Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_chloroform_NMR.com Output=isavuconazole_2113413_B3LYP_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2248.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= 2250. 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=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=-5/1,2,3,8; 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_B3LYP_chloroform_NMR ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17762 5.32834 7.73025 F -0.35183 7.4421 1.38379 F 2.91214 10.17884 4.8077 O 2.68387 5.92212 5.01541 H 1.73443 5.7315 4.97936 N 5.24611 6.05635 1.64841 N 4.96258 8.13491 2.51894 N 4.76085 7.18199 3.47349 N 1.86177 7.71435 8.75643 N -0.06336 9.16512 15.99289 C 5.24918 7.40704 1.45083 C 4.93172 5.95499 2.93008 C 4.3897 7.54747 4.82579 C 2.87474 7.32553 5.11817 C 1.98426 8.11185 4.08571 C 1.1755 7.41472 3.17789 C 0.4274 8.1318 2.25101 C 0.40946 9.53127 2.23537 C 1.23982 10.20324 3.11396 C 2.01854 9.50737 3.99876 C 2.52015 7.83787 6.46547 C 2.17987 7.11403 7.59582 C 1.75208 5.48705 9.36833 C 1.62945 6.83342 9.74703 C 1.26805 7.31326 11.09529 C 1.07653 6.42484 12.16717 C 0.73417 6.89644 13.42772 C 0.57735 8.27673 13.63858 C 0.76844 9.17422 12.57381 C 1.11025 8.69244 11.3177 C 0.22386 8.76729 14.93768 H 5.47434 7.86538 0.49765 H 4.81706 5.04423 3.49857 H 1.15229 6.33318 3.13745 H -0.29257 10.0377 1.57492 H 2.52138 8.91436 6.59258 H 1.60446 4.60867 9.98024 H 1.19685 5.35633 12.02891 H 0.589 6.2041 14.24919 H 0.64784 10.23932 12.73681 H 1.25818 9.3794 10.49329 H 4.64174 8.5964 4.96133 H 4.95973 6.93842 5.53121 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177624 5.328342 7.730249 2 9 0 -0.351828 7.442096 1.383786 3 9 0 2.912139 10.178842 4.807695 4 8 0 2.683872 5.922121 5.015413 5 1 0 1.734426 5.731503 4.979356 6 7 0 5.246112 6.056354 1.648414 7 7 0 4.962581 8.134913 2.518943 8 7 0 4.760850 7.181993 3.473490 9 7 0 1.861770 7.714352 8.756435 10 7 0 -0.063360 9.165120 15.992892 11 6 0 5.249177 7.407038 1.450833 12 6 0 4.931716 5.954993 2.930078 13 6 0 4.389701 7.547474 4.825794 14 6 0 2.874743 7.325532 5.118169 15 6 0 1.984256 8.111852 4.085712 16 6 0 1.175501 7.414722 3.177893 17 6 0 0.427404 8.131803 2.251010 18 6 0 0.409455 9.531272 2.235373 19 6 0 1.239816 10.203237 3.113963 20 6 0 2.018539 9.507367 3.998762 21 6 0 2.520154 7.837871 6.465465 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752079 5.487048 9.368331 24 6 0 1.629448 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095294 26 6 0 1.076534 6.424844 12.167170 27 6 0 0.734173 6.896441 13.427721 28 6 0 0.577354 8.276728 13.638579 29 6 0 0.768436 9.174220 12.573805 30 6 0 1.110250 8.692439 11.317701 31 6 0 0.223861 8.767287 14.937680 32 1 0 5.474341 7.865378 0.497648 33 1 0 4.817063 5.044234 3.498565 34 1 0 1.152291 6.333180 3.137450 35 1 0 -0.292568 10.037704 1.574915 36 1 0 2.521375 8.914362 6.592579 37 1 0 1.604456 4.608671 9.980241 38 1 0 1.196853 5.356326 12.028911 39 1 0 0.589003 6.204101 14.249188 40 1 0 0.647837 10.239317 12.736807 41 1 0 1.258180 9.379400 10.493294 42 1 0 4.641740 8.596396 4.961331 43 1 0 4.959728 6.938419 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710358 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495187 4.603835 0.969063 0.000000 6 N 6.850864 5.772975 5.694154 4.233175 4.851045 7 N 6.541448 5.478277 3.690575 4.039966 4.717096 8 N 5.313104 5.529375 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267814 10 N 9.381585 14.713191 11.618514 11.771549 11.675604 11 C 7.292906 5.601516 4.940968 4.635946 5.254652 12 C 5.569502 5.702485 5.044307 3.066350 3.804228 13 C 4.272434 5.860087 3.017882 2.363806 3.220531 14 C 3.361206 4.936594 2.870396 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479663 2.554814 16 C 5.106973 2.356333 3.648633 2.807048 2.528021 17 C 6.398806 1.354613 4.111072 4.197174 3.861815 18 C 7.140357 2.381052 3.646864 5.091912 4.870650 19 C 6.778951 3.626395 2.380333 4.901914 4.870394 20 C 5.604779 4.089264 1.379773 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886721 2.992605 23 C 1.699879 8.485375 6.645154 4.472742 4.395813 24 C 2.575492 8.616248 6.101977 4.932591 4.894480 25 C 4.011328 9.846521 7.102712 6.395684 6.334363 26 C 4.701168 10.925035 8.463086 7.347373 7.251084 27 C 6.083064 12.105103 9.477475 8.690084 8.586761 28 C 6.794278 12.318277 9.330261 9.183713 