Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_chlorobenzene_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-18370.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= 18372. 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 8-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=chlor obenzene) ---------------------------------------------------------------------- 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=14,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=14/2; 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 -2.89024 8.11271 6.7321 F -1.80453 10.94204 2.99872 F 2.3904 9.35562 -0.05886 O 1.18507 8.32352 4.46296 N 1.08822 11.28734 4.95501 N 2.37679 11.05625 5.31854 N 2.21088 12.97634 4.1055 N -0.46241 7.30461 6.52802 N 3.54662 3.96061 12.09676 C 2.99748 12.10048 4.78522 C 1.01577 12.42375 4.23022 C 0.04295 10.3245 5.21888 C 0.05599 9.13319 4.22496 C -1.25703 8.30343 4.40759 C -1.26848 7.08039 3.49171 C -1.4116 7.88097 5.83874 C -2.15655 7.38518 8.09801 C -0.86105 7.01891 7.81678 C 2.79587 4.48286 11.36844 C 0.07432 6.37132 8.73778 C -0.23592 6.21252 10.09798 C 0.64951 5.59428 10.96272 C 1.88038 5.11855 10.48208 C 2.2033 5.27477 9.12565 C 1.3081 5.89385 8.26928 C 0.16922 9.63643 2.79579 C 1.24367 9.2553 1.99069 C 1.34301 9.74124 0.69573 C 0.40747 10.60726 0.15014 C -0.66484 11.00004 0.94408 C -0.76137 10.51278 2.23698 H 4.06397 12.23577 4.90238 H 0.08093 12.80238 3.83882 H 1.03032 7.88185 5.31682 H -2.09953 8.95296 4.14976 H -2.71377 7.25474 9.01445 H -1.17702 6.58603 10.48943 H 0.40063 5.479 12.01218 H 3.15365 4.9077 8.75291 H 1.55589 6.00917 7.21973 H 1.99711 8.58451 2.38345 H 0.52086 10.96608 -0.86617 H -1.42244 11.68209 0.57542 H -0.91116 10.85397 5.17467 H 0.17976 9.94515 6.23437 H -0.40538 6.44357 3.69911 H -2.17707 6.49294 3.64188 H -1.22712 7.38409 2.44252 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390401 9.355621 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088224 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105504 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960613 12.096765 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268484 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118547 10.482083 24 6 0 2.203298 5.274768 9.125651 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150139 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902380 33 1 0 0.080934 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713766 7.254745 9.014453 37 1 0 -1.177016 6.586032 10.489426 38 1 0 0.400627 5.479001 12.012184 39 1 0 3.153654 4.907699 8.752909 40 1 0 1.555886 6.009165 7.219726 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405378 6.443569 3.699110 47 1 0 -2.177073 6.492939 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808541 0.000000 3 F 8.691781 5.427976 0.000000 4 O 4.669218 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783101 5.639927 3.101621 1.358658 7 N 7.521660 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655027 13.349236 9.104218 10.522799 10 C 7.372776 5.252887 5.600705 4.201676 2.082130 11 C 6.332564 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953585 5.856936 2.424824 1.445434 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040878 5.861734 2.442810 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039220 16 C 1.743034 4.194081 7.170178 2.971755 4.316648 17 C 1.712685 6.227194 9.544203 5.025980 5.969406 18 C 2.547654 6.284497 8.835035 4.139654 5.496263 19 C 8.185556 11.529836 12.429460 8.064181 9.505218 20 C 3.980429 7.573541 9.573463 4.828971 6.285273 21 C 4.688851 8.673442 10.951626 6.182964 7.345569 22 C 6.063865 9.901828 11.775120 7.069821 8.288299 23 C 6.766550 10.173125 11.372086 6.854568 8.320459 24 C 6.302946 9.258512 10.052042 5.663243 7.401935 25 C 4.991224 7.934200 9.083668 4.517349 6.334225 26 C 5.213116 2.375186 3.627876 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642684 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773022 3.622073 2.354207 4.941719 4.900275 30 C 6.840336 2.350268 3.611719 4.792543 4.386717 31 C 5.522542 1.361131 4.067380 3.679199 3.377662 32 H 8.289065 6.303728 5.975782 4.877178 3.123681 33 H 6.260349 2.778776 5.692597 4.654986 2.134448 34 H 4.174576 4.772288 5.737568 0.973697 3.425142 35 H 2.828376 2.316977 6.167176 3.359002 4.032306 36 H 2.444665 7.114210 10.620318 6.087635 6.869936 37 H 4.402657 8.687886 11.474466 6.701984 7.606797 38 H 6.756147 10.768016 12.833449 8.105392 9.165876 39 H 7.133331 9.700910 9.900191 5.826385 7.706480 40 H 4.942742 7.310446 8.054375 3.618491 5.762530 41 H 6.558923 4.515412 2.591171 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063597 44 H 3.722483 2.353857 6.366722 3.362131 2.057569 45 H 3.609775 3.924366 6.696204 2.603501 2.064834 46 H 4.261404 4.762820 5.515319 2.578219 5.222089 47 H 3.561137 4.510763 6.538518 3.915255 5.947497 48 H 4.658036 3.647163 4.819780 3.283802 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277216 0.000000 8 N 4.857853 6.721877 0.000000 9 N 9.882354 12.121376 7.633185 0.000000 10 C 1.326683 1.359366 6.165106 10.955254 0.000000 11 C 2.215139 1.322575 5.802628 11.828453 2.083189 12 C 2.447894 3.601636 3.330015 10.004004 3.474387 13 C 3.206272 4.407675 2.986059 10.045166 4.215567 14 C 4.648920 5.826979 2.474940 10.052792 5.714974 15 C 5.694983 6.873498 3.149477 10.342397 6.713635 16 C 4.970404 6.487626 1.307008 8.894720 6.193069 17 C 6.461682 8.140982 2.311162 7.761699 7.731270 18 C 5.746733 7.661680 1.378928 6.862872 7.064058 19 C 8.943517 11.190699 6.481382 1.169112 10.070135 20 C 6.240289 8.345612 2.458079 5.399181 7.549230 21 C 7.289108 9.361943 3.740133 4.834649 8.564367 22 C 8.041971 10.195783 4.881404 3.513998 9.273884 23 C 7.884473 10.124963 5.089412 2.593139 9.080169 24 C 6.924575 9.193265 4.239565 