Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-73798.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= 73800. 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. --------------------------------------------------------------------- # cam-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=-40/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97615 7.92724 6.67027 F -1.99978 10.81399 2.82165 F 2.35798 9.39087 -0.06354 O 1.08591 8.42195 4.4592 N 1.12692 11.192 5.09279 N 2.1314 10.91369 5.95436 N 2.71892 12.60229 4.57701 N -0.49001 7.38204 6.48953 N 3.76526 4.25378 11.9951 C 3.05827 11.78256 5.6057 C 1.49907 12.19793 4.28233 C -0.10309 10.42807 5.11149 C -0.05569 9.19185 4.17461 C -1.34906 8.33576 4.37075 C -1.36183 7.11287 3.44286 C -1.47489 7.87824 5.80091 C -2.19235 7.23201 8.03291 C -0.87289 7.01562 7.76542 C 2.98366 4.72325 11.28252 C 0.12226 6.43359 8.68338 C -0.11397 6.37493 10.06093 C 0.81784 5.81306 10.9155 C 2.01364 5.30425 10.40006 C 2.26483 5.36534 9.02699 C 1.32399 5.92639 8.18023 C 0.06427 9.65157 2.72502 C 1.17375 9.30238 1.95947 C 1.27497 9.74379 0.6519 C 0.30809 10.53184 0.05444 C -0.80398 10.88775 0.80688 C -0.90231 10.44533 2.11253 H 4.01077 11.83224 6.1143 H 0.85716 12.59957 3.51168 H 0.92865 7.98872 5.31997 H -2.20788 8.96812 4.13665 H -2.74248 7.00709 8.93375 H -1.02708 6.78663 10.47532 H 0.62846 5.77352 11.98177 H 3.19277 4.97144 8.62909 H 1.51368 5.96896 7.115 H 1.95216 8.68873 2.39154 H 0.42674 10.85616 -0.97214 H -1.59548 11.50252 0.39547 H -0.92833 11.08314 4.83285 H -0.24656 10.10454 6.14178 H -0.47598 6.49979 3.61624 H -2.24947 6.50426 3.62734 H -1.37155 7.42135 2.39617 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927241 6.670269 2 9 0 -1.999781 10.813994 2.821648 3 9 0 2.357981 9.390868 -0.063537 4 8 0 1.085908 8.421953 4.459198 5 7 0 1.126924 11.192005 5.092794 6 7 0 2.131399 10.913692 5.954357 7 7 0 2.718923 12.602287 4.577009 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765255 4.253780 11.995098 10 6 0 3.058270 11.782556 5.605704 11 6 0 1.499074 12.197930 4.282334 12 6 0 -0.103091 10.428070 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335759 4.370748 15 6 0 -1.361827 7.112873 3.442858 16 6 0 -1.474885 7.878242 5.800911 17 6 0 -2.192352 7.232014 8.032912 18 6 0 -0.872893 7.015624 7.765421 19 6 0 2.983657 4.723245 11.282516 20 6 0 0.122261 6.433587 8.683378 21 6 0 -0.113968 6.374929 10.060927 22 6 0 0.817842 5.813055 10.915498 23 6 0 2.013641 5.304247 10.400057 24 6 0 2.264827 5.365342 9.026992 25 6 0 1.323991 5.926386 8.180233 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173749 9.302382 1.959469 28 6 0 1.274967 9.743788 0.651899 29 6 0 0.308090 10.531844 0.054440 30 6 0 -0.803975 10.887751 0.806875 31 6 0 -0.902306 10.445334 2.112533 32 1 0 4.010768 11.832236 6.114301 33 1 0 0.857163 12.599575 3.511682 34 1 0 0.928654 7.988717 5.319974 35 1 0 -2.207875 8.968118 4.136647 36 1 0 -2.742478 7.007085 8.933747 37 1 0 -1.027084 6.786631 10.475318 38 1 0 0.628457 5.773522 11.981766 39 1 0 3.192767 4.971440 8.629088 40 1 0 1.513682 5.968959 7.115004 41 1 0 1.952157 8.688730 2.391536 42 1 0 0.426744 10.856161 -0.972139 43 1 0 -1.595482 11.502516 0.395468 44 1 0 -0.928326 11.083144 4.832848 45 1 0 -0.246558 10.104539 6.141776 46 1 0 -0.475982 6.499787 3.616239 47 1 0 -2.249474 6.504256 3.627342 48 1 0 -1.371549 7.421353 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797093 0.000000 5 N 5.475609 3.882947 5.598870 2.841886 0.000000 6 N 5.959735 5.185601 6.211713 3.088254 1.352301 7 N 7.659739 5.342794 5.654923 4.489522 2.188468 8 N 2.551626 5.245104 7.422208 2.772578 4.368201 9 N 9.343158 12.665869 13.182593 9.019000 10.136151 10 C 7.239539 5.854311 6.192808 4.061815 2.083729 11 C 6.630883 4.036195 5.244417 3.802629 1.344331 12 C 4.115625 2.998294 5.823540 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848373 15 C 3.699379 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945033 18 C 2.540487 6.335486 8.796187 4.092160 5.346434 19 C 8.188874 11.555006 12.284588 7.989966 9.143575 20 C 3.985441 7.619115 9.500130 4.767170 6.045178 21 C 4.700883 8.698779 10.849479 6.083533 