Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74041.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= 74043. 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. ------------------------------------------------------------- # PBE1PBE/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=-13/1,2,3,8; 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 -2.9645 7.97675 6.6956 F -1.99433 10.81529 2.80016 F 2.38745 9.35952 -0.03567 O 1.08101 8.42631 4.48008 N 1.11171 11.2044 5.09034 N 2.12292 10.93188 5.93991 N 2.6904 12.62412 4.55236 N -0.48979 7.38084 6.49049 N 3.76561 4.21217 11.97015 C 3.04269 11.80802 5.57796 C 1.46703 12.2103 4.27206 C -0.11033 10.43397 5.11635 C -0.05521 9.19369 4.18446 C -1.35294 8.34298 4.37918 C -1.36634 7.11911 3.45626 C -1.47612 7.89429 5.80861 C -2.18397 7.27738 8.05063 C -0.86473 7.03173 7.76923 C 2.98043 4.69222 11.25992 C 0.12283 6.43703 8.67936 C -0.11539 6.36014 10.05924 C 0.81547 5.78646 10.90864 C 2.01515 5.28191 10.38716 C 2.26863 5.35991 9.01145 C 1.32798 5.93295 8.17079 C 0.06923 9.64655 2.73507 C 1.18564 9.28913 1.9786 C 1.30031 9.7195 0.66607 C 0.33666 10.50537 0.05454 C -0.78184 10.8689 0.7969 C -0.89462 10.43857 2.10851 H 4.00034 11.86305 6.07835 H 0.8118 12.60697 3.50902 H 0.89744 7.97933 5.32961 H -2.21148 8.97754 4.14262 H -2.73396 7.07006 8.95744 H -1.02925 6.76681 10.47964 H 0.62376 5.73395 11.97489 H 3.19697 4.96922 8.60864 H 1.51879 5.98701 7.10485 H 1.95843 8.675 2.42377 H 0.4603 10.82298 -0.97464 H -1.56851 11.48184 0.37101 H -0.94164 11.08434 4.8395 H -0.25111 10.1097 6.1489 H -0.48557 6.49886 3.63825 H -2.26091 6.51749 3.63582 H -1.36582 7.42748 2.40792 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695596 2 9 0 -1.994333 10.815289 2.800159 3 9 0 2.387450 9.359522 -0.035665 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111708 11.204399 5.090344 6 7 0 2.122925 10.931878 5.939906 7 7 0 2.690404 12.624116 4.552358 8 7 0 -0.489786 7.380839 6.490488 9 7 0 3.765610 4.212166 11.970148 10 6 0 3.042686 11.808017 5.577959 11 6 0 1.467033 12.210300 4.272060 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342983 4.379181 15 6 0 -1.366335 7.119110 3.456256 16 6 0 -1.476121 7.894291 5.808605 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692220 11.259921 20 6 0 0.122833 6.437031 8.679356 21 6 0 -0.115389 6.360137 10.059244 22 6 0 0.815473 5.786458 10.908641 23 6 0 2.015151 5.281915 10.387159 24 6 0 2.268629 5.359908 9.011448 25 6 0 1.327976 5.932953 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300314 9.719501 0.666071 29 6 0 0.336659 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000341 11.863048 6.078347 33 1 0 0.811800 12.606973 3.509019 34 1 0 0.897438 7.979325 5.329611 35 1 0 -2.211479 8.977540 4.142622 36 1 0 -2.733958 7.070059 8.957440 37 1 0 -1.029254 6.766814 10.479642 38 1 0 0.623758 5.733949 11.974888 39 1 0 3.196965 4.969220 8.608641 40 1 0 1.518786 5.987012 7.104846 41 1 0 1.958431 8.674998 2.423767 42 1 0 0.460299 10.822981 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084337 4.839501 45 1 0 -0.251105 10.109696 6.148900 46 1 0 -0.485574 6.498861 3.638248 47 1 0 -2.260910 6.517492 3.635823 48 1 0 -1.365819 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441503 3.878640 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184636 3.081326 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260954 7.401645 2.757203 4.375477 9 N 9.342769 12.683331 13.135225 9.003734 10.161999 10 C 7.212067 5.837229 6.159321 4.060723 2.081057 11 C 6.590514 4.011683 5.246961 3.809316 1.344500 12 C 4.083894 3.009922 5.825512 2.419677 1.444856 13 C 4.031212 2.882029 4.878888 1.402589 2.495052 14 C 2.845524 3.002830 5.874925 2.437469 3.842910 15 C 3.712545 3.806125 5.594985 2.957445 5.049805 16 C 1.734592 4.225106 7.157484 2.930351 4.262578 17 C 1.713029 6.334053 9.519526 4.972826 5.919988 18 C 2.540625 6.346884 8.769924 4.068075 5.337963 19 C 8.183117 