Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10646.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 10648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tetrah ydrofuran) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=20,74=-43/1,2,3,8; 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 -2.96501 7.9778 6.69618 F -2.00055 10.81404 2.79045 F 2.38459 9.35587 -0.04743 O 1.08428 8.43011 4.47332 N 1.11224 11.20973 5.09361 N 2.11712 10.93727 5.95359 N 2.69461 12.63466 4.57301 N -0.48805 7.38043 6.4917 N 3.76473 4.20247 11.97611 C 3.03886 11.81649 5.60099 C 1.47442 12.21924 4.28017 C -0.11057 10.4387 5.11138 C -0.054 9.19643 4.17909 C -1.35165 8.34212 4.37733 C -1.36591 7.11638 3.45437 C -1.47355 7.89417 5.80817 C -2.18321 7.27792 8.05265 C -0.86322 7.03163 7.7716 C 2.98087 4.68491 11.2651 C 0.12451 6.43628 8.68237 C -0.10985 6.36655 10.06397 C 0.82045 5.79109 10.91378 C 2.01671 5.27703 10.39188 C 2.26644 5.34861 9.01441 C 1.32645 5.92345 8.17323 C 0.06777 9.64753 2.72745 C 1.18445 9.28998 1.96998 C 1.29701 9.71645 0.6553 C 0.33057 10.49886 0.04211 C -0.78811 10.86286 0.7851 C -0.8984 10.43632 2.09882 H 3.99182 11.87238 6.11006 H 0.82638 12.61667 3.51154 H 0.90764 7.98945 5.32767 H -2.21141 8.97523 4.14137 H -2.73341 7.07002 8.95911 H -1.01985 6.78093 10.48537 H 0.63155 5.74449 11.98085 H 3.19178 4.95156 8.61089 H 1.51528 5.97239 7.10672 H 1.9593 8.6795 2.41638 H 0.45255 10.81342 -0.98822 H -1.57657 11.47291 0.35825 H -0.94031 11.08943 4.83062 H -0.25649 10.11458 6.14321 H -0.48393 6.49738 3.63408 H -2.25926 6.51344 3.63641 H -1.36845 7.42387 2.40582 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965008 7.977803 6.696179 2 9 0 -2.000554 10.814039 2.790447 3 9 0 2.384588 9.355869 -0.047433 4 8 0 1.084284 8.430106 4.473323 5 7 0 1.112238 11.209729 5.093614 6 7 0 2.117115 10.937273 5.953585 7 7 0 2.694606 12.634664 4.573015 8 7 0 -0.488045 7.380432 6.491700 9 7 0 3.764727 4.202475 11.976114 10 6 0 3.038861 11.816492 5.600994 11 6 0 1.474423 12.219242 4.280175 12 6 0 -0.110565 10.438700 5.111384 13 6 0 -0.053999 9.196426 4.179094 14 6 0 -1.351654 8.342119 4.377333 15 6 0 -1.365911 7.116381 3.454369 16 6 0 -1.473553 7.894172 5.808173 17 6 0 -2.183213 7.277916 8.052646 18 6 0 -0.863216 7.031635 7.771603 19 6 0 2.980870 4.684910 11.265099 20 6 0 0.124510 6.436285 8.682369 21 6 0 -0.109851 6.366547 10.063972 22 6 0 0.820453 5.791089 10.913778 23 6 0 2.016713 5.277025 10.391877 24 6 0 2.266437 5.348611 9.014414 25 6 0 1.326453 5.923454 8.173225 26 6 0 0.067772 9.647529 2.727445 27 6 0 1.184454 9.289980 1.969984 28 6 0 1.297010 9.716445 0.655298 29 6 0 0.330565 10.498858 0.042114 30 6 0 -0.788110 10.862856 0.785097 31 6 0 -0.898399 10.436321 2.098822 32 1 0 3.991823 11.872380 6.110064 33 1 0 0.826383 12.616671 3.511536 34 1 0 0.907644 7.989445 5.327672 35 1 0 -2.211413 8.975233 4.141370 36 1 0 -2.733407 7.070018 8.959111 37 1 0 -1.019851 6.780925 10.485375 38 1 0 0.631553 5.744489 11.980848 39 1 0 3.191781 4.951559 8.610892 40 1 0 1.515276 5.972387 7.106725 41 1 0 1.959303 8.679496 2.416376 42 1 0 0.452553 10.813418 -0.988216 43 1 0 -1.576566 11.472914 0.358253 44 1 0 -0.940307 11.089426 4.830623 45 1 0 -0.256492 10.114575 6.143208 46 1 0 -0.483930 6.497378 3.634076 47 1 0 -2.259257 6.513445 3.636411 48 1 0 -1.368452 7.423872 2.405821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922311 0.000000 3 F 8.717428 5.423034 0.000000 4 O 4.641383 4.246344 4.794274 0.000000 5 N 5.444033 3.892380 5.611242 2.848130 0.000000 6 N 5.927722 5.193826 6.211650 3.089304 1.350393 7 N 7.630558 5.341980 5.674077 4.503486 2.192111 8 N 2.556171 5.270352 7.410441 2.765480 4.379391 9 N 9.349874 12.701485 13.154008 9.019396 10.173795 10 C 7.209813 5.856602 6.195762 4.069352 2.082660 11 C 6.598138 4.033528 5.268349 3.814062 1.346097 12 C 4.088451 3.016569 5.831955 2.422651 1.445700 13 C 4.036673 2.886882 4.882178 1.403391 2.499969 14 C 2.848277 3.008266 5.879264 2.439416 3.847988 15 C 3.715978 3.810018 5.598586 2.961013 5.058047 16 C 1.737811 4.232024 7.163095 2.934549 4.264953 17 C 1.714948 6.342576 9.528587 4.981529 5.922417 18 C 2.543482 6.357046 8.779955 4.077638 5.341396 19 C 8.189728 11.584495 12.253440 7.984469 9.173455 20 C 3.983259 7.641686 9.478469 4.755266 6.053143 21 C 4.700010 8.732646 10.835072 6.077795 7.046586 22 C 6.074502 9.958746 11.631953 6.965162 7.957456 23 C 6.765348 10.226373 11.213897 6.770571 8.005413 24 C 6.297212 9.317504 9.909044 5.613787 7.145457 25 C 4.981832 7.997568 8.971084 4.475626 6.121650 26 C 5.266554 2.375434 3.626658 2.358708 3.021611 27 C 6.424699 3.624940 2.348326 2.648797 3.667113 28 C 7.594730 4.078909 1.344125 4.034506 4.686436 29 C 7.841754 3.617567 2.352329 4.948074 5.160814 30 C 6.928442 2.343893 3.609727 4.798661 4.721754 31 C 5.608108 1.354903 4.068389 3.687029 3.689119 32 H 7.994295 6.931704 6.843303 4.793950 3.124786 33 H 6.784961 3.429435 5.072188 4.303356 2.136392 34 H 4.107357 4.782620 5.739358 0.977392 3.235254 35 H 2.844261 2.291432 6.230103 3.356929 4.116600 36 H 2.449199 7.253081 10.608337 6.045403 6.846040 37 H 4.424269 8.742980 11.364884 6.579662 7.295971 38 H 6.771312 10.820896 12.680487 7.986265 8.805334 39 H 7.122523 9.757387 9.747620 5.801837 7.473984 40 H 4.925768 7.377866 7.961509 3.627801 5.625372 41 H 6.561854 4.514053 2.590116 2.249196 3.779841 42 H 8.875267 4.505111 2.596590 5.992301 6.130326 43 H 7.369727 2.555279 4.509679 5.768241 5.451842 44 H 4.154746 2.315660 6.152689 3.361341 2.072819 45 H 3.493942 3.843437 6.773107 2.724634 2.043143 46 H 4.209974 4.652464 5.472922 2.626608 5.185003 47 H 3.464767 4.390637 6.573840 3.943764 5.962005 48 H 4.611182 3.469974 4.882251 3.361991 5.264102 6 7 8 9 10 6 N 0.000000 7 N 2.262876 0.000000 8 N 4.441570 6.435649 0.000000 9 N 9.183844 11.271772 7.633104 0.000000 10 C 1.321727 1.358182 5.736815 9.957022 0.000000 11 C 2.203815 1.321808 5.670644 11.346432 2.086681 12 C 2.433195 3.602927 