3.515543 8.127751 25 C 6.041466 8.265206 2.856029 4.837153 7.315382 26 C 3.640541 4.127799 4.445888 11.407449 4.245987 27 C 3.949937 4.387946 5.225253 11.639160 4.356638 28 C 4.916133 4.779711 6.573606 12.971318 5.002722 29 C 5.549073 4.950732 7.234749 14.026904 5.515599 30 C 5.328279 4.708516 6.699073 13.844575 5.420136 31 C 4.431639 4.288916 5.366075 12.597817 4.810744 32 H 2.100250 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153618 6.144311 12.584972 3.145562 34 H 3.448163 5.367944 2.007102 8.226518 4.684989 35 H 5.082055 5.896538 3.324658 10.952506 6.024127 36 H 7.350166 9.004809 3.354615 7.716502 8.601499 37 H 7.703922 9.647193 4.088978 5.638184 8.965122 38 H 8.933968 11.045482 5.844117 3.494273 10.139849 39 H 7.085416 9.358960 4.875571 3.497538 8.216020 40 H 5.455408 7.659563 2.496023 5.652000 6.716329 41 H 3.855960 4.722214 4.986463 10.868756 4.373930 42 H 6.457807 5.622710 8.309466 15.042255 6.273654 43 H 6.109252 5.228534 7.451003 14.732755 6.118258 44 H 3.297303 3.923609 3.825042 10.738046 4.121027 45 H 2.626826 4.224409 2.733328 9.028739 3.832099 46 H 5.624933 7.048904 2.957596 9.607496 6.690267 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894438 6.771897 4.157208 11.301023 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427674 1.551528 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857876 3.902207 2.550667 1.528005 0.000000 16 C 5.395951 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665488 4.790756 3.907881 4.701011 18 C 6.752639 4.300379 4.267590 3.664617 4.344652 19 C 10.825002 8.917427 8.953317 8.914949 9.236288 20 C 7.605021 5.292574 5.290921 4.925055 5.461424 21 C 8.635783 6.386851 6.565665 6.147784 6.742568 22 C 9.596988 7.465558 7.633707 7.344668 7.855135 23 C 9.653975 7.627543 7.654889 7.542304 7.913877 24 C 8.745474 6.740160 6.596599 6.588384 6.859650 25 C 7.683680 5.525955 5.330815 5.224809 5.556238 26 C 3.247058 2.522051 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449221 4.742275 3.805470 4.754503 4.660205 29 C 4.507410 5.089688 4.347482 5.118985 5.139432 30 C 3.956021 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113590 6.634841 7.550037 33 H 1.081889 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636477 1.925439 2.497273 3.042669 35 H 4.664538 2.759408 2.164346 1.094608 2.151789 36 H 7.969748 5.606183 5.842887 4.944196 5.711384 37 H 8.835431 6.575952 6.873997 6.320179 7.015750 38 H 10.448292 8.351994 8.608874 8.279804 8.828862 39 H 9.028632 7.176877 6.924783 7.061654 7.208056 40 H 7.097584 4.991440 4.580158 4.591762 4.798195 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690603 5.111570 5.450148 44 H 2.658803 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092632 2.170782 2.845472 4.222135 46 H 6.169624 4.191933 2.779111 2.164795 1.092476 47 H 6.761278 4.700667 3.506779 2.170411 1.092328 48 H 5.798669 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226859 1.375344 0.000000 19 C 7.734829 6.606491 5.693761 0.000000 20 C 3.590467 2.532592 1.463740 4.230069 0.000000 21 C 4.723042 3.010630 2.498989 3.714502 1.404142 22 C 5.977648 4.391800 3.769387 2.450860 2.425895 23 C 6.326827 5.207523 4.269737 1.424027 2.806043 24 C 5.537468 4.951586 3.761037 2.451201 2.425988 25 C 4.153664 3.775876 2.485102 3.716072 1.403459 26 C 3.852297 6.212153 5.755280 10.341615 6.780654 27 C 4.873059 7.235891 6.585940 10.636156 7.430208 28 C 6.123641 8.520068 7.935886 11.986166 8.811386 29 C 6.565200 8.951233 8.559370 13.002428 9.581327 30 C 5.851830 8.152974 7.944928 12.771746 9.094679 31 C 4.507978 6.788222 6.584163 11.506411 7.753095 32 H 7.058539 8.510885 7.743723 10.174761 8.063466 33 H 5.517937 7.245208 7.082377 11.544722 8.084459 34 H 2.497071 4.258853 3.251425 7.161881 3.859879 35 H 2.115433 4.248506 4.326825 9.800821 5.695650 36 H 3.488976 1.080452 2.218691 6.601567 2.937754 37 H 4.833299 2.705001 2.725848 4.580372 2.163375 38 H 6.867680 5.049108 4.643765 2.672802 3.409458 39 H 6.178532 5.896196 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686567 4.591191 2.151905 41 H 4.904412 7.165709 6.335711 9.909171 6.998061 42 H 7.629421 10.017371 9.637605 14.031878 10.655849 43 H 6.492391 8.694342 8.631204 13.642300 9.852346 44 H 3.087099 4.704189 4.657358 9.627877 5.810435 45 H 2.636245 3.935089 3.485714 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538797 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731345 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413096 1.404411 0.000000 24 C 2.788297 2.427170 1.403064 0.000000 25 C 2.414484 2.788926 2.413527 1.384925 0.000000 26 C 8.075234 9.125150 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578778 8.494832 29 C 10.894373 11.920586 11.791713 10.593407 9.431211 30 C 10.339162 11.459614 11.491020 10.389563 9.144622 31 C 8.975728 10.115366 10.200895 9.147665 7.874374 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094166 10.150363 10.315631 9.440337 8.298353 34 H 5.220116 6.103620 5.919327 4.762351 3.570200 35 H 6.809142 8.078013 8.404801 7.536768 6.159585 36 H 2.898274 4.226643 5.274795 5.301905 4.310771 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084718 2.158890 3.409312 3.873625 39 H 3.873113 3.409601 2.157713 1.084828 2.147664 40 H 3.396513 3.873452 3.397274 2.142669 1.084550 41 H 8.374174 9.184838 8.809900 7.513597 6.508248 42 H 11.974210 12.992123 12.838408 11.621449 10.478720 43 H 11.045508 12.216802 12.334124 11.283001 10.007743 44 H 6.799860 7.975056 8.297978 7.512497 6.253360 45 H 5.388217 6.442669 6.650660 5.853775 4.671939 46 H 6.405287 7.388781 7.279361 6.133403 4.911682 47 H 6.747444 7.898850 8.070951 7.123436 5.823929 48 H 7.807761 8.906113 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395661 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789608 2.382797 1.390856 