Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-73899.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= 73901. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------- # apfd/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso) ---------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99538 7.98456 6.70658 F -2.0139 10.79682 2.82417 F 2.46423 9.4758 0.05469 O 1.04927 8.39419 4.50786 N 1.08288 11.1605 5.09521 N 2.10913 10.87617 5.92356 N 2.69988 12.49127 4.45307 N -0.52946 7.36148 6.47672 N 3.81489 4.26359 11.91235 C 3.05102 11.70104 5.50038 C 1.45304 12.11585 4.22425 C -0.14442 10.40421 5.14475 C -0.08399 9.1677 4.20509 C -1.38762 8.32216 4.3728 C -1.37669 7.09989 3.44759 C -1.51971 7.87438 5.80029 C -2.20139 7.29684 8.06215 C -0.88819 7.03569 7.76475 C 3.01596 4.73589 11.21089 C 0.1117 6.45042 8.66423 C -0.08988 6.41707 10.05249 C 0.85722 5.85249 10.89201 C 2.03441 5.31556 10.34929 C 2.25169 5.35056 8.9645 C 1.295 5.91446 8.13417 C 0.06313 9.64443 2.76908 C 1.20395 9.32325 2.03371 C 1.35099 9.80011 0.73907 C 0.39472 10.59932 0.12856 C -0.74883 10.92607 0.85165 C -0.89363 10.44815 2.1451 H 4.02454 11.73738 5.97042 H 0.79115 12.50262 3.46259 H 0.84961 7.9416 5.35255 H -2.2424 8.95694 4.12558 H -2.73953 7.10459 8.97983 H -0.98564 6.85169 10.48477 H 0.69745 5.83204 11.9651 H 3.16357 4.93406 8.5489 H 1.45436 5.93668 7.06148 H 1.9728 8.70579 2.48143 H 0.544 10.95518 -0.88512 H -1.52921 11.54765 0.42544 H -0.97509 11.05699 4.87444 H -0.27606 10.07911 6.17796 H -0.49853 6.48291 3.65131 H -2.27388 6.49502 3.60159 H -1.34651 7.41287 2.40068 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475804 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350560 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970420 33 1 0 0.791152 12.502624 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828179 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074957 10 C 7.199031 5.799405 5.911979 3.990907 2.080843 11 C 6.558806 3.964817 5.037616 3.754223 1.344717 12 C 4.052406 3.005696 5.794458 2.422956 1.442460 13 C 4.016649 2.878458 4.879975 1.405082 2.474907 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802890 5.648844 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714923 6.302494 9.520255 4.940033 5.875122 18 C 2.541727 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133924 7.885541 9.078221 20 C 3.979944 7.583908 9.423986 4.683236 5.988821 21 C 4.700436 8.667906 10.762677 5.995794 6.960610 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290302 9.249897 9.820768 5.529118 7.077637 25 C 4.973003 7.936147 8.906645 4.399958 6.066408 26 C 5.254859 2.375945 3.627893 2.357729 2.957911 27 C 6.423560 3.626401 2.351193 2.647351 3.572523 28 C 7.602523 4.082105 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355971 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684589 3.621761 32 H 7.994058 6.873600 6.522668 4.708324 3.122848 33 H 6.728611 3.344498 4.855367 4.247169 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237588 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677917 11.294876 6.499515 7.203616 38 H 6.776610 10.749748 12.579999 7.892962 8.702672 39 H 7.115643 9.692815 9.657542 5.724753 7.417942 40 H 4.911213 7.321516 7.914564 3.567135 5.593975 41 H 6.561618 4.514827 2.592974 2.248643 3.694510 42 H 8.887388 4.508520 2.599822 5.991507 6.008065 43 H 7.368712 2.559798 4.514153 5.767060 5.364665 44 H 4.108302 2.313100 6.128543 3.364952 2.072360 45 H 3.472939 3.844878 6.735544 2.717476 2.046573 46 H 4.221833 4.646542 5.538148 