Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_tetrahydrofuran_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-18997.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 18999. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tetra hydrofuran) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=20,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=20/2; 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 -2.88967 8.11941 6.73637 F -1.8004 10.94456 2.9981 F 2.38851 9.34313 -0.05991 O 1.18368 8.32124 4.46498 N 1.09054 11.2872 4.95161 N 2.38033 11.05477 5.3101 N 2.21147 12.97631 4.10003 N -0.46371 7.30657 6.52969 N 3.54736 3.9615 12.09593 C 2.99998 12.09913 4.77578 C 1.0162 12.4244 4.2286 C 0.04501 10.32513 5.21833 C 0.05582 9.13267 4.22572 C -1.25861 8.3056 4.40974 C -1.27327 7.08188 3.49481 C -1.41281 7.88444 5.84137 C -2.15579 7.39128 8.10171 C -0.8613 7.02242 7.81914 C 2.79613 4.48402 11.36821 C 0.07406 6.37392 8.73946 C -0.23542 6.21546 10.09993 C 0.65016 5.59669 10.96411 C 1.88038 5.12006 10.48255 C 2.20256 5.27575 9.12581 C 1.30717 5.89539 8.27008 C 0.16979 9.63387 2.79587 C 1.24264 9.24876 1.9905 C 1.34234 9.73267 0.69483 C 0.40885 10.60044 0.14858 C -0.66189 10.99711 0.94273 C -0.75888 10.51188 2.23639 H 4.06704 12.23346 4.8892 H 0.08019 12.8044 3.84143 H 1.02575 7.87795 5.31761 H -2.1 8.95651 4.15202 H -2.71228 7.26274 9.01887 H -1.17597 6.5895 10.49205 H 0.40174 5.48173 12.01371 H 3.15231 4.90792 8.75231 H 1.5544 6.01029 7.22037 H 1.99436 8.57608 2.38332 H 0.52228 10.95752 -0.86833 H -1.41796 11.68054 0.57352 H -0.9086 10.85547 5.17507 H 0.18293 9.94683 6.23403 H -0.41153 6.44313 3.70213 H -2.18308 6.49669 3.64618 H -1.23213 7.3846 2.44533 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119407 6.736368 2 9 0 -1.800403 10.944558 2.998097 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183679 8.321244 4.464980 5 7 0 1.090543 11.287195 4.951609 6 7 0 2.380328 11.054774 5.310099 7 7 0 2.211472 12.976310 4.100031 8 7 0 -0.463713 7.306566 6.529693 9 7 0 3.547364 3.961499 12.095934 10 6 0 2.999984 12.099133 4.775775 11 6 0 1.016204 12.424399 4.228600 12 6 0 0.045005 10.325132 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796129 4.484016 11.368212 20 6 0 0.074056 6.373918 8.739456 21 6 0 -0.235424 6.215456 10.099929 22 6 0 0.650157 5.596687 10.964109 23 6 0 1.880378 5.120060 10.482545 24 6 0 2.202558 5.275749 9.125814 25 6 0 1.307171 5.895385 8.270083 26 6 0 0.169786 9.633871 2.795873 27 6 0 1.242636 9.248763 1.990500 28 6 0 1.342337 9.732674 0.694829 29 6 0 0.408849 10.600435 0.148575 30 6 0 -0.661893 10.997113 0.942733 31 6 0 -0.758881 10.511882 2.236392 32 1 0 4.067036 12.233460 4.889197 33 1 0 0.080187 12.804400 3.841430 34 1 0 1.025747 7.877946 5.317613 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018870 37 1 0 -1.175975 6.589503 10.492051 38 1 0 0.401742 5.481733 12.013709 39 1 0 3.152314 4.907918 8.752311 40 1 0 1.554402 6.010293 7.220368 41 1 0 1.994363 8.576084 2.383322 42 1 0 0.522283 10.957522 -0.868334 43 1 0 -1.417956 11.680536 0.573516 44 1 0 -0.908601 10.855468 5.175075 45 1 0 0.182926 9.946826 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183084 6.496686 3.646178 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810682 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668206 4.235359 4.792749 0.000000 5 N 5.390953 3.505878 5.529861 3.007050 0.000000 6 N 6.198673 4.778704 5.636198 3.101352 1.358705 7 N 7.520736 4.630056 5.525974 4.781128 2.198812 8 N 2.566849 5.243462 7.463615 2.829578 4.555378 9 N 9.351396 12.654342 13.344263 9.100870 10.523458 10 C 7.373616 5.247561 5.599397 4.203332 2.082337 11 C 6.330698 3.411355 5.456069 4.113369 1.349630 12 C 3.972656 2.952739 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409869 2.497906 14 C 2.847500 3.041445 5.861366 2.442959 3.834324 15 C 3.767885 3.930002 5.581922 2.917851 5.039304 16 C 1.742807 4.195085 7.169572 2.971022 4.317077 17 C 1.712575 6.228881 9.543183 5.024212 5.969923 18 C 2.547560 6.285501 8.833252 4.137547 5.497338 19 C 8.185255 11.529334 12.424936 8.060951 9.506054 20 C 3.980300 7.574137 9.570876 4.826436 6.286599 21 C 4.688669 8.674652 10.949411 6.180683 7.347511 22 C 6.063688 9.902642 11.772281 7.067286 8.290113 23 C 6.766337 10.172998 11.368192 6.851573 8.321577 24 C 6.302910 9.257862 10.047667 5.660082 7.402570 25 C 4.991199 7.933789 9.079920 4.514294 6.334889 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350762 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538735 29 C 7.773980 3.622015 2.354425 4.942310 4.899539 30 C 6.841813 2.350210 3.611907 4.792978 4.384777 31 C 5.523948 1.360945 4.067555 3.679543 3.375483 32 H 8.290554 6.297965 5.972024 4.878436 3.123912 33 H 6.256988 2.776120 5.703431 4.658884 2.134298 34 H 4.171533 4.771937 5.737733 0.973878 3.429451 35 H 2.828992 2.318107 6.167371 3.359177 4.031254 36 H 2.444416 7.115969 10.619330 6.085788 6.870247 37 H 4.402559 8.689980 11.473089 6.700185 7.609331 38 H 6.755818 10.769083 12.830814 8.102935 9.167938 39 H 7.133254 9.699557 9.894932 5.823017 7.706582 40 H 4.942917 7.309532 8.050212 3.615258 5.762649 41 H 6.558306 4.515293 2.590959 2.248433 3.842279 42 H 8.804989 4.510469 2.596652 5.985954 5.856905 43 H 7.268311 2.562523 4.511522 5.761670 5.061125 44 H 3.721333 2.354247 6.368916 3.362166 2.057402 45 H 3.610079 3.924326 6.696466 2.602607 2.065179 46 H 4.261186 4.763135 5.513900 2.579526 5.223254 47 H 3.561147 4.511100 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818825 3.285186 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277077 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885549 12.123774 7.632906 0.000000 10 C 1.326711 1.359346 6.167830 10.959263 0.000000 11 C 2.215028 1.322801 5.803223 11.828880 2.083406 12 C 2.448373 3.601794 3.330195 10.003186 3.474887 13 C 3.205260 4.408647 2.985447 10.043518 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694556 