Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_chloroform_NMR.com Output=isavuconazole_2113413_PBE1PBE_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2379.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= 2381. 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 -------------------------------------------------------------------- # PBE1PBE/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=-13/1,2,3,8; 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_PBE1PBE_chloroform_NMR -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19644 5.35019 7.72316 F -0.34943 7.41205 1.48926 F 2.97141 10.15475 4.81114 O 2.74531 5.92376 5.04799 H 1.79862 5.73717 4.99573 N 5.14333 6.0976 1.60803 N 4.90403 8.15571 2.51501 N 4.75055 7.2001 3.45665 N 1.89174 7.72006 8.74835 N -0.1171 9.16317 15.93489 C 5.13781 7.44417 1.42836 C 4.89139 5.98309 2.89781 C 4.43025 7.54545 4.81726 C 2.93506 7.31525 5.14026 C 2.02468 8.09544 4.13344 C 1.20213 7.39242 3.24796 C 0.43522 8.10106 2.33539 C 0.40671 9.49796 2.32626 C 1.25313 10.17542 3.17892 C 2.05973 9.48734 4.04107 C 2.58443 7.83753 6.4752 C 2.2166 7.11623 7.59741 C 1.75363 5.49823 9.3451 C 1.63925 6.84078 9.72741 C 1.26465 7.31667 11.06794 C 1.06225 6.42926 12.13288 C 0.70664 6.90006 13.38642 C 0.54878 8.27665 13.59238 C 0.75107 9.17322 12.53459 C 1.10598 8.69203 11.28553 C 0.18153 8.76609 14.88456 H 5.31719 7.9155 0.47151 H 4.80288 5.0673 3.464 H 1.18582 6.30978 3.20563 H -0.32435 9.99887 1.69255 H 2.60215 8.91492 6.60388 H 1.58901 4.61606 9.9488 H 1.18512 5.36034 11.99548 H 0.55193 6.20875 14.20748 H 0.62856 10.23849 12.69744 H 1.26416 9.37713 10.46026 H 4.68627 8.5933 4.95963 H 5.02046 6.92667 5.49796 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196439 5.350187 7.723159 2 9 0 -0.349432 7.412048 1.489263 3 9 0 2.971408 10.154755 4.811136 4 8 0 2.745306 5.923762 5.047992 5 1 0 1.798617 5.737171 4.995728 6 7 0 5.143333 6.097605 1.608031 7 7 0 4.904028 8.155713 2.515014 8 7 0 4.750548 7.200102 3.456648 9 7 0 1.891738 7.720058 8.748354 10 7 0 -0.117099 9.163169 15.934888 11 6 0 5.137810 7.444167 1.428360 12 6 0 4.891386 5.983089 2.897811 13 6 0 4.430255 7.545448 4.817263 14 6 0 2.935060 7.315246 5.140263 15 6 0 2.024677 8.095441 4.133444 16 6 0 1.202129 7.392423 3.247961 17 6 0 0.435220 8.101055 2.335391 18 6 0 0.406705 9.497958 2.326264 19 6 0 1.253130 10.175422 3.178919 20 6 0 2.059727 9.487344 4.041067 21 6 0 2.584425 7.837525 6.475200 22 6 0 2.216600 7.116234 7.597410 23 6 0 1.753631 5.498227 9.345097 24 6 0 1.639253 6.840776 9.727413 25 6 0 1.264652 7.316666 11.067937 26 6 0 1.062254 6.429264 12.132882 27 6 0 0.706641 6.900058 13.386423 28 6 0 0.548779 8.276650 13.592383 29 6 0 0.751070 9.173224 12.534586 30 6 0 1.105975 8.692031 11.285526 31 6 0 0.181532 8.766091 14.884558 32 1 0 5.317193 7.915500 0.471508 33 1 0 4.802881 5.067296 3.464004 34 1 0 1.185816 6.309777 3.205631 35 1 0 -0.324348 9.998867 1.692545 36 1 0 2.602152 8.914917 6.603878 37 1 0 1.589010 4.616060 9.948804 38 1 0 1.185115 5.360344 11.995481 39 1 0 0.551933 6.208746 14.207484 40 1 0 0.628559 10.238485 12.697435 41 1 0 1.264161 9.377131 10.460257 42 1 0 4.686270 8.593304 4.959631 43 1 0 5.020465 6.926665 5.497964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042314 0.000000 3 F 5.671360 5.439233 0.000000 4 O 2.790477 4.945397 4.243645 0.000000 5 H 2.783325 4.440115 4.574337 0.966317 0.000000 6 N 6.829173 5.649100 5.606925 4.196914 4.774257 7 N 6.505904 5.404077 3.606018 4.007201 4.652619 8 N 5.305542 5.470404 3.705395 2.860492 3.636321 9 N 2.600030 7.603428 4.753433 4.200945 4.245317 10 N 9.344720 14.553229 11.587061 11.713737 11.622076 11 C 7.256784 5.487674 4.846004 4.597547 5.175921 12 C 5.563029 5.611783 4.974930 3.038496 3.745257 13 C 4.272392 5.825701 2.989441 2.349926 3.198005 14 C 3.328418 4.911930 2.858751 1.407391 1.950055 15 C 4.522386 3.618717 2.365659 2.464121 2.521126 16 C 5.018643 2.345367 3.633778 2.788991 2.479989 17 C 6.300572 1.344002 4.096248 4.175561 3.811062 18 C 7.038013 2.371357 3.630933 5.064754 4.817362 19 C 6.694986 3.613776 2.370029 4.878180 4.826637 20 C 5.540087 4.077083 1.367335 3.766037 3.878576 21 C 2.809766 5.800700 2.878962 2.392759 2.686600 22 C 1.770633 6.631854 4.191142 2.863748 2.974100 23 C 1.687803 8.354622 6.612340 4.430532 4.356160 24 C 2.559169 8.494018 6.076749 4.895023 4.861294 25 C 3.990339 9.714183 7.079218 6.353917 6.296955 26 C 4.679363 10.781714 8.433986 7.299580 7.208342 27 C 6.057570 