Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-15483.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= 15485. 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 6-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=m ethanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=3,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.90257 8.10313 6.70689 F -1.69813 11.03078 3.03333 F 2.32104 9.16992 -0.07435 O 1.17734 8.31532 4.49218 N 1.07968 11.28661 4.98082 N 2.36541 11.07029 5.32584 N 2.15876 13.02492 4.21195 N -0.48047 7.32629 6.51177 N 3.57696 4.01499 12.02869 C 2.96836 12.14001 4.84445 C 0.97743 12.44824 4.31546 C 0.04693 10.31377 5.24082 C 0.06349 9.1336 4.23944 C -1.25809 8.3192 4.39584 C -1.26242 7.08952 3.48706 C -1.42785 7.89533 5.82428 C -2.17052 7.37484 8.07225 C -0.87719 7.02785 7.79547 C 2.82068 4.52515 11.31315 C 0.06911 6.38534 8.71251 C -0.20931 6.2709 10.07863 C 0.68641 5.65999 10.93412 C 1.88979 5.15322 10.43261 C 2.1813 5.26475 9.07042 C 1.27566 5.8754 8.22323 C 0.19269 9.62969 2.81184 C 1.22129 9.17173 1.99493 C 1.3176 9.62809 0.69355 C 0.42388 10.53348 0.15334 C -0.6045 11.00037 0.96017 C -0.69808 10.54239 2.25902 H 4.02903 12.28937 4.96081 H 0.03774 12.82409 3.94646 H 0.9921 7.85423 5.32824 H -2.08512 8.975 4.12527 H -2.72736 7.23219 8.98197 H -1.12746 6.6728 10.48255 H 0.46458 5.57819 11.98808 H 3.11056 4.87212 8.68402 H 1.49481 5.95652 7.16917 H 1.9377 8.46491 2.38162 H 0.53435 10.86495 -0.86818 H -1.32909 11.71356 0.59636 H -0.90754 10.83149 5.20938 H 0.19912 9.92098 6.24326 H -0.41195 6.45217 3.72163 H -2.17791 6.518 3.62758 H -1.1976 7.38735 2.44209 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103131 6.706885 2 9 0 -1.698125 11.030782 3.033332 3 9 0 2.321040 9.169917 -0.074345 4 8 0 1.177342 8.315325 4.492177 5 7 0 1.079684 11.286606 4.980815 6 7 0 2.365412 11.070291 5.325836 7 7 0 2.158763 13.024916 4.211950 8 7 0 -0.480473 7.326290 6.511770 9 7 0 3.576960 4.014992 12.028690 10 6 0 2.968358 12.140007 4.844445 11 6 0 0.977434 12.448237 4.315464 12 6 0 0.046926 10.313770 5.240817 13 6 0 0.063493 9.133600 4.239441 14 6 0 -1.258093 8.319204 4.395838 15 6 0 -1.262416 7.089521 3.487058 16 6 0 -1.427850 7.895331 5.824281 17 6 0 -2.170523 7.374843 8.072253 18 6 0 -0.877189 7.027847 7.795468 19 6 0 2.820681 4.525155 11.313145 20 6 0 0.069109 6.385339 8.712505 21 6 0 -0.209310 6.270895 10.078626 22 6 0 0.686409 5.659986 10.934120 23 6 0 1.889787 5.153223 10.432608 24 6 0 2.181297 5.264746 9.070418 25 6 0 1.275655 5.875397 8.223230 26 6 0 0.192689 9.629687 2.811838 27 6 0 1.221288 9.171727 1.994930 28 6 0 1.317603 9.628088 0.693553 29 6 0 0.423883 10.533484 0.153344 30 6 0 -0.604495 11.000372 0.960171 31 6 0 -0.698079 10.542394 2.259023 32 1 0 4.029027 12.289371 4.960806 33 1 0 0.037743 12.824095 3.946458 34 1 0 0.992100 7.854230 5.328236 35 1 0 -2.085124 8.974997 4.125267 36 1 0 -2.727362 7.232192 8.981972 37 1 0 -1.127462 6.672803 10.482547 38 1 0 0.464581 5.578185 11.988077 39 1 0 3.110564 4.872115 8.684020 40 1 0 1.494813 5.956515 7.169174 41 1 0 1.937701 8.464915 2.381615 42 1 0 0.534346 10.864950 -0.868183 43 1 0 -1.329090 11.713557 0.596362 44 1 0 -0.907544 10.831493 5.209376 45 1 0 0.199116 9.920975 6.243256 46 1 0 -0.411950 6.452171 3.721625 47 1 0 -2.177910 6.517996 3.627577 48 1 0 -1.197596 7.387350 2.442085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849415 0.000000 3 F 8.626080 5.410560 0.000000 4 O 4.647114 4.215477 4.784506 0.000000 5 N 5.382584 3.402111 5.619251 3.012775 0.000000 6 N 6.201855 4.665776 5.724976 3.113894 1.348676 7 N 7.487710 4.499033 5.767120 4.818917 2.185700 8 N 2.551103 5.225463 7.390829 2.793796 4.523496 9 N 9.328389 12.568385 13.214917 9.002781 10.430019 10 C 7.364299 5.127043 5.782296 4.237927 2.077012 11 C 6.297087 3.288108 5.641195 4.141516 1.342585 12 C 3.966841 2.903842 5.893296 2.414971 1.442429 13 C 3.993457 2.856098 4.868941 1.405030 2.493535 14 C 2.844634 3.066383 5.789339 2.437343 3.822679 15 C 3.752973 3.991146 5.463771 2.909515 5.033117 16 C 1.731179 4.206364 7.104402 2.955998 4.301152 17 C 1.711880 6.243378 9.474359 4.990957 5.951699 18 C 2.538392 6.274979 8.760770 4.097613 5.467051 19 C 8.171609 11.458538 12.308468 7.974431 9.425852 20 C 3.975452 7.546937 9.488614 4.771184 6.242531 21 C 4.688219 8.631875 10.857708 6.108266 7.266811 22 C 6.059643 9.846517 11.669530 6.985018 8.200936 23 C 6.749051 10.107824 11.256814 6.767214 8.246011 24 C 6.283985 9.205623 9.944676 5.592338 7.362147 25 C 4.971891 7.896607 8.988684 4.459111 6.311327 26 C 5.204077 2.363748 3.615428 2.349602 2.869948 27 C 6.352217 3.613494 2.343364 2.640378 3.661731 28 C 7.503036 4.066538 1.344051 4.021513 4.603032 29 C 7.740855 3.611725 2.347416 4.930862 4.929680 30 C 6.833732 2.344131 3.602713 4.781160 4.368520 31 C 5.531119 1.355791 4.055044 3.669335 3.335033 32 H 8.283749 6.172477 6.164492 4.913732 3.115215 33 H 6.209100 2.657632 5.893498 4.682468 2.125890 34 H 4.138975 4.753354 5.717079 0.972583 3.451026 35 H 2.844842 2.359734 6.090075 3.348653 4.011422 36 H 2.442387 7.132667 10.547892 6.047987 6.851360 37 H 4.410497 8.649187 11.383133 6.625295 7.511839 38 H 6.753079 10.704932 12.721989 8.011771 9.059037 39 H 7.106782 9.642766 9.787922 5.758871 7.680097 40 H 4.915148 7.283421 7.967256 3.582050 5.776774 41 H 6.501316 4.497515 2.583741 2.248332 3.931154 42 H 8.764800 4.498138 2.587584 5.970552 5.889479 43 H 7.269767 2.557575 4.499267 5.745220 5.020748 44 H 3.696842 2.323769 6.411107 3.345478 2.051449 45 H 3.624912 3.890348 6.706619 2.569303 2.057694 46 H 4.223820 4.805379 5.409692 2.567283 5.213664 47 H 3.538351 4.576959 6.401364 3.903286 5.931510 48 H 4.648420 3.724876 4.678757 3.271750 5.180285 6 7 8 9 10 6 N 0.000000 7 N 2.259204 0.000000 