6.874159 3.149030 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194499 17 C 6.464570 8.141191 2.311179 7.761650 7.733547 18 C 5.750071 7.663061 1.378947 6.862692 7.067149 19 C 8.946982 11.193183 6.481097 1.169170 10.074313 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294082 9.364573 3.740217 4.834650 8.569255 22 C 8.046865 10.198633 4.881438 3.514068 9.278953 23 C 7.888281 10.127525 5.089264 2.593093 9.084503 24 C 6.927367 9.195500 4.239465 3.515305 8.131254 25 C 6.044209 8.267200 2.855945 4.836891 7.318626 26 C 3.636866 4.128100 4.445119 11.405042 4.243530 27 C 3.946613 4.391284 5.223795 11.635580 4.355530 28 C 4.911832 4.782465 6.572173 12.967413 5.000204 29 C 5.543869 4.950579 7.233920 14.023735 5.510994 30 C 5.322811 4.705526 6.698771 13.842384 5.414425 31 C 4.426854 4.285972 5.365968 12.596104 4.805923 32 H 2.100344 2.148890 6.891531 10.983281 1.081438 33 H 3.241732 2.153788 6.144002 12.583920 3.145730 34 H 3.453575 5.374176 2.003523 8.224521 4.691441 35 H 5.081064 5.894937 3.324621 10.952110 6.022873 36 H 7.353172 9.004620 3.354692 7.716838 8.603748 37 H 7.709641 9.650079 4.089227 5.638154 8.970533 38 H 8.939350 11.048534 5.844096 3.494683 10.145370 39 H 7.087216 9.360974 4.875366 3.497369 8.218857 40 H 5.456929 7.661177 2.496026 5.651601 6.718610 41 H 3.854724 4.728236 4.984597 10.864669 4.375726 42 H 6.452505 5.622590 8.308578 15.038873 6.268831 43 H 6.103586 5.223800 7.451056 14.731057 6.111661 44 H 3.297728 3.922824 3.824607 10.736886 4.121065 45 H 2.628645 4.224539 2.734325 9.028039 3.833373 46 H 5.625594 7.051305 2.956920 9.606632 6.691899 47 H 6.661046 7.842425 3.453520 10.519676 7.715413 48 H 5.892959 6.772273 4.156752 11.300239 6.750454 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708725 2.536088 1.563852 0.000000 15 C 5.858557 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098931 4.665282 4.790304 3.907887 4.700866 18 C 6.752656 4.300405 4.266965 3.664481 4.344321 19 C 10.825520 8.916744 8.951791 8.914354 9.235764 20 C 7.605510 5.292565 5.290077 4.924817 5.461027 21 C 8.636553 6.387336 6.565163 6.147671 6.742064 22 C 9.597850 7.465812 7.632980 7.344477 7.854667 23 C 9.654636 7.627142 7.653626 7.541872 7.913448 24 C 8.746047 6.739415 6.595098 6.587943 6.859423 25 C 7.684157 5.525296 5.329430 5.224422 5.556048 26 C 3.249027 2.522246 1.519420 2.531635 3.013900 27 C 3.891661 3.607187 2.533417 3.605341 3.645287 28 C 4.454131 4.743012 3.805560 4.754156 4.659185 29 C 4.510247 5.090248 4.347647 5.119004 5.138779 30 C 3.956018 4.385433 3.843075 4.429498 4.713380 31 C 3.282917 3.094039 2.554087 3.137013 3.689600 32 H 3.127367 4.463942 5.113212 6.634790 7.549966 33 H 1.081864 2.836172 3.691861 4.728061 5.890609 34 H 4.675070 2.638263 1.925445 2.495072 3.040035 35 H 4.662922 2.758841 2.164263 1.094559 2.151669 36 H 7.968124 5.605795 5.842375 4.944169 5.711280 37 H 8.836429 6.577068 6.874008 6.320311 7.015220 38 H 10.449215 8.352419 8.608244 8.279573 8.828238 39 H 9.029087 7.175694 6.922926 7.061046 7.207856 40 H 7.097964 4.990417 4.578532 4.591413 4.798312 41 H 4.378513 3.859592 2.731695 3.842048 3.761046 42 H 5.326765 6.138015 5.431114 6.169467 6.105870 43 H 4.453999 5.054869 4.690648 5.111967 5.450006 44 H 2.657486 1.092013 2.190755 2.685159 4.146840 45 H 3.294613 1.092602 2.170790 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164954 1.092501 47 H 6.761098 4.700325 3.506706 2.170219 1.092303 48 H 5.799539 4.238793 2.807911 2.169757 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429894 0.000000 18 C 2.226841 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463705 4.229866 0.000000 21 C 4.723037 3.010524 2.498981 3.714396 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805943 24 C 5.537482 4.951715 3.761051 2.451024 2.426060 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852290 6.212040 5.754654 10.339424 6.779575 27 C 4.872569 7.235085 6.584544 10.632856 7.428238 28 C 6.123205 8.519444 7.934566 11.982614 8.809416 29 C 6.565283 8.951448 8.558800 12.999613 9.580124 30 C 5.852283 8.153817 7.944994 12.769846 9.094198 31 C 4.508538 6.789070 6.584369 11.504929 7.752830 32 H 7.060400 8.514137 7.747774 10.180703 8.068619 33 H 5.516772 7.242338 7.080950 11.543725 8.083427 34 H 2.494173 4.255612 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800448 5.695693 36 H 3.488790 1.080453 2.218828 6.601760 2.937979 37 H 4.833405 2.704924 2.725963 4.580212 2.163480 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673855 3.409544 40 H 3.770728 4.055790 2.686740 4.590862 2.152040 41 H 4.903595 7.164323 6.333785 9.905357 6.995538 42 H 7.629449 10.017578 9.636989 14.028889 10.654575 43 H 6.493122 8.695736 8.631743 13.640890 9.852354 44 H 3.086287 4.703326 4.656776 9.626805 5.809881 45 H 2.637039 3.935561 3.486420 7.939203 4.365167 46 H 2.766997 4.826777 4.181830 8.537922 5.061154 47 H 2.708884 4.544537 4.408757 9.406020 5.572363 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074589 9.124127 9.076648 7.949437 6.725838 27 C 8.783419 9.706408 9.464023 8.223077 7.119162 28 C 10.164451 11.092503 10.833517 9.575263 8.491790 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339263 11.459234 11.489600 10.387584 9.143025 31 C 8.975996 10.115215 10.199827 9.146111 7.873122 32 H 9.048716 9.624260 9.309537 8.356730 7.695352 33 H 9.092997 10.149313 10.314755 9.439797 8.297767 34 H 5.217755 6.101486 5.917166 4.760116 3.567468 35 H 6.809383 8.078143 8.404604 7.536491 6.159366 36 H 2.898324 4.226776 5.275025 5.302373 4.311182 37 H 1.085499 2.131497 3.391260 3.873892 3.403668 38 H 2.146365 1.084705 2.159082 3.409590 3.873712 39 H 3.873306 3.409874 2.157901 1.084823 2.147600 40 H 3.396681 3.873542 3.397142 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509777 6.504793 42 H 11.973475 12.990828 12.835998 11.618471 10.476256 43 H 11.046177 12.216985 12.333195 11.281455 10.006569 44 H 6.799784 7.974799 8.297141 7.511386 6.252291 45 H 5.389184 