9.099403 29 C 6.343234 11.378566 8.118940 8.448333 8.394111 30 C 5.032519 10.118483 6.916385 7.061854 7.023628 31 C 8.221350 13.630686 10.575250 10.611221 10.519791 32 H 8.343585 5.908355 5.522092 5.654482 6.214989 33 H 4.995448 6.077785 5.630875 2.760800 3.488228 34 H 4.811944 2.562695 4.547076 2.457937 2.023243 35 H 8.134376 2.603310 4.554221 6.134676 5.851691 36 H 3.777830 6.128163 2.222030 3.386350 3.654089 37 H 2.430825 9.260366 7.713110 5.247838 5.127036 38 H 4.409216 10.957533 8.851261 7.191697 7.079970 39 H 6.766627 12.959026 10.504157 9.472623 9.352279 40 H 7.177990 11.735198 8.246304 9.077640 9.037650 41 H 4.989075 9.451371 5.975008 6.632688 6.628535 42 H 4.941554 6.250357 2.349310 3.314803 4.081717 43 H 3.894639 6.757770 3.900825 2.545276 3.487659 6 7 8 9 10 6 N 0.000000 7 N 2.271259 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978410 6.049593 0.000000 10 N 15.608298 14.417653 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058585 15.581572 12 C 1.323549 2.218566 1.352783 6.816623 14.348965 13 C 3.612841 2.448436 1.449156 4.676347 12.130565 14 C 4.390148 3.430764 2.506586 3.796614 11.413857 15 C 4.561272 3.365370 2.991476 4.689207 12.127780 16 C 4.555694 3.910865 3.605034 5.628577 12.993185 17 C 5.281151 4.543086 4.601668 6.674745 13.789413 18 C 5.984382 4.770869 5.097714 6.923487 13.770510 19 C 5.949360 4.300115 4.653478 6.198295 12.986253 20 C 5.277391 3.569437 3.633668 5.086741 12.178284 21 C 5.814519 4.650669 3.795103 2.386895 9.960321 22 C 6.774374 5.878806 4.864121 1.344844 8.930279 23 C 8.492908 8.014526 6.831888 2.312430 7.791588 24 C 8.903462 8.065287 7.020288 1.345839 6.878462 25 C 10.327069 9.374354 8.385035 2.446150 5.402638 26 C 11.321016 10.541062 9.472462 3.729952 4.841964 27 C 12.641812 11.764977 10.741619 4.874563 3.516115 28 C 13.057236 11.953938 11.046679 5.079500 2.596641 29 C 12.212078 10.944006 10.135288 4.230710 3.518824 30 C 10.842021 9.621301 8.782937 2.842801 4.843366 31 C 14.462944 13.307156 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135557 9.015600 16.506303 33 H 2.152099 3.245479 2.138645 6.596096 14.032407 34 H 4.365001 4.259942 3.722245 5.829579 13.219685 35 H 6.821549 5.668191 6.107103 7.849418 14.446176 36 H 6.327493 4.812644 4.212489 2.560737 9.752416 37 H 9.207431 8.909678 7.676107 3.348009 7.726242 38 H 11.164285 10.599092 9.446182 4.087970 5.639875 39 H 13.434657 12.667078 11.596389 5.837048 3.497673 40 H 12.711954 11.289388 10.586461 4.867488 3.501684 41 H 10.255639 8.880406 8.147082 2.480602 5.660209 42 H 4.218115 2.506225 2.056306 4.786340 12.006530 43 H 3.992014 3.241199 2.081610 4.538885 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534465 0.000000 14 C 4.369661 3.301099 1.558794 0.000000 15 C 4.254299 3.830803 2.579227 1.573923 0.000000 16 C 4.424662 4.037496 3.614455 2.580707 1.401503 17 C 4.941160 5.048610 4.761381 3.854885 2.406308 18 C 5.343293 5.807171 5.146658 4.387875 2.813984 19 C 5.163304 5.631298 4.461526 3.869239 2.423299 20 C 4.619561 4.716784 3.185525 2.597414 1.398641 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539418 3.569911 2.581925 3.654420 23 C 8.865824 7.195844 5.642433 4.764900 5.903352 24 C 9.069637 7.625445 5.687477 4.818636 5.814702 25 C 10.434263 9.051968 7.007583 6.189318 7.091188 26 C 11.541903 10.020332 8.132231 7.330294 8.305415 27 C 12.809833 11.344876 9.369092 8.591555 9.503319 28 C 13.081416 11.790798 9.629693 8.875819 9.657320 29 C 12.121076 10.986255 8.705834 7.964966 8.640287 30 C 10.776737 9.615063 7.362785 6.589087 7.307710 31 C 14.456802 13.200583 11.004199 10.272713 11.013346 32 H 1.081358 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405884 4.216612 34 H 4.558763 3.803956 3.847836 2.806217 2.180606 35 H 6.135694 6.767432 6.220378 5.471964 3.898325 36 H 6.012527 5.289756 2.912139 2.196164 2.686429 37 H 9.688429 7.911260 6.554577 5.712679 6.867459 38 H 11.511841 9.853749 8.178038 7.379122 8.444367 39 H 13.673411 12.126148 10.249405 9.479331 10.434677 40 H 12.512687 11.527315 9.155965 8.455347 9.008528 41 H 10.078907 9.078748 6.729259 5.976924 6.571984 42 H 3.755948 3.344710 1.087259 2.182194 2.839668 43 H 4.117387 2.780973 1.092471 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368764 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020506 22 C 4.540624 5.716120 6.140998 5.523946 4.323534 23 C 6.509216 7.707513 