8 N 4.850056 6.687980 0.000000 9 N 9.806801 12.012137 7.606830 0.000000 10 C 1.318929 1.355934 6.151933 10.862764 0.000000 11 C 2.201379 1.318640 5.760520 11.720538 2.082932 12 C 2.440272 3.587302 3.289150 9.910145 3.467999 13 C 3.198415 4.419644 2.953938 9.960773 4.224068 14 C 4.643615 5.818285 2.463278 10.008217 5.715127 15 C 5.691113 6.889038 3.133110 10.287457 6.726764 16 C 4.971685 6.463439 1.301527 8.865655 6.189022 17 C 6.463269 8.097406 2.300812 7.744389 7.715804 18 C 5.740636 7.617312 1.376347 6.843749 7.044924 19 C 8.882226 11.095542 6.465074 1.159409 9.992590 20 C 6.220234 8.288886 2.455741 5.377792 7.515566 21 C 7.228583 9.254321 3.729591 4.819511 8.481786 22 C 7.971405 10.079563 4.867788 3.501339 9.180529 23 C 7.830519 10.036557 5.070831 2.586426 9.011439 24 C 6.910872 9.155624 4.228672 3.501590 8.108485 25 C 6.047263 8.245354 2.849240 4.820647 7.316199 26 C 3.621637 4.165734 4.410021 11.310546 4.258819 27 C 4.001062 4.543248 5.167540 11.524645 4.470199 28 C 4.963456 4.962369 6.510223 12.849003 5.124903 29 C 5.550889 5.068464 7.178686 13.908863 5.573302 30 C 5.280556 4.723181 6.658417 13.740168 5.399225 31 C 4.366806 4.258918 5.336341 12.503173 4.762303 32 H 2.094521 2.144691 6.882823 10.891497 1.077436 33 H 3.224369 2.146984 6.088944 12.467912 3.140519 34 H 3.497004 5.416936 1.961618 8.143546 4.744211 35 H 5.063486 5.866850 3.314896 10.914437 6.006012 36 H 7.350829 8.954495 3.340548 7.705669 8.581783 37 H 7.624286 9.511519 4.075869 5.620152 8.857441 38 H 8.840919 10.899184 5.825713 3.483120 10.017878 39 H 7.088726 9.347379 4.861810 3.484107 8.220998 40 H 5.505138 7.690793 2.492031 5.632028 6.768403 41 H 3.954663 4.918598 4.919574 10.749653 4.542476 42 H 6.462263 5.754297 8.247162 14.916727 6.339109 43 H 6.035815 5.192038 7.413522 14.629947 6.057733 44 H 3.283722 3.899769 3.763651 10.633838 4.107067 45 H 2.618287 4.195339 2.695613 8.930941 3.814378 46 H 5.622656 7.074600 2.924669 9.531976 6.711087 47 H 6.652011 7.841443 3.442848 10.486289 7.718280 48 H 5.880060 6.795566 4.132836 11.228187 6.761232 11 12 13 14 15 11 C 0.000000 12 C 2.505608 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696057 2.528904 1.560221 0.000000 15 C 5.866773 3.896900 2.549975 1.529059 0.000000 16 C 5.365713 2.892100 2.503823 1.499645 2.477763 17 C 7.054249 4.644502 4.772264 3.903892 4.682956 18 C 6.703035 4.263510 4.238444 3.656525 4.326037 19 C 10.730346 8.836003 8.881280 8.881461 9.192132 20 C 7.544386 5.242679 5.249883 4.912730 5.438210 21 C 8.531234 6.309904 6.508885 6.131035 6.725173 22 C 9.485339 7.381080 7.567876 7.321315 7.829446 23 C 9.563946 7.548647 7.585122 7.508340 7.869326 24 C 8.698357 6.686855 6.541518 6.558263 6.809029 25 C 7.652568 5.486685 5.287324 5.200096 5.508832 26 C 3.289520 2.527678 1.516853 2.516186 3.004280 27 C 4.022420 3.635818 2.525821 3.555065 3.568027 28 C 4.602955 4.770995 3.793499 4.696201 4.572143 29 C 4.614753 5.106148 4.334253 5.072557 5.081155 30 C 3.982060 4.384028 3.832057 4.406774 4.702422 31 C 3.266272 3.081947 2.546909 3.134034 3.707948 32 H 3.123127 4.454047 5.119054 6.635891 7.563712 33 H 1.077244 2.824390 3.702196 4.709053 5.898034 34 H 4.704341 2.636348 1.919524 2.479705 3.009578 35 H 4.634526 2.753616 2.157486 1.089612 2.153875 36 H 7.918897 5.584715 5.822012 4.936899 5.688629 37 H 8.707419 6.489342 6.815443 6.306800 7.009189 38 H 10.311626 8.253831 8.534823 8.253659 8.805338 39 H 9.001786 7.131138 6.870166 7.025389 7.144806 40 H 7.110119 4.980021 4.552569 4.566419 4.737509 41 H 4.530865 3.894654 2.722373 3.780400 3.654376 42 H 5.438136 6.153150 5.413603 6.115846 6.037412 43 H 4.437514 5.042201 4.676269 5.095360 5.453648 44 H 2.639334 1.086296 2.183238 2.663893 4.134570 45 H 3.272494 1.087352 2.157227 2.846416 4.213055 46 H 6.183514 4.174980 2.772046 2.157854 1.088361 47 H 6.752566 4.686186 3.498521 2.163478 1.088355 48 H 5.818323 4.236233 2.805392 2.165447 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424015 0.000000 18 C 2.222911 1.367380 0.000000 19 C 7.715940 6.598198 5.684344 0.000000 20 C 3.586475 2.530809 1.466033 4.218384 0.000000 21 C 4.714137 3.015061 2.496367 3.708435 1.398893 22 C 5.964672 4.392389 3.763910 2.446757 2.417182 23 C 6.305755 5.195478 4.257332 1.427017 2.791368 24 C 5.521171 4.938338 3.753446 2.446555 2.417678 25 C 4.140535 3.761286 2.479084 3.709155 1.398279 26 C 3.835225 6.192016 5.722830 10.258402 6.734904 27 C 4.828152 7.187978 6.530396 10.534601 7.363239 28 C 6.071600 8.466956 7.874996 11.877496 8.739436 29 C 6.522905 8.911626 8.507899 12.899063 9.517994 30 C 5.829130 8.135024 7.910537 12.682442 9.047152 31 C 4.500064 6.781970 6.560209 11.426546 7.714734 32 H 7.059085 8.501065 7.732393 10.104225 8.038270 33 H 5.474203 7.182825 7.017725 11.440508 8.010853 34 H 2.470609 4.214454 3.203808 7.088412 3.803003 35 H 2.117625 4.259869 4.326763 9.774129 5.691204 36 H 3.478433 1.076108 2.207417 6.598727 2.934284 37 H 4.825376 2.718520 2.721964 4.570571 2.155798 38 H 6.851485 5.050290 4.634634 2.667511 3.396655 39 H 6.157527 5.876035 4.619402 2.667717 3.397220 40 H 3.756289 4.032604 2.677011 4.580307 2.144386 41 H 4.848021 7.102755 6.268858 9.801714 6.920725 42 H 7.580101 9.971387 9.579908 13.921389 10.586451 43 H 6.474546 8.684549 8.601582 13.555189 9.809008 44 H 3.044647 4.662575 4.599621 9.535489 5.744045 45 H 2.631690 3.929785 3.455139 7.854378 4.314489 46 H 2.745164 4.782454 4.140537 8.473162 5.014456 47 H 2.699102 4.526520 4.395809 9.382179 5.560862 48 H 3.427873 5.713627 5.374999 10.150587 6.475086 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398729 0.000000 24 C 2.782772 2.421630 1.397490 0.000000 25 C 2.409156 2.782542 2.404172 1.382320 0.000000 26 C 8.015566 9.053936 8.999723 7.885245 6.674629 27 C 8.706755 9.619124 