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338098 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203382 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833472 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997147 8.001867 2.305017 7.760174 7.317609 18 C 5.207995 7.321524 1.376174 6.856095 6.512310 19 C 8.153607 10.291449 6.471178 1.163359 9.006915 20 C 5.575685 7.805400 2.454857 5.389448 6.798419 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251545 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492561 7.666717 2.858268 4.832167 6.595829 26 C 3.956522 4.229981 4.394269 11.252933 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663022 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550293 1.081672 33 H 3.230915 2.150446 6.104129 12.182907 3.146765 34 H 3.244098 4.993195 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349019 7.722132 8.170941 37 H 6.824861 9.042634 4.066017 5.637492 8.040831 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581258 8.608261 4.881062 3.490926 7.422811 40 H 5.110986 7.163635 2.511486 5.648211 6.181759 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425731 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201176 2.745724 9.134520 3.762869 46 H 5.591404 6.853684 2.959012 9.579964 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554217 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162901 4.732662 4.781256 3.914685 4.691806 18 C 6.620007 4.331806 4.226513 3.661933 4.345186 19 C 10.282005 8.883465 8.850534 8.888885 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463556 21 C 8.296078 6.323456 6.462046 6.129622 6.763635 22 C 9.167535 7.399493 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554992 7.514543 7.902719 24 C 8.299207 6.772826 6.532834 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502834 1.520207 2.534759 3.001357 27 C 3.557967 3.558815 2.529398 3.631769 3.688101 28 C 4.185642 4.691618 3.804263 4.784179 4.697611 29 C 4.493839 5.048851 4.347038 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157493 6.596032 7.552773 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663782 1.921354 2.471824 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158186 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052409 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556081 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117499 4.578754 4.582176 4.735833 41 H 3.864722 3.802702 2.723001 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189484 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815893 2.172040 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431923 0.000000 18 C 2.227408 1.371550 0.000000 19 C 7.726387 6.610127 5.692741 0.000000 20 C 3.590448 2.535609 1.466754 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403210 22 C 5.971896 4.410149 3.771761 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532207 4.942885 3.760031 2.451169 2.424746 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214201 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514053 6.830259 6.574603 11.406287 7.713077 32 H 6.759476 7.928178 7.032814 8.803451 7.107666 33 H 5.676759 7.563826 7.156549 11.194115 8.009239 34 H 2.412189 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332289 9.781072 5.694192 36 H 3.491419 1.081059 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163227 38 H 6.862351 5.077594 4.648218 2.673168 3.408994 39 H 6.175227 5.882382 4.631245 2.673439 3.409772 40 H 3.767013 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044741 4.415802 