Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74112.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= 74114. 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=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=-13/1,2,3,8; 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 -2.96337 7.97469 6.69076 F -2.00571 10.80989 2.80068 F 2.37688 9.37634 -0.04521 O 1.0822 8.42916 4.46825 N 1.11373 11.19746 5.09442 N 2.11073 10.92571 5.96058 N 2.70968 12.60056 4.5643 N -0.48749 7.38143 6.48983 N 3.76203 4.21416 11.97621 C 3.04127 11.79181 5.60253 C 1.48847 12.19283 4.27074 C -0.11122 10.4334 5.11189 C -0.05603 9.19383 4.17889 C -1.35109 8.33912 4.37556 C -1.35964 7.11414 3.45409 C -1.47287 7.89206 5.80548 C -2.18315 7.27834 8.04818 C -0.86334 7.03394 7.76863 C 2.97914 4.69537 11.26464 C 0.1241 6.44111 8.68037 C -0.1142 6.36608 10.06006 C 0.81595 5.79252 10.91035 C 2.01521 5.28609 10.39044 C 2.26874 5.36333 9.01499 C 1.32905 5.93622 8.17305 C 0.06308 9.6489 2.72976 C 1.17977 9.29735 1.97119 C 1.29097 9.73039 0.65912 C 0.32297 10.5139 0.05113 C -0.79576 10.87192 0.79577 C -0.90482 10.43843 2.10654 H 3.99224 11.84499 6.11538 H 0.84776 12.58538 3.49332 H 0.9135 7.99472 5.3262 H -2.2119 8.97072 4.13845 H -2.7332 7.07068 8.95478 H -1.02761 6.77496 10.47959 H 0.62485 5.74123 11.9768 H 3.19746 4.97207 8.61363 H 1.52023 5.99035 7.10718 H 1.95627 8.68722 2.41542 H 0.44478 10.83387 -0.97753 H -1.58566 11.48275 0.37273 H -0.93944 11.08631 4.831 H -0.25753 10.10859 6.14363 H -0.47512 6.49951 3.63629 H -2.25085 6.50758 3.63441 H -1.36042 7.42157 2.40548 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690764 2 9 0 -2.005713 10.809890 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110729 10.925705 5.960575 7 7 0 2.709679 12.600562 4.564301 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041274 11.791812 5.602526 11 6 0 1.488467 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114142 3.454093 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979138 4.695369 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792521 10.910347 23 6 0 2.015210 5.286090 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513900 0.051131 30 6 0 -0.795761 10.871923 0.795766 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992244 11.844987 6.115378 33 1 0 0.847755 12.585377 3.493319 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070677 8.954776 37 1 0 -1.027609 6.774962 10.479588 38 1 0 0.624854 5.741225 11.976799 39 1 0 3.197457 4.972071 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687224 2.415417 42 1 0 0.444781 10.833868 -0.977528 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939443 11.086313 4.830998 45 1 0 -0.257528 10.108593 6.143625 46 1 0 -0.475118 6.499511 3.636291 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891315 5.597122 2.838416 0.000000 6 N 5.915079 5.190706 6.208122 3.085070 1.348369 7 N 7.622600 5.343386 5.635062 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343900 12.687026 13.156026 9.017598 10.155738 10 C 7.197947 5.855474 6.178415 4.053640 2.080111 11 C 6.593036 4.035205 5.229653 3.790687 1.345227 12 C 4.083236 3.012066 5.822690 2.419818 1.443817 13 C 4.030937 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713546 6.327681 9.523568 4.980242 5.912159 18 C 2.541053 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155800 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944969 11.632042 6.965874 7.945259 23 C 6.760363 10.211986 11.214443 6.769180 7.987799 24 C 6.292556 9.303417 9.909747 5.610708 7.123346 25 C 4.977692 7.983457 8.970623 