6.443264 6.650480 5.853228 4.671575 46 H 6.404275 7.387831 7.278561 6.132915 4.911232 47 H 6.747101 7.898694 8.071105 7.123970 5.824426 48 H 7.807255 8.905575 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395115 2.379496 2.720055 2.393828 1.385067 32 H 5.131123 5.028727 5.592016 6.206658 6.282189 33 H 3.339681 4.173701 4.574890 4.313080 3.495628 34 H 3.189846 3.604977 4.991030 5.874646 5.631777 35 H 2.729447 3.991340 4.940068 5.002436 4.065921 36 H 7.256324 8.305637 9.582804 9.978165 9.130915 37 H 8.385130 9.230261 10.592780 11.206549 10.529994 38 H 10.112495 10.740686 12.127335 12.922173 12.414397 39 H 8.167574 8.259049 9.564377 10.675000 10.612068 40 H 5.884185 6.159254 7.515567 8.508346 8.317995 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911869 3.407594 2.148539 1.083735 2.164210 43 H 3.413009 3.872998 3.380547 2.164350 1.083983 44 H 2.883716 4.165434 5.138092 5.202540 4.241892 45 H 3.452397 4.429202 5.663290 6.124624 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330635 47 H 4.012598 4.695823 5.622337 5.982650 5.465938 48 H 2.673477 3.131527 3.899436 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769808 0.000000 33 H 2.921613 4.161581 0.000000 34 H 4.429045 5.329492 5.229068 0.000000 35 H 2.808452 7.022406 4.433501 3.506027 0.000000 36 H 7.770116 9.365968 8.081692 5.296282 5.189413 37 H 9.149586 9.525512 9.188778 5.769096 6.830270 38 H 11.056463 10.477541 10.977750 7.139252 8.952040 39 H 9.442407 8.332102 9.793321 5.014031 8.070975 40 H 7.103210 7.104611 7.729840 2.718102 5.607999 41 H 3.368866 4.894056 4.865060 3.167914 4.476252 42 H 3.388112 6.880585 5.078217 6.928435 6.007025 43 H 2.136654 7.001140 3.766532 6.552696 4.548754 44 H 2.962486 5.170837 2.560204 3.553541 2.464167 45 H 4.145770 4.703571 3.728381 2.414629 3.244575 46 H 4.338635 7.415836 6.381765 2.595046 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512672 48 H 3.169782 7.587169 5.748523 3.686656 2.477274 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673130 2.455970 0.000000 39 H 6.325318 4.958680 4.304838 0.000000 40 H 4.796641 4.300506 4.958237 2.472934 0.000000 41 H 8.240620 8.930231 10.239912 7.440451 5.493074 42 H 11.039502 12.289102 13.998065 11.664972 9.537685 43 H 9.618535 11.151435 13.138283 11.560641 9.228608 44 H 5.561988 6.822036 8.795507 8.041206 5.807351 45 H 4.831341 5.590077 7.306820 6.367856 4.283702 46 H 5.850892 6.834389 8.406433 6.368850 4.053428 47 H 5.452770 6.920178 8.816293 7.554022 5.194248 48 H 6.739222 8.086103 9.891630 8.070648 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470816 7.181940 6.132700 1.771567 0.000000 46 H 3.475207 6.491597 6.183162 4.678180 4.363461 47 H 4.834228 6.899195 6.074453 4.791744 4.919192 48 H 3.440024 5.179200 4.689699 4.427540 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907459190 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: Karplus/York (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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.13D-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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3623 3405. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3647 3646. Error on total polarization charges = 0.01500 SCF Done: E(RM06L) = -1795.66102330 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0034 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 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 0.12030152D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3623 3405. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3647 3646. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 5 New state 5 was old state 7 New state 7 was old state 1 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 10 was old state 11 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 140 NMult 130 NNew 10 Iteration 9 Dimension 150 NMult 140 NNew 10 Iteration 10 Dimension 159 NMult 150 NNew 9 Iteration 11 Dimension 167 NMult 159 NNew 8 Iteration 12 Dimension 173 NMult 167 NNew 6 Iteration 13 Dimension 178 NMult 173 NNew 5 Iteration 14 Dimension 180 NMult 178 NNew 2 Iteration 15 Dimension 182 NMult 180 NNew 2 Iteration 16 Dimension 184 NMult 182 NNew 2 Iteration 17 Dimension 186 NMult 184 NNew 2 Iteration 18 Dimension 188 NMult 186 NNew 2 Iteration 19 Dimension 190 NMult 188 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 0.3741 -0.2333 0.2836 0.2748 0.0242 2 -1.1598 0.8318 -1.1101 3.2693 0.3045 3 1.1586 -0.9022 1.2389 3.6914 0.3616 4 -0.3527 -0.1525 0.5324 0.4311 0.0450 5 0.3319 -0.3620 0.6076 0.6104 0.0642 6 0.0629 -0.0661 0.0519 0.0110 0.0012 7 -0.0152 0.0645 0.0146 0.0046 0.0005 8 -0.0660 -0.0995 0.1818 0.0473 0.0051 9 0.0330 0.0557 0.0168 0.0045 0.0005 10 -0.1453 -0.1218 0.1481 0.0579 0.0065 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0470 0.0293 -0.0356 0.0043 0.0219 2 0.1544 -0.1108 0.1478 0.0580 0.2766 3 -0.1623 0.1263 -0.1737 0.0725 0.3288 4 0.0530 0.0225 -0.0799 0.0097 0.0413 5 -0.0498 0.0544 -0.0915 0.0138 0.0584 6 -0.0099 0.0101 -0.0080 0.0003 0.0011 7 0.0025 -0.0098 -0.0022 0.0001 0.0004 8 0.0101 0.0153 -0.0283 0.0011 0.0047 9 -0.0052 -0.0086 -0.0025 0.0001 0.0004 10 0.0237 0.0199 -0.0241 0.0015 0.0061 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.9299 -0.7641 0.5558 2 3.6051 2.5508 -1.8143 3 -4.1342 -2.6995 1.9181 4 -1.5596 0.0849 -0.8934 5 -2.0241 -0.9989 0.5393 6 -0.1871 -0.0821 0.1626 7 -0.0396 -0.1284 -0.1040 8 -0.5534 0.1741 -0.1525 9 0.1385 0.0309 0.1478 10 -0.6871 -0.1287 -0.4534 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0178 0.6990 -1.2417 -0.5481 -0.8243 0.0916 2 0.0078 -2.7160 4.7936 1.7352 2.7740 -0.0336 3 -0.0604 3.1392 -5.5446 -1.7672 -2.9704 -0.0700 4 -0.2595 0.8680 -1.3085 0.8051 0.8307 -1.2018 5 -0.1142 1.4051 -2.5798 -0.4703 -0.9640 -0.3878 6 -0.0055 0.3091 -0.1291 -0.1465 -0.1248 -0.0271 7 -0.0183 -0.4080 -0.2791 0.0867 -0.0665 0.0236 8 -0.0639 0.5299 -0.0711 0.1660 0.0964 -0.5032 9 0.0833 -0.2740 -0.1697 -0.0900 -0.0686 -0.1207 10 -0.3336 0.7226 -0.0302 0.5443 0.3517 -0.2821 <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 3.9966 0.0870 3.7291 2.6042 89.04 2 32.9788 67.7649 -70.8595 9.9614 89.71 3 19.2631 102.1992 -135.7651 -4.7676 90.12 4 -22.0036 -24.1156 3.7442 -14.1250 93.03 5 -18.4042 62.2968 -56.4462 -4.1845 90.59 6 0.6674 -0.7584 -1.1274 -0.4061 93.76 7 1.4127 0.8376 3.8427 2.0310 37.83 8 1.7625 -3.6136 7.9114 2.0201 86.05 9 -2.1103 -1.4441 -2.1439 -1.8994 129.56 10 -24.4876 2.2565 -10.7715 -11.0008 104.01 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) 1 245.9890 -126.0456 -111.4476 2.8319 2 2956.7980 -1500.3792 -1424.2705 10.7161 3 3387.4054 -1722.3594 -1680.5246 -5.1595 4 -389.0141 9.1540 336.3534 -14.5022 5 475.1162 -255.6881 -231.7145 -4.0955 6 8.3229 -3.8376 -5.9716 -0.4954 7 -0.4250 5.8533 1.0753 2.1679 8 -25.8450 12.2494 19.6076 2.0040 9 -3.2301 -1.2168 -1.7544 -2.0671 10 -70.5832 -11.0843 47.4644 -11.4010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0176 -0.0068 -0.0101 0.0345 0.0230 2 -0.1791 -0.0921 -0.1641 0.4353 0.2902 3 -0.1881 -0.1140 -0.2152 0.5172 0.3448 4 -0.0187 -0.0034 -0.0425 0.0647 0.0431 5 -0.0165 -0.0197 -0.0556 0.0918 0.0612 6 -0.0006 -0.0007 -0.0004 0.0017 0.0011 7 0.0000 -0.0006 0.0000 0.0007 0.0005 8 -0.0007 -0.0015 -0.0051 0.0073 0.0049 9 -0.0002 -0.0005 0.0000 0.0007 0.0005 10 -0.0034 -0.0024 -0.0036 0.0094 0.0063 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5897 eV 345.39 nm f=0.0242 =0.000 112 -> 114 0.64398 113 -> 114 -0.28739 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52910308 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 3.8019 eV 326.11 nm f=0.3045 =0.000 111 -> 114 0.40355 112 -> 114 0.25696 113 -> 114 0.50627 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9986 eV 310.07 nm f=0.3616 =0.000 110 -> 114 -0.10097 111 -> 114 0.57422 112 -> 114 -0.12941 113 -> 114 -0.35564 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2614 eV 290.95 nm f=0.0450 =0.000 108 -> 114 -0.15307 109 -> 114 -0.13031 110 -> 114 -0.15395 112 -> 115 -0.10073 113 -> 114 0.10191 113 -> 115 0.60986 113 -> 117 -0.16208 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2906 eV 288.97 nm f=0.0642 =0.000 110 -> 114 0.67587 113 -> 115 0.12795 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.3952 eV 282.09 nm f=0.0012 =0.000 108 -> 114 -0.39656 109 -> 114 0.52039 112 -> 115 -0.25631 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3965 eV 282.01 nm f=0.0005 =0.000 108 -> 114 -0.23122 109 -> 114 0.15722 112 -> 115 0.61308 113 -> 116 0.16962 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4302 eV 279.86 nm f=0.0051 =0.000 108 -> 114 0.20868 109 -> 114 0.16246 112 -> 115 -0.11984 113 -> 116 0.63371 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5629 eV 271.72 nm f=0.0005 =0.000 107 -> 114 0.69382 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6153 eV 268.64 nm f=0.0065 =0.000 105 -> 114 -0.14157 106 -> 114 0.12786 107 -> 114 0.11795 108 -> 114 0.25317 109 -> 114 0.21045 111 -> 115 0.21262 113 -> 115 0.21436 113 -> 116 -0.16657 113 -> 117 0.43863 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58679 -24.53509 -24.52673 -18.97915 -14.27120 Alpha occ. eigenvalues -- -14.20711 -14.19806 -14.18249 -14.17762 -10.15108 Alpha occ. eigenvalues -- -10.14820 -10.14803 -10.13636 -10.12169 -10.11191 Alpha occ. eigenvalues -- -10.11188 -10.10570 -10.10188 -10.10155 -10.09784 Alpha occ. eigenvalues -- -10.09447 -10.09221 -10.08887 -10.08450 -10.08392 Alpha occ. eigenvalues -- -10.07837 -10.07795 -10.07613 -10.07490 -10.07301 Alpha occ. eigenvalues -- -10.05519 -7.94373 -5.85477 -5.85066 -5.84722 Alpha occ. eigenvalues -- -1.22276 -1.21706 -1.05211 -1.02178 -0.95354 Alpha occ. eigenvalues -- -0.88355 -0.88039 -0.85354 -0.85197 -0.82063 Alpha occ. eigenvalues -- -0.80110 -0.78554 -0.77608 -0.75347 -0.74190 Alpha occ. eigenvalues -- -0.73404 -0.71539 -0.70572 -0.64921 -0.63805 Alpha occ. eigenvalues -- -0.61974 -0.60859 -0.60245 -0.59687 -0.58193 Alpha occ. eigenvalues -- -0.56924 -0.56468 -0.53692 -0.53352 -0.51972 Alpha occ. eigenvalues -- -0.51417 -0.50877 -0.49664 -0.49046 -0.47384 Alpha occ. eigenvalues -- -0.46403 -0.45529 -0.44750 -0.44625 -0.43639 Alpha occ. eigenvalues -- -0.43513 -0.43284 -0.42487 -0.41737 -0.41389 Alpha occ. eigenvalues -- -0.41055 -0.40920 -0.40465 -0.40222 -0.39703 Alpha occ. eigenvalues -- -0.38815 -0.38446 -0.38260 -0.37934 -0.36110 Alpha occ. eigenvalues -- -0.35757 -0.35745 -0.35359 -0.34493 -0.34157 Alpha occ. eigenvalues -- -0.33720 -0.33658 -0.33371 -0.32522 -0.31994 Alpha occ. eigenvalues -- -0.31447 -0.31219 -0.28814 -0.28304 -0.27403 Alpha occ. eigenvalues -- -0.26970 -0.26671 -0.26061 -0.26053 -0.25605 Alpha occ. eigenvalues -- -0.24288 -0.23180 -0.22156 Alpha virt. eigenvalues -- -0.09905 -0.07107 -0.05897 -0.05304 -0.04083 Alpha virt. eigenvalues -- -0.03498 -0.02553 -0.01239 -0.01078 -0.00806 Alpha virt. eigenvalues -- -0.00281 0.00025 0.00361 0.00480 0.00718 Alpha virt. eigenvalues -- 0.00903 0.01659 0.02038 0.02109 0.02359 Alpha virt. eigenvalues -- 0.02658 0.03031 0.03667 0.04047 0.04083 Alpha virt. eigenvalues -- 0.04623 0.04888 0.05005 0.05040 0.05558 Alpha virt. eigenvalues -- 0.05765 0.05992 0.06359 0.06402 0.06876 Alpha virt. eigenvalues -- 0.07151 0.07450 0.07692 0.07949 0.08155 Alpha virt. eigenvalues -- 0.08445 0.08706 0.09090 0.09396 0.09452 Alpha virt. eigenvalues -- 0.09805 0.10244 0.10349 0.10447 0.10548 Alpha virt. eigenvalues -- 0.10837 0.11122 0.11358 0.11434 0.11802 Alpha virt. eigenvalues -- 0.11847 0.11908 0.12045 0.12365 0.12425 Alpha virt. eigenvalues -- 0.12671 0.12808 0.13010 0.13046 0.13276 Alpha virt. eigenvalues -- 0.13574 0.13657 0.13751 0.14066 0.14232 Alpha virt. eigenvalues -- 0.14331 0.14518 0.14857 0.14905 0.15176 Alpha virt. eigenvalues -- 0.15214 0.15560 0.15855 0.16145 0.16248 Alpha virt. eigenvalues -- 0.16467 0.16721 