11.954909 9.447633 8.639372 8.540988 28 C 6.762156 12.167162 9.300898 9.130577 9.050609 29 C 6.313045 11.238861 8.095986 8.401492 8.350940 30 C 5.004747 9.986157 6.894717 7.018372 6.983732 31 C 8.186201 13.474023 10.544460 10.555084 10.467964 32 H 8.300987 5.779267 5.417503 5.614787 6.131400 33 H 5.001397 5.995314 5.572369 2.734258 3.438097 34 H 4.727603 2.553019 4.533193 2.444445 1.976828 35 H 8.020779 2.594915 4.540035 6.106413 5.794830 36 H 3.758283 6.093419 2.210763 3.374653 3.651011 37 H 2.421035 9.118056 7.680091 5.202409 5.082695 38 H 4.390400 10.814108 8.819979 7.142775 7.036684 39 H 6.744479 12.806777 10.474550 9.422759 9.307688 40 H 7.148225 11.600359 8.227373 9.033905 8.997064 41 H 4.957532 9.324375 5.952475 6.588791 6.587566 42 H 4.934993 6.228733 2.323990 3.301758 4.061692 43 H 3.925799 6.718711 3.884705 2.526784 3.470942 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 2.187959 1.350342 0.000000 9 N 8.011831 6.936729 6.036994 0.000000 10 N 15.566909 14.363833 13.537138 7.600281 0.000000 11 C 1.358507 1.319761 2.079301 8.012204 15.524445 12 C 1.319137 2.206125 1.346571 6.800280 14.323519 13 C 3.592200 2.428422 1.439835 4.682738 12.120109 14 C 4.340021 3.387499 2.478672 3.777660 11.369012 15 C 4.482753 3.303575 2.947890 4.632060 12.041650 16 C 4.460831 3.850179 3.559749 5.553128 12.877656 17 C 5.168094 4.472750 4.548735 6.587313 13.652086 18 C 5.874854 4.697144 5.042508 6.827114 13.622815 19 C 5.850638 4.224814 4.600173 6.120069 12.869224 20 C 5.188316 3.491723 3.579600 5.030912 12.095728 21 C 5.767553 4.600530 3.769622 2.379253 9.926795 22 C 6.743592 5.842391 4.855290 1.339706 8.896608 23 C 8.468266 7.977297 6.822882 2.304714 7.768962 24 C 8.874415 8.025367 7.009405 1.339941 6.856459 25 C 10.296606 9.332821 8.372382 2.436478 5.385724 26 C 11.293259 10.499678 9.459109 3.716076 4.829116 27 C 12.611847 11.721018 10.725840 4.856803 3.506407 28 C 13.018558 11.903400 11.024833 5.057465 2.591648 29 C 12.171319 10.893769 10.114247 4.212881 3.509398 30 C 10.802093 9.572603 8.763566 2.828320 4.830574 31 C 14.422429 13.254439 12.406666 6.455385 1.161914 32 H 2.150966 2.098648 3.121529 8.959806 16.437893 33 H 2.149902 3.232512 2.133461 6.590619 14.018036 34 H 4.273088 4.208269 3.682798 5.762725 13.110050 35 H 6.717330 5.604426 6.058029 7.738763 14.268345 36 H 6.273224 4.753297 4.178666 2.555612 9.722330 37 H 9.186767 8.875794 7.669464 3.341785 7.708451 38 H 11.140474 10.560476 9.434442 4.075709 5.628158 39 H 13.410426 12.627164 11.584111 5.820760 3.487140 40 H 12.669055 11.238295 10.564786 4.851117 3.491907 41 H 10.206134 8.824250 8.120646 2.463809 5.650243 42 H 4.203646 2.493002 2.050391 4.788151 11.993889 43 H 3.979198 3.228329 2.077160 4.580769 11.845923 11 12 13 14 15 11 C 0.000000 12 C 2.086806 0.000000 13 C 3.463460 2.517519 0.000000 14 C 4.318212 3.260436 1.546910 0.000000 15 C 4.175312 3.769196 2.560646 1.565626 0.000000 16 C 4.336267 3.964775 3.592621 2.567063 1.398177 17 C 4.834104 4.965834 4.735894 3.838490 2.399875 18 C 5.235231 5.726546 5.119211 4.367539 2.801926 19 C 5.061121 5.558020 4.437911 3.854396 2.415103 20 C 4.524976 4.648132 3.161146 2.586977 1.395405 21 C 5.669665 4.643136 2.498230 1.475729 2.421499 22 C 6.833607 5.524919 3.579624 2.567754 3.604822 23 C 8.826895 7.186661 5.644175 4.730535 5.829264 24 C 9.026531 7.612848 5.691733 4.790217 5.745888 25 C 10.389372 9.037842 7.010300 6.158537 7.019353 26 C 11.498999 10.007390 8.130657 7.293085 8.227601 27 C 12.764270 11.329780 9.365486 8.552040 9.422515 28 C 13.027497 11.768285 9.623058 8.834985 9.575105 29 C 12.065711 10.962965 8.703053 7.930820 8.565213 30 C 10.722713 9.592782 7.362331 6.557846 7.235483 31 C 14.400744 13.176112 10.995092 10.229279 10.928559 32 H 1.081619 3.130890 4.450751 5.275617 4.927760 33 H 3.147307 1.080317 2.848052 3.369255 4.163680 34 H 4.479262 3.732657 3.827613 2.795286 2.180165 35 H 6.035848 6.692012 6.195916 5.450901 3.885735 36 H 5.947996 5.250823 2.899896 2.193614 2.666095 37 H 9.653504 7.905122 6.556424 5.676224 6.790752 38 H 11.473019 9.843366 8.175110 7.340161 8.366436 39 H 13.633141 12.115712 10.247166 9.440240 10.354462 40 H 12.455264 11.502727 9.154368 8.424733 8.937770 41 H 10.015821 9.048031 6.724775 5.945217 6.499975 42 H 3.740893 3.332626 1.088032 2.175499 2.830994 43 H 4.104053 2.769078 1.092975 2.151246 3.493236 16 17 18 19 20 16 C 0.000000 17 C 1.386756 0.000000 18 C 2.432181 1.397224 0.000000 19 C 2.784322 2.384012 1.379280 0.000000 20 C 2.398580 2.733158 