Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74813.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= 74815. 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. ----------------------------------------------------------------- # M062X/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=-55/1,2,3,8; 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 -2.96289 7.94164 6.65859 F -2.02169 10.79824 2.89179 F 2.34014 9.54875 -0.06575 O 1.10777 8.4108 4.42955 N 1.13714 11.16224 5.06079 N 2.17626 10.89039 5.87529 N 2.71879 12.53425 4.42307 N -0.481 7.35552 6.48942 N 3.70934 4.23238 12.04803 C 3.0976 11.73738 5.45742 C 1.48001 12.13809 4.19963 C -0.08631 10.38986 5.13454 C -0.04558 9.17131 4.17717 C -1.32866 8.30324 4.362 C -1.29835 7.07422 3.44359 C -1.46046 7.85683 5.79484 C -2.1948 7.25363 8.03195 C -0.87521 7.01356 7.76823 C 2.93671 4.70531 11.32714 C 0.10812 6.42778 8.69754 C -0.14189 6.37994 10.07501 C 0.78012 5.81329 10.94073 C 1.97554 5.292 10.43214 C 2.2416 5.34277 9.05978 C 1.31018 5.90849 8.20175 C 0.05529 9.6666 2.73941 C 1.16964 9.36176 1.95893 C 1.25697 9.85526 0.66616 C 0.27391 10.65239 0.10219 C -0.84261 10.96291 0.87204 C -0.92958 10.46819 2.16236 H 4.07405 11.78664 5.91762 H 0.80246 12.52118 3.4487 H 0.99127 7.991 5.30042 H -2.19577 8.92124 4.11466 H -2.7515 7.0478 8.93399 H -1.05517 6.80386 10.47865 H 0.58594 5.7793 12.0067 H 3.17058 4.93823 8.67416 H 1.50559 5.94579 7.13635 H 1.96336 8.74833 2.36524 H 0.38567 11.01754 -0.91155 H -1.64474 11.5823 0.48839 H -0.93246 11.03736 4.89814 H -0.17471 10.04837 6.16751 H -0.40802 6.47776 3.65271 H -2.18405 6.45668 3.60762 H -1.27799 7.38061 2.39533 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962886 7.941644 6.658585 2 9 0 -2.021691 10.798238 2.891793 3 9 0 2.340141 9.548745 -0.065751 4 8 0 1.107772 8.410796 4.429550 5 7 0 1.137141 11.162238 5.060788 6 7 0 2.176264 10.890389 5.875291 7 7 0 2.718786 12.534248 4.423066 8 7 0 -0.480999 7.355521 6.489422 9 7 0 3.709344 4.232379 12.048027 10 6 0 3.097602 11.737378 5.457417 11 6 0 1.480010 12.138095 4.199635 12 6 0 -0.086306 10.389859 5.134539 13 6 0 -0.045584 9.171305 4.177167 14 6 0 -1.328662 8.303239 4.362004 15 6 0 -1.298345 7.074222 3.443591 16 6 0 -1.460462 7.856826 5.794843 17 6 0 -2.194803 7.253631 8.031952 18 6 0 -0.875208 7.013565 7.768233 19 6 0 2.936705 4.705309 11.327140 20 6 0 0.108121 6.427776 8.697543 21 6 0 -0.141888 6.379939 10.075009 22 6 0 0.780123 5.813294 10.940729 23 6 0 1.975537 5.292002 10.432140 24 6 0 2.241598 5.342773 9.059781 25 6 0 1.310177 5.908490 8.201748 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169638 9.361763 1.958926 28 6 0 1.256974 9.855259 0.666157 29 6 0 0.273908 10.652391 0.102191 30 6 0 -0.842610 10.962913 0.872035 31 6 0 -0.929582 10.468189 2.162365 32 1 0 4.074054 11.786644 5.917621 33 1 0 0.802462 12.521180 3.448702 34 1 0 0.991271 7.991000 5.300416 35 1 0 -2.195765 8.921236 4.114663 36 1 0 -2.751501 7.047801 8.933986 37 1 0 -1.055165 6.803859 10.478655 38 1 0 0.585944 5.779298 12.006698 39 1 0 3.170578 4.938231 8.674164 40 1 0 1.505585 5.945793 7.136353 41 1 0 1.963360 8.748333 2.365242 42 1 0 0.385672 11.017539 -0.911554 43 1 0 -1.644740 11.582305 0.488388 44 1 0 -0.932455 11.037364 4.898135 45 1 0 -0.174712 10.048367 6.167509 46 1 0 -0.408018 6.477762 3.652712 47 1 0 -2.184047 6.456679 3.607620 48 1 0 -1.277991 7.380606 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820239 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664650 4.225886 4.798061 0.000000 5 N 5.453018 3.849059 5.507447 2.823076 0.000000 6 N 5.976580 5.150978 6.092852 3.062715 1.347996 7 N 7.640089 5.275476 5.404265 4.426993 2.188767 8 N 2.555762 5.212386 7.465879 2.807289 4.376125 9 N 9.344698 12.640882 13.299702 9.070201 10.171562 10 C 7.251201 5.802721 5.989094 4.010247 2.081228 11 C 6.587561 3.970841 5.063406 3.752890 1.345898 12 C 4.073228 2.990384 5.799839 2.416510 1.448734 13 C 4.022456 