Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19654.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= 19656. 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 23-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlo roform) ---------------------------------------------------------------------- 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=7,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 -2.96289 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: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 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. Regular 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= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.86D-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= 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 = 0.01661 SCF Done: E(RM062X) = -1795.32775762 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0032 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 0.13156334D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) 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. 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 8 New state 4 was old state 7 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 26 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 8 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 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 -1.8817 1.0734 -1.5021 6.9495 0.7738 2 0.0015 -0.2237 0.6983 0.5377 0.0652 3 -0.1934 0.6536 -1.1448 1.7751 0.2294 4 -0.0786 -0.1065 0.1231 0.0327 0.0043 5 -0.0487 -0.0692 0.3000 0.0972 0.0134 6 0.0610 0.1130 -0.0048 0.0165 0.0023 7 0.9228 -0.5062 -0.1477 1.1296 0.1627 8 0.0317 -0.2136 1.0707 1.1930 0.1736 9 -0.6904 -0.0210 0.9022 1.2910 0.1913 10 0.1609 -0.1574 0.4549 0.2576 0.0388 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3267 -0.1861 0.2604 0.2092 0.8349 2 0.0004 0.0426 -0.1317 0.0192 0.0703 3 0.0376 -0.1326 0.2332 0.0734 0.2523 4 0.0176 0.0209 -0.0243 0.0013 0.0046 5 0.0109 0.0158 -0.0643 0.0045 0.0145 6 -0.0132 -0.0245 0.0014 0.0008 0.0025 7 -0.2069 0.1149 0.0335 0.0571 0.1764 8 -0.0074 0.0469 -0.2440 0.0618 0.1886 9 0.1594 0.0054 -0.2085 0.0689 0.2067 10 -0.0370 0.0372 -0.1076 0.0143 0.0422 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.1565 5.1949 -3.9147 2 -2.4373 -0.4956 -0.1834 3 5.1909 1.2634 -0.3506 4 -0.9836 -1.0190 -0.7683 5 -0.4051 -0.0865 0.6251 6 0.3187 0.1686 -0.2928 7 -1.7057 -4.3155 2.2671 8 -3.8452 0.3151 -0.0263 9 -2.2436 3.1568 -2.1579 10 -2.1483 -0.8414 0.5424 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0484 -4.5383 8.7915 3.7306 5.8485 -0.0150 2 -0.1900 1.2203 -3.7038 0.1503 -0.1785 -1.1605 3 0.9673 -4.0976 3.6127 0.1827 0.5486 2.5313 4 -0.6871 0.1315 -1.5788 0.9531 -0.4251 0.8923 5 0.1227 0.4467 -1.9499 0.3242 0.0795 -0.6945 6 -0.0646 -0.7767 -0.2223 -0.2642 -0.1340 -0.0508 7 -0.5654 2.7479 1.5333 -2.1503 -3.5832 2.1680 8 -0.3424 1.1421 -7.6207 0.1200 -0.5442 -2.0561 9 0.0992 0.6357 -6.1688 1.8785 2.2646 -3.0494 10 -0.0625 0.9865 -1.2212 -0.6866 -0.3537 -1.6789 <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 1 156.0580 32.4012 -83.4093 35.0166 89.65 2 -17.8125 82.8059 -56.8097 2.7279 89.65 3 -244.2768 302.2829 -256.0572 -66.0170 92.15 4 -30.5949 72.7089 -114.5199 -24.1353 109.85 5 -108.5213 -53.3529 5.1724 -52.2340 155.99 6 -13.7468 -5.9971 -9.6059 -9.7833 132.47 7 -131.2907 85.8306 -172.9616 -72.8072 93.10 8 28.2359 128.3030 3.9634 53.5008 87.04 9 100.2832 -3.8863 250.7828 115.7266 84.62 10 -4.0859 14.4892 -42.3380 -10.6449 92.06 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 8192.4454 -3943.4803 -4158.3253 30.2132 2 2.6503 -78.4033 90.5441 4.9304 3 709.8491 -583.9851 -283.7935 -52.6431 4 -54.7070 -76.7391 66.9056 -21.5135 5 -13.9613 -4.2384 -132.6071 -50.2689 6 -13.7415 -13.4745 -0.9977 -9.4045 7 1113.0745 -1544.9168 236.8463 -64.9987 8 86.2991 47.5809 19.9420 51.2740 9 -1095.3252 46.8843 1376.7047 109.4212 10 244.3761 -93.6571 -174.4732 -7.9181 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6147 -0.1998 -0.3912 1.2056 0.8037 2 0.0000 -0.0095 -0.0920 0.1015 0.0677 3 -0.0073 -0.0867 -0.2669 0.3609 0.2406 4 -0.0014 -0.0022 -0.0030 0.0066 0.0044 5 -0.0005 -0.0011 -0.0193 0.0209 0.0139 6 -0.0008 -0.0028 -0.0000 0.0036 0.0024 