2.381836 1.366510 0.000000 21 C 3.538916 4.671889 4.971234 4.254830 2.987008 22 C 4.474722 5.641988 6.060801 5.459851 4.277189 23 C 6.408370 7.592687 8.189998 7.755540 6.643755 24 C 6.517568 7.594734 7.959698 7.358786 6.286148 25 C 7.820593 8.806849 9.050467 8.391020 7.397357 26 C 8.938068 9.958860 10.296426 9.707914 8.707714 27 C 10.162497 11.119414 11.365129 10.734049 9.790841 28 C 10.402682 11.258934 11.333014 10.608566 9.745583 29 C 9.466579 10.260258 10.219289 9.422578 8.599484 30 C 8.142523 8.994670 9.022576 8.242523 7.350126 31 C 11.761759 12.569337 12.581617 11.838772 11.028559 32 H 4.991598 5.228972 5.482443 5.380886 5.081686 33 H 4.291655 5.436352 6.344413 6.226954 5.233997 34 H 1.083596 2.128236 3.397764 3.866323 3.399795 35 H 3.397499 2.142868 1.089471 2.174607 3.385414 36 H 3.942110 4.855713 4.843336 3.890897 2.681398 37 H 7.263550 8.452247 9.128740 8.766451 7.671528 38 H 8.980464 10.069319 10.546067 10.045963 9.003876 39 H 11.042418 12.022523 12.328966 11.741186 10.787895 40 H 9.885424 10.581963 10.399942 9.539194 8.805973 41 H 7.480650 8.266133 8.179956 7.324976 6.469240 42 H 4.063394 5.019997 5.105653 4.178574 2.922635 43 H 4.456359 5.692586 6.161007 5.488643 4.176792 21 22 23 24 25 21 C 0.000000 22 C 1.383803 0.000000 23 C 3.794581 2.426252 0.000000 24 C 3.530403 2.223987 1.400602 0.000000 25 C 4.806904 3.604294 2.552254 1.470987 0.000000 26 C 6.025742 4.730217 3.019367 2.507698 1.400912 27 C 7.222875 5.986600 4.403820 3.776458 2.420809 28 C 7.415590 6.329920 5.216392 4.264840 2.794078 29 C 6.470042 5.545691 4.968256 3.756249 2.421081 30 C 5.104432 4.161589 3.792770 2.477750 1.401482 31 C 8.795080 7.743775 6.620880 5.694553 4.223811 32 H 6.596849 7.812233 9.863203 10.017687 11.360722 33 H 4.654355 5.288860 6.638590 7.237684 8.683233 34 H 3.870427 4.582642 6.218848 6.559055 7.926910 35 H 6.000512 7.045099 9.117857 8.853721 9.880137 36 H 1.085194 2.090698 4.461843 3.871138 4.926574 37 H 4.840931 3.489096 1.081564 2.236269 2.941248 38 H 6.210314 4.846663 2.714177 2.746280 2.166532 39 H 8.159176 6.876607 5.058826 4.653253 3.404734 40 H 6.950268 6.187130 5.913882 4.624604 3.405423 41 H 4.471483 3.770237 4.065595 2.666618 2.148207 42 H 2.699241 3.903701 6.116550 5.923463 7.116788 43 H 2.778299 3.507887 5.245290 5.415553 6.729252 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.409696 1.400837 0.000000 29 C 2.790612 2.427938 1.401321 0.000000 30 C 2.416617 2.790054 2.409273 1.384794 0.000000 31 C 3.715932 2.449944 1.429734 2.452040 3.716599 32 H 12.502042 13.750758 13.965155 12.959522 11.631008 33 H 9.539219 10.890023 11.444710 10.749478 9.379873 34 H 8.928906 10.209141 10.590516 9.768200 8.424145 35 H 11.120493 12.141348 12.055477 10.926484 9.786671 36 H 6.254570 7.324994 7.311835 6.218241 4.919965 37 H 2.887105 4.220479 5.268555 5.306237 4.316676 38 H 1.084695 2.129407 3.385242 3.875188 3.407409 39 H 2.147796 1.084430 2.157449 3.409747 3.874468 40 H 3.875174 3.409677 2.157798 1.084578 2.147774 41 H 3.395344 3.874167 3.396033 2.146551 1.084183 42 H 8.322986 9.471819 9.578283 8.555820 7.269471 43 H 7.741898 8.990972 9.345483 8.531636 7.206637 31 32 33 34 35 31 C 0.000000 32 H 15.324312 0.000000 33 H 12.863398 4.163150 0.000000 34 H 11.976619 5.207884 3.833233 0.000000 35 H 13.259142 6.136639 7.331230 4.263732 0.000000 36 H 8.628512 6.780578 5.431961 4.510083 5.818981 37 H 6.600411 10.705363 7.251566 6.964311 10.039988 38 H 4.577451 12.506192 9.271473 8.840978 11.399336 39 H 2.671262 14.638912 11.610161 11.020562 13.105594 40 H 2.674189 13.298603 11.376397 10.287839 11.048667 41 H 4.595639 10.878352 8.946774 7.876827 8.932116 42 H 10.900766 4.582655 3.831870 4.532570 6.144571 43 H 10.719464 5.131384 2.764342 4.509975 7.244768 36 37 38 39 40 36 H 0.000000 37 H 5.540321 0.000000 38 H 6.611533 2.214944 0.000000 39 H 8.327159 4.663532 2.452277 0.000000 40 H 6.540515 6.331595 4.959713 4.304058 0.000000 41 H 4.107983 4.799470 4.300900 4.958593 2.480098 42 H 2.674048 7.092485 8.497841 10.406808 8.890740 43 H 3.320306 6.076492 7.705907 9.815239 9.060319 41 42 43 41 H 0.000000 42 H 6.525496 0.000000 43 H 6.688719 1.783024 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): 0.3169517 0.0584899 0.0554064 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 2805.4939284290 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2140 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3243 1791. Restarting incremental Fock formation. Error on total polarization