7.030390 22 C 6.073393 9.922641 11.649549 6.968645 7.933002 23 C 6.759393 10.192995 11.238587 6.773078 7.976152 24 C 6.291682 9.294137 9.942397 5.621162 7.121990 25 C 4.977408 7.978133 9.001751 4.486718 6.107197 26 C 5.270909 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651701 3.659316 28 C 7.588978 4.071502 1.345110 4.034664 4.673414 29 C 7.831945 3.614321 2.348999 4.945557 5.146971 30 C 6.918261 2.344078 3.605030 4.794922 4.710631 31 C 5.604870 1.357647 4.059144 3.681562 3.682017 32 H 8.023407 6.928570 6.845266 4.787923 3.125688 33 H 6.819211 3.438979 5.032936 4.289829 2.133996 34 H 4.132135 4.774888 5.743796 0.976400 3.217449 35 H 2.844803 2.275914 6.218304 3.354302 4.120774 36 H 2.454510 7.238916 10.613587 6.056400 6.873045 37 H 4.424730 8.703129 11.371375 6.582759 7.281390 38 H 6.770795 10.780619 12.695108 7.988271 8.778745 39 H 7.115421 9.737780 9.787234 5.808001 7.447719 40 H 4.918456 7.365575 7.997109 3.640532 5.614190 41 H 6.570814 4.507722 2.585551 2.257606 3.774148 42 H 8.863669 4.503623 2.588883 5.988262 6.114446 43 H 7.352683 2.554187 4.505509 5.761391 5.438086 44 H 4.186813 2.294642 6.134998 3.358376 2.074482 45 H 3.531371 3.821043 6.767485 2.727202 2.041910 46 H 4.197088 4.643891 5.470873 2.616257 5.173629 47 H 3.436909 4.391507 6.571435 3.936282 5.960084 48 H 4.593317 3.476452 4.882474 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430660 6.419187 0.000000 9 N 9.138625 11.216970 7.629187 0.000000 10 C 1.317412 1.358429 5.721535 9.899831 0.000000 11 C 2.201082 1.318472 5.658708 11.301850 2.086848 12 C 2.437045 3.602313 3.365560 10.023470 3.474634 13 C 3.303874 4.414912 2.970343 10.007208 4.296104 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740773 6.933432 3.180370 10.373148 6.783885 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047311 8.056284 2.302716 7.749960 7.359878 18 C 5.244107 7.367355 1.381575 6.857869 6.545385 19 C 8.212019 10.349551 6.489084 1.157180 9.059008 20 C 5.617431 7.852247 2.467263 5.384278 6.834010 21 C 6.519659 8.768045 3.729682 4.825833 7.691199 22 C 7.235665 9.480729 4.874561 3.504871 8.297492 23 C 7.158491 9.363050 5.087010 2.591484 8.126842 24 C 6.343743 8.507757 4.253807 3.506638 7.315422 25 C 5.520838 7.713411 2.875410 4.828103 6.628020 26 C 4.036655 4.379925 4.430529 11.347591 4.669417 27 C 4.412771 4.486474 5.193966 11.529013 4.795593 28 C 5.497109 5.065818 6.539952 12.845617 5.645966 29 C 6.187025 5.527430 7.208929 13.926428 6.320151 30 C 5.925678 5.437311 6.684400 13.786362 6.224658 31 C 4.917554 4.882560 5.358348 12.561312 5.447620 32 H 2.097935 2.150607 6.340506 9.595678 1.080922 33 H 3.229944 2.145013 6.156715 12.250618 3.146001 34 H 3.225603 5.004207 1.936111 8.158023 4.360060 35 H 5.091034 6.137951 3.317046 10.938854 6.149103 36 H 6.920478 8.950662 3.344906 7.700854 8.217644 37 H 6.888232 9.090901 4.065641 5.629527 8.084709 38 H 8.062868 10.287493 5.831201 3.485584 9.092120 39 H 6.602352 8.652959 4.894028 3.488954 7.453203 40 H 5.116548 7.203823 2.530372 5.641519 6.201746 41 H 4.204316 4.547543 4.946230 10.732405 4.596316 42 H 7.133408 6.252686 8.281697 14.929378 7.145009 43 H 6.718452 6.108099 7.438954 14.691259 6.991594 44 H 3.263191 3.959252 4.078591 10.952979 4.120611 45 H 2.518836 4.181067 2.755395 9.197141 3.744997 46 H 5.634518 6.954927 3.005726 9.655978 6.660072 47 H 6.637030 7.922930 3.472517 10.548031 7.742513 48 H 6.093255 6.951984 4.187395 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545369 1.563387 0.000000 15 C 5.894682 3.919094 2.561955 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506825 2.481730 17 C 7.235591 4.807750 4.826264 3.916739 4.666108 18 C 6.679403 4.390980 4.277586 3.673322 4.351214 19 C 10.347823 8.952907 8.929077 8.921615 9.276518 20 C 7.381900 5.363304 5.288544 4.937795 5.488806 21 C 8.360705 6.397261 6.525888 6.143976 6.774995 22 C 9.231986 7.472144 7.590713 7.341202 7.891821 23 C 9.231153 7.661789 7.625733 7.539919 7.941507 24 C 8.353587 6.824175 6.600954 6.600314 6.883970 25 C 7.386240 5.631951 5.349001 5.240462 5.573517 26 C 3.311769 2.515200 1.525465 2.537184 2.999010 27 C 3.726357 3.582284 2.535855 3.621213 3.663815 