8.308879 7.849966 6.713139 24 C 6.610408 7.702011 8.074139 7.450168 6.351686 25 C 7.918592 8.921774 9.173602 8.488488 7.465797 26 C 9.044156 10.082922 10.427631 9.811395 8.781356 27 C 10.272408 11.248960 11.502888 10.842702 9.867715 28 C 10.513172 11.389478 11.473237 10.719974 9.824335 29 C 9.567899 10.380897 10.350823 9.527313 8.672088 30 C 8.239739 9.109636 9.147865 8.342698 7.419971 31 C 11.875506 12.704207 12.726615 11.953845 11.109839 32 H 5.085944 5.349470 5.607848 5.499263 5.186183 33 H 4.356951 5.509862 6.415308 6.289668 5.291643 34 H 1.082547 2.132201 3.404900 3.871118 3.401133 35 H 3.406582 2.146607 1.088813 2.178135 3.390797 36 H 3.964893 4.883271 4.881191 3.924839 2.707838 37 H 7.370879 8.575484 9.254351 8.864418 7.742530 38 H 9.087242 10.193266 10.675371 10.147447 9.076872 39 H 11.152720 12.153124 12.467319 11.849468 10.863994 40 H 9.981463 10.697764 10.527976 9.641103 8.875134 41 H 7.575083 8.377466 8.302810 7.425198 6.540143 42 H 4.073305 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720651 6.187926 5.508164 4.195055 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813521 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621800 2.559635 1.476034 0.000000 26 C 6.048977 4.752848 3.028089 2.515898 1.405301 27 C 7.249071 6.012358 4.416013 3.788535 2.428780 28 C 7.444503 6.358842 5.234244 4.281846 2.805999 29 C 6.493548 5.569280 4.983759 3.769794 2.428742 30 C 5.124677 4.181850 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641767 5.714751 4.238921 32 H 6.659040 7.861432 9.909627 10.069714 11.415247 33 H 4.677894 5.293989 6.636593 7.239155 8.686443 34 H 3.900106 4.641413 6.316610 6.645632 8.018805 35 H 6.055423 7.135276 9.253453 8.985821 10.024756 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237082 2.944707 38 H 6.233869 4.869099 2.721038 2.752444 2.169398 39 H 8.184430 6.901168 5.068498 4.663478 3.411506 40 H 6.971531 6.208407 5.928747 4.637074 3.411898 41 H 4.493584 3.791673 4.081652 2.678946 2.152080 42 H 2.709042 3.898557 6.118810 5.923248 7.117146 43 H 2.762854 3.467137 5.207588 5.373536 6.687902 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421719 2.796288 2.417285 1.388073 0.000000 31 C 3.726904 2.457735 1.432923 2.459687 3.727672 32 H 12.553628 13.805608 14.029745 13.026595 11.696276 33 H 9.541612 10.894439 11.456179 10.761419 9.390887 34 H 9.030503 10.314154 10.694935 9.862233 8.513776 35 H 11.274886 12.304907 12.222512 11.083633 9.934763 36 H 6.273861 7.347466 7.337023 6.238220 4.936325 37 H 2.891340 4.228049 5.281384 5.316930 4.325529 38 H 1.084123 2.131360 3.391690 3.880305 3.412180 39 H 2.149701 1.084074 2.160732 3.414778 3.880353 40 H 3.880525 3.414621 2.160999 1.084226 2.149539 41 H 3.400626 3.879501 3.401798 2.147201 1.083257 42 H 8.327692 9.478327 9.587286 8.560732 7.272144 43 H 7.705770 8.956111 9.312662 8.494931 7.167881 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291153 3.901582 0.000000 35 H 13.432950 6.255937 7.398885 4.272310 0.000000 36 H 8.656842 6.853361 5.460860 4.524910 5.861495 37 H 6.616368 10.747173 7.247253 7.071221 10.184430 38 H 4.587189 12.552381 9.272008 8.945072 11.550745 39 H 2.679043 14.687792 11.610240 11.126755 13.270677 40 H 2.681505 13.368909 11.389313 10.375935 11.203251 41 H 4.604027 10.953594 8.965799 7.962356 9.076104 42 H 10.912122 4.599139 3.845553 4.541469 6.155695 43 H 10.689005 5.144011 2.782075 4.537950 7.269420 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630813 2.218598 0.000000 39 H 8.348846 4.669095 2.453127 0.000000 40 H 6.558749 6.341762 4.964488 4.309725 0.000000 41 H 4.126439 4.810716 4.306623 4.963573 2.478977 42 H 2.694071 7.093413 8.503881 10.412110 8.894295 43 H 3.313067 6.039821 7.673483 9.779855 9.022690 41 42 43 41 H 0.000000 42 H 6.531783 0.000000 43 H 6.654480 1.781788 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): 0.3098986 0.0577927 0.0546318 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 2787.4045960896 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= 4.03D-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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1993 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 948 578. EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 20 cycles NFock= 20 Conv=0.37D-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 0.31137259D-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= 1.66D+03 1.54D+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= 4.13D+01 5.41D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.05D-01 2.81D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 9.55D-03 5.32D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 9.47D-05 2.88D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 3.76D-07 2.37D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 1.80D-09 1.22D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.06D-11 7.46D-07. