Gaussian 09 GINC-COMET-05-48 ABELLING Title Card Required ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) FOpt # opt freq b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj g09 /opt/gaussian/09.D.01/g09/l1.exe "/scratch/abelling/24312319/Gau-19617.inp" -scrdir="/scratch/abelling/24312319/" -10.19697 -10.19503 -10.18898 -10.18872 -10.18240 -10.18213 -10.18161 -10.18054 -10.18052 -10.17968 -10.17880 -10.17869 -10.17756 -10.17644 -10.17637 -10.17588 -10.17479 -10.17178 -10.17164 -10.17071 -0.86570 -0.84056 -0.80386 -0.79055 -0.76820 -0.74860 -0.74502 -0.71322 -0.68657 -0.67715 -0.67592 -0.67110 -0.63911 -0.61432 -0.59087 -0.58242 -0.55927 -0.53244 -0.51541 -0.48753 -0.47378 -0.46930 -0.46571 -0.45700 -0.44530 -0.43529 -0.43005 -0.42822 -0.42222 -0.41280 -0.40899 -0.40692 -0.40038 -0.39170 -0.38792 -0.38628 -0.38318 -0.38021 -0.37233 -0.36500 -0.36141 -0.35448 -0.35061 -0.34263 -0.33474 -0.33438 -0.32929 -0.32689 -0.32204 -0.31757 -0.30874 -0.30252 -0.27996 -0.27675 -0.27500 -0.19689 -0.01628 -0.00248 0.00503 0.00801 0.01210 0.02057 0.02268 0.02707 0.03024 0.03350 0.04170 0.04413 0.04570 0.04979 0.05239 0.05838 0.05888 0.06657 0.06878 0.06993 0.07738 0.07838 0.08095 0.08396 0.08877 0.09156 0.09586 0.09771 0.10326 0.10434 0.10710 0.11249 0.11687 0.11941 0.12096 0.12671 0.12925 0.13158 0.13687 0.13914 0.14621 0.14952 0.15249 0.15523 0.15673 0.15935 0.16613 0.17078 0.17229 0.17355 0.17728 0.18214 0.18534 0.18831 0.19153 0.19272 0.19567 0.19813 0.20144 0.20193 0.20402 0.20817 0.20947 0.21189 0.21484 0.21809 0.22149 0.22233 0.22661 0.23000 0.23021 0.23457 0.23578 0.23929 0.24159 0.24513 0.24682 0.25089 0.25123 0.25498 0.25693 0.25965 0.26269 0.26460 0.26720 0.27023 0.27746 0.28075 0.28376 0.28598 0.28713 0.28903 0.29385 0.29661 0.30028 0.30501 0.30729 0.31420 0.31746 0.31875 0.32159 0.32687 0.33071 0.33732 0.33824 0.34199 0.34773 0.35348 0.35696 0.36065 0.36796 0.37103 0.37389 0.38581 0.38779 0.38991 0.39814 0.40304 0.41013 0.41717 0.41900 0.42149 0.42630 0.43652 0.44759 0.45307 0.47475 0.47716 0.48848 0.50633 0.52263 0.53139 0.55835 0.57660 0.64659 0.65432 0.66836 0.67203 0.68022 0.68541 0.68862 0.69004 0.70296 0.70654 0.71350 0.72209 0.72403 0.73042 0.73310 0.74241 0.74471 0.75236 0.75987 0.76344 0.77314 0.77664 0.78606 0.78668 0.79453 0.79849 0.80287 0.81094 0.81295 0.82020 0.82426 0.83005 0.83953 0.84784 0.85215 0.85413 0.86237 0.87128 0.88274 0.89657 0.90541 0.91271 0.92080 0.92667 0.93478 0.93739 0.95396 0.95797 0.96490 0.97332 0.97724 0.98556 0.99384 0.99860 1.00563 1.00959 1.01261 1.01905 1.03310 1.04040 1.04830 1.05063 1.05342 