28 C 4.387835 4.717550 3.805882 4.764230 4.654444 29 C 4.697805 5.074805 4.347837 5.118539 5.095033 30 C 4.370288 4.385464 3.844169 4.417122 4.637813 31 C 3.680524 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222077 6.632727 7.633726 33 H 1.080404 2.863027 3.589616 4.877041 5.918830 34 H 4.372591 2.656766 1.930886 2.491875 3.088199 35 H 4.918778 2.740785 2.164121 1.091901 2.153851 36 H 8.159122 5.768805 5.885701 4.952570 5.662795 37 H 8.603295 6.548621 6.813784 6.306286 7.047977 38 H 10.065398 8.330702 8.550132 8.270624 8.869501 39 H 8.601455 7.280862 6.943105 7.076742 7.226828 40 H 6.842829 5.148949 4.636365 4.618221 4.802265 41 H 4.011843 3.827209 2.732014 3.865215 3.817210 42 H 5.528085 6.121649 5.430622 6.168658 6.058332 43 H 5.016732 5.061875 4.689567 5.088411 5.348845 44 H 2.727285 1.089853 2.184439 2.817566 4.228835 45 H 3.299552 1.089373 2.176967 2.735074 4.180676 46 H 6.067402 4.219745 2.781301 2.168488 1.091172 47 H 6.848252 4.712323 3.512175 2.172051 1.091955 48 H 5.883347 4.245269 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418637 25 C 4.159882 3.753803 2.486927 3.718360 1.398057 26 C 3.869733 6.254628 5.764735 10.297670 6.772064 27 C 4.878536 7.245948 6.567121 10.543409 7.385565 28 C 6.128154 8.532916 7.915704 11.880046 8.763037 29 C 6.575905 8.988721 8.556737 12.921616 9.554518 30 C 5.869213 8.216302 7.963635 12.731314 9.095977 31 C 4.530115 6.858610 6.612028 11.486148 7.766586 32 H 6.769392 7.957500 7.055217 8.848907 7.132044 33 H 5.741951 7.651913 7.229654 11.266961 8.081208 34 H 2.453672 4.203964 3.189466 7.101989 3.792253 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723923 4.582049 2.157935 38 H 6.859800 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021511 2.685943 4.591382 2.147494 41 H 4.901566 7.150112 6.297526 9.789719 6.929752 42 H 7.639267 10.054106 9.632431 13.940123 10.624541 43 H 6.509126 8.770632 8.658553 13.618181 9.865806 44 H 3.392237 5.164240 5.014756 9.866618 6.127699 45 H 2.565419 3.951444 3.545408 8.112942 4.480140 46 H 2.769610 4.794693 4.199921 8.596337 5.102761 47 H 2.685559 4.465640 4.390919 9.442423 5.585125 48 H 3.436812 5.699334 5.407597 10.257422 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406303 1.384537 0.000000 26 C 8.036401 9.076677 9.033577 7.932786 6.724826 27 C 8.709869 9.618343 9.377315 8.163370 7.079394 28 C 10.090003 11.000050 10.736934 9.502252 8.441017 29 C 10.843793 11.852822 11.716163 10.536994 9.395255 30 C 10.318874 11.426596 11.451795 10.367491 9.138369 31 C 8.964744 10.095004 10.179223 9.145862 7.886335 32 H 7.897563 8.335275 8.060450 7.304300 6.809252 33 H 9.087460 10.043649 10.099949 9.205123 8.157496 34 H 5.115467 6.004638 5.847292 4.733861 3.548321 35 H 6.797512 8.066115 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260265 5.270400 4.274560 37 H 1.083974 2.131985 3.383657 3.867090 3.396320 38 H 2.145346 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388713 2.141091 1.082824 41 H 8.272974 9.067199 8.694534 7.427782 6.444699 42 H 11.920669 12.919048 12.754169 11.554664 10.434254 43 H 11.041201 12.201030 12.310000 11.272537 10.010950 44 H 7.082604 8.235385 8.546615 7.776910 6.547524 45 H 5.411776 6.506781 6.803254 6.090280 4.907025 46 H 6.456055 7.444781 7.324461 6.170514 4.939507 47 H 6.779980 7.937468 8.092209 7.129675 5.816563 48 H 7.837409 8.941978 8.944486 7.836976 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389070 0.000000 31 C 1.392648 2.374820 2.714063 2.389203 1.382080 32 H 5.640687 5.631294 6.456319 7.219609 7.227902 33 H 3.152495 3.658015 4.063058 4.065651 3.606342 34 H 3.200944 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308864 8.321405 9.603042 10.028558 9.212134 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052113 10.639391 12.022765 12.845442 12.372768 39 H 8.157768 8.204713 9.491512 10.619041 10.590736 40 H 5.910534 6.148724 7.488528 8.492640 8.328177 41 H 2.145317 1.081282 2.144311 3.400300 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966472 4.032629 45 H 3.460640 4.489145 5.708233 6.127470 5.420821 46 H 3.319625 3.649800 4.730399 5.436788 5.220568 47 H 4.009143 4.725438 5.636445 5.960556 