11.567534 12.236241 7.969787 9.163203 20 C 3.979654 7.629973 9.466839 4.744394 6.048692 21 C 4.695209 8.721991 10.824403 6.068571 7.047170 22 C 6.069209 9.946438 11.619627 6.954550 7.955779 23 C 6.759191 10.210620 11.198247 6.756733 7.996767 24 C 6.292586 9.301298 9.892486 5.598801 7.132433 25 C 4.977813 7.982393 8.955989 4.460848 6.109341 26 C 5.260942 2.372443 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648172 3.654678 28 C 7.588210 4.075510 1.343087 4.033247 4.670619 29 C 7.835506 3.614970 2.350924 4.945902 5.142829 30 C 6.922654 2.342237 3.607737 4.796067 4.704437 31 C 5.602342 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912339 6.800750 4.784155 3.123167 33 H 6.771529 3.403968 5.058992 4.300395 2.134888 34 H 4.096395 4.775265 5.736834 0.977344 3.241028 35 H 2.843639 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244715 10.599358 6.036571 6.843708 37 H 4.419063 8.734757 11.356394 6.572818 7.302083 38 H 6.765845 10.809721 12.669206 7.976846 8.806865 39 H 7.118187 9.739844 9.729033 5.785651 7.456820 40 H 4.922029 7.361019 7.944514 3.609879 5.607589 41 H 6.555247 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146576 2.310727 6.150210 3.359381 2.072096 45 H 3.494396 3.840673 6.765617 2.719064 2.043569 46 H 4.204354 4.648688 5.471315 2.622578 5.177063 47 H 3.462180 4.386394 6.569947 3.940150 5.954602 48 H 4.608863 3.467874 4.877596 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442891 6.431323 0.000000 9 N 9.176969 11.266791 7.627290 0.000000 10 C 1.320828 1.357195 5.736809 9.953876 0.000000 11 C 2.201424 1.321532 5.663414 11.336409 2.085638 12 C 2.431784 3.599851 3.369546 10.035350 3.470243 13 C 3.293504 4.409262 2.965305 10.001556 4.286434 14 C 4.606505 5.891242 2.475556 10.044202 5.724079 15 C 5.734165 6.925580 3.169133 10.357294 6.776942 16 C 4.711402 6.427234 1.304398 8.888104 5.982480 17 C 6.029913 8.036480 2.305430 7.756005 7.345658 18 C 5.242481 7.366271 1.377543 6.858405 6.548467 19 C 8.244466 10.391847 6.482175 1.162487 9.106214 20 C 5.631039 7.867945 2.461142 5.389727 6.855049 21 C 6.548268 8.799756 3.730687 4.829854 7.728826 22 C 7.271389 9.522146 4.875021 3.508347 8.344808 23 C 7.191089 9.402595 5.085689 2.591201 8.171551 24 C 6.364153 8.534055 4.248324 3.508870 7.346164 25 C 5.531549 7.727930 2.867759 4.830973 6.646756 26 C 4.017550 4.363367 4.421440 11.335011 4.647084 27 C 4.389657 4.473330 5.177431 11.500564 4.769572 28 C 5.473562 5.047015 6.526686 12.813687 5.614660 29 C 6.165242 5.500872 7.201885 13.904814 6.287102 30 C 5.906954 5.407465 6.683474 13.777985 6.194144 31 C 4.901889 4.858127 5.358667 12.559368 5.423544 32 H 2.100222 2.150303 6.357775 9.659421 1.081906 33 H 3.230202 2.148954 6.155953 12.279596 3.145742 34 H 3.254512 5.039140 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320566 10.940957 6.138244 36 H 6.899889 8.926141 3.349439 7.712869 8.199924 37 H 6.920491 9.125598 4.072027 5.633698 8.125326 38 H 8.104750 10.336314 5.833598 3.491000 9.146924 39 H 6.620347 8.677988 4.888211 3.492308 7.481843 40 H 5.116031 7.206874 2.520823 5.645304 6.207878 41 H 4.181363 4.545571 4.920044 10.691873 4.576062 42 H 7.112464 6.226168 8.275213 14.906224 7.111651 43 H 6.703867 6.076750 7.445128 14.691534 6.962896 44 H 3.259709 3.955392 4.079930 10.964993 4.116297 45 H 2.521047 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959970 2.985494 9.629231 6.663200 47 H 6.634276 7.914948 3.468625 10.540135 7.738842 48 H 6.076765 6.932287 4.175758 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380067 1.552339 0.000000 14 C 4.787471 2.541600 1.563881 0.000000 15 C 5.883343 3.914301 2.559922 1.532917 0.000000 16 C 5.445279 2.965564 2.518980 1.503247 2.479214 17 C 7.207018 4.782681 4.811561 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342919 19 C 10.375072 8.959014 8.918546 8.913518 9.256424 20 C 7.386594 5.359559 5.275882 4.929713 5.473904 21 C 8.379735 6.405335 6.522706 6.142176 6.763162 