2.864279 4.882264 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722809 3.833537 5.628261 2.923687 5.025813 16 C 1.735086 4.170681 7.187053 2.960867 4.267567 17 C 1.717396 6.246234 9.560652 5.022284 5.933538 18 C 2.539891 6.278363 8.839509 4.126896 5.347083 19 C 8.189899 11.526689 12.394060 8.040670 9.175921 20 C 3.985001 7.572567 9.566487 4.811178 6.058052 21 C 4.697755 8.640232 10.910399 6.128396 7.046184 22 C 6.072623 9.873459 11.727312 7.017822 7.956907 23 C 6.756356 10.156441 11.333954 6.819896 8.000875 24 C 6.293372 9.272638 10.048644 5.668983 7.146883 25 C 4.977362 7.950258 9.091965 4.531223 6.123515 26 C 5.238777 2.370164 3.619858 2.354002 2.965825 27 C 6.417265 3.621917 2.346137 2.648046 3.586686 28 C 7.574849 4.073366 1.342718 4.033840 4.586430 29 C 7.798159 3.615650 2.348522 4.944301 5.058933 30 C 6.863512 2.344520 3.606829 4.793037 4.637326 31 C 5.543803 1.354142 4.062138 3.677473 3.626831 32 H 8.053048 6.876823 6.619319 4.733871 3.122420 33 H 6.741910 3.354775 4.852959 4.236807 2.134843 34 H 4.181198 4.770743 5.748197 0.973760 3.183622 35 H 2.831892 2.246964 6.200328 3.357538 4.126197 36 H 2.453791 7.148881 10.638365 6.086188 6.859431 37 H 4.418924 8.628425 11.412581 6.622100 7.290745 38 H 6.772905 10.727116 12.768319 8.038051 8.804858 39 H 7.120564 9.733199 9.916278 5.859234 7.478611 40 H 4.917206 7.348754 8.096175 3.682564 5.626279 41 H 6.584181 4.512205 2.586958 2.259940 3.711542 42 H 8.830684 4.506544 2.587023 5.986980 6.021172 43 H 7.284453 2.556014 4.507961 5.759127 5.368627 44 H 4.099429 2.295436 6.129114 3.358714 2.079730 45 H 3.528931 3.834573 6.740003 2.710518 2.046093 46 H 4.207799 4.674340 5.550701 2.576377 5.129767 47 H 3.481393 4.403170 6.597181 3.915382 5.940057 48 H 4.618334 3.532673 4.883503 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464694 6.428660 0.000000 9 N 9.207720 11.315576 7.629619 0.000000 10 C 1.319421 1.359553 5.750834 10.006767 0.000000 11 C 2.202127 1.319630 5.653468 11.360789 2.087868 12 C 2.432790 3.601824 3.346446 10.005890 3.472366 13 C 3.282603 4.360229 2.972067 10.022121 4.254808 14 C 4.611712 5.855510 2.478429 10.051286 5.708332 15 C 5.705191 6.848985 3.166113 10.353228 6.717505 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065503 2.308009 7.753436 7.398768 18 C 5.284361 7.388158 1.381192 6.860740 6.590713 19 C 8.279864 10.440594 6.489055 1.157718 9.161306 20 C 5.670735 7.897830 2.466490 5.386494 6.901253 21 C 6.584498 8.831955 3.731379 4.830818 7.779370 22 C 7.306488 9.560835 4.876784 3.507953 8.398345 23 C 7.221295 9.439890 5.083080 2.596147 8.218867 24 C 6.396975 8.569956 4.250933 3.509539 7.389232 25 C 5.566132 7.756500 2.869542 4.833137 6.685969 26 C 3.978684 4.260552 4.437484 11.381264 4.575077 27 C 4.322951 4.305404 5.222548 11.599597 4.647583 28 C 5.389960 4.840273 6.571123 12.929728 5.466851 29 C 6.083115 5.309310 7.227445 13.990060 6.150519 30 C 5.843923 5.269009 6.685737 13.817495 6.095145 31 C 4.859048 4.763398 5.349145 12.575026 5.355970 32 H 2.099207 2.151594 6.380464 9.735595 1.080589 33 H 3.230348 2.149850 6.130031 12.292379 3.149119 34 H 3.184517 4.939145 1.996283 8.188126 4.300771 35 H 5.108034 6.107518 3.321350 10.945043 6.144378 36 H 6.957296 8.965129 3.350487 7.704958 8.263817 37 H 6.952181 9.151515 4.067921 5.637019 8.172999 38 H 8.139197 10.377371 5.836367 3.485727 9.203273 39 H 6.652108 8.716388 4.893915 3.488760 7.522047 40 H 5.146758 7.227830 2.520391 5.649503 6.236650 41 H 4.117545 4.374753 4.992362 10.825831 4.447746 42 H 7.020232 6.016810 8.302767 15.001198 6.959635 43 H 6.640598 5.952163 7.431851 14.707579 6.870597 44 H 3.261989 3.974659 4.036332 10.907570 4.128459 45 H 2.514255 4.194641 2.729260 9.137401 3.750337 46 H 5.575809 6.859400 2.970305 9.616430 6.573423 47 H 6.619096 7.851087 3.465988 10.531858 7.694371 48 H 6.029976 6.829786 4.171025 11.311918 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336133 1.550191 