5.409208 48 H 2.672753 3.194921 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990293 4.953286 0.000000 35 H 2.825547 7.126416 4.792966 3.492464 0.000000 36 H 7.857274 8.765711 8.580918 5.244060 5.209954 37 H 9.128957 8.358023 9.264606 5.643358 6.806754 38 H 11.025916 9.087089 10.880700 7.026854 8.932867 39 H 9.444502 7.352809 9.477939 5.018008 8.082227 40 H 7.134399 6.450958 7.574960 2.764745 5.631656 41 H 3.363251 5.289470 4.212891 3.180146 4.519882 42 H 3.383837 8.000974 4.830052 6.932881 6.050258 43 H 2.132238 8.015223 4.114583 6.555060 4.560112 44 H 2.794207 5.157316 2.689426 3.641585 2.568127 45 H 4.096455 4.594618 3.789565 2.556009 3.026344 46 H 4.243846 7.403124 6.244647 2.663199 3.059891 47 H 4.431885 8.588537 6.842330 3.894756 2.516295 48 H 3.073288 7.889848 5.746782 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822777 10.110546 7.366438 5.468141 42 H 11.089902 12.235970 13.916809 11.595878 9.511470 43 H 9.717341 11.142981 13.115242 11.548800 9.243339 44 H 6.059932 7.092760 9.040060 8.291428 6.109544 45 H 4.859932 5.513377 7.323172 6.660659 4.598765 46 H 5.802607 6.887159 8.469315 6.397204 4.059790 47 H 5.352927 6.961950 8.866389 7.548839 5.158650 48 H 6.692604 8.111358 9.929702 8.104585 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282400 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471063 5.965368 4.506807 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894165 6.874332 5.987931 4.915780 4.826602 48 H 3.557146 5.135882 4.550698 4.420696 4.742852 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771973 1.768502 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): 0.2303111 0.0724361 0.0654473 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 3121.4797337683 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 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 0.13385406D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 8.48D+02 5.25D+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= 9.07D+00 7.63D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.04D-01 6.32D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 7.85D-04 5.77D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.02D-05 7.22D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.08D-07 9.76D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.31D-09 1.13D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 1.98D-11 7.75D-07. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 2.27D-13 7.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 265.9341 Anisotropy = 173.9785 XX= 172.9920 YX= 91.2118 ZX= -153.8696 XY= 40.0075 YY= 319.3027 ZY= 39.5657 XZ= -98.3920 YZ= 32.9609 ZZ= 305.5075 Eigenvalues: 73.9063 341.9762 381.9197 2 F Isotropic = 323.5774 Anisotropy = 117.7820 XX= 326.6385 YX= 46.7778 ZX= -0.8654 XY= 34.5692 YY= 362.2803 ZY= 48.2976 XZ= 6.7908 YZ= 41.2544 ZZ= 281.8134 Eigenvalues: 258.4409 310.1926 402.0987 3 F Isotropic = 316.9909 Anisotropy = 101.5829 XX= 328.1623 YX= 37.6760 ZX= -13.4995 XY= 38.2110 YY= 343.8883 ZY= 48.8247 XZ= -12.9000 YZ= 48.3417 ZZ= 278.9219 Eigenvalues: 242.1014 324.1584 384.7128 4 O Isotropic = 297.7678 Anisotropy = 88.9896 XX= 262.8403 YX= 12.8700 ZX= -16.1870 XY= -3.2567 YY= 291.3842 ZY= -29.0507 XZ= 1.7448 YZ= -37.8339 ZZ= 339.0789 Eigenvalues: 261.9758 274.2333 357.0942 5 N Isotropic = 49.8266 Anisotropy = 139.9028 XX= -24.7407 YX= -69.1049 ZX= -27.3287 XY= -63.1289 YY= 74.8806 ZY= 31.9665 XZ= -32.3392 YZ= 25.0629 ZZ= 99.3400 Eigenvalues: -59.0178 65.4026 143.0951 6 N Isotropic = -34.4689 Anisotropy = 298.8589 XX= -132.5860 YX= -53.9020 ZX= -116.5193 XY= -46.9860 YY= 38.2716 ZY= 100.0546 XZ= -139.1170 YZ= 93.4383 ZZ= -9.0922 Eigenvalues: -213.1506 -55.0263 164.7704 7 N Isotropic = 11.2295 Anisotropy = 338.0134 XX= -63.3791 YX= -48.4699 ZX= -123.6003 XY= -64.6501 YY= 65.1021 ZY= 134.7150 XZ= -104.6318 YZ= 144.2437 ZZ= 31.9656 Eigenvalues: -146.6189 -56.2643 236.5718 8 N Isotropic = -33.6900 Anisotropy = 377.4880 XX= -46.3775 YX= 71.6331 ZX= -21.6462 XY= 77.1982 YY= 133.0340 ZY= 184.5433 XZ= 10.5923 YZ= 140.7575 ZZ= -187.7265 Eigenvalues: -261.3372 -57.7015 217.9687 9 N Isotropic = 1.7082 Anisotropy = 378.7193 XX= 50.8866 YX= -110.3929 ZX= 150.9910 XY= -109.0316 YY= -72.4809 ZY= -94.1951 XZ= 150.9832 YZ= -94.1126 ZZ= 26.7190 Eigenvalues: -137.3152 -111.7478 254.1878 10 C Isotropic = 49.1859 Anisotropy = 109.7491 XX= 7.1564 YX= -9.4630 ZX= -56.2789 XY= -12.3980 YY= 84.9083 ZY= 31.4816 XZ= -53.3998 YZ= 35.1478 ZZ= 55.4929 Eigenvalues: -29.3843 54.5900 122.3519 11 C Isotropic = 55.1081 Anisotropy = 110.4169 XX= 51.5902 YX= 2.0975 ZX= -42.5940 XY= -9.0574 YY= 66.8022 ZY= 59.5153 XZ= -39.7000 YZ= 58.3527 ZZ= 46.9319 Eigenvalues: -16.6609 53.2659 128.7193 12 C Isotropic = 139.5505 Anisotropy = 33.8765 XX= 145.6852 YX= 15.0747 ZX= -5.2701 XY= 17.5768 YY= 144.8289 ZY= 6.5451 XZ= 0.2922 YZ= 10.5750 ZZ= 128.1373 Eigenvalues: 120.4264 136.0903 162.1348 13 C Isotropic = 117.1587 Anisotropy = 22.3057 XX= 124.2308 YX= -6.2311 ZX= 10.0080 XY= -2.2704 YY= 120.6597 ZY= -4.6566 XZ= 11.7671 YZ= -2.7331 ZZ= 106.5857 Eigenvalues: 101.2712 118.1758 132.0292 14 C Isotropic = 152.4333 Anisotropy = 20.7754 XX= 146.4107 YX= 11.2185 ZX= -0.3734 XY= 11.2770 YY= 154.0957 ZY= -5.6391 XZ= -10.7955 YZ= -1.6207 ZZ= 156.7936 Eigenvalues: 138.0231 152.9933 166.2836 15 C Isotropic = 176.1760 Anisotropy = 25.4110 XX= 164.9469 YX= -0.4536 ZX= -2.0559 XY= 4.5013 YY= 177.9012 ZY= 13.8425 XZ= -2.5041 YZ= 7.3936 ZZ= 185.6799 Eigenvalues: 163.6444 171.7670 193.1167 16 C Isotropic = 16.5685 Anisotropy = 138.1481 XX= -8.4395 YX= 33.3969 ZX= -6.4352 XY= 12.6038 YY= 84.7276 ZY= 51.4000 XZ= 26.7294 YZ= 46.7860 ZZ= -26.5825 Eigenvalues: -45.1975 -13.7641 108.6672 17 C Isotropic = 76.3998 Anisotropy = 116.7238 XX= 66.4200 YX= 6.2637 ZX= 33.1414 XY= 7.2682 YY= 139.8967 ZY= 32.6527 XZ= 21.4349 YZ= 45.4832 ZZ= 22.8826 Eigenvalues: 1.8124 73.1712 154.2156 18 C Isotropic = 47.0241 Anisotropy = 91.8736 XX= 53.3030 YX= 5.7750 ZX= 16.6806 XY= 11.0639 YY= 87.7204 ZY= 47.4919 XZ= -11.6265 YZ= 43.0029 ZZ= 0.0488 Eigenvalues: -19.1274 51.9265 108.2731 19 C Isotropic = 82.3741 Anisotropy = 313.8722 XX= 122.0770 YX= -89.4029 ZX= 126.7036 XY= -89.3633 YY= 24.0599 ZY= -78.5616 XZ= 126.9193 YZ= -78.3539 ZZ= 100.9856 Eigenvalues: -29.2602 -15.2397 291.6223 20 C Isotropic = 59.4509 Anisotropy = 177.2953 XX= 31.8383 YX= 71.1348 ZX= -24.1630 XY= 80.3738 YY= 136.6912 ZY= 24.5982 XZ= -18.2874 YZ= 29.9162 ZZ= 9.8233 Eigenvalues: -32.0514 32.7564 177.6478 21 C Isotropic = 72.2134 Anisotropy = 164.5051 XX= 27.3894 YX= 74.3600 ZX= 27.3104 XY= 70.1595 YY= 147.7380 ZY= -14.1244 XZ= 34.0418 YZ= -0.8956 ZZ= 41.5128 Eigenvalues: -21.6869 56.4437 181.8834 22 C Isotropic = 64.0759 Anisotropy = 176.4664 XX= 69.0014 YX= 52.8732 ZX= 15.0243 XY= 51.8010 YY= 154.3910 ZY= 17.9334 XZ= 26.5756 YZ= 13.0718 ZZ= -31.1647 Eigenvalues: -35.4639 45.9714 181.7202 23 C Isotropic = 84.3773 Anisotropy = 135.9410 XX= 59.0769 YX= 59.9612 ZX= -34.0389 XY= 60.3955 YY= 141.5421 ZY= 34.9150 XZ= -35.3279 YZ= 32.6731 ZZ= 52.5129 Eigenvalues: -8.5605 86.6878 175.0046 24 C Isotropic = 63.5467 Anisotropy = 177.4607 XX= 10.6455 YX= 77.4827 ZX= 38.1392 XY= 79.0825 YY= 143.9607 ZY= -1.0191 XZ= 26.6180 YZ= 5.6621 ZZ= 36.0340 Eigenvalues: -36.7825 45.5689 181.8539 25 C Isotropic = 70.5516 Anisotropy = 169.8996 XX= 70.7525 YX= 51.3133 ZX= 21.0873 XY= 55.8942 YY= 156.1312 ZY= 8.4458 XZ= 23.8094 YZ= 12.3361 ZZ= -15.2289 Eigenvalues: -20.7862 48.6229 183.8180 26 C Isotropic = 65.0963 Anisotropy = 149.8855 XX= 57.2122 YX= 50.0875 ZX= 28.0688 XY= 53.9676 YY= 120.2823 ZY= 38.6958 XZ= 16.9890 YZ= 45.3428 ZZ= 17.7945 Eigenvalues: 2.3262 27.9428 165.0200 27 C Isotropic = 79.1442 Anisotropy = 152.4661 XX= 50.1795 YX= 74.6802 ZX= -0.5425 XY= 73.0837 YY= 121.9826 ZY= 44.1707 XZ= 8.5885 YZ= 39.8928 ZZ= 65.2706 Eigenvalues: -2.1087 58.7530 180.7883 28 C Isotropic = 38.9203 Anisotropy = 95.2903 XX= 4.1555 YX= 38.8912 ZX= 45.8867 XY= 37.4788 YY= 80.5358 ZY= 0.7739 XZ= 50.6050 YZ= -1.9017 ZZ= 32.0697 Eigenvalues: -40.3090 54.6227 102.4472 29 C Isotropic = 80.6797 Anisotropy = 144.6388 XX= 85.0419 YX= 42.3823 ZX= 28.0404 XY= 44.7636 YY= 134.4785 ZY= 43.7368 XZ= 23.4943 YZ= 45.7648 ZZ= 22.5186 Eigenvalues: 5.2682 59.6653 177.1055 30 C Isotropic = 79.8733 