22 C 9.259292 7.483788 7.588273 7.339734 7.878724 23 C 9.257288 7.670901 7.619830 7.537240 7.927619 24 C 8.368526 6.824756 6.587707 6.593361 6.867890 25 C 7.390839 5.626494 5.332578 5.231811 5.558155 26 C 3.299848 2.514513 1.523586 2.534754 2.994817 27 C 3.724563 3.582690 2.532714 3.619721 3.661289 28 C 4.385776 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082012 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848364 4.420314 4.634087 31 C 3.660242 3.108412 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211505 6.628398 7.627681 33 H 1.081162 2.855834 3.585869 4.860545 5.904549 34 H 4.398182 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125465 5.740495 5.870845 4.948535 5.668847 37 H 8.625373 6.561809 6.816728 6.309097 7.040290 38 H 10.098901 8.346771 8.551113 8.270983 8.856988 39 H 8.615790 7.279955 6.927923 7.069106 7.210604 40 H 6.837885 5.136491 4.613986 4.607241 4.787252 41 H 4.019455 3.824100 2.724670 3.859931 3.813252 42 H 5.519605 6.130019 5.434766 6.172653 6.057070 43 H 4.996342 5.073722 4.697679 5.095524 5.347248 44 H 2.718731 1.091197 2.188470 2.809997 4.220990 45 H 3.299555 1.091388 2.176343 2.732622 4.175844 46 H 6.069178 4.220268 2.783100 2.168431 1.092506 47 H 6.834502 4.706990 3.511144 2.170116 1.092910 48 H 5.863059 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501346 3.715870 1.402410 22 C 5.975344 4.403148 3.772229 2.451084 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423823 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860721 6.240601 5.749113 10.280740 6.755624 27 C 4.868213 7.229868 6.544557 10.511703 7.359634 28 C 6.122552 8.522671 7.897234 11.845928 8.739211 29 C 6.573673 8.983929 8.545517 12.897397 9.538583 30 C 5.869202 8.214721 7.958899 12.719312 9.088071 31 C 4.527933 6.853051 6.606898 11.479759 7.760380 32 H 6.768710 7.947574 7.061838 8.905599 7.158350 33 H 5.721193 7.616130 7.214112 11.288169 8.079310 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118886 4.261906 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603773 2.939270 37 H 4.825918 2.737541 2.728298 4.581525 2.162658 38 H 6.862916 5.066092 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632052 2.674491 3.407309 40 H 3.779871 4.033602 2.685883 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746006 6.892772 42 H 7.638022 10.050820 9.622082 13.914806 10.608963 43 H 6.515101 8.776841 8.662127 13.614711 9.866076 44 H 3.376570 5.132997 5.001280 9.872367 6.121687 45 H 2.554307 3.921040 3.532116 8.118770 4.475657 46 H 2.763848 4.791635 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393038 9.430280 5.579062 48 H 3.434345 5.703689 5.399192 10.233740 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427540 1.401041 0.000000 25 C 2.414965 2.789258 2.410054 1.385611 0.000000 26 C 8.029830 9.069978 9.021705 7.912371 6.702410 27 C 8.693017 9.599554 9.351461 8.128511 7.044675 28 C 10.075775 10.982447 10.709935 9.465147 8.405920 29 C 10.838885 11.845207 11.698925 10.508782 9.368202 30 C 10.322991 11.429346 11.445988 10.350515 9.120807 31 C 8.969668 10.099942 10.178106 9.135069 7.873481 32 H 7.941587 8.390475 8.112839 7.341167 6.832706 33 H 9.098796 10.063491 10.119948 9.215152 8.157271 34 H 5.100688 5.995078 5.839871 4.722016 3.527788 35 H 6.800795 8.069972 8.397398 7.540829 6.166310 36 H 2.928287 4.248915 5.272152 5.287098 4.290820 37 H 1.085021 2.132641 3.388492 3.874405 3.403331 38 H 2.146658 1.084617 2.158980 3.409910 3.873849 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142581 1.084234 41 H 8.243775 9.035657 8.656318 7.381300 6.398792 42 H 11.916166 12.911433 12.736227 11.525502 10.406926 43 H 11.054655 12.213212 12.312801 11.263169 10.000821 44 H 7.088475 8.245571 8.554954 7.776893 6.541055 45 H 5.419262 6.517907 6.812211 6.091283 4.901705 46 H 6.433154 7.420165 7.299478 6.144439 4.914584 47 H 6.774095 7.930474 8.086525 7.124189 5.812718 48 H 7.825952 8.928225 8.927632 7.816048 