4.472272 6.099591 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417901 3.622586 2.346308 2.645483 3.656410 28 C 7.587000 4.076727 1.341878 4.030659 4.674993 29 C 7.831498 3.615303 2.349866 4.943025 5.150464 30 C 6.916899 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682804 3.684840 32 H 7.980655 6.930665 6.830550 4.780091 3.122100 33 H 6.782828 3.431381 5.015706 4.275466 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217361 35 H 2.840966 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420602 8.729428 11.363494 6.582088 7.289988 38 H 6.768007 10.807976 12.681177 7.988273 8.796405 39 H 7.118213 9.743891 9.749168 5.797406 7.448644 40 H 4.920741 7.362480 7.959608 3.619889 5.597363 41 H 6.556614 4.511259 2.589683 2.246042 3.766726 42 H 8.865275 4.503374 2.593573 5.987103 6.119493 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309875 6.139982 3.358439 2.072981 45 H 3.489196 3.837086 6.765939 2.724384 2.041280 46 H 4.206825 4.649767 5.473888 2.615518 5.169268 47 H 3.464303 4.389198 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416296 0.000000 9 N 9.162935 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927942 0.000000 11 C 2.201904 1.320523 5.654942 11.322654 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404939 2.968399 10.008631 4.285967 14 C 4.602919 5.889424 2.476518 10.046346 5.720084 15 C 5.731834 6.920457 3.169829 10.357014 6.772326 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324425 18 C 5.221108 7.349929 1.377439 6.859216 6.524979 19 C 8.228264 10.366254 6.483146 1.162238 9.078706 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522750 8.777610 3.730526 4.829849 7.698389 22 C 7.247502 9.497786 4.874886 3.508082 8.313635 23 C 7.172037 9.376979 5.086128 2.591338 8.142566 24 C 6.347788 8.507676 4.248050 3.509883 7.318952 25 C 5.513709 7.703415 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496017 5.049858 6.532815 12.830092 5.634740 29 C 6.187664 5.515364 7.205976 13.918376 6.311911 30 C 5.926705 5.429379 6.685878 13.787727 6.218840 31 C 4.917776 4.876472 5.360282 12.567064 5.442901 32 H 2.099796 2.149815 6.334944 9.624540 1.081753 33 H 3.230629 2.148021 6.151668 12.269049 3.144841 34 H 3.229006 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712113 8.177485 37 H 6.891974 9.104700 4.071570 5.633663 8.093845 38 H 8.079703 10.312232 5.833898 3.489092 9.114826 39 H 6.607981 8.650366 4.888180 3.492866 7.456539 40 H 5.101087 7.181635 2.519351 5.646939 6.183404 41 H 4.195569 4.527642 4.927261 10.708768 4.579668 42 H 7.135901 6.242022 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446189 14.699344 6.989620 44 H 3.256576 3.959819 4.084379 10.971975 4.115713 45 H 2.511936 4.184315 2.758651 9.215211 3.742741 46 H 5.628507 6.944563 2.986744 9.629662 6.651281 47 H 6.629795 7.911758 3.467921 10.535649 7.733246 48 H 6.080013 6.931679 4.176794 11.319268 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552439 0.000000 14 C 4.788021 2.542724 1.564092 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519491 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925032 8.915562 9.256355 20 C 7.374863 5.359821 5.279503 4.930517 5.474339 21 C 8.368745 6.405267 6.525926 6.142996 6.763843 22 C 9.246659 7.484612 7.592214 7.340620 7.878806 23 C 9.242910 7.673302 7.625210 7.538689 7.927443 24 C 8.352177 6.826708 6.592807 6.594151 6.866882 25 C 7.375542 5.627577 5.337014 5.232399 5.557436 26 C 3.298164 2.514033 1.523566 2.534569 2.995632 27 C 3.710393 3.580683 2.532167 3.620004 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350246 