Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23423.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= 23425. 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 7-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- # PW6B95D3/6-31G(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=-76/1,2,3,8; 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 -2.90134 8.09988 6.7021 F -1.70939 11.02473 3.03316 F 2.31608 9.18679 -0.07998 O 1.17974 8.3181 4.48244 N 1.08069 11.28364 4.98421 N 2.36102 11.07028 5.34977 N 2.16983 13.01623 4.2168 N -0.47795 7.32537 6.5113 N 3.57114 4.01125 12.03358 C 2.97004 12.13628 4.86822 C 0.98817 12.44048 4.30762 C 0.04625 10.3125 5.23815 C 0.06399 9.13363 4.23543 C -1.25543 8.31525 4.39289 C -1.2553 7.08503 3.48486 C -1.42448 7.89194 5.8214 C -2.16977 7.37419 8.0698 C -0.87584 7.02831 7.79488 C 2.81752 4.52319 11.3169 C 0.07007 6.38697 8.71332 C -0.20294 6.28541 10.08126 C 0.69155 5.67361 10.93747 C 1.8885 5.1532 10.43519 C 2.17472 5.25312 9.07122 C 1.27052 5.86463 8.22297 C 0.18846 9.6321 2.80821 C 1.2191 9.18065 1.99041 C 1.3121 9.63837 0.6892 C 0.41259 10.53931 0.15087 C -0.61744 11.00028 0.95883 C -0.70743 10.54067 2.25723 H 4.02877 12.28696 4.99846 H 0.05384 12.81238 3.92128 H 1.00841 7.86673 5.32573 H -2.08454 8.96862 4.12203 H -2.72704 7.23009 8.979 H -1.11568 6.69927 10.48578 H 0.4746 5.60146 11.99318 H 3.0996 4.85054 8.68452 H 1.48541 5.93703 7.16736 H 1.94068 8.47923 2.37727 H 0.52144 10.87222 -0.87035 H -1.34586 11.71054 0.59686 H -0.90842 10.83019 5.20383 H 0.19551 9.91816 6.24052 H -0.40149 6.45238 3.71949 H -2.16806 6.50897 3.62547 H -1.19128 7.38287 2.43984 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099884 6.702104 2 9 0 -1.709385 11.024725 3.033159 3 9 0 2.316076 9.186785 -0.079983 4 8 0 1.179743 8.318096 4.482436 5 7 0 1.080694 11.283638 4.984210 6 7 0 2.361022 11.070277 5.349767 7 7 0 2.169830 13.016233 4.216799 8 7 0 -0.477954 7.325368 6.511303 9 7 0 3.571138 4.011250 12.033580 10 6 0 2.970042 12.136278 4.868222 11 6 0 0.988166 12.440476 4.307616 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255298 7.085032 3.484858 16 6 0 -1.424475 7.891941 5.821396 17 6 0 -2.169771 7.374189 8.069802 18 6 0 -0.875839 7.028309 7.794876 19 6 0 2.817516 4.523188 11.316896 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285412 10.081260 22 6 0 0.691554 5.673615 10.937467 23 6 0 1.888495 5.153198 10.435185 24 6 0 2.174720 5.253123 9.071219 25 6 0 1.270516 5.864628 8.222973 26 6 0 0.188455 9.632096 2.808213 27 6 0 1.219099 9.180650 1.990410 28 6 0 1.312099 9.638370 0.689199 29 6 0 0.412590 10.539310 0.150873 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707426 10.540666 2.257228 32 1 0 4.028770 12.286964 4.998457 33 1 0 0.053836 12.812384 3.921281 34 1 0 1.008407 7.866728 5.325733 35 1 0 -2.084543 8.968622 4.122031 36 1 0 -2.727035 7.230089 8.979001 37 1 0 -1.115678 6.699272 10.485781 38 1 0 0.474599 5.601459 11.993180 39 1 0 3.099597 4.850536 8.684520 40 1 0 1.485406 5.937031 7.167358 41 1 0 1.940679 8.479228 2.377268 42 1 0 0.521439 10.872220 -0.870352 43 1 0 -1.345860 11.710537 0.596855 44 1 0 -0.908416 10.830189 5.203830 45 1 0 0.195510 9.918157 6.240521 46 1 0 -0.401490 6.452381 3.719491 47 1 0 -2.168060 6.508974 3.625468 48 1 0 -1.191277 7.382871 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841137 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215840 4.781374 0.000000 5 N 5.379966 3.414407 5.618631 3.009323 0.000000 6 N 6.192293 4.683691 5.747325 3.118042 1.348479 7 N 7.487589 4.518342 5.757464 4.808672 2.185640 8 N 2.551289 5.224859 7.397062 2.801744 4.519878 9 N 9.329229 12.573000 13.232526 9.015956 10.429936 10 C 7.357222 5.147819 5.797578 4.234680 2.076074 11 C 6.300997 3.302328 5.621466 4.130530 1.343360 12 C 3.965740 2.907143 5.890829 2.415276 1.441415 13 C 3.993280 2.857720 4.868011 1.403926 2.493366 14 C 2.843919 3.065318 5.789802 2.436824 3.823410 15 C 3.753671 3.991417 5.466276 2.906034 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298879 17 C 1.712432 6.237479 9.477728 4.997940 5.947284 18 C 2.538715 6.272168 8.767026 4.106242 5.462206 19 C 