Gaussian 09 GINC-ARGUS32 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) FOpt # opt freq 6-31++g(d,p) scrf=(solvent=water) maxdisk=200GB geom=connectivity m062x g09 /opt/ciceco/g09d01_prebuilt/g09/l1.exe "/scratch_p/tlpgalvao/scratch_gaussian/i53_2/Gau-174680.inp" -scrdir="/scratch_p/tlpgalvao/scratch_gaussian/i53_2/" -89.88791 -89.88791 -19.68275 -19.68275 -14.83736 -14.83736 -14.83025 -14.83025 -10.68315 -10.68315 -10.62943 -10.62943 -10.61545 -10.61544 -10.60937 -10.60937 -10.60667 -10.60667 -10.57775 -10.57775 -10.56895 -10.56895 -10.56667 -10.56667 -10.54196 -10.54196 -8.23372 -8.23371 -6.15532 -6.15532 -6.15008 -6.15008 -6.14905 -6.14905 -1.19991 -1.19991 -1.17592 -1.17545 -1.03624 -1.03532 -0.97704 -0.97669 -0.89278 -0.89247 -0.87514 -0.87397 -0.84609 -0.84552 -0.80060 -0.79618 -0.76286 -0.75851 -0.74221 -0.74212 -0.70427 -0.69999 -0.69453 -0.69412 -0.64048 -0.63873 -0.62006 -0.61861 -0.58939 -0.58576 -0.56970 -0.56947 -0.56932 -0.56929 -0.56014 -0.55891 -0.55548 -0.55454 -0.52542 -0.52509 -0.48670 -0.48521 -0.47771 -0.47757 -0.47706 -0.47505 -0.45167 -0.45061 -0.44984 -0.44981 -0.44195 -0.43831 -0.42985 -0.42938 -0.41674 -0.41501 -0.40382 -0.40356 -0.39070 -0.39038 -0.32982 -0.32889 -0.30228 -0.29584 -0.29486 -0.28983 -0.25993 -0.25902 -0.01155 -0.01134 -0.00436 0.00101 0.00721 0.00767 0.01245 0.01761 0.02151 0.02265 0.02535 0.02656 0.02962 0.03332 0.03628 0.03878 0.03986 0.04021 0.04228 0.04549 0.04712 0.05173 0.05392 0.05586 0.05740 0.06022 0.06130 0.06466 0.07283 0.07343 0.07589 0.08068 0.08533 0.08765 0.09097 0.09229 0.09599 0.09812 0.10156 0.10871 0.10889 0.11390 0.11776 0.11788 0.12181 0.12272 0.12475 0.12766 0.13245 0.13437 0.13581 0.13615 0.13752 0.14501 0.14535 0.14724 0.14778 0.14856 0.15098 0.15411 0.15589 0.15805 0.15807 0.16113 0.16335 0.16381 0.16543 0.16768 0.17147 0.17221 0.17626 0.17652 0.17852 0.18146 0.18246 0.18409 0.18792 0.18913 0.18930 0.19129 0.19237 0.19565 0.19788 0.20006 0.20575 0.21003 0.21485 0.21554 0.21664 0.21702 0.21837 0.21909 0.22265 0.22585 0.23054 0.23277 0.23318 0.23734 0.23747 0.23830 0.25083 0.25086 0.25182 0.25276 0.25372 0.25903 0.26340 0.26518 0.26657 0.26800 0.26982 0.27050 0.27421 0.27582 0.28245 0.28331 0.28808 0.28903 0.29327 0.29363 0.29835 0.30206 0.30243 0.30715 0.30856 0.31625 0.31919 0.32867 0.33149 0.33699 0.33875 0.34101 0.34493 0.34714 0.35022 0.35131 0.35547 0.35728 0.36294 0.36715 0.36845 0.37325 0.37402 0.37633 0.38295 0.38651 0.38899 0.39862 0.39994 0.40811 0.40963 0.41312 0.41508 0.42140 0.42266 0.42322 0.42672 0.42827 0.43830 0.44121 0.44553 0.44818 0.44821 0.46104 0.47279 0.47953 0.49983 0.50804 0.52439 0.52509 0.52888 0.53414 0.59335 0.59425 0.60820 0.61074 0.64787 0.64917 0.65112 0.67307 0.69231 0.69365 0.70551 0.71310 0.71799 0.71976 0.72572 0.72630 0.74006 0.75895 0.76317 0.76360 0.76549 0.76783 0.77259 0.77549 0.77744 0.77751 0.78476 0.78627 0.79993 0.80433 0.80703 0.80808 0.81415 0.82146 0.82770 0.82825 0.83420 0.83780 0.84238 0.84722 0.85368 0.85559 0.85932 0.86215 0.87462 0.88203 0.88639 0.88663 0.89272 0.91588 0.92392 0.92786 0.93639 0.93981 0.94628 0.94897 0.95996 0.96622 0.98793 0.99086 0.99368 0.99394 0.99887 1.00096 1.02908 1.03384 1.03410 1.03705 1.03742 1.04203 1.04353 1.04643 1.06140 1.06597 1.07630 1.07698 1.08498 1.08583 1.08717 1.09924 1.10400 1.11097 