7 -0.1910 -0.0581 -0.0050 0.2541 0.1694 8 -0.0002 -0.0100 -0.2612 0.2714 0.1810 9 -0.1101 -0.0001 -0.1881 0.2983 0.1988 10 -0.0059 -0.0059 -0.0489 0.0607 0.0405 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5446 eV 272.82 nm f=0.7738 =0.000 113 -> 114 0.69014 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16074791 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 4.9464 eV 250.65 nm f=0.0652 =0.000 109 -> 114 0.45664 113 -> 115 0.41879 113 -> 116 -0.16127 113 -> 117 0.11461 113 -> 119 -0.15708 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2751 eV 235.04 nm f=0.2294 =0.000 109 -> 114 0.21813 110 -> 124 0.11802 112 -> 115 0.17174 112 -> 116 0.36885 113 -> 115 -0.36546 113 -> 119 -0.22558 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3203 eV 233.04 nm f=0.0043 =0.000 109 -> 114 -0.19545 110 -> 121 0.10123 110 -> 124 0.14389 112 -> 115 0.19695 112 -> 116 0.38820 113 -> 115 0.30361 113 -> 116 -0.12407 113 -> 119 0.22948 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6453 eV 219.62 nm f=0.0134 =0.000 105 -> 115 0.14327 106 -> 114 0.13482 106 -> 115 0.24235 106 -> 119 0.15025 107 -> 114 0.10350 107 -> 115 0.15283 113 -> 118 0.23812 113 -> 122 -0.13686 113 -> 123 -0.13974 113 -> 124 -0.10019 113 -> 125 0.16512 113 -> 130 -0.17264 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7355 eV 216.17 nm f=0.0023 =0.000 105 -> 115 -0.14588 106 -> 114 -0.13981 106 -> 115 -0.24568 106 -> 119 -0.15336 107 -> 115 -0.16250 113 -> 117 0.13279 113 -> 118 0.25077 113 -> 122 -0.13655 113 -> 123 -0.14334 113 -> 124 -0.10297 113 -> 125 0.16507 113 -> 130 -0.15212 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8773 eV 210.96 nm f=0.1627 =0.000 104 -> 115 0.10026 108 -> 114 0.24369 109 -> 114 -0.29974 110 -> 114 0.15814 112 -> 114 -0.14468 113 -> 115 0.11604 113 -> 117 0.35413 113 -> 119 -0.29637 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9399 eV 208.73 nm f=0.1736 =0.000 104 -> 115 0.10935 107 -> 114 0.10634 108 -> 114 0.38268 109 -> 114 0.13112 110 -> 114 0.18663 111 -> 114 0.10845 112 -> 114 -0.25395 113 -> 117 -0.31692 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0467 eV 205.04 nm f=0.1913 =0.000 109 -> 114 0.22965 112 -> 114 -0.12965 113 -> 116 0.29508 113 -> 117 0.27801 113 -> 118 0.16326 113 -> 119 0.28780 113 -> 122 0.11478 113 -> 130 0.14800 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1533 eV 201.49 nm f=0.0388 =0.000 110 -> 115 0.20145 110 -> 116 0.35485 112 -> 115 -0.11522 112 -> 119 -0.11775 112 -> 121 -0.22812 112 -> 123 0.19288 112 -> 124 -0.30455 113 -> 116 0.10082 113 -> 121 0.10092 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95363 -25.27525 -25.26535 -19.63464 -14.84553 Alpha occ. eigenvalues -- -14.78339 -14.77650 -14.76473 -14.74906 -10.64712 Alpha occ. eigenvalues -- -10.64319 -10.63724 -10.63401 -10.61482 -10.60505 Alpha occ. eigenvalues -- -10.59973 -10.59948 -10.59497 -10.59234 -10.59223 Alpha occ. eigenvalues -- -10.58617 -10.58224 -10.58005 -10.57685 -10.57608 Alpha occ. eigenvalues -- -10.57220 -10.56989 -10.56956 -10.56680 -10.56651 Alpha occ. eigenvalues -- -10.54063 -8.31833 -6.23888 -6.23680 -6.23491 Alpha occ. eigenvalues -- -1.39311 -1.38548 -1.21028 -1.17375 -1.10416 Alpha occ. eigenvalues -- -1.03325 -1.02258 -0.99772 -0.99612 -0.95874 Alpha occ. eigenvalues -- -0.93784 -0.91780 -0.90997 -0.88601 -0.87448 Alpha occ. eigenvalues -- -0.86922 -0.84716 -0.83407 -0.77585 -0.75710 Alpha occ. eigenvalues -- -0.74125 -0.73759 -0.72410 -0.71957 -0.70518 Alpha occ. eigenvalues -- -0.68839 -0.68257 -0.65376 -0.64957 -0.64234 Alpha occ. eigenvalues -- -0.63429 -0.62684 -0.61454 -0.60665 -0.59282 Alpha occ. eigenvalues -- -0.58830 -0.57968 -0.57910 -0.56293 -0.55406 Alpha occ. eigenvalues -- -0.54947 -0.54150 -0.54079 -0.53198 -0.52513 Alpha occ. eigenvalues -- -0.51645 -0.51541 -0.51319 -0.50620 -0.50121 Alpha occ. eigenvalues -- -0.49379 -0.48738 -0.48374 -0.48216 -0.47619 Alpha occ. eigenvalues -- -0.46332 -0.45963 -0.45345 -0.44799 -0.44338 Alpha occ. eigenvalues -- -0.44018 -0.43381 -0.43000 -0.42377 -0.41861 Alpha occ. eigenvalues -- -0.41469 -0.41106 -0.38368 -0.36600 -0.36415 Alpha occ. eigenvalues -- -0.36298 -0.35848 -0.35279 -0.33647 -0.33216 Alpha occ. eigenvalues -- -0.32628 -0.31134 -0.29207 Alpha virt. eigenvalues -- -0.04891 -0.01721 -0.00999 -0.00839 -0.00224 Alpha virt. eigenvalues -- 0.00079 0.00269 0.00588 0.00907 0.01096 Alpha virt. eigenvalues -- 0.01268 0.01813 0.02256 0.02495 0.02589 Alpha virt. eigenvalues -- 0.02779 0.03118 0.03449 0.03743 0.04051 Alpha virt. eigenvalues -- 0.04406 0.04545 0.04863 0.05214 0.05508 Alpha virt. eigenvalues -- 0.05559 0.05836 0.05997 0.06173 0.06714 Alpha virt. eigenvalues -- 0.06917 0.07411 0.07729 0.08011 0.08105 Alpha virt. eigenvalues -- 0.08196 0.08531 0.09071 0.09189 0.09622 Alpha virt. eigenvalues -- 0.09943 0.10298 0.10530 0.10656 0.10846 Alpha virt. eigenvalues -- 0.11071 0.11351 0.11520 0.11679 0.12027 Alpha virt. eigenvalues -- 0.12314 0.12498 0.12531 0.12749 0.12865 Alpha virt. eigenvalues -- 0.13053 0.13254 0.13449 0.13590 0.13784 Alpha virt. eigenvalues -- 0.13848 0.14165 0.14178 0.14534 0.14805 Alpha virt. eigenvalues -- 0.14951 0.15112 0.15201 0.15352 0.15753 Alpha virt. eigenvalues -- 0.15949 0.16165 0.16481 0.16745 0.16799 Alpha virt. eigenvalues -- 0.16867 0.17243 0.17326 0.17653 0.17958 Alpha virt. eigenvalues -- 0.18201 0.18383 0.18529 0.18878 0.19009 Alpha virt. eigenvalues -- 0.19058 0.19408 0.19508 0.19717 0.19995 Alpha virt. eigenvalues -- 0.20365 0.20516 0.20662 0.21304 0.21402 Alpha virt. eigenvalues -- 0.21575 0.21652 0.21806 0.22250 0.22416 Alpha virt. eigenvalues -- 0.22579 0.22629 0.23176 0.23492 0.23588 Alpha virt. eigenvalues -- 0.24131 0.24188 0.24348 0.24721 0.25119 Alpha virt. eigenvalues -- 0.25360 0.25612 0.25668 0.25900 0.26356 Alpha virt. eigenvalues -- 0.26451 0.26620 0.26777 0.26893 0.27089 Alpha virt. eigenvalues -- 0.27133 0.27540 0.27839 0.27941 0.28220 Alpha virt. eigenvalues -- 0.28283 0.28325 0.28561 0.28872 0.29270 Alpha virt. eigenvalues -- 0.29468 0.29629 0.29743 0.29858 0.30110 Alpha virt. eigenvalues -- 0.30600 0.30660 0.30691 0.30878 0.31169 Alpha virt. eigenvalues -- 0.31303 0.31644 0.32132 0.32259 0.32412 Alpha virt. eigenvalues -- 0.32565 0.33190 0.33364 0.33639 0.33797 Alpha virt. eigenvalues -- 0.34470 0.34581 0.34833 0.34992 0.35311 Alpha virt. eigenvalues -- 0.35559 0.35932 0.36068 0.36540 0.36787 Alpha virt. eigenvalues -- 0.36981 0.37284 0.37562 0.38026 0.38171 Alpha virt. eigenvalues -- 0.38575 0.39104 0.39394 0.39583 0.40092 Alpha virt. eigenvalues -- 0.40350 0.40568 0.40906 0.41688 0.41810 Alpha virt. eigenvalues -- 0.42164 0.42543 0.42626 0.43100 0.43336 Alpha virt. eigenvalues -- 0.43649 0.43890 0.44105 0.44469 0.44707 Alpha virt. eigenvalues -- 0.44972 0.45347 0.45994 0.46561 0.46915 Alpha virt. eigenvalues -- 0.47140 0.47201 0.47773 0.48017 0.48514 Alpha virt. eigenvalues -- 0.48710 0.49079 0.49401 0.49636 0.49992 Alpha virt. eigenvalues -- 0.50232 0.50416 0.50959 0.51244 0.51543 Alpha virt. eigenvalues -- 0.51836 0.51961 0.52435 0.52477 0.53273 Alpha virt. eigenvalues -- 0.53380 0.53897 0.53959 0.54437 0.54903 Alpha virt. eigenvalues -- 0.55388 0.55852 0.56138 0.56489 0.56853 Alpha virt. eigenvalues -- 0.57497 0.57531 0.58319 0.58350 0.58701 Alpha virt. eigenvalues -- 0.58914 0.59253 0.60142 0.60313 0.60647 Alpha virt. eigenvalues -- 0.61128 0.61471 0.61875 0.61953 0.62108 Alpha virt. eigenvalues -- 0.62532 0.63032 0.63262 0.63814 0.64052 Alpha virt. eigenvalues -- 0.64435 0.64748 0.64956 0.65790 0.65845 Alpha virt. eigenvalues -- 0.65974 0.66333 0.66549 0.67076 0.67274 Alpha virt. eigenvalues -- 0.67838 0.68114 0.68213 0.68601 0.69047 Alpha virt. eigenvalues -- 0.69201 0.69467 0.69859 0.70292 0.70387 Alpha virt. eigenvalues -- 0.70602 0.70834 0.71585 0.71658 0.72157 Alpha virt. eigenvalues -- 0.72523 0.72934 0.73347 0.73569 0.74217 Alpha virt. eigenvalues -- 0.74352 0.75073 0.75387 0.75576 0.75879 Alpha virt. eigenvalues -- 0.76023 0.76446 0.76588 0.76882 0.76989 Alpha virt. eigenvalues -- 0.77319 0.77734 0.78196 0.78549 0.78633 Alpha virt. eigenvalues -- 0.78711 0.79049 0.79737 0.79921 0.80149 Alpha virt. eigenvalues -- 0.80393 0.80938 0.81314 0.81947 0.82012 Alpha virt. eigenvalues -- 0.82280 0.82622 0.82934 0.83341 0.83537 Alpha virt. eigenvalues -- 0.83695 0.84284 0.84463 0.84861 0.85264 Alpha virt. eigenvalues -- 0.85446 0.85912 0.86354 0.86551 0.86705 Alpha virt. eigenvalues -- 0.87302 0.87581 0.88113 0.88288 0.88779 Alpha virt. eigenvalues -- 0.89371 0.89845 0.89994 0.90457 0.90665 Alpha virt. eigenvalues -- 0.90720 0.91468 0.91673 0.91844 0.91953 Alpha virt. eigenvalues -- 0.92319 0.92671 0.92868 0.93118 0.93655 Alpha virt. eigenvalues -- 0.93840 0.94072 0.94574 0.94852 0.95503 Alpha virt. eigenvalues -- 0.95549 0.95868 0.96409 0.96847 0.96997 Alpha virt. eigenvalues -- 0.97334 0.97937 0.98101 0.98211 0.98741 Alpha virt. eigenvalues -- 0.99291 0.99637 1.00069 1.00247 1.00428 Alpha virt. eigenvalues -- 1.00917 1.01029 1.01732 1.02020 1.02288 Alpha virt. eigenvalues -- 1.02724 1.03159 1.03344 1.03650 1.04223 Alpha virt. eigenvalues -- 1.04727 1.05213 1.05521 1.05770 1.06180 Alpha virt. eigenvalues -- 1.07052 1.07586 1.07768 1.08110 1.08503 Alpha virt. eigenvalues -- 1.08831 1.09436 1.09585 1.09851 1.10616 Alpha virt. eigenvalues -- 1.11574 1.12021 1.12644 1.13019 1.13318 Alpha virt. eigenvalues -- 1.13762 1.14180 1.14466 1.15087 1.15277 Alpha virt. eigenvalues -- 1.15736 1.16799 1.17521 1.18246 1.18540 Alpha virt. eigenvalues -- 1.19055 1.19585 1.20024 1.20312 1.21130 Alpha virt. eigenvalues -- 1.21160 1.21667 1.22094 1.22533 1.23166 Alpha virt. eigenvalues -- 1.24037 1.24305 1.24542 1.24962 1.25417 Alpha virt. eigenvalues -- 1.26015 1.26651 1.27271 1.27874 1.28007 Alpha virt. eigenvalues -- 1.28745 1.29232 1.29930 1.30161 1.31085 Alpha virt. eigenvalues -- 1.31771 1.32290 1.32658 1.33492 1.33911 Alpha virt. eigenvalues -- 1.34305 1.35225 1.36336 1.36511 1.36868 Alpha virt. eigenvalues -- 1.37423 1.38083 1.38374 1.38861 1.39343 Alpha virt. eigenvalues -- 1.40022 1.41316 1.41895 1.42365 1.42621 Alpha virt. eigenvalues -- 1.42937 1.43920 1.44136 1.45037 1.45338 Alpha virt. eigenvalues -- 1.45507 1.46744 1.47098 1.47318 1.47393 Alpha virt. eigenvalues -- 1.48614 1.48878 1.49380 1.50231 1.50365 Alpha virt. eigenvalues -- 1.50803 1.51611 1.52041 1.52375 1.52478 Alpha virt. eigenvalues -- 1.53382 1.54463 1.54672 1.54802 1.55852 Alpha virt. eigenvalues -- 1.56402 1.56843 1.57902 1.58970 1.59524 Alpha virt. eigenvalues -- 1.60053 1.60274 1.61043 1.61104 1.62806 Alpha virt. eigenvalues -- 1.63336 1.63866 1.64938 1.66115 1.66799 Alpha virt. eigenvalues -- 1.67318 1.68012 1.69595 1.70030 1.70182 Alpha virt. eigenvalues -- 1.70829 1.71647 1.72244 1.73301 1.74370 Alpha virt. eigenvalues -- 1.74606 1.75520 1.75661 1.76373 1.76744 Alpha virt. eigenvalues -- 1.78043 1.79038 1.80191 1.80627 1.81515 Alpha virt. eigenvalues -- 1.81929 1.82233 1.82864 1.83922 1.84502 Alpha virt. eigenvalues -- 1.85684 1.86496 1.87288 1.88709 1.89463 Alpha virt. eigenvalues -- 1.90096 1.90522 1.91278 1.91406 1.92751 Alpha virt. eigenvalues -- 1.93164 1.93817 1.95298 1.96373 1.98176 Alpha virt. eigenvalues -- 1.99347 1.99736 2.01060 2.01937 2.02498 Alpha virt. eigenvalues -- 2.02610 2.03647 2.04469 2.04658 2.06645 Alpha virt. eigenvalues -- 2.07178 2.07615 2.07950 2.08384 2.09569 Alpha virt. eigenvalues -- 2.10742 2.11326 2.12481 2.13361 2.13714 Alpha virt. eigenvalues -- 2.14081 2.15405 2.17320 2.17918 2.18070 Alpha virt. eigenvalues -- 2.19119 2.19351 2.20519 2.20944 2.23285 Alpha virt. eigenvalues -- 2.23842 2.25594 2.26589 2.27183 2.28953 Alpha virt. eigenvalues -- 2.29519 2.31674 2.32047 2.32406 2.33989 Alpha virt. eigenvalues -- 2.34706 2.35575 2.37109 2.37880 2.39132 Alpha virt. eigenvalues -- 2.39782 2.40803 2.42342 2.42577 2.43237 Alpha virt. eigenvalues -- 2.44825 2.46574 2.46890 2.47281 2.48626 Alpha virt. eigenvalues -- 2.48801 2.50805 2.52455 2.53016 2.54129 Alpha virt. eigenvalues -- 2.54353 2.55876 2.56431 2.57338 2.57943 Alpha virt. eigenvalues -- 2.58643 2.60214 2.60961 2.62301 2.62764 Alpha virt. eigenvalues -- 2.65539 2.66359 2.66988 2.69031 2.70112 Alpha virt. eigenvalues -- 2.70389 2.71567 2.72245 2.75217 2.75886 Alpha virt. eigenvalues -- 2.79238 2.80422 2.83204 2.84284 2.86628 Alpha virt. eigenvalues -- 2.88582 2.89022 2.90261 2.90728 2.92586 Alpha virt. eigenvalues -- 2.93248 2.93762 2.94039 2.94889 2.95214 Alpha virt. eigenvalues -- 2.95524 2.96211 2.97848 2.98026 2.99423 Alpha virt. eigenvalues -- 2.99633 2.99999 3.00631 3.01696 3.02459 Alpha virt. eigenvalues -- 3.04424 3.05336 3.05625 3.07021 3.07234 Alpha virt. eigenvalues -- 3.08786 3.09701 3.10853 3.11589 3.12262 Alpha virt. eigenvalues -- 3.13287 3.14010 3.15114 