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956444 2.519248 1.506547 2.483372 17 C 7.214492 4.762005 4.812066 3.914128 4.678555 18 C 6.674036 4.354087 4.270816 3.670324 4.345717 19 C 10.400461 8.933141 8.942107 8.924773 9.257307 20 C 7.397364 5.332063 5.290026 4.937470 5.477230 21 C 8.384923 6.363238 6.525760 6.143773 6.767210 22 C 9.270129 7.443621 7.596302 7.343461 7.881437 23 C 9.271389 7.635700 7.632733 7.538689 7.920507 24 C 8.389126 6.804391 6.612774 6.601532 6.860809 25 C 7.406330 5.607192 5.355493 5.238504 5.550079 26 C 3.204741 2.505950 1.524018 2.531182 3.008093 27 C 3.581219 3.566356 2.536461 3.624467 3.678045 28 C 4.212666 4.696449 3.806789 4.770070 4.688066 29 C 4.522283 5.052049 4.347542 5.121792 5.142006 30 C 4.224753 4.366844 3.843047 4.414748 4.684284 31 C 3.570040 3.090480 2.553975 3.112023 3.646442 32 H 3.131143 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531502 4.813194 5.838045 34 H 4.318447 2.634998 1.931289 2.521944 3.087171 35 H 4.885358 2.765288 2.165576 1.093145 2.160361 36 H 8.138234 5.719127 5.870143 4.950113 5.679507 37 H 8.620167 6.508276 6.806821 6.303678 7.044456 38 H 10.108605 8.302756 8.556056 8.275104 8.863079 39 H 8.643927 7.270247 6.963160 7.082455 7.203654 40 H 6.853435 5.127485 4.644011 4.613840 4.771988 41 H 3.884471 3.816378 2.738217 3.875897 3.821545 42 H 5.345790 6.096883 5.430437 6.173879 6.111706 43 H 4.883269 5.043547 4.687997 5.084986 5.401484 44 H 2.742170 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186624 46 H 5.991923 4.195690 2.767957 2.164035 1.091869 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703030 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025207 2.502090 3.721552 1.400787 22 C 5.972971 4.402924 3.774321 2.455156 2.420962 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486973 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327925 6.781747 27 C 4.888407 7.255710 6.591167 10.609831 7.425904 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574915 8.973696 8.563278 12.979128 9.578880 30 C 5.853508 8.176283 7.947072 12.757353 9.094500 31 C 4.505102 6.810743 6.585069 11.495741 7.753084 32 H 6.788918 8.019799 7.120551 8.983416 7.223161 33 H 5.690466 7.598477 7.197690 11.301001 8.072299 34 H 2.504687 4.260994 3.244880 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804903 5.703334 36 H 3.489344 1.079789 2.209214 6.600768 2.935605 37 H 4.817790 2.736316 2.724472 4.588994 2.160332 38 H 6.862291 5.069992 4.650050 2.672326 3.405781 39 H 6.185080 5.878846 4.636389 2.673431 3.405574 40 H 3.774802 4.025594 2.684695 4.598870 2.150006 41 H 4.927424 7.185823 6.345014 9.879730 6.994636 42 H 7.640293 10.040526 9.641594 14.004915 10.652591 43 H 6.486264 8.714663 8.629120 13.629426 9.850478 44 H 3.346446 5.072570 4.942843 9.818219 6.063547 45 H 2.568051 3.920136 3.501862 8.053010 4.426030 46 H 2.756480 4.792944 4.176466 8.557196 5.071412 47 H 2.695910 4.495549 4.397031 9.427640 5.582310 48 H 3.437557 5.712112 5.400471 10.232213 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090377 9.055524 7.963823 6.747981 27 C 8.745409 9.665202 9.434394 8.229430 7.135662 28 C 10.127248 11.051321 10.803429 9.580446 8.506759 29 C 10.857432 11.880531 11.761682 10.597276 9.443584 30 C 10.304824 11.424992 11.467205 10.398918 9.160042 31 C 8.941151 10.082203 10.179480 9.159728 7.891864 32 H 8.018136 8.471275 8.183216 7.399631 6.885416 33 H 9.083754 10.056177 10.119562 9.224145 8.159466 34 H 5.164911 6.049803 5.881153 4.765422 3.585565 35 H 6.797229 8.069101 8.395333 7.546508 6.170294 36 H 2.925415 4.245397 5.260436 5.277687 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874703 3.408420 2.154938 1.084140 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335578 9.140759 8.776173 7.516123 6.523508 42 H 11.936927 12.950536 12.805813 11.622175 10.488535 43 H 11.010290 12.182483 12.310667 11.291774 10.020960 44 H 7.008326 8.169258 8.490631 7.734486 6.499893 45 H 5.359757 