46 H 2.756281 4.797673 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420901 9.432833 5.596719 48 H 3.435155 5.726818 5.396809 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793578 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999524 8.949005 7.849219 6.649389 27 C 8.626736 9.520290 9.268236 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780084 11.772772 11.621964 10.443729 9.319237 30 C 10.267458 11.363520 11.376711 10.291148 9.073515 31 C 8.911920 10.034644 10.110672 9.076485 7.823902 32 H 7.867490 8.299759 8.023407 7.273172 6.785182 33 H 9.013152 9.971212 10.031270 9.140908 8.092065 34 H 5.029531 5.920311 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085429 2.135506 3.390977 3.878775 3.406619 38 H 2.149475 1.085105 2.159864 3.413366 3.878125 39 H 3.878787 3.413638 2.159161 1.085230 2.150515 40 H 3.400231 3.877714 3.395878 2.144934 1.084695 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862032 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817979 8.910326 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409102 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186114 6.971235 7.045927 33 H 3.029894 3.510059 3.877445 3.859463 3.416728 34 H 3.192567 3.612369 4.998969 5.878812 5.632069 35 H 2.761923 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446619 11.099604 10.462017 38 H 9.975140 10.539333 11.924617 12.764096 12.310551 39 H 8.075057 8.096466 9.378558 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147233 1.082981 2.149426 3.407607 3.872094 42 H 3.911839 3.408564 2.150210 1.084655 2.165319 43 H 3.413279 3.873585 3.383465 2.165409 1.084904 44 H 2.739668 3.977913 4.908331 4.960764 4.031274 45 H 3.453178 4.465032 5.683895 6.108659 5.413908 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009171 4.748935 5.679553 6.002381 5.433434 48 H 2.665081 3.207654 3.966911 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478064 0.000000 36 H 7.829447 8.733381 8.487899 5.171035 5.219397 37 H 9.082574 8.327745 9.187011 5.558394 6.815493 38 H 10.966876 9.048690 10.807322 6.942562 8.936772 39 H 9.374148 7.326327 9.422426 4.961485 8.060638 40 H 7.073697 6.437733 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176297 4.531471 42 H 3.392061 7.728159 4.621493 6.934235 6.071579 43 H 2.137780 7.850289 3.939585 6.552772 4.572899 44 H 2.797609 5.163373 2.683800 3.641946 2.564583 45 H 4.096524 4.613904 3.792833 2.552915 3.055820 46 H 4.260038 7.310676 6.159212 2.615239 3.063801 47 H 4.433248 8.530171 6.745742 3.861944 2.517265 48 H 3.079506 7.764834 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963953 4.307958 0.000000 40 H 4.757392 4.302302 4.962797 2.477710 0.000000 41 H 8.185290 8.731752 9.991238 7.242789 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442592 43 H 9.715102 11.114752 13.068663 11.478342 9.188129 44 H 5.965647 7.011458 8.965209 8.253509 6.074781 45 H 4.771472 5.428485 7.244058 6.627515 4.575447 46 H 5.813916 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011773 8.900370 7.515200 5.116866 48 H 6.732064 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956550 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455024 6.092633 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326971 0.0737465 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574110477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030037516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01051 SCF Done: E(RAPFD) = -1794.26383544 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13620219D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=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= 1.66D-12 3.33D-08 XBig12= 1.25D+03 7.63D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 4.45D+00 5.53D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.40D-02 2.15D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 3.47D-05 1.25D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.69D-07 8.98D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.22D-10 4.98D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 5.89D-12 5.36D-07. 