8.172782 11.462247 12.324343 7.987081 9.424603 20 C 3.975967 7.545824 9.497671 4.781321 6.237386 21 C 4.689599 8.625902 10.863438 6.114774 7.253269 22 C 6.060855 9.842610 11.677570 6.992784 8.189326 23 C 6.749916 10.109874 11.270377 6.778948 8.243056 24 C 6.283560 9.211722 9.961836 5.607225 7.366658 25 C 4.971296 7.901935 9.003833 4.474300 6.315955 26 C 5.201624 2.364701 3.614796 2.347823 2.873786 27 C 6.351860 3.614410 2.343059 2.637374 3.661223 28 C 7.501668 4.067615 1.342959 4.018618 4.605168 29 C 7.736378 3.611922 2.346461 4.927956 4.935740 30 C 6.827418 2.344306 3.601859 4.779092 4.378081 31 C 5.525178 1.356578 4.054271 3.667802 3.344520 32 H 8.274084 6.195326 6.191525 4.912753 3.114164 33 H 6.218818 2.663350 5.854299 4.667032 2.126340 34 H 4.151490 4.755548 5.716145 0.971720 3.434696 35 H 2.842295 2.356681 6.088511 3.347931 4.015143 36 H 2.443601 7.126564 10.551152 6.055227 6.847512 37 H 4.412087 8.637338 11.384201 6.627948 7.490510 38 H 6.755336 10.698765 12.728192 8.018018 9.043239 39 H 7.106298 9.653227 9.809866 5.776445 7.691103 40 H 4.913036 7.292662 7.985917 3.601626 5.789312 41 H 6.503326 4.498079 2.584500 2.244264 3.924339 42 H 8.760328 4.498581 2.585749 5.967349 5.895585 43 H 7.261570 2.556964 4.498579 5.743263 5.031828 44 H 3.697449 2.321898 6.404436 3.345359 2.051928 45 H 3.620725 3.891052 6.706749 2.572892 2.055823 46 H 4.226049 4.804994 5.412775 2.561889 5.209360 47 H 3.540393 4.577469 6.403789 3.900654 5.932790 48 H 4.648149 3.726065 4.680294 3.266277 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840795 6.682923 0.000000 9 N 9.796305 12.006475 7.607501 0.000000 10 C 1.318768 1.356102 6.142739 10.849873 0.000000 11 C 2.201876 1.317601 5.759347 11.722377 2.081982 12 C 2.438211 3.586494 3.289174 9.915065 3.465775 13 C 3.204478 4.416955 2.956874 9.967445 4.226279 14 C 4.645915 5.819163 2.464149 10.010016 5.716714 15 C 5.695422 6.888134 3.133910 10.287044 6.729211 16 C 4.965304 6.461589 1.301107 8.866067 6.183423 17 C 6.448856 8.093851 2.300771 7.744607 7.703589 18 C 5.726546 7.611437 1.376269 6.844331 7.031888 19 C 8.870140 11.088854 6.465761 1.159165 9.978367 20 C 6.204460 8.280992 2.455566 5.378259 7.499944 21 C 7.201103 9.237203 3.728503 4.819446 8.454362 22 C 7.945658 10.063137 4.866926 3.500989 9.153866 23 C 7.816430 10.028698 5.071021 2.586542 8.995789 24 C 6.908198 9.155943 4.228954 3.502544 8.104045 25 C 6.045105 8.246433 2.849688 4.821680 7.312752 26 C 3.639768 4.166815 4.413385 11.320064 4.272211 27 C 4.019945 4.535680 5.173058 11.537766 4.481444 28 C 4.987133 4.958792 6.515456 12.863231 5.143205 29 C 5.577348 5.074918 7.181752 13.920873 5.598593 30 C 5.306261 4.737856 6.659904 13.749205 5.426216 31 C 4.388583 4.271645 5.337411 12.510653 4.784040 32 H 2.094070 2.144407 6.871441 10.871514 1.077299 33 H 3.224689 2.146233 6.090842 12.475607 3.139757 34 H 3.477481 5.394075 1.976845 8.150307 4.720846 35 H 5.068268 5.872974 3.315122 10.915808 6.011628 36 H 7.335306 8.951945 3.340206 7.704438 8.568890 37 H 7.587606 9.486764 4.073716 5.620266 8.821061 38 H 8.809171 10.877720 5.824963 3.481228 9.984795 39 H 7.095861 9.354336 4.862770 3.484674 8.225749 40 H 5.515483 7.699957 2.492523 5.633740 6.776491 41 H 3.965599 4.901102 4.926604 10.764088 4.542957 42 H 6.489466 5.761344 8.250320 14.929335 6.365904 43 H 6.061442 5.212381 7.413748 14.637437 6.087105 44 H 3.281488 3.902386 3.765442 10.640010 4.106207 45 H 2.609649 4.194218 2.692477 8.935656 3.808056 46 H 5.622654 7.067047 2.926118 9.532312 6.707719 47 H 6.655169 7.842919 3.442528 10.482050 7.720821 48 H 5.889266 6.796277 4.133875 11.228901 6.768196 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696646 2.529393 1.560583 0.000000 15 C 5.864371 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056477 4.643562 4.773648 3.904013 4.684184 18 C 6.702764 4.262981 4.240907 3.657027 4.327062 19 C 10.731262 8.840093 8.887361 8.883162 9.191935 20 C 7.543080 5.242821 5.253158 4.913388 5.438817 21 C 8.522824 6.303592 6.508248 6.130707 6.727508 22 C 9.478044 7.376850 7.568540 7.321238 7.830946 23 C 9.563583 7.551256 7.590097 7.509476 7.869083 24 C 8.703900 6.694784 6.549682 