1.06053 1.06516 1.06732 1.07881 1.08766 1.10319 1.11279 1.12714 1.13738 1.14461 1.15226 1.15520 1.15899 1.16117 1.16753 1.17154 1.17768 1.18507 1.19232 1.19909 1.20781 1.21283 1.21565 1.22245 1.23808 1.23902 1.24508 1.26174 1.26846 1.29513 1.30646 1.31298 1.32484 1.33314 1.35125 1.36641 1.37647 1.39272 1.41245 1.42013 1.43022 1.44868 1.47600 1.50163 1.50471 1.51515 1.54498 1.55323 1.57869 1.59224 1.59324 1.61692 1.63973 1.65871 1.66719 1.68232 1.69620 1.71612 1.73029 1.74396 1.74637 1.75341 1.77333 1.78349 1.80070 1.81114 1.81239 1.82069 1.83007 1.84990 1.85085 1.85546 1.85836 1.86877 1.87986 1.88629 1.89700 1.90216 1.91224 1.92354 1.92948 1.93159 1.94142 1.95013 1.96671 1.97777 1.98275 1.99042 1.99639 2.00612 2.01164 2.02024 2.03393 2.04207 2.04557 2.04772 2.05977 2.06734 2.07176 2.07972 2.08078 2.08842 2.09482 2.11012 2.11964 2.13074 2.13221 2.13831 2.14083 2.14409 2.16082 2.16221 2.16664 2.16814 2.17525 2.18790 2.19557 2.19820 2.20963 2.21621 2.22510 2.23113 2.23461 2.23824 2.24837 2.25468 2.26841 2.28558 2.28693 2.30199 2.30448 2.30651 2.32664 2.33404 2.34339 2.36076 2.37730 2.39785 2.40788 2.41396 2.41636 2.42564 2.44289 2.45163 2.45677 2.47241 2.47582 2.49040 2.49207 2.52227 2.53081 2.54432 2.55091 2.55965 2.56428 2.58470 2.59016 2.59573 2.61534 2.63000 2.63216 2.64631 2.65322 2.66428 2.66898 2.68428 2.68556 2.69580 2.70604 2.71297 2.72063 2.72901 2.74202 2.75181 2.75387 2.76054 2.77009 2.79146 2.79282 2.80215 2.80556 2.81414 2.82776 2.83553 2.84640 2.84761 2.85380 2.86055 2.87033 2.87294 2.87761 2.88470 2.89625 2.89833 2.90558 2.90777 2.91557 2.92798 2.93619 2.94691 2.94914 2.95555 2.96109 2.97780 2.99179 2.99555 3.02106 3.05127 3.08672 3.10060 3.14619 3.19327 3.22732 3.25938 3.27236 3.30189 3.30351 3.33146 3.35931 3.36094 3.36593 3.37259 3.39697 3.40513 3.41072 3.42676 3.45393 3.46995 3.47534 3.48726 3.49533 3.49970 3.51167 3.51780 3.52246 3.52762 3.54214 3.54974 3.55217 3.56577 3.56694 3.57958 3.61416 3.61763 3.62578 4.36395 4.41398 4.43140 4.45081 4.48334 4.49404 4.51165 4.54422 4.58218 4.62597 4.65694 4.67781 4.70921 4.75072 4.75987 4.78908 4.83031 4.85674 4.91512 4.97859 1-A. 0.1715 0.2841 -0.0354 0.3337 -126.8575 -128.3393 -130.1503 0.3119 -0.4026 -1.0507 1.5915 0.1097 -1.7013 0.3119 -0.4026 -1.0507 20.4792 -6.8909 -0.2028 1.4136 2.7705 -3.8234 0.1370 1.6239 0.0124 0.1821 -6235.7248 -1836.7448 -880.6926 -17.9877 -11.2746 -23.4972 -6.6444 9.1374 -7.8195 -1365.3503 -1208.1982 -459.3233 -4.1061 -3.8777 10.2597 PT16350.100S 2019-06-26T15:27:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.285206 -0.206284 -0.469874 -0.026601 -0.269338 -0.121884 0.060646 -0.132240 -0.353656 -0.423089 -0.565409 -0.392731 -0.493791 -0.597002 0.072525 0.440511 0.057564 -0.558211 -0.160173 -0.555964 0.133664 0.136506 0.133095 0.145423 0.131759 0.130205 0.134611 0.127219 0.139082 0.148174 0.142249 0.140559 0.145215 0.133888 0.142362 0.145972 0.146068 0.144107 0.138534 0.131074 0.126611 0.153668 0.112469 0.144590 0.153951 0.147856 0.104831 0.125575 0.152247 0.142833 0.141427 0.133971 -0.00000 -10.19882 -10.19672 -10.19073 -10.18959 -10.18418 -10.18338 -10.18306 -10.18246 -10.18172 -10.18092 -10.18019 -10.18004 -10.17890 -10.17774 -10.17767 -10.17727 -10.17492 -10.17316 -10.17264 -10.17206 -0.86210 -0.83729 -0.80091 -0.78755 -0.76601 -0.74624 -0.74248 -0.71141 -0.68566 -0.67621 -0.67499 -0.66934 -0.63803 -0.61338 -0.58955 -0.58138 -0.55856 -0.53141 -0.51427 -0.48535 -0.47208 -0.46794 -0.46455 -0.45573 -0.44424 -0.43469 -0.42901 -0.42745 -0.42143 -0.41267 -0.40889 -0.40619 -0.39953 -0.39098 -0.38840 -0.38586 -0.38357 -0.38059 -0.37079 -0.36506 -0.36172 -0.35450 -0.34965 -0.34183 -0.33523 -0.33391 -0.32896 -0.32712 -0.32272 -0.31709 -0.30797 -0.30264 -0.27910 -0.27746 -0.27374 -0.19788 -0.01574 -0.00252 0.00502 0.00813 0.01217 0.02050 0.02260 0.02708 0.03035 0.03346 0.04167 0.04397 0.04584 0.04952 0.05207 0.05804 0.05873 0.06659 0.06807 0.06945 0.07706 0.07831 0.08064 0.08354 0.08772 0.09139 0.09550 0.09687 0.10251 0.10369 0.10667 0.11199 0.11651 0.11920 0.12041 0.12545 0.12884 0.13101 0.13579 0.13818 0.14554 0.14847 0.15150 0.15424 0.15589 0.15897 0.16486 0.17068 0.17136 0.17296 0.17645 0.18190 0.18532 0.18786 0.19013 0.19145 0.19435 0.19745 0.19992 0.20154 0.20306 0.20724 0.20817 0.21120 0.21438 0.21614 0.22026 0.22122 0.22503 0.22779 0.22982 0.23360 0.23407 0.23758 0.24051 0.24477 0.24560 0.24870 0.25108 0.25350 0.25595 0.25814 0.26233 0.26345 0.26558 0.26925 0.27544 0.27858 0.28250 0.28380 0.28570 0.28847 0.29337 0.29455 0.29874 0.30340 0.30601 0.31064 0.31528 0.31644 0.31947 0.32446 0.32856 0.33516 0.33746 0.34036 0.34556 0.35183 0.35486 0.35869 0.36501 0.36846 0.37090 0.38255 0.38401 0.38795 0.39593 0.40025 0.40703 0.41360 0.41569 0.41854 0.42353 0.43304 0.44534 0.45106 0.47279 0.47594 0.48554 0.50581 0.51895 0.53050 0.55390 0.57712 0.64474 0.65270 0.66808 0.67184 0.67762 0.68479 0.68757 0.68823 0.70190 0.70486 0.71151 0.71931 0.72048 0.72857 0.73137 0.73991 0.74281 0.75281 0.75783 0.76029 0.77154 0.77411 0.78450 0.78493 0.79399 0.79768 0.80226 0.81024 0.81227 0.81926 0.82423 0.82990 0.83728 0.84618 0.84987 0.85267 0.86212 0.87099 0.88326 0.89617 0.90701 0.91349 0.92012 0.92868 0.93528 