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395118 0.000000 28 C 2.408658 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390787 0.000000 31 C 1.396023 2.380244 2.723133 2.395691 1.385005 32 H 5.616403 5.599602 6.416983 7.179982 7.193832 33 H 3.148730 3.672874 4.081482 4.071356 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294800 8.306128 9.593836 10.024555 9.210668 37 H 8.335346 9.139781 10.509587 11.159090 10.518738 38 H 10.049390 10.624541 12.009650 12.843037 12.381069 39 H 8.133819 8.164838 9.447056 10.583145 10.566949 40 H 5.881190 6.106834 7.445605 8.456938 8.301560 41 H 2.147067 1.082844 2.147929 3.404944 3.868976 42 H 3.911376 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930179 4.986495 4.051490 45 H 3.459966 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437936 5.220948 47 H 4.003990 4.723037 5.635122 5.956184 5.402030 48 H 2.662835 3.187477 3.923733 4.232052 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431122 5.027118 4.973632 0.000000 35 H 2.829544 7.117577 4.765968 3.474297 0.000000 36 H 7.850975 8.752868 8.539034 5.212959 5.205184 37 H 9.141975 8.404750 9.278282 5.630732 6.814895 38 H 11.035592 9.150758 10.906180 7.019709 8.938895 39 H 9.429027 7.387331 9.488437 5.010049 8.078566 40 H 7.113667 6.460620 7.566616 2.739862 5.624314 41 H 3.368901 5.262035 4.237094 3.170741 4.520414 42 H 3.389606 7.959791 4.838325 6.929723 6.060564 43 H 2.135761 7.983183 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676408 3.641912 2.556701 45 H 4.104509 4.599349 3.786176 2.555165 3.024896 46 H 4.246024 7.406215 6.245711 2.639167 3.062187 47 H 4.424282 8.587442 6.821980 3.870534 2.512195 48 H 3.062410 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707912 2.456628 0.000000 39 H 6.301669 4.959125 4.305557 0.000000 40 H 4.763499 4.299982 4.958067 2.472566 0.000000 41 H 8.202635 8.801395 10.082412 7.315697 5.415815 42 H 11.087558 12.242216 13.914570 11.558337 9.475500 43 H 9.723628 11.167220 13.133713 11.531811 9.223295 44 H 6.023641 7.103511 9.054881 8.290304 6.096574 45 H 4.826163 5.525912 7.338575 6.660631 4.587251 46 H 5.803042 6.868192 8.444837 6.372260 4.036923 47 H 5.371100 6.958232 8.858626 7.544168 5.157677 48 H 6.700428 8.105703 9.917323 8.081519 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290385 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986484 4.529728 0.000000 45 H 4.562568 7.194422 6.082961 1.772369 0.000000 46 H 3.490515 6.393077 6.056213 4.762100 4.404143 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128926 4.541803 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 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): 0.2303223 0.0724275 0.0656479 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 3122.9560758938 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= 3.76D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1360 251. Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75157786 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 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 0.13574993D+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= 1.22D+03 7.60D+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= 4.83D+00 5.63D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.75D-02 2.34D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.86D-05 1.40D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.68D-07 1.10D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.45D-09 6.40D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.15D-11 7.57D-07. 2 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 7.12D-14 7.