Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_APF_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74575.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= 74577. 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. --------------------------------------------------------- # apf/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=-43/1,2,3,8; 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 -2.96549 7.9796 6.69943 F -1.99293 10.81731 2.79 F 2.39172 9.34467 -0.04114 O 1.08377 8.42816 4.48096 N 1.11081 11.21484 5.09054 N 2.12598 10.94148 5.93823 N 2.6805 12.65211 4.56514 N -0.48939 7.38009 6.49235 N 3.76634 4.19955 11.9721 C 3.03977 11.82816 5.58332 C 1.45892 12.23238 4.28168 C -0.10965 10.43908 5.11431 C -0.05314 9.19632 4.18276 C -1.35256 8.34464 4.37981 C -1.36993 7.11955 3.45602 C -1.47539 7.89577 5.81037 C -2.18366 7.27768 8.0544 C -0.86406 7.03035 7.77221 C 2.98116 4.6816 11.26203 C 0.12359 6.43352 8.68191 C -0.1106 6.36271 10.06366 C 0.82001 5.78681 10.91281 C 2.0163 5.27347 10.38982 C 2.26586 5.34546 9.01216 C 1.32542 5.92076 8.17188 C 0.07206 9.64587 2.73091 C 1.18858 9.28452 1.97489 C 1.30337 9.70907 0.65985 C 0.33965 10.49282 0.04427 C -0.77889 10.8604 0.78572 C -0.89156 10.43609 2.10003 H 3.99756 11.88522 6.08331 H 0.8004 12.63305 3.52373 H 0.89801 7.98013 5.33023 H -2.21084 8.97966 4.14413 H -2.73385 7.07007 8.96099 H -1.02068 6.77607 10.4857 H 0.63082 5.73951 11.97978 H 3.19078 4.94841 8.60767 H 1.5139 5.9696 7.10531 H 1.9611 8.67165 2.42204 H 0.46283 10.80571 -0.98643 H -1.56532 11.4717 0.35697 H -0.94179 11.08778 4.83646 H -0.25148 10.11524 6.14673 H -0.49035 6.49701 3.63566 H -2.26541 6.51978 3.63763 H -1.37162 7.42755 2.40763 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979603 6.699425 2 9 0 -1.992928 10.817312 2.790000 3 9 0 2.391721 9.344666 -0.041141 4 8 0 1.083765 8.428165 4.480961 5 7 0 1.110813 11.214838 5.090537 6 7 0 2.125981 10.941476 5.938229 7 7 0 2.680503 12.652114 4.565141 8 7 0 -0.489386 7.380085 6.492349 9 7 0 3.766337 4.199552 11.972101 10 6 0 3.039765 11.828161 5.583324 11 6 0 1.458923 12.232377 4.281680 12 6 0 -0.109654 10.439076 5.114307 13 6 0 -0.053140 9.196324 4.182762 14 6 0 -1.352560 8.344645 4.379813 15 6 0 -1.369928 7.119548 3.456023 16 6 0 -1.475388 7.895772 5.810366 17 6 0 -2.183656 7.277684 8.054405 18 6 0 -0.864064 7.030349 7.772209 19 6 0 2.981157 4.681601 11.262026 20 6 0 0.123594 6.433524 8.681911 21 6 0 -0.110602 6.362707 10.063658 22 6 0 0.820012 5.786812 10.912810 23 6 0 2.016297 5.273467 10.389818 24 6 0 2.265863 5.345459 9.012165 25 6 0 1.325423 5.920762 8.171875 26 6 0 0.072056 9.645870 2.730913 27 6 0 1.188584 9.284524 1.974889 28 6 0 1.303367 9.709071 0.659850 29 6 0 0.339649 10.492823 0.044273 30 6 0 -0.778889 10.860404 0.785717 31 6 0 -0.891559 10.436086 2.100025 32 1 0 3.997562 11.885218 6.083306 33 1 0 0.800400 12.633049 3.523731 34 1 0 0.898005 7.980131 5.330228 35 1 0 -2.210837 8.979664 4.144131 36 1 0 -2.733850 7.070066 8.960987 37 1 0 -1.020684 6.776071 10.485699 38 1 0 0.630822 5.739514 11.979775 39 1 0 3.190785 4.948412 8.607666 40 1 0 1.513897 5.969603 7.105309 41 1 0 1.961103 8.671646 2.422043 42 1 0 0.462832 10.805713 -0.986427 43 1 0 -1.565315 11.471704 0.356968 44 1 0 -0.941792 11.087784 4.836460 45 1 0 -0.251483 10.115235 6.146728 46 1 0 -0.490346 6.497009 3.635663 47 1 0 -2.265412 6.519780 3.637634 48 1 0 -1.371616 7.427554 2.407631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927684 0.000000 3 F 8.717700 5.423024 0.000000 4 O 4.638882 4.246577 4.795845 0.000000 5 N 5.447153 3.883775 5.610026 2.852694 0.000000 6 N 5.939288 5.185766 6.194617 3.086515 1.350509 7 N 7.633133 5.325278 5.678067 4.516459 2.192198 8 N 2.556046 5.270916 7.405866 2.760246 4.385321 9 N 9.349189 12.699404 13.140767 9.010801 10.179488 10 C 7.219427 5.844012 6.182420 4.074446 2.083233 11 C 6.595982 4.017810 5.281644 3.827856 1.345666 12 C 4.088690 3.015325 5.833803 2.422631 1.446344 13 C 4.036801 2.886203 4.882695 1.404117 2.500648 14 C 2.848752 3.008597 5.879160 2.439854 3.848551 15 C 3.715529 3.808566 5.597438 2.963711 5.059359 16 C 1.737195 4.233894 7.161980 2.932580 4.268816 17 C 1.714619 6.346598 9.525983 4.976861 5.927834 18 C 2.543211 6.359075 8.775229 4.071884 5.348033 19 C 8.188816 11.582905 12.241454 7.976195 9.179796 20 C 3.982841 