1 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 3.17D-14 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 264.7996 Anisotropy = 146.2231 XX= 174.0109 YX= 89.3287 ZX= -131.0753 XY= 43.2346 YY= 326.4106 ZY= 55.7856 XZ= -77.0561 YZ= 40.7410 ZZ= 293.9771 Eigenvalues: 86.1735 345.9435 362.2816 2 F Isotropic = 311.8946 Anisotropy = 135.2705 XX= 313.2805 YX= 51.6885 ZX= 3.3880 XY= 40.0654 YY= 353.5563 ZY= 56.9888 XZ= 11.6621 YZ= 49.9576 ZZ= 268.8471 Eigenvalues: 240.0333 293.5756 402.0749 3 F Isotropic = 307.7245 Anisotropy = 113.4709 XX= 318.2069 YX= 40.4743 ZX= -10.0837 XY= 40.5012 YY= 336.4159 ZY= 56.0942 XZ= -9.4128 YZ= 55.4445 ZZ= 268.5507 Eigenvalues: 227.6344 312.1674 383.3718 4 O Isotropic = 293.6187 Anisotropy = 87.0413 XX= 257.5540 YX= 15.8959 ZX= -17.5224 XY= -3.7233 YY= 290.7671 ZY= -28.8273 XZ= -2.8308 YZ= -35.8677 ZZ= 332.5349 Eigenvalues: 256.0490 273.1608 351.6462 5 N Isotropic = 49.0589 Anisotropy = 139.8849 XX= -28.4841 YX= -64.0966 ZX= -23.1196 XY= -55.5152 YY= 79.8787 ZY= 36.8677 XZ= -26.2207 YZ= 30.3086 ZZ= 95.7820 Eigenvalues: -55.5680 60.4292 142.3155 6 N Isotropic = -30.7684 Anisotropy = 295.4508 XX= -141.6916 YX= -46.4233 ZX= -105.5816 XY= -40.4431 YY= 50.7780 ZY= 105.3430 XZ= -128.4794 YZ= 93.6282 ZZ= -1.3916 Eigenvalues: -208.5697 -49.9343 166.1988 7 N Isotropic = 13.7538 Anisotropy = 333.0420 XX= -73.5144 YX= -42.0732 ZX= -110.8788 XY= -56.6146 YY= 83.7615 ZY= 136.4832 XZ= -93.0719 YZ= 145.1156 ZZ= 31.0141 Eigenvalues: -143.0129 -51.5076 235.7818 8 N Isotropic = -28.3896 Anisotropy = 366.8016 XX= -38.7910 YX= 76.8111 ZX= -18.2612 XY= 86.0546 YY= 133.1897 ZY= 175.7962 XZ= 7.9348 YZ= 127.6841 ZZ= -179.5674 Eigenvalues: -247.4588 -53.8549 216.1448 9 N Isotropic = -0.3029 Anisotropy = 366.1900 XX= 52.4930 YX= -109.3814 ZX= 144.8510 XY= -107.8642 YY= -72.7124 ZY= -88.7842 XZ= 145.0550 YZ= -88.5794 ZZ= 19.3107 Eigenvalues: -135.9307 -108.8018 243.8238 10 C Isotropic = 51.0819 Anisotropy = 106.1220 XX= 4.9169 YX= -7.4734 ZX= -50.7177 XY= -9.4910 YY= 88.6942 ZY= 32.3375 XZ= -46.3668 YZ= 34.5694 ZZ= 59.6345 Eigenvalues: -24.3296 55.7453 121.8299 11 C Isotropic = 57.1418 Anisotropy = 108.2522 XX= 49.9531 YX= 2.3586 ZX= -38.4592 XY= -9.5227 YY= 74.3225 ZY= 57.5268 XZ= -37.8739 YZ= 57.3172 ZZ= 47.1498 Eigenvalues: -11.8659 53.9814 129.3099 12 C Isotropic = 139.8446 Anisotropy = 33.3500 XX= 145.2429 YX= 15.0952 ZX= -5.5725 XY= 16.9848 YY= 145.7147 ZY= 6.4757 XZ= 0.2201 YZ= 10.5821 ZZ= 128.5763 Eigenvalues: 120.8710 136.5849 162.0780 13 C Isotropic = 116.3320 Anisotropy = 20.9145 XX= 121.9008 YX= -5.5551 ZX= 10.1881 XY= -1.2496 YY= 120.6854 ZY= -4.6275 XZ= 12.7809 YZ= -2.3623 ZZ= 106.4098 Eigenvalues: 100.1907 118.5304 130.2750 14 C Isotropic = 152.6501 Anisotropy = 20.1640 XX= 145.9045 YX= 11.9235 ZX= -0.1035 XY= 11.3833 YY= 155.4494 ZY= -4.9460 XZ= -9.9863 YZ= -0.5887 ZZ= 156.5965 Eigenvalues: 137.6923 154.1652 166.0928 15 C Isotropic = 176.0504 Anisotropy = 26.2413 XX= 164.4485 YX= -1.4241 ZX= -1.4975 XY= 3.4401 YY= 178.0050 ZY= 13.8537 XZ= -2.1119 