.6711 Eigenvalues: -169.1087 -39.9990 178.4439 8 N Isotropic = 49.7082 Anisotropy = 136.5948 XX= 122.7297 YX= -33.5668 ZX= -7.7635 XY= -34.5815 YY= 76.0001 ZY= -30.1063 XZ= -10.2524 YZ= -21.5443 ZZ= -49.6052 Eigenvalues: -56.0980 64.4512 140.7714 9 N Isotropic = -55.0303 Anisotropy = 405.7575 XX= 85.7745 YX= -107.6254 ZX= 186.6246 XY= -96.4357 YY= -47.9312 ZY= -21.3524 XZ= 196.3483 YZ= 7.3277 ZZ= -202.9342 Eigenvalues: -304.8373 -75.7283 215.4748 10 N Isotropic = 1.7159 Anisotropy = 377.6534 XX= -107.4674 YX= -33.2122 ZX= -94.7365 XY= -33.9192 YY= -55.5717 ZY= 127.0378 XZ= -94.8439 YZ= 127.2153 ZZ= 168.1868 Eigenvalues: -137.9529 -110.3843 253.4848 11 C Isotropic = 48.7755 Anisotropy = 112.3505 XX= 94.8734 YX= -49.6522 ZX= -16.2269 XY= -52.9775 YY= 32.2156 ZY= -31.8883 XZ= -17.4723 YZ= -31.8818 ZZ= 19.2374 Eigenvalues: -25.5814 48.2320 123.6758 12 C Isotropic = 54.9459 Anisotropy = 108.2679 XX= 94.6905 YX= -56.8019 ZX= 2.2291 XY= -60.6468 YY= 20.7949 ZY= 3.4220 XZ= -3.2342 YZ= -4.1019 ZZ= 49.3522 Eigenvalues: -11.6428 49.3560 127.1244 13 C Isotropic = 142.4207 Anisotropy = 26.0049 XX= 143.6942 YX= -3.7934 ZX= -9.5394 XY= 1.1798 YY= 130.3985 ZY= 5.5021 XZ= -10.4295 YZ= -0.4423 ZZ= 153.1694 Eigenvalues: 130.1160 137.3887 159.7573 14 C Isotropic = 118.4369 Anisotropy = 40.5938 XX= 122.6684 YX= 21.4361 ZX= 6.7563 XY= 13.0915 YY= 132.0055 ZY= -8.0890 XZ= 15.2736 YZ= -0.2276 ZZ= 100.6368 Eigenvalues: 92.7895 117.0218 145.4994 15 C Isotropic = 152.9993 Anisotropy = 62.6585 XX= 149.3203 YX= 32.1415 ZX= -13.5943 XY= 27.7135 YY= 165.7239 ZY= 25.4214 XZ= 26.8002 YZ= 9.0471 ZZ= 143.9538 Eigenvalues: 124.6158 139.6105 194.7717 16 C Isotropic = 76.0037 Anisotropy = 149.0254 XX= 42.6731 YX= -39.4992 ZX= -37.5070 XY= -31.5931 YY= 20.9038 ZY= 16.1571 XZ= -28.5382 YZ= 5.7188 ZZ= 164.4340 Eigenvalues: -6.1403 58.7974 175.3539 17 C Isotropic = 37.0375 Anisotropy = 83.3349 XX= 2.7142 YX= -57.0299 ZX= -18.6683 XY= -57.1944 YY= 20.5642 ZY= -12.4406 XZ= 6.3926 YZ= -20.2707 ZZ= 87.8341 Eigenvalues: -47.8981 66.4165 92.5941 18 C Isotropic = 59.0848 Anisotropy = 144.0749 XX= 50.3631 YX= 6.9044 ZX= 4.5339 XY= 18.4082 YY= -2.4357 ZY= -54.4613 XZ= 14.8500 YZ= -72.5744 ZZ= 129.3271 Eigenvalues: -30.9741 53.0939 155.1347 19 C Isotropic = 17.4058 Anisotropy = 133.2329 XX= -67.3363 YX= 15.2007 ZX= 73.7256 XY= 3.2682 YY= 13.7919 ZY= -27.9559 XZ= -79.1997 YZ= 15.7779 ZZ= 105.7618 Eigenvalues: -68.3980 14.3878 106.2278 20 C Isotropic = 32.3134 Anisotropy = 91.1577 XX= 13.8467 YX= -44.5883 ZX= 3.7824 XY= -41.3514 YY= 28.6889 ZY= 36.9359 XZ= 66.1545 YZ= 62.8088 ZZ= 54.4046 Eigenvalues: -54.7085 58.5634 93.0852 21 C Isotropic = 147.2861 Anisotropy = 21.5199 XX= 157.6453 YX= 5.8295 ZX= -11.8590 XY= 2.3152 YY= 148.6160 ZY= -14.6876 XZ= 3.0036 YZ= -3.6228 ZZ= 135.5972 Eigenvalues: 130.7057 149.5200 161.6327 22 C Isotropic = 33.3208 Anisotropy = 116.9988 