5.121796 5.096046 30 C 4.363246 4.392023 3.848214 4.420223 4.637411 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366781 2.653891 1.922022 2.480057 3.073656 35 H 4.908385 2.738590 2.167765 1.093678 2.154428 36 H 8.123989 5.740243 5.872317 4.948580 5.669751 37 H 8.615904 6.560186 6.818625 6.309551 7.041510 38 H 10.087243 8.347766 8.555198 8.272381 8.857744 39 H 8.597717 7.282552 6.933632 7.070184 7.209464 40 H 6.820350 5.136481 4.617543 4.606835 4.785560 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520900 6.127854 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697424 5.095098 5.350758 44 H 2.726358 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608066 5.696985 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402133 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203985 4.267896 1.429100 2.799062 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484976 3.717586 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869612 7.232942 6.550393 10.525408 7.367877 28 C 6.123987 8.525268 7.902972 11.860791 8.747644 29 C 6.573553 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919938 7.032503 8.868953 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490156 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582034 2.162194 38 H 6.863801 5.067704 4.646990 2.672759 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638114 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137870 5.005716 9.878825 6.125898 45 H 2.550381 3.917353 3.530033 8.124272 4.475611 46 H 2.764065 4.794655 4.184801 8.566126 5.079879 47 H 2.689893 4.481073 4.392491 9.426410 5.577314 48 H 3.434239 5.704168 5.400072 10.234684 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410462 1.385674 0.000000 26 C 8.033781 9.075265 9.029450 7.920551 6.709398 27 C 8.700379 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991818 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519751 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126898 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902013 8.349427 8.074898 7.306850 6.800007 33 H 9.095446 10.057644 10.110038 9.201412 8.145107 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800736 8.070155 8.398356 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085131 2.132943 3.388722 3.873457 3.402563 38 H 2.147211 1.084651 2.157953 3.408442 3.873296 39 H 3.873305 3.408762 2.157174 1.084754 2.148173 40 H 3.395886 3.872885 3.394234 2.143169 1.084233 41 H 8.253191 9.046739 8.670193 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053954 12.214244 12.317444 11.269087 10.005221 44 H 7.092584 8.250098 8.560374 7.781436 6.545134 45 H 5.418988 6.519392 6.815963 6.094610 4.903515 46 H 6.435287 7.421494 7.300185 6.144110 4.914722 47 H 6.773055 7.928162 8.083021 7.119452 5.808728 48 H 7.826868 8.928787 8.928320 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786326 2.382478 1.390763 0.000000 31 C 1.395914 2.380307 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211827 7.222888 33 H 3.133943 3.638436 4.047230 4.051552 3.593586 34 H 3.193906 3.608861 4.993664 5.875490 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309027 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517379 38 H 10.054511 10.633260 12.018608 12.848779 12.383768 39 H 8.143518 8.179308 9.463108 10.596737 10.577002 40 H 5.888126 6.118052 7.457738 8.466624 8.308277 41 H 2.146579 1.082843 2.148347 3.405035 3.869090 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164483 1.084441 44 H 2.736126 3.983710 4.921159 4.976794 4.043477 45 H 3.459560 4.486999 5.711449 