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 5.55D-14 5.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 = 189.6880 Anisotropy = 315.9363 XX= 371.3696 YX= -25.8628 ZX= 102.8958 XY= 19.4851 YY= 103.2637 ZY= -82.4523 XZ= 79.7373 YZ= -42.6428 ZZ= 94.4306 Eigenvalues: 23.0176 145.7341 400.3122 2 F Isotropic = 290.5174 Anisotropy = 59.8227 XX= 328.6463 YX= 3.3430 ZX= 3.4009 XY= 6.4824 YY= 246.8205 ZY= 18.1862 XZ= -18.5429 YZ= 45.4774 ZZ= 296.0854 Eigenvalues: 230.5900 310.5630 330.3992 3 F Isotropic = 300.9758 Anisotropy = 103.0133 XX= 324.8770 YX= -39.4567 ZX= -22.4880 XY= 22.5353 YY= 273.8467 ZY= 24.9726 XZ= -60.4590 YZ= 60.2799 ZZ= 304.2038 Eigenvalues: 239.6154 293.6607 369.6514 4 O Isotropic = 262.4887 Anisotropy = 73.1071 XX= 302.4205 YX= 22.2477 ZX= 21.5759 XY= 3.7255 YY= 240.1175 ZY= -11.1569 XZ= 23.8792 YZ= -16.0234 ZZ= 244.9280 Eigenvalues: 221.0892 255.1501 311.2267 5 H Isotropic = 29.5642 Anisotropy = 13.9698 XX= 35.4944 YX= 7.3132 ZX= 1.7049 XY= 4.4503 YY= 27.8394 ZY= -1.2772 XZ= 3.3057 YZ= -1.2793 ZZ= 25.3587 Eigenvalues: 22.5909 27.2243 38.8774 6 N Isotropic = 2.7022 Anisotropy = 339.2139 XX= 210.3477 YX= 0.3114 ZX= 75.2682 XY= 3.7085 YY= -112.0305 ZY= 37.3705 XZ= 75.9568 YZ= 62.7353 ZZ= -90.2106 Eigenvalues: -158.6157 -62.1225 228.8448 7 N Isotropic = -39.8046 Anisotropy = 290.3432 XX= 133.4134 YX= -7.3122 ZX= 84.5742 XY= -12.3223 YY= -100.1367 ZY= 81.9186 XZ= 72.2036 YZ= 59.9874 ZZ= -152.6905 Eigenvalues: -216.3957 -56.7757 153.7575 8 N Isotropic = 46.1911 Anisotropy = 131.1730 XX= 122.1054 YX= 7.0895 ZX= 46.8090 XY= 3.8328 YY= 63.0327 ZY= -9.8859 XZ= 44.2192 YZ= -20.3675 ZZ= -46.5650 Eigenvalues: -60.1423 65.0757 133.6397 9 N Isotropic = -90.5126 Anisotropy = 457.9602 XX= 175.7952 YX= 0.7533 ZX= 153.4857 XY= -0.7619 YY= -69.8824 ZY= 28.5324 XZ= 149.0429 YZ= 50.9292 ZZ= -377.4506 Eigenvalues: -420.3373 -65.9947 214.7942 10 N Isotropic = -7.0227 Anisotropy = 373.1418 XX= -118.3874 YX= -31.8495 ZX= -85.8677 XY= -32.1375 YY= -78.7268 ZY= 112.2522 XZ= -85.8656 YZ= 112.1788 ZZ= 176.0460 Eigenvalues: -141.7103 -121.0963 241.7385 11 C Isotropic = 46.4764 Anisotropy = 109.1130 XX= 113.3556 YX= -8.6143 ZX= 25.9121 XY= -6.3649 YY= 24.2201 ZY= 35.8838 XZ= 26.4925 YZ= 40.4984 ZZ= 1.8536 Eigenvalues: -31.2751 51.4860 119.2184 12 C Isotropic = 51.7390 Anisotropy = 110.2116 XX= 119.8034 YX= -0.7492 ZX= 24.0413 XY= -0.1584 YY= -11.5397 ZY= 14.8475 XZ= 16.3775 YZ= 27.4375 ZZ= 46.9532 Eigenvalues: -18.7131 48.7167 125.2134 13 C Isotropic = 134.8201 Anisotropy = 31.8093 XX= 139.6413 YX= -0.4697 ZX= -15.8588 XY= 1.8013 YY= 121.6454 ZY= 6.7310 XZ= -11.5194 YZ= 8.3311 ZZ= 143.1734 Eigenvalues: 117.8474 130.5864 156.0263 14 C Isotropic = 99.7338 Anisotropy = 14.3379 XX= 97.0066 YX= 0.0280 ZX= 4.6790 XY= -8.7076 YY= 101.2056 ZY= 0.4297 XZ= 9.0524 YZ= 15.2416 ZZ= 100.9891 Eigenvalues: 86.9274 102.9815 109.2924 15 C Isotropic = 77.7562 Anisotropy = 111.7726 XX= 100.9762 YX= 31.7142 ZX= -54.0544 XY= 26.1674 YY= 50.5888 ZY= 22.8084 XZ= -62.0201 YZ= 1.7717 ZZ= 81.7036 Eigenvalues: 11.5335 69.4639 152.2713 16 C Isotropic = 89.1999 Anisotropy = 124.8564 XX= 136.7114 YX= -30.1578 ZX= -43.5275 XY= -6.9835 YY= 18.6582 ZY= -5.0636 XZ= -47.8895 YZ= -10.8987 ZZ= 112.2302 Eigenvalues: 13.1806 81.9816 172.4376 17 C Isotropic = 35.4715 Anisotropy = 74.0721 XX= 51.5549 YX= -22.8347 ZX= -36.7970 XY= -39.1561 YY= 18.8844 ZY= -41.0314 XZ= -43.7614 YZ= -29.1799 ZZ= 35.9753 Eigenvalues: -36.6920 58.2536 84.8529 18 C Isotropic = 75.2149 Anisotropy = 112.9016 XX= 86.7507 YX= 30.3074 ZX= -63.3228 XY= 25.7890 YY= 39.0797 ZY= 16.0950 XZ= -47.8934 YZ= 3.6733 ZZ= 99.8144 Eigenvalues: 10.2002 64.9620 150.4827 19 C Isotropic = -37.1601 Anisotropy = 218.0160 XX= -69.4732 YX= -7.3354 ZX= -165.3176 XY= 22.1605 YY= 1.1743 ZY= 9.9974 XZ= -162.5991 YZ= -0.9035 ZZ= -43.1813 Eigenvalues: -221.1392 