3.15367 3.16265 Alpha virt. eigenvalues -- 3.17207 3.17720 3.18843 3.19615 3.20270 Alpha virt. eigenvalues -- 3.21156 3.23213 3.23383 3.24258 3.24545 Alpha virt. eigenvalues -- 3.25509 3.26452 3.27933 3.28348 3.28889 Alpha virt. eigenvalues -- 3.30435 3.30887 3.31187 3.32541 3.33417 Alpha virt. eigenvalues -- 3.34472 3.34854 3.35187 3.36152 3.36720 Alpha virt. eigenvalues -- 3.37399 3.37893 3.39215 3.39885 3.40616 Alpha virt. eigenvalues -- 3.40631 3.41405 3.41585 3.41929 3.42287 Alpha virt. eigenvalues -- 3.43046 3.43701 3.45309 3.45452 3.46385 Alpha virt. eigenvalues -- 3.46488 3.46924 3.47470 3.48278 3.48989 Alpha virt. eigenvalues -- 3.49342 3.49845 3.50468 3.51057 3.51584 Alpha virt. eigenvalues -- 3.51858 3.52989 3.53582 3.54687 3.55010 Alpha virt. eigenvalues -- 3.55550 3.56181 3.56638 3.57278 3.58543 Alpha virt. eigenvalues -- 3.58969 3.59372 3.59905 3.60212 3.60623 Alpha virt. eigenvalues -- 3.60841 3.61427 3.61862 3.62517 3.63197 Alpha virt. eigenvalues -- 3.63581 3.63710 3.64157 3.64973 3.65343 Alpha virt. eigenvalues -- 3.66088 3.66543 3.67130 3.68177 3.68510 Alpha virt. eigenvalues -- 3.69039 3.69568 3.70219 3.70631 3.71548 Alpha virt. eigenvalues -- 3.72334 3.72659 3.72816 3.73364 3.74078 Alpha virt. eigenvalues -- 3.74375 3.75834 3.76440 3.77244 3.77766 Alpha virt. eigenvalues -- 3.78406 3.78571 3.80579 3.81134 3.81924 Alpha virt. eigenvalues -- 3.82362 3.83612 3.84905 3.85772 3.86634 Alpha virt. eigenvalues -- 3.86897 3.88085 3.88521 3.89247 3.89608 Alpha virt. eigenvalues -- 3.90600 3.91006 3.92359 3.93107 3.94167 Alpha virt. eigenvalues -- 3.94289 3.96277 3.97485 3.98817 4.00367 Alpha virt. eigenvalues -- 4.01448 4.02970 4.03535 4.04171 4.05600 Alpha virt. eigenvalues -- 4.06640 4.06936 4.07354 4.08072 4.08738 Alpha virt. eigenvalues -- 4.09378 4.09967 4.11874 4.13551 4.13941 Alpha virt. eigenvalues -- 4.14417 4.14686 4.15567 4.16942 4.17951 Alpha virt. eigenvalues -- 4.18161 4.20730 4.21112 4.22227 4.22916 Alpha virt. eigenvalues -- 4.25490 4.26561 4.32763 4.33917 4.35103 Alpha virt. eigenvalues -- 4.36251 4.39639 4.43093 4.43813 4.50844 Alpha virt. eigenvalues -- 4.52724 4.53056 4.56005 4.56920 4.59573 Alpha virt. eigenvalues -- 4.67517 4.68633 4.71576 4.80054 4.80534 Alpha virt. eigenvalues -- 4.81102 4.81862 4.82190 4.88377 4.89977 Alpha virt. eigenvalues -- 4.90396 4.95222 4.98125 5.01053 5.03506 Alpha virt. eigenvalues -- 5.04241 5.05805 5.09240 5.09557 5.09945 Alpha virt. eigenvalues -- 5.11242 5.13045 5.14257 5.16150 5.16738 Alpha virt. eigenvalues -- 5.20025 5.21605 5.24894 5.27647 5.28667 Alpha virt. eigenvalues -- 5.32404 5.33675 5.38005 5.44204 5.45706 Alpha virt. eigenvalues -- 5.49050 5.53180 5.60743 5.62154 5.71188 Alpha virt. eigenvalues -- 5.78209 5.79000 5.94287 6.04562 6.50807 Alpha virt. eigenvalues -- 6.58331 6.65438 6.76904 6.91627 6.98095 Alpha virt. eigenvalues -- 6.99247 7.11244 7.15907 7.25956 7.48440 Alpha virt. eigenvalues -- 8.15012 8.15957 8.16575 8.19276 8.20407 Alpha virt. eigenvalues -- 8.24333 8.24457 8.25095 8.27473 8.28160 Alpha virt. eigenvalues -- 8.29376 8.30253 8.30349 8.31980 8.32523 Alpha virt. eigenvalues -- 8.35038 8.37422 8.38248 8.39584 8.39949 Alpha virt. eigenvalues -- 8.40333 8.41018 8.42934 8.43749 8.44271 Alpha virt. eigenvalues -- 8.45345 8.46029 8.47707 8.48601 8.50413 Alpha virt. eigenvalues -- 8.54476 8.54803 8.56087 8.57816 8.60797 Alpha virt. eigenvalues -- 8.62264 8.63554 8.64114 8.65790 8.67474 Alpha virt. eigenvalues -- 8.68581 8.68994 8.71102 8.72517 8.72849 Alpha virt. eigenvalues -- 8.75517 8.77739 8.79658 8.81749 8.84339 Alpha virt. eigenvalues -- 8.88466 8.90735 9.10237 9.16870 9.20561 Alpha virt. eigenvalues -- 9.22755 9.26462 9.29324 9.50909 9.58423 Alpha virt. eigenvalues -- 9.75259 9.79679 17.53828 17.93093 18.04020 Alpha virt. eigenvalues -- 23.79185 23.82554 23.94246 23.99768 24.06308 Alpha virt. eigenvalues -- 24.08553 24.10239 24.11152 24.11820 24.13939 Alpha virt. eigenvalues -- 24.14893 24.15375 24.16789 24.18702 24.21861 Alpha virt. eigenvalues -- 24.24056 24.25825 24.26681 24.27841 24.32377 Alpha virt. eigenvalues -- 24.33063 24.36635 35.71220 35.72567 35.82655 Alpha virt. eigenvalues -- 35.84086 35.96463 50.29073 67.00962 67.04812 Alpha virt. eigenvalues -- 