6.133493 5.428809 46 H 3.321164 3.652279 4.735098 5.441106 5.223924 47 H 4.005068 4.724221 5.637666 5.959449 5.405800 48 H 2.663181 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847486 8.722834 8.547671 5.226739 5.203740 37 H 9.140238 8.363636 9.278247 5.640308 6.814245 38 H 11.037462 9.107770 10.902364 7.027942 8.939604 39 H 9.436726 7.355943 9.471064 5.015975 8.079450 40 H 7.118466 6.432050 7.550268 2.749086 5.623586 41 H 3.368668 5.273174 4.193600 3.168536 4.519166 42 H 3.389583 7.994759 4.818573 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688988 3.638211 2.564082 45 H 4.101928 4.590907 3.792128 2.551068 3.022427 46 H 4.247331 7.394411 6.229623 2.649471 3.061933 47 H 4.426933 8.580167 6.823550 3.884172 2.514480 48 H 3.065671 7.872801 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457822 0.000000 39 H 6.300258 4.958167 4.303583 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093147 7.332168 5.429169 42 H 11.086561 12.243699 13.920561 11.572731 9.485711 43 H 9.717752 11.163477 13.134148 11.540342 9.228530 44 H 6.028967 7.106482 9.059772 8.294948 6.099163 45 H 4.822910 5.523287 7.340192 6.664959 4.587892 46 H 5.806157 6.871087 8.446834 6.371400 4.035804 47 H 5.371779 6.958751 8.857333 7.538856 5.152537 48 H 6.700821 8.106798 9.918424 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290077 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562974 7.192363 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762528 4.399948 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775747 0.000000 48 H 1.774505 1.771589 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): 0.2307192 0.0724261 0.0656039 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 3122.9916923014 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= 3.76D-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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3062 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2662 128. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 0.13473166D+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= 1.23D+03 7.35D+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 5.62D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.75D-02 2.33D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.86D-05 1.53D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.69D-07 1.19D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.46D-09 6.74D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.17D-11 7.73D-07. 2 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 7.26D-14 7.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-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 = 271.1239 Anisotropy = 146.0328 XX= 181.6060 YX= 90.7571 ZX= -137.2749 XY= 39.1050 YY= 333.4040 ZY= 51.4197 XZ= -83.8585 YZ= 40.7516 ZZ= 298.3618 Eigenvalues: 89.1291 355.7635 368.4792 2 F Isotropic = 314.9371 Anisotropy = 134.0101 XX= 316.0840 YX= 53.3351 ZX= 1.0817 XY= 40.3609 YY= 359.8031 ZY= 52.3401 XZ= 8.8289 YZ= 45.2722 ZZ= 268.9242 Eigenvalues: 244.1744 296.3597 404.2771 3 F Isotropic = 308.4758 Anisotropy = 116.3459 XX= 318.0590 YX= 42.8865 ZX= -11.3052 XY= 43.3688 YY= 341.3660 ZY= 52.5235 XZ= -10.5392 YZ= 51.8410 ZZ= 266.0024 Eigenvalues: 228.7188 310.6688 386.0397 4 O Isotropic = 295.4662 Anisotropy = 89.0019 XX= 259.2708 YX= 15.5219 ZX= -18.0255 XY= -3.1215 YY= 290.3106 ZY= -28.8794 XZ= -0.7532 YZ= -36.0345 ZZ= 336.8173 Eigenvalues: 257.8675 273.7304 354.8008 5 N Isotropic = 51.0725 Anisotropy = 138.0240 XX= -21.6518 YX= -67.2866 ZX= -27.6615 XY= -60.0334 YY= 77.0494 ZY= 