7.642766 9.471578 4.748526 6.060819 21 C 4.699232 8.734573 10.828696 6.071172 7.054570 22 C 6.073791 9.959850 11.624011 6.958088 7.965356 23 C 6.764639 10.225719 11.203594 6.762864 8.012626 24 C 6.297181 9.316320 9.898073 5.606446 7.152826 25 C 4.981851 7.997014 8.961793 4.468592 6.129269 26 C 5.268035 2.374853 3.627100 2.359879 3.018030 27 C 6.424979 3.624343 2.348517 2.650422 3.665982 28 C 7.595435 4.078149 1.344877 4.036067 4.683524 29 C 7.844185 3.617351 2.352989 4.949820 5.155655 30 C 6.931967 2.343693 3.610253 4.800010 4.714666 31 C 5.611592 1.354405 4.068872 3.688158 3.682270 32 H 8.007338 6.918978 6.822168 4.796763 3.125431 33 H 6.776540 3.411443 5.104320 4.321763 2.136015 34 H 4.098934 4.781197 5.739752 0.978006 3.250549 35 H 2.845900 2.293056 6.231634 3.357381 4.114006 36 H 2.448586 7.257541 10.605828 6.040633 6.851347 37 H 4.423417 8.746466 11.360306 6.573812 7.304362 38 H 6.770046 10.822202 12.672818 7.979111 8.813125 39 H 7.122442 9.755004 9.734856 5.794645 7.480947 40 H 4.926430 7.376991 7.951941 3.621704 5.633318 41 H 6.560960 4.513716 2.589530 2.251255 3.783078 42 H 8.877645 4.504697 2.597852 5.994216 6.125092 43 H 7.374416 2.555529 4.510090 5.769582 5.443741 44 H 4.150514 2.316472 6.159688 3.361969 2.072169 45 H 3.497458 3.846188 6.772741 2.721006 2.044631 46 H 4.208449 4.651657 5.471229 2.630916 5.190210 47 H 3.463488 4.388794 6.572842 3.945899 5.962667 48 H 4.611364 3.467376 4.882060 3.365831 5.263455 6 7 8 9 10 6 N 0.000000 7 N 2.262553 0.000000 8 N 4.453167 6.446442 0.000000 9 N 9.195212 11.291054 7.632473 0.000000 10 C 1.321805 1.358184 5.750358 9.976976 0.000000 11 C 2.203530 1.322417 5.676945 11.357509 2.087278 12 C 2.435019 3.603345 3.376481 10.049095 3.473957 13 C 3.297846 4.422839 2.970392 10.011490 4.295835 14 C 4.612205 5.903747 2.477550 10.051256 5.733746 15 C 5.743680 6.945892 3.172146 10.364901 6.792778 16 C 4.718318 6.437764 1.305080 8.894082 5.991814 17 C 6.039416 8.044843 2.306741 7.760519 7.355081 18 C 5.253643 7.379260 1.378673 6.862443 6.561257 19 C 8.261972 10.414785 6.486625 1.163222 9.128221 20 C 5.644376 7.883936 2.462906 5.393103 6.870764 21 C 6.556416 8.807985 3.732664 4.832396 7.737531 22 C 7.281660 9.533452 4.877860 3.510317 8.356352 23 C 7.207982 9.424036 5.089848 2.592210 8.192306 24 C 6.386240 8.563595 4.252126 3.510804 7.374368 25 C 5.553165 7.756022 2.871230 4.833461 6.673599 26 C 4.022944 4.382453 4.426895 11.345027 4.658963 27 C 4.396847 4.502876 5.181690 11.508519 4.787250 28 C 5.482408 5.080286 6.531170 12.821390 5.634378 29 C 6.175029 5.529953 7.207921 13.914759 6.305144 30 C 5.915507 5.427860 6.690447 13.789895 6.207713 31 C 4.908439 4.873110 5.365948 12.571724 5.433834 32 H 2.101074 2.151185 6.371518 9.685083 1.081949 33 H 3.232396 2.149345 6.170079 12.300228 3.147145 34 H 3.262998 5.058664 1.906681 8.163001 4.411182 35 H 5.086795 6.131015 3.322074 10.947748 6.144431 36 H 6.909619 8.932969 3.350806 7.717454 8.208697 37 H 6.923264 9.125770 4.073568 5.635904 8.126755 38 H 8.111485 10.342245 5.835939 3.493279 9.153645 39 H 6.646542 8.714896 4.891959 3.494492 7.516675 40 H 5.143563 7.243575 2.525534 5.647321 6.242388 41 H 4.188422 4.577612 4.923456 10.698696 4.595737 42 H 7.122876 6.256770 8.280926 14.915695 7.130751 43 H 6.712472 6.093362 7.452642 14.704490 6.974856 44 H 3.262902 3.954967 4.085789 10.978688 4.118102 45 H 2.525565 4.187328 2.767146 9.223511 3.752846 46 H 5.648032 6.985952 2.990063 9.638146 6.684029 47 H 6.642926 7.932709 3.470417 10.546506 7.753033 48 H 6.086539 6.954894 4.179175 11.326855 6.993615 11 12 13 14 15 11 C 0.000000 12 C 2.523813 0.000000 13 C 3.393190 1.554157 0.000000 14 C 4.798805 2.543804 1.566103 0.000000 15 C 5.901282 3.918860 2.564192 1.534455 0.000000 16 C 5.454650 2.969532 2.522562 1.504346 2.481245 17 C 7.214625 4.789578 4.817665 3.915578 4.672502 18 C 6.681404 4.387824 4.270032 3.670743 4.346644 19 C 10.395030 8.971961 8.927803 8.919857 9.263326 20 C 7.400799 5.369046 5.282674 4.933504 5.478243 21 C 8.387354 6.411931 6.528218 6.146270 6.769014 22 C 9.269595 7.492028 7.594782 7.344565 7.885157 23 C 9.276122 7.683372 7.628822 7.543308 7.934233 24 C 8.393943 6.839687 6.597732 6.598999 6.872924 25 C 7.415384 5.641217 5.342543 5.237035 5.562487 26 C 3.319382 2.518484 1.525002 2.538028 2.997900 27 C 3.752893 3.588086 2.534632 3.622768 