0.93589 0.95060 0.95723 0.96554 0.97309 0.97837 0.98782 0.99447 0.99771 1.00691 1.00979 1.01061 1.01919 1.03515 1.04165 1.04767 1.05125 1.05273 1.05904 1.06351 1.06623 1.07996 1.08711 1.10251 1.11089 1.12615 1.13739 1.14193 1.14934 1.15141 1.15548 1.15885 1.16586 1.16859 1.17654 1.18299 1.18954 1.19905 1.20590 1.21105 1.21573 1.21931 1.23418 1.23773 1.24297 1.25961 1.26410 1.29294 1.30621 1.30983 1.32233 1.33282 1.34965 1.36301 1.37774 1.38722 1.40952 1.41748 1.42927 1.44463 1.47351 1.49588 1.50478 1.51327 1.54272 1.54953 1.57694 1.58903 1.59295 1.61338 1.63851 1.65848 1.66490 1.67900 1.69172 1.71134 1.72787 1.73778 1.74268 1.74935 1.77365 1.77920 1.79623 1.80361 1.81025 1.81498 1.82207 1.84345 1.84443 1.84764 1.85079 1.85952 1.87232 1.87744 1.89318 1.89470 1.90520 1.91773 1.92084 1.92485 1.93536 1.94708 1.96063 1.97160 1.97696 1.98870 1.99427 2.00080 2.00746 2.01733 2.03124 2.03879 2.04178 2.04577 2.05635 2.06087 2.06691 2.07640 2.07760 2.08277 2.09001 2.10550 2.11249 2.12418 2.12621 2.13010 2.13459 2.13831 2.15433 2.15743 2.16041 2.16317 2.16824 2.18036 2.18679 2.19012 2.20070 2.20564 2.21757 2.22308 2.22608 2.23353 2.24625 2.24852 2.26515 2.27993 2.28507 2.30221 2.30287 2.30758 2.32032 2.33344 2.34171 2.35683 2.37470 2.39757 2.40525 2.41188 2.41560 2.42578 2.43874 2.45093 2.45676 2.47092 2.47308 2.48943 2.49078 2.51900 2.52924 2.54174 2.54783 2.55746 2.56204 2.58191 2.58656 2.59300 2.60981 2.62658 2.62979 2.64048 2.64804 2.66032 2.66363 2.67620 2.68075 2.68652 2.70032 2.70607 2.71713 2.72402 2.73490 2.74345 2.74730 2.75315 2.76293 2.78016 2.78803 2.79415 2.79603 2.80806 2.81997 2.83078 2.83947 2.84195 2.84871 2.85469 2.86660 2.86919 2.87387 2.87861 2.89017 2.89378 2.89775 2.89966 2.90836 2.92169 2.92981 2.93995 2.94277 2.94849 2.95586 2.97502 2.98402 2.98536 3.01372 3.04234 3.07909 3.09278 3.13764 3.19002 3.21988 3.25840 3.27191 3.29936 3.30374 3.32966 3.35498 3.35832 3.35960 3.36900 3.39104 3.39965 3.40641 3.42034 3.44935 3.46371 3.47013 3.48283 3.48937 3.49422 3.50585 3.51175 3.51739 3.52330 3.53574 3.54252 3.54763 3.56041 3.56065 3.57423 3.60834 3.61116 3.61815 4.35285 4.40585 4.42638 4.44779 4.47479 4.48751 4.50761 4.54091 4.58126 4.62395 4.65258 4.67415 4.70558 4.74343 4.75633 4.78363 4.82112 4.85220 4.90621 4.97003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.282251 -0.198044 -0.465318 -0.013073 -0.289856 -0.130241 0.088369 -0.112726 -0.350538 -0.448379 -0.559859 -0.382054 -0.487455 -0.610200 0.014178 0.468517 0.070130 -0.554086 -0.170785 -0.550200 0.133772 0.135264 0.132546 0.144934 0.131317 0.129839 0.133924 0.126079 0.138628 