1.4750 108.1839 20 C Isotropic = 40.2891 Anisotropy = 58.2421 XX= 62.4624 YX= -21.2555 ZX= -19.1070 XY= -36.1902 YY= 0.7279 ZY= -27.8169 XZ= -18.3341 YZ= -29.9802 ZZ= 57.6770 Eigenvalues: -24.5058 66.2559 79.1172 21 C Isotropic = 32.1491 Anisotropy = 163.9805 XX= 122.1229 YX= -1.2450 ZX= 54.5511 XY= -10.9273 YY= -41.8901 ZY= 10.0786 XZ= 43.7697 YZ= 5.2259 ZZ= 16.2146 Eigenvalues: -44.0665 -0.9555 141.4695 22 C Isotropic = 29.2698 Anisotropy = 93.3428 XX= 84.9503 YX= -0.9407 ZX= 24.0340 XY= 5.5478 YY= -9.0611 ZY= -18.7277 XZ= 21.5675 YZ= -5.8732 ZZ= 11.9201 Eigenvalues: -16.2488 12.5598 91.4983 23 C Isotropic = 53.0405 Anisotropy = 142.3444 XX= 139.3465 YX= -29.0907 ZX= 31.1564 XY= -8.0570 YY= -26.3769 ZY= 38.6382 XZ= 25.7005 YZ= 20.0025 ZZ= 46.1518 Eigenvalues: -40.8891 52.0738 147.9367 24 C Isotropic = 34.3361 Anisotropy = 106.1431 XX= 96.9708 YX= 4.2600 ZX= 30.6883 XY= -2.2027 YY= 18.2910 ZY= 15.9280 XZ= 30.9810 YZ= -12.4431 ZZ= -12.2534 Eigenvalues: -20.4094 18.3196 105.0982 25 C Isotropic = 60.7441 Anisotropy = 168.7538 XX= 161.0905 YX= 16.0670 ZX= 45.1341 XY= 14.9268 YY= 29.8918 ZY= -18.4672 XZ= 45.2854 YZ= -14.0293 ZZ= -8.7500 Eigenvalues: -26.8250 35.8108 173.2467 26 C Isotropic = 69.5902 Anisotropy = 164.3286 XX= 171.1717 YX= 17.4978 ZX= 26.9562 XY= 16.5956 YY= -19.8939 ZY= -2.2506 XZ= 29.8384 YZ= -3.8009 ZZ= 57.4927 Eigenvalues: -21.8074 51.4353 179.1426 27 C Isotropic = 62.4457 Anisotropy = 172.0140 XX= 167.6210 YX= 1.7120 ZX= 38.6134 XY= 4.6353 YY= 13.6284 ZY= 33.4181 XZ= 37.8522 YZ= 46.6858 ZZ= 6.0878 Eigenvalues: -33.9260 44.1414 177.1217 28 C Isotropic = 80.8629 Anisotropy = 134.5422 XX= 159.5899 YX= 13.6916 ZX= 40.7498 XY= 13.9394 YY= 71.0383 ZY= -26.1871 XZ= 40.6936 YZ= -27.0821 ZZ= 11.9606 Eigenvalues: -9.2133 81.2443 170.5578 29 C Isotropic = 61.6815 Anisotropy = 173.1864 XX= 167.9936 YX= 19.9635 ZX= 31.2629 XY= 16.4734 YY= -31.5300 ZY= -2.1056 XZ= 32.5435 YZ= -15.8910 ZZ= 48.5809 Eigenvalues: -34.9574 42.8628 177.1391 30 C Isotropic = 67.8805 Anisotropy = 170.0892 XX= 171.9679 YX= 5.3297 ZX= 36.6063 XY= 4.6051 YY= 11.3349 ZY= 34.6974 XZ= 36.2566 YZ= 37.0722 ZZ= 20.3388 Eigenvalues: -22.6109 44.9793 181.2733 31 C Isotropic = 80.2433 Anisotropy = 310.6250 XX= -10.8424 YX= -26.5788 ZX= -71.1827 XY= -26.5844 YY= 19.0019 ZY= 93.8768 XZ= -71.0916 YZ= 93.9282 ZZ= 232.5705 Eigenvalues: -30.1875 -16.4092 287.3267 32 H Isotropic = 24.0886 Anisotropy = 4.1474 XX= 22.4646 YX= -0.4450 ZX= -2.1559 XY= -0.3421 YY= 24.4013 ZY= 0.5648 XZ= -2.3237 YZ= 0.7665 ZZ= 25.3999 Eigenvalues: 21.2541 24.1581 26.8535 33 H Isotropic = 23.2365 Anisotropy = 7.4675 XX= 21.8392 YX= -2.9566 ZX= -2.5466 XY= -2.2400 YY= 24.9050 ZY= 2.7387 XZ= -2.3689 YZ= 1.4818 ZZ= 22.9655 Eigenvalues: 19.7168 21.7779 28.2149 34 H Isotropic = 25.5674 Anisotropy = 9.2963 XX= 26.4983 YX= -0.8305 ZX= 4.4245 XY= -0.1175 YY= 23.1781 ZY= -1.0533 XZ= 5.3167 YZ= -0.9027 ZZ= 27.0257 Eigenvalues: 21.7993 23.1379 31.7649 35 H Isotropic = 23.9990 Anisotropy = 4.7589 XX= 22.2073 YX= -1.0868 ZX= 1.4622 XY= 0.6294 YY= 27.1165 ZY= 0.7208 XZ= 1.5872 YZ= -1.4280 ZZ= 22.6733 Eigenvalues: 20.8974 23.9281 27.1716 36 H Isotropic = 23.0694 Anisotropy = 12.5143 XX= 18.1725 YX= -0.1851 ZX= -4.3814 XY= 0.1148 YY= 20.3608 ZY= -2.0809 XZ= -1.5052 YZ= 0.1490 ZZ= 30.6749 Eigenvalues: 17.4928 20.3031 31.4123 37 H Isotropic = 23.0463 Anisotropy = 9.0598 XX= 18.8458 YX= -1.3602 ZX= -1.7274 XY= -0.5424 YY= 21.9011 ZY= 1.4900 XZ= -2.3563 YZ= 0.9848 ZZ= 28.3921 Eigenvalues: 18.2909 21.7619 29.0862 38 H Isotropic = 23.6602 Anisotropy = 8.6811 XX= 18.7311 YX= -0.3362 ZX= -2.2888 XY= -0.2576 YY= 23.3329 ZY= 0.1237 XZ= -2.4815 YZ= -0.1957 ZZ= 28.9166 Eigenvalues: 18.1831 23.3499 29.4476 39 H Isotropic = 23.8147 Anisotropy = 6.3354 XX= 20.3171 YX= -1.0256 ZX= -1.3711 XY= -0.8511 YY= 26.3516 ZY= 1.6421 XZ= -1.3234 YZ= 2.3948 ZZ= 24.7756 Eigenvalues: 19.9178 23.4880 28.0384 40 H Isotropic = 23.7846 Anisotropy = 6.8110 XX= 20.2495 YX= 0.1186 ZX= -1.9226 XY= -0.0691 YY= 23.4558 ZY= -0.7237 XZ= -1.7255 YZ= -1.5357 ZZ= 27.6486 Eigenvalues: 19.8088 23.2197 28.3253 41 H Isotropic = 23.0452 Anisotropy = 8.6645 XX= 17.5656 YX= -1.2365 ZX= -2.8855 XY= -1.1783 YY= 25.2109 ZY= 2.6885 XZ= -2.3514 YZ= 1.8297 ZZ= 26.3591 Eigenvalues: 16.8041 23.5100 28.8215 42 H Isotropic = 26.3988 Anisotropy = 5.6341 XX= 25.4506 YX= 1.9042 ZX= -0.2960 XY= 0.9392 YY= 