3.376502 10.051513 3.472307 13 C 3.300470 4.419444 2.972268 10.015774 4.295617 14 C 4.609962 5.902241 2.478147 10.052635 5.731076 15 C 5.742540 6.941946 3.172657 10.365058 6.789776 16 C 4.708981 6.432063 1.304747 8.894476 5.982424 17 C 6.024099 8.037145 2.306655 7.760794 7.340254 18 C 5.238470 7.367700 1.378610 6.862938 6.544662 19 C 8.249260 10.395409 6.487260 1.163064 9.107410 20 C 5.628111 7.868423 2.462858 5.393500 6.850908 21 C 6.538057 8.792319 3.732576 4.832375 7.715858 22 C 7.264162 9.515894 4.877802 3.510128 8.333816 23 C 7.193533 9.404975 5.090139 2.592300 8.170800 24 C 6.373705 8.543765 4.252006 3.511434 7.354017 25 C 5.539885 7.737809 2.871013 4.834140 6.654067 26 C 4.033761 4.385130 4.429252 11.351386 4.667875 27 C 4.410500 4.499249 5.185513 11.517949 4.796491 28 C 5.498621 5.081120 6.535057 12.831772 5.648376 29 C 6.191079 5.538901 7.210538 13.923299 6.322355 30 C 5.929514 5.442145 6.691983 13.795936 6.224789 31 C 4.919703 4.885082 5.366957 12.576425 5.447210 32 H 2.100819 2.150899 6.355506 9.658652 1.081856 33 H 3.232641 2.148795 6.166628 12.291527 3.146614 34 H 3.247195 5.033965 1.916717 8.167365 4.388972 35 H 5.086244 6.135697 3.322264 10.948821 6.145619 36 H 6.893215 8.925606 3.350541 7.716920 8.192987 37 H 6.903108 9.111501 4.073287 5.635858 8.104767 38 H 8.093195 10.325052 5.836142 3.492078 9.130547 39 H 6.636638 8.693776 4.891985 3.494870 7.497345 40 H 5.132449 7.224710 2.524706 5.648324 6.224315 41 H 4.199322 4.564550 4.928016 10.709429 4.598693 42 H 7.139657 6.266660 8.283674 14.924775 7.149324 43 H 6.725915 6.112020 7.453352 14.709296 6.993321 44 H 3.260678 3.958120 4.089053 10.982963 4.117751 45 H 2.519285 4.186327 2.765972 9.227455 3.748315 46 H 5.644309 6.975025 2.990956 9.638841 6.676211 47 H 6.640194 7.930152 3.470091 10.544174 7.749319 48 H 6.089318 6.953957 4.179882 11.327729 6.994902 11 12 13 14 15 11 C 0.000000 12 C 2.524564 0.000000 13 C 3.388762 1.554223 0.000000 14 C 4.798774 2.544560 1.566221 0.000000 15 C 5.898190 3.919107 2.563772 1.534438 0.000000 16 C 5.452666 2.969491 2.522875 1.504267 2.481318 17 C 7.212943 4.789306 4.818572 3.915603 4.673139 18 C 6.675769 4.387635 4.271683 3.671105 4.347228 19 C 10.383868 8.973922 8.931723 8.921169 9.263588 20 C 7.392169 5.369033 5.284859 4.934025 5.478674 21 C 8.379515 6.411752 6.530170 6.146773 6.769549 22 C 9.260319 7.492320 7.597168 7.345129 7.885390 23 C 9.265061 7.684517 7.632052 7.544232 7.934380 24 C 8.381281 6.840525 6.600790 6.599560 6.872631 25 C 7.403694 5.641572 5.345192 5.237461 5.562329 26 C 3.317129 2.518119 1.524994 2.537912 2.998429 27 C 3.741877 3.586785 2.534302 3.622929 3.665009 28 C 4.408537 4.728596 3.809565 4.770507 4.656853 29 C 4.714795 5.088783 4.354173 5.125964 5.095357 30 C 4.378859 4.399515 3.851639 4.424461 4.636264 31 C 3.683394 3.113875 2.564738 3.127736 3.616362 32 H 3.131471 4.458967 5.220924 6.634595 7.640521 33 H 1.081070 2.860235 3.594271 4.874961 5.921369 34 H 4.394277 2.661274 1.923744 2.476278 3.072549 35 H 4.912051 2.737924 2.169052 1.093479 2.154571 36 H 8.130977 5.747375 5.877874 4.951785 5.672246 37 H 8.619814 6.563985 6.821781 6.313129 7.047505 38 H 10.096198 8.353196 8.558809 8.276124 8.864130 39 H 8.632708 7.297997 6.942249 7.075431 7.214481 40 H 6.856694 5.154871 4.629047 4.613513 4.790581 41 H 4.029722 3.826515 2.725395 3.862850 3.818089 42 H 5.547657 6.136989 5.438047 6.176698 6.058998 43 H 5.024640 5.080454 4.701003 5.099556 5.348803 44 H 2.722205 1.091212 2.189402 2.814671 4.226145 45 H 3.300997 1.091335 2.177555 2.731171 4.177300 46 H 6.082131 4.225619 2.786888 2.169895 1.092406 47 H 6.849155 4.711693 3.515118 2.171810 1.093041 48 H 5.881387 4.241643 2.830942 2.174930 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433320 0.000000 18 C 2.229695 1.371872 0.000000 19 C 7.740755 6.611451 5.699880 0.000000 20 C 3.597255 2.535839 1.469537 4.230437 0.000000 21 C 4.722832 3.029002 2.502970 3.717952 1.403074 22 C 5.979350 4.406670 3.774514 2.452440 2.424830 23 C 6.327856 5.207201 4.270654 1.429236 2.801202 24 C 5.545033 4.944350 3.764555 2.452855 2.425106 25 C 4.161398 3.763889 2.486768 3.718975 1.402459 26 C 3.865337 6.248181 5.757879 10.295886 6.765828 27 C 4.872882 7.237980 6.553767 10.527723 7.370425 28 C 6.127709 8.531069 7.906743 11.862530 8.750319 29 C 6.579260 8.992340 8.555218 12.914391 9.549920 30 C 5.874880 8.222857 7.968385 12.735881 9.099138 31 C 4.533498 6.861071 6.616160 11.495568 7.771082 32 H 6.766654 7.938123 7.054426 8.902592 7.150104 33 H 5.732909 7.627690 7.224648 11.299221 8.088715 34 H 2.431061 4.181525 3.166409 7.104313 3.778835 35 H 2.119283 4.263773 4.332874 9.803784 5.702935 36 H 3.492116 1.080562 2.215686 6.607517 2.940390 37 H 4.829222 2.742003 2.729826 4.583341 2.163139 38 H 6.866915 5.070017 4.648529 2.674751 3.408172 39 H 6.187047 5.883378 4.634018 2.675892 3.408471 40 H 3.783199 4.034600 2.687246 4.593216 2.152228 41 H 4.889327 7.133891 6.273796 9.762183 6.903704 42 H 7.643480 10.059037 9.631592 13.931788 10.620128 43 H 6.520708 8.784629 8.671308 13.631086 9.876852 44 H 3.383726 5.143331 5.012083 9.889183 6.133637 45 H 2.554149 3.924900 3.538969 8.136064 4.485791 46 H 2.767144 4.797975 4.189083 8.574520 5.085194 47 H 2.690778 4.482558 4.395141 9.433947 5.581218 48 H 3.436310 5.707168 5.403770 10.242330 6.526815 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411816 1.402740 0.000000 24 C 2.790074 2.427806 1.401746 0.000000 25 C 2.415414 2.790016 2.411793 1.386223 0.000000 26 C 8.038720 9.080457 9.035662 7.927219 6.716363 27 C 8.702547 9.610733 9.366149 8.144266 7.059310 28 C 10.085843 10.994177 10.725082 9.481170 8.420622 29 C 10.849313 11.857325 11.714445 10.524961 9.383021 30 C 10.333168 11.441175 11.461185 10.366234 9.135289 31 C 8.979336 10.111186 10.192692 9.150213 7.887605 32 H 7.922835 8.373491 8.107632 7.346548 6.837437 33 H 9.103571 10.068853 10.130468 9.229308 8.171938 34 H 5.108976 6.003745 5.850934 4.734172 3.541312 