XX= 69.0478 YX= -50.8992 ZX= 43.0858 XY= -32.9220 YY= 21.8786 ZY= -9.4189 XZ= 59.9733 YZ= 24.6438 ZZ= 9.0360 Eigenvalues: -35.7684 24.4107 111.3200 23 C Isotropic = 76.0152 Anisotropy = 120.3631 XX= 108.0295 YX= -57.6485 ZX= 48.9485 XY= -52.6690 YY= 55.8890 ZY= 21.1380 XZ= 46.1821 YZ= 5.5463 ZZ= 64.1270 Eigenvalues: -2.0469 73.8351 156.2572 24 C Isotropic = 49.9100 Anisotropy = 94.7209 XX= 75.2378 YX= -27.9772 ZX= 53.1655 XY= -31.1110 YY= 56.8752 ZY= 15.3179 XZ= 41.8552 YZ= -9.8961 ZZ= 17.6171 Eigenvalues: -13.4941 50.1668 113.0573 25 C Isotropic = 61.0601 Anisotropy = 175.4439 XX= 152.4381 YX= -10.0153 ZX= 60.9250 XY= -16.6602 YY= 28.0777 ZY= -32.3279 XZ= 62.2981 YZ= -27.6764 ZZ= 2.6644 Eigenvalues: -29.6352 34.7927 178.0227 26 C Isotropic = 74.4491 Anisotropy = 163.7428 XX= 166.6603 YX= -25.6383 ZX= 31.9899 XY= -28.2448 YY= -13.3015 ZY= -13.1487 XZ= 41.8033 YZ= -12.8504 ZZ= 69.9885 Eigenvalues: -17.9529 57.6893 183.6110 27 C Isotropic = 65.8646 Anisotropy = 175.4573 XX= 150.7114 YX= -40.5061 ZX= 64.3943 XY= -36.4182 YY= 23.0892 ZY= 19.7835 XZ= 67.0737 YZ= 31.9832 ZZ= 23.7932 Eigenvalues: -32.7193 47.4769 182.8361 28 C Isotropic = 86.3796 Anisotropy = 132.7045 XX= 154.0627 YX= -4.3243 ZX= 51.4387 XY= -3.5912 YY= 76.8641 ZY= -37.6780 XZ= 49.8576 YZ= -38.0845 ZZ= 28.2119 Eigenvalues: -4.4732 88.7627 174.8492 29 C Isotropic = 65.3634 Anisotropy = 176.2721 XX= 160.6453 YX= -27.9490 ZX= 43.7633 XY= -32.9904 YY= -26.4515 ZY= -14.8097 XZ= 41.9853 YZ= -27.9022 ZZ= 61.8965 Eigenvalues: -33.7142 46.9263 182.8781 30 C Isotropic = 72.2704 Anisotropy = 170.2143 XX= 156.0380 YX= -33.7372 ZX= 60.4198 XY= -38.1837 YY= 23.9024 ZY= 20.7845 XZ= 61.6811 YZ= 21.7348 ZZ= 36.8708 Eigenvalues: -17.9259 48.9906 185.7466 31 C Isotropic = 82.6241 Anisotropy = 313.1161 XX= -4.4943 YX= -29.7310 ZX= -76.9371 XY= -29.8928 YY= 31.6843 ZY= 106.2844 XZ= -76.8719 YZ= 106.3629 ZZ= 220.6823 Eigenvalues: -28.7826 -14.7133 291.3682 32 H Isotropic = 23.6298 Anisotropy = 4.5382 XX= 21.2502 YX= 1.4128 ZX= -0.4634 XY= 1.3565 YY= 23.1267 ZY= 0.4897 XZ= -1.0412 YZ= 0.5907 ZZ= 26.5125 Eigenvalues: 20.3785 23.8557 26.6552 33 H Isotropic = 23.4517 Anisotropy = 6.5352 XX= 22.5441 YX= 1.9589 ZX= -3.0180 XY= 1.9722 YY= 22.9320 ZY= -2.0467 XZ= -2.7454 YZ= -0.5349 ZZ= 24.8790 Eigenvalues: 20.1950 22.3516 27.8085 34 H Isotropic = 25.0572 Anisotropy = 8.4716 XX= 28.5636 YX= -0.8391 ZX= 3.0938 XY= -0.5673 YY= 21.8809 ZY= -1.0990 XZ= 3.5709 YZ= -1.9296 ZZ= 24.7270 Eigenvalues: 21.1306 23.3361 30.7049 35 H Isotropic = 24.7013 Anisotropy = 2.6994 XX= 24.8637 YX= -1.9432 ZX= 0.6163 XY= 1.4410 YY= 26.2095 ZY= -0.6094 XZ= -2.0488 YZ= -1.3971 ZZ= 23.0305 Eigenvalues: 22.4976 25.1053 26.5008 36 H Isotropic = 27.8628 Anisotropy = 9.9231 XX= 25.8195 YX= 6.2633 ZX= 1.1407 XY= 4.7370 YY= 27.2067 ZY= 4.3541 XZ= 0.8008 YZ= 1.9975 ZZ= 30.5620 Eigenvalues: 20.7600 28.3501 34.4781 