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 268.7263 Anisotropy = 144.9698 XX= 178.9425 YX= 91.0450 ZX= -134.5016 XY= 40.2686 YY= 332.6135 ZY= 52.5176 XZ= -80.8944 YZ= 41.4776 ZZ= 294.6228 Eigenvalues: 88.0409 352.7651 365.3728 2 F Isotropic = 314.0407 Anisotropy = 135.8093 XX= 315.4130 YX= 54.1024 ZX= 1.5046 XY= 41.2336 YY= 359.2918 ZY= 52.7794 XZ= 9.1628 YZ= 45.6384 ZZ= 267.4173 Eigenvalues: 242.5834 294.9585 404.5802 3 F Isotropic = 309.8819 Anisotropy = 113.7003 XX= 319.9591 YX= 41.9626 ZX= -11.6526 XY= 42.0911 YY= 341.8370 ZY= 51.9289 XZ= -10.7482 YZ= 51.1045 ZZ= 267.8496 Eigenvalues: 230.9804 312.9832 385.6821 4 O Isotropic = 295.9049 Anisotropy = 88.6829 XX= 260.0639 YX= 15.0984 ZX= -17.9090 XY= -2.9487 YY= 290.9770 ZY= -28.8172 XZ= -1.2149 YZ= -36.5051 ZZ= 336.6738 Eigenvalues: 258.6617 274.0262 355.0268 5 N Isotropic = 49.7831 Anisotropy = 140.0228 XX= -23.0967 YX= -66.8451 ZX= -28.2437 XY= -59.7458 YY= 74.8111 ZY= 34.0557 XZ= -32.5949 YZ= 26.8185 ZZ= 97.6348 Eigenvalues: -55.5122 61.7299 143.1316 6 N Isotropic = -30.3417 Anisotropy = 296.3033 XX= -130.8736 YX= -53.9479 ZX= -114.8291 XY= -46.0858 YY= 42.4699 ZY= 98.7983 XZ= -138.4866 YZ= 91.0196 ZZ= -2.6214 Eigenvalues: -208.9511 -49.2679 167.1938 7 N Isotropic = 14.0788 Anisotropy = 333.9544 XX= -62.4145 YX= -47.5850 ZX= -121.7838 XY= -62.8740 YY= 67.9389 ZY= 132.8767 XZ= -104.3512 YZ= 141.2122 ZZ= 36.7119 Eigenvalues: -142.7668 -51.7119 236.7150 8 N Isotropic = -28.7137 Anisotropy = 370.9249 XX= -39.4818 YX= 74.9803 ZX= -18.5442 XY= 84.0567 YY= 132.4733 ZY= 180.9358 XZ= 9.8825 YZ= 134.7257 ZZ= -179.1326 Eigenvalues: -251.1088 -53.6018 218.5695 9 N Isotropic = -0.2423 Anisotropy = 366.9340 XX= 47.5493 YX= -109.2841 ZX= 144.2303 XY= -107.8687 YY= -70.9073 ZY= -92.5073 XZ= 144.4577 YZ= -92.3345 ZZ= 22.6312 Eigenvalues: -136.1862 -108.9210 244.3804 10 C Isotropic = 51.3507 Anisotropy = 106.7882 XX= 9.4265 YX= -9.7909 ZX= -53.9990 XY= -12.9238 YY= 85.9500 ZY= 30.3205 XZ= -51.0359 YZ= 33.9620 ZZ= 58.6756 Eigenvalues: -24.5330 56.0423 122.5428 11 C Isotropic = 57.4921 Anisotropy = 107.4297 XX= 52.5774 YX= 1.8424 ZX= -41.3055 XY= -9.2965 YY= 68.9561 ZY= 57.2744 XZ= -39.1385 YZ= 55.7762 ZZ= 50.9428 Eigenvalues: -11.1659 54.5303 129.1119 12 C Isotropic = 140.3527 Anisotropy = 34.2258 XX= 146.1752 YX= 15.5056 ZX= -5.8975 XY= 17.4251 YY= 146.0896 ZY= 6.9222 XZ= 0.0998 YZ= 11.0584 ZZ= 128.7932 Eigenvalues: 120.5724 137.3157 163.1699 13 C Isotropic = 117.4997 Anisotropy = 21.3335 XX= 123.8170 YX= -5.6515 ZX= 10.1638 XY= -1.8176 YY= 121.2907 ZY= -4.4508 XZ= 12.0264 YZ= -2.4910 ZZ= 107.3916 Eigenvalues: 101.6928 119.0843 131.7220 14 C Isotropic = 153.1421 Anisotropy = 20.7462 XX= 146.5458 YX= 11.9425 ZX= -0.4434 XY= 11.5568 YY= 155.2226 ZY= -5.3047 XZ= -10.5321 YZ= -0.8945 ZZ= 157.6579 Eigenvalues: 137.9548 154.4987 166.9729 15 C Isotropic = 176.7550 Anisotropy = 26.2064 XX= 165.2230 YX= -1.1339 ZX= -1.5456 XY= 3.9760 YY= 178.4596 ZY= 14.0702 XZ= -2.1225 YZ= 7.8497 ZZ= 186.5823 Eigenvalues: 164.4401 171.5990 194.2259 16 C Isotropic = 21.7744 Anisotropy = 128.5117 XX= -1.8720 YX= 33.3883 ZX= -5.1884 XY= 13.1737 YY= 84.8657 ZY= 47.3493 XZ= 25.1212 YZ= 41.9847 ZZ= -17.6704 Eigenvalues: -34.4480 -7.6777 107.4489 17 C Isotropic = 77.5333 Anisotropy = 116.4337 XX= 65.4872 YX= 9.0552 ZX= 32.7365 XY= 10.9417 YY= 141.1824 ZY= 29.7470 XZ= 22.0471 YZ= 42.9875 ZZ= 25.9304 Eigenvalues: 5.8055 71.6387 155.1558 18 C Isotropic = 48.9360 Anisotropy = 87.1733 XX= 53.5238 YX= 7.0033 ZX= 16.9551 XY= 12.0124 YY= 88.1426 ZY= 42.9704 XZ= -9.0372 YZ= 39.2860 ZZ= 5.1418 Eigenvalues: -11.7857 51.5422 107.0516 19 C Isotropic = 80.5818 Anisotropy = 311.7038 XX= 120.0853 YX= -90.5003 ZX= 124.6266 XY= -90.2807 YY= 24.2148 ZY= -78.9151 XZ= 124.7534 YZ= -78.7041 ZZ= 97.4453 Eigenvalues: -30.6440 -15.9950 288.3843 20 C Isotropic = 62.1028 Anisotropy = 173.1980 XX= 35.4431 YX= 69.7812 ZX= -20.1298 XY= 77.8385 YY= 137.0880 ZY= 25.3136 XZ= -14.7532 YZ= 30.0737 ZZ= 13.7773 Eigenvalues: -24.8582 33.5984 177.5681 21 C Isotropic = 73.6383 Anisotropy = 164.0740 XX= 31.2545 YX= 72.8045 ZX= 27.4186 XY= 69.3644 YY= 149.0579 ZY= -10.9435 XZ= 33.8442 YZ= 1.3349 ZZ= 40.6025 Eigenvalues: -17.5069 55.4008 183.0209 22 C Isotropic = 65.6148 Anisotropy = 175.5958 XX= 68.7375 YX= 53.4174 ZX= 14.7413 XY= 52.1477 YY= 154.5344 ZY= 20.5360 XZ= 27.3613 YZ= 15.0196 ZZ= -26.4275 Eigenvalues: -31.1448 45.3106 182.6786 23 C Isotropic = 88.0382 Anisotropy = 131.1276 XX= 63.9439 YX= 57.8719 ZX= -30.1064 XY= 58.2785 YY= 142.5954 ZY= 34.1119 XZ= -31.3805 YZ= 31.7449 ZZ= 57.5752 Eigenvalues: 0.5889 88.0691 175.4566 24 C Isotropic = 65.2223 Anisotropy = 176.0694 XX= 14.1763 YX= 75.9989 ZX= 38.2533 XY= 77.9064 YY= 144.8728 ZY= 0.6857 XZ= 25.7251 YZ= 8.0060 ZZ= 36.6177 Eigenvalues: -32.3840 45.4490 182.6019 25 C Isotropic = 72.4524 Anisotropy = 167.6177 XX= 71.2055 YX= 51.3207 ZX= 21.4916 XY= 56.0681 YY= 155.9678 ZY= 9.7980 XZ= 24.1833 YZ= 13.8405 ZZ= -9.8160 Eigenvalues: -15.8445 49.0042 184.1976 26 C Isotropic = 68.1910 Anisotropy = 146.0841 XX= 59.1840 YX= 49.0849 ZX= 28.0112 XY= 52.9486 YY= 122.4880 ZY= 36.7049 XZ= 16.3061 YZ= 43.4777 ZZ= 22.9009 Eigenvalues: 8.1938 30.7987 165.5804 27 C Isotropic = 81.6324 Anisotropy = 149.9090 XX= 53.2759 YX= 73.3674 ZX= -1.1982 XY= 71.5243 YY= 124.1135 ZY= 43.6830 XZ= 8.7419 YZ= 38.9109 ZZ= 67.5078 Eigenvalues: 1.9764 61.3490 181.5718 28 C Isotropic = 41.5439 Anisotropy = 91.1461 XX= 7.8323 YX= 37.6261 ZX= 42.9932 XY= 36.3757 YY= 81.1503 ZY= 0.8358 XZ= 47.8475 YZ= -1.8410 ZZ= 35.6490 Eigenvalues: -33.9276 56.2514 102.3079 29 C Isotropic = 82.3521 Anisotropy = 143.0368 XX= 85.4098 YX= 42.3715 ZX= 27.9244 XY= 44.9877 YY= 135.9211 ZY= 42.1612 XZ= 22.8872 YZ= 44.4628 ZZ= 25.7254 Eigenvalues: 9.1342 60.2122 177.7099 30 C Isotropic = 81.4429 Anisotropy = 141.9524 XX= 56.9467 YX= 68.1970 ZX= 0.6666 XY= 68.1610 YY= 121.3589 ZY= 41.0929 XZ= 4.1768 YZ= 39.2515 ZZ= 66.0231 Eigenvalues: 6.4347 61.8162 176.0778 31 C Isotropic = 45.9102 Anisotropy = 80.5185 XX= 10.7352 YX= 37.6686 ZX= 35.3974 XY= 35.9534 YY= 80.2795 ZY= -3.3541 XZ= 42.3361 YZ= -4.7154 ZZ= 46.7160 Eigenvalues: -24.8664 63.0079 99.5892 32 H Isotropic = 23.8816 Anisotropy = 4.4645 XX= 24.9696 YX= 2.1970 ZX= 1.2334 XY= 2.6818 YY= 23.6818 ZY= -1.4653 XZ= 1.4549 YZ= -1.4689 ZZ= 22.9934 Eigenvalues: 20.3265 24.4603 26.8579 33 H Isotropic = 24.2925 Anisotropy = 7.6967 XX= 21.9512 YX= 3.0371 ZX= 2.3385 XY= 3.2116 YY= 28.1164 ZY= 0.0007 XZ= 0.2131 YZ= -0.9177 ZZ= 22.8099 Eigenvalues: 19.9937 23.4602 29.4236 34 H Isotropic = 25.3664 Anisotropy = 27.2668 XX= 22.3670 YX= -1.4534 ZX= -3.7547 XY= -0.0014 YY= 19.9313 ZY= -16.4157 XZ= -1.7554 YZ= -13.5307 ZZ= 33.8010 Eigenvalues: 10.0062 22.5487 43.5443 35 H Isotropic = 27.4588 Anisotropy = 6.1252 XX= 29.5554 YX= -2.4482 ZX= -1.6945 XY= -2.3068 YY= 26.5292 ZY= -4.9941 XZ= -0.0383 YZ= -3.5800 ZZ= 26.2919 Eigenvalues: 21.4691 29.3651 31.5423 36 H Isotropic = 23.6317 Anisotropy = 6.0032 XX= 25.2166 YX= -1.7502 ZX= -0.1602 XY= -0.3453 YY= 19.5194 ZY= -2.9732 XZ= 1.3681 YZ= -2.8721 ZZ= 26.1592 Eigenvalues: 18.3296 24.9318 27.6339 37 H Isotropic = 23.3416 Anisotropy = 9.0144 XX= 23.4003 YX= -2.3934 ZX= 2.3766 XY= -2.3785 YY= 18.7639 ZY= -1.0701 XZ= 1.6300 YZ= -2.9313 ZZ= 27.8604 Eigenvalues: 17.6328 23.0407 29.3512 38 H Isotropic = 23.5167 Anisotropy = 5.9091 XX= 25.9396 YX= -2.9809 ZX= -0.2864 XY= -3.1092 YY= 21.0631 ZY= -0.8333 XZ= 0.3701 YZ= -1.0868 ZZ= 23.5475 Eigenvalues: 19.4252 23.6689 27.4561 39 H Isotropic = 23.4678 Anisotropy = 6.9406 XX= 22.6408 YX= -1.9224 ZX= 1.2873 XY= -1.7292 YY= 20.6501 ZY= -2.3018 XZ= 0.6282 YZ= -1.7745 ZZ= 27.1125 Eigenvalues: 19.3374 22.9712 28.0949 40 H Isotropic = 22.9942 Anisotropy = 9.9380 XX= 24.6130 YX= -4.4078 ZX= 1.5383 XY= -5.5161 YY= 20.6578 ZY= -3.8922 XZ= 1.1330 YZ= -2.9366 ZZ= 23.7117 Eigenvalues: 16.6093 22.7537 29.6195 41 H Isotropic = 24.1537 Anisotropy = 11.3507 XX= 22.9442 YX= -1.5192 ZX= -4.8519 XY= -0.6356 YY= 20.1310 ZY= -1.0521 XZ= -4.1858 YZ= -0.6781 ZZ= 29.3858 Eigenvalues: 18.9944 21.7458 31.7208 42 H Isotropic = 24.2322 Anisotropy = 3.3913 XX= 24.9033 YX= -2.5228 ZX= -0.5794 XY= -2.2893 YY= 22.1047 ZY= -1.5196 XZ= -0.5616 