32.7246 XZ= -32.8443 YZ= 25.0282 ZZ= 97.8198 Eigenvalues: -54.3151 64.4440 143.0885 6 N Isotropic = -31.2528 Anisotropy = 296.4292 XX= -129.4161 YX= -54.9583 ZX= -115.8587 XY= -47.7389 YY= 44.3402 ZY= 98.2784 XZ= -139.8346 YZ= 90.1389 ZZ= -8.6826 Eigenvalues: -210.6635 -49.4617 166.3666 7 N Isotropic = 12.1174 Anisotropy = 336.6429 XX= -62.8038 YX= -49.4699 ZX= -123.7834 XY= -64.5324 YY= 70.4932 ZY= 133.2846 XZ= -105.4838 YZ= 142.1222 ZZ= 28.6629 Eigenvalues: -147.2499 -52.9439 236.5460 8 N Isotropic = -29.9441 Anisotropy = 373.0079 XX= -40.3783 YX= 75.1700 ZX= -19.6643 XY= 83.8854 YY= 132.9451 ZY= 181.5583 XZ= 9.2132 YZ= 135.4137 ZZ= -182.3991 Eigenvalues: -254.4480 -54.1121 218.7279 9 N Isotropic = -4.2321 Anisotropy = 372.0798 XX= 43.2529 YX= -110.2925 ZX= 146.8961 XY= -108.7088 YY= -74.7070 ZY= -94.1482 XZ= 146.9765 YZ= -94.0164 ZZ= 18.7578 Eigenvalues: -140.8840 -115.6335 243.8211 10 C Isotropic = 51.2160 Anisotropy = 106.5719 XX= 10.6121 YX= -10.2383 ZX= -54.2993 XY= -13.0163 YY= 86.5626 ZY= 30.2695 XZ= -51.1806 YZ= 33.8436 ZZ= 56.4732 Eigenvalues: -24.5735 55.9575 122.2639 11 C Isotropic = 57.9509 Anisotropy = 106.3667 XX= 55.0323 YX= 1.4974 ZX= -40.8075 XY= -9.9791 YY= 70.3469 ZY= 57.0124 XZ= -38.2204 YZ= 55.9562 ZZ= 48.4736 Eigenvalues: -11.0385 56.0292 128.8621 12 C Isotropic = 140.4469 Anisotropy = 34.1415 XX= 146.3453 YX= 15.3243 ZX= -5.5456 XY= 17.4844 YY= 146.0401 ZY= 6.9922 XZ= 0.1294 YZ= 11.0657 ZZ= 128.9552 Eigenvalues: 120.7911 137.3416 163.2079 13 C Isotropic = 117.6390 Anisotropy = 21.3017 XX= 124.1282 YX= -5.5789 ZX= 10.1048 XY= -1.7051 YY= 121.5023 ZY= -4.4528 XZ= 11.9889 YZ= -2.4603 ZZ= 107.2864 Eigenvalues: 101.7012 119.3757 131.8401 14 C Isotropic = 152.9393 Anisotropy = 20.8730 XX= 146.2558 YX= 11.9427 ZX= -0.3089 XY= 11.5469 YY= 154.8842 ZY= -5.5347 XZ= -10.5604 YZ= -1.0485 ZZ= 157.6780 Eigenvalues: 137.7030 154.2604 166.8546 15 C Isotropic = 176.7313 Anisotropy = 26.1625 XX= 165.2170 YX= -1.0765 ZX= -1.6579 XY= 3.9901 YY= 178.4891 ZY= 14.0433 XZ= -2.2173 YZ= 7.8723 ZZ= 186.4878 Eigenvalues: 164.3746 171.6463 194.1730 16 C Isotropic = 21.9059 Anisotropy = 127.7050 XX= -2.0598 YX= 33.0611 ZX= -5.0539 XY= 12.7276 YY= 85.0335 ZY= 46.4488 XZ= 25.6272 YZ= 41.3610 ZZ= -17.2560 Eigenvalues: -33.6230 -7.7018 107.0425 17 C Isotropic = 78.6501 Anisotropy = 114.2608 XX= 67.5631 YX= 8.5060 ZX= 32.2624 XY= 10.0967 YY= 141.3304 ZY= 29.1264 XZ= 21.6854 YZ= 42.4049 ZZ= 27.0568 Eigenvalues: 7.4234 73.7030 154.8240 18 C Isotropic = 48.4608 Anisotropy = 87.3765 XX= 53.0821 YX= 6.7906 ZX= 17.3519 XY= 11.8050 YY= 87.9186 ZY= 43.0078 XZ= -8.9231 YZ= 39.2557 ZZ= 4.3816 Eigenvalues: -12.4732 51.1437 106.7117 19 C Isotropic = 81.3568 Anisotropy = 311.4607 XX= 120.0390 YX= -90.3192 ZX= 124.4796 XY= -90.2204 YY= 25.4564 ZY= -79.2057 XZ= 124.7041 YZ= -78.9925 ZZ= 98.5749 Eigenvalues: -29.6272 -15.2998 288.9972 20 C Isotropic = 62.6160 Anisotropy = 172.4721 XX= 36.1715 YX= 69.3872 ZX= -20.2984 XY= 77.7253 YY= 137.2253 ZY= 25.3743 XZ= -14.9661 YZ= 29.8683 ZZ= 14.4511 Eigenvalues: -24.2289 34.4795 177.5974 21 C Isotropic = 74.0103 Anisotropy = 162.9432 XX= 31.4811 YX= 72.7032 ZX= 27.6023 XY= 69.1249 YY= 148.7609 ZY= -11.5859 XZ= 33.8169 YZ= 0.8890 ZZ= 41.7888 Eigenvalues: -17.2857 56.6775 182.6391 22 C Isotropic = 65.9166 Anisotropy = 174.6727 XX= 69.4985 YX= 53.0782 ZX= 14.6310 XY= 51.8633 YY= 154.3661 ZY= 20.0986 XZ= 27.0199 YZ= 14.8649 ZZ= -26.1150 Eigenvalues: -30.7172 46.1018 182.3650 23 C Isotropic = 87.1682 Anisotropy = 132.7205 XX= 62.9175 YX= 58.5999 ZX= -30.1406 XY= 58.8660 YY= 142.4124 ZY= 