29.2707 ZY= 1.0266 XZ= -1.1811 YZ= 2.6004 ZZ= 24.4751 Eigenvalues: 23.2177 25.8239 30.1549 43 H Isotropic = 27.2462 Anisotropy = 4.7568 XX= 27.9905 YX= -1.9536 ZX= 1.3295 XY= -1.0719 YY= 24.4551 ZY= -0.5525 XZ= 0.9812 YZ= -1.4032 ZZ= 29.2930 Eigenvalues: 23.8430 27.4782 30.4174 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 -- -88.95672 -24.70687 -24.70463 -19.19462 -14.42938 Alpha occ. eigenvalues -- -14.37240 -14.36296 -14.34887 -14.33089 -10.30296 Alpha occ. eigenvalues -- -10.29073 -10.27608 -10.27111 -10.26903 -10.26640 Alpha occ. eigenvalues -- -10.25765 -10.25416 -10.25279 -10.24949 -10.24406 Alpha occ. eigenvalues -- -10.23710 -10.23690 -10.22819 -10.22673 -10.22547 Alpha occ. eigenvalues -- -10.22305 -10.21763 -10.20581 -10.19903 -10.17874 Alpha occ. eigenvalues -- -8.01678 -5.98040 -5.97677 -5.97460 -1.21695 Alpha occ. eigenvalues -- -1.20832 -1.08362 -1.07144 -1.00089 -0.91992 Alpha occ. eigenvalues -- -0.91112 -0.88996 -0.87114 -0.85093 -0.83954 Alpha occ. eigenvalues -- -0.83749 -0.80931 -0.77827 -0.77620 -0.75085 Alpha occ. eigenvalues -- -0.74157 -0.72250 -0.67462 -0.66497 -0.63825 Alpha occ. eigenvalues -- -0.63377 -0.61899 -0.61099 -0.60585 -0.59625 Alpha occ. eigenvalues -- -0.58213 -0.57235 -0.55211 -0.54785 -0.53462 Alpha occ. eigenvalues -- -0.52626 -0.51725 -0.50670 -0.49910 -0.49447 Alpha occ. eigenvalues -- -0.48247 -0.47199 -0.46543 -0.46308 -0.45695 Alpha occ. eigenvalues -- -0.45388 -0.44900 -0.44481 -0.43735 -0.43523 Alpha occ. eigenvalues -- -0.42921 -0.42640 -0.42208 -0.41749 -0.41288 Alpha occ. eigenvalues -- -0.41043 -0.39198 -0.38843 -0.37785 -0.37614 Alpha occ. eigenvalues -- -0.37359 -0.36678 -0.36296 -0.34909 -0.34312 Alpha occ. eigenvalues -- -0.33454 -0.32664 -0.32511 -0.31722 -0.31083 Alpha occ. eigenvalues -- -0.29435 -0.28388 -0.28260 -0.27146 -0.26183 Alpha occ. eigenvalues -- -0.25793 -0.23687 -0.19021 Alpha virt. eigenvalues -- -0.15907 -0.07934 -0.03162 -0.02176 -0.00546 Alpha virt. eigenvalues -- -0.00258 0.00158 0.00824 0.02367 0.02851 Alpha virt. eigenvalues -- 0.04680 0.05433 0.07306 0.09222 0.09318 Alpha virt. eigenvalues -- 0.09865 0.10770 0.11801 0.12833 0.13124 Alpha virt. eigenvalues -- 0.13767 0.14312 0.14569 0.15529 0.15961 Alpha virt. eigenvalues -- 0.16471 0.16536 0.16725 0.17557 0.17987 Alpha virt. eigenvalues -- 0.19045 0.19408 0.19725 0.20701 0.21274 Alpha virt. eigenvalues -- 0.22457 0.22870 0.23939 0.24496 0.25564 Alpha virt. eigenvalues -- 0.26302 0.27738 0.28497 0.29093 0.30072 Alpha virt. eigenvalues -- 0.31176 0.31788 0.33170 0.33465 0.34111 Alpha virt. eigenvalues -- 0.35233 0.36086 0.37618 0.38866 0.39193 Alpha virt. eigenvalues -- 0.40081 0.41850 0.43168 0.43796 0.45894 Alpha virt. eigenvalues -- 0.46615 0.47230 0.48121 0.48185 0.48850 Alpha virt. eigenvalues -- 0.49258 0.50195 0.50868 0.52107 0.52448 Alpha virt. eigenvalues -- 0.52727 0.52985 0.53321 0.53648 0.54259 Alpha virt. eigenvalues -- 0.54732 0.54926 0.55870 0.56294 0.56576 Alpha virt. eigenvalues -- 0.57158 0.57616 0.58116 0.58466 0.58713 Alpha virt. eigenvalues -- 0.59027 0.59996 0.60466 0.60859 0.60941 Alpha virt. eigenvalues -- 0.62546 0.62784 0.63572 0.64054 0.64742 Alpha virt. eigenvalues -- 0.64876 0.65021 0.65329 0.65731 0.66488 Alpha virt. eigenvalues -- 0.68662 0.68854 0.69202 0.70114 0.70776 Alpha virt. eigenvalues -- 0.71003 0.71486 0.72534 0.73524 0.74499 Alpha virt. eigenvalues -- 0.74784 0.75816 0.75959 0.76348 0.76969 Alpha virt. eigenvalues -- 0.77615 0.77854 0.78200 0.78878 0.79214 Alpha virt. eigenvalues -- 0.80519 0.80953 0.81591 0.81886 0.82044 Alpha virt. eigenvalues -- 0.82622 0.83189 0.84242 0.84540 0.85139 Alpha virt. eigenvalues -- 0.85527 0.86326 0.86444 0.87183 0.87477 Alpha virt. eigenvalues -- 0.88489 0.88743 0.89081 0.90081 0.91067 Alpha virt. eigenvalues -- 0.91399 0.92643 0.93118 0.93585 0.94742 Alpha virt. eigenvalues -- 0.95820 0.96539 0.97502 0.98028 0.99426 Alpha virt. eigenvalues -- 0.99970 1.01254 1.02616 1.04140 1.04802 Alpha virt. eigenvalues -- 1.06542 1.08382 1.09891 1.10292 1.11368 Alpha virt. eigenvalues -- 1.11942 1.13780 1.14901 1.14987 1.17070 Alpha virt. eigenvalues -- 1.18193 1.19075 1.21005 1.21209 1.21580 Alpha virt. eigenvalues -- 1.22520 1.23541 1.24223 1.24333 1.26396 Alpha virt. eigenvalues -- 1.26786 1.28495 1.29337 1.29880 1.30588 Alpha virt. eigenvalues -- 1.30967 1.31955 