0.148671 0.142735 0.140433 0.145321 0.132459 0.140775 0.145117 0.145448 0.143456 0.139383 0.129567 0.125715 0.153106 0.112590 0.144409 0.153735 0.147599 0.105336 0.125623 0.153049 0.142932 0.141587 0.134019 -0.00000 0.1702 0.2673 -0.0508 0.3210 -127.0574 -128.5638 -130.2063 0.2857 -0.4933 -1.0223 1.5518 0.0454 -1.5972 0.2857 -0.4933 -1.0223 20.3549 -7.2612 -0.6743 1.5987 3.2427 -3.8145 0.5077 1.3557 0.0564 0.0525 -6304.1794 -1855.5453 -880.5413 -18.2020 -12.3852 -24.7541 -6.9143 8.9235 -7.7828 -1382.0849 -1219.8120 -462.3399 -4.7574 -4.5181 10.1965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -781.5772174 8.589E-9 5.113E-6 1.1842449,0.091408,-1.2756529,0.231109,-0.3002242,-0.7709139 C01 [X(C20H32)] 0.0677488 0.1117014 -0.0131629 240.21399999999988 AuxInfo=1/0/N:20,18,11,12,13,19,3,10,9,2,4,15,14,17,16,8,7,6,1,5/E:(3,4)/CRV:12.3,14.3,16.3,17.3/rA:52CCCCCCC3C3CCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6;s8s9;s1;s1;s5;s7;s8;s14;s15s16;s17;s16;s19;s3;s2;s2;s4;s4;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s18;s18;s18;s15;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-COMET-05-48 ABELLING Title Card Required ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. Structure from the checkpoint file: "/scratch/abelling/24312319/Gau-19618.chk" PT30956.700S 2019-06-26T16:32:14.000+02:00 -10.19697 -10.19503 -10.18898 -10.18872 -10.18240 -10.18213 -10.18161 -10.18054 -10.18052 -10.17968 -10.17880 -10.17869 -10.17756 -10.17644 -10.17637 -10.17588 -10.17479 -10.17178 -10.17164 -10.17071 -0.86570 -0.84056 -0.80386 -0.79055 -0.76820 -0.74860 -0.74502 -0.71322 -0.68657 -0.67715 -0.67592 -0.67110 -0.63911 -0.61432 -0.59087 -0.58242 -0.55927 -0.53244 -0.51541 -0.48753 -0.47378 -0.46930 -0.46571 -0.45700 -0.44530 -0.43529 -0.43005 -0.42822 -0.42222 -0.41280 -0.40899 -0.40692 -0.40038 -0.39170 -0.38792 -0.38628 -0.38318 -0.38021 -0.37233 -0.36500 -0.36141 -0.35448 -0.35061 -0.34263 -0.33474 -0.33438 -0.32929 -0.32689 -0.32204 -0.31757 -0.30874 -0.30252 -0.27996 -0.27675 -0.27500 -0.19689 -0.01628 -0.00248 0.00503 0.00801 0.01210 0.02057 0.02268 0.02707 0.03024 0.03350 0.04170 0.04413 0.04570 0.04979 0.05239 0.05838 0.05888 0.06657 0.06878 0.06993 0.07738 0.07838 0.08095 0.08396 0.08877 0.09156 0.09586 0.09771 0.10326 0.10434 0.10710 0.11249 0.11687 0.11941 0.12096 0.12671 0.12925 0.13158 0.13687 0.13914 0.14621 0.14952 0.15249 0.15523 0.15673 0.15935 0.16613 0.17078 0.17229 0.17355 0.17728 0.18214 0.18534 0.18831 0.19153 0.19272 0.19567 0.19813 0.20144 0.20193 0.20402 0.20817 0.20947 0.21189 0.21484 0.21809 0.22149 0.22233 