0.16868 0.17005 0.17165 Alpha virt. eigenvalues -- 0.17329 0.17523 0.17667 0.17846 0.18267 Alpha virt. eigenvalues -- 0.18344 0.18638 0.18762 0.18908 0.19507 Alpha virt. eigenvalues -- 0.19555 0.19790 0.20060 0.20316 0.20529 Alpha virt. eigenvalues -- 0.20722 0.20901 0.21326 0.21584 0.21964 Alpha virt. eigenvalues -- 0.22040 0.22146 0.22439 0.22656 0.22852 Alpha virt. eigenvalues -- 0.22988 0.23360 0.23411 0.23650 0.23774 Alpha virt. eigenvalues -- 0.24025 0.24198 0.24334 0.24396 0.24842 Alpha virt. eigenvalues -- 0.24998 0.25182 0.25531 0.25765 0.25900 Alpha virt. eigenvalues -- 0.26093 0.26200 0.26472 0.26590 0.26857 Alpha virt. eigenvalues -- 0.26901 0.27077 0.27288 0.27575 0.27856 Alpha virt. eigenvalues -- 0.27991 0.28114 0.28335 0.29022 0.29215 Alpha virt. eigenvalues -- 0.29367 0.29523 0.29578 0.29710 0.29956 Alpha virt. eigenvalues -- 0.30140 0.30490 0.30622 0.30884 0.31017 Alpha virt. eigenvalues -- 0.31474 0.31844 0.32063 0.32243 0.32785 Alpha virt. eigenvalues -- 0.33020 0.33289 0.33954 0.34008 0.34195 Alpha virt. eigenvalues -- 0.34245 0.34859 0.34920 0.35361 0.35714 Alpha virt. eigenvalues -- 0.35989 0.36165 0.36829 0.36979 0.37215 Alpha virt. eigenvalues -- 0.37650 0.37860 0.38190 0.38421 0.38683 Alpha virt. eigenvalues -- 0.38950 0.39301 0.39509 0.39982 0.40141 Alpha virt. eigenvalues -- 0.40302 0.40620 0.40749 0.41247 0.41705 Alpha virt. eigenvalues -- 0.42285 0.42394 0.42652 0.43219 0.43395 Alpha virt. eigenvalues -- 0.43704 0.44013 0.44107 0.44319 0.44594 Alpha virt. eigenvalues -- 0.44887 0.45333 0.45454 0.45882 0.46306 Alpha virt. eigenvalues -- 0.46729 0.47053 0.47199 0.47470 0.47639 Alpha virt. eigenvalues -- 0.48153 0.48439 0.48851 0.49037 0.49397 Alpha virt. eigenvalues -- 0.49626 0.50134 0.50385 0.50699 0.50898 Alpha virt. eigenvalues -- 0.51436 0.51560 0.51979 0.52314 0.52921 Alpha virt. eigenvalues -- 0.53302 0.54009 0.54075 0.54459 0.54501 Alpha virt. eigenvalues -- 0.54658 0.55287 0.55695 0.56186 0.56614 Alpha virt. eigenvalues -- 0.57027 0.57417 0.57681 0.57892 0.58213 Alpha virt. eigenvalues -- 0.58364 0.59119 0.59212 0.59497 0.59650 Alpha virt. eigenvalues -- 0.60030 0.60512 0.60864 0.61015 0.61249 Alpha virt. eigenvalues -- 0.61614 0.61924 0.62354 0.62531 0.63079 Alpha virt. eigenvalues -- 0.63625 0.63794 0.64054 0.64231 0.64525 Alpha virt. eigenvalues -- 0.64763 0.65469 0.65685 0.66210 0.66473 Alpha virt. eigenvalues -- 0.66978 0.67394 0.67569 0.67691 0.67894 Alpha virt. eigenvalues -- 0.68384 0.68711 0.68919 0.69296 0.69760 Alpha virt. eigenvalues -- 0.70279 0.70614 0.70873 0.71340 0.71520 Alpha virt. eigenvalues -- 0.71779 0.72104 0.72308 0.72944 0.73091 Alpha virt. eigenvalues -- 0.73316 0.73678 0.74073 0.74558 0.74913 Alpha virt. eigenvalues -- 0.75445 0.75579 0.75764 0.76147 0.76176 Alpha virt. eigenvalues -- 0.76669 0.76874 0.77259 0.77720 0.77838 Alpha virt. eigenvalues -- 0.78469 0.78818 0.79168 0.79786 0.80104 Alpha virt. eigenvalues -- 0.80329 0.80538 0.81019 0.81343 0.81591 Alpha virt. eigenvalues -- 0.81836 0.82200 0.82246 0.83015 0.83064 Alpha virt. eigenvalues -- 0.83405 0.83813 0.84181 0.84408 0.85257 Alpha virt. eigenvalues -- 0.85527 0.85989 0.86373 0.86691 0.86972 Alpha virt. eigenvalues -- 0.87031 0.87306 0.87445 0.87674 0.88026 Alpha virt. eigenvalues -- 0.88222 0.88435 0.89105 0.89254 0.89696 Alpha virt. eigenvalues -- 0.89958 0.90553 0.90746 0.91213 0.91647 Alpha virt. eigenvalues -- 0.92004 0.92105 0.92475 0.92846 0.93593 Alpha virt. eigenvalues -- 0.93661 0.93956 0.94354 0.94735 0.94790 Alpha virt. eigenvalues -- 0.95141 0.95939 0.96145 0.96260 0.96982 Alpha virt. eigenvalues -- 0.97336 0.98094 0.98388 0.98643 0.98954 Alpha virt. eigenvalues -- 0.99310 0.99838 1.00200 1.00395 1.00844 Alpha virt. eigenvalues -- 1.01263 1.01515 1.02303 1.02519 1.02669 Alpha virt. eigenvalues -- 1.03006 1.03728 1.03971 1.04356 1.05216 Alpha virt. eigenvalues -- 1.05424 1.05925 1.06530 1.07107 1.07638 Alpha virt. eigenvalues -- 1.07892 1.09211 1.09373 1.09485 1.10003 Alpha virt. eigenvalues -- 1.10183 1.11214 1.11547 1.11725 1.12318 Alpha virt. eigenvalues -- 1.12747 1.13684 1.13819 1.14924 1.15808 Alpha virt. eigenvalues -- 1.16416 1.16626 1.16848 1.17016 1.17549 Alpha virt. eigenvalues -- 1.18038 1.18701 1.19212 1.19937 1.20328 Alpha virt. eigenvalues -- 1.20519 1.20967 1.21284 1.21727 1.22550 Alpha virt. eigenvalues -- 1.23099 1.23285 1.24152 1.24675 1.25246 Alpha virt. eigenvalues -- 1.26805 1.27040 1.27304 1.27762 1.28439 Alpha virt. eigenvalues -- 1.28600 1.29195 1.30309 1.30465 1.31500 Alpha virt. eigenvalues -- 1.31861 1.32541 1.32749 1.33397 1.34109 Alpha virt. eigenvalues -- 1.34371 1.35052 1.35615 1.35991 1.36694 Alpha virt. eigenvalues -- 1.37647 1.38288 1.38808 1.39174 1.40562 Alpha virt. eigenvalues -- 1.40969 1.41287 1.41953 1.42166 1.42409 Alpha virt. eigenvalues -- 1.43481 1.43803 1.43849 1.44485 1.45099 Alpha virt. eigenvalues -- 1.45264 1.45923 1.46276 1.47132 1.47808 Alpha virt. eigenvalues -- 1.47957 1.49058 1.49537 1.49704 1.50943 Alpha virt. eigenvalues -- 1.51128 1.51762 1.52961 1.53373 1.53806 Alpha virt. eigenvalues -- 1.54044 1.54409 1.54691 1.55289 1.56569 Alpha virt. eigenvalues -- 1.58070 1.58551 1.58772 1.59927 1.60160 Alpha virt. eigenvalues -- 1.61212 1.61628 1.63017 1.63409 1.64141 Alpha virt. eigenvalues -- 1.65415 1.66634 1.67036 1.67847 1.68759 Alpha virt. eigenvalues -- 1.69438 1.69927 1.70495 1.71442 1.72856 Alpha virt. eigenvalues -- 1.73337 1.74222 1.74801 1.75387 1.75582 Alpha virt. eigenvalues -- 1.76981 1.77916 1.79127 1.79894 1.80478 Alpha virt. eigenvalues -- 1.81882 1.82133 1.82314 1.83500 1.84146 Alpha virt. eigenvalues -- 1.84520 1.86560 1.87223 1.87403 1.89870 Alpha virt. eigenvalues -- 1.90330 1.90478 1.90904 1.91581 1.92758 Alpha virt. eigenvalues -- 1.92931 1.93294 1.95225 1.95821 1.97049 Alpha virt. eigenvalues -- 1.97603 1.99913 2.00603 2.01120 2.02513 Alpha virt. eigenvalues -- 2.02744 2.03538 2.05270 