6.559678 6.806493 25 C 7.658428 5.494686 5.295522 5.201494 5.506256 26 C 3.282491 2.527400 1.516877 2.515965 3.004964 27 C 4.006150 3.633794 2.525196 3.555857 3.570382 28 C 4.587992 4.769671 3.793193 4.696825 4.574579 29 C 4.606976 5.105488 4.333715 5.071826 5.082258 30 C 3.983275 4.384750 3.832077 4.405577 4.702850 31 C 3.269312 3.083174 2.547181 3.132701 3.707917 32 H 3.121874 4.451568 5.123004 6.638073 7.567857 33 H 1.077285 2.825530 3.692155 4.707525 5.891253 34 H 4.685738 2.629681 1.919822 2.489246 3.020634 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922922 5.584472 5.823636 4.937169 5.689698 37 H 8.692371 6.476352 6.810622 6.305100 7.012933 38 H 10.300670 8.246688 8.533901 8.253614 8.808239 39 H 9.012359 7.143772 6.881437 7.027706 7.141048 40 H 7.121809 4.993772 4.564521 4.567912 4.731825 41 H 4.508327 3.890294 2.720842 3.782161 3.658525 42 H 5.430342 6.152467 5.413040 6.115312 6.038828 43 H 4.444124 5.043219 4.676257 5.093721 5.453811 44 H 2.644475 1.086536 2.182126 2.665137 4.135383 45 H 3.275136 1.087446 2.157116 2.843992 4.210121 46 H 6.175299 4.172205 2.769833 2.157074 1.088250 47 H 6.753503 4.687290 3.498992 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716444 6.598853 5.685167 0.000000 20 C 3.586339 2.530925 1.466149 4.219096 0.000000 21 C 4.713758 3.016589 2.496445 3.708828 1.398606 22 C 5.964288 4.393476 3.764013 2.446868 2.417011 23 C 6.305833 5.195898 4.257795 1.427378 2.791719 24 C 5.520771 4.937242 3.753165 2.447255 2.417287 25 C 4.140114 3.760028 2.478762 3.710125 1.397988 26 C 3.835225 6.192228 5.725315 10.266966 6.739078 27 C 4.829670 7.190740 6.535531 10.546574 7.370378 28 C 6.072750 8.468957 7.879729 11.890303 8.746474 29 C 6.522132 8.910444 8.509874 12.909588 9.522331 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498133 6.778720 6.559768 11.432972 7.716141 32 H 7.052045 8.484717 7.715478 10.082957 8.017572 33 H 5.477828 7.192261 7.023144 11.447437 8.015599 34 H 2.482989 4.227686 3.217141 7.095503 3.813912 35 H 2.117256 4.258448 4.326150 9.775385 5.690977 36 H 3.479250 1.076081 2.206761 6.598114 2.933462 37 H 4.824345 2.720952 2.721536 4.571226 2.155255 38 H 6.851548 5.052540 4.635228 2.666325 3.396783 39 H 6.157504 5.874772 4.619335 2.667608 3.396988 40 H 3.755089 4.029907 2.675845 4.581717 2.143746 41 H 4.850895 7.107873 6.276019 9.815093 6.929814 42 H 7.579455 9.970215 9.581973 13.932379 10.590940 43 H 6.471761 8.679152 8.599749 13.561378 9.809293 44 H 3.046474 4.663555 4.600964 9.540986 5.745967 45 H 2.627845 3.925888 3.451815 7.858129 4.312742 46 H 2.745330 4.785578 4.143122 8.473745 5.016474 47 H 2.699559 4.527770 4.395851 9.378560 5.559710 48 H 3.427599 5.714365 5.376020 10.151368 6.476061 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420636 1.397252 0.000000 25 C 2.408604 2.782114 2.404561 1.382405 0.000000 26 C 8.015653 9.055797 9.006740 7.895942 6.684631 27 C 8.710136 9.624314 9.379909 8.153314 7.059992 28 C 10.087046 11.005969 10.743986 9.499093 8.426186 29 C 10.820680 11.836529 11.702802 10.517673 9.367363 30 C 10.277179 11.386830 11.413555 10.326505 9.094337 31 C 8.920603 10.049472 10.131268 9.093698 7.833754 32 H 8.930897 9.494484 9.221139 8.336655 7.697524 33 H 8.978454 10.029734 10.220570 9.389485 8.261730 34 H 5.155867 6.033382 5.851863 4.713797 3.531445 35 H 6.800915 8.063123 8.378449 7.512704 6.140759 36 H 2.911773 4.236148 5.266599 5.286218 4.291442 37 H 1.080741 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398809 2.150163 1.080282 2.141716 40 H 3.385664 3.861776 3.384608 2.137188 1.079696 41 H 8.292131 9.094437 8.717524 7.434481 6.438751 42 H 11.895434 12.902675 12.743281 11.538736 10.407961 43 H 10.985999 12.145935 12.257752 11.220852 9.958803 44 H 6.703880 7.875580 8.210847 7.454267 6.206429 45 H 5.301592 6.350079 6.570102 5.804538 4.638626 46 H 6.367056 7.341689 7.213352 6.059379 4.839670 47 H 6.751956 7.895603 8.041518 7.077648 5.777200 48 H 7.782832 8.869962 8.853357 7.735691 6.466071 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387893 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156890 5.156722 5.741520 6.295246 6.289782 33 H 3.372132 4.274996 