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031427 5.596627 6.213361 6.289421 33 H 3.334510 4.165249 4.565350 4.304828 3.490573 34 H 3.189924 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939913 5.001872 4.065124 36 H 7.256434 8.306427 9.583380 9.977852 9.129961 37 H 8.385067 9.231099 10.593502 11.206325 10.528977 38 H 10.113343 10.742508 12.129172 12.923126 12.414505 39 H 8.170374 8.263007 9.568680 10.678678 10.614861 40 H 5.886519 6.162603 7.519054 8.511192 8.320105 41 H 2.148886 1.082539 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882483 4.163741 5.136178 5.200534 4.240266 45 H 3.452426 4.429060 5.663144 6.124384 5.460151 46 H 3.367568 3.680201 4.790798 5.531025 5.330940 47 H 4.012793 4.696650 5.623361 5.983289 5.466161 48 H 2.673498 3.132148 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775552 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807563 7.023675 4.434988 3.507879 0.000000 36 H 7.769216 9.362559 8.085406 5.299428 5.189070 37 H 9.148492 9.518539 9.189994 5.771253 6.829694 38 H 11.056387 10.470116 10.978979 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104924 7.101492 7.730057 2.721073 5.608267 41 H 3.368810 4.893732 4.855948 3.167496 4.476384 42 H 3.388088 6.887811 5.069757 6.928297 6.006547 43 H 2.136604 7.009266 3.763633 6.552757 4.547802 44 H 2.961223 5.170634 2.562233 3.552892 2.465055 45 H 4.145722 4.701941 3.729905 2.412995 3.244251 46 H 4.338550 7.414347 6.378910 2.597469 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513099 48 H 3.169837 7.588499 5.746174 3.688540 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673232 2.456271 0.000000 39 H 6.324844 4.958528 4.304465 0.000000 40 H 4.796086 4.300287 4.958160 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444899 5.496965 42 H 11.039178 12.288901 13.999086 11.668857 9.540648 43 H 9.616972 11.149776 13.137784 11.563055 9.230343 44 H 5.563072 6.821483 8.795607 8.042678 5.808677 45 H 4.831112 5.588383 7.306054 6.368908 4.284462 46 H 5.851456 6.835504 8.407570 6.369183 4.053394 47 H 5.452791 6.920814 8.816723 7.553294 5.193265 48 H 6.739222 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625943 6.209263 4.701091 0.000000 45 H 4.470304 7.181660 6.132508 1.771729 0.000000 46 H 3.476567 6.492516 6.183359 4.678113 4.362450 47 H 4.835503 6.900021 6.074531 4.792764 4.918678 48 H 3.440947 5.180106 4.690098 4.427701 4.787107 46 47 48 46 H 0.000000 47 H 1.773306 0.000000 48 H 1.771677 1.770599 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): 0.2419950 0.0696856 0.0645652 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 3124.6379207751 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.14D-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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3126 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2430 1661. Error on total polarization charges = 0.01428 SCF Done: E(RM06L) = -1795.65994846 A.U. after 17 cycles NFock= 17 Conv=0.73D-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 0.12359879D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3126 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2430 1661. 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 11 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 119 NMult 110 NNew 9 Iteration 7 Dimension 128 NMult 119 NNew 9 Iteration 8 Dimension 137 NMult 128 NNew 9 Iteration 9 Dimension 146 NMult 137 NNew 9 Iteration 10 Dimension 153 NMult 146 NNew 7 Iteration 11 Dimension 156 NMult 153 NNew 3 Iteration 12 Dimension 159 NMult 156 NNew 3 Iteration 13 Dimension 163 NMult 159 NNew 4 Iteration 14 Dimension 167 NMult 163 NNew 4 Iteration 15 Dimension 169 NMult 167 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 0.3872 -0.2362 0.2844 0.2866 0.0252 2 -1.1815 0.8270 -1.1014 3.2929 0.3059 3 1.2144 -0.9260 1.2670 3.9376 0.3844 4 -0.3669 -0.1494 0.5312 0.4391 0.0458 5 0.3270 -0.3753 0.6390 0.6561 0.0689 6 -0.0737 0.0497 -0.0799 0.0143 0.0015 7 -0.0337 0.0768 0.0088 0.0071 0.0008 8 -0.0703 -0.1034 0.2014 0.0562 0.0061 9 0.0476 0.0409 0.0377 0.0054 0.0006 10 -0.1291 -0.1442 0.1616 0.0636 0.0072 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0486 0.0297 -0.0357 0.0045 0.0228 2 0.1569 -0.1099 0.1463 0.0581 0.2779 3 -0.1696 0.1292 -0.1770 0.0768 0.3495 4 0.0551 0.0220 -0.0797 0.0099 0.0420 5 -0.0490 0.0563 -0.0961 0.0148 0.0627 6 0.0114 -0.0076 0.0122 0.0003 0.0014 7 0.0054 -0.0117 -0.0013 0.0002 0.0007 8 0.0108 0.0160 -0.0314 0.0014 0.0055 9 -0.0075 -0.0063 -0.0059 0.0001 0.0005 10 0.0210 0.0235 -0.0263 0.0017 0.0066 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.9355 -0.7849 0.5771 2 3.5706 2.5713 -1.8545 3 -4.2186 -2.7998 2.0134 4 -1.5479 0.1149 -0.9230 5 -2.1175 -1.0130 0.5211 6 0.2670 0.1730 -0.1530 7 -0.0229 -0.1314 -0.1614 8 -0.6223 0.1534 -0.1732 9 0.0599 -0.0142 0.1740 10 -0.7605 -0.1849 -0.4250 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0191 0.7022 -1.2556 -0.5689 -0.8486 0.1029 2 0.0059 -2.6777 4.7727 1.7765 2.8039 -0.0556 3 -0.0592 3.1970 -5.6813 -1.8588 -3.0875 -0.0458 4 -0.2646 0.8601 -1.2845 0.8349 0.8621 -1.2117 5 -0.1287 1.4644 -2.6742 -0.4527 -0.9535 -0.4373 6 0.0186 -0.1719 0.3511 0.1388 0.1971 0.0318 7 -0.0234 -0.4649 -0.3066 0.1366 -0.0272 0.0382 8 -0.0746 0.5474 -0.1366 0.1841 0.0998 -0.5388 9 0.0800 -0.2144 -0.2748 -0.1139 -0.1153 -0.1255 10 -0.3254 0.8250 -0.1167 0.5212 0.2927 -0.2517 <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 4.2902 -1.2966 5.2925 2.7620 89.03 2 35.8881 51.8609 -54.6572 11.0306 89.68 3 23.6974 91.3114 -128.1530 -4.3814 90.10 4 -21.3806 -27.1887 6.8183 -13.9170 92.95 5 -22.3067 70.9136 -63.6505 -5.0146 90.66 6 0.0209 -0.3215 -0.2877 -0.1961 91.18 7 2.7444 1.0618 3.3378 2.3813 53.11 8 1.1126 -2.8679 6.8269 1.6905 87.26 9 -2.0825 -2.5178 -1.2295 -1.9433 130.96 10 -28.6743 