charges = 0.00824 SCF Done: E(RPBE1PBE) = -1753.09570878 A.U. after 21 cycles NFock= 21 Conv=0.46D-08 -V/T= 2.0070 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 0.10085577D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38367592D-01 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=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= 1.46D+03 1.37D+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= 3.51D+01 4.88D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.74D-01 3.09D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.38D-02 6.52D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.94D-04 5.00D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 1.21D-06 4.70D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 8.98D-09 3.47D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 6.98D-11 1.72D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 3.94D-13 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 217.3072 Anisotropy = 324.7487 XX= 401.0794 YX= -34.5254 ZX= 109.3717 XY= 16.0860 YY= 124.9351 ZY= -77.9082 XZ= 84.0238 YZ= -32.4810 ZZ= 125.9072 Eigenvalues: 57.5078 160.6075 433.8063 2 F Isotropic = 293.3825 Anisotropy = 69.8877 XX= 332.9291 YX= 2.1696 ZX= -5.2763 XY= 4.8625 YY= 247.1163 ZY= 15.5822 XZ= -26.0025 YZ= 43.3706 ZZ= 300.1022 Eigenvalues: 233.0388 307.1344 339.9743 3 F Isotropic = 303.1034 Anisotropy = 115.3147 XX= 327.5291 YX= -38.6200 ZX= -28.4640 XY= 18.3564 YY= 274.1271 ZY= 21.6828 XZ= -69.9212 YZ= 63.6373 ZZ= 307.6541 Eigenvalues: 239.3981 289.9323 379.9799 4 O Isotropic = 268.1641 Anisotropy = 77.0844 XX= 310.7884 YX= 19.1972 ZX= 22.4330 XY= -0.4503 YY= 239.9659 ZY= -13.3401 XZ= 25.0066 YZ= -16.1092 ZZ= 253.7380 Eigenvalues: 225.2450 259.6936 319.5537 5 H Isotropic = 29.4895 Anisotropy = 14.5105 XX= 35.7658 YX= 7.5517 ZX= 1.9780 XY= 4.4042 YY= 27.5261 ZY= -1.3515 XZ= 3.6757 YZ= -1.3817 ZZ= 25.1768 Eigenvalues: 22.1362 27.1693 39.1632 6 N Isotropic = 9.4276 Anisotropy = 341.5222 XX= 225.1365 YX= 1.9978 ZX= 61.1115 XY= 4.4813 YY= -107.0437 ZY= 36.9504 XZ= 61.5200 YZ= 62.9612 ZZ= -89.8099 Eigenvalues: -152.9779 -55.8483 237.1091 7 N Isotropic = -30.0646 Anisotropy = 294.0984 XX= 152.5039 YX= -5.1291 ZX= 70.8788 XY= -9.7775 YY= -93.4940 ZY= 85.5519 XZ= 58.3449 YZ= 63.4469 ZZ= -149.2037 Eigenvalues: -210.0941 -46.1007 166.0010 8 N Isotropic = 55.5565 Anisotropy = 132.1400 XX= 135.8760 YX= 4.7171 ZX= 38.9479 XY= 2.4504 YY= 72.8897 ZY= -6.3913 XZ= 36.9521 YZ= -17.0179 ZZ= -42.0960 Eigenvalues: -51.0485 74.0683 143.6499 9 N Isotropic = -83.7694 Anisotropy = 460.0289 XX= 179.5635 YX= -2.8357 ZX= 162.0019 XY= -4.3725 YY= -65.8347 ZY= 28.9803 XZ= 156.7112 YZ= 47.8165 ZZ= -365.0369 Eigenvalues: -412.4075 -61.8172 222.9166 10 N Isotropic = -6.9257 Anisotropy = 374.0093 XX= -116.5690 YX= -33.1356 ZX= -89.3945 XY= -33.4623 YY= -78.8199 ZY= 112.1277 XZ= -89.3658 YZ= 112.0468 ZZ= 174.6117 Eigenvalues: -141.9234 -121.2675 242.4138 11 C Isotropic = 50.7943 Anisotropy = 109.2039 XX= 120.1035 YX= -6.5021 ZX= 19.8580 XY= -4.7454 YY= 26.4726 ZY= 35.3280 XZ= 20.6625 YZ= 40.0185 ZZ= 5.8069 Eigenvalues: -25.5545 54.3405 123.5969 12 C Isotropic = 55.9524 Anisotropy = 109.9789 XX= 125.4951 YX= -0.0197 ZX= 21.1799 XY= 0.0647 YY= -7.1359 ZY= 14.7124 XZ= 12.8731 YZ= 25.6177 ZZ= 49.4980 Eigenvalues: -13.7788 52.3643 129.2717 13 C Isotropic = 140.6895 Anisotropy = 31.2587 XX= 144.0773 YX= -0.1803 ZX= -15.5007 XY= 1.6174 YY= 128.1461 ZY= 6.6662 XZ= -11.2344 YZ= 8.3145 ZZ= 149.8452 Eigenvalues: 124.2757 136.2643 161.5287 14 C Isotropic = 106.3284 Anisotropy = 13.7990 XX= 103.9372 YX= -0.8438 ZX= 3.6823 XY= -9.4392 YY= 106.8537 ZY= 0.6035 XZ= 8.9793 YZ= 14.9685 ZZ= 108.1942 Eigenvalues: 93.4582 109.9993 115.5277 15 C Isotropic = 84.6621 Anisotropy = 113.0512 XX= 104.9875 YX= 33.9142 ZX= -54.1783 XY= 28.0975 YY= 57.8860 ZY= 22.5635 XZ= -63.5608 YZ= -1.1450 ZZ= 91.1127 Eigenvalues: 17.5278 76.4289 160.0295 16 C Isotropic = 93.1947 Anisotropy = 126.0531 XX= 139.4382 YX= -31.4608 ZX= -44.6383 XY= -7.1828 YY= 22.5254 ZY= -5.7384 XZ= -48.8684 YZ= -10.0497 ZZ= 117.6203 Eigenvalues: 16.6853 85.6686 177.2301 17 C Isotropic = 39.4315 Anisotropy = 74.9469 XX= 53.1879 YX= -24.6953 ZX= -38.9266 XY= -40.8490 YY= 22.2189 ZY= -41.6290 XZ= -43.0775 YZ= -29.1756 ZZ= 42.8877 Eigenvalues: -34.3861 63.2845 89.3961 18 C Isotropic = 77.4146 Anisotropy = 117.0030 XX= 85.8276 YX= 32.5629 ZX= -64.6210 XY= 28.0336 YY= 40.7703 ZY= 14.1737 XZ= -49.8366 YZ= 2.5170 ZZ= 105.6459 