2.05707 2.06476 Alpha virt. eigenvalues -- 2.07895 2.07946 2.08274 2.08991 2.09899 Alpha virt. eigenvalues -- 2.10911 2.12109 2.12583 2.12865 2.13332 Alpha virt. eigenvalues -- 2.14770 2.15700 2.16216 2.17995 2.18338 Alpha virt. eigenvalues -- 2.19660 2.20096 2.21394 2.22840 2.23379 Alpha virt. eigenvalues -- 2.24629 2.26862 2.28524 2.29352 2.30469 Alpha virt. eigenvalues -- 2.30885 2.32083 2.33093 2.34186 2.35053 Alpha virt. eigenvalues -- 2.37648 2.39116 2.39788 2.40983 2.41696 Alpha virt. eigenvalues -- 2.42447 2.42906 2.43905 2.45515 2.47252 Alpha virt. eigenvalues -- 2.47791 2.49168 2.50361 2.50603 2.51466 Alpha virt. eigenvalues -- 2.52318 2.53248 2.55011 2.55662 2.57478 Alpha virt. eigenvalues -- 2.57660 2.58989 2.59768 2.60061 2.61036 Alpha virt. eigenvalues -- 2.62209 2.62567 2.64236 2.66460 2.67111 Alpha virt. eigenvalues -- 2.68411 2.69253 2.69472 2.71712 2.73213 Alpha virt. eigenvalues -- 2.73295 2.76349 2.78181 2.79296 2.80299 Alpha virt. eigenvalues -- 2.81541 2.82054 2.82963 2.83777 2.86155 Alpha virt. eigenvalues -- 2.86964 2.87503 2.88923 2.90116 2.90473 Alpha virt. eigenvalues -- 2.92386 2.92544 2.93544 2.93782 2.93798 Alpha virt. eigenvalues -- 2.94453 2.94900 2.96598 2.96805 2.97619 Alpha virt. eigenvalues -- 2.97715 2.98912 3.00098 3.00836 3.01525 Alpha virt. eigenvalues -- 3.02922 3.03217 3.04307 3.04815 3.07370 Alpha virt. eigenvalues -- 3.07922 3.08248 3.09311 3.11312 3.11674 Alpha virt. eigenvalues -- 3.12081 3.13136 3.14307 3.15072 3.16037 Alpha virt. eigenvalues -- 3.16935 3.17636 3.18345 3.18881 3.20025 Alpha virt. eigenvalues -- 3.21155 3.22413 3.23154 3.24635 3.24996 Alpha virt. eigenvalues -- 3.25773 3.27289 3.28538 3.29529 3.30014 Alpha virt. eigenvalues -- 3.30518 3.31765 3.33250 3.33934 3.34418 Alpha virt. eigenvalues -- 3.34774 3.35062 3.36944 3.38380 3.38615 Alpha virt. eigenvalues -- 3.39341 3.40291 3.40668 3.41456 3.42528 Alpha virt. eigenvalues -- 3.43854 3.44443 3.44855 3.45204 3.45487 Alpha virt. eigenvalues -- 3.46635 3.46720 3.47198 3.47367 3.47955 Alpha virt. eigenvalues -- 3.48579 3.48817 3.49715 3.50260 3.51518 Alpha virt. eigenvalues -- 3.52246 3.52856 3.53218 3.53309 3.53514 Alpha virt. eigenvalues -- 3.54705 3.54996 3.55420 3.56970 3.57358 Alpha virt. eigenvalues -- 3.58366 3.58621 3.59913 3.60624 3.61004 Alpha virt. eigenvalues -- 3.61382 3.62303 3.62583 3.63259 3.63554 Alpha virt. eigenvalues -- 3.63849 3.64124 3.65091 3.65522 3.65750 Alpha virt. eigenvalues -- 3.66002 3.66814 3.67347 3.68533 3.69026 Alpha virt. eigenvalues -- 3.69284 3.69936 3.71270 3.71628 3.72014 Alpha virt. eigenvalues -- 3.72842 3.72977 3.73692 3.74232 3.75007 Alpha virt. eigenvalues -- 3.75635 3.76256 3.76743 3.77198 3.77495 Alpha virt. eigenvalues -- 3.79247 3.80610 3.80755 3.81085 3.81830 Alpha virt. eigenvalues -- 3.82598 3.83307 3.83711 3.84866 3.85512 Alpha virt. eigenvalues -- 3.86488 3.86935 3.87262 3.88221 3.88597 Alpha virt. eigenvalues -- 3.89155 3.91036 3.91616 3.92618 3.93595 Alpha virt. eigenvalues -- 3.95209 3.95742 3.96166 3.97448 3.98330 Alpha virt. eigenvalues -- 3.98777 3.99980 4.00726 4.01953 4.03397 Alpha virt. eigenvalues -- 4.05565 4.07539 4.08709 4.09447 4.09826 Alpha virt. eigenvalues -- 4.10879 4.12374 4.13128 4.14404 4.14915 Alpha virt. eigenvalues -- 4.15477 4.15851 4.16638 4.17632 4.19475 Alpha virt. eigenvalues -- 4.19948 4.20954 4.23058 4.23804 4.24444 Alpha virt. eigenvalues -- 4.26014 4.27266 4.27592 4.29263 4.29439 Alpha virt. eigenvalues -- 4.31570 4.32843 4.35465 4.39467 4.41098 Alpha virt. eigenvalues -- 4.45197 4.45796 4.48147 4.53373 4.59513 Alpha virt. eigenvalues -- 4.60344 4.61294 4.63405 4.66545 4.67926 Alpha virt. eigenvalues -- 4.70816 4.77761 4.78750 4.81906 4.88807 Alpha virt. eigenvalues -- 4.90403 4.91137 4.91648 4.92811 4.95570 Alpha virt. eigenvalues -- 4.98070 5.05172 5.08575 5.12545 5.12824 Alpha virt. eigenvalues -- 5.15085 5.15764 5.17899 5.19480 5.20278 Alpha virt. eigenvalues -- 5.20692 5.23963 5.26745 5.27501 5.27965 Alpha virt. eigenvalues -- 5.31057 5.33167 5.37157 5.38344 5.39400 Alpha virt. eigenvalues -- 5.41383 5.44096 5.47015 5.51624 5.57854 Alpha virt. eigenvalues -- 5.63858 5.65407 5.70368 5.74207 5.78693 Alpha virt. eigenvalues -- 5.82653 5.87323 6.04896 6.07341 6.48089 Alpha virt. eigenvalues -- 6.58166 6.62680 6.75068 6.90666 6.97017 Alpha virt. eigenvalues -- 7.13511 7.28191 7.32711 7.44291 7.67699 Alpha virt. eigenvalues -- 8.18929 8.25643 8.26161 8.27339 8.27607 Alpha virt. eigenvalues -- 8.30339 8.31552 8.35940 8.36823 8.42081 Alpha virt. eigenvalues -- 8.44471 8.44983 8.46311 8.47908 8.48464 Alpha virt. eigenvalues -- 8.50487 8.52057 8.52698 8.53738 8.56772 Alpha virt. eigenvalues -- 8.56881 8.57326 8.58418 8.61245 8.63477 Alpha virt. eigenvalues -- 8.64786 8.65765 8.66772 8.67946 8.68541 Alpha virt. eigenvalues -- 8.69876 8.70540 8.70776 8.71958 8.72967 Alpha virt. eigenvalues -- 8.73925 8.74755 8.79073 8.80330 8.81103 Alpha virt. eigenvalues -- 8.82274 8.83696 8.87038 8.88057 8.89792 Alpha virt. eigenvalues -- 8.90010 8.90761 8.92803 8.94794 8.96141 Alpha virt. eigenvalues -- 8.97978 9.21490 9.24668 9.32253 9.36615 Alpha virt. eigenvalues -- 9.38655 9.43439 9.46424 9.69942 9.78178 Alpha virt. eigenvalues -- 9.97509 10.02055 17.50110 17.91575 18.02055 Alpha virt. eigenvalues -- 23.83414 23.87222 24.00711 24.04766 24.11849 Alpha virt. eigenvalues -- 24.13758 24.15362 24.15902 24.16852 24.19301 Alpha virt. eigenvalues -- 24.20213 24.21026 24.22180 24.23818 24.27904 Alpha virt. eigenvalues -- 24.30085 24.30849 24.33581 24.34080 24.38683 Alpha virt. eigenvalues -- 24.38824 24.42467 35.80243 35.82265 35.93756 Alpha virt. eigenvalues -- 35.95881 36.06078 50.45002 67.22072 67.27490 Alpha virt. eigenvalues -- 190.04773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.947554 -0.008448 0.000015 0.024576 -0.036987 -0.013826 2 F -0.008448 9.354225 0.000131 -0.001047 -0.026205 -0.002599 3 F 0.000015 