7.4576 -17.0567 -12.7578 104.53 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) 1 256.1450 -131.1090 -116.0780 2.9860 2 2983.3676 -1503.7459 -1444.3377 11.7613 3 3622.7887 -1833.4623 -1803.9701 -4.8812 4 -401.6492 12.1392 346.7066 -14.2678 5 489.5885 -268.8571 -235.4873 -4.9186 6 13.9161 -6.0840 -8.6444 -0.2708 7 -0.5455 7.1369 1.0029 2.5314 8 -30.9259 11.2100 24.6633 1.6491 9 -2.0188 0.4109 -4.6361 -2.0813 10 -69.4368 -18.8515 48.5843 -13.2346 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0188 -0.0070 -0.0102 0.0360 0.0240 2 -0.1854 -0.0909 -0.1611 0.4374 0.2916 3 -0.2059 -0.1196 -0.2242 0.5498 0.3665 4 -0.0202 -0.0033 -0.0423 0.0658 0.0439 5 -0.0160 -0.0211 -0.0614 0.0986 0.0657 6 -0.0008 -0.0004 -0.0010 0.0022 0.0015 7 -0.0002 -0.0009 0.0000 0.0011 0.0007 8 -0.0008 -0.0017 -0.0063 0.0087 0.0058 9 -0.0004 -0.0003 -0.0002 0.0008 0.0006 10 -0.0027 -0.0034 -0.0042 0.0103 0.0069 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5850 eV 345.84 nm f=0.0252 =0.000 112 -> 114 0.64170 113 -> 114 -0.29232 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52820320 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 3.7919 eV 326.97 nm f=0.3059 =0.000 111 -> 114 0.40911 112 -> 114 0.26020 113 -> 114 0.50126 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9844 eV 311.17 nm f=0.3844 =0.000 111 -> 114 0.57063 112 -> 114 -0.13439 113 -> 114 -0.36162 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2570 eV 291.25 nm f=0.0458 =0.000 108 -> 114 0.19463 110 -> 114 -0.17893 112 -> 115 -0.11186 113 -> 114 0.10171 113 -> 115 0.60637 113 -> 117 -0.15344 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2840 eV 289.42 nm f=0.0689 =0.000 110 -> 114 0.67030 113 -> 115 0.15001 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.3678 eV 283.86 nm f=0.0015 =0.000 109 -> 114 0.70564 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3864 eV 282.65 nm f=0.0008 =0.000 108 -> 114 0.10625 112 -> 115 0.66977 113 -> 116 0.12799 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4361 eV 279.49 nm f=0.0061 =0.000 108 -> 114 -0.26104 113 -> 116 0.64400 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5579 eV 272.02 nm f=0.0006 =0.000 107 -> 114 0.69418 108 -> 114 0.10541 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6086 eV 269.03 nm f=0.0072 =0.000 105 -> 114 -0.13819 106 -> 114 0.10153 107 -> 114 0.11621 108 -> 114 -0.32919 111 -> 115 0.27431 113 -> 115 0.20238 113 -> 116 -0.17097 113 -> 117 0.42000 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58761 -24.53551 -24.52663 -18.97934 -14.27089 Alpha occ. eigenvalues -- -14.20660 -14.19875 -14.18208 -14.17703 -10.15137 Alpha occ. eigenvalues -- -10.14834 -10.14832 -10.13713 -10.12136 -10.11269 Alpha occ. eigenvalues -- -10.11221 -10.10601 -10.10127 -10.10101 -10.09867 Alpha occ. eigenvalues -- -10.09491 -10.09284 -10.08910 -10.08491 -10.08425 Alpha occ. eigenvalues -- -10.07874 -10.07855 -10.07641 -10.07538 -10.07312 Alpha occ. eigenvalues -- -10.05582 -7.94456 -5.85560 -5.85150 -5.84805 Alpha occ. eigenvalues -- -1.22314 -1.21702 -1.05176 -1.02203 -0.95426 Alpha occ. eigenvalues -- -0.88321 -0.88005 -0.85377 -0.85223 -0.82046 Alpha occ. eigenvalues -- -0.80149 -0.78634 -0.77642 -0.75381 -0.74235 Alpha occ. eigenvalues -- -0.73426 -0.71554 -0.70626 -0.64946 -0.63846 Alpha occ. eigenvalues -- -0.62029 -0.60883 -0.60286 -0.59653 -0.58215 Alpha occ. eigenvalues -- -0.56921 -0.56528 -0.53733 -0.53391 -0.52005 Alpha occ. eigenvalues -- -0.51429 -0.50900 -0.49717 -0.49063 -0.47412 Alpha occ. eigenvalues -- -0.46434 -0.45564 -0.44788 -0.44662 -0.43663 Alpha occ. eigenvalues -- -0.43529 -0.43314 -0.42517 -0.41774 -0.41406 Alpha occ. eigenvalues -- -0.41107 -0.40969 -0.40498 -0.40249 -0.39745 Alpha occ. eigenvalues -- -0.38810 -0.38499 -0.38276 -0.37949 -0.36152 Alpha occ. eigenvalues -- -0.35805 -0.35766 -0.35394 -0.34522 -0.34172 Alpha occ. eigenvalues -- -0.33709 -0.33678 -0.33377 -0.32544 -0.32027 Alpha occ. eigenvalues -- -0.31425 -0.31162 -0.28880 -0.28284 -0.27439 Alpha occ. eigenvalues -- -0.26986 -0.26690 -0.26102 -0.25991 -0.25617 Alpha occ. eigenvalues -- -0.24271 -0.23201 -0.22212 Alpha virt. eigenvalues -- -0.09942 -0.07168 -0.05925 -0.05354 -0.04099 Alpha virt. eigenvalues -- -0.03474 -0.02654 -0.01276 -0.01119 -0.00764 Alpha virt. eigenvalues -- -0.00311 -0.00004 0.00349 0.00472 0.00720 Alpha virt. eigenvalues -- 0.00888 0.01639 0.02019 0.02080 0.02323 Alpha virt. eigenvalues -- 0.02635 0.02998 0.03651 0.04027 0.04061 Alpha virt. eigenvalues -- 0.04591 0.04867 0.05000 0.05024 0.05536 Alpha virt. eigenvalues -- 0.05762 0.05963 0.06356 0.06394 0.06858 Alpha virt. eigenvalues -- 0.07125 0.07417 0.07662 0.07909 0.08129 Alpha virt. eigenvalues -- 0.08424 0.08660 0.09067 0.09368 0.09415 Alpha virt. eigenvalues -- 0.09780 0.10215 0.10318 0.10413 0.10516 Alpha virt. eigenvalues -- 0.10812 0.11074 0.11332 0.11419 0.11780 Alpha virt. eigenvalues -- 0.11824 0.11879 0.12025 0.12342 0.12396 Alpha virt. eigenvalues -- 0.12637 0.12794 0.12972 0.13030 0.13254 Alpha virt. eigenvalues -- 0.13543 0.13633 0.13726 0.14039 0.14201 Alpha virt. eigenvalues -- 0.14296 0.14489 0.14836 0.14870 0.15140 Alpha virt. eigenvalues -- 0.15194 0.15511 0.15831 0.16112 0.16230 Alpha virt. eigenvalues -- 0.16432 0.16708 0.16835 0.16982 0.17121 Alpha virt. eigenvalues -- 0.17303 0.17504 0.17645 0.17835 0.18232 Alpha virt. eigenvalues -- 0.18333 0.18609 0.18738 0.18873 0.19482 Alpha virt. eigenvalues -- 0.19525 0.19763 0.20026 0.20296 0.20496 Alpha virt. eigenvalues -- 0.20689 0.20878 0.21308 0.21559 0.21935 Alpha virt. eigenvalues -- 0.22012 0.22144 0.22416 0.22637 0.22820 Alpha virt. eigenvalues -- 0.22965 0.23320 0.23390 0.23618 0.23753 Alpha virt. eigenvalues -- 0.24002 0.24189 0.24315 0.24367 0.24847 Alpha virt. eigenvalues -- 