1.34043 1.34424 1.34835 Alpha virt. eigenvalues -- 1.35891 1.36182 1.36694 1.36979 1.37290 Alpha virt. eigenvalues -- 1.38829 1.39294 1.40034 1.41237 1.41666 Alpha virt. eigenvalues -- 1.42811 1.43241 1.44703 1.45461 1.46147 Alpha virt. eigenvalues -- 1.46570 1.47701 1.48289 1.48785 1.50013 Alpha virt. eigenvalues -- 1.50355 1.51802 1.51976 1.53597 1.53928 Alpha virt. eigenvalues -- 1.56262 1.57538 1.60539 1.61661 1.63260 Alpha virt. eigenvalues -- 1.65035 1.65614 1.67500 1.69290 1.70680 Alpha virt. eigenvalues -- 1.71724 1.73456 1.74044 1.75564 1.75805 Alpha virt. eigenvalues -- 1.76422 1.77381 1.78306 1.78878 1.79686 Alpha virt. eigenvalues -- 1.80500 1.80946 1.82014 1.82484 1.83411 Alpha virt. eigenvalues -- 1.84294 1.85474 1.86436 1.86934 1.87529 Alpha virt. eigenvalues -- 1.87948 1.90102 1.90233 1.90956 1.91251 Alpha virt. eigenvalues -- 1.91683 1.92616 1.93315 1.93817 1.94565 Alpha virt. eigenvalues -- 1.95348 1.95509 1.95880 1.96860 1.98333 Alpha virt. eigenvalues -- 1.99019 2.00286 2.01321 2.01453 2.02194 Alpha virt. eigenvalues -- 2.03437 2.04041 2.05194 2.05256 2.05503 Alpha virt. eigenvalues -- 2.07224 2.07978 2.08650 2.09469 2.10179 Alpha virt. eigenvalues -- 2.11035 2.11996 2.13394 2.14789 2.15579 Alpha virt. eigenvalues -- 2.17899 2.18782 2.20551 2.21323 2.23133 Alpha virt. eigenvalues -- 2.23309 2.24694 2.25361 2.26556 2.26955 Alpha virt. eigenvalues -- 2.27357 2.28510 2.29272 2.29936 2.30018 Alpha virt. eigenvalues -- 2.30824 2.31380 2.33208 2.34248 2.35359 Alpha virt. eigenvalues -- 2.36560 2.37455 2.38205 2.38716 2.39130 Alpha virt. eigenvalues -- 2.40497 2.42107 2.42224 2.43299 2.43793 Alpha virt. eigenvalues -- 2.46078 2.46176 2.46893 2.47921 2.48161 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-0.000027 0.000000 0.517235 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000224 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006396 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006553 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000086 42 H 0.000000 -0.000020 -0.000099 -0.000001 -0.000000 0.000649 43 H 0.000000 0.000006 0.001323 -0.000008 -0.000000 0.000077 37 38 39 40 41 42 1 S -0.028676 0.000017 -0.000000 -0.000000 0.000105 -0.000024 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 0.014277 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002964 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000213 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004769 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027083 9 N 0.004385 -0.000006 0.000001 -0.000003 0.016895 0.000004 10 N 0.000000 -0.000001 0.000569 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004160 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363507 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027514 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007070 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000039 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.000106 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001514 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000042 -0.000670 22 C 0.002311 -0.000003 -0.000000 0.000000 -0.000319 0.000077 23 C 0.354914 0.004913 0.000006 0.000001 0.000566 0.000000 24 C -0.005789 -0.012342 -0.000182 -0.000176 -0.012800 -0.000000 25 C -0.006070 -0.036006 0.002987 0.003149 -0.040225 -0.000000 26 C 0.002596 0.366351 -0.030470 0.000558 0.004960 0.000000 27 C 0.000099 -0.033513 0.373928 0.004409 0.000496 -0.000000 28 C 0.000000 0.003663 -0.040200 -0.041233 0.003791 0.000000 29 C 0.000003 0.000556 0.004329 0.374847 -0.036448 0.000000 30 C -0.000223 0.005020 0.000619 -0.030461 0.372054 0.000000 31 C 0.000000 -0.000224 -0.006396 -0.006553 -0.000199 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 -0.000099 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 0.000086 0.000649 37 H 0.486838 0.002361 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002361 0.584553 -0.005075 0.000016 -0.000142 0.000000 39 H -0.000002 -0.005075 0.564394 -0.000143 0.000015 0.000000 40 H 0.000000 0.000016 -0.000143 0.564046 -0.004923 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004923 0.561513 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526687 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020719 43 1 S 0.001122 2 F -0.000000 3 F 0.000147 4 O -0.001494 