37 H Isotropic = 23.8106 Anisotropy = 6.9553 XX= 20.2323 YX= 1.6507 ZX= -2.6305 XY= 1.5957 YY= 23.7038 ZY= 0.1496 XZ= -2.9224 YZ= 1.4357 ZZ= 27.4956 Eigenvalues: 18.6559 24.3283 28.4475 38 H Isotropic = 23.5879 Anisotropy = 9.2210 XX= 19.0812 YX= 0.7034 ZX= -2.7670 XY= 1.2605 YY= 23.0052 ZY= 0.5581 XZ= -3.9401 YZ= 0.3071 ZZ= 28.6773 Eigenvalues: 17.8065 23.2220 29.7352 39 H Isotropic = 23.7095 Anisotropy = 6.1324 XX= 20.3155 YX= 0.3712 ZX= -1.6069 XY= 0.5880 YY= 26.2082 ZY= 1.9322 XZ= -1.4157 YZ= 2.5048 ZZ= 24.6047 Eigenvalues: 19.6202 23.7105 27.7977 40 H Isotropic = 23.7135 Anisotropy = 6.8312 XX= 20.8797 YX= 1.1107 ZX= -2.8333 XY= 0.7957 YY= 23.2346 ZY= -0.0472 XZ= -2.9260 YZ= -0.7383 ZZ= 27.0263 Eigenvalues: 19.5879 23.2850 28.2677 41 H Isotropic = 23.1066 Anisotropy = 9.4703 XX= 18.1319 YX= -0.0160 ZX= -3.7752 XY= 0.4940 YY= 25.0556 ZY= 3.7024 XZ= -3.0105 YZ= 2.7302 ZZ= 26.1322 Eigenvalues: 16.6532 23.2465 29.4201 42 H Isotropic = 27.0391 Anisotropy = 6.0666 XX= 27.2928 YX= 2.6392 ZX= -1.1859 XY= 4.0490 YY= 28.1332 ZY= 0.0093 XZ= -0.1691 YZ= 1.1237 ZZ= 25.6913 Eigenvalues: 23.9060 26.1277 31.0835 43 H Isotropic = 26.9679 Anisotropy = 6.9369 XX= 29.2024 YX= -3.4160 ZX= 1.9581 XY= -1.7122 YY= 24.3458 ZY= -2.3680 XZ= 1.1430 YZ= -1.9280 ZZ= 27.3555 Eigenvalues: 22.7684 26.5429 31.5925 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 -- -89.09539 -24.85651 -24.84495 -19.30659 -14.56321 Alpha occ. eigenvalues -- -14.50083 -14.46985 -14.46227 -14.45949 -10.41629 Alpha occ. eigenvalues -- -10.41045 -10.39860 -10.39165 -10.38281 -10.37410 Alpha occ. eigenvalues -- -10.36438 -10.36390 -10.36127 -10.35461 -10.35348 Alpha occ. eigenvalues -- -10.35196 -10.34462 -10.34029 -10.33915 -10.33152 Alpha occ. eigenvalues -- -10.33041 -10.32828 -10.32408 -10.31954 -10.29160 Alpha occ. eigenvalues -- -8.11407 -6.06326 -6.05943 -6.05639 -1.34252 Alpha occ. eigenvalues -- -1.33402 -1.20862 -1.17666 -1.08953 -1.02702 Alpha occ. eigenvalues -- -1.01721 -1.01178 -0.98479 -0.96517 -0.95202 Alpha occ. eigenvalues -- -0.91621 -0.91005 -0.87002 -0.86628 -0.85926 Alpha occ. eigenvalues -- -0.85262 -0.82129 -0.76208 -0.74717 -0.74159 Alpha occ. eigenvalues -- -0.72465 -0.72219 -0.71742 -0.70703 -0.67891 Alpha occ. eigenvalues -- -0.66531 -0.65644 -0.65435 -0.64503 -0.63216 Alpha occ. eigenvalues -- -0.62969 -0.61277 -0.60472 -0.58809 -0.58389 Alpha occ. eigenvalues -- -0.57605 -0.56780 -0.56145 -0.55787 -0.55413 Alpha occ. eigenvalues -- -0.54358 -0.53657 -0.53337 -0.52740 -0.52685 Alpha occ. eigenvalues -- -0.52415 -0.51248 -0.50662 -0.49847 -0.49653 Alpha occ. eigenvalues -- -0.49211 -0.47716 -0.46875 -0.46737 -0.46192 Alpha occ. eigenvalues -- -0.45749 -0.45299 -0.44501 -0.44154 -0.42150 Alpha occ. eigenvalues -- -0.41787 -0.41179 -0.38832 -0.38226 -0.38122 Alpha occ. eigenvalues -- -0.37642 -0.36940 -0.36450 -0.35522 -0.35078 