34.2907 XZ= -31.4587 YZ= 32.0240 ZZ= 56.1748 Eigenvalues: -0.9618 86.8179 175.6485 24 C Isotropic = 65.3156 Anisotropy = 175.6273 XX= 14.2675 YX= 75.9907 ZX= 37.9508 XY= 77.8408 YY= 144.6661 ZY= 0.6895 XZ= 25.5837 YZ= 7.9345 ZZ= 37.0133 Eigenvalues: -32.1351 45.6815 182.4005 25 C Isotropic = 72.2860 Anisotropy = 167.6854 XX= 71.1836 YX= 51.3480 ZX= 21.3730 XY= 56.0387 YY= 155.8187 ZY= 9.9445 XZ= 24.3026 YZ= 13.7527 ZZ= -10.1442 Eigenvalues: -16.1509 48.9326 184.0763 26 C Isotropic = 68.1013 Anisotropy = 146.0936 XX= 58.7214 YX= 48.9039 ZX= 27.7080 XY= 52.8048 YY= 122.6929 ZY= 36.7957 XZ= 15.8722 YZ= 43.7897 ZZ= 22.8896 Eigenvalues: 8.1701 30.6367 165.4970 27 C Isotropic = 81.0980 Anisotropy = 150.8509 XX= 52.0235 YX= 73.3444 ZX= -0.8639 XY= 71.4783 YY= 124.5375 ZY= 43.8797 XZ= 9.0105 YZ= 39.0964 ZZ= 66.7330 Eigenvalues: 1.3991 60.2296 181.6653 28 C Isotropic = 41.3687 Anisotropy = 92.0062 XX= 7.4376 YX= 37.6820 ZX= 43.1187 XY= 36.1995 YY= 81.5737 ZY= 1.3838 XZ= 47.9411 YZ= -1.3551 ZZ= 35.0948 Eigenvalues: -34.2383 55.6382 102.7062 29 C Isotropic = 82.4887 Anisotropy = 142.5392 XX= 85.4520 YX= 41.9303 ZX= 27.7758 XY= 44.4751 YY= 136.0826 ZY= 42.3426 XZ= 22.8776 YZ= 44.5185 ZZ= 25.9315 Eigenvalues: 9.2549 60.6964 177.5149 30 C Isotropic = 81.9287 Anisotropy = 140.9127 XX= 56.9776 YX= 67.7579 ZX= 0.2714 XY= 67.6926 YY= 121.7133 ZY= 40.9311 XZ= 3.8418 YZ= 39.0428 ZZ= 67.0950 Eigenvalues: 6.9613 62.9542 175.8704 31 C Isotropic = 46.1131 Anisotropy = 79.8439 XX= 10.9355 YX= 37.0529 ZX= 35.4000 XY= 35.4010 YY= 80.5161 ZY= -3.4299 XZ= 42.2955 YZ= -4.6694 ZZ= 46.8876 Eigenvalues: -24.3619 63.3588 99.3423 32 H Isotropic = 23.8998 Anisotropy = 4.4742 XX= 24.9741 YX= 2.2253 ZX= 1.1995 XY= 2.7191 YY= 23.6590 ZY= -1.4574 XZ= 1.4372 YZ= -1.4609 ZZ= 23.0662 Eigenvalues: 20.3446 24.4722 26.8826 33 H Isotropic = 24.3892 Anisotropy = 7.7350 XX= 22.0442 YX= 3.0982 ZX= 2.3183 XY= 3.3666 YY= 28.1511 ZY= 0.0681 XZ= 0.1640 YZ= -0.9217 ZZ= 22.9723 Eigenvalues: 20.0623 23.5595 29.5458 34 H Isotropic = 25.6049 Anisotropy = 26.9292 XX= 22.5240 YX= -1.6623 ZX= -3.4317 XY= -0.1406 YY= 20.0537 ZY= -16.1116 XZ= -1.3376 YZ= -13.2388 ZZ= 34.2368 Eigenvalues: 10.5013 22.7556 43.5577 35 H Isotropic = 27.5120 Anisotropy = 6.0955 XX= 29.5758 YX= -2.4182 ZX= -1.6946 XY= -2.2780 YY= 26.5610 ZY= -5.0115 XZ= -0.0360 YZ= -3.6056 ZZ= 26.3991 Eigenvalues: 21.5251 29.4352 31.5757 36 H Isotropic = 23.7614 Anisotropy = 5.9859 XX= 25.3644 YX= -1.7356 ZX= -0.1830 XY= -0.2985 YY= 19.6276 ZY= -2.9640 XZ= 1.3889 YZ= -2.8646 ZZ= 26.2923 Eigenvalues: 18.4527 25.0796 27.7521 37 H Isotropic = 23.4245 Anisotropy = 9.0199 XX= 23.4554 YX= -2.3617 ZX= 2.3951 XY= -2.3622 YY= 18.8645 ZY= -1.0493 XZ= 1.6458 YZ= -2.9160 ZZ= 27.9535 Eigenvalues: 17.7485 23.0872 29.4378 38 H Isotropic = 23.5696 Anisotropy = 5.9115 XX= 25.9828 YX= -2.9786 ZX= -0.2819 XY= -3.1129 YY= 21.1266 ZY= -0.8328 XZ= 0.4204 YZ= -1.0998 ZZ= 23.5993 Eigenvalues: 19.4866 23.7116 27.5106 39 H Isotropic = 23.5003 Anisotropy = 6.9407 XX= 22.6748 YX= -1.9222 ZX= 1.3117 XY= -1.7204 YY= 20.6839 ZY= -2.3106 XZ= 0.6199 YZ= -1.7622 ZZ= 27.1423 Eigenvalues: 19.3763 22.9972 28.1275 40 H Isotropic = 23.0039 Anisotropy = 9.9198 XX= 24.6413 YX= -4.4063 ZX= 1.5228 XY= -5.5104 YY= 20.6691 ZY= -3.8877 XZ= 1.1261 YZ= -2.9156 ZZ= 23.7013 Eigenvalues: 16.6283 22.7664 29.6171 41 H Isotropic = 24.0985 Anisotropy = 11.3916 XX= 22.8909 YX= -1.5121 ZX= -4.8657 XY= -0.6024 YY= 20.0506 ZY= -1.0445 XZ= -4.1882 YZ= -0.7419 ZZ= 29.3541 Eigenvalues: 18.9283 21.6744 31.6929 42 H Isotropic = 24.2745 Anisotropy = 3.3637 XX= 