YZ= 8.1737 ZZ= 185.6978 Eigenvalues: 163.8702 170.7365 193.5446 16 C Isotropic = 21.1534 Anisotropy = 128.5608 XX= -2.5491 YX= 34.7014 ZX= -5.4170 XY= 14.2412 YY= 84.6399 ZY= 46.3668 XZ= 24.3915 YZ= 40.7753 ZZ= -18.6307 Eigenvalues: -34.5672 -8.8333 106.8606 17 C Isotropic = 76.9891 Anisotropy = 115.1328 XX= 66.0418 YX= 10.4126 ZX= 32.0874 XY= 12.6300 YY= 140.8026 ZY= 26.6785 XZ= 22.0323 YZ= 40.6679 ZZ= 24.1230 Eigenvalues: 5.8433 71.3797 153.7443 18 C Isotropic = 48.5294 Anisotropy = 87.8098 XX= 52.8414 YX= 8.2198 ZX= 16.7813 XY= 12.0104 YY= 89.3841 ZY= 41.7429 XZ= -9.7102 YZ= 37.8023 ZZ= 3.3626 Eigenvalues: -12.2105 50.7294 107.0692 19 C Isotropic = 80.1448 Anisotropy = 311.3689 XX= 124.0828 YX= -90.5642 ZX= 125.1390 XY= -90.3285 YY= 22.1799 ZY= -76.0823 XZ= 125.2621 YZ= -75.8493 ZZ= 94.1716 Eigenvalues: -30.9441 -16.3456 287.7240 20 C Isotropic = 61.5529 Anisotropy = 172.8610 XX= 36.3118 YX= 71.1812 ZX= -22.2144 XY= 79.7414 YY= 135.4297 ZY= 19.4444 XZ= -16.8659 YZ= 24.6651 ZZ= 12.9172 Eigenvalues: -24.9203 32.7856 176.7936 21 C Isotropic = 73.0057 Anisotropy = 163.6539 XX= 34.8729 YX= 75.1638 ZX= 24.7770 XY= 71.5457 YY= 145.4854 ZY= -17.2295 XZ= 32.1172 YZ= -4.6197 ZZ= 38.6589 Eigenvalues: -17.9536 54.8624 182.1083 22 C Isotropic = 65.0712 Anisotropy = 175.1527 XX= 70.8925 YX= 55.2133 ZX= 10.7282 XY= 54.4801 YY= 152.9785 ZY= 13.5028 XZ= 23.0162 YZ= 7.9418 ZZ= -28.6575 Eigenvalues: -31.4570 44.8310 181.8396 23 C Isotropic = 87.4619 Anisotropy = 130.5826 XX= 63.4447 YX= 58.7141 ZX= -31.2251 XY= 59.1748 YY= 141.8419 ZY= 30.4381 XZ= -32.5888 YZ= 27.9974 ZZ= 57.0992 Eigenvalues: 0.4581 87.4106 174.5170 24 C Isotropic = 64.7021 Anisotropy = 175.5878 XX= 17.8585 YX= 78.8540 ZX= 36.3968 XY= 80.1730 YY= 141.9540 ZY= -5.2210 XZ= 24.2657 YZ= 2.2360 ZZ= 34.2938 Eigenvalues: -32.6988 45.0445 181.7606 25 C Isotropic = 71.7135 Anisotropy = 167.0286 XX= 73.4066 YX= 53.0647 ZX= 17.9389 XY= 58.1257 YY= 153.7635 ZY= 2.7622 XZ= 20.3398 YZ= 7.0977 ZZ= -12.0295 Eigenvalues: -16.4575 48.5322 183.0659 26 C Isotropic = 67.4726 Anisotropy = 146.6152 XX= 55.9273 YX= 46.8576 ZX= 29.7941 XY= 51.3562 YY= 120.7548 ZY= 40.7711 XZ= 18.2789 YZ= 47.2716 ZZ= 25.7358 Eigenvalues: 7.6969 29.5049 165.2161 27 C Isotropic = 81.0046 Anisotropy = 149.9147 XX= 50.0782 YX= 71.7653 ZX= -0.4110 XY= 68.3590 YY= 122.8997 ZY= 47.4662 XZ= 10.0177 YZ= 42.7736 ZZ= 70.0361 Eigenvalues: 1.1652 60.9010 180.9478 28 C Isotropic = 40.4344 Anisotropy = 90.6894 XX= 3.2561 YX= 35.1007 ZX= 43.1774 XY= 33.1828 YY= 80.6124 ZY= 4.2085 XZ= 47.6547 YZ= 1.6167 ZZ= 37.4347 Eigenvalues: -34.4942 54.9034 100.8941 29 C Isotropic = 81.6744 Anisotropy = 142.6712 XX= 82.3811 YX= 39.2568 ZX= 30.8104 XY= 42.4102 YY= 132.4149 ZY= 47.5094 XZ= 25.5989 YZ= 49.5812 ZZ= 30.2272 Eigenvalues: 8.7116 59.5231 176.7886 30 C Isotropic = 80.7632 Anisotropy = 141.6388 XX= 55.1419 YX= 66.1139 ZX= 2.4018 XY= 66.4748 YY= 118.4263 ZY= 44.9000 XZ= 6.5138 YZ= 42.7456 ZZ= 68.7213 Eigenvalues: 6.0174 61.0831 175.1890 31 C Isotropic = 45.0800 Anisotropy = 79.7003 XX= 8.1045 YX= 35.8527 ZX= 34.9153 XY= 34.5135 YY= 79.6873 ZY= -2.2456 XZ= 42.3212 YZ= -2.3104 ZZ= 47.4481 Eigenvalues: -25.1017 62.1281 98.2135 32 H Isotropic = 23.9393 Anisotropy = 4.4205 XX= 25.1654 YX= 2.1195 ZX= 1.0443 XY= 2.7307 YY= 23.4596 ZY= -1.4893 XZ= 1.3521 YZ= -1.5611 ZZ= 23.1929 Eigenvalues: 20.3983 24.5333 26.8863 33 H Isotropic = 24.5144 Anisotropy = 7.7733 XX= 22.0305 YX= 3.2778 ZX= 2.4059 XY= 3.2545 YY= 28.2865 ZY= 0.2930 XZ= 0.0027 YZ= -0.6364 ZZ= 23.2263 Eigenvalues: 20.1811 23.6655 29.6966 34 H