Alpha occ. eigenvalues -- -0.32937 -0.30964 -0.29189 Alpha virt. eigenvalues -- -0.03595 -0.00200 0.03313 0.05147 0.06350 Alpha virt. eigenvalues -- 0.08131 0.09524 0.10712 0.10819 0.11433 Alpha virt. eigenvalues -- 0.13210 0.14920 0.16324 0.17337 0.18137 Alpha virt. eigenvalues -- 0.18331 0.19285 0.20140 0.20752 0.21157 Alpha virt. eigenvalues -- 0.21600 0.22485 0.22971 0.23858 0.24011 Alpha virt. eigenvalues -- 0.24361 0.25130 0.25842 0.26097 0.27013 Alpha virt. eigenvalues -- 0.27438 0.27855 0.28185 0.28954 0.30900 Alpha virt. eigenvalues -- 0.31028 0.31995 0.32284 0.32639 0.33151 Alpha virt. eigenvalues -- 0.34697 0.35402 0.37088 0.37575 0.38056 Alpha virt. eigenvalues -- 0.39893 0.40349 0.40672 0.42328 0.43105 Alpha virt. eigenvalues -- 0.43393 0.44612 0.45818 0.47135 0.47623 Alpha virt. eigenvalues -- 0.48314 0.49845 0.51086 0.52883 0.54157 Alpha virt. eigenvalues -- 0.55128 0.56010 0.57200 0.57654 0.57777 Alpha virt. eigenvalues -- 0.58575 0.59116 0.59553 0.60293 0.60877 Alpha virt. eigenvalues -- 0.61614 0.61915 0.62118 0.62744 0.62877 Alpha virt. eigenvalues -- 0.63439 0.63730 0.64027 0.64999 0.65441 Alpha virt. eigenvalues -- 0.66012 0.66250 0.66709 0.67166 0.67617 Alpha virt. eigenvalues -- 0.68012 0.68290 0.68465 0.69788 0.70422 Alpha virt. eigenvalues -- 0.71052 0.71131 0.72509 0.72864 0.73373 Alpha virt. eigenvalues -- 0.73550 0.73876 0.74339 0.74747 0.75720 Alpha virt. eigenvalues -- 0.76024 0.76858 0.77589 0.78658 0.79198 Alpha virt. eigenvalues -- 0.79993 0.80498 0.81759 0.82252 0.83703 Alpha virt. eigenvalues -- 0.84031 0.84539 0.85628 0.86157 0.86376 Alpha virt. eigenvalues -- 0.86665 0.87478 0.87678 0.87850 0.89459 Alpha virt. eigenvalues -- 0.90108 0.90805 0.90909 0.91327 0.91957 Alpha virt. eigenvalues -- 0.92367 0.92722 0.93153 0.93832 0.94222 Alpha virt. eigenvalues -- 0.94478 0.95155 0.95729 0.96338 0.97044 Alpha virt. eigenvalues -- 0.97464 0.98727 0.99308 0.99625 1.00748 Alpha virt. eigenvalues -- 1.01153 1.01970 1.02811 1.03923 1.04889 Alpha virt. eigenvalues -- 1.06263 1.07012 1.07687 1.08199 1.08647 Alpha virt. eigenvalues -- 1.09660 1.10883 1.11335 1.12066 1.12971 Alpha virt. eigenvalues -- 1.15571 1.17925 1.18843 1.19024 1.19273 Alpha virt. eigenvalues -- 1.21677 1.22765 1.23261 1.25093 1.26255 Alpha virt. eigenvalues -- 1.27490 1.27784 1.28498 1.29110 1.30309 Alpha virt. eigenvalues -- 1.31083 1.31603 1.32972 1.33336 1.35473 Alpha virt. eigenvalues -- 1.36789 1.37543 1.39164 1.39673 1.40148 Alpha virt. eigenvalues -- 1.41457 1.42568 1.42659 1.43212 1.44199 Alpha virt. eigenvalues -- 1.45166 1.45298 1.45879 1.45988 1.47635 Alpha virt. eigenvalues -- 1.48173 1.49246 1.49606 1.50331 1.50978 Alpha virt. eigenvalues -- 1.51280 1.53063 1.53496 1.55132 1.56387 Alpha virt. eigenvalues -- 1.57016 1.57706 1.59276 1.59690 1.60039 Alpha virt. eigenvalues -- 1.60242 1.60974 1.61240 1.62495 