6.452223 6.740449 6.028798 4.845782 46 H 6.428553 7.414067 7.283406 6.127402 4.895916 47 H 6.782582 7.935662 8.076675 7.110076 5.797941 48 H 7.827490 8.928394 8.918413 7.807383 6.525356 26 27 28 29 30 26 C 0.000000 27 C 1.394221 0.000000 28 C 2.403751 1.386513 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394813 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038953 7.092958 33 H 3.034796 3.512288 3.880241 3.869222 3.431278 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287588 8.329539 9.607637 10.007336 9.163352 37 H 8.326120 9.169428 10.532908 11.146687 10.470437 38 H 10.063563 10.683280 12.069449 12.867078 12.364924 39 H 8.202668 8.286484 9.589954 10.701450 10.643105 40 H 5.939768 6.211881 7.563674 8.552691 8.362248 41 H 2.150336 1.082305 2.147360 3.406037 3.873951 42 H 3.906884 3.405268 2.144582 1.083284 2.166299 43 H 3.409859 3.874792 3.381454 2.166818 1.083625 44 H 2.741299 3.983137 4.909237 4.960302 4.027790 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349248 3.698023 4.806162 5.522567 5.295056 47 H 4.008991 4.733382 5.660669 5.994462 5.439579 48 H 2.668671 3.179043 3.942078 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978156 4.163943 0.000000 34 H 4.435483 4.928631 4.897655 0.000000 35 H 2.794235 7.125437 4.732068 3.525415 0.000000 36 H 7.802134 8.839869 8.525073 5.301019 5.200430 37 H 9.088661 8.481749 9.249799 5.693098 6.803282 38 H 11.008788 9.237531 10.896749 7.073198 8.938339 39 H 9.476037 7.437443 9.508656 5.044894 8.090180 40 H 7.150011 6.495990 7.571583 2.796079 5.628842 41 H 3.371673 5.128914 4.093403 3.183356 4.515384 42 H 3.388312 7.799571 4.631035 6.936516 6.026704 43 H 2.134222 7.888151 3.953953 6.557564 4.531533 44 H 2.794353 5.163904 2.704164 3.625312 2.586074 45 H 4.097226 4.597397 3.802839 2.518755 3.093421 46 H 4.291465 7.307736 6.166829 2.638717 3.062679 47 H 4.444621 8.538645 6.761854 3.911821 2.516202 48 H 3.115899 7.775868 5.644766 3.736533 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872426 10.181852 7.468383 5.552233 42 H 11.069568 12.229799 13.941324 11.687586 9.578393 43 H 9.649600 11.089931 13.089015 11.590424 9.267699 44 H 5.959332 7.005700 8.971313 8.263940 6.072706 45 H 4.826659 5.466993 7.273216 6.602104 4.537970 46 H 5.805920 6.864302 8.441854 6.355430 4.010065 47 H 5.389026 6.971803 8.869961 7.526457 5.130921 48 H 6.710892 8.106941 9.920530 8.073337 5.681929 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486297 6.131785 4.755637 4.373540 47 H 4.898588 6.915767 6.024326 4.920832 4.846719 48 H 3.518229 5.189462 4.628735 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 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): 0.2363023 0.0722636 0.0650261 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 3126.9461392295 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.13554664D+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= 7.96D+02 5.44D+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= 7.18D+00 6.51D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 9.14D-02 5.78D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 6.77D-04 4.10D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.03D-05 7.58D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.85D-07 9.40D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.45D-09 1.31D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 7.48D-11 2.15D-06. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 1.04D-12 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 242.6073 Anisotropy = 179.9092 XX= 148.1149 YX= 117.0315 ZX= -161.7934 XY= 49.2860 YY= 320.4169 ZY= 71.3645 XZ= -102.7890 YZ= 60.4881 ZZ= 259.2900 Eigenvalues: 22.6243 342.6508 362.5468 2 F Isotropic = 312.6096 Anisotropy = 141.7907 XX= 313.8105 YX= 56.9827 ZX= 0.8577 XY= 45.2331 YY= 355.3390 ZY= 57.7300 XZ= 8.8336 YZ= 51.6911 ZZ= 268.6792 Eigenvalues: 236.9600 293.7319 407.1367 3 F Isotropic = 307.5649 Anisotropy = 119.9322 XX= 317.2513 YX= 44.7002 ZX= -11.7653 XY= 45.8891 YY= 336.8091 ZY= 58.1387 XZ= -11.5075 YZ= 57.1870 ZZ= 268.6344 Eigenvalues: 223.4315 311.7435 387.5197 4 O Isotropic = 293.6610 Anisotropy = 92.2509 XX= 253.9355 YX= 14.2328 ZX= -15.7000 XY= -4.4750 YY= 287.6262 ZY= -28.3545 XZ= 5.3029 YZ= -35.6843 ZZ= 339.4214 Eigenvalues: 253.2357 272.5858 355.1616 5 N Isotropic = 30.2077 Anisotropy = 165.4243 XX= -61.1021 YX= -77.5095 ZX= -25.5904 XY= -67.5868 YY= 63.5767 ZY= 43.4255 XZ= -33.9870 YZ= 33.8384 ZZ= 88.1484 Eigenvalues: -95.1146 45.2471 140.4905 6 N Isotropic = -68.3274 Anisotropy = 342.6746 XX= -201.9042 YX= -52.9884 ZX= -128.5243 XY= -46.3717 YY= 26.3679 ZY= 116.6244 XZ= -156.0372 YZ= 104.8265 ZZ= -29.4458 Eigenvalues: -282.5071 -82.5974 160.1223 7 N Isotropic = -19.1612 Anisotropy = 383.5719 XX= -118.6029 YX= -46.4153 ZX= -134.6815 XY= -62.1049 YY= 54.1735 ZY= 155.0797 XZ= -113.1321 YZ= 167.3195 ZZ= 6.9457 Eigenvalues: -203.7106 -90.3264 236.5534 8 N Isotropic = -70.8907 Anisotropy = 428.4062 XX= -77.2446 YX= 80.6403 ZX= -20.5897 XY= 87.5861 YY= 121.0774 ZY= 206.1444 XZ= 12.9997 YZ= 157.7081 ZZ= -256.5048 Eigenvalues: -334.8606 -92.5248 214.7135 9 N Isotropic = -41.2856 Anisotropy = 419.1462 XX= 9.0850 YX= -121.9552 ZX= 166.5273 XY= -120.2353 YY= -123.1001 ZY= -106.3086 XZ= 166.5032 YZ= -106.1132 ZZ= -9.8417 Eigenvalues: -195.8581 -166.1439 238.1452 10 C Isotropic = 38.3947 Anisotropy = 125.5483 XX= -14.6276 YX= -9.1108 ZX= -61.7412 XY= -11.0703 YY= 81.2033 ZY= 38.0920 XZ= -56.1829 YZ= 41.0520 ZZ= 48.6084 Eigenvalues: -51.0393 44.1299 122.0935 11 C Isotropic = 45.0769 Anisotropy = 123.7910 XX= 36.1540 YX= 4.4454 ZX= -45.7130 XY= -9.4638 YY= 62.5558 ZY= 66.0297 XZ= -43.8986 YZ= 65.5577 ZZ= 36.5209 Eigenvalues: -34.4459 42.0724 127.6042 12 C Isotropic = 137.5005 Anisotropy = 33.8762 XX= 142.4130 YX= 15.3974 ZX= -5.9174 XY= 17.7554 YY= 143.7948 ZY= 5.9494 XZ= -0.6284 YZ= 10.1062 ZZ= 126.2936 Eigenvalues: 118.3296 134.0872 160.0846 13 C Isotropic = 115.7191 Anisotropy = 19.9357 XX= 121.8923 YX= -5.0872 ZX= 9.5586 XY= -0.3178 YY= 120.6773 ZY= -5.0618 XZ= 11.9140 YZ= -2.2901 ZZ= 104.5879 Eigenvalues: 99.2299 118.9179 129.0096 14 C Isotropic = 151.1911 Anisotropy = 22.4690 XX= 144.2329 YX= 11.5063 ZX= -0.1789 XY= 12.2352 YY= 153.2992 ZY= -6.8652 XZ= -11.0444 YZ= -2.0357 ZZ= 156.0412 Eigenvalues: 135.8199 151.5830 166.1704 15 C Isotropic = 176.6363 Anisotropy = 26.7199 XX= 164.5939 YX= -1.3481 ZX= -2.2964 XY= 3.5321 YY= 178.5254 ZY= 14.2670 XZ= -2.8581 YZ= 7.6598 ZZ= 186.7897 Eigenvalues: 163.7439 171.7154 194.4496 16 C Isotropic = 2.3554 Anisotropy = 154.1411 XX= -23.6001 YX= 36.9887 ZX= -5.2005 XY= 13.5982 YY= 79.7642 ZY= 56.2929 XZ= 33.0555 YZ= 49.8117 ZZ= -49.0980 Eigenvalues: -68.6483 -29.4017 105.1161 17 C Isotropic = 64.4615 Anisotropy = 133.7105 XX= 53.3290 YX= 8.3217 ZX= 38.6925 XY= 10.6908 YY= 137.5534 ZY= 36.4629 XZ= 23.9307 YZ= 50.1343 ZZ= 2.5022 Eigenvalues: -20.5896 60.3723 153.6019 18 C Isotropic = 34.6689 Anisotropy = 102.9180 XX= 42.2057 YX= 6.9029 ZX= 19.5466 XY= 13.2407 YY= 81.3892 ZY= 51.2302 XZ= -12.8508 YZ= 47.3053 ZZ= -19.5882 Eigenvalues: -39.6492 40.3750 103.2809 19 C Isotropic = 72.9409 Anisotropy = 340.0874 XX= 112.4749 YX= -96.5823 ZX= 136.7949 XY= -96.7518 YY= 10.0571 ZY= -86.7664 XZ= 137.0965 YZ= -86.3283 ZZ= 96.2909 Eigenvalues: -48.6199 -32.2232 299.6659 20 C Isotropic = 46.1976 Anisotropy = 200.3045 XX= 16.8219 YX= 81.2258 ZX= -27.6989 XY= 91.1971 YY= 132.2844 ZY= 28.7561 XZ= -21.4793 YZ= 34.1939 ZZ= -10.5134 Eigenvalues: -57.9704 16.8292 179.7340 21 C Isotropic = 58.9081 Anisotropy = 187.9303 XX= 9.6708 YX= 85.9362 ZX= 30.4832 XY= 81.9908 YY= 143.3248 ZY= -14.8040 XZ= 38.6332 YZ= -1.3571 ZZ= 23.7286 Eigenvalues: -47.6771 40.2064 184.1949 22 C Isotropic = 50.7279 Anisotropy = 200.5272 XX= 55.9358 YX= 61.3837 ZX= 17.9216 XY= 60.5371 YY= 152.1574 ZY= 18.8691 XZ= 30.9350 YZ= 13.9816 ZZ= -55.9095 Eigenvalues: -61.0844 