35 H 6.804338 8.074435 8.403727 7.546528 6.171362 36 H 2.932343 4.252799 5.275536 5.288170 4.291234 37 H 1.085076 2.133078 3.389864 3.874911 3.403886 38 H 2.147335 1.084663 2.159171 3.410175 3.874649 39 H 3.874843 3.410468 2.158384 1.084777 2.148390 40 H 3.397309 3.874184 3.395172 2.143039 1.084191 41 H 8.253294 9.046862 8.671143 7.397515 6.413858 42 H 11.926517 12.923490 12.751657 11.541529 10.421490 43 H 11.064683 12.224890 12.327786 11.278514 10.014880 44 H 7.098111 8.256962 8.570620 7.793861 6.557321 45 H 5.426012 6.527686 6.827923 6.109289 4.918555 46 H 6.442097 7.429288 7.308239 6.150790 4.920442 47 H 6.779017 7.935142 8.090054 7.124722 5.812752 48 H 7.832579 8.935470 8.935624 7.822572 6.540391 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410305 1.386701 0.000000 29 C 2.829280 2.430472 1.386427 0.000000 30 C 2.445868 2.787276 2.383030 1.391385 0.000000 31 C 1.396727 2.380961 2.724299 2.396729 1.385630 32 H 5.638284 5.629420 6.454808 7.218822 7.226491 33 H 3.163241 3.683948 4.097670 4.094857 3.621591 34 H 3.196218 3.611383 4.996520 5.879396 5.636227 35 H 2.765113 4.043006 5.001112 5.058358 4.105299 36 H 7.302317 8.314190 9.602143 10.032831 9.218693 37 H 8.341812 9.146923 10.517392 11.167289 10.526693 38 H 10.058680 10.634548 12.020289 12.854104 12.391851 39 H 8.150246 8.182476 9.464976 10.601087 10.584235 40 H 5.897460 6.123886 7.462340 8.473559 8.317767 41 H 2.147497 1.082750 2.148323 3.405875 3.869937 42 H 3.913245 3.406977 2.148859 1.084163 2.164793 43 H 3.413056 3.871190 3.380955 2.164689 1.084449 44 H 2.742015 3.991976 4.931937 4.989359 4.054723 45 H 3.462761 4.491334 5.717432 6.141307 5.436166 46 H 3.324125 3.653948 4.733631 5.438514 5.221743 47 H 4.007963 4.727078 5.638553 5.958999 5.404779 48 H 2.666614 3.192122 3.927456 4.234301 3.845797 31 32 33 34 35 31 C 0.000000 32 H 6.485877 0.000000 33 H 3.118423 4.162491 0.000000 34 H 4.435591 5.020108 4.971536 0.000000 35 H 2.833864 7.123858 4.783823 3.479599 0.000000 36 H 7.858932 8.741194 8.550645 5.223978 5.207010 37 H 9.149368 8.377538 9.278952 5.637168 6.817713 38 H 11.045745 9.127353 10.908441 7.027148 8.943018 39 H 9.445594 7.402160 9.505392 5.022506 8.084620 40 H 7.129630 6.475842 7.585939 2.757312 5.630153 41 H 3.369530 5.288570 4.240782 3.171404 4.523045 42 H 3.390734 8.002088 4.862020 6.933424 6.065335 43 H 2.136356 8.015601 4.126201 6.557513 4.577490 44 H 2.809099 5.155181 2.682100 3.643057 2.561365 45 H 4.107630 4.597734 3.789301 2.556656 3.021121 46 H 4.247830 7.419806 6.259208 2.651605 3.062892 47 H 4.427761 8.597275 6.840039 3.881778 2.513498 48 H 3.064318 7.889435 5.745004 3.746692 2.475769 36 37 38 39 40 36 H 0.000000 37 H 2.312862 0.000000 38 H 4.712842 2.457188 0.000000 39 H 6.302141 4.959648 4.305823 0.000000 40 H 4.763133 4.300683 4.958828 2.472909 0.000000 41 H 8.210927 8.808443 10.092389 7.334067 5.433689 42 H 11.095616 12.250399 13.925613 11.576167 9.491735 43 H 9.731317 11.175119 13.144404 11.548647 9.238894 44 H 6.034506 7.109552 9.064481 8.308911 6.115114 45 H 4.830502 5.527237 7.346041 6.681077 4.607087 46 H 5.808964 6.878074 8.454570 6.377233 4.041254 47 H 5.372683 6.965341 8.864407 7.543127 5.155863 48 H 6.703277 8.112589 9.924792 8.087704 5.702736 41 42 43 44 45 41 H 0.000000 42 H 4.291289 0.000000 43 H 4.953930 2.522942 0.000000 44 H 4.477063 5.989585 4.533650 0.000000 45 H 4.567108 7.200579 6.087149 1.772235 0.000000 46 H 3.494828 6.393026 6.056470 4.767275 4.408127 47 H 4.896582 6.872471 5.984039 4.909722 4.823198 48 H 3.556776 5.130747 4.542091 4.415797 4.737552 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.774649 1.771091 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): 0.2295882 0.0722157 0.0655256 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 3119.2351133054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2849 2420. Error on total polarization charges = 0.01835 SCF Done: E(RAPF) = -1794.60444405 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11673163D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2849 2420. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 9 was old state 7 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8131 1.1104 -1.5648 6.9689 0.7086 2 -0.3568 0.0223 0.2295 0.1804 0.0204 3 -0.1709 0.3600 -0.8006 0.7997 0.0905 4 -0.0383 -0.4179 0.6770 0.6344 0.0758 5 0.2030 -0.1897 0.3172 0.1778 0.0215 6 -0.1425 0.2940 -0.6848 0.5757 0.0719 7 0.2111 -0.2257 0.3638 0.2279 0.0289 8 0.3916 -0.2360 0.1751 0.2397 0.0310 9 -0.2176 0.1808 0.1319 0.0974 0.0126 10 -0.1751 -0.0306 0.1080 0.0433 0.0057 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2767 -0.1690 0.2382 0.1619 0.7075 2 0.0610 -0.0036 -0.0389 0.0052 0.0206 3 0.0286 -0.0611 0.1360 0.0230 0.0905 4 0.0078 0.0753 -0.1224 0.0207 0.0770 5 -0.0368 0.0344 -0.0577 0.0059 0.0216 6 0.0273 -0.0555 0.1295 0.0206 0.0733 7 -0.0400 0.0426 -0.0692 0.0082 0.0288 8 -0.0759 0.0463 -0.0340 0.0091 0.0311 9 0.0423 -0.0355 -0.0259 0.0037 0.0127 10 0.0342 0.0055 -0.0208 0.0016 0.0055 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6431 4.4945 -3.2895 2 -0.5936 0.4702 -0.9158 3 2.7559 0.9433 -0.1997 4 -2.9616 -0.8055 -0.4045 5 -1.2487 -0.6776 0.4325 6 2.3667 -0.0870 -0.6561 7 -1.5230 -0.9813 0.4351 8 -1.4801 -1.4461 0.6398 9 0.1411 0.9285 -0.4698 10 -0.3286 0.2157 -0.5998 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0653 -4.1587 7.8108 3.1007 4.9871 0.0849 2 -0.1417 0.0573 -0.6844 0.8071 0.9996 -0.7745 3 0.2463 -1.6958 3.6052 0.1533 0.6562 0.9962 4 -0.7445 2.2521 -1.6930 0.4882 0.0202 -1.1616 5 -0.1098 0.8827 -1.7052 -0.3493 -0.7266 -0.1962 6 -0.0029 -1.9861 1.4548 0.6751 0.0200 2.2068 7 -0.1990 1.0046 -2.4059 -0.1866 -0.9867 0.0165 8 -0.3412 1.0871 -0.7222 -0.8439 -1.3736 0.2950 9 0.1102 -1.0444 -0.4903 0.3838 0.6352 -0.9714 10 0.1631 0.1429 -0.7910 0.5282 0.2467 -0.1077 <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 88.8043 144.9070 -150.7361 27.6584 89.68 2 12.7793 -34.4080 11.9886 -3.2134 91.54 3 -49.6541 123.9422 -98.4705 -8.0608 90.75 4 -142.8635 152.4256 -144.2124 -44.8834 94.39 5 -6.0792 15.7878 -18.7450 -3.0121 91.17 6 15.8424 -89.2712 15.2633 -19.3885 92.51 7 -31.5413 32.1483 -41.5263 -13.6398 93.74 8 6.5272 71.9132 7.5055 28.6486 83.43 9 -14.8831 -23.5392 -15.5649 -17.9958 103.41 10 2.3757 15.3850 -9.0154 2.9151 85.18 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 7235.3223 -3529.0915 -3640.1260 22.0349 2 -149.7509 -7.4009 148.5962 -2.8519 3 333.0399 -240.1233 -113.0378 -6.7071 4 -80.2626 -238.0153 193.6314 -41.5489 5 179.2949 -90.9218 -97.0128 -2.8799 6 238.5108 18.0844 -317.7093 -20.3714 7 227.3765 -156.6472 -111.9574 -13.7427 8 409.8508 -241.3448 -79.2241 29.7606 9 21.7157 -118.6844 43.8340 -17.7116 10 -40.6921 4.6738 45.8301 3.2706 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5016 -0.1877 -0.3728 1.0621 0.7081 2 -0.0218 -0.0001 -0.0089 0.0308 0.0205 3 -0.0049 -0.0220 -0.1089 0.1358 0.0905 4 -0.0003 -0.0315 -0.0828 0.1146 0.0764 5 -0.0075 -0.0065 -0.0183 0.0323 0.0215 6 -0.0039 -0.0163 -0.0887 0.1089 0.0726 7 -0.0084 -0.0096 -0.0252 0.0432 0.0288 8 -0.0297 -0.0109 -0.0060 0.0466 0.0311 9 -0.0092 -0.0064 -0.0034 0.0190 0.0127 10 -0.0060 -0.0002 -0.0022 0.0084 0.0056 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1505 eV 298.72 nm f=0.7086 =0.000 113 -> 114 0.69900 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45191635 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6120 eV 268.83 nm f=0.0204 =0.000 109 -> 114 0.30178 112 -> 114 0.44421 113 -> 115 0.38741 113 -> 116 -0.12741 113 -> 117 0.15411 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6185 eV 268.45 nm f=0.0905 =0.000 109 -> 114 -0.24825 112 -> 114 0.53657 113 -> 115 -0.34252 113 -> 117 -0.11305 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8754 eV 254.30 nm f=0.0758 =0.000 109 -> 114 -0.37900 113 -> 115 0.44755 113 -> 116 0.12156 113 -> 117 -0.31604 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9314 eV 251.42 nm f=0.0215 =0.000 111 -> 114 0.69640 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0999 eV 243.11 nm f=0.0719 =0.000 110 -> 118 -0.23195 112 -> 115 0.38877 112 -> 116 0.44130 113 -> 116 -0.21254 113 -> 117 -0.10904 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1730 eV 239.68 nm f=0.0289 =0.000 106 -> 114 -0.21807 110 -> 114 0.63344 112 -> 116 0.11152 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2842 eV 234.63 nm f=0.0310 =0.000 103 -> 114 0.12249 106 -> 114 0.50108 106 -> 115 0.15431 107 -> 114 0.17695 109 -> 114 -0.14138 110 -> 114 0.23193 112 -> 115 0.16385 113 -> 117 0.17348 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2962 eV 234.10 nm f=0.0126 =0.000 106 -> 114 -0.14719 109 -> 114 0.12418 112 -> 115 0.42600 113 -> 116 0.48695 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3520 eV 231.66 nm f=0.0057 =0.000 107 -> 114 0.11220 110 -> 118 -0.12532 111 -> 115 0.14336 112 -> 115 -0.26129 112 -> 116 0.34894 112 -> 117 0.15172 113 -> 116 0.38640 113 -> 117 0.17302 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00045 -24.76041 -24.75243 -19.17720 -14.44972 Alpha occ. eigenvalues -- -14.38346 -14.37899 -14.36358 -14.35300 -10.30222 Alpha occ. eigenvalues -- -10.29817 -10.29573 -10.29094 -10.26952 -10.26283 Alpha occ. eigenvalues -- -10.25716 -10.25515 -10.25429 -10.25005 -10.24886 Alpha occ. eigenvalues -- -10.24502 -10.23992 -10.23969 -10.23411 -10.23353 Alpha occ. eigenvalues -- -10.22758 -10.22722 -10.22561 -10.22439 -10.22256 Alpha occ. eigenvalues -- -10.19813 -8.03360 -5.97937 -5.97574 -5.97331 Alpha occ. eigenvalues -- -1.26995 -1.26406 -1.11458 -1.07047 -1.01371 Alpha occ. eigenvalues -- -0.94249 -0.93620 -0.90908 -0.90789 -0.87346 Alpha occ. eigenvalues -- -0.85389 -0.83989 -0.82818 -0.80456 -0.79312 Alpha occ. eigenvalues -- -0.78484 -0.76720 -0.75729 -0.69989 -0.68631 Alpha occ. eigenvalues -- -0.66990 -0.66037 -0.65247 -0.65054 -0.63209 Alpha occ. eigenvalues -- -0.61868 -0.61567 -0.58686 -0.58403 -0.57099 Alpha occ. eigenvalues -- -0.56408 -0.56025 -0.54591 -0.54015 -0.52278 Alpha occ. eigenvalues -- -0.51325 -0.50640 -0.50187 -0.49477 -0.49298 Alpha occ. eigenvalues -- -0.48319 -0.47978 -0.46942 -0.46626 -0.46445 Alpha occ. eigenvalues -- -0.45576 -0.45393 -0.45292 -0.44756 -0.44357 Alpha occ. eigenvalues -- -0.43636 -0.42808 -0.42451 -0.41985 -0.40980 Alpha occ. eigenvalues -- -0.40398 -0.39871 -0.39795 -0.38996 -0.38633 Alpha occ. eigenvalues -- -0.38179 -0.38053 -0.37397 -0.36829 -0.36148 Alpha occ. eigenvalues -- -0.35627 -0.35401 -0.32171 -0.32005 -0.31006 Alpha occ. eigenvalues -- -0.30694 -0.30543 -0.30301 -0.29164 -0.28604 Alpha occ. eigenvalues -- -0.27856 -0.26432 -0.25109 Alpha virt. eigenvalues -- -0.07968 -0.04937 -0.03833 -0.03169 -0.01944 Alpha virt. eigenvalues -- -0.00992 -0.00821 -0.00150 0.00702 0.01067 Alpha virt. eigenvalues -- 0.01181 0.01428 0.01702 0.01712 0.02138 Alpha virt. eigenvalues -- 0.02844 0.03044 0.03138 0.03361 0.03397 Alpha virt. eigenvalues -- 0.03627 0.04155 0.04772 0.04969 0.05210 Alpha virt. eigenvalues -- 0.05759 0.05835 0.06109 0.06247 0.06865 Alpha virt. eigenvalues -- 0.06939 0.07201 0.07693 0.07907 0.08085 Alpha virt. eigenvalues -- 0.08439 0.08662 0.08826 0.09075 0.09443 Alpha virt. eigenvalues -- 0.09638 0.09883 0.10475 0.10528 0.10631 Alpha virt. eigenvalues -- 0.10945 0.11106 0.11294 0.11485 0.11641 Alpha virt. eigenvalues -- 0.11848 0.12233 0.12350 0.12657 0.12807 Alpha virt. eigenvalues -- 0.12876 0.13076 0.13238 0.13358 0.13456 Alpha virt. eigenvalues -- 0.13601 0.13866 0.13989 0.14052 0.14249 Alpha virt. eigenvalues -- 0.14576 0.14825 0.14897 0.15131 0.15490 Alpha virt. eigenvalues -- 0.15612 0.15710 0.16091 0.16169 0.16371 Alpha virt. eigenvalues -- 0.16569 0.16762 0.16933 0.17190 0.17487 Alpha virt. eigenvalues -- 0.17765 0.17853 0.17935 0.18244 0.18552 Alpha virt. eigenvalues -- 0.18806 0.19137 0.19215 0.19371 0.19539 Alpha virt. eigenvalues -- 0.19680 0.19979 0.20249 0.20593 0.20887 Alpha virt. eigenvalues -- 0.21130 0.21186 0.21431 0.21681 0.21810 Alpha virt. eigenvalues -- 0.22350 0.22364 0.22734 0.22931 0.23177 Alpha virt. eigenvalues -- 0.23501 0.23578 0.23852 0.24117 0.24270 Alpha virt. eigenvalues -- 0.24736 0.24958 0.25067 0.25250 0.25446 Alpha virt. eigenvalues -- 0.25483 0.25671 0.25928 0.25991 0.26543 Alpha virt. eigenvalues -- 0.26675 0.26726 0.26825 0.27189 0.27282 Alpha virt. eigenvalues -- 0.27528 0.27678 0.27899 0.28081 0.28280 Alpha virt. eigenvalues -- 0.28431 0.28541 0.28719 0.29033 0.29270 Alpha virt. eigenvalues -- 0.29471 0.29756 0.29900 0.30044 0.30289 Alpha virt. eigenvalues -- 0.30716 0.30858 0.30959 0.31467 0.31648 Alpha virt. eigenvalues -- 0.31778 0.32075 0.32165 0.32591 0.32933 Alpha virt. eigenvalues -- 0.33356 0.33817 0.33982 0.34097 0.34231 Alpha virt. eigenvalues -- 0.34510 0.34910 0.35057 0.35370 0.35672 Alpha virt. eigenvalues -- 0.36181 0.36213 0.36617 0.36814 0.37370 Alpha virt. eigenvalues -- 0.37548 0.38227 0.38516 0.38591 0.38902 Alpha virt. eigenvalues -- 0.39203 0.39314 0.39785 0.40150 0.40649 Alpha virt. eigenvalues -- 0.40811 0.41105 0.41442 0.41718 0.41893 Alpha virt. eigenvalues -- 0.41942 0.42147 0.42560 0.42933 0.43233 Alpha virt. eigenvalues -- 0.43864 0.43938 0.44397 0.44716 0.45161 Alpha virt. eigenvalues -- 0.45494 0.45564 0.45779 0.46393 0.46694 Alpha virt. eigenvalues -- 0.47008 0.47373 0.47474 0.47681 0.48121 Alpha virt. eigenvalues -- 0.48335 0.48505 0.48896 0.49362 0.49695 Alpha virt. eigenvalues -- 0.50005 0.50131 0.50356 0.51045 0.51422 Alpha virt. eigenvalues -- 0.51591 0.51918 0.52096 0.52311 0.52853 Alpha virt. eigenvalues -- 0.53479 0.53897 0.54008 0.54538 0.55080 Alpha virt. eigenvalues -- 0.55418 0.55546 0.55995 0.56223 0.56598 Alpha virt. eigenvalues -- 0.56707 0.56908 0.57916 0.58306 0.58417 Alpha virt. eigenvalues -- 0.58860 0.59593 0.59699 0.59891 0.60300 Alpha virt. eigenvalues -- 0.60359 0.60692 0.60991 0.61519 0.62097 Alpha virt. eigenvalues -- 0.62255 0.62387 0.62686 0.63176 0.63700 Alpha virt. eigenvalues -- 0.63796 0.63996 0.64532 0.65014 0.65226 Alpha virt. eigenvalues -- 0.65547 0.65917 0.66072 0.66480 0.66781 Alpha virt. eigenvalues -- 0.67311 0.67491 0.67808 0.67893 0.68292 Alpha virt. eigenvalues -- 0.68568 0.69030 0.69347 0.69679 0.69776 Alpha virt. eigenvalues -- 0.70114 0.70776 0.71149 0.71260 0.72087 Alpha virt. eigenvalues -- 0.72349 0.72674 0.73017 0.73286 0.73887 Alpha virt. eigenvalues -- 0.73956 0.74242 0.74343 0.74581 0.74846 Alpha virt. eigenvalues -- 0.75180 0.75523 0.75773 0.76449 0.76667 Alpha virt. eigenvalues -- 0.76960 0.77128 0.77475 0.78025 0.78190 Alpha virt. eigenvalues -- 0.78305 0.78675 0.79008 0.79291 0.79675 Alpha virt. eigenvalues -- 0.79879 0.80372 0.81025 0.81088 0.81609 Alpha virt. eigenvalues -- 0.81849 0.82055 0.82396 0.82638 0.82927 Alpha virt. eigenvalues -- 0.83346 0.83591 0.83887 0.84300 0.84505 Alpha virt. eigenvalues -- 0.85101 0.85455 0.85857 0.86080 0.86924 Alpha virt. eigenvalues -- 0.87017 0.87408 0.87951 0.87989 0.88449 Alpha virt. eigenvalues -- 0.88841 0.89063 0.89186 0.89405 0.89963 Alpha virt. eigenvalues -- 0.90147 0.90326 0.90658 0.90911 0.91284 Alpha virt. eigenvalues -- 0.91399 0.91834 0.92473 0.92871 0.93144 Alpha virt. eigenvalues -- 0.93364 0.93687 0.93860 0.94696 0.94900 Alpha virt. eigenvalues -- 0.95134 0.95365 0.95594 0.96251 0.96478 Alpha virt. eigenvalues -- 0.96725 0.97040 0.97748 0.97957 0.98209 Alpha virt. eigenvalues -- 0.98807 0.99346 0.99579 0.99866 1.00289 Alpha virt. eigenvalues -- 1.00353 1.00617 1.01042 1.01800 1.02437 Alpha virt. eigenvalues -- 1.02836 1.03081 1.03207 1.03841 1.04182 Alpha virt. eigenvalues -- 1.04713 1.05114 1.05558 1.05829 1.06099 Alpha virt. eigenvalues -- 1.06455 1.07284 1.07605 1.08055 1.08465 Alpha virt. eigenvalues -- 1.08939 1.09732 1.10040 1.10281 1.10855 Alpha virt. eigenvalues -- 1.10936 1.11652 1.11866 1.12371 1.12590 Alpha virt. eigenvalues -- 1.13566 1.14328 1.15307 1.15634 1.16054 Alpha virt. eigenvalues -- 1.16471 1.17265 1.17506 1.18062 1.18568 Alpha virt. eigenvalues -- 1.18818 1.19087 1.20017 1.20276 1.20887 Alpha virt. eigenvalues -- 1.21190 1.21366 1.22553 1.22978 1.23270 Alpha virt. eigenvalues -- 1.23628 1.24452 1.24770 1.25556 1.25653 Alpha virt. eigenvalues -- 1.26464 1.26966 1.27324 1.27663 1.28364 Alpha virt. eigenvalues -- 1.29534 1.30000 1.30184 1.30931 1.31139 Alpha virt. eigenvalues -- 1.32168 1.32862 1.33576 1.34053 1.34093 Alpha virt. eigenvalues -- 1.34758 1.35323 1.35635 1.36484 1.36987 Alpha virt. eigenvalues -- 1.37138 1.38851 1.39055 1.39414 1.39966 Alpha virt. eigenvalues -- 1.40483 1.41480 1.41703 1.42325 1.42477 Alpha virt. eigenvalues -- 1.43314 1.43714 1.43980 1.44269 1.44756 Alpha virt. eigenvalues -- 1.45648 1.45666 1.45916 1.46741 1.47491 Alpha virt. eigenvalues -- 1.48040 1.48325 1.49442 1.49540 1.50514 Alpha virt. eigenvalues -- 1.50695 1.51842 1.52039 1.52531 1.52787 Alpha virt. eigenvalues -- 1.53439 1.53521 1.54550 1.56274 1.56678 Alpha virt. eigenvalues -- 1.57395 1.57674 1.57986 1.58370 1.59457 Alpha virt. eigenvalues -- 1.60527 1.60966 1.61540 1.62435 1.63981 Alpha virt. eigenvalues -- 1.64667 1.65141 1.66941 1.67428 1.67615 Alpha virt. eigenvalues -- 1.68351 1.68781 1.69349 1.71213 1.71451 Alpha virt. eigenvalues -- 1.71684 1.72822 1.73056 1.73831 1.74289 Alpha virt. eigenvalues -- 1.76061 1.77133 1.77606 1.77908 1.79572 Alpha virt. eigenvalues -- 1.79867 1.80058 1.80633 1.81760 1.82354 Alpha virt. eigenvalues -- 1.83752 1.84555 1.85203 1.86325 1.86994 Alpha virt. eigenvalues -- 1.87487 1.88140 1.88830 1.89220 1.90361 Alpha virt. eigenvalues -- 1.90461 1.91278 1.92994 1.94479 1.95870 Alpha virt. eigenvalues -- 1.96635 1.96976 1.98621 1.99605 1.99909 Alpha virt. eigenvalues -- 2.00146 2.01309 2.02040 2.02600 2.04066 Alpha virt. eigenvalues -- 2.04815 2.05013 2.06301 2.06618 2.07314 Alpha virt. eigenvalues -- 2.08359 2.08847 2.09687 2.10093 2.10929 Alpha virt. eigenvalues -- 2.11738 2.12922 2.14434 2.15501 2.17019 Alpha virt. eigenvalues -- 2.17178 2.18118 2.18851 2.19308 2.20239 Alpha virt. eigenvalues -- 2.21943 2.23787 2.25369 2.26044 2.27223 Alpha virt. eigenvalues -- 2.27872 2.29636 2.30843 2.30897 2.31623 Alpha virt. eigenvalues -- 2.33259 2.34610 2.36095 2.36982 2.37522 Alpha virt. eigenvalues -- 2.38427 2.39252 2.40286 2.41639 2.42049 Alpha virt. eigenvalues -- 2.43131 2.45371 2.45864 2.46338 2.47771 Alpha virt. eigenvalues -- 2.48296 2.49727 2.50577 2.51434 2.53188 Alpha virt. eigenvalues -- 2.53651 2.54498 2.54967 2.56014 2.56353 Alpha virt. eigenvalues -- 2.57930 2.59273 2.61034 2.61749 2.62540 Alpha virt. eigenvalues -- 2.64269 2.65372 2.67070 2.67972 2.68323 Alpha virt. eigenvalues -- 2.69430 2.70773 2.71782 2.74712 2.76070 Alpha virt. eigenvalues -- 2.77587 2.79423 2.80373 2.83274 2.84275 Alpha virt. eigenvalues -- 2.84321 2.85955 2.89230 2.89447 2.89976 Alpha virt. eigenvalues -- 2.90186 2.90544 2.91525 2.92026 2.92772 Alpha virt. eigenvalues -- 2.93696 2.94525 2.94913 2.96147 2.96716 Alpha virt. eigenvalues -- 2.97097 2.97509 2.98375 2.99017 2.99265 Alpha virt. eigenvalues -- 3.02312 3.02584 3.04391 3.04600 3.05438 Alpha virt. eigenvalues -- 3.08127 3.08509 3.09663 3.10592 3.11391 Alpha virt. eigenvalues -- 3.12247 3.13561 3.14408 3.14754 3.15784 Alpha virt. eigenvalues -- 3.16041 3.16932 3.17897 3.19203 3.19444 Alpha virt. eigenvalues -- 3.19786 3.20618 3.22391 3.23507 3.24184 Alpha virt. eigenvalues -- 3.25028 3.26613 3.27531 3.28246 3.28901 Alpha virt. eigenvalues -- 3.30058 3.30499 3.30698 3.32027 3.32258 Alpha virt. eigenvalues -- 3.33672 3.33882 3.34511 3.35655 3.36546 Alpha virt. eigenvalues -- 3.36735 3.37382 3.37955 3.38883 3.40359 Alpha virt. eigenvalues -- 3.40480 3.40908 3.41393 3.42006 3.42247 Alpha virt. eigenvalues -- 3.43139 3.43388 3.44502 3.45090 3.45418 Alpha virt. eigenvalues -- 3.45837 3.46575 3.46919 3.47762 3.48538 Alpha virt. eigenvalues -- 3.48684 3.49063 3.49844 3.50143 3.50747 Alpha virt. eigenvalues -- 3.51476 3.52658 3.53368 3.53876 3.54869 Alpha virt. eigenvalues -- 3.55084 3.55935 3.56592 3.57372 3.58224 Alpha virt. eigenvalues -- 3.58983 3.59107 3.59516 3.60244 3.60711 Alpha virt. eigenvalues -- 3.60988 3.61340 3.62228 3.62545 3.62881 Alpha virt. eigenvalues -- 3.64183 3.64398 3.65034 3.65417 3.66396 Alpha virt. eigenvalues -- 3.66434 3.66839 3.67495 3.68282 3.68502 Alpha virt. eigenvalues -- 3.69547 3.70113 3.70153 3.70697 3.71578 Alpha virt. eigenvalues -- 3.72719 3.72790 3.72931 3.73513 3.75004 Alpha virt. eigenvalues -- 3.75092 3.76550 3.77637 3.78157 3.78627 Alpha virt. eigenvalues -- 3.78949 3.79395 3.80197 3.81116 3.81824 Alpha virt. eigenvalues -- 3.82793 3.83877 3.84902 3.85134 3.86026 Alpha virt. eigenvalues -- 3.86811 3.88181 3.88624 3.89085 3.89522 Alpha virt. eigenvalues -- 3.90579 3.90936 3.92386 3.93108 3.93924 Alpha virt. eigenvalues -- 3.94293 3.95922 3.98162 3.99090 3.99164 Alpha virt. eigenvalues -- 4.02156 4.02272 4.02711 4.03472 4.04956 Alpha virt. eigenvalues -- 4.06181 4.06916 4.08074 4.08309 4.08889 Alpha virt. eigenvalues -- 4.09077 4.09655 4.10628 4.12014 4.13255 Alpha virt. eigenvalues -- 4.14239 4.14450 4.17020 4.17624 4.18114 Alpha virt. eigenvalues -- 4.19716 4.21344 4.21430 4.22951 4.24599 Alpha virt. eigenvalues -- 4.26576 4.26893 4.31095 4.33232 4.34482 Alpha virt. eigenvalues -- 4.37851 4.41260 4.43383 4.45134 4.52237 Alpha virt. eigenvalues -- 4.52680 4.53653 4.55817 4.58248 4.60629 Alpha virt. eigenvalues -- 4.66370 4.69472 4.70563 4.77391 4.80892 Alpha virt. eigenvalues -- 4.82438 4.83130 4.83399 4.86092 4.88056 Alpha virt. eigenvalues -- 4.90976 4.97274 5.00424 5.02938 5.04688 Alpha virt. eigenvalues -- 5.06655 5.08262 5.09370 5.11360 5.12506 Alpha virt. eigenvalues -- 5.12814 5.14431 5.16324 5.18676 5.19757 Alpha virt. eigenvalues -- 5.22766 5.24055 5.27873 5.29864 5.30763 Alpha virt. eigenvalues -- 5.34299 5.36912 5.39017 5.42773 5.48482 Alpha virt. eigenvalues -- 5.54285 5.56027 5.62337 5.64821 5.72306 Alpha virt. eigenvalues -- 5.76307 5.81777 5.97206 5.99495 6.39367 Alpha virt. eigenvalues -- 6.46873 6.54190 6.65751 6.81123 6.87710 Alpha virt. eigenvalues -- 7.01953 7.14945 7.19055 7.30664 7.54223 Alpha virt. eigenvalues -- 8.20101 8.27709 8.28420 8.29141 8.31464 Alpha virt. eigenvalues -- 8.31989 8.36909 8.37492 8.38129 8.39485 Alpha virt. eigenvalues -- 8.42038 8.43145 8.44235 8.45117 8.45491 Alpha virt. eigenvalues -- 8.48610 8.51148 8.51380 8.52222 8.53128 Alpha virt. eigenvalues -- 8.54039 8.54779 8.55703 8.57122 8.57348 Alpha virt. eigenvalues -- 8.58719 8.59931 8.60724 8.61856 8.64266 Alpha virt. eigenvalues -- 8.68128 8.68854 8.69461 8.71309 8.71762 Alpha virt. eigenvalues -- 8.73052 8.73283 8.76497 8.77829 8.78630 Alpha virt. eigenvalues -- 8.79292 8.80621 8.81427 8.83594 8.86348 Alpha virt. eigenvalues -- 8.86841 8.88520 8.90147 8.92446 8.93186 Alpha virt. eigenvalues -- 8.97173 9.00063 9.10073 9.17130 9.21323 Alpha virt. eigenvalues -- 9.23517 9.27386 9.30404 9.52859 9.60694 Alpha virt. eigenvalues -- 9.78003 9.82741 17.40814 17.80075 17.91543 Alpha virt. eigenvalues -- 23.78188 23.80981 23.94111 23.98852 24.05932 Alpha virt. eigenvalues -- 24.07975 24.09854 24.10514 24.11372 24.13421 Alpha virt. eigenvalues -- 24.14326 24.15143 24.16386 24.18296 24.21855 Alpha virt. eigenvalues -- 24.23932 24.25564 24.26733 24.27883 24.32354 Alpha virt. eigenvalues -- 24.32762 24.36448 35.69585 35.71117 35.81411 Alpha virt. eigenvalues -- 35.83333 35.95305 50.27390 66.97245 67.01303 Alpha virt. eigenvalues -- 189.54965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.303162 -0.007060 0.000012 0.017245 -0.017163 -0.004663 2 F -0.007060 9.248250 0.000181 -0.004218 -0.001651 -0.001843 3 F 0.000012 0.000181 9.341602 0.002966 0.000665 0.000108 4 O 0.017245 -0.004218 0.002966 8.482329 0.053044 -0.025657 5 