Eigenvalues: 10.0442 66.7830 155.4166 19 C Isotropic = -29.9913 Anisotropy = 222.7955 XX= -66.9107 YX= -7.8586 ZX= -160.2228 XY= 23.9492 YY= 4.2642 ZY= 8.6529 XZ= -168.5630 YZ= -2.3604 ZZ= -27.3273 Eigenvalues: -213.0015 4.4887 118.5390 20 C Isotropic = 44.4784 Anisotropy = 61.5285 XX= 65.5587 YX= -27.2301 ZX= -21.6905 XY= -38.9118 YY= 4.5271 ZY= -27.9080 XZ= -19.3074 YZ= -29.5045 ZZ= 63.3492 Eigenvalues: -23.7210 71.6587 85.4973 21 C Isotropic = 33.5138 Anisotropy = 168.9466 XX= 124.6285 YX= -3.7792 ZX= 56.4457 XY= -14.3627 YY= -40.9106 ZY= 9.3644 XZ= 48.5344 YZ= 4.3867 ZZ= 16.8236 Eigenvalues: -43.5422 -2.0613 146.1449 22 C Isotropic = 36.0064 Anisotropy = 95.3755 XX= 92.3011 YX= -2.7298 ZX= 25.1078 XY= 4.2468 YY= -3.3848 ZY= -17.8712 XZ= 23.1162 YZ= -4.4243 ZZ= 19.1030 Eigenvalues: -9.1013 17.5304 99.5901 23 C Isotropic = 58.4692 Anisotropy = 143.6961 XX= 144.3191 YX= -30.4840 ZX= 33.3324 XY= -10.1578 YY= -19.2942 ZY= 36.9975 XZ= 27.9838 YZ= 17.8133 ZZ= 50.3828 Eigenvalues: -33.7289 54.8699 154.2666 24 C Isotropic = 38.8453 Anisotropy = 106.7966 XX= 100.9220 YX= 3.2348 ZX= 32.8083 XY= -3.2709 YY= 22.6082 ZY= 15.4784 XZ= 32.5316 YZ= -12.7356 ZZ= -6.9943 Eigenvalues: -16.1593 22.6521 110.0430 25 C Isotropic = 65.1196 Anisotropy = 169.4646 XX= 164.8760 YX= 16.5897 ZX= 47.0452 XY= 15.0970 YY= 33.9483 ZY= -18.1849 XZ= 47.3207 YZ= -13.7302 ZZ= -3.4655 Eigenvalues: -22.5551 39.8178 178.0960 26 C Isotropic = 73.0043 Anisotropy = 166.7682 XX= 175.4054 YX= 17.8139 ZX= 28.7033 XY= 16.8178 YY= -16.5313 ZY= -1.8046 XZ= 31.8232 YZ= -3.0176 ZZ= 60.1390 Eigenvalues: -18.4324 53.2623 184.1832 27 C Isotropic = 65.7919 Anisotropy = 175.2096 XX= 172.0013 YX= 1.7248 ZX= 41.0964 XY= 4.6879 YY= 15.5916 ZY= 32.8704 XZ= 40.4241 YZ= 45.6607 ZZ= 9.7827 Eigenvalues: -30.6827 45.4600 182.5983 28 C Isotropic = 84.6813 Anisotropy = 136.2214 XX= 163.5035 YX= 13.9877 ZX= 42.7420 XY= 14.3024 YY= 74.0063 ZY= -25.8009 XZ= 42.6761 YZ= -26.7272 ZZ= 16.5342 Eigenvalues: -5.6032 84.1516 175.4956 29 C Isotropic = 65.0535 Anisotropy = 176.3835 XX= 172.5304 YX= 20.0883 ZX= 33.5248 XY= 16.5488 YY= -28.3215 ZY= -1.6143 XZ= 34.8286 YZ= -14.9443 ZZ= 50.9516 Eigenvalues: -31.6397 44.1577 182.6425 30 C Isotropic = 71.3136 Anisotropy = 172.7707 XX= 176.1079 YX= 5.7883 ZX= 39.0106 XY= 4.5435 YY= 13.7428 ZY= 34.2387 XZ= 38.5821 YZ= 36.2646 ZZ= 24.0900 Eigenvalues: -19.2580 46.7047 186.4940 31 C Isotropic = 81.7918 Anisotropy = 311.2530 XX= -8.0533 YX= -27.6845 ZX= -74.1229 XY= -27.6924 YY= 20.5974 ZY= 93.6467 XZ= -74.0179 YZ= 93.7103 ZZ= 232.8312 Eigenvalues: -29.0887 -14.8297 289.2938 32 H Isotropic = 23.9561 Anisotropy = 4.4820 XX= 21.9819 YX= -0.3442 ZX= -2.2044 XY= -0.2518 YY= 24.1320 ZY= 0.3589 XZ= -2.3779 YZ= 0.5798 ZZ= 25.7543 Eigenvalues: 20.8989 24.0253 26.9441 33 H Isotropic = 23.0551 Anisotropy = 7.4947 XX= 21.3190 YX= -2.9898 ZX= -2.5525 XY= -2.1495 YY= 24.9063 ZY= 2.7247 XZ= -2.4299 YZ= 1.3964 ZZ= 22.9401 Eigenvalues: 19.3083 21.8055 28.0516 34 H Isotropic = 25.4360 Anisotropy = 9.2011 XX= 26.4919 YX= -0.8087 ZX= 4.4319 XY= -0.0335 YY= 23.1577 ZY= -0.9775 XZ= 5.3556 YZ= -0.7714 ZZ= 26.6584 Eigenvalues: 21.6136 23.1243 31.5700 35 H Isotropic = 23.7468 Anisotropy = 4.8326 XX= 22.1457 YX= -1.3422 ZX= 1.7720 XY= 0.5208 YY= 26.8489 ZY= 0.6302 XZ= 1.6251 YZ= -1.5224 ZZ= 22.2458 Eigenvalues: 20.4964 23.7755 26.9685 36 H Isotropic = 22.7793 Anisotropy = 12.6724 XX= 17.6890 YX= -0.1255 ZX= -4.3638 XY= 0.1083 YY= 20.1116 ZY= -1.9010 XZ= -1.4857 YZ= 0.2852 ZZ= 30.5373 Eigenvalues: 17.0439 20.0664 31.2276 37 H Isotropic = 22.8030 Anisotropy = 8.9255 XX= 18.3171 YX= -1.1945 ZX= -1.8838 XY= -0.4629 YY= 21.9901 ZY= 1.1507 XZ= -2.5233 YZ= 0.7331 ZZ= 28.1019 Eigenvalues: 17.7529 21.9029 28.7534 38 H Isotropic = 23.3676 Anisotropy = 8.6403 XX= 18.2799 YX= -0.3694 ZX= -2.3849 XY= -0.2575 YY= 23.2749 ZY= 0.1063 XZ= -2.6296 YZ= -0.1778 ZZ= 28.5481 Eigenvalues: 17.6828 23.2922 29.1278 39 H Isotropic = 23.5364 Anisotropy = 6.1888 XX= 19.8946 YX= -1.0134 ZX= -1.4881 XY= -0.8396 YY= 26.1247 ZY= 1.4766 XZ= -1.4308 YZ= 2.1718 ZZ= 24.5899 Eigenvalues: 19.4523 23.4945 27.6623 40 H Isotropic = 23.5072 Anisotropy = 6.6944 XX= 19.8271 YX= 0.0861 ZX= -2.0408 XY= -0.0982 YY= 23.4388 ZY= -0.6890 XZ= -1.8374 YZ= -1.4543 ZZ= 27.2555 Eigenvalues: 19.3343 23.2172 27.9701 41 H Isotropic = 22.7346 Anisotropy = 8.7009 XX= 17.0853 YX= -1.2662 ZX= -3.1395 XY= -1.1848 YY= 24.9880 ZY= 2.5876 XZ= -2.5221 YZ= 1.6330 ZZ= 26.1304 Eigenvalues: 16.2294 