28.8554 184.4127 23 C Isotropic = 71.1845 Anisotropy = 156.0467 XX= 43.8020 YX= 69.0183 ZX= -38.5148 XY= 69.3600 YY= 136.2130 ZY= 40.2165 XZ= -39.9975 YZ= 37.7034 ZZ= 33.5386 Eigenvalues: -34.9333 73.2713 175.2157 24 C Isotropic = 49.9755 Anisotropy = 201.9976 XX= -8.4553 YX= 89.1615 ZX= 42.4143 XY= 90.8967 YY= 140.2926 ZY= -1.2592 XZ= 29.6252 YZ= 6.6203 ZZ= 18.0892 Eigenvalues: -63.2140 28.4999 184.6406 25 C Isotropic = 57.1515 Anisotropy = 193.8033 XX= 57.5727 YX= 59.4921 ZX= 24.9560 XY= 64.4005 YY= 153.9686 ZY= 9.1542 XZ= 27.3577 YZ= 13.5227 ZZ= -40.0869 Eigenvalues: -46.7523 31.8530 186.3537 26 C Isotropic = 52.2091 Anisotropy = 171.0567 XX= 43.0911 YX= 55.5480 ZX= 31.8289 XY= 60.4949 YY= 113.4134 ZY= 48.1261 XZ= 20.8735 YZ= 54.9840 ZZ= 0.1229 Eigenvalues: -20.1841 10.5646 166.2469 27 C Isotropic = 67.5544 Anisotropy = 173.5704 XX= 31.2474 YX= 84.1982 ZX= 0.6143 XY= 81.0414 YY= 115.9287 ZY= 52.3547 XZ= 11.4245 YZ= 48.0923 ZZ= 55.4870 Eigenvalues: -25.5782 44.9733 183.2680 28 C Isotropic = 27.8151 Anisotropy = 113.0018 XX= -15.5151 YX= 42.7430 ZX= 58.5448 XY= 40.2089 YY= 79.0666 ZY= 2.8230 XZ= 62.8323 YZ= -0.4998 ZZ= 19.8938 Eigenvalues: -68.4330 48.7287 103.1497 29 C Isotropic = 68.7214 Anisotropy = 166.6592 XX= 72.7664 YX= 46.9211 ZX= 32.8065 XY= 49.6958 YY= 127.6490 ZY= 56.0250 XZ= 28.4805 YZ= 58.0553 ZZ= 5.7488 Eigenvalues: -18.3763 44.7130 179.8275 30 C Isotropic = 67.8351 Anisotropy = 164.8565 XX= 37.0749 YX= 78.8576 ZX= 3.1123 XY= 79.1539 YY= 111.3423 ZY= 50.1513 XZ= 6.9341 YZ= 48.0745 ZZ= 55.0881 Eigenvalues: -20.5950 46.3608 177.7394 31 C Isotropic = 33.6880 Anisotropy = 98.0249 XX= -9.8740 YX= 41.7138 ZX= 49.0901 XY= 40.5685 YY= 77.7616 ZY= -4.6183 XZ= 56.1529 YZ= -4.6790 ZZ= 33.1764 Eigenvalues: -55.5596 57.5857 99.0380 32 H Isotropic = 23.6272 Anisotropy = 4.5894 XX= 24.3068 YX= 2.3705 ZX= 0.9226 XY= 2.9064 YY= 23.6341 ZY= -1.5949 XZ= 0.8309 YZ= -1.6711 ZZ= 22.9406 Eigenvalues: 20.1371 24.0577 26.6867 33 H Isotropic = 24.4466 Anisotropy = 8.4385 XX= 22.0462 YX= 3.4213 ZX= 2.0443 XY= 3.6677 YY= 28.4829 ZY= 0.6191 XZ= -0.3114 YZ= -0.5538 ZZ= 22.8107 Eigenvalues: 20.2395 23.0280 30.0723 34 H Isotropic = 26.3213 Anisotropy = 25.8337 XX= 23.0898 YX= -2.4515 ZX= -2.1474 XY= -0.7509 YY= 20.8730 ZY= -15.4274 XZ= -0.0110 YZ= -12.4049 ZZ= 35.0010 Eigenvalues: 11.9952 23.4250 43.5438 35 H Isotropic = 27.6689 Anisotropy = 6.0819 XX= 29.9055 YX= -2.3401 ZX= -1.9421 XY= -2.1913 YY= 26.8432 ZY= -5.2097 XZ= -0.0244 YZ= -3.6118 ZZ= 26.2580 Eigenvalues: 21.5110 29.7723 31.7235 36 H Isotropic = 23.5141 Anisotropy = 6.2231 XX= 25.2097 YX= -1.8068 ZX= 0.2806 XY= -0.3990 YY= 19.5999 ZY= -2.6655 XZ= 2.1091 YZ= -2.6480 ZZ= 25.7328 Eigenvalues: 18.5496 24.3299 27.6629 37 H Isotropic = 23.0436 Anisotropy = 9.9327 XX= 22.5347 YX= -1.9856 ZX= 2.9125 XY= -1.9156 YY= 18.5775 ZY= -1.0701 XZ= 2.1832 YZ= -3.1121 ZZ= 28.0185 Eigenvalues: 17.6687 21.7967 29.6653 38 H Isotropic = 23.2834 Anisotropy = 6.8767 XX= 26.2206 YX= -3.0927 ZX= 0.0386 XY= -3.2517 YY= 21.2264 ZY= -0.8590 XZ= 0.7192 YZ= -1.0674 ZZ= 22.4033 Eigenvalues: 19.5121 22.4702 27.8679 39 H Isotropic = 23.1785 Anisotropy = 7.9432 XX= 21.7304 YX= -1.4543 ZX= 1.7655 XY= -1.3366 YY= 20.4469 ZY= -2.4974 XZ= 1.1042 YZ= -1.9177 ZZ= 27.3580 Eigenvalues: 19.3639 21.6976 28.4739 40 H Isotropic = 22.6561 Anisotropy = 10.5722 XX= 24.7286 YX= -4.4818 ZX= 1.8899 XY= -5.6661 YY= 20.7082 ZY= -3.9423 XZ= 1.3697 YZ= -2.8082 ZZ= 22.5315 Eigenvalues: 16.5652 21.6988 29.7042 41 H Isotropic = 23.9671 Anisotropy = 12.0404 XX= 22.3379 YX= -0.8782 ZX= -5.2405 XY= 0.0984 YY= 20.0953 ZY= -1.0196 XZ= -4.5476 YZ= -0.8435 ZZ= 29.4683 Eigenvalues: 19.1777 20.7297 31.9941 42 H Isotropic = 24.0204 Anisotropy = 4.0757 XX= 25.3917 YX= -2.5557 ZX= -0.5223 XY= -2.3901 YY= 22.1309 ZY= -1.2433 XZ= -0.5378 YZ= -1.4115 ZZ= 24.5385 Eigenvalues: 20.3207 25.0028 26.7375 43 H Isotropic = 23.9022 Anisotropy = 6.1305 XX= 23.2354 YX= -0.9618 ZX= -1.4754 