N -0.017163 -0.001651 0.000665 0.053044 6.864708 -0.338593 6 N -0.004663 -0.001843 0.000108 -0.025657 -0.338593 7.590393 7 N 0.000059 -0.000113 0.000869 -0.005218 0.075377 -0.034999 8 N -0.209703 0.000117 -0.000029 0.032310 -0.011532 0.008050 9 N 0.000058 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006325 -0.002410 0.001004 0.017966 0.024567 0.231939 11 C -0.008967 -0.009911 -0.011220 -0.027313 0.255646 -0.146640 12 C 0.239195 -0.079113 -0.001085 -0.065774 -0.596523 -0.101999 13 C 0.157743 -0.122393 -0.036943 0.119808 -0.102898 -0.005596 14 C 0.213764 -0.031356 0.003625 -0.083823 0.003184 -0.031632 15 C -0.168011 -0.027755 -0.004291 0.117295 -0.003870 -0.000337 16 C -1.862303 0.029846 0.000172 0.023191 0.014676 0.000706 17 C -3.655269 -0.001903 -0.000004 -0.065259 0.001247 0.022477 18 C 3.107408 0.004966 0.000011 -0.028892 0.009646 -0.017832 19 C -0.017723 -0.000000 -0.000000 -0.000244 -0.000239 0.000262 20 C 0.314276 -0.000041 -0.000002 0.012047 0.001120 -0.001894 21 C -0.247162 -0.000021 -0.000000 0.000485 -0.000059 0.001512 22 C -0.037220 -0.000002 -0.000000 0.002924 -0.000320 0.000111 23 C -0.040439 -0.000001 0.000000 0.001267 -0.000928 0.000784 24 C -0.064509 -0.000004 0.000002 -0.007154 0.001359 -0.000491 25 C 0.358310 0.000061 -0.000002 0.026762 -0.000778 -0.006264 26 C -0.033288 0.028545 -0.059835 -0.058247 0.069408 0.097285 27 C 0.053942 0.024213 -0.029483 -0.043081 0.195040 0.060962 28 C 0.022347 -0.000673 0.268144 0.074655 0.057032 -0.003899 29 C -0.006041 0.084536 -0.175933 0.030005 0.035762 0.013200 30 C -0.029241 0.023287 0.027661 -0.015324 0.038614 -0.012491 31 C -0.115306 0.154877 0.022167 -0.058221 0.107217 -0.003251 32 H 0.000474 -0.000058 -0.000023 0.001436 0.018653 -0.046394 33 H -0.000204 0.003347 -0.001087 -0.001510 -0.079512 0.006579 34 H 0.003976 -0.002018 0.000687 0.026974 -0.092535 0.118886 35 H -0.163020 0.021325 0.000177 -0.013824 -0.000574 -0.008900 36 H -0.205401 -0.000036 -0.000000 -0.000220 -0.000899 0.000659 37 H 0.016301 0.000003 0.000000 -0.000222 0.000283 -0.000202 38 H 0.000393 -0.000000 0.000000 0.000031 0.000004 0.000009 39 H 0.000163 0.000000 -0.000000 -0.000293 -0.000087 0.000400 40 H 0.001089 0.000045 -0.000011 0.001370 0.004535 -0.009093 41 H -0.000214 -0.001563 -0.025958 -0.001611 0.015309 -0.016840 42 H 0.000026 -0.001575 -0.015111 -0.000488 0.000131 -0.000163 43 H 0.001041 -0.025547 -0.001612 0.000146 -0.001713 0.000295 44 H -0.001979 0.002428 -0.000147 0.003942 0.027727 -0.021259 45 H -0.101923 -0.003757 0.000047 0.004393 -0.096871 0.049693 46 H -0.005139 -0.001376 0.000886 -0.012945 -0.002446 0.001839 47 H -0.010752 0.000491 -0.000247 -0.000077 -0.000264 0.000518 48 H 0.001154 0.002998 -0.001559 0.005148 0.001237 -0.001972 7 8 9 10 11 12 1 S 0.000059 -0.209703 0.000058 0.006325 -0.008967 0.239195 2 F -0.000113 0.000117 0.000000 -0.002410 -0.009911 -0.079113 3 F 0.000869 -0.000029 0.000000 0.001004 -0.011220 -0.001085 4 O -0.005218 0.032310 0.000000 0.017966 -0.027313 -0.065774 5 N 0.075377 -0.011532 0.000000 0.024567 0.255646 -0.596523 6 N -0.034999 0.008050 -0.000000 0.231939 -0.146640 -0.101999 7 N 7.023279 -0.000390 0.000000 0.281479 0.063735 0.073651 8 N -0.000390 7.117973 0.000037 0.002373 0.002157 0.179067 9 N 0.000000 0.000037 7.042028 0.000000 -0.000000 -0.000002 10 C 0.281479 0.002373 0.000000 5.078558 -0.283241 -0.097069 11 C 0.063735 0.002157 -0.000000 -0.283241 6.432368 -1.234080 12 C 0.073651 0.179067 -0.000002 -0.097069 -1.234080 14.244772 13 C 0.007148 0.012447 -0.000007 -0.014233 0.295197 -2.488227 14 C 0.011566 -0.307224 0.000025 -0.030465 -0.059412 0.756714 15 C 0.001349 0.137245 -0.000000 0.002495 -0.023588 -0.194813 16 C 0.004528 0.388138 -0.000180 -0.019192 0.018967 0.095419 17 C -0.000502 0.102846 -0.000168 -0.005485 0.007632 -0.104072 18 C 0.000940 -0.280670 -0.004279 0.002800 -0.014758 -0.140599 19 C -0.000003 -0.002101 -0.363392 -0.000192 0.000073 0.001059 20 C 0.000103 -0.221021 0.032816 -0.000961 -0.000008 0.009868 21 C -0.000078 -0.102709 0.002178 -0.000823 0.000495 -0.005904 22 C -0.000014 -0.030051 -0.055312 -0.000204 0.000265 0.005043 23 C 0.000001 0.018847 0.696881 -0.000121 -0.000096 0.006308 24 C -0.000010 0.045404 -0.031534 -0.000555 0.001222 -0.005848 25 C -0.000045 0.122977 0.004690 0.003558 -0.000690 0.035963 26 C -0.014924 0.039372 -0.000003 0.052962 0.225565 -1.929345 27 C -0.010377 -0.023175 0.000000 0.039538 0.017042 -1.536078 28 C 0.017439 -0.002790 0.000000 0.019400 -0.156385 0.274999 29 C -0.008037 0.000664 -0.000000 0.001436 0.068161 -0.311419 30 C 0.002322 -0.006062 0.000000 -0.004219 -0.002052 -0.548719 31 C -0.005399 0.003826 -0.000000 -0.004147 0.015381 -0.864170 32 H -0.024618 0.000234 0.000000 0.414148 -0.036496 0.054364 33 H -0.009923 -0.000024 0.000000 -0.031991 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-0.005139 -0.010752 0.001154 2 F -0.025547 0.002428 -0.003757 -0.001376 0.000491 0.002998 3 F -0.001612 -0.000147 0.000047 0.000886 -0.000247 -0.001559 4 O 0.000146 0.003942 0.004393 -0.012945 -0.000077 0.005148 5 N -0.001713 0.027727 -0.096871 -0.002446 -0.000264 0.001237 6 N 0.000295 -0.021259 0.049693 0.001839 0.000518 -0.001972 7 N 0.000192 -0.006062 0.006077 -0.000070 0.000066 0.000247 8 N -0.000161 0.017580 -0.044047 -0.016713 0.012789 0.009173 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000217 0.005613 -0.035374 -0.001557 0.000299 0.001097 11 C 0.000835 0.038916 0.017453 0.005726 -0.001053 -0.009515 12 C 0.004565 0.436398 0.200246 -0.021077 -0.033279 0.021279 13 C 0.009154 -0.166928 -0.093837 -0.020867 -0.008182 0.010437 14 C -0.002331 0.022645 0.101695 0.018845 -0.107969 -0.162725 15 C 0.003691 0.009491 -0.084171 0.301526 0.556954 0.519595 16 C -0.003179 -0.013042 0.269052 0.047989 -0.000391 -0.100124 17 C -0.000053 -0.007171 0.076533 -0.007278 0.018906 -0.010193 18 C -0.000556 0.003960 -0.117540 -0.015067 -0.046514 0.004354 19 C 0.000000 0.000068 0.001776 