Anisotropy = 143.1117 XX= 54.7164 YX= 69.5829 ZX= 0.2926 XY= 69.5155 YY= 119.1158 ZY= 41.6641 XZ= 3.5177 YZ= 39.9552 ZZ= 65.7877 Eigenvalues: 2.7621 61.5767 175.2811 31 C Isotropic = 43.7968 Anisotropy = 82.3894 XX= 7.8879 YX= 37.8723 ZX= 38.1373 XY= 36.2026 YY= 79.4415 ZY= -4.0283 XZ= 44.7786 YZ= -5.3354 ZZ= 44.0610 Eigenvalues: -29.8163 62.4836 98.7231 32 H Isotropic = 24.0582 Anisotropy = 4.4382 XX= 25.0565 YX= 2.2022 ZX= 1.1546 XY= 2.7238 YY= 23.9216 ZY= -1.4999 XZ= 1.3421 YZ= -1.5186 ZZ= 23.1966 Eigenvalues: 20.5256 24.6320 27.0170 33 H Isotropic = 24.5100 Anisotropy = 7.8101 XX= 22.2689 YX= 3.1542 ZX= 2.2560 XY= 3.4473 YY= 28.2503 ZY= 0.1169 XZ= 0.1617 YZ= -0.8825 ZZ= 23.0107 Eigenvalues: 20.2333 23.5799 29.7167 34 H Isotropic = 25.6499 Anisotropy = 26.6832 XX= 22.4935 YX= -1.7459 ZX= -3.0818 XY= -0.3567 YY= 20.1360 ZY= -15.8671 XZ= -1.3596 YZ= -13.0982 ZZ= 34.3202 Eigenvalues: 10.7370 22.7740 43.4387 35 H Isotropic = 27.7127 Anisotropy = 5.9949 XX= 29.7264 YX= -2.3373 ZX= -1.7609 XY= -2.1833 YY= 26.8962 ZY= -5.0566 XZ= -0.1463 YZ= -3.6261 ZZ= 26.5155 Eigenvalues: 21.7190 29.7098 31.7093 36 H Isotropic = 23.9742 Anisotropy = 5.9462 XX= 25.6473 YX= -1.6358 ZX= -0.0453 XY= -0.1983 YY= 19.8813 ZY= -2.8160 XZ= 1.6269 YZ= -2.8047 ZZ= 26.3939 Eigenvalues: 18.7856 25.1986 27.9383 37 H Isotropic = 23.6019 Anisotropy = 9.1666 XX= 23.6016 YX= -2.2558 ZX= 2.5511 XY= -2.2507 YY= 18.9794 ZY= -0.9109 XZ= 1.7676 YZ= -2.8567 ZZ= 28.2247 Eigenvalues: 17.9679 23.1249 29.7130 38 H Isotropic = 23.7211 Anisotropy = 6.1491 XX= 26.2622 YX= -3.0332 ZX= -0.1919 XY= -3.1662 YY= 21.2664 ZY= -0.8235 XZ= 0.5126 YZ= -1.0827 ZZ= 23.6347 Eigenvalues: 19.6260 23.7169 27.8205 39 H Isotropic = 23.6525 Anisotropy = 7.1445 XX= 22.7571 YX= -1.8798 ZX= 1.4202 XY= -1.6959 YY= 20.7808 ZY= -2.2827 XZ= 0.7486 YZ= -1.7527 ZZ= 27.4196 Eigenvalues: 19.5249 23.0171 28.4155 40 H Isotropic = 23.1799 Anisotropy = 9.9447 XX= 24.9004 YX= -4.3614 ZX= 1.5465 XY= -5.5238 YY= 20.8917 ZY= -3.8254 XZ= 1.1972 YZ= -2.8748 ZZ= 23.7476 Eigenvalues: 16.8938 22.8362 29.8097 41 H Isotropic = 24.2040 Anisotropy = 11.4463 XX= 22.9268 YX= -1.4271 ZX= -4.8056 XY= -0.5385 YY= 20.1650 ZY= -1.0805 XZ= -4.2479 YZ= -0.7275 ZZ= 29.5204 Eigenvalues: 19.0821 21.6952 31.8349 42 H Isotropic = 24.4084 Anisotropy = 3.4013 XX= 25.2062 YX= -2.5449 ZX= -0.5948 XY= -2.3249 YY= 22.3505 ZY= -1.4490 XZ= -0.5953 YZ= -1.4682 ZZ= 25.6686 Eigenvalues: 20.4847 26.0646 26.6759 43 H Isotropic = 24.3009 Anisotropy = 5.6448 XX= 23.7874 YX= -1.4905 ZX= -1.1488 XY= -1.3808 YY= 21.8637 ZY= -2.1460 XZ= -0.8400 YZ= -2.1681 ZZ= 27.2515 Eigenvalues: 20.2894 24.5492 28.0641 44 H Isotropic = 27.0447 Anisotropy = 5.1049 XX= 28.2883 YX= -1.3369 ZX= 2.3124 XY= -2.5958 YY= 28.0744 ZY= -0.4769 XZ= 0.1291 YZ= -0.7109 ZZ= 24.7713 Eigenvalues: 24.3889 26.2971 30.4480 45 H Isotropic = 27.7687 Anisotropy = 8.0441 XX= 26.2811 YX= 4.8796 ZX= -2.5614 XY= 3.8746 YY= 28.1545 ZY= -2.7730 XZ= -0.6751 YZ= -0.9748 ZZ= 28.8704 Eigenvalues: 22.7404 27.4342 33.1314 46 H Isotropic = 29.9760 Anisotropy = 6.7685 XX= 29.9560 YX= -1.9449 ZX= 0.6364 XY= -3.3836 YY= 32.7355 ZY= 1.4071 XZ= 0.1886 YZ= 1.3987 ZZ= 27.2365 Eigenvalues: 26.4846 28.9551 34.4883 47 H Isotropic = 30.7123 Anisotropy = 9.6908 XX= 31.5945 YX= 4.7525 ZX= -0.1992 XY= 6.1959 YY= 31.4575 ZY= 2.1801 XZ= 0.0020 YZ= 1.3456 ZZ= 29.0848 Eigenvalues: 25.5400 29.4240 37.1728 48 H Isotropic = 30.8387 Anisotropy = 7.5364 XX= 26.5498 YX= 3.3309 ZX= 0.0770 XY= 3.2919 YY= 30.1707 ZY= -0.6537 XZ= 1.4903 YZ= -0.0630 ZZ= 35.7956 Eigenvalues: 24.5211 32.1320 35.8629 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 -- -89.00622 -24.79830 -24.78353 -19.22231 -14.49761 Alpha occ. eigenvalues -- -14.43249 -14.43060 -14.41625 -14.39808 -10.35773 Alpha occ. eigenvalues -- -10.35324 -10.35042 -10.34804 -10.32762 -10.31998 Alpha occ. eigenvalues -- -10.31342 -10.31274 -10.31195 -10.30848 -10.30545 Alpha occ. eigenvalues -- -10.30006 -10.29538 -10.29299 -10.29182 -10.29095 Alpha occ. eigenvalues -- -10.28547 -10.28481 -10.28264 -10.28155 -10.27808 Alpha occ. eigenvalues -- -10.25956 -8.06870 -6.03356 -6.02965 -6.02676 Alpha occ. eigenvalues -- -1.31431 -1.30354 -1.16693 -1.12040 -1.07430 Alpha occ. eigenvalues -- -0.99811 -0.98835 -0.96805 -0.96666 -0.92834 Alpha occ. eigenvalues -- -0.91281 -0.90205 -0.88610 -0.86270 -0.85182 Alpha occ. 