189.68529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.327381 -0.005594 0.000005 0.018599 -0.013001 -0.005646 2 F -0.005594 9.228243 0.000172 -0.003864 -0.001930 -0.001840 3 F 0.000005 0.000172 9.302995 0.002682 0.000589 0.000138 4 O 0.018599 -0.003864 0.002682 8.218595 0.053204 -0.050951 5 N -0.013001 -0.001930 0.000589 0.053204 6.696713 -0.117934 6 N -0.005646 -0.001840 0.000138 -0.050951 -0.117934 7.296769 7 N 0.000461 -0.000453 0.001175 -0.004422 0.038641 -0.019598 8 N -0.296755 -0.000343 -0.000019 0.018714 -0.003840 0.003289 9 N 0.000048 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004033 -0.002335 0.001249 0.013023 -0.025250 0.261876 11 C -0.013694 -0.005434 -0.013909 -0.028703 0.202893 -0.216702 12 C 0.238583 -0.055064 0.000480 -0.008221 -0.367976 -0.246167 13 C -0.051904 -0.095563 -0.027526 0.286351 -0.139174 0.062412 14 C 0.234821 -0.021173 0.004972 -0.086119 0.016430 -0.059200 15 C -0.170110 -0.028835 -0.003094 0.079393 -0.009007 0.007077 16 C -0.800369 0.024384 0.000225 0.000402 0.012564 -0.031873 17 C -2.666521 -0.002988 -0.000002 -0.052060 0.013409 0.014133 18 C 2.125376 0.005220 0.000006 -0.004450 0.008870 -0.013597 19 C -0.013458 -0.000000 -0.000000 -0.000257 -0.000176 0.000124 20 C 0.276678 -0.000083 -0.000001 0.001308 -0.002812 0.003826 21 C -0.206791 -0.000054 -0.000000 -0.001064 -0.000370 0.002528 22 C -0.020508 -0.000004 -0.000000 0.001458 -0.000882 0.000905 23 C -0.030479 -0.000001 0.000000 0.000185 -0.000814 0.000268 24 C -0.042526 0.000004 0.000001 -0.003355 0.001711 -0.001949 25 C 0.285557 0.000161 -0.000001 0.024577 -0.002486 -0.008084 26 C -0.093183 -0.004263 -0.067200 -0.082524 0.032463 0.173695 27 C 0.023408 0.012672 -0.038719 -0.093418 0.131200 0.079947 28 C 0.018587 -0.006810 0.304947 0.045912 0.041499 -0.013091 29 C -0.006587 0.068998 -0.198846 0.030451 0.018473 0.015921 30 C -0.026993 -0.006159 0.035670 -0.001624 0.035047 -0.018587 31 C -0.105050 0.161302 0.011842 -0.031311 0.088537 0.006470 32 H 0.000270 -0.000051 -0.000035 0.000881 0.024538 -0.057762 33 H -0.000148 0.002508 -0.001982 -0.003530 -0.081265 0.003074 34 H 0.014854 -0.001570 0.000464 0.047187 -0.078394 0.103010 35 H -0.166608 0.015367 0.000098 -0.013112 -0.005360 -0.007299 36 H -0.201902 -0.000047 -0.000000 -0.000124 -0.000795 0.000623 37 H 0.010720 0.000003 0.000000 -0.000286 0.000298 -0.000239 38 H 0.000677 -0.000000 -0.000000 0.000023 0.000002 0.000016 39 H 0.000084 0.000000 0.000000 -0.000279 -0.000059 0.000341 40 H 0.003699 0.000053 -0.000010 0.006026 0.003674 -0.006599 41 H -0.001373 -0.001122 -0.022030 -0.003923 0.006494 -0.011018 42 H 0.000016 -0.001284 -0.011160 -0.000303 0.000024 -0.000182 43 H 0.000890 -0.018214 -0.000902 0.000022 -0.000944 0.000132 44 H -0.001578 0.000569 -0.000053 0.010349 0.018640 -0.009681 45 H -0.062836 -0.002708 0.000030 -0.019774 -0.070850 0.022940 46 H -0.002925 -0.001790 0.000578 -0.020752 -0.003383 0.002304 47 H 0.012299 0.000225 -0.000168 -0.001858 -0.000490 0.000177 48 H -0.000013 0.002594 -0.001411 0.009524 0.001479 -0.001281 7 8 9 10 11 12 1 S 0.000461 -0.296755 0.000048 0.004033 -0.013694 0.238583 2 F -0.000453 -0.000343 -0.000000 -0.002335 -0.005434 -0.055064 3 F 0.001175 -0.000019 0.000000 0.001249 -0.013909 0.000480 4 O -0.004422 0.018714 0.000000 0.013023 -0.028703 -0.008221 5 N 0.038641 -0.003840 0.000000 -0.025250 0.202893 -0.367976 6 N -0.019598 0.003289 0.000000 0.261876 -0.216702 -0.246167 7 N 6.872512 -0.000081 0.000000 0.286257 0.176267 0.067199 8 N -0.000081 7.021173 0.000024 0.001736 0.004934 0.161930 9 N 0.000000 0.000024 6.975279 0.000000 0.000000 -0.000001 10 C 0.286257 0.001736 0.000000 5.284523 -0.325104 -0.030239 11 C 0.176267 0.004934 0.000000 -0.325104 6.673359 -1.214630 12 C 0.067199 0.161930 -0.000001 -0.030239 -1.214630 14.545262 13 C -0.000104 0.107214 -0.000011 -0.048763 0.334199 -2.462509 14 C 0.007738 -0.368609 0.000020 -0.020503 -0.058063 0.730457 15 C 0.001346 0.138187 -0.000000 0.002680 -0.011277 -0.334969 16 C 0.003049 0.437753 -0.000130 -0.013463 0.015273 0.324277 17 C -0.000542 0.140584 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0.000045 18 C 0.027155 -0.010545 -0.007277 0.028849 0.000419 -0.000037 19 C 0.025000 -0.058387 -0.035319 0.014202 0.000017 0.000000 20 C -0.061186 0.052690 0.028915 -0.046219 -0.000866 -0.000002 21 C 0.351144 -0.023145 -0.005473 -0.021147 0.000181 0.000000 22 C -0.020371 0.290165 0.026719 -0.025934 -0.000086 0.000000 23 C -0.007735 0.032647 0.021610 -0.030612 -0.000246 -0.000000 24 C -0.008405 0.016072 0.318310 0.016235 -0.000281 -0.000000 25 C -0.000249 -0.008282 -0.056483 0.347195 -0.000236 -0.000009 26 C 0.001196 -0.000062 0.000062 0.006931 -0.009231 -0.006385 27 C 0.000362 -0.000018 0.000047 -0.002194 0.417149 0.020663 28 C 0.000012 -0.000000 -0.000005 -0.000429 -0.089403 -0.054301 29 C 0.000003 0.000000 0.000003 -0.000101 -0.034130 0.333886 30 C 0.000015 -0.000001 -0.000001 0.000111 0.015291 -0.022589 31 C 0.000138 -0.000008 0.000014 0.001235 0.014377 0.000313 32 H -0.000022 0.000006 -0.000004 -0.000091 -0.000505 0.000003 33 H -0.000005 0.000000 0.000004 -0.000144 -0.001608 0.000081 34 H -0.000859 0.000132 0.001050 -0.033767 -0.033182 -0.000276 35 H -0.000283 -0.000003 0.000000 -0.003000 -0.001028 -0.000381 36 H -0.038611 0.002368 -0.000186 -0.000267 0.000090 0.000001 37 H 0.593513 -0.008214 0.001142 -0.003498 0.000008 -0.000000 38 H -0.008214 0.521808 -0.001636 0.001581 -0.000002 0.000000 39 H 0.001142 -0.001636 0.518725 -0.010477 -0.000018 -0.000000 40 H -0.003498 0.001581 -0.010477 0.611057 0.001481 0.000006 41 H 0.000008 -0.000002 -0.000018 0.001481 0.550722 0.002722 42 H -0.000000 0.000000 -0.000000 0.000006 0.002722 0.532065 43 H 0.000000 -0.000000 -0.000000 0.000004 -0.000023 0.013936 44 H 0.000345 -0.000017 0.000015 0.000515 -0.000141 -0.000431 45 H 0.000573 -0.000166 -0.000191 -0.002346 -0.004287 -0.000175 46 H 0.000456 -0.000050 0.000305 -0.007498 -0.001125 -0.000093 47 H -0.000523 0.000045 -0.000053 0.001845 -0.000164 0.000128 48 H 0.000025 -0.000000 -0.000012 0.000509 -0.002018 -0.000545 43 44 45 46 47 48 1 S 0.000890 -0.001578 -0.062836 -0.002925 0.012299 -0.000013 2 F -0.018214 0.000569 -0.002708 -0.001790 0.000225 0.002594 3 F -0.000902 -0.000053 0.000030 0.000578 -0.000168 -0.001411 4 O 0.000022 0.010349 -0.019774 -0.020752 -0.001858 0.009524 5 N -0.000944 0.018640 -0.070850 -0.003383 -0.000490 0.001479 6 N 0.000132 -0.009681 0.022940 0.002304 0.000177 -0.001281 7 N 0.000044 -0.006450 0.005403 -0.000066 0.000074 0.000276 8 N -0.000144 0.010440 -0.025895 -0.007108 0.002361 0.006893 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000248 -0.002874 -0.025360 -0.001571 0.000313 0.001311 11 C 0.001937 0.051275 0.006310 0.005083 -0.001041 -0.008600 12 C -0.001577 0.328926 0.201482 -0.015464 -0.037772 0.021054 13 C 0.011078 -0.141560 0.045003 -0.031565 -0.029380 0.029721 14 C -0.004087 0.027104 0.017020 0.025133 -0.080367 -0.157387 15 C 0.003143 -0.001779 -0.066008 0.289588 0.543356 0.475092 16 C -0.002617 0.013454 0.081546 0.012519 -0.001733 -0.072710 17 C -0.000108 -0.007639 0.028120 -0.012486 0.003641 -0.006905 18 C -0.000334 -0.007499 -0.036984 -0.007551 -0.013261 0.001419 19 C 0.000000 0.000093 0.001245 0.000143 -0.000102 0.000008 20 C -0.000014 -0.002920 0.009314 -0.002297 -0.001028 0.002863 21 C -0.000009 -0.002170 -0.003170 0.002628 -0.001740 0.000315 22 C -0.000000 -0.000528 -0.001975 0.000704 -0.000130 0.000107 23 C 0.000000 0.000132 0.005003 0.001203 -0.000705 -0.000023 24 C 0.000003 0.001622 0.002831 0.000116 0.000255 -0.001367 25 C 0.000016 0.004294 -0.008491 0.009216 -0.001505 -0.002220 26 C 0.040001 -0.055048 -0.000225 0.033610 0.012510 0.015103 27 C -0.003054 0.007417 0.011876 0.026841 -0.005519 0.011920 28 C -0.012897 -0.000930 0.006799 0.001135 -0.007729 -0.013632 29 C -0.044279 0.006051 0.000137 -0.001894 0.002089 0.012761 30 C 0.281441 0.071855 -0.026945 -0.002276 0.005536 0.017358 31 C -0.008828 0.044206 -0.044250 -0.012636 0.011390 0.051829 32 H -0.000051 0.002030 -0.004229 -0.000153 0.000013 0.000058 33 H -0.000151 -0.029764 0.018910 0.000478 -0.000356 -0.001084 34 H -0.000031 -0.004900 0.031263 0.009577 0.003332 -0.001459 35 H -0.005395 -0.030280 0.037790 0.017335 -0.036580 -0.029052 36 H -0.000005 -0.000888 -0.002541 -0.000767 0.001619 -0.000454 37 H 0.000000 0.000345 0.000573 0.000456 -0.000523 0.000025 38 H -0.000000 -0.000017 -0.000166 -0.000050 0.000045 -0.000000 39 H -0.000000 0.000015 -0.000191 0.000305 -0.000053 -0.000012 40 H 0.000004 0.000515 -0.002346 -0.007498 0.001845 0.000509 41 H -0.000023 -0.000141 -0.004287 -0.001125 -0.000164 -0.002018 42 H 0.013936 -0.000431 -0.000175 -0.000093 0.000128 -0.000545 43 H 0.548414 -0.002047 0.000379 0.000333 0.000128 -0.001405 44 H -0.002047 0.619936 -0.129406 -0.003096 0.001630 0.002427 45 H 0.000379 -0.129406 0.707630 0.007692 -0.006404 -0.004835 46 H 0.000333 -0.003096 0.007692 0.547148 -0.035841 -0.051126 47 H 0.000128 0.001630 -0.006404 -0.035841 0.472437 -0.000739 48 H -0.001405 0.002427 -0.004835 -0.051126 -0.000739 0.519036 Mulliken charges: 1 1 S -0.590494 2 F -0.252899 3 F -0.281248 4 O -0.352578 5 N 0.479803 6 N -0.162715 7 N -0.370556 8 N 0.060197 9 N -0.296292 10 C 0.174869 11 C 0.028384 12 C -0.848317 13 C -0.440798 14 C -0.292255 15 C -0.840069 16 C 0.935394 17 C 0.423814 18 C -0.397500 19 C -0.688532 20 C 0.620785 21 C -0.227396 22 C -0.304120 23 C 0.817976 24 C -0.495602 25 C 0.026293 26 C 0.220498 27 C -0.201462 28 C -0.018635 29 C -0.124739 30 C -0.238587 31 C 0.271915 32 H 0.110214 33 H 0.104488 34 H 0.412617 35 H 0.258611 36 H 0.149680 37 H 0.135912 38 H 0.185510 39 H 0.203950 40 H 0.100331 41 H 0.188834 42 H 0.196370 43 H 0.205465 44 H 0.218355 45 H 0.300760 46 H 0.229387 47 H 0.189785 48 H 0.174597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.590494 2 F -0.252899 3 F -0.281248 4 O 0.060039 5 N 0.479803 6 N -0.162715 7 N -0.370556 8 N 0.060197 9 N -0.296292 10 C 0.285083 11 C 0.132872 12 C -0.329201 13 C -0.440798 14 C -0.033644 15 C -0.246301 16 C 0.935394 17 C 0.573494 18 C -0.397500 19 C -0.688532 20 C 0.620785 21 C -0.091483 22 C -0.118610 23 C 0.817976 24 C -0.291651 25 C 0.126624 26 C 0.220498 27 C -0.012628 28 C -0.018635 29 C 0.071631 30 C -0.033122 31 C 0.271915 Electronic spatial extent (au): = 99951.3039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0768 Y= 0.7533 Z= -2.9372 Tot= 11.4844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.4711 YY= -196.5141 ZZ= -234.6476 XY= -91.2154 XZ= -82.5754 YZ= -4.6482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7399 YY= 14.6968 ZZ= -23.4367 XY= -91.2154 XZ= -82.5754 YZ= -4.6482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.2828 YYY= -5132.7411 ZZZ= -3946.4934 XYY= -952.7076 XXY= -1693.4337 XXZ= -1208.3966 XZZ= -940.1154 YZZ= -1569.6877 YYZ= -1193.7381 XYZ= -512.9378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4096.3779 YYYY= -94274.6273 ZZZZ= -59737.4946 XXXY= -2187.3032 XXXZ= -2742.2462 YYYX= -11220.7957 YYYZ= -27124.4199 ZZZX= -11877.5350 ZZZY= -24136.3084 XXYY= -16293.1544 XXZZ= -10845.3941 YYZZ= -21862.6204 XXYZ= -8414.3272 YYXZ= -4559.3897 ZZXY= -5089.2686 N-N= 3.126946139229D+03 E-N=-1.046066812061D+04 KE= 1.789534481535D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2.9 62886,7.941644,6.658585\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,0,1.137141,11.16223 8,5.060788\N,0,2.176264,10.890389,5.875291\N,0,2.718786,12.534248,4.42 3066\N,0,-0.480999,7.355521,6.489422\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,-0.0 86306,10.389859,5.134539\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,-1.460462,7.856 826,5.794843\C,0,-2.194803,7.253631,8.031952\C,0,-0.875208,7.013565,7. 768233\C,0,2.936705,4.705309,11.32714\C,0,0.108121,6.427776,8.697543\C ,0,-0.141888,6.379939,10.075009\C,0,0.780123,5.813294,10.940729\C,0,1. 975537,5.292002,10.43214\C,0,2.241598,5.342773,9.059781\C,0,1.310177,5 .90849,8.201748\C,0,0.055291,9.6666,2.739412\C,0,1.169638,9.361763,1.9 58926\C,0,1.256974,9.855259,0.666157\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. 074054,11.786644,5.917621\H,0,0.802462,12.52118,3.448702\H,0,0.991271, 7.991,5.300416\H,0,-2.195765,8.921236,4.114663\H,0,-2.751501,7.047801, 8.933986\H,0,-1.055165,6.803859,10.478655\H,0,0.585944,5.779298,12.006 698\H,0,3.170578,4.938231,8.674164\H,0,1.505585,5.945793,7.136353\H,0, 1.96336,8.748333,2.365242\H,0,0.385672,11.017539,-0.911554\H,0,-1.6447 4,11.582305,0.488388\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,-2.184047,6.45667 9,3.60762\H,0,-1.277991,7.380606,2.395326\\Version=ES64L-G16RevA.03\HF =-1795.3277576\RMSD=4.739e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 2 days 6 hours 26 minutes 44.2 seconds. Elapsed time: 0 days 13 hours 37 minutes 58.3 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 08:58:43 2024.