0.22661 0.23000 0.23021 0.23457 0.23578 0.23929 0.24159 0.24513 0.24682 0.25089 0.25123 0.25498 0.25693 0.25965 0.26269 0.26460 0.26720 0.27023 0.27746 0.28075 0.28376 0.28598 0.28713 0.28903 0.29385 0.29661 0.30028 0.30501 0.30729 0.31420 0.31746 0.31875 0.32159 0.32687 0.33071 0.33732 0.33824 0.34199 0.34773 0.35348 0.35696 0.36065 0.36796 0.37103 0.37389 0.38581 0.38779 0.38991 0.39814 0.40304 0.41013 0.41717 0.41900 0.42149 0.42630 0.43652 0.44759 0.45307 0.47475 0.47716 0.48848 0.50633 0.52263 0.53139 0.55835 0.57660 0.64659 0.65432 0.66836 0.67203 0.68022 0.68541 0.68862 0.69004 0.70296 0.70654 0.71350 0.72209 0.72403 0.73042 0.73310 0.74241 0.74471 0.75236 0.75987 0.76344 0.77314 0.77664 0.78606 0.78668 0.79453 0.79849 0.80287 0.81094 0.81295 0.82020 0.82426 0.83005 0.83953 0.84784 0.85215 0.85413 0.86237 0.87128 0.88274 0.89657 0.90541 0.91271 0.92080 0.92667 0.93478 0.93739 0.95396 0.95797 0.96490 0.97332 0.97724 0.98556 0.99384 0.99860 1.00563 1.00959 1.01261 1.01905 1.03310 1.04040 1.04830 1.05063 1.05342 1.06053 1.06516 1.06732 1.07881 1.08766 1.10319 1.11279 1.12714 1.13738 1.14461 1.15226 1.15520 1.15899 1.16117 1.16753 1.17154 1.17768 1.18507 1.19232 1.19909 1.20781 1.21283 1.21565 1.22245 1.23808 1.23902 1.24508 1.26174 1.26846 1.29513 1.30646 1.31298 1.32484 1.33314 1.35125 1.36641 1.37647 1.39272 1.41245 1.42013 1.43022 1.44868 1.47600 1.50163 1.50471 1.51515 1.54498 1.55323 1.57869 1.59224 1.59324 1.61692 1.63973 1.65871 1.66719 1.68232 1.69620 1.71612 1.73029 1.74396 1.74637 1.75341 1.77333 1.78349 1.80070 1.81114 1.81239 1.82069 1.83007 1.84990 1.85085 1.85546 1.85836 1.86877 1.87986 1.88629 1.89700 1.90216 1.91224 1.92354 1.92948 1.93159 1.94142 1.95013 1.96671 1.97777 1.98275 1.99042 1.99639 2.00612 2.01164 2.02024 2.03393 2.04207 2.04557 2.04772 2.05977 2.06734 2.07176 2.07972 2.08078 2.08842 2.09482 2.11012 2.11964 2.13074 2.13221 2.13831 2.14083 2.14409 2.16082 2.16221 2.16664 2.16814 2.17525 2.18790 2.19557 2.19820 2.20963 2.21621 2.22510 2.23113 2.23461 2.23824 2.24837 2.25468 2.26841 2.28558 2.28693 2.30199 2.30448 2.30651 2.32664 2.33404 2.34339 2.36076 2.37730 2.39785 2.40788 2.41396 2.41636 2.42564 2.44289 2.45163 2.45677 2.47241 2.47582 2.49040 2.49207 2.52227 2.53081 2.54432 2.55091 2.55965 2.56428 2.58470 2.59016 2.59573 2.61534 2.63000 2.63216 2.64631 2.65322 2.66428 2.66898 2.68428 2.68556 2.69580 2.70604 2.71297 2.72063 2.72901 2.74202 2.75181 2.75387 2.76054 2.77009 2.79146 2.79282 2.80215 2.80556 2.81414 2.82776 2.83553 2.84640 2.84761 2.85380 2.86055 2.87033 2.87294 2.87761 2.88470 2.89625 2.89833 2.90558 