4.701483 4.417188 3.537009 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235216 8.259362 9.530752 9.937003 9.109764 37 H 8.321494 9.153128 10.512156 11.130670 10.464683 38 H 10.034517 10.649897 12.032375 12.830684 12.332743 39 H 8.115975 8.191292 9.489134 10.602136 10.550918 40 H 5.859841 6.114963 7.463008 8.459490 8.282763 41 H 2.141286 1.078114 2.142032 3.396444 3.861554 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359918 3.613790 4.719066 5.486415 5.324585 47 H 3.996869 4.613471 5.525061 5.914066 5.448593 48 H 2.664277 3.040380 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744166 0.000000 33 H 2.917070 4.151683 0.000000 34 H 4.416984 5.363598 5.229073 0.000000 35 H 2.800940 7.010857 4.403121 3.497057 0.000000 36 H 7.760217 9.330467 8.029682 5.263573 5.198601 37 H 9.090218 9.370079 9.046025 5.700946 6.825391 38 H 10.980970 10.307971 10.831899 7.061958 8.935434 39 H 9.390478 8.351699 9.765046 4.975132 8.040538 40 H 7.078937 7.175966 7.736723 2.709768 5.586510 41 H 3.358035 5.072436 4.971961 3.152417 4.414308 42 H 3.376654 6.981819 5.190630 6.903737 5.944638 43 H 2.129092 6.970869 3.771608 6.532972 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453364 45 H 4.131517 4.674169 3.711535 2.388723 3.253960 46 H 4.352687 7.436754 6.379473 2.562850 3.053879 47 H 4.501119 8.583179 6.690090 3.850239 2.510661 48 H 3.199864 7.605625 5.764076 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689155 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764316 4.284691 4.941953 2.467360 0.000000 41 H 8.181123 8.846329 10.143801 7.368305 5.441967 42 H 10.992154 12.208825 13.901567 11.584609 9.481039 43 H 9.604292 11.088581 13.057991 11.499219 9.193528 44 H 5.524492 6.708684 8.680301 7.995975 5.790408 45 H 4.823510 5.486590 7.197559 6.331480 4.286283 46 H 5.803054 6.808355 8.363344 6.282916 3.964057 47 H 5.430725 6.943170 8.821895 7.489502 5.120539 48 H 6.718816 8.075280 9.859758 7.988762 5.621786 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240348 4.710689 0.000000 45 H 4.476701 7.181990 6.118775 1.767819 0.000000 46 H 3.375711 6.438434 6.187964 4.650316 4.327078 47 H 4.724578 6.817897 6.074929 4.769783 4.903824 48 H 3.318895 5.105521 4.706293 4.427599 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767345 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): 0.2390749 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457856650 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. Nuclear repulsion after empirical dispersion term = 3134.2059450921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2487 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0076 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 0.13764253D+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=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= 1.12D+03 7.70D+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= 5.30D+00 5.92D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 2.38D-02 2.68D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 7.83D-05 2.05D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 5.40D-07 2.17D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.84D-09 1.24D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.37D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 2.33D-13 1.48D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 265.0846 Anisotropy = 147.1428 XX= 186.9813 YX= 101.9389 ZX= -136.0020 XY= 59.2173 YY= 316.6681 ZY= 65.3680 XZ= -81.8678 YZ= 47.0476 ZZ= 291.6043 Eigenvalues: 78.0728 354.0011 363.1798 2 F Isotropic = 316.7096 Anisotropy = 128.8280 XX= 334.9791 YX= 53.4957 ZX= 6.0296 XY= 48.8900 YY= 339.6985 ZY= 49.7013 XZ= 15.8246 YZ= 43.7766 ZZ= 275.4513 Eigenvalues: 247.7923 299.7416 402.5949 3 F Isotropic = 309.0339 Anisotropy = 113.7577 XX= 328.3373 YX= 46.4688 ZX= -9.0644 XY= 46.8441 YY= 327.8473 ZY= 52.9186 XZ= -7.9203 YZ= 52.4645 ZZ= 270.9171 Eigenvalues: 228.6710 313.5584 384.8723 4 O Isotropic = 289.9600 Anisotropy = 88.6644 XX= 251.8473 YX= 3.6518 ZX= -11.0093 XY= -9.3012 YY= 282.5154 ZY= -25.4780 XZ= 3.0580 YZ= -34.4202 ZZ= 335.5174 Eigenvalues: 250.8131 269.9974 