3.664268 28 C 4.416891 4.729876 3.809715 4.770087 4.655182 29 C 4.715341 5.090187 4.354570 5.125929 5.093297 30 C 4.371712 4.400237 3.851725 4.424440 4.633990 31 C 3.675737 3.114046 2.564712 3.127952 3.614829 32 H 3.132262 4.460887 5.220192 6.637872 7.643571 33 H 1.081054 2.858609 3.601934 4.874271 5.925673 34 H 4.415391 2.666160 1.923663 2.470061 3.065415 35 H 4.905731 2.736073 2.168891 1.093359 2.154217 36 H 8.131710 5.747485 5.876956 4.951734 5.671628 37 H 8.626099 6.565016 6.820614 6.312877 7.046722 38 H 10.104637 8.352774 8.556328 8.275260 8.863512 39 H 8.646944 7.296838 6.938846 7.074682 7.214801 40 H 6.870098 5.155211 4.626944 4.613646 4.791253 41 H 4.048363 3.828855 2.726278 3.862662 3.817577 42 H 5.548019 6.138495 5.438463 6.176491 6.056582 43 H 5.012784 5.081097 4.701141 5.099710 5.346361 44 H 2.716856 1.091089 2.189668 2.811062 4.223246 45 H 3.299422 1.091275 2.177361 2.733011 4.179109 46 H 6.091915 4.227435 2.788686 2.170468 1.092470 47 H 6.849761 4.710492 3.514996 2.171235 1.092976 48 H 5.883055 4.241215 2.831610 2.175068 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.432979 0.000000 18 C 2.229687 1.371908 0.000000 19 C 7.740303 6.610883 5.699225 0.000000 20 C 3.597316 2.535700 1.469431 4.229881 0.000000 21 C 4.722650 3.028503 2.502836 3.717684 1.403242 22 C 5.979256 4.406268 3.774370 2.452344 2.424901 23 C 6.327695 5.206788 4.270245 1.428988 2.800893 24 C 5.545500 4.944595 3.764676 2.452392 2.425339 25 C 4.161962 3.764130 2.486920 3.718334 1.402660 26 C 3.865289 6.247888 5.756035 10.290128 6.762854 27 C 4.871988 7.236016 6.550083 10.519084 7.365226 28 C 6.126773 8.529385 7.903098 11.853125 8.744972 29 C 6.579275 8.992575 8.553283 12.906814 9.546380 30 C 5.875479 8.224541 7.967914 12.730617 9.097341 31 C 4.534389 6.862919 6.616152 11.491488 7.769959 32 H 6.778153 7.957516 7.075136 8.929967 7.175050 33 H 5.731466 7.623092 7.225666 11.307627 8.093145 34 H 2.422941 4.172674 3.157569 7.099722 3.771669 35 H 2.119445 4.264706 4.333195 9.802784 5.702968 36 H 3.491694 1.080606 2.216048 6.607636 2.940758 37 H 4.828998 2.741407 2.729875 4.583036 2.163414 38 H 6.866380 5.069101 4.648070 2.675522 3.408055 39 H 6.187486 5.883555 4.634032 2.675959 3.408626 40 H 3.784551 4.035314 2.687868 4.592396 2.152635 41 H 4.887963 7.130614 6.268947 9.752244 6.897215 42 H 7.643353 10.059201 9.629524 13.923768 10.616397 43 H 6.521881 8.787644 8.671977 13.627039 9.876252 44 H 3.379668 5.139480 5.008737 9.885171 6.130634 45 H 2.556775 3.927368 3.540334 8.132688 4.485848 46 H 2.766980 4.796043 4.187497 8.573707 5.083854 47 H 2.690401 4.482072 4.395357 9.435928 5.582071 48 H 3.436365 5.706832 5.403154 10.241445 6.526127 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411747 1.402905 0.000000 24 C 2.790702 2.428524 1.401925 0.000000 25 C 2.415849 2.790360 2.411549 1.386178 0.000000 26 C 8.036272 9.077180 9.030881 7.922149 6.712036 27 C 8.697878 9.605013 9.358671 8.136339 7.052394 28 C 10.081124 10.988218 10.717049 9.472522 8.413221 29 C 10.846597 11.853370 11.708250 10.518020 9.377281 30 C 10.332283 11.439223 11.457124 10.361447 9.131458 31 C 8.978962 10.109916 10.189648 9.146665 7.884829 32 H 7.950996 8.403064 8.135521 7.371936 6.861281 33 H 9.105919 10.073224 10.138294 9.240101 8.181423 34 H 5.102814 5.998496 5.846029 4.729608 3.535342 35 H 6.804429 8.074365 8.403164 7.546260 6.171283 36 H 2.932178 4.252798 5.275720 5.289047 4.292004 37 H 1.085006 2.132890 3.389729 3.875480 3.404343 38 H 2.146994 1.084640 2.159793 3.411063 3.874974 39 H 3.875474 3.411329 2.158969 1.084779 2.148244 40 H 3.397846 3.874526 3.394851 2.142687 1.084191 41 H 8.247269 9.039772 8.662338 7.388241 6.405624 42 H 11.923653 12.919318 12.745115 11.534173 10.415436 43 H 11.065165 12.224303 12.324941 11.274805 10.012097 44 H 7.095127 8.253865 8.567167 7.791011 6.554645 45 H 5.426201 6.526782 6.825640 6.107252 4.917464 46 H 6.440603 7.428209 7.307457 6.150571 4.919990 47 H 6.779503 7.936326 8.091867 7.127206 5.814831 48 H 7.831909 8.934950 8.934951 7.822164 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410274 1.386630 0.000000 29 C 2.829659 2.430629 1.386346 0.000000 30 C 2.446015 2.787199 2.382688 1.391396 0.000000 31 C 1.396787 2.380913 2.724033 2.396916 1.385693 32 H 5.626972 5.615430 6.434919 7.196458 7.206190 33 H 3.175261 3.709746 4.123644 