Isotropic = 25.0631 Anisotropy = 27.7129 XX= 22.1631 YX= -1.2472 ZX= -4.2568 XY= 0.4100 YY= 19.6682 ZY= -16.8255 XZ= -2.0775 YZ= -13.7435 ZZ= 33.3580 Eigenvalues: 9.4238 22.2272 43.5384 35 H Isotropic = 27.4254 Anisotropy = 6.2845 XX= 29.4569 YX= -2.4317 ZX= -1.6004 XY= -2.3271 YY= 26.6073 ZY= -5.0499 XZ= 0.0812 YZ= -3.6240 ZZ= 26.2120 Eigenvalues: 21.4554 29.2057 31.6151 36 H Isotropic = 23.6720 Anisotropy = 5.8841 XX= 25.2872 YX= -1.8234 ZX= -0.1309 XY= -0.2868 YY= 19.5415 ZY= -2.8820 XZ= 1.3584 YZ= -2.6948 ZZ= 26.1874 Eigenvalues: 18.4360 24.9853 27.5947 37 H Isotropic = 23.3758 Anisotropy = 8.9671 XX= 23.4402 YX= -2.3832 ZX= 2.5579 XY= -2.3336 YY= 18.8132 ZY= -0.7046 XZ= 1.7823 YZ= -2.6877 ZZ= 27.8740 Eigenvalues: 17.7651 23.0085 29.3539 38 H Isotropic = 23.5353 Anisotropy = 5.8978 XX= 25.8764 YX= -3.0627 ZX= -0.2698 XY= -3.1609 YY= 21.1700 ZY= -0.6847 XZ= 0.3628 YZ= -0.9446 ZZ= 23.5594 Eigenvalues: 19.4975 23.6411 27.4672 39 H Isotropic = 23.4892 Anisotropy = 6.9185 XX= 22.6361 YX= -1.9279 ZX= 1.4297 XY= -1.7669 YY= 20.6848 ZY= -2.1179 XZ= 0.7979 YZ= -1.5760 ZZ= 27.1467 Eigenvalues: 19.4240 22.9421 28.1015 40 H Isotropic = 23.0161 Anisotropy = 9.9679 XX= 24.5121 YX= -4.4640 ZX= 1.5588 XY= -5.6816 YY= 20.8823 ZY= -3.7733 XZ= 1.1673 YZ= -2.7833 ZZ= 23.6540 Eigenvalues: 16.7241 22.6628 29.6614 41 H Isotropic = 24.2696 Anisotropy = 11.2393 XX= 23.1157 YX= -1.2825 ZX= -5.0193 XY= -0.4047 YY= 20.4815 ZY= -1.1681 XZ= -4.3233 YZ= -0.8493 ZZ= 29.2115 Eigenvalues: 19.3005 21.7458 31.7624 42 H Isotropic = 24.2532 Anisotropy = 3.3799 XX= 25.0296 YX= -2.4293 ZX= -0.6135 XY= -2.1621 YY= 22.1621 ZY= -1.6521 XZ= -0.6055 YZ= -1.7031 ZZ= 25.5679 Eigenvalues: 20.2982 25.9550 26.5065 43 H Isotropic = 24.1253 Anisotropy = 5.6209 XX= 23.7810 YX= -1.4418 ZX= -1.1974 XY= -1.3139 YY= 21.7188 ZY= -2.3715 XZ= -0.8088 YZ= -2.4371 ZZ= 26.8760 Eigenvalues: 20.0398 24.4635 27.8725 44 H Isotropic = 26.9183 Anisotropy = 5.1383 XX= 28.1229 YX= -1.3842 ZX= 1.8705 XY= -2.8154 YY= 27.9053 ZY= -0.6157 XZ= -0.1419 YZ= -0.8441 ZZ= 24.7267 Eigenvalues: 24.4967 25.9144 30.3438 45 H Isotropic = 27.7481 Anisotropy = 8.2149 XX= 26.1749 YX= 4.7710 ZX= -2.7292 XY= 3.9015 YY= 28.1354 ZY= -2.9753 XZ= -0.8099 YZ= -0.9526 ZZ= 28.9342 Eigenvalues: 22.7050 27.3147 33.2247 46 H Isotropic = 29.8934 Anisotropy = 6.8575 XX= 29.7612 YX= -2.0579 ZX= 0.9070 XY= -3.3534 YY= 32.7724 ZY= 1.3835 XZ= 0.4736 YZ= 1.3945 ZZ= 27.1466 Eigenvalues: 26.2015 29.0137 34.4651 47 H Isotropic = 30.5140 Anisotropy = 10.0240 XX= 31.5044 YX= 4.7671 ZX= 0.1412 XY= 6.2022 YY= 31.3589 ZY= 2.3800 XZ= 0.2888 YZ= 1.5452 ZZ= 28.6788 Eigenvalues: 25.4357 28.9097 37.1967 48 H Isotropic = 30.6716 Anisotropy = 7.5905 XX= 26.2880 YX= 3.2205 ZX= -0.0279 XY= 3.2830 YY= 30.0382 ZY= -0.5318 XZ= 1.3013 YZ= 0.1879 ZZ= 35.6885 Eigenvalues: 24.3736 31.9093 35.7319 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 -- -89.01835 -24.77250 -24.76045 -19.19264 -14.46402 Alpha occ. eigenvalues -- -14.39595 -14.39592 -14.38015 -14.36531 -10.30873 Alpha occ. eigenvalues -- -10.30479 -10.30017 -10.29957 -10.27760 -10.27103 Alpha occ. eigenvalues -- -10.26650 -10.26587 -10.26169 -10.26019 -10.25736 Alpha occ. eigenvalues -- -10.25331 -10.24619 -10.24565 -10.24435 -10.24389 Alpha occ. eigenvalues -- -10.23711 -10.23614 -10.23459 -10.23397 -10.23042 Alpha occ. eigenvalues -- -10.20795 -8.03479 -5.98125 -5.97752 -5.97489 Alpha occ. eigenvalues -- -1.25671 -1.24759 -1.10811 -1.05974 -1.01002 Alpha occ. eigenvalues -- -0.93520 -0.92882 -0.90186 -0.89964 -0.86678 Alpha occ. eigenvalues -- -0.84763 -0.83612 -0.82104 -0.79698 -0.78662 Alpha occ. 