0.000067 -0.000011 -0.000010 20 C -0.000020 -0.001112 0.005896 -0.001710 -0.004053 0.002841 21 C -0.000014 -0.000629 0.001099 0.002572 -0.002499 0.000188 22 C -0.000001 -0.000081 -0.000702 0.000748 -0.000288 0.000077 23 C 0.000001 -0.000026 0.005072 0.001158 -0.000250 -0.000148 24 C 0.000006 0.000379 0.005864 -0.000127 0.001959 -0.001661 25 C 0.000027 0.000292 -0.015009 0.006799 0.001523 -0.002464 26 C -0.002284 0.006103 -0.093104 0.040991 0.023013 0.012038 27 C 0.009431 -0.019904 0.014985 0.012495 -0.002071 0.030451 28 C -0.007922 -0.004605 0.005425 -0.009495 -0.009466 -0.004569 29 C -0.105770 0.007852 -0.001400 -0.001561 0.003010 0.011064 30 C 0.385832 0.038024 -0.013735 0.002341 0.004261 0.014434 31 C -0.017868 0.026916 -0.035619 -0.004147 0.018012 0.055038 32 H -0.000043 0.002180 -0.005741 -0.000143 0.000016 0.000039 33 H -0.000325 -0.024283 0.019951 0.000251 -0.000279 -0.000561 34 H 0.000129 -0.009749 0.038027 0.013976 -0.000823 -0.006040 35 H -0.006108 -0.027313 0.026817 0.008424 -0.034289 -0.016952 36 H -0.000003 -0.000869 -0.000976 -0.000678 0.001347 -0.000443 37 H 0.000000 0.000229 0.000331 0.000399 -0.000398 0.000016 38 H 0.000000 -0.000009 -0.000145 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000006 0.000012 0.000296 -0.000047 -0.000024 40 H 0.000003 0.001047 -0.005544 -0.008393 0.002295 0.001220 41 H 0.001279 0.001452 -0.007690 -0.003189 0.000016 0.000032 42 H 0.000410 -0.000038 -0.000284 -0.000142 0.000091 -0.000700 43 H 0.689261 -0.003017 0.000826 0.000328 0.000218 -0.001873 44 H -0.003017 0.765565 -0.127615 -0.003892 0.001728 0.003947 45 H 0.000826 -0.127615 0.885729 0.010044 -0.005119 -0.007627 46 H 0.000328 -0.003892 0.010044 0.681133 -0.028713 -0.051272 47 H 0.000218 0.001728 -0.005119 -0.028713 0.620040 -0.005486 48 H -0.001873 0.003947 -0.007627 -0.051272 -0.005486 0.648402 Mulliken charges: 1 1 S -0.805762 2 F -0.303115 3 F -0.306402 4 O -0.538123 5 N 0.473265 6 N -0.363765 7 N -0.450539 8 N -0.024655 9 N -0.314074 10 C 0.349376 11 C 0.215032 12 C -0.512929 13 C 0.023258 14 C -0.070413 15 C -0.459253 16 C 1.217965 17 C 0.716074 18 C -0.341613 19 C -0.834699 20 C 0.824012 21 C -0.205563 22 C -0.353869 23 C 1.217652 24 C -0.526633 25 C 0.022997 26 C 0.542807 27 C -0.304088 28 C -0.072383 29 C 0.156123 30 C -0.364198 31 C 0.200401 32 H -0.010217 33 H 0.012527 34 H 0.556317 35 H 0.087605 36 H 0.013586 37 H 0.010673 38 H 0.051377 39 H 0.065321 40 H -0.039412 41 H 0.010236 42 H 0.072559 43 H 0.072947 44 H 0.015256 45 H 0.150789 46 H 0.059208 47 H 0.034932 48 H 0.029412 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.805762 2 F -0.303115 3 F -0.306402 4 O 0.018194 5 N 0.473265 6 N -0.363765 7 N -0.450539 8 N -0.024655 9 N -0.314074 10 C 0.339159 11 C 0.227559 12 C -0.346883 13 C 0.023258 14 C 0.017192 15 C -0.335701 16 C 1.217965 17 C 0.729660 18 C -0.341613 19 C -0.834699 20 C 0.824012 21 C -0.194891 22 C -0.302492 23 C 1.217652 24 C -0.461312 25 C -0.016415 26 C 0.542807 27 C -0.293852 28 C -0.072383 29 C 0.228682 30 C -0.291251 31 C 0.200401 Electronic spatial extent (au): = 99955.9008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6803 Y= 0.8092 Z= -3.1700 Tot= 12.1299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.0153 YY= -196.4346 ZZ= -235.9254 XY= -95.0959 XZ= -88.0572 YZ= -5.4719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7765 YY= 15.3572 ZZ= -24.1336 XY= -95.0959 XZ= -88.0572 YZ= -5.4719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.0848 YYY= -5145.2984 ZZZ= -3955.7838 XYY= -987.2645 XXY= -1692.0492 XXZ= -1220.7871 XZZ= -988.9252 YZZ= -1561.6370 YYZ= -1201.4703 XYZ= -546.8741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4151.4842 YYYY= -94668.9182 ZZZZ= -59700.3802 XXXY= -2253.8120 XXXZ= -2875.9578 YYYX= -11590.7979 YYYZ= -27351.0610 ZZZX= -12354.3128 ZZZY= -24071.8630 XXYY= -16280.6404 XXZZ= -10993.1962 YYZZ= -21751.0037 XXYZ= -8474.2553 YYXZ= -4869.9663 ZZXY= -5322.5225 N-N= 3.119235113305D+03 E-N=-1.044527424690D+04 KE= 1.788395915579D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\23-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,0,-2. 965008,7.977803,6.696179\F,0,-2.000554,10.814039,2.790447\F,0,2.384588 ,9.355869,-0.047433\O,0,1.084284,8.430106,4.473323\N,0,1.112238,11.209 729,5.093614\N,0,2.117115,10.937273,5.953585\N,0,2.694606,12.634664,4. 573015\N,0,-0.488045,7.380432,6.4917\N,0,3.764727,4.202475,11.976114\C ,0,3.038861,11.816492,5.600994\C,0,1.474423,12.219242,4.280175\C,0,-0. 110565,10.4387,5.111384\C,0,-0.053999,9.196426,4.179094\C,0,-1.351654, 8.342119,4.377333\C,0,-1.365911,7.116381,3.454369\C,0,-1.473553,7.8941 72,5.808173\C,0,-2.183213,7.277916,8.052646\C,0,-0.863216,7.031635,7.7 71603\C,0,2.98087,4.68491,11.265099\C,0,0.12451,6.436285,8.682369\C,0, -0.109851,6.366547,10.063972\C,0,0.820453,5.791089,10.913778\C,0,2.016 713,5.277025,10.391877\C,0,2.266437,5.348611,9.014414\C,0,1.326453,5.9 23454,8.173225\C,0,0.067772,9.647529,2.727445\C,0,1.184454,9.28998,1.9 69984\C,0,1.29701,9.716445,0.655298\C,0,0.330565,10.498858,0.042114\C, 0,-0.78811,10.862856,0.785097\C,0,-0.898399,10.436321,2.098822\H,0,3.9 91823,11.87238,6.110064\H,0,0.826383,12.616671,3.511536\H,0,0.907644,7 .989445,5.327672\H,0,-2.211413,8.975233,4.14137\H,0,-2.733407,7.070018 ,8.959111\H,0,-1.019851,6.780925,10.485375\H,0,0.631553,5.744489,11.98 0848\H,0,3.191781,4.951559,8.610892\H,0,1.515276,5.972387,7.106725\H,0 ,1.959303,8.679496,2.416376\H,0,0.452553,10.813418,-0.988216\H,0,-1.57 6566,11.472914,0.358253\H,0,-0.940307,11.089426,4.830623\H,0,-0.256492 ,10.114575,6.143208\H,0,-0.48393,6.497378,3.634076\H,0,-2.259257,6.513 445,3.636411\H,0,-1.368452,7.423872,2.405821\\Version=ES64L-G16RevA.03 \HF=-1794.6044441\RMSD=1.872e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 1 days 7 hours 16 minutes 23.9 seconds. Elapsed time: 0 days 7 hours 49 minutes 46.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 04:56:36 2024.