349.0696 5 N Isotropic = 44.8349 Anisotropy = 146.5115 XX= -22.0905 YX= -65.3694 ZX= 1.8581 XY= -57.9682 YY= 37.6802 ZY= 46.0459 XZ= 1.5200 YZ= 43.0105 ZZ= 118.9151 Eigenvalues: -64.3552 56.3507 142.5093 6 N Isotropic = -37.0116 Anisotropy = 314.3251 XX= -213.1249 YX= -35.2746 ZX= -54.9927 XY= -20.1913 YY= -7.8402 ZY= 95.9699 XZ= -78.1021 YZ= 85.4561 ZZ= 109.9303 Eigenvalues: -226.7718 -56.8014 172.5385 7 N Isotropic = 4.5084 Anisotropy = 348.3182 XX= -141.8456 YX= 3.9618 ZX= -74.2982 XY= -18.4207 YY= 5.1267 ZY= 126.5785 XZ= -60.9319 YZ= 133.2909 ZZ= 150.2443 Eigenvalues: -160.5327 -62.6626 236.7206 8 N Isotropic = -39.4783 Anisotropy = 387.2626 XX= -38.0662 YX= 91.5450 ZX= -8.4094 XY= 97.7381 YY= 123.9219 ZY= 180.7874 XZ= 16.8596 YZ= 134.3980 ZZ= -204.2906 Eigenvalues: -272.2573 -64.8743 218.6968 9 N Isotropic = -11.0252 Anisotropy = 380.8913 XX= 25.6564 YX= -116.0651 ZX= 146.1656 XY= -114.8487 YY= -73.6617 ZY= -104.1420 XZ= 146.2589 YZ= -104.1293 ZZ= 14.9297 Eigenvalues: -150.8113 -125.1666 242.9024 10 C Isotropic = 47.2946 Anisotropy = 110.2219 XX= -25.8777 YX= -2.3006 ZX= -26.3164 XY= -7.9759 YY= 69.8578 ZY= 28.4831 XZ= -25.0435 YZ= 30.7855 ZZ= 97.9039 Eigenvalues: -30.9999 52.1079 120.7759 11 C Isotropic = 54.8483 Anisotropy = 108.3557 XX= 17.3264 YX= 25.9714 ZX= -33.8340 XY= 15.4392 YY= 51.9166 ZY= 46.9077 XZ= -34.1561 YZ= 43.7554 ZZ= 95.3018 Eigenvalues: -16.6561 54.1155 127.0854 12 C Isotropic = 138.4245 Anisotropy = 31.0778 XX= 134.9823 YX= 16.9950 ZX= -7.5793 XY= 14.2549 YY= 148.6218 ZY= 2.5128 XZ= -0.2688 YZ= 9.2482 ZZ= 131.6694 Eigenvalues: 120.7915 135.3390 159.1431 13 C Isotropic = 115.5793 Anisotropy = 20.4630 XX= 120.3287 YX= -5.4394 ZX= 8.5209 XY= -3.4624 YY= 121.7208 ZY= -4.8795 XZ= 11.5410 YZ= -1.7760 ZZ= 104.6884 Eigenvalues: 99.7378 117.7788 129.2213 14 C Isotropic = 149.9218 Anisotropy = 19.9303 XX= 146.2357 YX= 10.3646 ZX= -1.9005 XY= 11.3389 YY= 152.0449 ZY= -5.2341 XZ= -10.1119 YZ= 0.1769 ZZ= 151.4846 Eigenvalues: 137.1066 149.4501 163.2086 15 C Isotropic = 175.4754 Anisotropy = 26.4482 XX= 163.6239 YX= -1.6413 ZX= -1.4397 XY= 2.2797 YY= 177.7562 ZY= 13.9024 XZ= -2.1261 YZ= 8.2334 ZZ= 185.0462 Eigenvalues: 163.3069 170.0118 193.1076 16 C Isotropic = 18.0724 Anisotropy = 133.3466 XX= -2.4145 YX= 40.3856 ZX= -1.9936 XY= 20.3283 YY= 81.3685 ZY= 47.1733 XZ= 28.8149 YZ= 39.9149 ZZ= -24.7369 Eigenvalues: -40.5096 -12.2434 106.9701 17 C Isotropic = 75.3618 Anisotropy = 118.0459 XX= 66.7872 YX= 15.3392 ZX= 35.8624 XY= 17.8015 YY= 139.0687 ZY= 26.1518 XZ= 24.8459 YZ= 38.7427 ZZ= 20.2295 Eigenvalues: 1.5216 70.5047 154.0591 18 C Isotropic = 45.2331 Anisotropy = 91.0486 XX= 51.7232 YX= 11.2475 ZX= 19.5928 XY= 15.7570 YY= 86.9267 ZY= 39.8502 XZ= -7.2625 YZ= 39.3516 ZZ= -2.9506 Eigenvalues: -17.9241 47.6913 105.9322 19 C Isotropic = 80.0962 Anisotropy = 317.4117 XX= 109.6808 YX= -94.7372 ZX= 123.4047 XY= -94.6654 YY= 30.7823 ZY= -87.0094 XZ= 123.6305 YZ= -86.9315 ZZ= 99.8254 Eigenvalues: -33.0269 -18.3886 291.7040 20 C Isotropic = 59.3568 Anisotropy = 177.9094 XX= 36.1457 YX= 74.4785 ZX= -17.9160 XY= 80.7790 YY= 131.3949 ZY= 32.6758 XZ= -12.7986 YZ= 36.1200 ZZ= 10.5297 Eigenvalues: -30.7824 30.8897 177.9630 21 C Isotropic = 71.1185 Anisotropy = 167.3195 XX= 28.2449 YX= 76.0147 ZX= 30.6913 XY= 73.3692 YY= 144.6489 ZY= -5.2797 XZ= 36.7152 YZ= 4.5865 ZZ= 40.4616 Eigenvalues: -23.0647 53.7553 182.6648 22 C Isotropic = 62.6284 Anisotropy = 178.7342 XX= 67.9901 YX= 54.9807 ZX= 19.7161 XY= 53.2648 YY= 149.9506 ZY= 26.1287 XZ= 31.7634 YZ= 20.2414 ZZ= -30.0554 Eigenvalues: -36.9848 43.0855 181.7846 23 C Isotropic = 83.8902 Anisotropy = 137.0896 XX= 62.9870 YX= 62.2144 ZX= -29.2047 XY= 62.5847 YY= 136.5884 ZY= 39.0163 XZ= -30.4375 YZ= 37.1851 ZZ= 52.0952 Eigenvalues: -7.4421 83.8295 175.2833 24 C Isotropic = 61.9809 Anisotropy = 179.6807 XX= 11.5681 YX= 79.7721 ZX= 40.3952 XY= 82.2407 YY= 139.0848 ZY= 4.1246 XZ= 28.0644 YZ= 11.3049 ZZ= 35.2899 Eigenvalues: -38.2976 42.4723 181.7681 25 C Isotropic = 69.3014 Anisotropy = 171.8354 XX= 69.6744 YX= 53.6030 ZX= 25.8753 XY= 57.6763 YY= 151.8492 ZY= 16.0752 XZ= 28.3560 YZ= 18.6716 ZZ= -13.6193 Eigenvalues: -21.6736 45.7195 183.8584 26 C Isotropic = 65.1738 Anisotropy = 151.8257 XX= 75.7630 YX= 56.9151 ZX= 30.4028 XY= 63.8262 YY= 104.2544 ZY= 32.3262 XZ= 23.4671 YZ= 43.7206 ZZ= 15.5039 Eigenvalues: 0.9468 28.1836 166.3909 27 C Isotropic = 78.7226 Anisotropy = 153.7377 XX= 66.8803 YX= 82.7724 ZX= 6.8280 XY= 80.1911 YY= 103.7206 ZY= 41.1031 XZ= 15.6034 YZ= 37.2519 ZZ= 65.5670 Eigenvalues: -2.3665 57.3200 181.2145 28 C Isotropic = 38.1545 Anisotropy = 95.4970 XX= 16.2473 YX= 45.1370 ZX= 47.5539 XY= 43.0417 YY= 71.2445 ZY= -4.8596 XZ= 50.9512 YZ= -7.6621 ZZ= 26.9716 Eigenvalues: -40.7837 53.4280 101.8191 29 C Isotropic = 79.7147 Anisotropy = 146.8652 XX= 96.3059 YX= 49.0698 ZX= 30.8986 XY= 51.3990 YY= 121.6502 ZY= 41.3078 XZ= 26.8119 YZ= 43.8151 ZZ= 21.1878 Eigenvalues: 4.1622 57.3569 177.6248 30 C Isotropic = 79.1840 Anisotropy = 145.9069 XX= 71.6826 YX= 77.0542 ZX= 7.8724 XY= 78.2341 YY= 99.8666 ZY= 40.3411 XZ= 11.1865 YZ= 36.9128 ZZ= 66.0029 Eigenvalues: 1.4955 59.6013 176.4553 31 C Isotropic = 43.7451 Anisotropy = 82.4218 XX= 21.3271 YX= 43.9071 ZX= 42.2283 XY= 41.8500 YY= 69.3811 ZY= -9.2204 XZ= 45.8462 YZ= -12.4926 ZZ= 40.5269 Eigenvalues: -30.8067 63.3490 98.6929 32 H Isotropic = 24.1540 Anisotropy = 4.3590 XX= 25.2465 YX= 1.6732 ZX= 0.9288 XY= 2.0669 YY= 25.0728 ZY= -1.4514 XZ= 1.0054 YZ= -1.5595 ZZ= 22.1426 Eigenvalues: 20.8552 24.5468 27.0600 33 H Isotropic = 23.9979 Anisotropy = 7.6562 XX= 21.1749 YX= 1.2730 ZX= 2.1624 XY= 1.0470 YY= 28.9261 ZY= -0.2756 XZ= -0.0349 YZ= -0.4535 ZZ= 21.8927 Eigenvalues: 20.2562 22.6355 29.1020 34 H Isotropic = 26.2749 Anisotropy = 25.4859 XX= 23.4136 YX= -2.2250 ZX= -3.4803 XY= -0.9980 YY= 21.3257 ZY= -15.3462 XZ= -1.9347 YZ= -12.8174 ZZ= 34.0854 Eigenvalues: 11.5701 23.9890 43.2655 35 H Isotropic = 27.9892 Anisotropy = 5.4960 XX= 30.1239 YX= -2.4195 ZX= -2.2677 XY= -1.9424 YY= 27.5835 ZY= -4.4644 XZ= -0.0085 YZ= -2.9588 ZZ= 26.2603 Eigenvalues: 22.4674 29.8470 31.6533 36 H Isotropic = 23.9634 Anisotropy = 6.2066 XX= 25.2865 YX= -2.1361 ZX= -0.2014 XY= -1.0990 YY= 20.1344 ZY= -2.9031 XZ= 1.3463 YZ= -2.9703 ZZ= 26.4692 Eigenvalues: 18.7207 25.0683 28.1011 37 H Isotropic = 23.6084 Anisotropy = 9.3469 XX= 23.2537 YX= -2.5774 ZX= 2.2687 XY= -2.5379 YY= 19.3947 ZY= -1.8007 XZ= 1.5176 YZ= -3.2319 ZZ= 28.1769 Eigenvalues: 17.9020 23.0837 29.8397 38 H Isotropic = 23.7982 Anisotropy = 6.3055 XX= 26.2512 YX= -3.1540 ZX= -0.2078 XY= -3.3132 YY= 21.6792 ZY= -0.8373 XZ= 0.4705 YZ= -1.1960 ZZ= 23.4643 Eigenvalues: 19.8087 23.5840 28.0019 39 H Isotropic = 23.7133 Anisotropy = 7.2984 XX= 22.5759 YX= -1.8276 ZX= 1.2344 XY= -1.6082 YY= 21.0440 ZY= -2.5007 XZ= 0.5755 YZ= -2.0794 ZZ= 27.5200 Eigenvalues: 19.6332 22.9278 28.5789 40 H Isotropic = 23.1397 Anisotropy = 10.1270 XX= 24.6985 YX= -4.6223 ZX= 1.4193 XY= -5.5418 YY= 20.9628 ZY= -3.9091 XZ= 1.1114 YZ= -3.2127 ZZ= 23.7579 Eigenvalues: 16.6498 22.8784 29.8911 41 H Isotropic = 24.2318 Anisotropy = 11.4229 XX= 22.6856 YX= -1.5146 ZX= -4.6550 XY= -0.8428 YY= 20.3887 ZY= -1.2715 XZ= -4.3731 YZ= -0.1800 ZZ= 29.6210 Eigenvalues: 19.0456 21.8026 31.8471 42 H Isotropic = 24.6205 Anisotropy = 3.3578 XX= 24.6991 YX= -2.8696 ZX= -0.7856 XY= -2.6826 YY= 23.2242 ZY= -1.1779 XZ= -0.6946 YZ= -1.1470 ZZ= 25.9383 Eigenvalues: 20.7275 26.2750 26.8590 43 H Isotropic = 24.4521 Anisotropy = 5.8662 XX= 23.2665 YX= -1.6388 ZX= -1.3223 XY= -1.4189 YY= 22.3677 ZY= -1.8323 XZ= -0.5765 YZ= -1.9430 ZZ= 27.7220 Eigenvalues: 20.6119 24.3815 28.3629 44 H Isotropic = 27.0818 Anisotropy = 4.3428 XX= 27.8459 YX= -0.9582 ZX= -0.4839 XY= -1.7438 YY= 29.0558 ZY= -1.4782 XZ= -1.6886 YZ= -1.0458 ZZ= 24.3437 Eigenvalues: 23.5605 27.7078 29.9770 45 H Isotropic = 27.9775 Anisotropy = 8.7471 XX= 25.5597 YX= 4.2478 ZX= -1.7295 XY= 4.1825 YY= 29.1726 ZY= -3.5380 XZ= 0.3255 YZ= -2.4655 ZZ= 29.2004 Eigenvalues: 22.5816 27.5421 33.8090 46 H Isotropic = 29.9948 Anisotropy = 6.7379 XX= 29.7363 YX= -1.7616 ZX= 0.9556 XY= -3.5614 YY= 32.9302 ZY= 1.0862 XZ= 0.5013 YZ= 1.0892 ZZ= 27.3179 Eigenvalues: 26.4884 29.0092 34.4867 47 H Isotropic = 30.8282 Anisotropy = 9.7988 XX= 32.1154 YX= 4.7108 ZX= 0.1848 XY= 5.8197 YY= 31.4469 