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virt. eigenvalues -- 1.70562 1.73439 1.74785 1.75438 1.75992 Alpha virt. eigenvalues -- 1.76550 1.77138 1.77797 1.79123 1.79993 Alpha virt. eigenvalues -- 1.80250 1.80815 1.81756 1.82125 1.83238 Alpha virt. eigenvalues -- 1.83439 1.84515 1.85355 1.86026 1.87099 Alpha virt. eigenvalues -- 1.87425 1.88367 1.88773 1.90005 1.90737 Alpha virt. eigenvalues -- 1.91512 1.92354 1.92609 1.93200 1.93666 Alpha virt. eigenvalues -- 1.94171 1.94294 1.94939 1.95801 1.96322 Alpha virt. eigenvalues -- 1.96542 1.97151 1.97475 1.98203 1.98922 Alpha virt. eigenvalues -- 2.00486 2.00746 2.02564 2.03251 2.05077 Alpha virt. eigenvalues -- 2.05323 2.06217 2.06635 2.07561 2.08094 Alpha virt. eigenvalues -- 2.09602 2.09974 2.10418 2.11158 2.11510 Alpha virt. eigenvalues -- 2.12024 2.13601 2.14626 2.15507 2.16570 Alpha virt. eigenvalues -- 2.17228 2.18401 2.21118 2.22713 2.22977 Alpha virt. eigenvalues -- 2.23361 2.24406 2.25097 2.26541 2.26644 Alpha virt. eigenvalues -- 2.27801 2.28060 2.28879 2.29591 2.30265 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3.05315 Alpha virt. eigenvalues -- 3.06130 3.07019 3.08317 3.09124 3.13464 Alpha virt. eigenvalues -- 3.15237 3.17919 3.18532 3.19594 3.22130 Alpha virt. eigenvalues -- 3.23818 3.25706 3.26803 3.30018 3.33898 Alpha virt. eigenvalues -- 3.36479 3.37041 3.39094 3.40296 3.46529 Alpha virt. eigenvalues -- 3.47860 3.48495 3.49003 3.50473 3.52076 Alpha virt. eigenvalues -- 3.53352 3.58326 3.59842 3.78344 3.79605 Alpha virt. eigenvalues -- 3.84115 3.96681 4.03906 4.06413 4.07784 Alpha virt. eigenvalues -- 4.10852 4.12278 4.13801 4.16204 4.16847 Alpha virt. eigenvalues -- 4.19140 4.23862 4.27028 4.27997 4.31664 Alpha virt. eigenvalues -- 4.34665 4.40033 4.41504 4.43297 4.44909 Alpha virt. eigenvalues -- 4.46894 4.48323 4.54025 4.64608 4.65747 Alpha virt. eigenvalues -- 4.69813 4.76301 4.87739 4.91577 5.31411 Alpha virt. eigenvalues -- 5.78662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.267335 -0.000061 0.000000 -0.000489 -0.000014 -0.000002 2 F -0.000061 9.099271 0.000000 0.000018 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-0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003360 0.000000 -0.000000 0.000122 -0.000000 -0.000004 21 C 0.000249 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000002 0.000000 0.000000 25 C 0.000032 -0.000000 -0.000000 -0.000155 0.000000 0.000003 26 C -0.000237 -0.060958 0.003603 -0.051612 -0.004846 -0.000010 27 C 0.000004 0.002927 -0.037918 -0.008418 0.000627 0.000072 28 C 0.000000 -0.000065 0.284176 0.000779 -0.000024 0.000002 29 C 0.000000 0.002939 -0.042904 -0.000007 0.000023 0.000000 30 C -0.000001 -0.042829 0.003308 -0.000059 0.000001 0.000001 31 C -0.000022 0.280379 0.000108 0.003060 -0.001402 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005340 -0.047708 33 H -0.000000 0.000015 -0.000000 0.000021 -0.042150 0.003140 34 H 0.001134 0.000002 0.000000 0.282203 -0.000519 0.002168 35 H 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13 C 0.239196 14 C -0.175113 15 C -0.377375 16 C 0.064331 17 C -0.396833 18 C 0.271456 19 C 0.283041 20 C 0.060091 21 C -0.154676 22 C -0.115546 23 C 0.038823 24 C -0.111923 25 C -0.144663 26 C -0.048019 27 C -0.183634 28 C 0.354171 29 C -0.186127 30 C -0.182475 31 C 0.330760 32 H 0.162332 33 H 0.187244 34 H 0.356944 35 H 0.172968 36 H 0.210349 37 H 0.164379 38 H 0.176088 39 H 0.175413 40 H 0.169501 41 H 0.176881 42 H 0.172928 43 H 0.175869 44 H 0.182835 45 H 