5 H -0.000285 6 N 0.000114 7 N 0.002651 8 N -0.036067 9 N -0.000031 10 N 0.000000 11 C -0.000224 12 C -0.001025 13 C 0.377095 14 C -0.038407 15 C 0.005619 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000026 21 C -0.002407 22 C 0.001261 23 C -0.000003 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 0.001323 34 H -0.000008 35 H -0.000000 36 H 0.000077 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020719 43 H 0.552542 Mulliken charges: 1 1 S 0.361882 2 F -0.304466 3 F -0.316317 4 O -0.566301 5 H 0.339289 6 N -0.493179 7 N -0.289066 8 N -0.269993 9 N -0.490548 10 N -0.513765 11 C 0.214453 12 C 0.290175 13 C -0.025684 14 C 0.185708 15 C 0.028566 16 C -0.202799 17 C 0.348611 18 C -0.182270 19 C -0.169628 20 C 0.289619 21 C -0.068319 22 C 0.086672 23 C -0.306906 24 C 0.289517 25 C 0.096453 26 C -0.129260 27 C -0.089555 28 C 0.101398 29 C -0.083613 30 C -0.112025 31 C 0.257119 32 H 0.130141 33 H 0.151822 34 H 0.116220 35 H 0.113289 36 H 0.175806 37 H 0.187353 38 H 0.119862 39 H 0.135621 40 H 0.135920 41 H 0.134627 42 H 0.164884 43 H 0.158688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.361882 2 F -0.304466 3 F -0.316317 4 O -0.227013 6 N -0.493179 7 N -0.289066 8 N -0.269993 9 N -0.490548 10 N -0.513765 11 C 0.344594 12 C 0.441997 13 C 0.297887 14 C 0.185708 15 C 0.028566 16 C -0.086579 17 C 0.348611 18 C -0.068981 19 C -0.169628 20 C 0.289619 21 C 0.107487 22 C 0.086672 23 C -0.119552 24 C 0.289517 25 C 0.096453 26 C -0.009398 27 C 0.046066 28 C 0.101398 29 C 0.052307 30 C 0.022602 31 C 0.257119 Electronic spatial extent (au): = 102068.0888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0476 Y= -8.5813 Z= 5.8820 Tot= 10.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.3994 YY= -305.0330 ZZ= -184.1658 XY= -9.2704 XZ= 35.0872 YZ= -34.7732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1333 YY= -80.5002 ZZ= 40.3669 XY= -9.2704 XZ= 35.0872 YZ= -34.7732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.5765 YYY= -5534.4267 ZZZ= -5146.2751 XYY= -530.4488 XXY= -1402.7303 XXZ= -1161.2320 XZZ= 37.4979 YZZ= -2278.2049 YYZ= -1996.8612 XYZ= 180.8839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.6560 YYYY= -79781.2167 ZZZZ= -109968.5092 XXXY= -8377.4370 XXXZ= -5487.7586 YYYX= -10200.5985 YYYZ= -37419.5667 ZZZX= -1246.1055 ZZZY= -51072.6539 XXYY= -12413.3998 XXZZ= -12500.0064 YYZZ= -35195.1279 XXYZ= -9052.3142 YYXZ= -1019.4271 ZZXY= -126.9776 N-N= 2.787404596090D+03 E-N=-9.680730105766D+03 KE= 1.741320653629D+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=chloroform)\\isavuconazole_2113413_B3LYP_chloroform_NMR\\0,1\S, 0,2.177624,5.328342,7.730249\F,0,-0.351828,7.442096,1.383786\F,0,2.912 139,10.178842,4.807695\O,0,2.683872,5.922121,5.015413\H,0,1.734426,5.7 31503,4.979356\N,0,5.246112,6.056354,1.648414\N,0,4.962581,8.134913,2. 518943\N,0,4.76085,7.181993,3.47349\N,0,1.86177,7.714352,8.756435\N,0, -0.06336,9.16512,15.992892\C,0,5.249177,7.407038,1.450833\C,0,4.931716 ,5.954993,2.930078\C,0,4.389701,7.547474,4.825794\C,0,2.874743,7.32553 2,5.118169\C,0,1.984256,8.111852,4.085712\C,0,1.175501,7.414722,3.1778 93\C,0,0.427404,8.131803,2.25101\C,0,0.409455,9.531272,2.235373\C,0,1. 239816,10.203237,3.113963\C,0,2.018539,9.507367,3.998762\C,0,2.520154, 7.837871,6.465465\C,0,2.179873,7.114026,7.595821\C,0,1.752079,5.487048 ,9.368331\C,0,1.629448,6.833423,9.747027\C,0,1.268045,7.313257,11.0952 94\C,0,1.076534,6.424844,12.16717\C,0,0.734173,6.896441,13.427721\C,0, 0.577354,8.276728,13.638579\C,0,0.768436,9.17422,12.573805\C,0,1.11025 ,8.692439,11.317701\C,0,0.223861,8.767287,14.93768\H,0,5.474341,7.8653 78,0.497648\H,0,4.817063,5.044234,3.498565\H,0,1.152291,6.33318,3.1374 5\H,0,-0.292568,10.037704,1.574915\H,0,2.521375,8.914362,6.592579\H,0, 1.604456,4.608671,9.980241\H,0,1.196853,5.356326,12.028911\H,0,0.58900 3,6.204101,14.249188\H,0,0.647837,10.239317,12.736807\H,0,1.25818,9.37 94,10.493294\H,0,4.64174,8.596396,4.961331\H,0,4.959728,6.938419,5.531 212\\Version=ES64L-G16RevA.03\HF=-1754.7450803\RMSD=3.671e-09\Dipole=0 .0187251,-3.3761611,2.3141521\Quadrupole=29.8381345,-59.8499511,30.011 8166,-6.8923494,26.0864466,-25.8530178\PG=C01 [X(C21H13F2N5O1S1)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 25 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 27.1 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:45:17 2023.