1.64456 Alpha virt. eigenvalues -- 1.66181 1.69278 1.70931 1.73013 1.73536 Alpha virt. eigenvalues -- 1.73803 1.74888 1.76602 1.79323 1.80104 Alpha virt. eigenvalues -- 1.80440 1.81660 1.83220 1.83614 1.85218 Alpha virt. eigenvalues -- 1.85824 1.86800 1.88020 1.88385 1.88735 Alpha virt. eigenvalues -- 1.89163 1.90091 1.90935 1.91160 1.93266 Alpha virt. eigenvalues -- 1.94704 1.95007 1.95777 1.96374 1.97769 Alpha virt. eigenvalues -- 1.98122 1.99728 1.99790 2.00614 2.01114 Alpha virt. eigenvalues -- 2.01988 2.02219 2.02661 2.03691 2.04804 Alpha virt. eigenvalues -- 2.04931 2.05288 2.06002 2.06654 2.07738 Alpha virt. eigenvalues -- 2.08494 2.09055 2.09628 2.10473 2.11600 Alpha virt. eigenvalues -- 2.12438 2.14159 2.14788 2.15062 2.16539 Alpha virt. eigenvalues -- 2.17991 2.18671 2.19353 2.19995 2.20363 Alpha virt. eigenvalues -- 2.21943 2.23192 2.23876 2.25736 2.26129 Alpha virt. eigenvalues -- 2.27873 2.28033 2.29397 2.30811 2.32158 Alpha virt. eigenvalues -- 2.33629 2.34626 2.35529 2.36083 2.36380 Alpha virt. eigenvalues -- 2.36956 2.38080 2.38463 2.38583 2.40616 Alpha virt. eigenvalues -- 2.41805 2.43869 2.44245 2.45352 2.46426 Alpha virt. eigenvalues -- 2.47111 2.47720 2.48522 2.49098 2.49719 Alpha virt. eigenvalues -- 2.50599 2.52450 2.53187 2.53637 2.55236 Alpha virt. eigenvalues -- 2.55748 2.56460 2.57073 2.57729 2.57976 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37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000188 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004105 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004244 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000171 -0.000000 -0.000000 -0.000000 0.000000 0.000055 42 H 0.000000 0.000004 0.001056 -0.000011 0.000000 0.001361 43 H -0.000000 -0.000001 -0.000008 -0.000007 -0.000000 0.000535 37 38 39 40 41 42 1 S -0.026567 -0.000005 -0.000000 -0.000000 0.000097 -0.000011 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 0.009257 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002654 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000056 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000204 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003285 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034041 9 N 0.003904 0.000021 0.000001 -0.000004 0.015632 -0.000003 10 N 0.000000 -0.000000 0.000525 0.000511 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000214 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002086 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384271 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026634 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000685 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000190 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000103 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000523 21 C -0.000060 