ZY= 2.4688 XZ= 0.2648 YZ= 1.6825 ZZ= 28.9221 Eigenvalues: 25.8551 29.2687 37.3607 48 H Isotropic = 31.0004 Anisotropy = 7.3039 XX= 26.8929 YX= 3.9262 ZX= -0.5612 XY= 2.9653 YY= 30.2402 ZY= -0.4061 XZ= 0.7684 YZ= 0.4160 ZZ= 35.8680 Eigenvalues: 24.7352 32.3963 35.8697 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 -- -89.31269 -24.91661 -24.90062 -19.32040 -14.57061 Alpha occ. eigenvalues -- -14.50555 -14.50290 -14.48654 -14.47101 -10.40502 Alpha occ. eigenvalues -- -10.40027 -10.39735 -10.39722 -10.37336 -10.36859 Alpha occ. eigenvalues -- -10.36089 -10.36082 -10.35737 -10.35659 -10.35185 Alpha occ. eigenvalues -- -10.34832 -10.34454 -10.34099 -10.33949 -10.33859 Alpha occ. eigenvalues -- -10.33310 -10.33195 -10.32973 -10.32920 -10.32532 Alpha occ. eigenvalues -- -10.30651 -8.10030 -6.03701 -6.03353 -6.03096 Alpha occ. eigenvalues -- -1.27362 -1.26211 -1.11419 -1.07352 -1.01946 Alpha occ. eigenvalues -- -0.94229 -0.93556 -0.91098 -0.90936 -0.87474 Alpha occ. eigenvalues -- -0.85678 -0.84527 -0.82944 -0.80560 -0.79566 Alpha occ. 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3.05173 Alpha virt. eigenvalues -- 3.05365 3.05784 3.07342 3.08950 3.12131 Alpha virt. eigenvalues -- 3.15534 3.17194 3.18674 3.19307 3.20924 Alpha virt. eigenvalues -- 3.23204 3.25372 3.26336 3.29496 3.32797 Alpha virt. eigenvalues -- 3.35873 3.36206 3.38187 3.39325 3.45308 Alpha virt. eigenvalues -- 3.46357 3.47422 3.48063 3.49882 3.51139 Alpha virt. eigenvalues -- 3.52030 3.57261 3.59886 3.78568 3.79150 Alpha virt. eigenvalues -- 3.82981 3.94118 4.04184 4.05239 4.07287 Alpha virt. eigenvalues -- 4.09250 4.10473 4.12379 4.13140 4.13867 Alpha virt. eigenvalues -- 4.17866 4.19320 4.25171 4.26084 4.30045 Alpha virt. eigenvalues -- 4.32393 4.36575 4.40474 4.41032 4.42412 Alpha virt. eigenvalues -- 4.44831 4.47620 4.51853 4.61887 4.63290 Alpha virt. eigenvalues -- 4.68114 4.76664 4.83716 4.89608 5.31215 Alpha virt. eigenvalues -- 5.81863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286773 -0.000069 0.000000 -0.000403 -0.000028 -0.000000 2 F -0.000069 9.124357 0.000000 0.000021 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-0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003600 -0.000000 -0.000000 0.000090 -0.000000 -0.000000 21 C 0.000269 -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 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000067 -0.000000 -0.000000 -0.000118 0.000000 0.000000 26 C -0.000219 -0.060370 0.003653 -0.053254 -0.005607 -0.000511 27 C 0.000003 0.003040 -0.038841 -0.008862 0.000615 0.000324 28 C 0.000000 -0.000065 0.285250 0.000850 -0.000022 -0.000018 29 C 0.000000 0.002970 -0.043750 -0.000007 0.000025 0.000002 30 C -0.000001 -0.044828 0.003354 -0.000060 0.000005 0.000004 31 C -0.000030 0.266819 0.000132 0.003179 -0.001357 0.000078 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005609 -0.049403 33 H -0.000000 0.006707 -0.000000 -0.000002 -0.046424 0.003412 34 H 0.001020 0.000002 0.000000 0.284291 -0.000248 0.000766 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19 C -0.000000 -0.000000 0.900700 0.000000 -0.000000 0.000000 20 C -0.000000 -0.063698 0.000015 -0.000000 -0.000000 0.000032 21 C -0.000000 0.005088 -0.000094 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000126 0.000012 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000014 -0.100084 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000693 0.000020 0.000000 0.000000 -0.000000 25 C 0.000000 -0.007611 -0.000094 0.000000 0.000000 -0.000005 26 C -0.000787 0.000093 0.000000 0.000322 0.003564 -0.073578 27 C -0.000116 0.000000 -0.000000 0.000384 0.000097 0.003101 28 C 0.000016 0.000000 0.000000 -0.000004 0.000038 -0.000019 29 C 0.000004 0.000000 0.000000 -0.000004 -0.000150 0.000006 30 C -0.000054 -0.000000 0.000000 -0.000008 0.000333 -0.000158 31 C -0.000229 0.000001 0.000000 0.000022 0.003458 -0.002668 32 H -0.042738 0.000000 -0.000000 0.403230 0.006258 -0.000164 33 H -0.027422 0.000000 0.000000 0.005335 0.384193 0.002033 34 H 0.000001 0.049137 0.000000 0.000003 0.000013 -0.003928 35 H -0.000000 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-0.050224 