4.110899 3.623968 34 H 3.195828 3.611672 4.996597 5.879345 5.635648 35 H 2.766336 4.044084 5.002187 5.059987 4.106897 36 H 7.302171 8.312333 9.600643 10.033417 9.220823 37 H 8.340655 9.143691 10.514324 11.166384 10.527578 38 H 10.055510 10.629014 12.014591 12.850484 12.390227 39 H 8.144250 8.173396 9.454840 10.592505 10.577942 40 H 5.893147 6.116841 7.454655 8.467385 8.313486 41 H 2.147792 1.082752 2.148067 3.405817 3.869855 42 H 3.913637 3.407363 2.149267 1.084166 2.164568 43 H 3.413249 3.871096 3.380525 2.164457 1.084426 44 H 2.745966 3.997354 4.938184 4.996111 4.060389 45 H 3.463058 4.490892 5.717373 6.142635 5.438187 46 H 3.324183 3.653384 4.731830 5.436313 5.219642 47 H 4.007286 4.726375 5.636928 5.956816 5.402240 48 H 2.666388 3.192214 3.926270 4.231993 3.842706 31 32 33 34 35 31 C 0.000000 32 H 6.470704 0.000000 33 H 3.117100 4.163234 0.000000 34 H 4.434914 5.042230 4.992254 0.000000 35 H 2.835494 7.123683 4.774900 3.474304 0.000000 36 H 7.861102 8.762342 8.544089 5.215458 5.207899 37 H 9.150514 8.406381 9.278445 5.631164 6.818194 38 H 11.044677 9.158218 10.911199 7.021982 8.942646 39 H 9.440842 7.425804 9.519138 5.018940 8.084037 40 H 7.126609 6.496736 7.598572 2.751810 5.630514 41 H 3.369662 5.280062 4.272430 3.172682 4.523886 42 H 3.390750 7.977517 4.877974 6.933500 6.066761 43 H 2.136516 7.994219 4.119917 6.556855 4.579254 44 H 2.813416 5.156330 2.673263 3.645019 2.556162 45 H 4.109556 4.603395 3.784965 2.558645 3.023075 46 H 4.246820 7.427319 6.271327 2.645509 3.063038 47 H 4.425965 8.601981 6.839900 3.873591 2.512080 48 H 3.062081 7.887295 5.749827 3.741403 2.475635 36 37 38 39 40 36 H 0.000000 37 H 2.312167 0.000000 38 H 4.712162 2.456458 0.000000 39 H 6.302980 4.960223 4.307014 0.000000 40 H 4.764233 4.301340 4.959151 2.472218 0.000000 41 H 8.207645 8.803795 10.085499 7.323696 5.425312 42 H 11.096165 12.249429 13.921817 11.567036 9.485193 43 H 9.734939 11.177512 13.144225 11.543303 9.235517 44 H 6.030361 7.107109 9.061129 8.306147 6.113416 45 H 4.832727 5.528866 7.345055 6.678434 4.606703 46 H 5.806960 6.876200 8.453107 6.377279 4.041484 47 H 5.372182 6.964986 8.865004 7.545893 5.158550 48 H 6.702981 8.111890 9.923970 8.087155 5.702630 41 42 43 44 45 41 H 0.000000 42 H 4.291471 0.000000 43 H 4.953835 2.522228 0.000000 44 H 4.482626 5.996544 4.538945 0.000000 45 H 4.566483 7.202007 6.089949 1.771773 0.000000 46 H 3.494499 6.390399 6.054171 4.766648 4.410676 47 H 4.896082 6.869824 5.981175 4.904673 4.824807 48 H 3.557385 5.128039 4.538490 4.413756 4.739111 46 47 48 46 H 0.000000 47 H 1.775213 0.000000 48 H 1.774997 1.770828 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): 0.2293251 0.0722056 0.0655520 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 3119.1608494154 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. ------------------------------------------------------------------------------ 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= 3.77D-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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3257 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2461 1408. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.21003881 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 0.13517312D+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= 1.27D+03 7.78D+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= 4.49D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.42D-02 2.12D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 3.52D-05 1.24D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.72D-07 8.93D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.22D-10 4.88D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 5.82D-12 5.35D-07. 