0.24991 0.25180 0.25504 0.25760 0.25879 Alpha virt. eigenvalues -- 0.26090 0.26183 0.26473 0.26580 0.26852 Alpha virt. eigenvalues -- 0.26911 0.27077 0.27267 0.27554 0.27825 Alpha virt. eigenvalues -- 0.27975 0.28099 0.28311 0.28998 0.29213 Alpha virt. eigenvalues -- 0.29349 0.29512 0.29564 0.29700 0.29924 Alpha virt. eigenvalues -- 0.30116 0.30471 0.30609 0.30855 0.30983 Alpha virt. eigenvalues -- 0.31443 0.31837 0.32028 0.32200 0.32744 Alpha virt. eigenvalues -- 0.33003 0.33259 0.33924 0.33995 0.34174 Alpha virt. eigenvalues -- 0.34220 0.34842 0.34906 0.35331 0.35692 Alpha virt. eigenvalues -- 0.35955 0.36128 0.36815 0.36946 0.37184 Alpha virt. eigenvalues -- 0.37609 0.37847 0.38141 0.38385 0.38660 Alpha virt. eigenvalues -- 0.38922 0.39266 0.39482 0.39941 0.40122 Alpha virt. eigenvalues -- 0.40270 0.40603 0.40723 0.41207 0.41694 Alpha virt. eigenvalues -- 0.42257 0.42393 0.42627 0.43205 0.43357 Alpha virt. eigenvalues -- 0.43690 0.43979 0.44083 0.44277 0.44560 Alpha virt. eigenvalues -- 0.44852 0.45306 0.45409 0.45872 0.46271 Alpha virt. eigenvalues -- 0.46679 0.47023 0.47169 0.47448 0.47599 Alpha virt. eigenvalues -- 0.48113 0.48408 0.48799 0.48998 0.49349 Alpha virt. eigenvalues -- 0.49589 0.50093 0.50337 0.50677 0.50864 Alpha virt. eigenvalues -- 0.51378 0.51527 0.51928 0.52283 0.52887 Alpha virt. eigenvalues -- 0.53266 0.53981 0.54043 0.54436 0.54474 Alpha virt. eigenvalues -- 0.54637 0.55263 0.55667 0.56137 0.56584 Alpha virt. eigenvalues -- 0.57001 0.57388 0.57658 0.57869 0.58170 Alpha virt. eigenvalues -- 0.58325 0.59117 0.59198 0.59456 0.59631 Alpha virt. eigenvalues -- 0.60000 0.60479 0.60849 0.60984 0.61232 Alpha virt. eigenvalues -- 0.61579 0.61905 0.62321 0.62496 0.63051 Alpha virt. eigenvalues -- 0.63593 0.63748 0.64022 0.64176 0.64492 Alpha virt. eigenvalues -- 0.64766 0.65414 0.65669 0.66179 0.66440 Alpha virt. eigenvalues -- 0.66940 0.67359 0.67548 0.67661 0.67859 Alpha virt. eigenvalues -- 0.68351 0.68690 0.68894 0.69260 0.69726 Alpha virt. eigenvalues -- 0.70258 0.70593 0.70857 0.71319 0.71510 Alpha virt. eigenvalues -- 0.71740 0.72088 0.72287 0.72919 0.73061 Alpha virt. eigenvalues -- 0.73282 0.73654 0.74031 0.74512 0.74878 Alpha virt. eigenvalues -- 0.75403 0.75562 0.75743 0.76129 0.76152 Alpha virt. eigenvalues -- 0.76624 0.76833 0.77227 0.77685 0.77816 Alpha virt. eigenvalues -- 0.78423 0.78800 0.79104 0.79764 0.80099 Alpha virt. eigenvalues -- 0.80301 0.80496 0.81006 0.81294 0.81548 Alpha virt. eigenvalues -- 0.81805 0.82211 0.82232 0.82984 0.83026 Alpha virt. eigenvalues -- 0.83360 0.83809 0.84138 0.84397 0.85216 Alpha virt. eigenvalues -- 0.85504 0.85987 0.86339 0.86656 0.86970 Alpha virt. eigenvalues -- 0.87019 0.87284 0.87419 0.87657 0.88006 Alpha virt. eigenvalues -- 0.88188 0.88406 0.89080 0.89241 0.89663 Alpha virt. eigenvalues -- 0.89940 0.90528 0.90721 0.91193 0.91606 Alpha virt. eigenvalues -- 0.91961 0.92094 0.92444 0.92846 0.93556 Alpha virt. eigenvalues -- 0.93630 0.93934 0.94313 0.94695 0.94757 Alpha virt. eigenvalues -- 0.95104 0.95924 0.96115 0.96228 0.96940 Alpha virt. eigenvalues -- 0.97294 0.98057 0.98339 0.98627 0.98897 Alpha virt. eigenvalues -- 0.99269 0.99803 1.00157 1.00331 1.00831 Alpha virt. eigenvalues -- 1.01224 1.01472 1.02249 1.02486 1.02624 Alpha virt. eigenvalues -- 1.02945 1.03715 1.03936 1.04288 1.05180 Alpha virt. eigenvalues -- 1.05367 1.05885 1.06490 1.07093 1.07585 Alpha virt. eigenvalues -- 1.07845 1.09197 1.09346 1.09437 1.09971 Alpha virt. eigenvalues -- 1.10143 1.11188 1.11525 1.11678 1.12290 Alpha virt. eigenvalues -- 1.12739 1.13630 1.13810 1.14847 1.15762 Alpha virt. eigenvalues -- 1.16383 1.16614 1.16825 1.16987 1.17516 Alpha virt. eigenvalues -- 1.18011 1.18654 1.19198 1.19911 1.20258 Alpha virt. eigenvalues -- 1.20494 1.20958 1.21255 1.21705 1.22518 Alpha virt. eigenvalues -- 1.23054 1.23284 1.24126 1.24629 1.25188 Alpha virt. eigenvalues -- 1.26761 1.27022 1.27274 1.27716 1.28406 Alpha virt. eigenvalues -- 1.28568 1.29151 1.30292 1.30433 1.31486 Alpha virt. eigenvalues -- 1.31829 1.32517 1.32732 1.33384 1.34049 Alpha virt. eigenvalues -- 1.34344 1.35013 1.35599 1.35975 1.36670 Alpha virt. eigenvalues -- 1.37620 1.38284 1.38775 1.39153 1.40565 Alpha virt. eigenvalues -- 1.40938 1.41271 1.41937 1.42174 1.42415 Alpha virt. eigenvalues -- 1.43468 1.43816 1.43834 1.44492 1.45065 Alpha virt. eigenvalues -- 1.45241 1.45899 1.46261 1.47131 1.47790 Alpha virt. eigenvalues -- 1.47932 1.49037 1.49509 1.49639 1.50928 Alpha virt. eigenvalues -- 1.51110 1.51732 1.52929 1.53340 1.53768 Alpha virt. eigenvalues -- 1.54049 1.54380 1.54659 1.55262 1.56529 Alpha virt. eigenvalues -- 1.58050 1.58534 1.58768 1.59897 1.60116 Alpha virt. eigenvalues -- 1.61179 1.61586 1.63013 1.63366 1.64111 Alpha virt. eigenvalues -- 1.65386 1.66610 1.67003 1.67818 1.68720 Alpha virt. eigenvalues -- 1.69385 1.69892 1.70467 1.71405 1.72848 Alpha virt. eigenvalues -- 1.73311 1.74190 1.74805 1.75364 1.75553 Alpha virt. eigenvalues -- 1.76999 1.77877 1.79092 1.79880 1.80491 Alpha virt. eigenvalues -- 1.81845 1.82091 1.82270 1.83470 1.84125 Alpha virt. eigenvalues -- 1.84480 1.86560 1.87189 1.87389 1.89850 Alpha virt. eigenvalues -- 1.90288 1.90442 1.90874 1.91540 1.92722 Alpha virt. eigenvalues -- 1.92898 1.93235 1.95198 1.95774 1.97020 Alpha virt. eigenvalues -- 1.97598 1.99871 2.00604 2.01109 2.02519 Alpha virt. eigenvalues -- 2.02687 2.03540 2.05217 2.05683 2.06504 Alpha virt. eigenvalues -- 2.07931 2.08018 2.08286 2.09005 2.09915 Alpha virt. eigenvalues -- 2.10934 2.12098 2.12553 2.12867 2.13311 Alpha virt. eigenvalues -- 2.14703 2.15720 2.16216 2.17970 2.18356 Alpha virt. eigenvalues -- 2.19623 2.20043 2.21377 2.22775 2.23315 Alpha virt. eigenvalues -- 2.24563 2.26841 2.28483 2.29309 2.30459 Alpha virt. eigenvalues -- 2.30852 2.32038 