0.000000 0.000000 -0.000000 -0.000025 0.000855 22 C 0.001991 -0.000002 -0.000000 0.000000 -0.000284 0.000250 23 C 0.363992 0.004367 0.000003 0.000001 0.000574 -0.000000 24 C -0.004968 -0.009238 -0.000151 -0.000145 -0.009608 0.000000 25 C -0.004979 -0.033693 0.002226 0.002412 -0.038247 0.000000 26 C 0.002365 0.375936 -0.025862 0.000454 0.003996 -0.000000 27 C 0.000088 -0.030053 0.381169 0.003461 0.000438 -0.000000 28 C 0.000000 0.003053 -0.037425 -0.038302 0.003185 0.000000 29 C 0.000002 0.000487 0.003400 0.381834 -0.032128 -0.000000 30 C -0.000191 0.004127 0.000501 -0.025900 0.379772 -0.000000 31 C 0.000000 -0.000188 -0.004105 -0.004244 -0.000171 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001056 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000055 0.001361 37 H 0.464777 0.001865 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001865 0.536104 -0.003730 0.000013 -0.000119 0.000000 39 H -0.000001 -0.003730 0.512180 -0.000117 0.000013 0.000000 40 H 0.000000 0.000013 -0.000117 0.512628 -0.003683 0.000000 41 H -0.000008 -0.000119 0.000013 -0.003683 0.517539 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.494512 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018983 43 1 S 0.000054 2 F -0.000000 3 F 0.000282 4 O 0.000139 5 H 0.000097 6 N -0.000133 7 N 0.000241 8 N -0.040920 9 N -0.000002 10 N 0.000000 11 C 0.000111 12 C 0.000912 13 C 0.388326 14 C -0.041209 15 C 0.005068 16 C -0.000072 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000076 21 C -0.003714 22 C -0.000058 23 C 0.000000 24 C -0.000000 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 -0.000001 33 H -0.000008 34 H -0.000007 35 H -0.000000 36 H 0.000535 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018983 43 H 0.509245 Mulliken charges: 1 1 S 0.324565 2 F -0.299031 3 F -0.288148 4 O -0.570506 5 H 0.365455 6 N -0.505868 7 N -0.334309 8 N -0.263537 9 N -0.488495 10 N -0.506197 11 C 0.211792 12 C 0.272252 13 C -0.110591 14 C 0.315651 15 C -0.139049 16 C -0.145970 17 C 0.337625 18 C -0.176890 19 C -0.151512 20 C 0.345884 21 C -0.165068 22 C 0.093954 23 C -0.390447 24 C 0.257146 25 C 0.070359 26 C -0.158415 27 C -0.120493 28 C 0.047249 29 C -0.115701 30 C -0.147994 31 C 0.263313 32 H 0.178179 33 H 0.200403 34 H 0.175289 35 H 0.171649 36 H 0.207522 37 H 0.197791 38 H 0.151055 39 H 0.171373 40 H 0.171083 41 H 0.162974 42 H 0.185637 43 H 0.200021 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324565 2 F -0.299031 3 F -0.288148 4 O -0.205051 6 N -0.505868 7 N -0.334309 8 N -0.263537 9 N -0.488495 10 N -0.506197 11 C 0.389971 12 C 0.472655 13 C 0.275067 14 C 0.315651 15 C -0.139049 16 C 0.029320 17 C 0.337625 18 C -0.005241 19 C -0.151512 20 C 0.345884 21 C 0.042454 22 C 0.093954 23 C -0.192656 24 C 0.257146 25 C 0.070359 26 C -0.007359 27 C 0.050880 28 C 0.047249 29 C 0.055383 30 C 0.014980 31 C 0.263313 Electronic