0.000131 9.374274 0.002295 0.001107 0.000108 4 O 0.024576 -0.001047 0.002295 8.650652 0.026969 -0.037949 5 N -0.036987 -0.026205 0.001107 0.026969 6.700031 -0.076903 6 N -0.013826 -0.002599 0.000108 -0.037949 -0.076903 7.589245 7 N 0.000021 0.002018 0.000470 -0.001363 -0.076747 0.016604 8 N -0.206985 0.000626 -0.000016 0.081947 0.015414 0.006145 9 N 0.000060 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001273 -0.000053 -0.000709 0.000065 0.046203 0.371940 11 C 0.009764 -0.037382 -0.005922 -0.014766 0.395631 -0.176273 12 C 0.531503 0.056463 0.001238 -0.036734 -0.841416 -0.679353 13 C -0.141392 -0.137992 -0.026472 0.061945 -0.135848 0.084073 14 C 0.651174 -0.050661 0.005956 -0.051353 -0.113588 -0.150489 15 C -0.304300 -0.000834 -0.003844 0.071767 0.014466 0.002476 16 C -3.213599 0.030411 0.000435 0.088023 -0.066784 -0.072793 17 C -4.590933 -0.001340 -0.000004 -0.027693 0.036480 0.011427 18 C 4.202303 0.005734 0.000029 -0.051086 -0.036856 -0.040178 19 C -0.023704 0.000000 0.000000 0.000361 0.000046 0.000196 20 C 0.491336 0.000024 -0.000001 -0.007179 -0.003653 -0.002682 21 C -0.424085 0.000021 0.000000 -0.003463 0.000461 0.000260 22 C -0.034947 -0.000001 0.000000 0.000742 -0.000802 0.000059 23 C -0.064568 0.000000 0.000000 -0.000136 -0.000058 0.000957 24 C -0.068827 0.000000 0.000001 -0.004253 0.000094 0.006235 25 C 0.501583 0.000016 0.000000 0.020170 -0.000537 0.001981 26 C -0.264029 -0.029761 -0.084102 -0.094317 0.119172 0.468914 27 C 0.044562 0.016636 -0.119184 -0.053063 0.149627 0.072938 28 C 0.031606 -0.005801 0.369785 0.047563 -0.023211 -0.091090 29 C -0.014515 0.086222 -0.184337 0.041384 0.004176 0.069690 30 C -0.009701 -0.001398 0.045798 -0.025646 0.109396 -0.058626 31 C -0.209732 0.103978 0.006834 -0.056684 0.248937 0.029832 32 H -0.000058 -0.000027 -0.000108 -0.000905 0.024142 -0.019578 33 H 0.004130 0.013063 -0.000400 0.001191 -0.057153 -0.005711 34 H 0.010775 -0.000217 0.000389 0.020239 -0.068228 0.077218 35 H -0.225161 0.024867 0.000360 -0.025900 -0.028742 -0.017955 36 H -0.254934 -0.000040 0.000000 -0.001261 -0.000662 -0.000064 37 H 0.010352 0.000004 0.000000 0.000297 0.000267 0.000064 38 H 0.001247 0.000000 0.000000 0.000009 -0.000010 0.000000 39 H 0.000394 0.000000 0.000000 -0.000097 0.000053 0.000014 40 H 0.009620 0.000050 -0.000011 0.006621 0.003652 -0.003154 41 H -0.004284 -0.000446 -0.018046 -0.008278 0.006038 -0.007111 42 H -0.000162 -0.000213 -0.019830 -0.000161 -0.001304 0.000901 43 H 0.001618 -0.031109 -0.000341 -0.000521 0.001227 -0.002558 44 H -0.094128 -0.029935 -0.000069 0.000192 0.177151 0.054969 45 H -0.082709 0.000830 0.000041 0.004362 -0.085602 0.058177 46 H -0.016012 -0.001493 0.000717 -0.000746 0.001620 0.000247 47 H 0.040315 -0.000197 -0.000215 0.005457 -0.001899 -0.000743 48 H -0.009940 0.001226 -0.002229 0.006236 0.005029 0.001390 7 8 9 10 11 12 1 S 0.000021 -0.206985 0.000060 -0.001273 0.009764 0.531503 2 F 0.002018 0.000626 0.000000 -0.000053 -0.037382 0.056463 3 F 0.000470 -0.000016 0.000000 -0.000709 -0.005922 0.001238 4 O -0.001363 0.081947 0.000000 0.000065 -0.014766 -0.036734 5 N -0.076747 0.015414 0.000000 0.046203 0.395631 -0.841416 6 N 0.016604 0.006145 0.000000 0.371940 -0.176273 -0.679353 7 N 6.781928 0.000190 0.000000 0.344815 0.321920 0.085292 8 N 0.000190 7.550864 -0.000009 0.001304 0.008301 0.117660 9 N 0.000000 -0.000009 6.430786 0.000000 0.000000 0.000004 10 C 0.344815 0.001304 0.000000 5.268366 -0.388677 -0.080653 11 C 0.321920 0.008301 0.000000 -0.388677 6.279943 -0.996580 12 C 0.085292 0.117660 0.000004 -0.080653 -0.996580 15.273654 13 C 0.035728 0.109782 -0.000015 -0.085915 0.121419 -2.166817 14 C 0.002602 -0.472265 0.000028 -0.027324 -0.145501 1.162146 15 C -0.000069 0.144766 0.000000 0.004224 -0.000571 -0.267034 16 C 0.003508 0.116699 -0.000159 -0.016460 -0.059340 0.376572 17 C -0.000445 0.065010 0.000526 0.005753 -0.000451 -0.298089 18 C 0.000204 -0.168264 -0.001953 -0.008971 0.007306 0.190387 19 C 0.000000 0.003208 0.064111 0.000047 -0.000017 -0.001359 20 C 0.000017 -0.192622 0.039565 -0.001783 -0.000026 -0.010484 21 C -0.000018 -0.079154 0.004951 -0.000149 0.000371 -0.045241 22 C 0.000002 -0.029149 -0.034473 -0.000087 -0.000043 0.001819 23 C -0.000003 0.045326 0.614374 0.000085 -0.000020 -0.004074 24 C -0.000009 0.034657 0.001085 0.001539 -0.000460 -0.025717 25 C 0.000020 0.214989 -0.005900 0.000012 0.000505 0.037947 26 C 0.012067 0.123853 -0.000003 0.085232 0.103803 -2.564348 27 C -0.028056 0.005163 0.000000 0.039624 0.124731 -1.538066 28 C 0.015241 0.000229 0.000000 -0.053447 -0.062169 0.714472 29 C 0.004539 0.003576 0.000000 0.020410 0.056231 -0.438850 30 C -0.031865 -0.014996 0.000000 0.009512 0.106161 -0.451144 31 C -0.010179 -0.000825 0.000000 0.038242 0.043456 -1.232440 32 H 0.000287 -0.000211 0.000000 0.355093 -0.041396 0.014461 33 H 0.019783 -0.000361 0.000000 -0.037046 0.311340 0.143239 34 H 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-0.000197 0.001226 3 F -0.000341 -0.000069 0.000041 0.000717 -0.000215 -0.002229 4 O -0.000521 0.000192 0.004362 -0.000746 0.005457 0.006236 5 N 0.001227 0.177151 -0.085602 0.001620 -0.001899 0.005029 6 N -0.002558 0.054969 0.058177 0.000247 -0.000743 0.001390 7 N -0.001409 -0.011452 0.007345 0.000082 0.000002 0.000039 8 N -0.000123 0.024687 -0.026670 -0.006440 -0.012321 0.018742 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C 0.000590 0.014594 -0.035711 -0.000586 -0.000229 0.001138 11 C 0.003567 0.010910 -0.010029 0.003147 -0.000687 -0.006901 12 C 0.008238 -0.269936 0.255756 -0.025995 0.005751 0.000523 13 C -0.000470 -0.074789 0.163696 0.098770 -0.073603 0.035199 14 C -0.001547 -0.032584 -0.064556 -0.062397 0.009921 -0.151452 15 C 0.000280 0.078965 -0.069888 0.265997 0.442388 0.483450 16 C -0.003127 0.050316 0.063411 -0.049069 0.009379 -0.111655 17 C -0.000510 0.085056 -0.001552 -0.000613 -0.008998 -0.012453 18 C 0.000063 -0.138180 -0.047678 -0.057415 -0.006715 -0.009878 19 C 0.000000 0.000186 0.002114 0.000328 -0.000154 0.000016 20 C -0.000031 -0.007521 0.008611 -0.003506 0.000478 -0.001892 21 C -0.000018 -0.003313 -0.003208 0.002051 -0.000458 -0.000663 22 C -0.000001 -0.001243 -0.001471 0.000978 0.000368 -0.000116 23 C 0.000000 0.000340 0.008512 0.001537 -0.000989 0.000155 24 C 0.000001 0.004822 0.001048 -0.001512 -0.001524 0.000941 25 C 0.000040 -0.002506 0.002451 0.003852 -0.002178 0.003898 26 C 0.001963 0.127283 0.012241 0.082525 -0.033261 0.024040 27 C 0.009646 -0.009163 0.035077 0.049686 -0.016473 0.030885 28 C -0.009971 -0.054120 0.008465 0.020195 -0.000345 -0.030292 29 C -0.111591 0.019410 0.003323 0.004187 0.000769 0.010651 30 C 0.360302 0.042404 -0.034163 -0.021779 0.007369 0.018830 31 C 0.033733 0.201291 -0.019946 -0.008473 -0.005628 0.062565 32 H 0.000071 0.002338 -0.004986 -0.000020 -0.000015 0.000002 33 H -0.004129 -0.034980 0.016629 0.000031 0.000097 -0.001645 34 H -0.000526 0.000564 0.029482 0.002660 0.003286 0.000307 35 H -0.006624 -0.029650 0.006810 -0.006340 -0.010945 -0.028210 36 H -0.000012 0.001406 -0.002964 -0.001480 0.001855 -0.000896 37 H 0.000001 0.000272 -0.000103 0.000660 -0.000622 0.000127 38 H 0.000000 -0.000010 -0.000274 -0.000059 0.000057 -0.000007 39 H 0.000000 0.000058 -0.000484 0.000264 -0.000001 -0.000001 40 H -0.000002 -0.000636 -0.004765 -0.004540 0.000323 0.000561 41 H 0.002126 0.002806 -0.004224 -0.001747 0.000196 0.000590 42 H 0.011156 0.000178 -0.000210 -0.000003 0.000091 -0.000729 43 H 0.410111 -0.000713 0.000022 0.000296 -0.000021 -0.000352 44 H -0.000713 0.595558 -0.091373 0.000888 -0.000767 0.006047 45 H 0.000022 -0.091373 0.594222 0.005110 -0.002444 0.000029 46 H 0.000296 0.000888 0.005110 0.437291 -0.000934 -0.012588 47 H -0.000021 -0.000767 -0.002444 -0.000934 0.345858 0.019291 48 H -0.000352 0.006047 0.000029 -0.012588 0.019291 0.421861 Mulliken charges: 1 1 S -1.195272 2 F -0.329348 3 F -0.344142 4 O -0.658463 5 N 0.595807 6 N -0.466425 7 N -0.494225 8 N -0.428893 9 N -0.109121 10 C 0.123001 11 C 0.079625 12 C -1.126712 13 C -0.201496 14 C -0.368435 15 C -1.044936 16 C 2.002986 17 C 1.190641 18 C -1.010363 19 C -1.406150 20 C 0.436761 21 C -0.214074 22 C -0.487802 23 C 1.283332 24 C -0.563134 25 C -0.312462 26 C 0.350994 27 C -0.460655 28 C 0.062656 29 C -0.150090 30 C -0.340886 31 C 0.282370 32 H 0.262266 33 H 0.228411 34 H 0.470219 35 H 0.313966 36 H 0.281589 37 H 0.271735 38 H 0.326264 39 H 0.332886 40 H 0.308085 41 H 0.358489 42 H 0.310844 43 H 0.330654 44 H 0.384377 45 H 0.307258 46 H 0.300626 47 H 0.289110 48 H 0.228132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.195272 2 F -0.329348 3 F -0.344142 4 O -0.188244 5 N 0.595807 6 N -0.466425 7 N -0.494225 8 N -0.428893 9 N -0.109121 10 C 0.385267 11 C 0.308036 12 C -0.435076 13 C -0.201496 14 C -0.054469 15 C -0.227068 16 C 2.002986 17 C 1.472230 18 C -1.010363 19 C -1.406150 20 C 0.436761 21 C 0.057661 22 C -0.161538 23 C 1.283332 24 C -0.230248 25 C -0.004378 26 C 0.350994 27 C -0.102167 28 C 0.062656 29 C 0.160755 30 C -0.010232 31 C 0.282370 Electronic spatial extent (au): = 100258.7774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1886 Y= 1.0157 Z= -2.2886 Tot= 11.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6272 YY= -197.3328 ZZ= -232.7880 XY= -88.5776 XZ= -85.4078 YZ= 10.2635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9554 YY= 12.2499 ZZ= -23.2053 XY= -88.5776 XZ= -85.4078 YZ= 10.2635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.5089 YYY= -5219.7932 ZZZ= -3987.8038 XYY= -913.5581 XXY= -1638.6440 XXZ= -1196.5277 XZZ= -972.8034 YZZ= -1442.8914 YYZ= -1020.9507 XYZ= -509.2053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3704.1024 YYYY= -97082.7774 ZZZZ= -60898.8696 XXXY= -1965.5107 XXXZ= -2504.0752 YYYX= -10740.9644 YYYZ= -25162.5849 ZZZX= -12082.9791 ZZZY= -22997.7868 XXYY= -15642.4741 XXZZ= -10756.4656 YYZZ= -20409.5409 XXYZ= -8153.1332 YYXZ= -4419.9532 ZZXY= -5038.7763 N-N= 3.124690745919D+03 E-N=-1.045734214558D+04 KE= 1.789528726098D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\11-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,0,-2.889674 ,8.119407,6.736368\F,0,-1.800403,10.944558,2.998097\F,0,2.388506,9.343 132,-0.059905\O,0,1.183679,8.321244,4.46498\N,0,1.090543,11.287195,4.9 51609\N,0,2.380328,11.054774,5.310099\N,0,2.211472,12.97631,4.100031\N ,0,-0.463713,7.306566,6.529693\N,0,3.547364,3.961499,12.095934\C,0,2.9 99984,12.099133,4.775775\C,0,1.016204,12.424399,4.2286\C,0,0.045005,10 .325132,5.218333\C,0,0.05582,9.132674,4.225716\C,0,-1.258605,8.305598, 4.409739\C,0,-1.273267,7.081875,3.494808\C,0,-1.412805,7.884441,5.8413 68\C,0,-2.155792,7.391281,8.101711\C,0,-0.861303,7.022424,7.819143\C,0 ,2.796129,4.484016,11.368212\C,0,0.074056,6.373918,8.739456\C,0,-0.235 424,6.215456,10.099929\C,0,0.650157,5.596687,10.964109\C,0,1.880378,5. 12006,10.482545\C,0,2.202558,5.275749,9.125814\C,0,1.307171,5.895385,8 .270083\C,0,0.169786,9.633871,2.795873\C,0,1.242636,9.248763,1.9905\C, 0,1.342337,9.732674,0.694829\C,0,0.408849,10.600435,0.148575\C,0,-0.66 1893,10.997113,0.942733\C,0,-0.758881,10.511882,2.236392\H,0,4.067036, 12.23346,4.889197\H,0,0.080187,12.8044,3.84143\H,0,1.025747,7.877946,5 .317613\H,0,-2.100002,8.956512,4.152017\H,0,-2.712276,7.262738,9.01887 \H,0,-1.175975,6.589503,10.492051\H,0,0.401742,5.481733,12.013709\H,0, 3.152314,4.907918,8.752311\H,0,1.554402,6.010293,7.220368\H,0,1.994363 ,8.576084,2.383322\H,0,0.522283,10.957522,-0.868334\H,0,-1.417956,11.6 80536,0.573516\H,0,-0.908601,10.855468,5.175075\H,0,0.182926,9.946826, 6.234031\H,0,-0.411533,6.443132,3.702126\H,0,-2.183084,6.496686,3.6461 78\H,0,-1.232134,7.3846,2.445329\\Version=ES64L-G09RevD.01\HF=-1795.66 10233\RMSD=7.171e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 1 days 12 hours 17 minutes 33.4 seconds. File lengths (MBytes): RWF= 2098 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 01:47:14 2024.