13 C 0.217956 14 C -0.143941 15 C -0.318821 16 C 0.063121 17 C -0.363787 18 C 0.263459 19 C 0.256301 20 C 0.068490 21 C -0.129905 22 C -0.090363 23 C 0.047788 24 C -0.084983 25 C -0.121213 26 C -0.013005 27 C -0.152259 28 C 0.346987 29 C -0.152865 30 C -0.149438 31 C 0.312681 32 H 0.138332 33 H 0.158332 34 H 0.342289 35 H 0.144336 36 H 0.180954 37 H 0.131475 38 H 0.146912 39 H 0.147450 40 H 0.142533 41 H 0.155231 42 H 0.144588 43 H 0.146455 44 H 0.153681 45 H 0.159568 46 H 0.134816 47 H 0.130458 48 H 0.133950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322816 2 F -0.310461 3 F -0.306703 4 O -0.237858 5 N -0.297700 6 N -0.282802 7 N -0.507091 8 N -0.519377 9 N -0.506520 10 C 0.343928 11 C 0.443383 12 C 0.263024 13 C 0.217956 14 C 0.000395 15 C 0.080403 16 C 0.063121 17 C -0.182833 18 C 0.263459 19 C 0.256301 20 C 0.068490 21 C 0.001570 22 C 0.056549 23 C 0.047788 24 C 0.062466 25 C 0.021321 26 C -0.013005 27 C 0.002972 28 C 0.346987 29 C -0.008277 30 C -0.002983 31 C 0.312681 Electronic spatial extent (au): = 100068.6828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1994 Y= 0.4340 Z= -1.9403 Tot= 10.3914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.3510 YY= -201.4131 ZZ= -218.0333 XY= -82.4593 XZ= -78.1025 YZ= 5.1129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9148 YY= 2.8527 ZZ= -13.7675 XY= -82.4593 XZ= -78.1025 YZ= 5.1129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.3685 YYY= -5214.5588 ZZZ= -3733.1898 XYY= -860.2982 XXY= -1599.5575 XXZ= -1160.5677 XZZ= -882.9846 YZZ= -1417.4279 YYZ= -1084.1418 XYZ= -480.7783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3566.5231 YYYY= -96282.9555 ZZZZ= -56836.6788 XXXY= -1792.6158 XXXZ= -2327.6406 YYYX= -10169.7258 YYYZ= -25848.1166 ZZZX= -10945.3557 ZZZY= -22276.9075 XXYY= -15241.7845 XXZZ= -10299.8236 YYZZ= -20389.4142 XXYZ= -8017.4102 YYXZ= -4260.7053 ZZXY= -4699.9300 N-N= 3.134205945092D+03 E-N=-1.047194939655D+04 KE= 1.783960150855D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C22H17F2N5O 1S1\JACOL\07-Mar-2024\0\\# PW6B95D3/6-31G(d,p) nmr=giao nosymm scrf(cp cm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.901339,8.099884,6. 702104\F,0,-1.709385,11.024725,3.033159\F,0,2.316076,9.186785,-0.07998 3\O,0,1.179743,8.318096,4.482436\N,0,1.080694,11.283638,4.98421\N,0,2. 361022,11.070277,5.349767\N,0,2.16983,13.016233,4.216799\N,0,-0.477954 ,7.325368,6.511303\N,0,3.571138,4.01125,12.03358\C,0,2.970042,12.13627 8,4.868222\C,0,0.988166,12.440476,4.307616\C,0,0.046246,10.312499,5.23 8147\C,0,0.063992,9.133632,4.235434\C,0,-1.255433,8.315252,4.392887\C, 0,-1.255298,7.085032,3.484858\C,0,-1.424475,7.891941,5.821396\C,0,-2.1 69771,7.374189,8.069802\C,0,-0.875839,7.028309,7.794876\C,0,2.817516,4 .523188,11.316896\C,0,0.070066,6.386974,8.713324\C,0,-0.202944,6.28541 2,10.08126\C,0,0.691554,5.673615,10.937467\C,0,1.888495,5.153198,10.43 5185\C,0,2.17472,5.253123,9.071219\C,0,1.270516,5.864628,8.222973\C,0, 0.188455,9.632096,2.808213\C,0,1.219099,9.18065,1.99041\C,0,1.312099,9 .63837,0.689199\C,0,0.41259,10.53931,0.150873\C,0,-0.617437,11.000276, 0.958834\C,0,-0.707426,10.540666,2.257228\H,0,4.02877,12.286964,4.9984 57\H,0,0.053836,12.812384,3.921281\H,0,1.008407,7.866728,5.325733\H,0, -2.084543,8.968622,4.122031\H,0,-2.727035,7.230089,8.979001\H,0,-1.115 678,6.699272,10.485781\H,0,0.474599,5.601459,11.99318\H,0,3.099597,4.8 50536,8.68452\H,0,1.485406,5.937031,7.167358\H,0,1.940679,8.479228,2.3 77268\H,0,0.521439,10.87222,-0.870352\H,0,-1.34586,11.710537,0.596855\ H,0,-0.908416,10.830189,5.20383\H,0,0.19551,9.918157,6.240521\H,0,-0.4 0149,6.452381,3.719491\H,0,-2.16806,6.508974,3.625468\H,0,-1.191277,7. 382871,2.439843\\Version=ES64L-G16RevA.03\HF=-1797.5550888\RMSD=3.463e -09\Dipole=-4.0127637,0.1707508,-0.7633674\Quadrupole=8.1148857,2.1209 182,-10.235804,-61.30646,-58.0672813,3.8013199\PG=C01 [X(C22H17F2N5O1S 1)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 39 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 12.0 seconds. File lengths (MBytes): RWF= 290 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 04:04:57 2024.