9.369614 8.139327 7.047018 28 C 10.083740 11.000611 10.733173 9.484545 8.413114 29 C 10.820435 11.834062 11.694415 10.505347 9.356621 30 C 10.279608 11.387090 11.407789 10.316693 9.085833 31 C 8.923609 10.050474 10.126584 9.085124 7.826126 32 H 8.965358 9.529025 9.243461 8.345560 7.704773 33 H 8.978249 10.028591 10.214817 9.380488 8.252733 34 H 5.149421 6.027776 5.844304 4.703567 3.518121 35 H 6.802450 8.064191 8.377853 7.511513 6.139679 36 H 2.909867 4.235156 5.267307 5.289007 4.294267 37 H 1.080595 2.125993 3.378670 3.863239 3.393426 38 H 2.140089 1.080150 2.152043 3.399719 3.862674 39 H 3.863040 3.400032 2.151018 1.080278 2.141447 40 H 3.386411 3.862158 3.383975 2.136477 1.079650 41 H 8.286577 9.087282 8.705635 7.418929 6.424047 42 H 11.894999 12.899966 12.734556 11.526080 10.397065 43 H 10.990442 12.148136 12.253607 11.212475 9.951780 44 H 6.707919 7.877681 8.206702 7.445620 6.197787 45 H 5.310363 6.355917 6.568143 5.796754 4.630976 46 H 6.362813 7.338531 7.212666 6.061724 4.842017 47 H 6.749258 7.894687 8.044701 7.085043 5.784468 48 H 7.780742 8.868366 8.852780 7.736741 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817426 2.425217 1.382137 0.000000 30 C 2.437817 2.783550 2.376701 1.387990 0.000000 31 C 1.390002 2.373277 2.711019 2.385951 1.380405 32 H 5.139015 5.138047 5.713466 6.260343 6.255887 33 H 3.393466 4.306859 4.736443 4.447889 3.557576 34 H 3.181755 3.591553 4.973209 5.854979 5.614919 35 H 2.709640 3.938197 4.876653 4.949765 4.038841 36 H 7.235001 8.256657 9.528901 9.938488 9.113454 37 H 8.326208 9.154283 10.513632 11.135707 10.472678 38 H 10.034538 10.646555 12.028950 12.830337 12.335224 39 H 8.101297 8.173124 9.470034 10.584979 10.536368 40 H 5.845861 6.097967 7.446175 8.444963 8.270387 41 H 2.141694 1.078126 2.141739 3.396441 3.861581 42 H 3.896814 3.396514 2.140640 1.079625 2.158281 43 H 3.400979 3.862812 3.370996 2.159109 1.079828 44 H 2.898800 4.197548 5.176111 5.236885 4.263344 45 H 3.443765 4.433338 5.668862 6.124762 5.451777 46 H 3.360046 3.611776 4.716675 5.485286 5.324362 47 H 3.995972 4.611114 5.522661 5.913017 5.448154 48 H 2.664148 3.038906 3.795326 4.214936 3.949907 31 32 33 34 35 31 C 0.000000 32 H 5.718137 0.000000 33 H 2.931728 4.152732 0.000000 34 H 4.416220 5.387802 5.245919 0.000000 35 H 2.804192 7.004716 4.399329 3.488920 0.000000 36 H 7.763599 9.348456 8.016956 5.250820 5.199752 37 H 9.098596 9.414077 9.050777 5.696950 6.828779 38 H 10.984063 10.350258 10.832961 7.057772 8.936616 39 H 9.377548 8.349945 9.752985 4.964090 8.038099 40 H 7.067435 7.169672 7.724805 2.691300 5.585029 41 H 3.358316 5.064813 5.006099 3.154310 4.414026 42 H 3.376734 6.943982 5.221650 6.904316 5.947108 43 H 2.129375 6.934649 3.784795 6.532454 4.530394 44 H 2.971874 5.153341 2.541455 3.533677 2.451237 45 H 4.131009 4.682114 3.705324 2.395312 3.255534 46 H 4.353274 7.438464 6.391728 2.553101 3.054028 47 H 4.500958 8.579763 6.691613 3.837542 2.508617 48 H 3.199583 7.595482 5.774720 3.652754 2.478191 36 37 38 39 40 36 H 0.000000 37 H 2.263696 0.000000 38 H 4.686247 2.449369 0.000000 39 H 6.303976 4.943485 4.291451 0.000000 40 H 4.768684 4.285771 4.942301 2.466036 0.000000 41 H 8.176009 8.844885 10.138412 7.348750 5.423001 42 H 10.993690 12.213713 13.901013 11.567003 9.466485 43 H 9.610216 11.098942 13.062588 11.485907 9.182582 44 H 5.522607 6.719330 8.685088 7.983266 5.777330 45 H 4.826427 5.502910 7.206474 6.318611 4.272364 46 H 5.800070 6.802257 8.358612 6.287292 3.970770 47 H 5.429689 6.936715 8.818388 7.499633 5.132939 48 H 6.718213 8.072455 9.857072 7.990520 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517423 0.000000 44 H 4.657504 6.246350 4.715468 0.000000 45 H 4.478288 7.181646 6.118511 1.767101 0.000000 46 H 3.371591 6.436958 6.187940 4.651610 4.331816 47 H 4.720293 6.816465 6.074752 4.766778 4.906353 48 H 3.315854 5.104038 4.705322 4.427657 4.776920 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768904 1.766970 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): 0.2389122 0.0704132 0.0657428 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6406025443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6007507001 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.87D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2809 1482. Error on total polarization charges = 0.02192 SCF Done: E(RPW6B95D3) = -1797.97490133 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12135854D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2380 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2809 1482. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 13 New state 9 was old state 14 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 9 New state 8 was old state 6 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 148 NMult 146 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7342 1.2076 -1.5963 7.0136 0.7209 2 -0.1472 -0.2219 0.6894 0.5462 0.0621 3 -0.2175 0.2836 -0.4665 0.3454 0.0415 4 -0.0092 -0.3978 0.6366 0.5635 0.0682 5 -0.3188 0.4540 -0.7879 0.9286 0.1174 6 0.1016 0.0240 -0.1417 0.0310 0.0039 7 -0.3196 0.1378 0.0619 0.1249 0.0165 8 -0.2980 0.0132 0.1747 0.1195 0.0159 9 0.6615 -0.4409 0.1301 0.6489 0.0867 10 0.0698 0.1140 -0.5803 0.3546 0.0478 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2702 -0.1880 0.2486 0.1701 0.7356 2 0.0261 0.0384 -0.1190 0.0163 0.0638 3 0.0395 -0.0517 0.0854 0.0115 0.0426 4 0.0031 0.0732 -0.1181 0.0193 0.0709 5 0.0612 -0.0874 0.1521 0.0345 0.1214 6 -0.0192 -0.0053 0.0283 0.0012 0.0042 7 0.0639 -0.0281 -0.0126 0.0050 0.0169 8 0.0596 -0.0038 -0.0355 0.0048 0.0161 9 -0.1343 0.0888 -0.0265 0.0266 0.0885 10 -0.0151 -0.0255 0.1179 0.0148 0.0488 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0573 4.4181 -3.1794 2 -2.3076 -0.3067 -0.5553 3 1.8592 0.8040 -0.4542 4 -2.9254 -0.9503 -0.3725 5 3.1663 0.9118 -0.8531 6 0.2821 -0.8688 -0.0021 7 0.6065 1.1155 -0.3904 8 -0.4844 0.8822 -0.9308 9 -2.0812 -2.9324 1.4208 10 1.6449 -0.2080 0.1855 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0047 -4.6032 8.1594 3.0170 4.8935 -0.1272 2 -0.2677 1.1683 -2.9349 0.5174 0.2860 -1.2050 3 0.1789 -1.3919 2.1747 0.3307 0.7774 0.4562 4 -0.7654 2.1641 -1.6736 0.5141 -0.1432 -1.0770 5 0.1944 -2.5544 3.2500 0.7110 1.0075 1.3526 6 -0.0943 -0.6153 -1.0313 0.1617 -0.7962 1.4672 7 0.2467 -0.6253 -0.3913 0.7665 1.0743 -0.7222 8 0.1466 0.0259 -0.7068 0.7216 0.7021 -0.7347 9 -0.4031 2.1520 -0.4286 -1.3213 -2.4259 1.0100 10 0.0589 -0.6609 3.3877 -0.3521 0.0119 1.1302 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 112.3746 142.1937 -181.9209 24.2158 89.73 2 -37.8509 74.4509 -61.3464 -8.2488 91.12 3 -23.3790 47.7593 -51.6235 -9.0810 91.79 4 -147.6417 179.9033 -167.0040 -44.9141 94.61 5 -24.7040 71.7456 -105.7925 -19.5836 91.43 6 9.1263 -71.0580 58.6222 -1.1031 91.61 7 -10.5047 12.7683 41.7928 14.6855 82.47 8 11.9392 -24.8608 15.7819 0.9534 89.51 9 -83.9886 125.7145 -107.2730 -21.8490 91.69 10 -24.5937 37.4996 -4.8837 2.6741 89.35 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7428.3537 -3772.7627 -3588.9411 22.2166 2 -240.2389 -48.1214 270.7083 -5.8840 3 285.9828 -161.2483 -149.8373 -8.3676 4 -19.1263 -267.3238 167.6869 -39.5877 5 713.7449 -292.7462 -475.3432 -18.1148 6 -20.2644 14.7423 -0.2089 -1.9104 7 137.0652 -108.6610 17.0937 15.1659 8 -102.0639 -8.2259 114.9654 1.5585 9 973.5489 -914.2963 -130.6928 -23.8134 10 -81.1597 16.7603 76.1037 3.9014 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4685 -0.2270 -0.3968 1.0923 0.7282 2 -0.0038 -0.0085 -0.0821 0.0944 0.0630 3 -0.0086 -0.0146 -0.0398 0.0631 0.0420 4 -0.0000 -0.0291 -0.0752 0.1043 0.0695 5 -0.0195 -0.0397 -0.1199 0.1790 0.1193 6 -0.0019 -0.0001 -0.0040 0.0061 0.0041 7 -0.0204 -0.0039 -0.0008 0.0251 0.0167 8 -0.0178 -0.0001 -0.0062 0.0240 0.0160 9 -0.0888 -0.0392 -0.0034 0.1314 0.0876 10 -0.0011 -0.0029 -0.0684 0.0724 0.0483 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1951 eV 295.54 nm f=0.7209 =0.000 113 -> 114 0.69891 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82073260 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6428 eV 267.05 nm f=0.0621 =0.000 109 -> 114 0.38420 113 -> 115 0.52395 113 -> 116 -0.16335 113 -> 117 -0.17514 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9066 eV 252.69 nm f=0.0415 =0.000 112 -> 114 0.68483 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9401 eV 250.97 nm f=0.0682 =0.000 109 -> 114 -0.38960 113 -> 115 0.42865 113 -> 117 0.33068 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1597 eV 240.29 nm f=0.1174 =0.000 108 -> 114 0.10487 110 -> 118 0.12174 111 -> 114 0.55539 112 -> 114 -0.12368 112 -> 115 0.18097 112 -> 116 0.28107 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1702 eV 239.80 nm f=0.0039 =0.000 110 -> 118 0.19525 111 -> 114 -0.37772 112 -> 115 0.24573 112 -> 116 0.43882 113 -> 116 -0.13636 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3911 eV 229.98 nm f=0.0165 =0.000 103 -> 114 -0.11534 106 -> 114 0.29153 106 -> 115 0.12323 107 -> 114 0.45765 107 -> 115 0.18845 109 -> 114 0.15358 110 -> 114 0.12485 113 -> 117 0.14061 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4305 eV 228.31 nm f=0.0159 =0.000 112 -> 116 0.10718 113 -> 116 0.58590 113 -> 117 -0.11011 113 -> 119 -0.11055 113 -> 120 0.21345 113 -> 122 0.11361 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4531 eV 227.36 nm f=0.0867 =0.000 106 -> 114 0.13818 108 -> 114 -0.23072 109 -> 114 -0.21626 110 -> 114 0.43915 111 -> 114 0.10598 113 -> 116 -0.12078 113 -> 117 -0.30968 113 -> 120 0.11409 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5007 eV 225.40 nm f=0.0478 =0.000 107 -> 114 0.15304 108 -> 114 0.14498 109 -> 114 -0.10693 110 -> 114 -0.27731 113 -> 116 -0.22788 113 -> 119 -0.26361 113 -> 120 0.38931 113 -> 122 0.17132 113 -> 123 0.10925 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27796 -24.90064 -24.89302 -19.30165 -14.55759 Alpha occ. eigenvalues -- -14.49400 -14.48316 -14.47281 -14.46278 -10.39600 Alpha occ. eigenvalues -- -10.39276 -10.38910 -10.38150 -10.36656 -10.35384 Alpha occ. eigenvalues -- -10.35026 -10.34933 -10.34865 -10.34652 -10.34054 Alpha occ. eigenvalues -- -10.33631 -10.33246 -10.33154 -10.32615 -10.32574 Alpha occ. eigenvalues -- -10.32075 -10.31877 -10.31866 -10.31624 -10.31599 Alpha occ. eigenvalues -- -10.29035 -8.09161 -6.02727 -6.02386 -6.02151 Alpha occ. eigenvalues -- -1.28520 -1.27996 -1.12548 -1.08275 -1.02020 Alpha occ. eigenvalues -- -0.95413 -0.94721 -0.91801 -0.91704 -0.88512 Alpha occ. eigenvalues -- -0.86189 -0.84513 -0.83571 -0.81223 -0.80054 Alpha occ. eigenvalues -- -0.79383 -0.77610 -0.76386 -0.70772 -0.69283 Alpha occ. eigenvalues -- -0.67680 -0.66958 -0.66115 -0.65951 -0.63973 Alpha occ. eigenvalues -- -0.62853 -0.62109 -0.59338 -0.59125 -0.57888 Alpha occ. eigenvalues -- -0.57317 -0.56741 -0.55458 -0.54931 -0.53088 Alpha occ. eigenvalues -- -0.52098 -0.51669 -0.50853 -0.50651 -0.50014 Alpha occ. eigenvalues -- -0.49067 -0.48649 -0.47955 -0.47739 -0.47033 Alpha occ. eigenvalues -- -0.46260 -0.46173 -0.46027 -0.45560 -0.44897 Alpha occ. eigenvalues -- -0.44367 -0.43434 -0.43370 -0.43062 -0.42008 Alpha occ. eigenvalues -- -0.41102 -0.40721 -0.40304 -0.39702 -0.39281 Alpha occ. eigenvalues -- -0.38864 -0.38700 -0.38120 -0.37625 -0.36930 Alpha occ. eigenvalues -- -0.36541 -0.36392 -0.33136 -0.32379 -0.31715 Alpha occ. eigenvalues -- -0.31496 -0.31310 -0.30907 -0.29573 -0.29316 Alpha occ. eigenvalues -- -0.28490 -0.27064 -0.25368 Alpha virt. eigenvalues -- -0.07226 -0.04167 -0.03136 -0.02271 -0.01432 Alpha virt. eigenvalues -- -0.00848 -0.00500 -0.00263 0.00412 0.00681 Alpha virt. eigenvalues -- 0.00983 0.01263 0.01685 0.01942 0.02426 Alpha virt. eigenvalues -- 0.02509 0.02728 0.02823 0.02875 0.03195 Alpha virt. eigenvalues -- 0.03414 0.03862 0.04514 0.04716 0.04985 Alpha virt. eigenvalues -- 0.05292 0.05609 0.05646 0.05805 0.06382 Alpha virt. eigenvalues -- 0.06602 0.06879 0.07012 0.07770 0.07938 Alpha virt. eigenvalues -- 0.08102 0.08341 0.08762 0.08970 0.09390 Alpha virt. eigenvalues -- 0.09448 0.09724 0.10214 0.10538 0.10850 Alpha virt. eigenvalues -- 0.10915 0.11067 0.11206 0.11330 0.11693 Alpha virt. eigenvalues -- 0.11912 0.12175 0.12327 0.12369 0.12589 Alpha virt. eigenvalues -- 0.12709 0.12919 0.13210 0.13279 0.13504 Alpha virt. eigenvalues -- 0.13712 0.13804 0.13969 0.14198 0.14467 Alpha virt. eigenvalues -- 0.14602 0.14672 0.14929 0.15138 0.15217 Alpha virt. eigenvalues -- 0.15418 0.15671 0.16009 0.16058 0.16408 Alpha virt. eigenvalues -- 0.16519 0.16606 0.17054 0.17321 0.17476 Alpha virt. eigenvalues -- 0.17659 0.17865 0.18017 0.18169 0.18330 Alpha virt. eigenvalues -- 0.18372 0.18600 0.18865 0.19144 0.19387 Alpha virt. eigenvalues -- 0.19512 0.19727 0.20024 0.20400 0.20740 Alpha virt. eigenvalues -- 0.20863 0.21060 0.21164 0.21521 0.21874 Alpha virt. eigenvalues -- 0.21972 0.22566 0.22805 0.22932 0.23267 Alpha virt. eigenvalues -- 0.23328 0.23599 0.23770 0.24222 0.24382 Alpha virt. eigenvalues -- 0.24536 0.24696 0.24894 0.25156 0.25363 Alpha virt. eigenvalues -- 0.25469 0.25906 0.26237 0.26314 0.26556 Alpha virt. eigenvalues -- 0.26683 0.26807 0.26862 0.27144 0.27281 Alpha virt. eigenvalues -- 0.27363 0.27655 0.27843 0.28159 0.28351 Alpha virt. eigenvalues -- 0.28595 0.28738 0.29046 0.29239 0.29354 Alpha virt. eigenvalues -- 0.29561 0.29777 0.30048 0.30302 0.30852 Alpha virt. eigenvalues -- 0.30966 0.31220 0.31448 0.31630 0.31697 Alpha virt. eigenvalues -- 0.31935 0.32201 0.32417 0.32763 0.33145 Alpha virt. eigenvalues -- 0.33361 0.33494 0.33851 0.34228 0.34540 Alpha virt. eigenvalues -- 0.34698 0.34875 0.35325 0.35728 0.35938 Alpha virt. eigenvalues -- 0.36193 0.36340 0.36852 0.36958 0.37438 Alpha virt. eigenvalues -- 0.37844 0.38303 0.38508 0.38792 0.38905 Alpha virt. eigenvalues -- 0.39234 0.39412 0.39721 0.40156 0.40711 Alpha virt. eigenvalues -- 0.40835 0.41435 0.41593 0.41792 0.41894 Alpha virt. eigenvalues -- 0.42166 0.42425 0.42578 0.43128 0.43411 Alpha virt. eigenvalues -- 0.43842 0.44571 0.44814 0.45003 0.45389 Alpha virt. eigenvalues -- 0.45474 0.45950 0.46087 0.46583 0.46841 Alpha virt. eigenvalues -- 0.46984 0.47363 0.47673 0.48122 0.48557 Alpha virt. eigenvalues -- 0.49042 0.49241 0.49305 0.49383 0.49723 Alpha virt. eigenvalues -- 0.50341 0.50496 0.50811 0.51278 0.51618 Alpha virt. eigenvalues -- 0.51954 0.52052 0.52202 0.52767 0.53443 Alpha virt. eigenvalues -- 0.53671 0.53771 0.54498 0.54912 0.55155 Alpha virt. eigenvalues -- 0.55872 0.56203 0.56484 0.56655 0.56893 Alpha virt. eigenvalues -- 0.56948 0.57797 0.58476 0.58724 0.58860 Alpha virt. eigenvalues -- 0.59558 0.59636 0.60025 0.60387 0.60665 Alpha virt. eigenvalues -- 0.60995 0.61352 0.61758 0.61879 0.62028 Alpha virt. eigenvalues -- 0.62709 0.62883 0.63197 0.63463 0.63627 Alpha virt. eigenvalues -- 0.64023 0.64335 0.64744 0.64915 0.65442 Alpha virt. eigenvalues -- 0.66025 0.66409 0.66536 0.66832 0.66949 Alpha virt. eigenvalues -- 0.67247 0.67821 0.68088 0.68529 0.68734 Alpha virt. eigenvalues -- 0.69182 0.69760 0.69811 0.70256 0.70390 Alpha virt. eigenvalues -- 0.70921 0.71061 0.71190 0.72049 0.72187 Alpha virt. eigenvalues -- 0.72241 0.72625 0.73048 0.73623 0.73797 Alpha virt. eigenvalues -- 0.74263 0.74361 0.74783 0.74902 0.75229 Alpha virt. eigenvalues -- 0.75527 0.75849 0.76228 0.76660 0.77141 Alpha virt. eigenvalues -- 0.77353 0.77629 0.77670 0.78243 0.78439 Alpha virt. eigenvalues -- 0.78576 0.78848 0.79388 0.79721 0.80077 Alpha virt. eigenvalues -- 0.80570 0.80772 0.81443 0.81535 0.81859 Alpha virt. eigenvalues -- 0.82137 0.82510 0.83023 0.83444 0.83670 Alpha virt. eigenvalues -- 0.83795 0.84030 0.84268 0.84849 0.85125 Alpha virt. eigenvalues -- 0.85415 0.85690 0.85957 0.86682 0.87763 Alpha virt. eigenvalues -- 0.87794 0.88079 0.88344 0.88595 0.88998 Alpha virt. eigenvalues -- 0.89236 0.89560 0.89738 0.89907 0.90049 Alpha virt. eigenvalues -- 0.90385 0.90568 0.91037 0.91206 0.91562 Alpha virt. eigenvalues -- 0.92245 0.92257 0.92353 0.93173 0.93535 Alpha virt. eigenvalues -- 0.93872 0.94313 0.94392 0.94814 0.95070 Alpha virt. eigenvalues -- 0.95666 0.95940 0.96212 0.96782 0.96844 Alpha virt. eigenvalues -- 0.97096 0.97935 0.98002 0.98249 0.98906 Alpha virt. eigenvalues -- 0.99124 1.00074 1.00241 1.00587 1.00845 Alpha virt. eigenvalues -- 1.00964 1.01831 1.01889 1.02456 1.02871 Alpha virt. eigenvalues -- 1.03479 1.03945 1.04259 1.04338 1.04888 Alpha virt. eigenvalues -- 1.05179 1.05656 1.05822 1.06410 1.06737 Alpha virt. eigenvalues -- 1.07511 1.07785 1.08211 1.08944 1.09237 Alpha virt. eigenvalues -- 1.10321 1.10581 1.10878 1.11202 1.11547 Alpha virt. eigenvalues -- 1.12203 1.12519 1.13358 1.13531 1.13894 Alpha virt. eigenvalues -- 1.14148 1.14571 1.15437 1.16153 1.16873 Alpha virt. eigenvalues -- 1.17195 1.17947 1.18284 1.18715 1.19371 Alpha virt. eigenvalues -- 1.19511 1.20648 1.20914 1.21078 1.21625 Alpha virt. eigenvalues -- 1.21727 1.22366 1.22578 1.23060 1.23504 Alpha virt. eigenvalues -- 1.24548 1.24640 1.25300 1.25590 1.26514 Alpha virt. eigenvalues -- 1.27648 1.27712 1.28322 1.28593 1.29005 Alpha virt. eigenvalues -- 1.29878 1.30299 1.31112 1.31442 1.32021 Alpha virt. eigenvalues -- 1.32509 1.33380 1.33711 1.34305 1.35044 Alpha virt. eigenvalues -- 1.35582 1.35662 