XY= -0.8899 YY= 21.4442 ZY= -2.2286 XZ= -1.0887 YZ= -2.2319 ZZ= 27.0272 Eigenvalues: 20.1057 23.6118 27.9892 44 H Isotropic = 27.0405 Anisotropy = 5.0925 XX= 28.2968 YX= -1.3631 ZX= 1.9365 XY= -2.8538 YY= 27.9655 ZY= -0.5258 XZ= -0.2978 YZ= -0.7286 ZZ= 24.8592 Eigenvalues: 24.6633 26.0226 30.4354 45 H Isotropic = 27.7862 Anisotropy = 8.0730 XX= 26.0587 YX= 4.5089 ZX= -2.3763 XY= 4.0401 YY= 28.1745 ZY= -3.1832 XZ= -0.4316 YZ= -1.1708 ZZ= 29.1254 Eigenvalues: 22.7033 27.4871 33.1682 46 H Isotropic = 30.0129 Anisotropy = 6.9894 XX= 30.1124 YX= -2.1310 ZX= 0.8471 XY= -3.5680 YY= 32.7872 ZY= 1.3435 XZ= 0.4501 YZ= 1.2319 ZZ= 27.1390 Eigenvalues: 26.3055 29.0607 34.6725 47 H Isotropic = 30.7873 Anisotropy = 10.0191 XX= 31.6690 YX= 4.7717 ZX= -0.0894 XY= 6.2464 YY= 31.8173 ZY= 2.4360 XZ= -0.0348 YZ= 1.4559 ZZ= 28.8755 Eigenvalues: 25.5965 29.2986 37.4666 48 H Isotropic = 30.9781 Anisotropy = 7.6212 XX= 26.4591 YX= 3.2912 ZX= -0.2114 XY= 3.0840 YY= 30.4440 ZY= -0.5986 XZ= 1.2423 YZ= 0.2496 ZZ= 36.0312 Eigenvalues: 24.6672 32.2082 36.0589 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 -- -89.97688 -25.28390 -25.26894 -19.64577 -14.85312 Alpha occ. eigenvalues -- -14.78840 -14.78823 -14.77284 -14.75369 -10.64885 Alpha occ. eigenvalues -- -10.64391 -10.63964 -10.63808 -10.61684 -10.60912 Alpha occ. eigenvalues -- -10.60310 -10.60285 -10.59916 -10.59849 -10.59383 Alpha occ. eigenvalues -- -10.58948 -10.58426 -10.58358 -10.58151 -10.58062 Alpha occ. eigenvalues -- -10.57535 -10.57485 -10.57234 -10.57156 -10.56878 Alpha occ. eigenvalues -- -10.54828 -8.32318 -6.24287 -6.24062 -6.23881 Alpha occ. eigenvalues -- -1.37990 -1.36887 -1.20133 -1.16388 -1.09992 Alpha occ. eigenvalues -- -1.02392 -1.01363 -0.98928 -0.98835 -0.95059 Alpha occ. eigenvalues -- -0.93161 -0.91456 -0.90272 -0.87854 -0.86771 Alpha occ. 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3.05066 Alpha virt. eigenvalues -- 3.06876 3.07569 3.09009 3.11454 3.14095 Alpha virt. eigenvalues -- 3.16958 3.17349 3.18712 3.19307 3.21130 Alpha virt. eigenvalues -- 3.22197 3.23611 3.26228 3.28445 3.31805 Alpha virt. eigenvalues -- 3.35034 3.35889 3.37248 3.38599 3.44458 Alpha virt. eigenvalues -- 3.45296 3.46705 3.47492 3.49137 3.50316 Alpha virt. eigenvalues -- 3.50406 3.57469 3.58349 3.78001 3.78977 Alpha virt. eigenvalues -- 3.82400 3.99856 4.04917 4.06751 4.07766 Alpha virt. eigenvalues -- 4.10882 4.12882 4.13978 4.16456 4.17052 Alpha virt. eigenvalues -- 4.19667 4.23597 4.26862 4.27781 4.31978 Alpha virt. eigenvalues -- 4.35227 4.40065 4.41576 4.43335 4.44949 Alpha virt. eigenvalues -- 4.46889 4.48147 4.53905 4.64382 4.65199 Alpha virt. eigenvalues -- 4.69759 4.76311 4.87568 4.91327 5.32617 Alpha virt. eigenvalues -- 5.79019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271000 -0.000074 0.000000 -0.000333 -0.000011 -0.000002 2 F -0.000074 9.111718 0.000000 0.000018 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-0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003916 -0.000000 -0.000000 0.000074 -0.000000 -0.000002 21 C 0.000237 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000036 0.000000 -0.000000 -0.000093 0.000000 0.000002 26 C -0.000204 -0.064405 0.003440 -0.055543 -0.005538 -0.000033 27 C 0.000003 0.002710 -0.040045 -0.008727 0.000685 0.000036 28 C 0.000000 -0.000027 0.284687 0.000672 -0.000006 0.000002 29 C 0.000000 0.002762 -0.044570 -0.000008 0.000023 0.000000 30 C -0.000001 -0.044187 0.003187 -0.000055 0.000005 0.000001 31 C -0.000027 0.279373 0.000140 0.002880 -0.001363 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005288 -0.047727 33 H -0.000000 -0.000056 -0.000000 0.000022 -0.045256 0.002898 34 H 0.000834 0.000002 -0.000000 0.289414 -0.000653 0.002466 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-0.090765 13 C 0.264432 14 C -0.152719 15 C -0.340197 16 C 0.063056 17 C -0.385025 18 C 0.253522 19 C 0.257564 20 C 0.069881 21 C -0.151125 22 