YZ= -1.5458 ZZ= 25.6885 Eigenvalues: 20.2419 25.9616 26.4930 43 H Isotropic = 24.1051 Anisotropy = 5.6061 XX= 23.6443 YX= -1.6029 ZX= -1.0772 XY= -1.4795 YY= 21.6382 ZY= -2.1731 XZ= -0.7300 YZ= -2.2154 ZZ= 27.0327 Eigenvalues: 20.0082 24.4646 27.8424 44 H Isotropic = 26.8239 Anisotropy = 5.2155 XX= 28.1098 YX= -1.3364 ZX= 2.1913 XY= -2.6810 YY= 27.9353 ZY= -0.5571 XZ= 0.0140 YZ= -0.7608 ZZ= 24.4267 Eigenvalues: 24.1182 26.0527 30.3009 45 H Isotropic = 27.6186 Anisotropy = 8.3070 XX= 26.0954 YX= 4.9974 ZX= -2.7138 XY= 3.9196 YY= 28.0319 ZY= -2.8605 XZ= -0.7876 YZ= -1.0031 ZZ= 28.7284 Eigenvalues: 22.4971 27.2020 33.1566 46 H Isotropic = 29.9220 Anisotropy = 6.9192 XX= 29.7640 YX= -2.0470 ZX= 0.6931 XY= -3.3988 YY= 32.8139 ZY= 1.4058 XZ= 0.2820 YZ= 1.3576 ZZ= 27.1882 Eigenvalues: 26.3773 28.8540 34.5348 47 H Isotropic = 30.5312 Anisotropy = 9.9167 XX= 31.5214 YX= 4.8363 ZX= -0.0575 XY= 6.2624 YY= 31.2678 ZY= 2.2417 XZ= 0.0831 YZ= 1.3662 ZZ= 28.8044 Eigenvalues: 25.3489 29.1024 37.1423 48 H Isotropic = 30.7026 Anisotropy = 7.6987 XX= 26.3414 YX= 3.3342 ZX= 0.0782 XY= 3.3675 YY= 29.9951 ZY= -0.6751 XZ= 1.4640 YZ= -0.0131 ZZ= 35.7714 Eigenvalues: 24.2905 31.9823 35.8351 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 -- -89.09214 -24.81210 -24.80016 -19.22892 -14.49550 Alpha occ. eigenvalues -- -14.42655 -14.42638 -14.41015 -14.39577 -10.33293 Alpha occ. eigenvalues -- -10.32865 -10.32541 -10.32508 -10.30276 -10.29592 Alpha occ. eigenvalues -- -10.29096 -10.29033 -10.28659 -10.28480 -10.28211 Alpha occ. eigenvalues -- -10.27813 -10.27143 -10.27042 -10.26862 -10.26820 Alpha occ. eigenvalues -- -10.26136 -10.25987 -10.25883 -10.25770 -10.25455 Alpha occ. eigenvalues -- -10.23257 -8.06072 -5.99769 -5.99401 -5.99142 Alpha occ. eigenvalues -- -1.26859 -1.25986 -1.11836 -1.07076 -1.01870 Alpha occ. eigenvalues -- -0.94407 -0.93767 -0.91054 -0.90792 -0.87475 Alpha occ. eigenvalues -- -0.85555 -0.84359 -0.82887 -0.80453 -0.79418 Alpha occ. 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3.06472 Alpha virt. eigenvalues -- 3.07204 3.07979 3.09233 3.10039 3.14268 Alpha virt. eigenvalues -- 3.16032 3.18911 3.19394 3.20647 3.22890 Alpha virt. eigenvalues -- 3.24774 3.26877 3.27961 3.31157 3.34881 Alpha virt. eigenvalues -- 3.37716 3.38170 3.40144 3.41321 3.47634 Alpha virt. eigenvalues -- 3.48925 3.49564 3.50152 3.51405 3.53142 Alpha virt. eigenvalues -- 3.54252 3.59031 3.60915 3.79012 3.80887 Alpha virt. eigenvalues -- 3.85383 3.97906 4.05019 4.07642 4.08344 Alpha virt. eigenvalues -- 4.11656 4.13096 4.14989 4.17175 4.17363 Alpha virt. eigenvalues -- 4.20335 4.24739 4.27059 4.28801 4.32848 Alpha virt. eigenvalues -- 4.35478 4.40452 4.42468 4.44475 4.45975 Alpha virt. eigenvalues -- 4.47356 4.49233 4.54899 4.65669 4.66517 Alpha virt. eigenvalues -- 4.70516 4.77732 4.88545 4.92910 5.33025 Alpha virt. eigenvalues -- 5.80512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.261260 -0.000060 0.000000 -0.000458 -0.000013 -0.000002 2 F -0.000060 9.098974 0.000000 0.000018 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-0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003190 0.000000 0.000000 0.000104 -0.000000 -0.000003 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 -0.000001 0.000000 0.000000 25 C 0.000046 -0.000000 -0.000000 -0.000131 0.000000 0.000003 26 C -0.000223 -0.061591 0.003659 -0.052483 -0.003852 0.000003 27 C 0.000003 0.002938 -0.038354 -0.008364 0.000826 0.000036 28 C 0.000000 -0.000062 0.284876 0.000776 -0.000018 0.000002 29 C 0.000000 0.002975 -0.043318 -0.000008 0.000014 0.000000 30 C -0.000001 -0.042906 0.003368 -0.000057 -0.000005 0.000001 31 C -0.000021 0.281464 0.000107 0.002975 -0.001100 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005312 -0.047573 33 H -0.000000 0.000044 -0.000000 0.000016 -0.041873 0.003077 34 H 0.001106 0.000002 0.000000 0.284132 -0.000531 0.002134 35 H 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14 