1.35936 1.36065 1.36985 Alpha virt. eigenvalues -- 1.37697 1.38427 1.38973 1.39956 1.40725 Alpha virt. eigenvalues -- 1.41381 1.41699 1.42116 1.42557 1.43354 Alpha virt. eigenvalues -- 1.43708 1.44055 1.44433 1.45097 1.45202 Alpha virt. eigenvalues -- 1.45388 1.45741 1.46523 1.47497 1.47712 Alpha virt. eigenvalues -- 1.47789 1.48811 1.49535 1.50610 1.51581 Alpha virt. eigenvalues -- 1.51981 1.52543 1.52669 1.53223 1.53981 Alpha virt. eigenvalues -- 1.54471 1.54836 1.55002 1.55888 1.56854 Alpha virt. eigenvalues -- 1.56881 1.58379 1.58496 1.59734 1.60768 Alpha virt. eigenvalues -- 1.61734 1.61994 1.62526 1.63592 1.64469 Alpha virt. eigenvalues -- 1.65337 1.66027 1.66745 1.67768 1.68177 Alpha virt. eigenvalues -- 1.69159 1.69863 1.70656 1.70897 1.71970 Alpha virt. eigenvalues -- 1.72439 1.72967 1.74103 1.74711 1.75228 Alpha virt. eigenvalues -- 1.76345 1.76887 1.77632 1.78300 1.78989 Alpha virt. eigenvalues -- 1.79630 1.80529 1.80905 1.81610 1.82890 Alpha virt. eigenvalues -- 1.83345 1.84892 1.85278 1.86315 1.88561 Alpha virt. eigenvalues -- 1.88963 1.89112 1.89656 1.90186 1.90801 Alpha virt. eigenvalues -- 1.91699 1.92777 1.93722 1.95179 1.96437 Alpha virt. eigenvalues -- 1.96778 1.98148 1.99390 2.00089 2.00940 Alpha virt. eigenvalues -- 2.01175 2.02176 2.03269 2.03752 2.05106 Alpha virt. eigenvalues -- 2.05458 2.05596 2.06282 2.06915 2.08481 Alpha virt. eigenvalues -- 2.09188 2.09549 2.10435 2.11037 2.11598 Alpha virt. eigenvalues -- 2.12548 2.14341 2.15310 2.16168 2.16568 Alpha virt. eigenvalues -- 2.17457 2.18049 2.19533 2.20096 2.21024 Alpha virt. eigenvalues -- 2.22536 2.24298 2.25942 2.26543 2.28288 Alpha virt. eigenvalues -- 2.28702 2.29352 2.30633 2.31389 2.31850 Alpha virt. eigenvalues -- 2.32320 2.35403 2.35952 2.37119 2.37734 Alpha virt. eigenvalues -- 2.39717 2.40336 2.41161 2.42365 2.43501 Alpha virt. eigenvalues -- 2.44365 2.44632 2.46568 2.47006 2.47518 Alpha virt. eigenvalues -- 2.48696 2.50204 2.51818 2.52375 2.54208 Alpha virt. eigenvalues -- 2.54483 2.55595 2.55716 2.56758 2.57483 Alpha virt. eigenvalues -- 2.58438 2.58814 2.60936 2.61688 2.63122 Alpha virt. eigenvalues -- 2.64681 2.65161 2.66876 2.67474 2.69445 Alpha virt. eigenvalues -- 2.69639 2.71878 2.73028 2.75529 2.76593 Alpha virt. eigenvalues -- 2.77961 2.78321 2.80020 2.81945 2.83816 Alpha virt. eigenvalues -- 2.84692 2.86050 2.87701 2.88883 2.89526 Alpha virt. eigenvalues -- 2.89614 2.89860 2.90982 2.91269 2.91989 Alpha virt. eigenvalues -- 2.92897 2.93605 2.94138 2.94605 2.95996 Alpha virt. eigenvalues -- 2.96133 2.96961 2.97265 2.98192 2.99597 Alpha virt. eigenvalues -- 3.01082 3.02242 3.03879 3.04480 3.05735 Alpha virt. eigenvalues -- 3.06471 3.07749 3.08097 3.09291 3.10383 Alpha virt. eigenvalues -- 3.10940 3.11972 3.13386 3.13692 3.14755 Alpha virt. eigenvalues -- 3.15106 3.15514 3.16141 3.18338 3.18522 Alpha virt. eigenvalues -- 3.19298 3.19690 3.21675 3.22502 3.23004 Alpha virt. eigenvalues -- 3.23677 3.24922 3.25394 3.26321 3.26692 Alpha virt. eigenvalues -- 3.27610 3.28119 3.29128 3.30115 3.30556 Alpha virt. eigenvalues -- 3.31440 3.32290 3.33015 3.33748 3.34390 Alpha virt. eigenvalues -- 3.34697 3.35896 3.36341 3.37417 3.38122 Alpha virt. eigenvalues -- 3.38720 3.39352 3.40075 3.40379 3.40547 Alpha virt. eigenvalues -- 3.40871 3.41292 3.42410 3.42606 3.43478 Alpha virt. eigenvalues -- 3.44138 3.44516 3.45246 3.45785 3.46743 Alpha virt. eigenvalues -- 3.47042 3.47554 3.48070 3.48589 3.49179 Alpha virt. eigenvalues -- 3.50231 3.51020 3.51350 3.51795 3.52381 Alpha virt. eigenvalues -- 3.53318 3.54000 3.54588 3.56335 3.56476 Alpha virt. eigenvalues -- 3.57074 3.57261 3.57615 3.58025 3.58224 Alpha virt. eigenvalues -- 3.58570 3.59095 3.59805 3.60364 3.61264 Alpha virt. eigenvalues -- 3.61461 3.61805 3.62371 3.63025 3.63212 Alpha virt. eigenvalues -- 3.63691 3.64489 3.65330 3.65745 3.66530 Alpha virt. eigenvalues -- 3.67540 3.67986 3.68373 3.68928 3.69193 Alpha virt. eigenvalues -- 3.69861 3.70544 3.71681 3.72216 3.72336 Alpha virt. eigenvalues -- 3.73118 3.74585 3.75146 3.75306 3.75947 Alpha virt. eigenvalues -- 3.76520 3.77799 3.78075 3.79558 3.80426 Alpha virt. eigenvalues -- 3.80787 3.81673 3.82724 3.83690 3.84081 Alpha virt. eigenvalues -- 3.84406 3.85474 3.86374 3.87002 3.87881 Alpha virt. eigenvalues -- 3.89194 3.89978 3.91029 3.91240 3.92040 Alpha virt. eigenvalues -- 3.92873 3.94476 3.95260 3.96617 3.98602 Alpha virt. eigenvalues -- 3.99887 4.00307 4.01925 4.02381 4.03241 Alpha virt. eigenvalues -- 4.03895 4.05220 4.05568 4.06644 4.07470 Alpha virt. eigenvalues -- 4.07807 4.08457 4.08818 4.10751 4.11413 Alpha virt. eigenvalues -- 4.12839 4.12936 4.14497 4.15532 4.17001 Alpha virt. eigenvalues -- 4.17591 4.19156 4.19974 4.21607 4.22570 Alpha virt. eigenvalues -- 4.23360 4.25392 4.28079 4.31992 4.32303 Alpha virt. eigenvalues -- 4.35197 4.38860 4.39658 4.42867 4.50033 Alpha virt. eigenvalues -- 4.51461 4.51808 4.54593 4.56215 4.58515 Alpha virt. eigenvalues -- 4.65766 4.67248 4.68515 4.74846 4.78320 Alpha virt. eigenvalues -- 4.79994 4.81422 4.81676 4.85409 4.86971 Alpha virt. eigenvalues -- 4.88511 4.94438 4.97935 5.01536 5.03030 Alpha virt. eigenvalues -- 5.04141 5.06785 5.07878 5.09558 5.10226 Alpha virt. eigenvalues -- 5.10451 5.13520 5.15000 5.16158 5.17208 Alpha virt. eigenvalues -- 5.20268 5.21595 5.25632 5.27745 5.28879 Alpha virt. eigenvalues -- 5.32651 5.34698 5.37510 5.39927 5.45727 Alpha virt. eigenvalues -- 5.52452 5.53510 5.59800 5.63712 5.70926 Alpha virt. eigenvalues -- 5.73569 5.79190 5.94675 5.98389 6.40007 Alpha virt. eigenvalues -- 6.50399 6.55200 6.67715 6.81365 6.88461 Alpha virt. eigenvalues -- 6.99086 7.11639 7.16718 7.27914 7.49844 Alpha virt. eigenvalues -- 8.19613 8.22111 8.23446 8.23639 