1 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 3.16D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 263.3158 Anisotropy = 145.1816 XX= 173.4777 YX= 91.2459 ZX= -134.3652 XY= 39.6906 YY= 326.8694 ZY= 52.3870 XZ= -81.5013 YZ= 41.5570 ZZ= 289.6003 Eigenvalues: 82.5718 347.2721 360.1035 2 F Isotropic = 312.5742 Anisotropy = 135.1479 XX= 314.4912 YX= 53.7465 ZX= 0.6486 XY= 41.0025 YY= 357.9573 ZY= 52.5266 XZ= 8.3611 YZ= 45.4421 ZZ= 265.2740 Eigenvalues: 240.5788 294.4710 402.6728 3 F Isotropic = 308.4385 Anisotropy = 113.3468 XX= 318.8745 YX= 41.7719 ZX= -12.2870 XY= 41.8827 YY= 340.6228 ZY= 51.7839 XZ= -11.3394 YZ= 50.9509 ZZ= 265.8182 Eigenvalues: 229.1135 312.1989 384.0030 4 O Isotropic = 294.5070 Anisotropy = 87.9001 XX= 259.1251 YX= 14.7032 ZX= -17.7968 XY= -3.3435 YY= 289.6715 ZY= -28.8041 XZ= -1.2803 YZ= -36.3371 ZZ= 334.7244 Eigenvalues: 257.7935 272.6204 353.1071 5 N Isotropic = 48.4131 Anisotropy = 139.3238 XX= -23.4021 YX= -66.9951 ZX= -28.4312 XY= -59.9209 YY= 71.8983 ZY= 33.5920 XZ= -32.7588 YZ= 26.4270 ZZ= 96.7429 Eigenvalues: -56.4708 60.4144 141.2956 6 N Isotropic = -31.4169 Anisotropy = 295.5365 XX= -131.3711 YX= -54.3390 ZX= -115.2995 XY= -45.8899 YY= 38.9203 ZY= 97.8150 XZ= -138.9748 YZ= 90.4272 ZZ= -1.8000 Eigenvalues: -209.4767 -50.3815 165.6074 7 N Isotropic = 13.2726 Anisotropy = 333.2928 XX= -62.4454 YX= -47.0874 ZX= -122.8799 XY= -62.5346 YY= 63.5084 ZY= 132.0611 XZ= -105.8209 YZ= 140.4276 ZZ= 38.7549 Eigenvalues: -143.2986 -52.3514 235.4678 8 N Isotropic = -29.5150 Anisotropy = 369.4227 XX= -39.9400 YX= 74.9298 ZX= -18.3865 XY= 84.2560 YY= 130.4147 ZY= 180.7699 XZ= 9.9521 YZ= 134.2903 ZZ= -179.0198 Eigenvalues: -251.1263 -54.1855 216.7668 9 N Isotropic = -0.3701 Anisotropy = 366.2415 XX= 47.0236 YX= -109.4795 ZX= 143.7704 XY= -108.0364 YY= -70.4148 ZY= -92.4555 XZ= 144.0022 YZ= -92.2834 ZZ= 22.2809 Eigenvalues: -136.0692 -108.8320 243.7909 10 C Isotropic = 50.7217 Anisotropy = 106.5268 XX= 8.9024 YX= -9.7767 ZX= -54.1562 XY= -13.1299 YY= 84.5633 ZY= 29.8938 XZ= -51.4372 YZ= 33.7020 ZZ= 58.6995 Eigenvalues: -25.1109 55.5365 121.7396 11 C Isotropic = 56.9367 Anisotropy = 106.9466 XX= 51.9799 YX= 2.3947 ZX= -41.7260 XY= -8.7604 YY= 67.1409 ZY= 56.9723 XZ= -39.3032 YZ= 55.4734 ZZ= 51.6893 Eigenvalues: -11.5476 54.1232 128.2345 12 C Isotropic = 139.5137 Anisotropy = 34.3988 XX= 145.2867 YX= 15.6230 ZX= -6.0344 XY= 17.4806 YY= 145.3188 ZY= 7.1355 XZ= 0.0137 YZ= 11.2387 ZZ= 127.9355 Eigenvalues: 119.4717 136.6230 162.4462 13 C Isotropic = 116.1934 Anisotropy = 21.3401 XX= 122.5732 YX= -5.6493 ZX= 10.1671 XY= -1.9194 YY= 119.8857 ZY= -4.2857 XZ= 11.9694 YZ= -2.4343 ZZ= 106.1213 Eigenvalues: 100.4655 117.6945 130.4201 14 C Isotropic = 152.0868 Anisotropy = 20.9018 XX= 145.4991 YX= 12.1642 ZX= -0.5336 XY= 11.7136 YY= 154.1325 ZY= -5.1983 XZ= -10.6161 YZ= -0.7962 ZZ= 156.6288 Eigenvalues: 136.6887 153.5503 166.0213 15 C Isotropic = 176.0471 Anisotropy = 26.2974 XX= 164.4902 YX= -1.0897 ZX= -1.4862 XY= 4.0145 YY= 177.8121 ZY= 14.1161 XZ= -2.0624 YZ= 7.9493 ZZ= 185.8390 Eigenvalues: 163.7078 170.8548 193.5787 16 C Isotropic = 21.0638 Anisotropy = 127.5737 XX= -2.3456 YX= 33.3461 ZX= -5.2388 XY= 13.1085 YY= 83.5704 ZY= 47.1183 XZ= 25.0074 YZ= 41.7114 ZZ= -18.0335 Eigenvalues: -34.7540 -8.1675 106.1129 17 C Isotropic = 76.6315 Anisotropy = 116.0952 XX= 64.3644 YX= 9.0257 ZX= 32.9127 XY= 10.8729 YY= 140.1144 ZY= 29.4805 XZ= 22.4243 YZ= 42.8176 ZZ= 25.4156 Eigenvalues: 5.0636 70.8025 154.0283 18 C Isotropic = 48.2875 Anisotropy = 86.6807 XX= 52.8474 YX= 6.9197 ZX= 17.0763 XY= 11.8708 YY= 87.1789 ZY= 42.8589 XZ= -8.7491 YZ= 39.0851 ZZ= 4.8363 Eigenvalues: -12.0777 50.8657 106.0747 19 C Isotropic = 80.2288 Anisotropy = 311.2375 XX= 119.4334 YX= -90.6522 ZX= 124.2912 XY= -90.4206 YY= 24.3820 ZY= -78.9403 XZ= 124.4194 YZ= -78.7308 ZZ= 96.8709 Eigenvalues: -30.7934 -16.2407 287.7204 20 C Isotropic = 61.5606 Anisotropy = 172.6100 XX= 35.7046 YX= 70.0199 ZX= -20.1332 XY= 78.1692 YY= 135.7113 ZY= 24.5978 XZ= -14.7595 YZ= 29.3611 ZZ= 13.2659 Eigenvalues: -24.9671 33.0150 176.6339 21 C Isotropic = 73.1374 Anisotropy = 163.5929 XX= 31.9072 YX= 73.3647 ZX= 27.0519 XY= 69.8831 YY= 147.5086 ZY= -11.9507 XZ= 33.4809 YZ= 0.5217 ZZ= 39.9964 Eigenvalues: -17.7595 54.9724 182.1994 22 C Isotropic = 65.1796 Anisotropy = 175.0663 XX= 69.0425 YX= 53.8108 ZX= 14.1842 XY= 52.5925 YY= 153.3849 ZY= 19.6367 XZ= 26.9469 YZ= 13.9628 ZZ= -26.8886 Eigenvalues: -31.3248 44.9732 181.8905 23 C Isotropic = 87.5499 Anisotropy = 130.5656 XX= 64.0274 YX= 57.9999 ZX= -29.9242 XY= 58.4256 YY= 141.4878 ZY= 33.6572 XZ= -31.2124 YZ= 31.2622 ZZ= 57.1344 Eigenvalues: 0.5749 87.4810 174.5936 24 C Isotropic = 64.7952 Anisotropy = 175.5367 XX= 14.8925 YX= 76.6376 ZX= 38.0068 XY= 78.4861 YY= 143.3949 ZY= -0.1988 XZ= 25.3653 YZ= 7.2693 ZZ= 36.0982 Eigenvalues: -32.5391 45.1050 181.8197 25 C Isotropic = 71.9515 Anisotropy = 167.1141 XX= 