2.33056 2.34150 2.35085 Alpha virt. eigenvalues -- 2.37603 2.39096 2.39732 2.40938 2.41643 Alpha virt. eigenvalues -- 2.42386 2.42810 2.43849 2.45420 2.47199 Alpha virt. eigenvalues -- 2.47724 2.49133 2.50335 2.50567 2.51432 Alpha virt. eigenvalues -- 2.52241 2.53197 2.54952 2.55637 2.57465 Alpha virt. eigenvalues -- 2.57646 2.58966 2.59718 2.60028 2.60998 Alpha virt. eigenvalues -- 2.62215 2.62518 2.64191 2.66394 2.67076 Alpha virt. eigenvalues -- 2.68398 2.69215 2.69420 2.71650 2.73189 Alpha virt. eigenvalues -- 2.73263 2.76285 2.78095 2.79279 2.80273 Alpha virt. eigenvalues -- 2.81500 2.81969 2.82914 2.83737 2.86130 Alpha virt. eigenvalues -- 2.86969 2.87463 2.88879 2.90098 2.90457 Alpha virt. eigenvalues -- 2.92391 2.92516 2.93553 2.93764 2.93817 Alpha virt. eigenvalues -- 2.94481 2.94854 2.96604 2.96803 2.97595 Alpha virt. eigenvalues -- 2.97688 2.98874 3.00076 3.00807 3.01528 Alpha virt. eigenvalues -- 3.02926 3.03180 3.04257 3.04817 3.07372 Alpha virt. eigenvalues -- 3.07912 3.08254 3.09257 3.11264 3.11639 Alpha virt. eigenvalues -- 3.12029 3.13098 3.14261 3.15027 3.16009 Alpha virt. eigenvalues -- 3.16919 3.17594 3.18293 3.18849 3.19969 Alpha virt. eigenvalues -- 3.21094 3.22364 3.23122 3.24606 3.24968 Alpha virt. eigenvalues -- 3.25737 3.27259 3.28512 3.29483 3.30011 Alpha virt. eigenvalues -- 3.30499 3.31755 3.33230 3.33916 3.34399 Alpha virt. eigenvalues -- 3.34832 3.35043 3.36910 3.38355 3.38589 Alpha virt. eigenvalues -- 3.39311 3.40274 3.40638 3.41474 3.42499 Alpha virt. eigenvalues -- 3.43859 3.44422 3.44808 3.45205 3.45461 Alpha virt. eigenvalues -- 3.46625 3.46695 3.47177 3.47333 3.47934 Alpha virt. eigenvalues -- 3.48540 3.48788 3.49675 3.50233 3.51488 Alpha virt. eigenvalues -- 3.52211 3.52826 3.53196 3.53301 3.53465 Alpha virt. eigenvalues -- 3.54657 3.54936 3.55450 3.56951 3.57344 Alpha virt. eigenvalues -- 3.58351 3.58574 3.59884 3.60589 3.60949 Alpha virt. eigenvalues -- 3.61395 3.62273 3.62562 3.63218 3.63514 Alpha virt. eigenvalues -- 3.63810 3.64089 3.65059 3.65497 3.65710 Alpha virt. eigenvalues -- 3.65975 3.66802 3.67306 3.68495 3.68991 Alpha virt. eigenvalues -- 3.69250 3.69924 3.71226 3.71609 3.71979 Alpha virt. eigenvalues -- 3.72811 3.72948 3.73665 3.74209 3.74967 Alpha virt. eigenvalues -- 3.75589 3.76222 3.76702 3.77161 3.77455 Alpha virt. eigenvalues -- 3.79197 3.80574 3.80705 3.81054 3.81793 Alpha virt. eigenvalues -- 3.82552 3.83281 3.83670 3.84835 3.85489 Alpha virt. eigenvalues -- 3.86444 3.86896 3.87243 3.88201 3.88576 Alpha virt. eigenvalues -- 3.89127 3.91054 3.91585 3.92589 3.93557 Alpha virt. eigenvalues -- 3.95222 3.95761 3.96130 3.97410 3.98312 Alpha virt. eigenvalues -- 3.98737 3.99946 4.00737 4.01915 4.03412 Alpha virt. eigenvalues -- 4.05548 4.07504 4.08738 4.09416 4.09846 Alpha virt. eigenvalues -- 4.10842 4.12342 4.13066 4.14374 4.14878 Alpha virt. eigenvalues -- 4.15425 4.15903 4.16612 4.17601 4.19436 Alpha virt. eigenvalues -- 4.19922 4.20912 4.23033 4.23769 4.24388 Alpha virt. eigenvalues -- 4.25960 4.27214 4.27550 4.29235 4.29401 Alpha virt. eigenvalues -- 4.31514 4.32827 4.35445 4.39441 4.41107 Alpha virt. eigenvalues -- 4.45180 4.45760 4.48098 4.53330 4.59468 Alpha virt. eigenvalues -- 4.60316 4.61271 4.63363 4.66525 4.67898 Alpha virt. eigenvalues -- 4.70875 4.77723 4.78752 4.81952 4.88850 Alpha virt. eigenvalues -- 4.90442 4.91084 4.91625 4.92743 4.95574 Alpha virt. eigenvalues -- 4.98068 5.05224 5.08628 5.12483 5.12863 Alpha virt. eigenvalues -- 5.15127 5.15813 5.17854 5.19495 5.20325 Alpha virt. eigenvalues -- 5.20707 5.24011 5.26783 5.27554 5.27885 Alpha virt. eigenvalues -- 5.31068 5.33103 5.37197 5.38327 5.39370 Alpha virt. eigenvalues -- 5.41356 5.44022 5.47050 5.51687 5.57917 Alpha virt. eigenvalues -- 5.63898 5.65357 5.70418 5.74138 5.78660 Alpha virt. eigenvalues -- 5.82705 5.87363 6.04904 6.07350 6.48106 Alpha virt. eigenvalues -- 6.58120 6.62688 6.75024 6.90713 6.96945 Alpha virt. eigenvalues -- 7.13514 7.28181 7.32703 7.44243 7.67638 Alpha virt. eigenvalues -- 8.18832 8.25700 8.26170 8.27330 8.27628 Alpha virt. eigenvalues -- 8.30354 8.31693 8.35913 8.36828 8.42096 Alpha virt. eigenvalues -- 8.44504 8.44992 8.46333 8.47869 8.48484 Alpha virt. eigenvalues -- 8.50577 8.52015 8.52694 8.53725 8.56772 Alpha virt. eigenvalues -- 8.56914 8.57315 8.58431 8.61192 8.63458 Alpha virt. eigenvalues -- 8.64825 8.65757 8.66768 8.67945 8.68554 Alpha virt. eigenvalues -- 8.69835 8.70521 8.70786 8.71948 8.72991 Alpha virt. eigenvalues -- 8.73882 8.74764 8.79066 8.80345 8.81175 Alpha virt. eigenvalues -- 8.82332 8.83678 8.87073 8.88046 8.89778 Alpha virt. eigenvalues -- 8.89979 8.90708 8.92787 8.94718 8.96151 Alpha virt. eigenvalues -- 8.97964 9.21467 9.24683 9.32252 9.36585 Alpha virt. eigenvalues -- 9.38612 9.43424 9.46407 9.69936 9.78161 Alpha virt. eigenvalues -- 9.97511 10.02012 17.50026 17.91476 18.01958 Alpha virt. eigenvalues -- 23.83360 23.87218 24.00628 24.04734 24.11798 Alpha virt. eigenvalues -- 24.13699 24.15401 24.15887 24.16811 24.19274 Alpha virt. eigenvalues -- 24.20166 24.21002 24.22151 24.23797 24.27868 Alpha virt. eigenvalues -- 24.30078 24.30822 24.33553 24.34043 24.38669 Alpha virt. eigenvalues -- 24.38830 24.42421 35.80292 35.82316 35.93784 Alpha virt. eigenvalues -- 35.95805 36.06129 50.44979 67.22087 67.27439 Alpha virt. eigenvalues -- 190.04666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.944781 -0.008469 0.000015 0.023998 -0.036879 -0.013613 2 F -0.008469 9.354602 0.000131 -0.001053 -0.025893 -0.002622 3 F 0.000015 0.000131 9.372475 0.002304 0.001111 0.000107 4 O 0.023998 -0.001053 0.002304 8.643202 0.027779 -0.037837 5 N -0.036879 -0.025893 0.001111 0.027779 6.697070 -0.073566 6 N -0.013613 -0.002622 0.000107 -0.037837 -0.073566 7.576393 7 N 0.000032 0.001984 0.000476 -0.001387 -0.074499 0.015516 8 N -0.208963 0.000631 -0.000016 0.081060 0.015516 0.006301 9 N 0.000061 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001257 -0.000034 -0.000679 0.000044 0.044445 0.373108 11 C 0.009524 -0.037078 -0.006026 -0.014950 0.394409 -0.177605 12 C 0.529827 0.055584 0.001227 -0.039690 -0.839350 -0.672941 13 C -0.140624 -0.137861 -0.026506 0.072641 -0.132852 0.082008 14 C 0.653419 -0.050762 0.005986 -0.056597 -0.112220 -0.150172 15 C -0.302253 -0.000766 -0.003827 0.072021 0.014684 0.002460 16 C -3.208288 0.030261 0.000436 0.083118 -0.065962 -0.072554 17 C -4.590140 -0.001361 -0.000004 -0.026868 0.036519 0.011311 18 C 4.199583 0.005744 0.000029 -0.051233 -0.036538 -0.040191 19 C -0.023894 0.000000 0.000000 0.000362 0.000046 0.000195 20 C 0.491369 0.000025 -0.000001 -0.007167 -0.003637 -0.002670 21 C -0.423111 0.000020 0.000000 -0.003403 0.000486 0.000226 22 C -0.034477 0.000000 0.000000 0.000722 -0.000807 0.000063 23 C -0.064992 0.000000 0.000000 -0.000161 -0.000063 0.000953 24 C -0.068964 0.000000 0.000001 -0.004361 0.000100 0.006210 25 C 0.498551 0.000017 0.000000 0.019692 -0.000623 0.002055 26 C -0.263700 -0.029426 -0.083581 -0.090399 0.119544 0.467669 27 C 0.043865 0.016651 -0.118889 -0.051461 0.148992 0.072838 28 C 0.031453 -0.006019 0.370029 0.047671 -0.022425 -0.090109 29 C -0.014507 0.086497 -0.184359 0.041675 0.004879 0.069544 30 C -0.009835 -0.001286 0.045606 -0.025752 0.107518 -0.058527 31 C -0.209361 0.103423 0.006877 -0.055896 0.247043 0.028892 32 H -0.000058 -0.000026 -0.000108 -0.000890 0.024156 -0.019582 33 H 0.004107 0.012920 -0.000411 0.001185 -0.056322 -0.005575 34 H 0.011686 -0.000223 0.000386 0.019843 -0.068801 0.077437 35 H -0.225281 0.024716 0.000360 -0.026083 -0.028365 -0.018047 36 H -0.255532 -0.000040 0.000000 -0.001249 -0.000667 -0.000059 37 H 0.010239 0.000004 0.000000 0.000294 0.000270 0.000062 38 H 0.001264 0.000000 0.000000 0.000008 -0.000010 0.000000 39 H 0.000412 0.000000 0.000000 -0.000094 0.000055 0.000014 40 H 0.009337 0.000050 -0.000011 0.006641 0.003623 -0.003139 41 H -0.004311 -0.000434 -0.018056 -0.008079 0.005960 -0.007168 42 H -0.000162 -0.000206 -0.019769 -0.000162 -0.001298 0.000903 43 H 0.001622 -0.031041 -0.000336 -0.000525 0.001146 -0.002532 44 H -0.093620 -0.029612 -0.000068 0.000214 0.176394 0.054667 45 H -0.082591 0.000783 0.000041 0.004220 -0.086353 0.057761 46 H -0.016299 -0.001496 0.000712 -0.000935 0.001603 0.000303 47 H 0.040424 -0.000200 -0.000213 0.005291 -0.001875 -0.000750 48 H -0.009777 0.001254 -0.002228 0.006450 0.005018 0.001358 7 8 9 10 11 12 1 S 0.000032 -0.208963 0.000061 -0.001257 0.009524 0.529827 2 F 0.001984 0.000631 0.000000 -0.000034 -0.037078 0.055584 3 F 0.000476 -0.000016 0.000000 -0.000679 -0.006026 0.001227 4 O -0.001387 0.081060 0.000000 0.000044 -0.014950 -0.039690 5 N -0.074499 0.015516 0.000000 0.044445 0.394409 -0.839350 6 N 0.015516 0.006301 0.000000 0.373108 -0.177605 -0.672941 7 N 6.774450 0.000181 0.000000 0.346001 0.323288 0.085178 8 N 0.000181 7.549681 -0.000008 0.001357 0.008318 0.116749 9 N 0.000000 -0.000008 6.427317 0.000000 0.000000 0.000004 10 C 0.346001 0.001357 0.000000 5.271342 -0.391124 -0.077898 11 C 0.323288 0.008318 0.000000 -0.391124 6.291466 -1.009416 12 C 0.085178 0.116749 0.000004 -0.077898 -1.009416 15.301438 13 C 0.035278 0.116170 -0.000015 -0.087813 0.127504 -2.179058 14 C 0.002585 -0.476838 0.000028 -0.027384 -0.146191 1.160106 15 C -0.000087 0.144474 0.000000 0.004312 -0.000542 -0.266479 16 C 0.003521 0.117441 -0.000161 -0.016555 -0.058855 0.373236 17 C -0.000446 0.069438 0.000518 0.005729 -0.000219 -0.296296 18 C 0.000189 -0.173023 -0.002049 -0.008936 0.007176 0.187599 19 C 0.000000 0.003140 0.048887 0.000047 -0.000017 -0.001345 20 C 0.000017 -0.193142 0.039755 -0.001770 -0.000057 -0.010655 21 C -0.000019 -0.079011 0.005040 -0.000149 0.000379 -0.044950 22 C 0.000002 -0.029380 -0.034806 -0.000084 -0.000048 0.001947 23 C -0.000003 0.045380 0.628380 0.000084 -0.000024 -0.004009 24 C -0.000009 0.034808 0.000898 0.001525 -0.000440 -0.025849 25 C 0.000021 0.214169 -0.005816 0.000017 0.000473 0.037474 26 C 0.012243 0.126023 -0.000003 0.085489 0.105005 -2.567979 27 C -0.028092 0.005343 0.000000 0.039185 0.126706 -1.545071 28 C 0.015014 -0.000034 0.000000 -0.053138 -0.062100 0.712593 29 C 0.004462 0.003605 0.000000 0.020270 0.055154 -0.438280 30 C -0.031704 -0.015044 0.000000 0.009396 0.105028 -0.451315 31 C -0.010052 -0.000538 0.000000 0.038143 0.045580 -1.228874 32 H 0.000355 -0.000206 0.000000 0.355148 -0.041621 0.014932 33 H 0.019501 -0.000375 0.000000 -0.037540 0.311147 0.142464 34 H 0.000138 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-0.000200 0.001254 3 F -0.000336 -0.000068 0.000041 0.000712 -0.000213 -0.002228 4 O -0.000525 0.000214 0.004220 -0.000935 0.005291 0.006450 5 N 0.001146 0.176394 -0.086353 0.001603 -0.001875 0.005018 6 N -0.002532 0.054667 0.057761 0.000303 -0.000750 0.001358 7 N -0.001388 -0.011378 0.007365 0.000083 0.000002 0.000045 8 N -0.000123 0.024749 -0.026850 -0.006241 -0.012342 0.018840 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C 0.000551 0.014576 -0.035882 -0.000611 -0.000225 0.001170 11 C 0.003579 0.011533 -0.010977 0.003241 -0.000697 -0.007015 12 C 0.008277 -0.267368 0.258850 -0.026581 0.005544 0.001137 13 C -0.000439 -0.074690 0.161842 0.099322 -0.074276 0.035507 14 C -0.001535 -0.031822 -0.064361 -0.064084 0.010432 -0.151436 15 C 0.000233 0.078567 -0.070183 0.266109 0.442099 0.483389 16 C -0.003121 0.050769 0.064460 -0.049100 0.009492 -0.112032 17 C -0.000513 0.084375 -0.001818 -0.000385 -0.008940 -0.012544 18 C 0.000064 -0.137077 -0.048257 -0.058334 -0.006585 -0.009836 19 C 0.000000 0.000186 0.002134 0.000336 -0.000155 0.000016 20 C -0.000031 -0.007464 0.008470 -0.003559 0.000449 -0.001861 21 