24.9791 YX= -2.5112 ZX= -0.5779 XY= -2.2723 YY= 22.1387 ZY= -1.5217 XZ= -0.5854 YZ= -1.5354 ZZ= 25.7057 Eigenvalues: 20.2937 26.0128 26.5170 43 H Isotropic = 24.1702 Anisotropy = 5.6087 XX= 23.7127 YX= -1.5801 ZX= -1.0643 XY= -1.4625 YY= 21.7051 ZY= -2.1856 XZ= -0.7373 YZ= -2.2213 ZZ= 27.0927 Eigenvalues: 20.0850 24.5163 27.9093 44 H Isotropic = 26.8946 Anisotropy = 5.1703 XX= 28.1662 YX= -1.3159 ZX= 2.2512 XY= -2.6691 YY= 27.9659 ZY= -0.5277 XZ= 0.0549 YZ= -0.7365 ZZ= 24.5517 Eigenvalues: 24.2143 26.1280 30.3415 45 H Isotropic = 27.6322 Anisotropy = 8.2829 XX= 26.1358 YX= 5.0021 ZX= -2.6908 XY= 3.9401 YY= 28.0119 ZY= -2.8771 XZ= -0.7598 YZ= -0.9686 ZZ= 28.7490 Eigenvalues: 22.5024 27.2400 33.1541 46 H Isotropic = 29.8684 Anisotropy = 6.9239 XX= 29.7661 YX= -2.0607 ZX= 0.6927 XY= -3.4193 YY= 32.7309 ZY= 1.4037 XZ= 0.2775 YZ= 1.3402 ZZ= 27.1081 Eigenvalues: 26.3127 28.8080 34.4843 47 H Isotropic = 30.5778 Anisotropy = 9.8765 XX= 31.4768 YX= 4.8229 ZX= -0.0691 XY= 6.2359 YY= 31.3925 ZY= 2.2412 XZ= 0.0632 YZ= 1.3708 ZZ= 28.8640 Eigenvalues: 25.4080 29.1632 37.1621 48 H Isotropic = 30.6999 Anisotropy = 7.6998 XX= 26.3003 YX= 3.3301 ZX= 0.0693 XY= 3.3447 YY= 30.0271 ZY= -0.6651 XZ= 1.4421 YZ= 0.0065 ZZ= 35.7722 Eigenvalues: 24.2831 31.9835 35.8330 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 -- -89.09548 -24.81426 -24.80011 -19.22959 -14.49350 Alpha occ. eigenvalues -- -14.42902 -14.42355 -14.40797 -14.39252 -10.33449 Alpha occ. eigenvalues -- -10.32949 -10.32848 -10.32625 -10.30068 -10.29897 Alpha occ. eigenvalues -- -10.29168 -10.28820 -10.28765 -10.28739 -10.27954 Alpha occ. eigenvalues -- -10.27911 -10.27405 -10.27157 -10.26994 -10.26911 Alpha occ. eigenvalues -- -10.26354 -10.26183 -10.26034 -10.25922 -10.25517 Alpha occ. eigenvalues -- -10.23519 -8.06411 -6.00107 -5.99741 -5.99479 Alpha occ. eigenvalues -- -1.27053 -1.26014 -1.11620 -1.07181 -1.02152 Alpha occ. eigenvalues -- -0.94205 -0.93575 -0.91144 -0.90908 -0.87347 Alpha occ. eigenvalues -- -0.85707 -0.84676 -0.83007 -0.80600 -0.79566 Alpha occ. 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3.06310 Alpha virt. eigenvalues -- 3.07175 3.07960 3.09336 3.10083 3.14222 Alpha virt. eigenvalues -- 3.15808 3.18775 3.19450 3.20521 3.22834 Alpha virt. eigenvalues -- 3.24537 3.26639 3.28037 3.30907 3.34764 Alpha virt. eigenvalues -- 3.37519 3.38030 3.39918 3.41104 3.47265 Alpha virt. eigenvalues -- 3.48641 3.49575 3.50262 3.51267 3.52946 Alpha virt. eigenvalues -- 3.53988 3.59102 3.60775 3.79283 3.80765 Alpha virt. eigenvalues -- 3.85261 3.97534 4.05360 4.07747 4.08329 Alpha virt. eigenvalues -- 4.11497 4.13027 4.14845 4.17040 4.17213 Alpha virt. eigenvalues -- 4.20398 4.24608 4.26951 4.28814 4.32784 Alpha virt. eigenvalues -- 4.35690 4.40288 4.42293 4.44323 4.45857 Alpha virt. eigenvalues -- 4.47427 4.49253 4.54764 4.65591 4.66429 Alpha virt. eigenvalues -- 4.70351 4.77591 4.88526 4.92838 5.33287 Alpha virt. eigenvalues -- 5.79712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274480 -0.000063 0.000000 -0.000451 -0.000013 -0.000003 2 F -0.000063 9.100840 0.000000 0.000018 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C -0.110550 13 C 0.238629 14 C -0.177752 15 C -0.378369 16 C 0.059336 17 C -0.400455 18 C 0.271915 19 C 0.277241 20 C 0.055802 21 C -0.153558 22 C -0.114233 23 C 0.034305 24 C -0.110050 25 C -0.142074 26 C -0.052341 27 C -0.182904 28 C 0.357628 29 C -0.187189 30 C -0.183827 31 C 0.332104 32 H 0.161105 33 H 0.182217 34 H 0.355315 35 H 0.169841 36 H 0.205620 37 H 0.159170 38 H 0.174320 39 H 0.174875 40 H 0.169594 