71.4362 YX= 51.7479 ZX= 20.9751 XY= 56.4946 YY= 154.7183 ZY= 8.7649 XZ= 23.8076 YZ= 12.8343 ZZ= -10.2999 Eigenvalues: -16.0953 48.5889 183.3610 26 C Isotropic = 67.6229 Anisotropy = 145.4610 XX= 58.6610 YX= 49.0147 ZX= 27.7869 XY= 52.8194 YY= 121.9355 ZY= 36.0844 XZ= 15.9998 YZ= 42.9977 ZZ= 22.2722 Eigenvalues: 7.9188 30.3530 164.5969 27 C Isotropic = 81.1268 Anisotropy = 149.4340 XX= 53.0132 YX= 73.1459 ZX= -1.3794 XY= 71.4275 YY= 123.7085 ZY= 43.2493 XZ= 8.4834 YZ= 38.4999 ZZ= 66.6586 Eigenvalues: 1.7917 60.8392 180.7495 28 C Isotropic = 40.8596 Anisotropy = 90.3893 XX= 7.5074 YX= 37.5717 ZX= 42.3922 XY= 36.3331 YY= 80.0870 ZY= 0.6042 XZ= 47.3418 YZ= -2.1047 ZZ= 34.9844 Eigenvalues: -33.9750 55.4347 101.1191 29 C Isotropic = 81.8921 Anisotropy = 142.5604 XX= 85.0010 YX= 42.3906 ZX= 27.6156 XY= 44.9919 YY= 135.6531 ZY= 41.4687 XZ= 22.4881 YZ= 43.8306 ZZ= 25.0223 Eigenvalues: 8.9149 59.8291 176.9324 30 C Isotropic = 80.9942 Anisotropy = 141.4355 XX= 56.6787 YX= 67.9994 ZX= 0.2659 XY= 67.9686 YY= 121.0735 ZY= 40.7218 XZ= 3.7676 YZ= 38.8696 ZZ= 65.2304 Eigenvalues: 6.1969 61.5011 175.2846 31 C Isotropic = 45.1053 Anisotropy = 79.9430 XX= 10.2340 YX= 37.5889 ZX= 34.8975 XY= 35.8343 YY= 79.1619 ZY= -3.3336 XZ= 41.8381 YZ= -4.8329 ZZ= 45.9201 Eigenvalues: -25.0679 61.9832 98.4007 32 H Isotropic = 23.8958 Anisotropy = 4.4102 XX= 24.9163 YX= 2.1815 ZX= 1.2160 XY= 2.6460 YY= 23.7865 ZY= -1.4540 XZ= 1.4247 YZ= -1.4540 ZZ= 22.9847 Eigenvalues: 20.3905 24.4610 26.8360 33 H Isotropic = 24.2812 Anisotropy = 7.6608 XX= 21.9402 YX= 2.9591 ZX= 2.2672 XY= 3.1433 YY= 28.1383 ZY= -0.0276 XZ= 0.1988 YZ= -0.9197 ZZ= 22.7650 Eigenvalues: 20.0483 23.4068 29.3884 34 H Isotropic = 25.3607 Anisotropy = 27.0915 XX= 22.4064 YX= -1.4224 ZX= -3.7739 XY= -0.0125 YY= 19.9714 ZY= -16.3323 XZ= -1.7771 YZ= -13.4578 ZZ= 33.7044 Eigenvalues: 10.0751 22.5853 43.4217 35 H Isotropic = 27.4720 Anisotropy = 5.9981 XX= 29.5319 YX= -2.4166 ZX= -1.7026 XY= -2.2568 YY= 26.5366 ZY= -4.9321 XZ= -0.0744 YZ= -3.5304 ZZ= 26.3474 Eigenvalues: 21.5544 29.3908 31.4707 36 H Isotropic = 23.6603 Anisotropy = 5.9822 XX= 25.2309 YX= -1.7653 ZX= -0.1058 XY= -0.3313 YY= 19.6051 ZY= -2.9485 XZ= 1.4045 YZ= -2.8404 ZZ= 26.1448 Eigenvalues: 18.4241 24.9083 27.6485 37 H Isotropic = 23.3853 Anisotropy = 8.9939 XX= 23.4058 YX= -2.3703 ZX= 2.4095 XY= -2.3547 YY= 18.8545 ZY= -1.0171 XZ= 1.6511 YZ= -2.9032 ZZ= 27.8956 Eigenvalues: 17.7382 23.0365 29.3812 38 H Isotropic = 23.5528 Anisotropy = 5.9147 XX= 25.9539 YX= -2.9942 ZX= -0.2835 XY= -3.1220 YY= 21.1604 ZY= -0.8043 XZ= 0.3819 YZ= -1.0679 ZZ= 23.5439 Eigenvalues: 19.5042 23.6582 27.4959 39 H Isotropic = 23.5031 Anisotropy = 6.9339 XX= 22.6408 YX= -1.9014 ZX= 1.3114 XY= -1.7126 YY= 20.7179 ZY= -2.2778 XZ= 0.6476 YZ= -1.7462 ZZ= 27.1507 Eigenvalues: 19.4172 22.9665 28.1257 40 H Isotropic = 23.0377 Anisotropy = 9.8965 XX= 24.6261 YX= -4.3995 ZX= 1.5233 XY= -5.5289 YY= 20.7827 ZY= -3.8476 XZ= 1.1273 YZ= -2.8954 ZZ= 23.7043 Eigenvalues: 16.7146 22.7632 29.6353 41 H Isotropic = 24.1809 Anisotropy = 11.3445 XX= 22.9756 YX= -1.5071 ZX= -4.8348 XY= -0.6320 YY= 20.1497 ZY= -1.0402 XZ= -4.1844 YZ= -0.6281 ZZ= 29.4176 Eigenvalues: 19.0428 21.7561 31.7439 42 H Isotropic = 24.2716 Anisotropy = 3.3671 XX= 24.9532 YX= -2.5196 ZX= -0.5630 XY= -2.2879 YY= 22.1628 ZY= -1.4814 XZ= -0.5478 YZ= -1.5035 ZZ= 25.6989 Eigenvalues: 20.3192 25.9793 26.5164 43 H Isotropic = 24.1443 Anisotropy = 5.5863 XX= 23.6684 YX= -1.5814 ZX= -1.0929 XY= -1.4549 YY= 21.6770 ZY= -2.1190 XZ= -0.7421 YZ= -2.1642 ZZ= 27.0875 Eigenvalues: 20.0870 24.4774 27.8685 44 H Isotropic = 26.8345 Anisotropy = 5.1190 XX= 28.1032 YX= -1.2847 ZX= 2.1835 XY= -2.6034 YY= 27.9775 ZY= -0.5464 XZ= 0.0037 YZ= -0.7383 ZZ= 24.4229 Eigenvalues: 24.1187 26.1377 30.2472 45 H Isotropic = 27.6307 Anisotropy = 8.2762 XX= 26.1316 YX= 5.0113 ZX= -2.7137 XY= 3.8868 YY= 28.0748 ZY= -2.7898 XZ= -0.7977 YZ= -1.0041 ZZ= 28.6858 Eigenvalues: 22.5434 27.2006 33.1482 46 H Isotropic = 29.9479 Anisotropy = 6.8786 XX= 29.7613 YX= -2.0218 ZX= 0.6737 XY= -3.3748 YY= 32.8367 ZY= 1.3931 XZ= 0.2595 YZ= 1.3630 ZZ= 27.2458 Eigenvalues: 26.4442 28.8659 34.5337 47 H Isotropic = 30.5487 Anisotropy = 9.8208 XX= 31.5331 YX= 4.7929 ZX= -0.0592 XY= 6.2108 YY= 31.2622 ZY= 2.2199 XZ= 0.0852 YZ= 1.3512 ZZ= 28.8510 Eigenvalues: 25.4071 29.1432 