8.26334 Alpha virt. eigenvalues -- 8.26723 8.31450 8.31820 8.33235 8.34516 Alpha virt. eigenvalues -- 8.36360 8.37810 8.38691 8.40064 8.40892 Alpha virt. eigenvalues -- 8.43404 8.45549 8.46281 8.46919 8.47952 Alpha virt. eigenvalues -- 8.48473 8.49270 8.51506 8.51746 8.52657 Alpha virt. eigenvalues -- 8.53525 8.53737 8.54861 8.56904 8.58193 Alpha virt. eigenvalues -- 8.62251 8.62351 8.63371 8.66228 8.66505 Alpha virt. eigenvalues -- 8.66647 8.67214 8.70013 8.71631 8.72222 Alpha virt. eigenvalues -- 8.73210 8.74571 8.74811 8.77213 8.79105 Alpha virt. eigenvalues -- 8.81029 8.81359 8.83911 8.86635 8.87188 Alpha virt. eigenvalues -- 8.88955 8.94085 9.08959 9.16413 9.19935 Alpha virt. eigenvalues -- 9.23614 9.26177 9.29111 9.51408 9.59078 Alpha virt. eigenvalues -- 9.76664 9.81247 17.42142 17.82823 17.93794 Alpha virt. eigenvalues -- 23.76421 23.79433 23.93195 23.98037 24.04943 Alpha virt. eigenvalues -- 24.07027 24.08530 24.08901 24.10024 24.12418 Alpha virt. eigenvalues -- 24.13467 24.14243 24.15194 24.17014 24.20519 Alpha virt. eigenvalues -- 24.23022 24.23324 24.26063 24.26933 24.30934 Alpha virt. eigenvalues -- 24.31446 24.35330 35.67448 35.69408 35.81259 Alpha virt. eigenvalues -- 35.82827 35.94021 50.25855 66.95686 67.01480 Alpha virt. eigenvalues -- 189.57126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 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-0.003199 -0.000005 -0.019030 0.020078 0.016535 18 C 2.380389 0.007825 0.000030 -0.037133 -0.008168 -0.044782 19 C -0.013526 -0.000000 -0.000000 0.000120 -0.000016 0.000190 20 C 0.311495 0.000009 -0.000001 0.003428 0.001780 -0.001525 21 C -0.262639 -0.000017 0.000000 0.000572 0.000406 0.001455 22 C -0.010282 -0.000002 -0.000000 0.001601 -0.000484 0.000100 23 C -0.040509 -0.000002 -0.000000 0.000121 0.000056 0.000854 24 C -0.053798 -0.000006 0.000001 -0.006693 -0.000956 0.005676 25 C 0.301891 0.000038 -0.000002 0.014540 -0.002367 -0.002230 26 C -0.184758 -0.031047 -0.061517 -0.096619 -0.082809 0.494068 27 C 0.007865 0.000252 -0.117546 -0.043598 0.171018 0.148423 28 C 0.030278 -0.010362 0.301684 0.042771 0.004068 -0.095525 29 C -0.013797 0.074876 -0.156638 0.039938 0.027549 0.070635 30 C -0.020085 -0.015249 0.034033 0.010592 0.143222 -0.019909 31 C -0.152550 0.114403 0.015481 -0.006139 0.216844 0.087443 32 H -0.000081 0.000017 -0.000194 -0.000792 0.026809 -0.049931 33 H 0.001139 0.019141 -0.000283 -0.001403 -0.074632 -0.003232 34 H 0.011896 -0.000582 0.000952 0.098328 -0.042810 0.069613 35 H -0.120547 0.026019 0.000468 -0.010953 -0.024879 -0.014852 36 H -0.198559 -0.000065 -0.000000 -0.000549 -0.000564 0.000103 37 H 0.014559 0.000004 0.000000 0.000130 0.000125 -0.000021 38 H 0.000385 -0.000000 0.000000 0.000008 -0.000004 0.000004 39 H 0.000634 0.000000 0.000000 -0.000033 0.000023 0.000015 40 H 0.000771 0.000060 -0.000025 0.003253 0.001606 -0.004060 41 H -0.003602 -0.001793 -0.023032 -0.019830 -0.007813 -0.001756 42 H -0.000084 -0.001301 -0.017642 -0.000362 -0.001102 0.000556 43 H 0.001087 -0.024545 -0.001609 -0.000222 0.000183 -0.001816 44 H -0.055399 -0.039503 -0.000081 0.015591 0.106639 0.043659 45 H -0.047759 0.001298 0.000076 0.000871 -0.064628 0.039359 46 H 0.005835 -0.001528 0.001091 -0.010422 -0.000130 0.001058 47 H -0.002427 -0.000854 -0.000291 0.001494 -0.001268 -0.000581 48 H -0.001103 0.001105 -0.003162 0.009482 0.003560 0.000475 7 8 9 10 11 12 1 S 0.000531 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0.003755 -0.001445 -0.338400 18 C 0.000428 -0.137677 -0.002776 -0.004783 0.011751 0.241202 19 C -0.000001 -0.000921 -0.132249 0.000033 -0.000013 -0.000499 20 C -0.000049 -0.222694 0.025948 -0.001200 0.001347 -0.014060 21 C -0.000014 -0.105749 0.001162 0.000147 0.000218 -0.044189 22 C 0.000001 -0.037482 -0.047836 -0.000054 -0.000103 0.000672 23 C -0.000001 0.016319 0.518501 0.000086 -0.000069 -0.002244 24 C 0.000014 0.069610 -0.025681 0.000953 -0.000440 -0.023062 25 C 0.000065 0.129684 -0.000147 0.000329 -0.000713 0.082075 26 C 0.011836 0.065689 -0.000002 0.035462 0.111547 -2.190125 27 C -0.018198 0.011414 0.000000 0.026089 0.085245 -1.685005 28 C 0.011282 -0.000892 0.000000 -0.024391 -0.090078 0.801941 29 C -0.001677 0.002794 -0.000000 0.017846 0.081667 -0.563532 30 C -0.028252 -0.009458 0.000000 0.003979 0.094454 -0.784353 31 C -0.003384 -0.000670 -0.000000 0.008403 -0.019777 -1.555641 32 H -0.023968 -0.000229 0.000000 0.406201 -0.030563 0.021741 33 H 0.002455 -0.000326 -0.000000 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0.005835 -0.002427 -0.001103 2 F -0.024545 -0.039503 0.001298 -0.001528 -0.000854 0.001105 3 F -0.001609 -0.000081 0.000076 0.001091 -0.000291 -0.003162 4 O -0.000222 0.015591 0.000871 -0.010422 0.001494 0.009482 5 N 0.000183 0.106639 -0.064628 -0.000130 -0.001268 0.003560 6 N -0.001816 0.043659 0.039359 0.001058 -0.000581 0.000475 7 N -0.000262 -0.011894 0.006180 -0.000067 0.000028 -0.000010 8 N -0.000130 0.022163 -0.019783 -0.017563 0.009195 0.004719 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000215 0.000418 -0.009999 -0.000496 0.000065 -0.000094 11 C -0.000148 0.035588 0.013442 0.002497 -0.000803 -0.001575 12 C 0.008651 -0.183590 0.172039 -0.021672 -0.001974 -0.014972 13 C 0.010377 -0.079590 0.197871 -0.009281 -0.016000 -0.002235 14 C -0.002347 -0.009075 -0.048713 0.037660 -0.103382 -0.138026 15 C 0.002005 0.063616 -0.067506 0.312945 0.568842 0.509729 16 C -0.003081 0.007746 0.011334 0.001311 -0.010084 -0.054885 17 C -0.000166 0.051837 0.015079 -0.019047 0.011715 -0.005409 18 C -0.000386 -0.055129 -0.032735 0.013053 -0.046366 -0.011099 19 C -0.000000 0.000171 0.000285 0.000038 -0.000009 0.000010 20 C -0.000021 -0.004604 0.007533 -0.002134 -0.002435 0.001831 21 C -0.000014 -0.000374 -0.002588 