41 H 0.181162 42 H 0.170967 43 H 0.172561 44 H 0.178011 45 H 0.182666 46 H 0.156630 47 H 0.150214 48 H 0.154187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343344 2 F -0.300888 3 F -0.301120 4 O -0.234334 5 N -0.291421 6 N -0.284803 7 N -0.514417 8 N -0.532167 9 N -0.519759 10 C 0.345344 11 C 0.456748 12 C 0.250128 13 C 0.238629 14 C -0.007912 15 C 0.082661 16 C 0.059336 17 C -0.194834 18 C 0.271915 19 C 0.277241 20 C 0.055802 21 C 0.005611 22 C 0.060087 23 C 0.034305 24 C 0.064825 25 C 0.027520 26 C -0.052341 27 C -0.001742 28 C 0.357628 29 C -0.016222 30 C -0.011266 31 C 0.332104 Electronic spatial extent (au): = 99905.0026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5729 Y= 0.5536 Z= -2.9288 Tot= 10.9850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.5580 YY= -195.0745 ZZ= -225.9071 XY= -86.8343 XZ= -80.5671 YZ= -7.1246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6218 YY= 11.1054 ZZ= -19.7272 XY= -86.8343 XZ= -80.5671 YZ= -7.1246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.0599 YYY= -5057.8968 ZZZ= -3790.3692 XYY= -909.9724 XXY= -1649.6450 XXZ= -1186.0204 XZZ= -905.5343 YZZ= -1531.6007 YYZ= -1201.4290 XYZ= -504.2037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4018.5849 YYYY= -92626.7563 ZZZZ= -57192.5058 XXXY= -2085.3483 XXXZ= -2676.6925 YYYX= -10752.6932 YYYZ= -27008.0043 ZZZX= -11376.1245 ZZZY= -23467.2603 XXYY= -15851.9964 XXZZ= -10590.7731 YYZZ= -21461.1564 XXYZ= -8292.3663 YYXZ= -4532.5033 ZZXY= -4894.2262 N-N= 3.122991692301D+03 E-N=-1.044561206851D+04 KE= 1.781215110655D+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=chloroform)\\gaussian input\\0,1\S,0,-2.963373,7.974693,6.69 0764\F,0,-2.005713,10.80989,2.800683\F,0,2.37688,9.376339,-0.045206\O, 0,1.082202,8.429158,4.468247\N,0,1.113727,11.197465,5.094416\N,0,2.110 729,10.925705,5.960575\N,0,2.709679,12.600562,4.564301\N,0,-0.487485,7 .381431,6.489833\N,0,3.762026,4.214164,11.976206\C,0,3.041274,11.79181 2,5.602526\C,0,1.488467,12.192833,4.270736\C,0,-0.111223,10.433397,5.1 11895\C,0,-0.056027,9.19383,4.178893\C,0,-1.351087,8.339122,4.375557\C ,0,-1.35964,7.114142,3.454093\C,0,-1.472872,7.892056,5.805475\C,0,-2.1 83146,7.278343,8.048182\C,0,-0.863339,7.033941,7.76863\C,0,2.979138,4. 695369,11.26464\C,0,0.124099,6.441115,8.680367\C,0,-0.114196,6.36608,1 0.060063\C,0,0.815948,5.792521,10.910347\C,0,2.01521,5.28609,10.390444 \C,0,2.268742,5.363333,9.014991\C,0,1.329049,5.936224,8.17305\C,0,0.06 3083,9.648904,2.729764\C,0,1.17977,9.297353,1.971189\C,0,1.290966,9.73 0388,0.659122\C,0,0.322971,10.5139,0.051131\C,0,-0.795761,10.871923,0. 795766\C,0,-0.904815,10.438426,2.106542\H,0,3.992244,11.844987,6.11537 8\H,0,0.847755,12.585377,3.493319\H,0,0.913497,7.994717,5.326203\H,0,- 2.2119,8.970717,4.138449\H,0,-2.733202,7.070677,8.954776\H,0,-1.027609 ,6.774962,10.479588\H,0,0.624854,5.741225,11.976799\H,0,3.197457,4.972 071,8.613625\H,0,1.520229,5.990353,7.107179\H,0,1.956271,8.687224,2.41 5417\H,0,0.444781,10.833868,-0.977528\H,0,-1.585663,11.482752,0.372734 \H,0,-0.939443,11.086313,4.830998\H,0,-0.257528,10.108593,6.143625\H,0 ,-0.475118,6.499511,3.636291\H,0,-2.250846,6.507581,3.634413\H,0,-1.36 0421,7.421573,2.405475\\Version=ES64L-G16RevA.03\HF=-1793.7467464\RMSD =9.733e-09\Dipole=-4.159712,0.2178215,-1.1522667\Quadrupole=6.4101267, 8.2565763,-14.666703,-64.5591512,-59.899701,-5.2969892\PG=C01 [X(C22H1 7F2N5O1S1)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 29 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 35.7 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:12:23 2024.