37.0959 48 H Isotropic = 30.7233 Anisotropy = 7.6304 XX= 26.4121 YX= 3.3081 ZX= 0.0927 XY= 3.3618 YY= 30.0136 ZY= -0.6715 XZ= 1.4705 YZ= -0.0221 ZZ= 35.7442 Eigenvalues: 24.3595 32.0002 35.8103 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 -- -89.01797 -24.77204 -24.76027 -19.19382 -14.46521 Alpha occ. eigenvalues -- -14.39644 -14.39631 -14.38018 -14.36594 -10.30836 Alpha occ. eigenvalues -- -10.30410 -10.30091 -10.30061 -10.27852 -10.27148 Alpha occ. eigenvalues -- -10.26646 -10.26591 -10.26248 -10.26020 -10.25805 Alpha occ. eigenvalues -- -10.25360 -10.24722 -10.24601 -10.24408 -10.24366 Alpha occ. eigenvalues -- -10.23687 -10.23541 -10.23436 -10.23332 -10.23012 Alpha occ. eigenvalues -- -10.20844 -8.03441 -5.98087 -5.97715 -5.97451 Alpha occ. eigenvalues -- -1.25667 -1.24805 -1.10763 -1.06048 -1.00893 Alpha occ. eigenvalues -- -0.93527 -0.92868 -0.90182 -0.89918 -0.86632 Alpha occ. eigenvalues -- -0.84718 -0.83562 -0.82089 -0.79676 -0.78655 Alpha occ. 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3.05501 Alpha virt. eigenvalues -- 3.06113 3.06907 3.08139 3.08969 3.13144 Alpha virt. eigenvalues -- 3.14927 3.17807 3.18346 3.19680 3.21833 Alpha virt. eigenvalues -- 3.23726 3.25856 3.26844 3.30126 3.33851 Alpha virt. eigenvalues -- 3.36640 3.37030 3.39090 3.40239 3.46552 Alpha virt. eigenvalues -- 3.47850 3.48439 3.49042 3.50365 3.52019 Alpha virt. eigenvalues -- 3.53162 3.57865 3.59736 3.77756 3.79692 Alpha virt. eigenvalues -- 3.84148 3.96661 4.03719 4.06397 4.06981 Alpha virt. eigenvalues -- 4.10401 4.11898 4.13685 4.15853 4.16181 Alpha virt. eigenvalues -- 4.19116 4.23320 4.25621 4.27416 4.31657 Alpha virt. eigenvalues -- 4.34212 4.39163 4.41165 4.43307 4.44775 Alpha virt. eigenvalues -- 4.45964 4.47961 4.53563 4.64378 4.65189 Alpha virt. eigenvalues -- 4.69139 4.76427 4.87031 4.91603 5.31139 Alpha virt. eigenvalues -- 5.78484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270152 -0.000059 0.000000 -0.000454 -0.000013 -0.000002 2 F -0.000059 9.098623 0.000000 0.000018 -0.000076 -0.000001 3 F 0.000000 0.000000 9.095678 0.000000 -0.000000 -0.000000 4 O -0.000454 0.000018 0.000000 8.244824 -0.002764 0.003570 5 N -0.000013 -0.000076 -0.000000 -0.002764 6.723910 0.289894 6 N -0.000002 -0.000001 -0.000000 0.003570 0.289894 6.796752 7 N -0.000000 -0.000000 0.000000 -0.000034 -0.076475 -0.068901 8 N -0.080870 -0.000000 0.000000 -0.019708 -0.000013 -0.000024 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000297 -0.116357 0.468009 11 C 0.000000 -0.000031 -0.000000 0.000492 0.380402 -0.107474 12 C 0.001363 -0.006220 0.000000 -0.060394 0.241611 -0.052370 13 C 0.001447 0.001633 -0.000032 0.230961 -0.051555 -0.002228 14 C -0.057241 -0.007002 0.000000 -0.044881 0.003790 -0.000002 15 C 0.000623 -0.000116 -0.000000 -0.005366 -0.000090 0.000000 16 C 0.312602 0.000263 -0.000000 -0.010263 0.000051 -0.000037 17 C 0.313549 -0.000000 0.000000 -0.000046 0.000000 0.000001 18 C -0.083245 0.000000 0.000000 0.000488 -0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003293 0.000000 0.000000 0.000101 -0.000000 -0.000003 21 C 0.000253 -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 -0.000001 0.000000 0.000000 25 C 0.000043 -0.000000 -0.000000 -0.000124 0.000000 0.000002 26 C -0.000220 -0.061165 0.003610 -0.051650 -0.003645 -0.000015 27 C 0.000003 0.002925 -0.038127 -0.008189 0.000853 0.000039 28 C 0.000000 -0.000063 0.284620 0.000781 -0.000018 0.000001 29 C 0.000000 0.002968 -0.043140 -0.000008 0.000013 0.000000 30 C -0.000001 -0.042983 0.003340 -0.000057 -0.000007 0.000001 31 C -0.000021 0.281326 0.000107 0.002983 -0.001094 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005306 -0.047601 33 H -0.000000 0.000063 0.000000 0.000014 -0.041629 0.003098 34 H 0.001120 0.000002 0.000000 0.282943 -0.000516 0.002050 35 H 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-0.003373 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000011 42 H -0.004879 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510238 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.519021 -0.020108 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020108 0.513752 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.543255 -0.026576 -0.025159 47 H -0.000000 -0.000001 -0.000003 -0.026576 0.545240 -0.025656 48 H -0.000001 -0.000006 -0.000003 -0.025159 -0.025656 0.541351 Mulliken charges: 1 1 S 0.346349 2 F -0.299621 3 F -0.304256 4 O -0.595405 5 N -0.285341 6 N -0.292268 7 N -0.523555 8 N -0.535410 9 N -0.539360 10 C 0.182322 11 C 0.271646 12 C -0.110966 13 C 0.237681 14 C -0.174425 15 C -0.377853 16 C 0.063178 17 C -0.396516 18 C 0.270167 19 C 0.283474 20 C 0.061756 21 C -0.155581 22 C -0.115410 23 C 0.038529 24 C -0.111624 25 C -0.145742 26 C -0.043197 27 C -0.187689 28 C 0.355040 29 C -0.186829 30 C -0.183127 31 C 0.331641 32 H 0.163150 33 H 0.188890 34 H 0.355373 35 H 0.172437 36 H 0.210343 37 H 0.164018 38 H 0.175775 39 H 0.175100 40 H 0.169307 41 H 0.176270 42 H 0.172550 43 H 0.175310 44 H 0.182146 45 H 0.183195 46 H 0.153055 47 H 0.152117 48 H 0.153357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346349 2 F -0.299621 3 F -0.304256 4 O -0.240032 5 N -0.285341 6 N -0.292268 7 N -0.523555 8 N -0.535410 9 N -0.539360 10 C 0.345472 11 C 0.460536 12 C 0.254375 13 C 0.237681 14 C -0.001988 15 C 0.080677 16 C 0.063178 17 C -0.186173 18 C 0.270167 19 C 0.283474 20 C 0.061756 21 C 0.008436 22 C 0.060365 23 C 0.038529 24 C 0.063476 25 C 0.023565 26 C -0.043197 27 C -0.011419 28 C 0.355040 29 C -0.014279 30 C -0.007817 31 C 0.331641 Electronic spatial extent (au): = 99945.8893 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4723 Y= 0.6951 Z= -3.0283 Tot= 11.8856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1448 YY= -193.7318 ZZ= -227.8752 XY= -94.0266 XZ= -86.7914 YZ= -6.1358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4391 YY= 12.8521 ZZ= -21.2912 XY= -94.0266 XZ= -86.7914 YZ= -6.1358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.0170 YYY= -5052.7052 ZZZ= -3825.2920 XYY= -976.3657 XXY= -1651.4293 XXZ= -1194.1926 XZZ= -962.1402 YZZ= -1521.5159 YYZ= -1190.6908 XYZ= -545.9064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.8127 YYYY= -92780.4064 ZZZZ= -57722.9964 XXXY= -2138.8999 XXXZ= -2748.6740 YYYX= -11432.1043 YYYZ= -26960.6142 ZZZX= -11947.3903 ZZZY= -23408.3196 XXYY= -15871.9276 XXZZ= -10706.6310 YYZZ= -21315.7676 XXYZ= -8313.6304 YYXZ= -4870.2032 ZZXY= -5218.0761 N-N= 3.119160849415D+03 E-N=-1.043826364461D+04 KE= 1.781230948787D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C22H17F2N5O1S1\J ACOL\28-Feb-2024\0\\# apf/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solven t=dmso)\\gaussian input\\0,1\S,0,-2.965486,7.979603,6.699425\F,0,-1.99 2928,10.817312,2.79\F,0,2.391721,9.344666,-0.041141\O,0,1.083765,8.428 165,4.480961\N,0,1.110813,11.214838,5.090537\N,0,2.125981,10.941476,5. 938229\N,0,2.680503,12.652114,4.565141\N,0,-0.489386,7.380085,6.492349 \N,0,3.766337,4.199552,11.972101\C,0,3.039765,11.828161,5.583324\C,0,1 .458923,12.232377,4.28168\C,0,-0.109654,10.439076,5.114307\C,0,-0.0531 4,9.196324,4.182762\C,0,-1.35256,8.344645,4.379813\C,0,-1.369928,7.119 548,3.456023\C,0,-1.475388,7.895772,5.810366\C,0,-2.183656,7.277684,8. 054405\C,0,-0.864064,7.030349,7.772209\C,0,2.981157,4.681601,11.262026 \C,0,0.123594,6.433524,8.681911\C,0,-0.110602,6.362707,10.063658\C,0,0 .820012,5.786812,10.91281\C,0,2.016297,5.273467,10.389818\C,0,2.265863 ,5.345459,9.012165\C,0,1.325423,5.920762,8.171875\C,0,0.072056,9.64587 ,2.730913\C,0,1.188584,9.284524,1.974889\C,0,1.303367,9.709071,0.65985 \C,0,0.339649,10.492823,0.044273\C,0,-0.778889,10.860404,0.785717\C,0, -0.891559,10.436086,2.100025\H,0,3.997562,11.885218,6.083306\H,0,0.800 4,12.633049,3.523731\H,0,0.898005,7.980131,5.330228\H,0,-2.210837,8.97 9664,4.144131\H,0,-2.73385,7.070066,8.960987\H,0,-1.020684,6.776071,10 .485699\H,0,0.630822,5.739514,11.979775\H,0,3.190785,4.948412,8.607666 \H,0,1.513897,5.969603,7.105309\H,0,1.961103,8.671646,2.422043\H,0,0.4 62832,10.805713,-0.986427\H,0,-1.565315,11.471704,0.356968\H,0,-0.9417 92,11.087784,4.83646\H,0,-0.251483,10.115235,6.146728\H,0,-0.490346,6. 497009,3.635663\H,0,-2.265412,6.51978,3.637634\H,0,-1.371616,7.427554, 2.407631\\Version=ES64L-G16RevA.03\HF=-1794.2100388\RMSD=3.395e-09\Dip ole=-4.5135572,0.2734745,-1.1914229\Quadrupole=6.2742801,9.5552228,-15 .829503,-69.9064511,-64.5272734,-4.5617935\PG=C01 [X(C22H17F2N5O1S1)]\ \@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 31 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 12.4 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:53:10 2024.