C -0.178084 15 C -0.379406 16 C 0.060082 17 C -0.399644 18 C 0.270280 19 C 0.281256 20 C 0.054822 21 C -0.154844 22 C -0.115125 23 C 0.029911 24 C -0.111253 25 C -0.145006 26 C -0.051443 27 C -0.186103 28 C 0.354892 29 C -0.188406 30 C -0.184393 31 C 0.334828 32 H 0.164595 33 H 0.189345 34 H 0.355816 35 H 0.174419 36 H 0.212208 37 H 0.166175 38 H 0.178063 39 H 0.177387 40 H 0.171345 41 H 0.178100 42 H 0.174542 43 H 0.177312 44 H 0.183464 45 H 0.184456 46 H 0.154096 47 H 0.153466 48 H 0.154478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351966 2 F -0.299720 3 F -0.304198 4 O -0.239282 5 N -0.291064 6 N -0.290212 7 N -0.524768 8 N -0.536610 9 N -0.533116 10 C 0.345730 11 C 0.463627 12 C 0.257589 13 C 0.236102 14 C -0.003665 15 C 0.082633 16 C 0.060082 17 C -0.187437 18 C 0.270280 19 C 0.281256 20 C 0.054822 21 C 0.011331 22 C 0.062938 23 C 0.029911 24 C 0.066134 25 C 0.026339 26 C -0.051443 27 C -0.008004 28 C 0.354892 29 C -0.013864 30 C -0.007081 31 C 0.334828 Electronic spatial extent (au): = 99907.0392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4648 Y= 0.6952 Z= -3.0222 Tot= 11.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1699 YY= -193.6239 ZZ= -227.8446 XY= -94.0533 XZ= -86.7117 YZ= -6.3053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3763 YY= 12.9223 ZZ= -21.2985 XY= -94.0533 XZ= -86.7117 YZ= -6.3053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.8779 YYY= -5049.1057 ZZZ= -3824.6338 XYY= -976.4448 XXY= -1652.2824 XXZ= -1193.8100 XZZ= -961.1603 YZZ= -1525.0399 YYZ= -1192.5308 XYZ= -545.9891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4027.0821 YYYY= -92664.8016 ZZZZ= -57691.0428 XXXY= -2142.6044 XXXZ= -2745.5012 YYYX= -11424.5516 YYYZ= -26970.6343 ZZZX= -11937.1963 ZZZY= -23456.7471 XXYY= -15877.6653 XXZZ= -10696.6996 YYZZ= -21347.2272 XXYZ= -8316.7886 YYXZ= -4866.8626 ZZXY= -5221.6643 N-N= 3.122956075894D+03 E-N=-1.044553298748D+04 KE= 1.781205372166D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf(cpcm , solvent=dmso)\\gaussian input\\0,1\S,0,-2.964495,7.976754,6.695596\F ,0,-1.994333,10.815289,2.800159\F,0,2.38745,9.359522,-0.035665\O,0,1.0 81012,8.426307,4.480076\N,0,1.111708,11.204399,5.090344\N,0,2.122925,1 0.931878,5.939906\N,0,2.690404,12.624116,4.552358\N,0,-0.489786,7.3808 39,6.490488\N,0,3.76561,4.212166,11.970148\C,0,3.042686,11.808017,5.57 7959\C,0,1.467033,12.2103,4.27206\C,0,-0.110327,10.433968,5.116351\C,0 ,-0.055209,9.193686,4.184461\C,0,-1.352942,8.342983,4.379181\C,0,-1.36 6335,7.11911,3.456256\C,0,-1.476121,7.894291,5.808605\C,0,-2.183968,7. 27738,8.050632\C,0,-0.864726,7.031732,7.769225\C,0,2.980434,4.69222,11 .259921\C,0,0.122833,6.437031,8.679356\C,0,-0.115389,6.360137,10.05924 4\C,0,0.815473,5.786458,10.908641\C,0,2.015151,5.281915,10.387159\C,0, 2.268629,5.359908,9.011448\C,0,1.327976,5.932953,8.170788\C,0,0.069232 ,9.646552,2.735068\C,0,1.185636,9.289134,1.978597\C,0,1.300314,9.71950 1,0.666071\C,0,0.336659,10.505368,0.054538\C,0,-0.781835,10.868903,0.7 969\C,0,-0.894623,10.438571,2.108514\H,0,4.000341,11.863048,6.078347\H ,0,0.8118,12.606973,3.509019\H,0,0.897438,7.979325,5.329611\H,0,-2.211 479,8.97754,4.142622\H,0,-2.733958,7.070059,8.95744\H,0,-1.029254,6.76 6814,10.479642\H,0,0.623758,5.733949,11.974888\H,0,3.196965,4.96922,8. 608641\H,0,1.518786,5.987012,7.104846\H,0,1.958431,8.674998,2.423767\H ,0,0.460299,10.822981,-0.974641\H,0,-1.568514,11.48184,0.371005\H,0,-0 .941642,11.084337,4.839501\H,0,-0.251105,10.109696,6.1489\H,0,-0.48557 4,6.498861,3.638248\H,0,-2.26091,6.517492,3.635823\H,0,-1.365819,7.427 477,2.407922\\Version=ES64L-G16RevA.03\HF=-1793.7515779\RMSD=8.929e-09 \Dipole=-4.5105868,0.2735254,-1.1890343\Quadrupole=6.2275466,9.60738,- 15.8349266,-69.9263304,-64.4680444,-4.6878156\PG=C01 [X(C22H17F2N5O1S1 )]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 29 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:04:47 2024.