C -0.000018 -0.003312 -0.003500 0.002047 -0.000465 -0.000663 22 C -0.000001 -0.001242 -0.001557 0.000979 0.000364 -0.000113 23 C 0.000000 0.000346 0.008543 0.001558 -0.000993 0.000153 24 C 0.000001 0.004781 0.001129 -0.001492 -0.001509 0.000927 25 C 0.000040 -0.002440 0.002716 0.003875 -0.002180 0.003880 26 C 0.001922 0.126173 0.011925 0.084122 -0.033220 0.023725 27 C 0.009599 -0.009202 0.035082 0.050131 -0.016515 0.030754 28 C -0.009770 -0.053884 0.008854 0.020074 -0.000503 -0.030261 29 C -0.111735 0.019327 0.003278 0.004241 0.000776 0.010792 30 C 0.359879 0.042407 -0.034458 -0.021892 0.007553 0.018554 31 C 0.034373 0.200001 -0.020314 -0.008322 -0.005511 0.062423 32 H 0.000068 0.002355 -0.004998 -0.000022 -0.000014 0.000003 33 H -0.004091 -0.034910 0.016809 0.000037 0.000095 -0.001671 34 H -0.000528 0.000475 0.029410 0.002512 0.003328 0.000222 35 H -0.006593 -0.029151 0.006625 -0.006391 -0.010851 -0.028470 36 H -0.000012 0.001388 -0.002953 -0.001480 0.001867 -0.000899 37 H 0.000001 0.000277 -0.000109 0.000663 -0.000627 0.000127 38 H 0.000000 -0.000011 -0.000275 -0.000059 0.000057 -0.000007 39 H 0.000000 0.000057 -0.000487 0.000265 -0.000001 -0.000002 40 H -0.000002 -0.000620 -0.004698 -0.004562 0.000325 0.000575 41 H 0.002130 0.002788 -0.004251 -0.001716 0.000196 0.000584 42 H 0.011100 0.000170 -0.000207 -0.000002 0.000089 -0.000719 43 H 0.409923 -0.000743 0.000032 0.000300 -0.000024 -0.000360 44 H -0.000743 0.593721 -0.091356 0.000903 -0.000732 0.006030 45 H 0.000032 -0.091356 0.595991 0.005191 -0.002472 -0.000007 46 H 0.000300 0.000903 0.005191 0.437539 -0.000996 -0.012714 47 H -0.000024 -0.000732 -0.002472 -0.000996 0.346152 0.019340 48 H -0.000360 0.006030 -0.000007 -0.012714 0.019340 0.422087 Mulliken charges: 1 1 S -1.194611 2 F -0.329389 3 F -0.343221 4 O -0.654205 5 N 0.590638 6 N -0.459093 7 N -0.489776 8 N -0.427481 9 N -0.104083 10 C 0.121513 11 C 0.076716 12 C -1.126351 13 C -0.207369 14 C -0.367462 15 C -1.044814 16 C 1.998846 17 C 1.187371 18 C -1.009318 19 C -1.402930 20 C 0.437709 21 C -0.216443 22 C -0.487562 23 C 1.279275 24 C -0.564221 25 C -0.311086 26 C 0.353488 27 C -0.460540 28 C 0.061778 29 C -0.149944 30 C -0.339968 31 C 0.279503 32 H 0.262241 33 H 0.229263 34 H 0.469011 35 H 0.313022 36 H 0.281655 37 H 0.271722 38 H 0.326148 39 H 0.332840 40 H 0.307954 41 H 0.358435 42 H 0.310847 43 H 0.330619 44 H 0.383476 45 H 0.307418 46 H 0.301128 47 H 0.288995 48 H 0.228258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.194611 2 F -0.329389 3 F -0.343221 4 O -0.185194 5 N 0.590638 6 N -0.459093 7 N -0.489776 8 N -0.427481 9 N -0.104083 10 C 0.383754 11 C 0.305979 12 C -0.435457 13 C -0.207369 14 C -0.054440 15 C -0.226434 16 C 1.998846 17 C 1.469026 18 C -1.009318 19 C -1.402930 20 C 0.437709 21 C 0.055279 22 C -0.161414 23 C 1.279275 24 C -0.231381 25 C -0.003132 26 C 0.353488 27 C -0.102105 28 C 0.061778 29 C 0.160903 30 C -0.009349 31 C 0.279503 Electronic spatial extent (au): = 100259.2719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9737 Y= 0.9614 Z= -2.2837 Tot= 11.2500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4194 YY= -197.9325 ZZ= -232.3708 XY= -86.8462 XZ= -83.9333 YZ= 9.6329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1548 YY= 11.6417 ZZ= -22.7966 XY= -86.8462 XZ= -83.9333 YZ= 9.6329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.2122 YYY= -5224.2251 ZZZ= -3978.3997 XYY= -897.5355 XXY= -1637.5920 XXZ= -1194.2990 XZZ= -959.1103 YZZ= -1447.9055 YYZ= -1028.4878 XYZ= -499.3561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3700.2752 YYYY= -97103.8571 ZZZZ= -60738.1266 XXXY= -1950.6828 XXXZ= -2486.6758 YYYX= -10579.4768 YYYZ= -25229.5631 ZZZX= -11940.5614 ZZZY= -23021.1451 XXYY= -15634.4851 XXZZ= -10726.3242 YYZZ= -20481.9730 XXYZ= -8144.6411 YYXZ= -4340.8349 ZZXY= -4961.0613 N-N= 3.124637920775D+03 E-N=-1.045725457646D+04 KE= 1.789531070040D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\08-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0,-2.89024,8. 112706,6.732097\F,0,-1.804529,10.942044,2.998715\F,0,2.390401,9.355621 ,-0.058857\O,0,1.185074,8.323517,4.462962\N,0,1.088224,11.287337,4.955 008\N,0,2.376787,11.056254,5.318544\N,0,2.210884,12.976338,4.105504\N, 0,-0.462408,7.304605,6.528021\N,0,3.546622,3.960613,12.096765\C,0,2.99 7475,12.100478,4.785224\C,0,1.015772,12.423746,4.230223\C,0,0.042952,1 0.324498,5.218876\C,0,0.05599,9.133193,4.224963\C,0,-1.257026,8.303434 ,4.407585\C,0,-1.268484,7.080387,3.491712\C,0,-1.4116,7.880968,5.83873 9\C,0,-2.156553,7.385183,8.098005\C,0,-0.861051,7.018908,7.816781\C,0, 2.795865,4.482856,11.368445\C,0,0.074317,6.371316,8.737783\C,0,-0.2359 22,6.212516,10.097985\C,0,0.649513,5.594284,10.962718\C,0,1.88038,5.11 8547,10.482083\C,0,2.203298,5.274768,9.125651\C,0,1.308102,5.893851,8. 269276\C,0,0.169223,9.636429,2.795788\C,0,1.243667,9.2553,1.990691\C,0 ,1.343007,9.741237,0.695732\C,0,0.407471,10.607259,0.150139\C,0,-0.664 841,11.000041,0.944084\C,0,-0.761373,10.512779,2.236984\H,0,4.063974,1 2.235769,4.90238\H,0,0.080934,12.80238,3.838819\H,0,1.030317,7.88185,5 .316816\H,0,-2.099527,8.952961,4.149762\H,0,-2.713766,7.254745,9.01445 3\H,0,-1.177016,6.586032,10.489426\H,0,0.400627,5.479001,12.012184\H,0 ,3.153654,4.907699,8.752909\H,0,1.555886,6.009165,7.219726\H,0,1.99710 7,8.584511,2.383453\H,0,0.520856,10.966078,-0.866168\H,0,-1.422435,11. 682089,0.575422\H,0,-0.911159,10.853972,5.174669\H,0,0.17976,9.945148, 6.234367\H,0,-0.405378,6.443569,3.69911\H,0,-2.177073,6.492939,3.64188 \H,0,-1.227116,7.384089,2.442524\\Version=ES64L-G09RevD.01\HF=-1795.65 99485\RMSD=7.268e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 1 days 8 hours 9 minutes 56.7 seconds. File lengths (MBytes): RWF= 2002 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 8 13:50:06 2024.