0.002388 -0.001884 -0.000224 22 C -0.000000 -0.000829 -0.001354 0.000631 -0.000044 0.000070 23 C 0.000000 0.000312 0.004726 0.000709 -0.000266 0.000025 24 C 0.000002 0.003187 0.002962 -0.001116 0.001194 -0.000586 25 C 0.000009 -0.000303 -0.007882 0.007193 0.000572 -0.000500 26 C 0.008897 0.036400 0.074421 0.006441 0.021063 0.024720 27 C -0.000420 0.040409 0.018588 0.029833 -0.015960 0.032900 28 C 0.006270 -0.027472 -0.011487 0.017019 -0.011670 -0.038085 29 C -0.101520 0.016464 0.005655 -0.000728 0.000902 0.013173 30 C 0.337477 0.076523 -0.030199 -0.006330 0.003250 0.023197 31 C 0.038500 0.171888 -0.023247 -0.017677 0.015998 0.054900 32 H -0.000001 0.002014 -0.003592 0.000005 0.000003 -0.000060 33 H -0.003371 -0.045294 0.018373 0.000050 -0.000121 -0.000903 34 H -0.000130 -0.003695 0.019290 0.015993 -0.002072 0.000018 35 H -0.006407 -0.048435 0.011149 0.005239 -0.029096 -0.032546 36 H -0.000005 0.000951 -0.001295 -0.000935 0.000828 -0.000271 37 H 0.000000 0.000386 -0.001141 0.000394 -0.000250 0.000011 38 H -0.000000 -0.000021 -0.000063 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000194 -0.000030 -0.000015 40 H 0.000001 0.000305 -0.001835 -0.006495 0.001623 0.000521 41 H 0.001424 0.001811 -0.002543 -0.004409 0.001292 0.000996 42 H 0.003709 0.000252 -0.000023 -0.000079 0.000081 -0.000178 43 H 0.637068 -0.000139 0.000059 0.000234 0.000135 -0.000434 44 H -0.000139 0.789725 -0.118665 -0.000739 0.000850 0.003853 45 H 0.000059 -0.118665 0.710384 0.001446 -0.002157 -0.000765 46 H 0.000234 -0.000739 0.001446 0.606746 -0.021218 -0.042597 47 H 0.000135 0.000850 -0.002157 -0.021218 0.546131 0.002317 48 H -0.000434 0.003853 -0.000765 -0.042597 0.002317 0.584270 Mulliken charges: 1 1 S -0.672909 2 F -0.299160 3 F -0.319416 4 O -0.435893 5 N 0.642113 6 N -0.456493 7 N -0.429406 8 N 0.012247 9 N -0.320089 10 C 0.286585 11 C 0.215451 12 C -0.617594 13 C -0.341335 14 C -0.188346 15 C -0.518603 16 C 1.114179 17 C 0.583490 18 C -0.324080 19 C -0.682531 20 C 0.727488 21 C -0.181032 22 C -0.356966 23 C 0.969379 24 C -0.461039 25 C -0.012140 26 C 0.358004 27 C -0.134663 28 C -0.115970 29 C 0.084038 30 C -0.217742 31 C 0.285067 32 H 0.024237 33 H 0.019435 34 H 0.419769 35 H 0.147021 36 H 0.048962 37 H 0.046527 38 H 0.089220 39 H 0.099158 40 H 0.004063 41 H 0.081426 42 H 0.100415 43 H 0.090871 44 H 0.192047 45 H 0.168027 46 H 0.114693 47 H 0.083637 48 H 0.077857 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.672909 2 F -0.299160 3 F -0.319416 4 O -0.016125 5 N 0.642113 6 N -0.456493 7 N -0.429406 8 N 0.012247 9 N -0.320089 10 C 0.310822 11 C 0.234887 12 C -0.257520 13 C -0.341335 14 C -0.041325 15 C -0.242416 16 C 1.114179 17 C 0.632452 18 C -0.324080 19 C -0.682531 20 C 0.727488 21 C -0.134505 22 C -0.267746 23 C 0.969379 24 C -0.361881 25 C -0.008077 26 C 0.358004 27 C -0.053237 28 C -0.115970 29 C 0.184453 30 C -0.126871 31 C 0.285067 Electronic spatial extent (au): = 100076.9625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9130 Y= 0.8430 Z= -2.1415 Tot= 12.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4144 YY= -201.8948 ZZ= -229.2083 XY= -95.5385 XZ= -89.8271 YZ= 8.7145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7581 YY= 8.2777 ZZ= -19.0358 XY= -95.5385 XZ= -89.8271 YZ= 8.7145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.1079 YYY= -5309.9654 ZZZ= -3927.7802 XYY= -980.6583 XXY= -1643.8912 XXZ= -1201.7168 XZZ= -1005.7673 YZZ= -1437.0125 YYZ= -1068.0397 XYZ= -551.9792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.1654 YYYY= -98662.3173 ZZZZ= -59837.5176 XXXY= -1988.7038 XXXZ= -2564.6890 YYYX= -11420.8850 YYYZ= -26109.4747 ZZZX= -12334.3939 ZZZY= -22869.1321 XXYY= -15667.0944 XXZZ= -10779.3365 YYZZ= -20558.0647 XXYZ= -8222.2391 YYXZ= -4822.7674 ZZXY= -5358.4334 N-N= 3.134600750700D+03 E-N=-1.048121903057D+04 KE= 1.792863616963D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0, -2.902574,8.103131,6.706885\F,0,-1.698125,11.030782,3.033332\F,0,2.321 04,9.169917,-0.074345\O,0,1.177342,8.315325,4.492177\N,0,1.079684,11.2 86606,4.980815\N,0,2.365412,11.070291,5.325836\N,0,2.158763,13.024916, 4.21195\N,0,-0.480473,7.32629,6.51177\N,0,3.57696,4.014992,12.02869\C, 0,2.968358,12.140007,4.844445\C,0,0.977434,12.448237,4.315464\C,0,0.04 6926,10.31377,5.240817\C,0,0.063493,9.1336,4.239441\C,0,-1.258093,8.31 9204,4.395838\C,0,-1.262416,7.089521,3.487058\C,0,-1.42785,7.895331,5. 824281\C,0,-2.170523,7.374843,8.072253\C,0,-0.877189,7.027847,7.795468 \C,0,2.820681,4.525155,11.313145\C,0,0.069109,6.385339,8.712505\C,0,-0 .20931,6.270895,10.078626\C,0,0.686409,5.659986,10.93412\C,0,1.889787, 5.153223,10.432608\C,0,2.181297,5.264746,9.070418\C,0,1.275655,5.87539 7,8.22323\C,0,0.192689,9.629687,2.811838\C,0,1.221288,9.171727,1.99493 \C,0,1.317603,9.628088,0.693553\C,0,0.423883,10.533484,0.153344\C,0,-0 .604495,11.000372,0.960171\C,0,-0.698079,10.542394,2.259023\H,0,4.0290 27,12.289371,4.960806\H,0,0.037743,12.824095,3.946458\H,0,0.9921,7.854 23,5.328236\H,0,-2.085124,8.974997,4.125267\H,0,-2.727362,7.232192,8.9 81972\H,0,-1.127462,6.672803,10.482547\H,0,0.464581,5.578185,11.988077 \H,0,3.110564,4.872115,8.68402\H,0,1.494813,5.956515,7.169174\H,0,1.93 7701,8.464915,2.381615\H,0,0.534346,10.86495,-0.868183\H,0,-1.32909,11 .713557,0.596362\H,0,-0.907544,10.831493,5.209376\H,0,0.199116,9.92097 5,6.243256\H,0,-0.41195,6.452171,3.721625\H,0,-2.17791,6.517996,3.6275 77\H,0,-1.197596,7.38735,2.442085\\Version=ES64L-G16RevA.03\HF=-1797.9 749013\RMSD=3.535e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 1 days 17 hours 56 minutes 18.2 seconds. Elapsed time: 0 days 10 hours 30 minutes 4.3 seconds. File lengths (MBytes): RWF= 5033 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 17:17:21 2024.