2.90777 2.91557 2.92798 2.93619 2.94691 2.94914 2.95555 2.96109 2.97780 2.99179 2.99555 3.02106 3.05127 3.08672 3.10060 3.14619 3.19327 3.22732 3.25938 3.27236 3.30189 3.30351 3.33146 3.35931 3.36094 3.36593 3.37259 3.39697 3.40513 3.41072 3.42676 3.45393 3.46995 3.47534 3.48726 3.49533 3.49970 3.51167 3.51780 3.52246 3.52762 3.54214 3.54974 3.55217 3.56577 3.56694 3.57958 3.61416 3.61763 3.62578 4.36395 4.41398 4.43140 4.45081 4.48334 4.49404 4.51165 4.54422 4.58218 4.62597 4.65694 4.67781 4.70921 4.75072 4.75987 4.78908 4.83031 4.85674 4.91512 4.97859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.285206 -0.206284 -0.469874 -0.026601 -0.269338 -0.121884 0.060646 -0.132240 -0.353656 -0.423089 -0.565409 -0.392731 -0.493791 -0.597002 0.072526 0.440511 0.057564 -0.558211 -0.160173 -0.555964 0.133664 0.136506 0.133095 0.145423 0.131759 0.130205 0.134611 0.127219 0.139082 0.148174 0.142249 0.140559 0.145215 0.133888 0.142362 0.145972 0.146068 0.144107 0.138534 0.131074 0.126611 0.153668 0.112469 0.144590 0.153951 0.147856 0.104831 0.125575 0.152247 0.142833 0.141427 0.133971 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C C C C C C C C C 0.285206 0.063318 -0.201599 0.250580 -0.269338 0.008321 0.060646 -0.132240 -0.087355 -0.132666 -0.145747 0.041672 -0.080077 -0.316723 0.177356 0.552980 0.057564 -0.111814 0.117649 -0.137733 0.00000 276.019 -2.626 222.822 -3.929 -2.660 184.293 346.189 -2.824 338.917 -6.504 -7.350 292.580 0.1715 0.2841 -0.0354 0.3337 -126.8575 -128.3393 -130.1503 0.3119 -0.4026 -1.0507 1.5915 0.1097 -1.7013 0.3119 -0.4026 -1.0507 20.4792 -6.8909 -0.2028 1.4136 2.7705 -3.8234 0.1370 1.6239 0.0124 0.1821 -6235.7248 -1836.7448 -880.6926 -17.9877 -11.2746 -23.4972 -6.6444 9.1374 -7.8195 -1365.3503 -1208.1982 -459.3233 -4.1061 -3.8777 10.2597 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -781.5772174 4.855E-9 5.113E-6 0.4778729 0.4983674 C01 [X(C20H32)] 0.0677486 0.111701 -0.0131631 0.101151 0.0242608 0.0133989 -0.0263121 0.0893057 0.0449695 -0.03663 0.0237268 0.114192 0.0992 -0.0265086 -0.0076846 0.0106143 0.0498575 0.0329933 0.0308086 0.0147647 0.1052583 0.0932907 -0.011355 0.0119353 -0.0019951 0.091692 -0.0072067 -0.0283026 0.047216 0.1305802 0.0040869 0.0539607 0.0024089 -0.0024681 0.0728539 0.0246616 0.0399286 -0.0264945 0.1016939 0.1178601 -0.0486136 -0.0013544 0.0413345 0.0621824 0.0355336 0.098863 0.0341682 0.1327696 0.128629 0.014602 0.0027632 0.039126 0.0255542 0.0001537 0.0097906 0.0177923 0.0006653 -0.0252072 -0.0654487 -0.0577753 -0.1223317 0.010503 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