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virt. eigenvalues -- 1.76845 1.79824 1.81918 1.82082 1.82654 Alpha virt. eigenvalues -- 1.83427 1.84218 1.84670 1.85885 1.86649 Alpha virt. eigenvalues -- 1.87131 1.87511 1.88710 1.88875 1.89917 Alpha virt. eigenvalues -- 1.90090 1.91028 1.91898 1.92942 1.93620 Alpha virt. eigenvalues -- 1.93803 1.94724 1.95438 1.96621 1.97522 Alpha virt. eigenvalues -- 1.98544 1.98997 1.99984 2.00479 2.00604 Alpha virt. eigenvalues -- 2.00982 2.01194 2.01748 2.02275 2.03301 Alpha virt. eigenvalues -- 2.03668 2.03922 2.04275 2.04867 2.05519 Alpha virt. eigenvalues -- 2.07237 2.07878 2.09010 2.09943 2.11998 Alpha virt. eigenvalues -- 2.12257 2.13342 2.13830 2.14118 2.15058 Alpha virt. eigenvalues -- 2.16315 2.16776 2.17438 2.18219 2.18377 Alpha virt. eigenvalues -- 2.18718 2.20611 2.21434 2.22140 2.23349 Alpha virt. eigenvalues -- 2.23760 2.25367 2.28056 2.29131 2.29748 Alpha virt. eigenvalues -- 2.30215 2.31138 2.31750 2.33544 2.33870 Alpha virt. eigenvalues -- 2.34721 2.35281 2.35962 2.36442 2.37020 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3.12786 Alpha virt. eigenvalues -- 3.13085 3.13773 3.15040 3.15640 3.19913 Alpha virt. eigenvalues -- 3.21136 3.24720 3.25293 3.26620 3.28705 Alpha virt. eigenvalues -- 3.30043 3.32002 3.33426 3.36342 3.40258 Alpha virt. eigenvalues -- 3.43117 3.43927 3.45580 3.46926 3.52867 Alpha virt. eigenvalues -- 3.53974 3.55082 3.55748 3.56565 3.58506 Alpha virt. eigenvalues -- 3.59300 3.64320 3.65626 3.83448 3.86840 Alpha virt. eigenvalues -- 3.91174 4.01374 4.09540 4.11471 4.12010 Alpha virt. eigenvalues -- 4.15533 4.16735 4.18658 4.20718 4.20899 Alpha virt. eigenvalues -- 4.24396 4.28234 4.30575 4.32262 4.36504 Alpha virt. eigenvalues -- 4.39577 4.44148 4.45946 4.48489 4.49786 Alpha virt. eigenvalues -- 4.51173 4.53190 4.58451 4.69594 4.70392 Alpha virt. eigenvalues -- 4.74017 4.81541 4.92241 4.97435 5.35651 Alpha virt. eigenvalues -- 5.81639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.318982 -0.000069 0.000000 -0.000401 -0.000010 -0.000002 2 F -0.000069 9.093315 0.000000 0.000020 -0.000049 -0.000001 3 F 0.000000 0.000000 9.081763 0.000000 -0.000000 -0.000000 4 O -0.000401 0.000020 0.000000 8.229229 -0.002745 0.003126 5 N -0.000010 -0.000049 -0.000000 -0.002745 6.658938 0.300656 6 N -0.000002 -0.000001 -0.000000 0.003126 0.300656 6.751677 7 N -0.000000 -0.000000 0.000000 -0.000041 -0.077489 -0.068754 8 N -0.084798 -0.000000 0.000000 -0.019447 0.000008 -0.000040 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000321 -0.117196 0.490626 11 C 0.000000 -0.000021 -0.000001 0.000533 0.395849 -0.104835 12 C 0.001349 -0.007534 0.000000 -0.058550 0.256197 -0.049797 13 C 0.001265 0.002521 -0.000030 0.236370 -0.050489 -0.002275 14 C -0.053529 -0.008257 0.000000 -0.043726 0.003648 0.000010 15 C 0.000115 -0.000124 -0.000000 -0.006097 -0.000087 0.000000 16 C 0.323026 0.000297 -0.000000 -0.009965 0.000087 -0.000042 17 C 0.309802 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.073307 0.000000 0.000000 0.000429 -0.000000 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004185 0.000000 0.000000 0.000093 -0.000000 -0.000003 21 C 0.000254 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -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 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000043 -0.000000 -0.000000 -0.000113 0.000000 0.000003 26 C -0.000197 -0.063837 0.003569 -0.050755 -0.003556 -0.000071 27 C 0.000003 0.002801 -0.040257 -0.006999 0.000832 0.000032 28 C 0.000000 -0.000056 0.298113 0.000869 -0.000015 0.000002 29 C 0.000000 0.002797 -0.045242 -0.000004 0.000014 0.000000 30 C -0.000001 -0.044302 0.003280 -0.000062 -0.000002 0.000001 31 C -0.000026 0.288769 0.000113 0.003070 -0.001168 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005348 -0.048233 33 H 0.000000 -0.000011 0.000000 0.000018 -0.044018 0.003507 34 H 0.001085 0.000001 0.000000 