C -0.109866 23 C 0.044104 24 C -0.105978 25 C -0.141039 26 C -0.038777 27 C -0.172403 28 C 0.347548 29 C -0.175307 30 C -0.170274 31 C 0.305668 32 H 0.159985 33 H 0.177565 34 H 0.362417 35 H 0.153114 36 H 0.201490 37 H 0.152868 38 H 0.171074 39 H 0.171588 40 H 0.162823 41 H 0.179475 42 H 0.168603 43 H 0.169713 44 H 0.171298 45 H 0.170719 46 H 0.144842 47 H 0.139058 48 H 0.140863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.320802 2 F -0.303246 3 F -0.307467 4 O -0.247697 5 N -0.298141 6 N -0.287584 7 N -0.520441 8 N -0.528859 9 N -0.506240 10 C 0.353514 11 C 0.455533 12 C 0.251251 13 C 0.264432 14 C 0.000395 15 C 0.084567 16 C 0.063056 17 C -0.183535 18 C 0.253522 19 C 0.257564 20 C 0.069881 21 C 0.001742 22 C 0.061207 23 C 0.044104 24 C 0.065610 25 C 0.021783 26 C -0.038777 27 C 0.007073 28 C 0.347548 29 C -0.006704 30 C -0.000561 31 C 0.305668 Electronic spatial extent (au): = 99939.9690 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3732 Y= 0.5528 Z= -2.7304 Tot= 10.7408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8326 YY= -194.8674 ZZ= -225.6868 XY= -86.0107 XZ= -77.9142 YZ= -5.6171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2963 YY= 11.2615 ZZ= -19.5579 XY= -86.0107 XZ= -77.9142 YZ= -5.6171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.5196 YYY= -5051.9854 ZZZ= -3801.0924 XYY= -904.4846 XXY= -1656.2516 XXZ= -1180.6305 XZZ= -884.0676 YZZ= -1532.9142 YYZ= -1186.2657 XYZ= -487.5464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3979.5358 YYYY= -92515.1203 ZZZZ= -57551.4629 XXXY= -2050.2693 XXXZ= -2586.4487 YYYX= -10706.2815 YYYZ= -26751.5824 ZZZX= -11187.3360 ZZZY= -23487.0172 XXYY= -15921.1242 XXZZ= -10527.6462 YYZZ= -21472.5501 XXYZ= -8262.1490 YYXZ= -4367.8413 ZZXY= -4796.5535 N-N= 3.126946139229D+03 E-N=-1.045394963768D+04 KE= 1.782436841065D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\28-Feb-2024\0\\# M062X/6-31G(d,p) nmr=giao nosymm scrf(cpcm, so lvent=chloroform)\\gaussian input\\0,1\S,0,-2.962886,7.941644,6.658585 \F,0,-2.021691,10.798238,2.891793\F,0,2.340141,9.548745,-0.065751\O,0, 1.107772,8.410796,4.42955\N,0,1.137141,11.162238,5.060788\N,0,2.176264 ,10.890389,5.875291\N,0,2.718786,12.534248,4.423066\N,0,-0.480999,7.35 5521,6.489422\N,0,3.709344,4.232379,12.048027\C,0,3.097602,11.737378,5 .457417\C,0,1.48001,12.138095,4.199635\C,0,-0.086306,10.389859,5.13453 9\C,0,-0.045584,9.171305,4.177167\C,0,-1.328662,8.303239,4.362004\C,0, -1.298345,7.074222,3.443591\C,0,-1.460462,7.856826,5.794843\C,0,-2.194 803,7.253631,8.031952\C,0,-0.875208,7.013565,7.768233\C,0,2.936705,4.7 05309,11.32714\C,0,0.108121,6.427776,8.697543\C,0,-0.141888,6.379939,1 0.075009\C,0,0.780123,5.813294,10.940729\C,0,1.975537,5.292002,10.4321 4\C,0,2.241598,5.342773,9.059781\C,0,1.310177,5.90849,8.201748\C,0,0.0 55291,9.6666,2.739412\C,0,1.169638,9.361763,1.958926\C,0,1.256974,9.85 5259,0.666157\C,0,0.273908,10.652391,0.102191\C,0,-0.84261,10.962913,0 .872035\C,0,-0.929582,10.468189,2.162365\H,0,4.074054,11.786644,5.9176 21\H,0,0.802462,12.52118,3.448702\H,0,0.991271,7.991,5.300416\H,0,-2.1 95765,8.921236,4.114663\H,0,-2.751501,7.047801,8.933986\H,0,-1.055165, 6.803859,10.478655\H,0,0.585944,5.779298,12.006698\H,0,3.170578,4.9382 31,8.674164\H,0,1.505585,5.945793,7.136353\H,0,1.96336,8.748333,2.3652 42\H,0,0.385672,11.017539,-0.911554\H,0,-1.64474,11.582305,0.488388\H, 0,-0.932455,11.037364,4.898135\H,0,-0.174712,10.048367,6.167509\H,0,-0 .408018,6.477762,3.652712\H,0,-2.184047,6.456679,3.60762\H,0,-1.277991 ,7.380606,2.395326\\Version=ES64L-G16RevA.03\HF=-1794.8781694\RMSD=4.0 89e-09\Dipole=-4.0811469,0.2174819,-1.0742137\Quadrupole=6.168111,8.37 268,-14.540791,-63.9468427,-57.9272812,-4.1761862\PG=C01 [X(C22H17F2N5 O1S1)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 44 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 11 minutes 16.1 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 14:22:45 2024.