23.4391 28.5351 42 H Isotropic = 26.2047 Anisotropy = 6.2336 XX= 25.0993 YX= 2.0788 ZX= -0.1389 XY= 1.1214 YY= 29.3764 ZY= 1.1464 XZ= -0.9928 YZ= 2.6988 ZZ= 24.1384 Eigenvalues: 22.9436 25.3101 30.3604 43 H Isotropic = 27.0847 Anisotropy = 5.3908 XX= 28.0411 YX= -2.1648 ZX= 1.6502 XY= -1.2470 YY= 24.2808 ZY= -0.7437 XZ= 1.3832 YZ= -1.5967 ZZ= 28.9324 Eigenvalues: 23.5592 27.0165 30.6786 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 -- -89.11808 -24.79668 -24.79433 -19.27433 -14.49817 Alpha occ. eigenvalues -- -14.44030 -14.42787 -14.41351 -14.39611 -10.35278 Alpha occ. eigenvalues -- -10.34189 -10.32565 -10.32085 -10.31877 -10.31783 Alpha occ. eigenvalues -- -10.30553 -10.30403 -10.30111 -10.29973 -10.29233 Alpha occ. eigenvalues -- -10.28746 -10.28278 -10.28004 -10.27656 -10.27528 Alpha occ. eigenvalues -- -10.27293 -10.26742 -10.25539 -10.24716 -10.22671 Alpha occ. eigenvalues -- -8.08549 -6.02225 -6.01859 -6.01661 -1.25579 Alpha occ. eigenvalues -- -1.24724 -1.12198 -1.10777 -1.03571 -0.94760 Alpha occ. eigenvalues -- -0.94211 -0.91901 -0.90025 -0.87912 -0.86806 Alpha occ. eigenvalues -- -0.86528 -0.83625 -0.80342 -0.80182 -0.77514 Alpha occ. eigenvalues -- -0.76607 -0.74616 -0.69706 -0.68630 -0.65905 Alpha occ. eigenvalues -- -0.65624 -0.64037 -0.63311 -0.62643 -0.61578 Alpha occ. eigenvalues -- -0.60231 -0.59077 -0.57326 -0.56764 -0.55388 Alpha occ. eigenvalues -- -0.54630 -0.53734 -0.52435 -0.51704 -0.51336 Alpha occ. eigenvalues -- -0.49928 -0.48860 -0.48409 -0.47919 -0.47620 Alpha occ. eigenvalues -- -0.47369 -0.46292 -0.46074 -0.45402 -0.45172 Alpha occ. eigenvalues -- -0.44277 -0.44079 -0.43652 -0.43162 -0.42924 Alpha occ. eigenvalues -- -0.42405 -0.40522 -0.40396 -0.39116 -0.38937 Alpha occ. eigenvalues -- -0.38657 -0.38190 -0.37647 -0.36419 -0.35625 Alpha occ. eigenvalues -- -0.34853 -0.34054 -0.33915 -0.33043 -0.32550 Alpha occ. eigenvalues -- -0.30777 -0.29716 -0.29486 -0.28255 -0.27317 Alpha occ. eigenvalues -- -0.26883 -0.24683 -0.19623 Alpha virt. eigenvalues -- -0.15786 -0.07606 -0.02727 -0.01674 0.00136 Alpha virt. eigenvalues -- 0.00694 0.01063 0.01461 0.03163 0.03571 Alpha virt. eigenvalues -- 0.05649 0.06548 0.08400 0.10159 0.10349 Alpha virt. eigenvalues -- 0.10916 0.11801 0.12909 0.14081 0.14318 Alpha virt. eigenvalues -- 0.15010 0.15472 0.15918 0.16722 0.17128 Alpha virt. eigenvalues -- 0.17719 0.17768 0.18048 0.18515 0.19283 Alpha virt. eigenvalues -- 0.20174 0.20531 0.21045 0.22139 0.22517 Alpha virt. eigenvalues -- 0.23353 0.24173 0.25063 0.25943 0.27044 Alpha virt. eigenvalues -- 0.27485 0.28728 0.29540 0.30351 0.31119 Alpha virt. eigenvalues -- 0.32361 0.32996 0.34405 0.34954 0.35500 Alpha virt. eigenvalues -- 0.36395 0.37513 0.38793 0.40276 0.40565 Alpha virt. eigenvalues -- 0.41547 0.43806 0.44847 0.45649 0.47308 Alpha virt. eigenvalues -- 0.48182 0.48733 0.49619 0.49987 0.50325 Alpha virt. eigenvalues -- 0.50929 0.51883 0.52593 0.53555 0.54010 Alpha virt. eigenvalues -- 0.54195 0.54434 0.55048 0.55299 0.56004 Alpha virt. eigenvalues -- 0.56606 0.56875 0.57873 0.58035 0.58306 Alpha virt. eigenvalues -- 0.59087 0.59605 0.59830 0.60102 0.60347 Alpha virt. eigenvalues -- 0.61091 0.61951 0.62483 0.62832 0.62962 Alpha virt. eigenvalues -- 0.64341 0.64817 0.65423 0.66075 0.66309 Alpha virt. eigenvalues -- 0.66807 0.67196 0.67435 0.67902 0.68900 Alpha virt. eigenvalues -- 0.70700 0.70904 0.71351 0.71939 0.72652 Alpha virt. eigenvalues -- 0.72930 0.73402 0.74314 0.75024 0.76100 Alpha virt. eigenvalues -- 0.76612 0.77595 0.77854 0.78150 0.78834 Alpha virt. eigenvalues -- 0.79350 0.79606 0.80126 0.80640 0.81100 Alpha virt. eigenvalues -- 0.82411 0.82909 0.83579 0.83787 0.84110 Alpha virt. eigenvalues -- 0.84755 0.85203 0.86203 0.86730 0.87031 Alpha virt. eigenvalues -- 0.87466 0.88138 0.88656 0.88990 0.89438 Alpha virt. eigenvalues -- 0.90539 0.90674 0.90995 0.92144 0.92956 Alpha virt. eigenvalues -- 0.93369 0.94528 0.94994 0.95521 0.96949 Alpha virt. eigenvalues -- 0.97794 0.98705 0.99426 1.00065 1.01227 Alpha virt. eigenvalues -- 1.02033 1.03079 1.04574 1.05890 1.06637 Alpha virt. eigenvalues -- 1.08193 1.10515 1.11598 1.11978 1.13178 Alpha virt. eigenvalues -- 1.13610 1.15659 1.16733 1.16864 1.18446 Alpha virt. eigenvalues -- 1.19867 1.20713 1.21848 1.22944 1.23209 Alpha virt. eigenvalues -- 1.24293 1.24590 1.25407 1.26014 1.28150 Alpha virt. eigenvalues -- 1.28323 1.29998 1.30521 1.31011 1.31588 Alpha virt. eigenvalues -- 1.32080 1.33741 