spatial extent (au): = 100007.0600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5032 Y= -5.1803 Z= -2.7890 Tot= 6.8474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.5574 YY= -251.6449 ZZ= -291.0106 XY= 26.3591 XZ= 34.1454 YZ= -71.6817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.1802 YY= -18.9073 ZZ= -58.2730 XY= 26.3591 XZ= 34.1454 YZ= -71.6817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -935.6502 YYY= -4867.8927 ZZZ= -6161.2509 XYY= -172.2087 XXY= -1164.7036 XXZ= -1072.0114 XZZ= -94.9734 YZZ= -2914.3948 YYZ= -2120.9625 XYZ= 305.4256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7279.2607 YYYY= -72139.2742 ZZZZ= -114335.1438 XXXY= -6639.2841 XXXZ= -3746.0774 YYYX= -6656.5964 YYYZ= -37678.4655 ZZZX= -1770.2627 ZZZY= -57613.1895 XXYY= -10457.9370 XXZZ= -12161.9593 YYZZ= -38963.4270 XXYZ= -8127.3229 YYXZ= 1040.3637 ZZXY= 62.7884 N-N= 2.862858021499D+03 E-N=-9.831751212383D+03 KE= 1.741410379608D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\30-Jun-2023\0\\# wB97XD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_wB97XD_chloroform_NMR\\0,1 \S,0,1.695309,5.257315,7.294691\F,0,-1.100839,8.022675,3.891075\F,0,3. 912763,9.708378,3.997432\O,0,3.114902,5.640134,4.848023\H,0,3.295265,5 .419607,3.912542\N,0,5.250529,7.453919,0.932545\N,0,4.383835,6.031067, 2.448317\N,0,4.972034,7.081504,3.069411\N,0,2.056588,7.510315,8.469256 \N,0,-0.504604,9.396275,15.391879\C,0,4.574713,6.304198,1.169915\C,0,5 .47769,7.916539,2.150272\C,0,4.954535,7.17264,4.519301\C,0,3.552128,6. 930098,5.046559\C,0,2.440549,8.033169,4.940784\C,0,1.079862,7.561377,4 .598069\C,0,0.133622,8.438822,4.214335\C,0,0.374056,9.85862,4.38169\C, 0,1.662488,10.257973,4.341434\C,0,2.679065,9.399449,4.452129\C,0,3.098 854,7.552776,6.298592\C,0,2.318456,6.883479,7.359217\C,0,1.041593,5.47 6939,8.86462\C,0,1.332574,6.725914,9.338965\C,0,0.939174,7.282749,10.6 47936\C,0,0.403052,6.470691,11.655012\C,0,0.027891,7.009348,12.875142\ C,0,0.191215,8.379806,13.107593\C,0,0.732437,9.200517,12.112273\C,0,1. 102086,8.651019,10.894663\C,0,-0.193608,8.942246,14.37101\H,0,4.213583 ,5.649987,0.389908\H,0,5.989168,8.831477,2.408604\H,0,0.850594,6.50669 6,4.674711\H,0,-0.45483,10.488588,4.699025\H,0,3.738298,8.328401,6.707 338\H,0,0.478311,4.686879,9.339039\H,0,0.285174,5.4045,11.496199\H,0,- 0.385029,6.37363,13.649972\H,0,0.859531,10.261552,12.294713\H,0,1.5218 03,9.280145,10.118979\H,0,5.338631,8.148614,4.80271\H,0,5.601553,6.395 973,4.935122\\Version=ES64L-G16RevA.03\HF=-1754.3100553\RMSD=6.418e-09 \Dipole=1.3782454,-2.0380846,-1.0972899\Quadrupole=57.3816007,-14.0570 777,-43.324523,19.597357,25.3862732,-53.2936037\PG=C01 [X(C21H13F2N5O1 S1)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 29 minutes 55.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 39.9 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:54:18 2023.