0.183516 46 H 0.152751 47 H 0.151628 48 H 0.152632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.347435 2 F -0.299660 3 F -0.304640 4 O -0.239473 5 N -0.283552 6 N -0.290594 7 N -0.524781 8 N -0.537297 9 N -0.539562 10 C 0.343085 11 C 0.460193 12 C 0.251974 13 C 0.239196 14 C -0.002146 15 C 0.079636 16 C 0.064331 17 C -0.186484 18 C 0.271456 19 C 0.283041 20 C 0.060091 21 C 0.009704 22 C 0.060542 23 C 0.038823 24 C 0.063490 25 C 0.024839 26 C -0.048019 27 C -0.006753 28 C 0.354171 29 C -0.013199 30 C -0.006606 31 C 0.330760 Electronic spatial extent (au): = 99743.0391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5894 Y= 0.7313 Z= -2.8585 Tot= 11.9591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9151 YY= -191.5329 ZZ= -225.3914 XY= -95.1321 XZ= -87.4419 YZ= -4.6591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3647 YY= 13.7469 ZZ= -20.1116 XY= -95.1321 XZ= -87.4419 YZ= -4.6591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.3004 YYY= -5001.1046 ZZZ= -3786.3711 XYY= -981.5623 XXY= -1656.8549 XXZ= -1199.8643 XZZ= -963.0387 YZZ= -1507.3002 YYZ= -1165.9286 XYZ= -553.4927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.6617 YYYY= -91654.3181 ZZZZ= -56912.0265 XXXY= -2162.4377 XXXZ= -2764.8473 YYYX= -11383.0914 YYYZ= -26581.7313 ZZZX= -11882.9461 ZZZY= -23249.8641 XXYY= -15888.3558 XXZZ= -10735.5333 YYZZ= -21064.3472 XXYZ= -8351.7414 YYXZ= -4896.0034 ZZXY= -5272.6445 N-N= 3.134803003752D+03 E-N=-1.046973148967D+04 KE= 1.781283448841D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\28-Feb-2024\0\\# apfd/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solv ent=dmso)\\gaussian input\\0,1\S,0,-2.995383,7.984563,6.706577\F,0,-2. 013901,10.796819,2.824169\F,0,2.464228,9.475804,0.054689\O,0,1.049265, 8.39419,4.507856\N,0,1.082879,11.160503,5.095207\N,0,2.109131,10.87617 3,5.923562\N,0,2.699875,12.491265,4.453074\N,0,-0.529463,7.361479,6.47 6718\N,0,3.81489,4.263589,11.912351\C,0,3.051018,11.701035,5.500377\C, 0,1.453044,12.115846,4.224253\C,0,-0.14442,10.404213,5.144753\C,0,-0.0 83991,9.167699,4.205087\C,0,-1.387619,8.322159,4.372804\C,0,-1.376694, 7.09989,3.447591\C,0,-1.519711,7.874378,5.800287\C,0,-2.20139,7.296839 ,8.062147\C,0,-0.888186,7.035688,7.764752\C,0,3.015956,4.735887,11.210 893\C,0,0.1117,6.450421,8.664229\C,0,-0.089876,6.417073,10.052485\C,0, 0.857223,5.852488,10.892014\C,0,2.034405,5.315556,10.349295\C,0,2.2516 85,5.35056,8.964497\C,0,1.295001,5.914457,8.134172\C,0,0.063133,9.6444 26,2.76908\C,0,1.203947,9.323248,2.033711\C,0,1.35099,9.800107,0.73906 5\C,0,0.39472,10.599315,0.128563\C,0,-0.748825,10.926074,0.851649\C,0, -0.893627,10.448149,2.1451\H,0,4.024544,11.737383,5.97042\H,0,0.791152 ,12.502624,3.462586\H,0,0.849608,7.9416,5.352552\H,0,-2.242404,8.95694 4,4.125577\H,0,-2.739525,7.10459,8.979829\H,0,-0.985639,6.851689,10.48 4774\H,0,0.697453,5.832038,11.965098\H,0,3.163566,4.934058,8.548898\H, 0,1.454362,5.936679,7.061478\H,0,1.972799,8.705786,2.481433\H,0,0.544, 10.955182,-0.885119\H,0,-1.529214,11.547649,0.42544\H,0,-0.975087,11.0 56992,4.874439\H,0,-0.276058,10.079112,6.177956\H,0,-0.498531,6.482907 ,3.651314\H,0,-2.273877,6.49502,3.601592\H,0,-1.346508,7.412868,2.4006 84\\Version=ES64L-G16RevA.03\HF=-1794.2638354\RMSD=3.492e-09\Dipole=-4 .5596235,0.2877158,-1.1246081\Quadrupole=4.7320026,10.2204665,-14.9524 692,-70.7284021,-65.0109024,-3.4639092\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 30 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 59.9 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 12:48:48 2024.