0.286122 -0.000568 0.002385 35 H 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-0.125802 15 C -0.308475 16 C 0.089130 17 C -0.344694 18 C 0.258110 19 C 0.231142 20 C 0.097028 21 C -0.133001 22 C -0.092108 23 C 0.082280 24 C -0.088295 25 C -0.123047 26 C -0.011812 27 C -0.159989 28 C 0.346090 29 C -0.146051 30 C -0.138474 31 C 0.302521 32 H 0.129177 33 H 0.152685 34 H 0.339895 35 H 0.132605 36 H 0.171108 37 H 0.121715 38 H 0.136914 39 H 0.137430 40 H 0.132293 41 H 0.144674 42 H 0.133370 43 H 0.134925 44 H 0.148547 45 H 0.151793 46 H 0.129496 47 H 0.120095 48 H 0.125268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281461 2 F -0.298830 3 F -0.299051 4 O -0.254417 5 N -0.258932 6 N -0.285721 7 N -0.492105 8 N -0.511436 9 N -0.487176 10 C 0.328640 11 C 0.424759 12 C 0.229611 13 C 0.268752 14 C 0.006803 15 C 0.066384 16 C 0.089130 17 C -0.173586 18 C 0.258110 19 C 0.231142 20 C 0.097028 21 C -0.011286 22 C 0.044806 23 C 0.082280 24 C 0.049135 25 C 0.009246 26 C -0.011812 27 C -0.015315 28 C 0.346090 29 C -0.012681 30 C -0.003549 31 C 0.302521 Electronic spatial extent (au): = 99902.6046 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4997 Y= 0.4847 Z= -2.8363 Tot= 10.8869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3805 YY= -195.5217 ZZ= -226.4096 XY= -85.9378 XZ= -79.6623 YZ= -7.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7234 YY= 11.5822 ZZ= -19.3057 XY= -85.9378 XZ= -79.6623 YZ= -7.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.8845 YYY= -5058.0937 ZZZ= -3806.8561 XYY= -898.9958 XXY= -1666.1233 XXZ= -1196.4822 XZZ= -899.5052 YZZ= -1543.7765 YYZ= -1200.3175 XYZ= -495.8697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4063.1692 YYYY= -92580.6542 ZZZZ= -57573.9764 XXXY= -2098.4036 XXXZ= -2691.5224 YYYX= -10647.4702 YYYZ= -26957.4524 ZZZX= -11349.6607 ZZZY= -23639.4411 XXYY= -16009.9827 XXZZ= -10686.5697 YYZZ= -21560.4395 XXYZ= -8381.5769 YYXZ= -4452.3589 ZZXY= -4846.6717 N-N= 3.121479733768D+03 E-N=-1.044337532737D+04 KE= 1.781601411005D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\28-Feb-2024\0\\# cam-b3lyp/6-31G(d,p) nmr=giao nosymm scrf( cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.976146,7.927241, 6.670269\F,0,-1.999781,10.813994,2.821648\F,0,2.357981,9.390868,-0.063 537\O,0,1.085908,8.421953,4.459198\N,0,1.126924,11.192005,5.092794\N,0 ,2.131399,10.913692,5.954357\N,0,2.718923,12.602287,4.577009\N,0,-0.49 0007,7.38204,6.489534\N,0,3.765255,4.25378,11.995098\C,0,3.05827,11.78 2556,5.605704\C,0,1.499074,12.19793,4.282334\C,0,-0.103091,10.42807,5. 111495\C,0,-0.055685,9.191851,4.174607\C,0,-1.349058,8.335759,4.370748 \C,0,-1.361827,7.112873,3.442858\C,0,-1.474885,7.878242,5.800911\C,0,- 2.192352,7.232014,8.032912\C,0,-0.872893,7.015624,7.765421\C,0,2.98365 7,4.723245,11.282516\C,0,0.122261,6.433587,8.683378\C,0,-0.113968,6.37 4929,10.060927\C,0,0.817842,5.813055,10.915498\C,0,2.013641,5.304247,1 0.400057\C,0,2.264827,5.365342,9.026992\C,0,1.323991,5.926386,8.180233 \C,0,0.064273,9.651574,2.725018\C,0,1.173749,9.302382,1.959469\C,0,1.2 74967,9.743788,0.651899\C,0,0.30809,10.531844,0.05444\C,0,-0.803975,10 .887751,0.806875\C,0,-0.902306,10.445334,2.112533\H,0,4.010768,11.8322 36,6.114301\H,0,0.857163,12.599575,3.511682\H,0,0.928654,7.988717,5.31 9974\H,0,-2.207875,8.968118,4.136647\H,0,-2.742478,7.007085,8.933747\H ,0,-1.027084,6.786631,10.475318\H,0,0.628457,5.773522,11.981766\H,0,3. 192767,4.97144,8.629088\H,0,1.513682,5.968959,7.115004\H,0,1.952157,8. 68873,2.391536\H,0,0.426744,10.856161,-0.972139\H,0,-1.595482,11.50251 6,0.395468\H,0,-0.928326,11.083144,4.832848\H,0,-0.246558,10.104539,6. 141776\H,0,-0.475982,6.499787,3.616239\H,0,-2.249474,6.504256,3.627342 \H,0,-1.371549,7.421353,2.396172\\Version=ES64L-G16RevA.03\HF=-1794.77 36518\RMSD=6.139e-09\Dipole=-4.1309114,0.1906867,-1.1158858\Quadrupole =5.742179,8.6111064,-14.3532854,-63.8926209,-59.2269964,-5.3146269\PG= C01 [X(C22H17F2N5O1S1)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 39 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 10 minutes 10.5 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 12:40:48 2024.