1.34981 1.35800 1.35983 Alpha virt. eigenvalues -- 1.36740 1.36971 1.37470 1.37950 1.38708 Alpha virt. eigenvalues -- 1.39494 1.40620 1.41647 1.42588 1.43060 Alpha virt. eigenvalues -- 1.44092 1.44961 1.46245 1.47005 1.47606 Alpha virt. eigenvalues -- 1.47968 1.49322 1.50172 1.50376 1.51007 Alpha virt. eigenvalues -- 1.52151 1.52347 1.53739 1.54432 1.55553 Alpha virt. eigenvalues -- 1.58203 1.58920 1.61973 1.62923 1.64524 Alpha virt. eigenvalues -- 1.66751 1.67324 1.69149 1.70878 1.72224 Alpha virt. eigenvalues -- 1.73242 1.75017 1.76181 1.76755 1.77418 Alpha virt. eigenvalues -- 1.78123 1.78816 1.79570 1.80402 1.81285 Alpha virt. eigenvalues -- 1.82134 1.82553 1.83592 1.83984 1.84930 Alpha virt. eigenvalues -- 1.85930 1.87558 1.88406 1.88842 1.89195 Alpha virt. eigenvalues -- 1.89851 1.91634 1.91860 1.92406 1.92646 Alpha virt. eigenvalues -- 1.93508 1.93555 1.95405 1.95650 1.96430 Alpha virt. eigenvalues -- 1.96482 1.97367 1.97466 1.98849 2.00185 Alpha virt. eigenvalues -- 2.00796 2.01636 2.02963 2.03453 2.03893 Alpha virt. eigenvalues -- 2.05274 2.05612 2.06418 2.06974 2.07693 Alpha virt. eigenvalues -- 2.08993 2.10151 2.10657 2.11293 2.12063 Alpha virt. eigenvalues -- 2.13372 2.13606 2.15396 2.16627 2.17451 Alpha virt. eigenvalues -- 2.19462 2.20627 2.22667 2.23433 2.25013 Alpha virt. eigenvalues -- 2.25205 2.26094 2.27064 2.28209 2.28656 Alpha virt. eigenvalues -- 2.28840 2.30281 2.31101 2.31401 2.32014 Alpha virt. eigenvalues -- 2.32779 2.33333 2.34899 2.36084 2.37317 Alpha virt. eigenvalues -- 2.38318 2.39339 2.39622 2.40123 2.40840 Alpha virt. eigenvalues -- 2.42643 2.43471 2.44071 2.44871 2.45459 Alpha virt. eigenvalues -- 2.47817 2.47875 2.48969 2.49757 2.50004 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-0.000000 -0.000001 -0.000025 0.000000 0.467368 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000197 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005034 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005193 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000075 42 H 0.000000 -0.000020 -0.000090 0.000001 -0.000000 0.000440 43 H 0.000000 0.000005 0.001068 -0.000006 -0.000000 0.000129 37 38 39 40 41 42 1 S -0.027477 0.000008 -0.000000 -0.000000 0.000087 -0.000025 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 0.013458 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002869 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000197 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000174 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004719 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028730 9 N 0.003746 0.000023 0.000001 -0.000003 0.015332 0.000002 10 N 0.000000 -0.000000 0.000526 0.000504 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000061 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003824 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374057 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029339 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006014 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000046 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 0.000101 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000942 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000034 -0.000686 22 C 0.002634 -0.000002 -0.000000 0.000000 -0.000294 0.000172 23 C 0.361596 0.004157 0.000005 0.000001 0.000562 0.000000 24 C -0.006341 -0.010142 -0.000166 -0.000158 -0.011047 0.000000 25 C -0.004629 -0.035376 0.002633 0.002779 -0.038392 0.000000 26 C 0.002247 0.374305 -0.027338 0.000462 0.004210 0.000000 27 C 0.000073 -0.029677 0.380523 0.003760 0.000432 -0.000000 28 C 0.000001 0.003358 -0.037854 -0.038870 0.003422 0.000000 29 C 0.000001 0.000495 0.003679 0.381224 -0.031937 -0.000000 30 C -0.000165 0.004177 0.000527 -0.027230 0.378465 -0.000000 31 C 0.000000 -0.000197 -0.005034 -0.005193 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000440 37 H 0.440282 0.002601 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002601 0.528327 -0.004094 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004094 0.507699 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.507440 -0.003945 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003945 0.505999 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483292 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017076 43 1 S 0.000956 2 F -0.000000 3 F 0.000157 4 O -0.001424 5 H -0.000299 6 N 0.000116 7 N 0.002513 8 N -0.036765 9 N -0.000024 10 N 0.000000 11 C -0.000211 12 C -0.000919 13 C 0.387187 14 C -0.041081 15 C 0.005912 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000012 21 C -0.002343 22 C 0.001014 23 C -0.000002 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 0.000005 33 H 0.001068 34 H -0.000006 35 H -0.000000 36 H 0.000129 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017076 43 H 0.507373 Mulliken charges: 1 1 S 0.422165 2 F -0.301531 3 F -0.313133 4 O -0.565277 5 H 0.353736 6 N -0.511787 7 N -0.280407 8 N -0.304631 9 N -0.496717 10 N -0.513979 11 C 0.188704 12 C 0.284011 13 C -0.072006 14 C 0.147684 15 C -0.014656 16 C -0.236362 17 C 0.352958 18 C -0.234066 19 C -0.166506 20 C 0.304613 21 C -0.072537 22 C 0.042025 23 C -0.360269 24 C 0.289434 25 C 0.047292 26 C -0.151109 27 C -0.113969 28 C 0.039929 29 C -0.107627 30 C -0.133592 31 C 0.281044 32 H 0.165548 33 H 0.186491 34 H 0.158310 35 H 0.154006 36 H 0.216647 37 H 0.225519 38 H 0.162148 39 H 0.179006 40 H 0.179340 41 H 0.177359 42 H 0.198490 43 H 0.193702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.422165 2 F -0.301531 3 F -0.313133 4 O -0.211541 6 N -0.511787 7 N -0.280407 8 N -0.304631 9 N -0.496717 10 N -0.513979 11 C 0.354252 12 C 0.470502 13 C 0.320186 14 C 0.147684 15 C -0.014656 16 C -0.078052 17 C 0.352958 18 C -0.080060 19 C -0.166506 20 C 0.304613 21 C 0.144109 22 C 0.042025 23 C -0.134750 24 C 0.289434 25 C 0.047292 26 C 0.011040 27 C 0.065038 28 C 0.039929 29 C 0.071712 30 C 0.043767 31 C 0.281044 Electronic spatial extent (au): = 101854.5967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3076 Y= -8.8529 Z= 5.9303 Tot= 10.6601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8541 YY= -307.7551 ZZ= -182.2627 XY= -7.9243 XZ= 37.0324 YZ= -35.6337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.4365 YY= -83.4645 ZZ= 42.0280 XY= -7.9243 XZ= 37.0324 YZ= -35.6337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.8365 YYY= -5553.0904 ZZZ= -5096.9591 XYY= -520.9064 XXY= -1394.4302 XXZ= -1157.0616 XZZ= 51.1016 YZZ= -2267.0221 YYZ= -2000.3798 XYZ= 194.8375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7823.4457 YYYY= -79833.0699 ZZZZ= -108515.9924 XXXY= -8332.2607 XXXZ= -5429.6766 YYYX= -10123.9854 YYYZ= -37358.2226 ZZZX= -1096.5980 ZZZY= -50662.7059 XXYY= -12346.3642 XXZZ= -12478.2280 YYZZ= -34954.7985 XXYZ= -9033.1410 YYXZ= -893.4020 ZZXY= -7.7622 N-N= 2.805493928429D+03 E-N=-9.715570822981D+03 KE= 1.740988399240D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\30-Jun-2023\0\\# PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf=(cpc m, solvent=chloroform)\\isavuconazole_2113413_PBE1PBE_chloroform_NMR\\ 0,1\S,0,2.196439,5.350187,7.723159\F,0,-0.349432,7.412048,1.489263\F,0 ,2.971408,10.154755,4.811136\O,0,2.745306,5.923762,5.047992\H,0,1.7986 17,5.737171,4.995728\N,0,5.143333,6.097605,1.608031\N,0,4.904028,8.155 713,2.515014\N,0,4.750548,7.200102,3.456648\N,0,1.891738,7.720058,8.74 8354\N,0,-0.117099,9.163169,15.934888\C,0,5.13781,7.444167,1.42836\C,0 ,4.891386,5.983089,2.897811\C,0,4.430255,7.545448,4.817263\C,0,2.93506 ,7.315246,5.140263\C,0,2.024677,8.095441,4.133444\C,0,1.202129,7.39242 3,3.247961\C,0,0.43522,8.101055,2.335391\C,0,0.406705,9.497958,2.32626 4\C,0,1.25313,10.175422,3.178919\C,0,2.059727,9.487344,4.041067\C,0,2. 584425,7.837525,6.4752\C,0,2.2166,7.116234,7.59741\C,0,1.753631,5.4982 27,9.345097\C,0,1.639253,6.840776,9.727413\C,0,1.264652,7.316666,11.06 7937\C,0,1.062254,6.429264,12.132882\C,0,0.706641,6.900058,13.386423\C ,0,0.548779,8.27665,13.592383\C,0,0.75107,9.173224,12.534586\C,0,1.105 975,8.692031,11.285526\C,0,0.181532,8.766091,14.884558\H,0,5.317193,7. 9155,0.471508\H,0,4.802881,5.067296,3.464004\H,0,1.185816,6.309777,3.2 05631\H,0,-0.324348,9.998867,1.692545\H,0,2.602152,8.914917,6.603878\H ,0,1.58901,4.61606,9.948804\H,0,1.185115,5.360344,11.995481\H,0,0.5519 33,6.208746,14.207484\H,0,0.628559,10.238485,12.697435\H,0,1.264161,9. 377131,10.460257\H,0,4.68627,8.593304,4.959631\H,0,5.020465,6.926665,5 .497964\\Version=ES64L-G16RevA.03\HF=-1753.0957088\RMSD=4.594e-09\Dipo le=0.1210182,-3.4830118,2.3331741\Quadrupole=30.8070131,-62.0537795,31 .2467663,-5.8915305,27.5326524,-26.4928065\PG=C01 [X(C21H13F2N5O1S1)]\ \@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 26 minutes 33.2 seconds. Elapsed time: 0 days 0 hours 6 minutes 48.8 seconds. File lengths (MBytes): RWF= 262 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:49:36 2023.