1.12250 1.12675 1.14828 1.15202 1.15869 1.16946 1.17736 1.18114 1.18373 1.20110 1.20312 1.20562 1.22686 1.22758 1.23816 1.24287 1.25267 1.25392 1.26338 1.26758 1.27607 1.27777 1.28012 1.28088 1.28575 1.28667 1.29063 1.30743 1.31673 1.32193 1.32338 1.33246 1.33258 1.33546 1.33888 1.35635 1.36095 1.36132 1.38455 1.38892 1.40554 1.41347 1.42058 1.42441 1.43205 1.43221 1.44202 1.44459 1.44460 1.44784 1.45185 1.45877 1.46606 1.46722 1.50287 1.50671 1.52383 1.52625 1.53524 1.53535 1.54665 1.54693 1.59324 1.59516 1.63091 1.63498 1.67916 1.68191 1.68991 1.69242 1.71964 1.71976 1.74980 1.75769 1.82676 1.82883 1.84092 1.84314 1.85970 1.86267 1.88327 1.89136 1.90590 1.90876 1.91705 1.91758 1.92325 1.92448 1.95001 1.95017 1.96001 1.96006 1.98067 1.98194 2.00639 2.00718 2.00778 2.00825 2.00955 2.01287 2.04646 2.05175 2.07177 2.07351 2.09062 2.09064 2.09541 2.10277 2.12784 2.13012 2.13899 2.14332 2.15571 2.15671 2.15683 2.15912 2.16496 2.16550 2.17542 2.17714 2.17861 2.18178 2.19101 2.19143 2.22982 2.23186 2.23276 2.24551 2.26394 2.26972 2.28463 2.28776 2.29024 2.29038 2.30465 2.30672 2.31522 2.31686 2.34253 2.34762 2.36773 2.36787 2.43390 2.43403 2.43606 2.43712 2.46915 2.47028 2.49625 2.49734 2.50672 2.50839 2.50869 2.50988 2.52271 2.54340 2.54467 2.55281 2.55973 2.56063 2.57660 2.57677 2.58902 2.58931 2.60782 2.61110 2.62127 2.63051 2.67963 2.68767 2.69138 2.69220 2.70467 2.70650 2.70873 2.70938 2.73392 2.73490 2.75487 2.75495 2.75555 2.75579 2.76401 2.76660 2.80125 2.80126 2.81628 2.81982 2.82111 2.82991 2.84901 2.84948 2.89060 2.89396 2.89916 2.90607 2.90632 2.91977 2.92516 2.92946 2.93463 2.94004 3.00303 3.00633 3.06514 3.06847 3.11140 3.11243 3.11631 3.11953 3.17038 3.17074 3.23183 3.23452 3.25847 3.25896 3.31337 3.31452 3.34886 3.34912 3.35714 3.36000 3.38952 3.39000 3.48122 3.48149 3.50375 3.50381 3.52078 3.52091 3.56609 3.57819 3.60777 3.62018 3.80086 3.80228 4.07223 4.07807 4.33835 4.36115 4.38990 4.39540 4.40833 4.41540 4.44216 4.44660 4.46809 4.46995 4.51087 4.51916 4.52398 4.53026 4.55509 4.56108 4.62055 4.63251 4.68641 4.68883 4.77775 4.78021 4.94932 4.95144 1-A. -0.0002 0.0009 -7.6019 7.6019 -83.0365 -154.4515 -183.0690 31.3949 0.0020 -0.0029 57.1491 -14.2658 -42.8833 31.3949 0.0020 -0.0029 -0.0169 0.0132 -62.6515 -0.0080 0.0024 -188.1648 0.0072 -0.0040 -43.5014 -4.5034 -15535.6570 -2759.5912 -1661.5399 186.7508 -0.0104 420.6199 0.0075 -0.0141 -0.0377 -3636.1337 -3473.3850 -882.5724 -0.0673 0.0085 -60.1547 PT308069.600S 2018-11-14T13:36:13.000+01:00 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 C C N C C N C C C S O C C H H H H H H H H H H C C N C C N C C C S O C C H H H H H H H H H H -0.179908 -0.183973 -0.358275 -0.172092 -0.090397 -0.221654 -0.089287 0.360136 -0.525508 0.144008 -0.388170 0.279869 -0.823977 0.407249 0.207949 0.207033 0.142343 0.423662 0.164330 0.164699 0.177883 0.176082 0.177803 -0.179758 -0.184024 -0.358250 -0.172219 -0.090394 -0.221717 -0.089313 0.360260 -0.525343 0.143956 -0.388170 0.279874 -0.823985 0.407248 0.207945 0.207044 0.142351 0.423889 0.164339 0.164690 0.177884 0.176082 0.177802 0.00000 -89.93839 -89.93748 -19.67738 -19.67722 -14.83112 -14.83048 -14.76932 -14.76810 -10.66442 -10.66385 -10.62043 -10.62013 -10.60422 -10.60415 -10.59756 -10.59715 -10.59050 -10.59002 -10.57057 -10.57027 -10.56089 -10.56058 -10.55748 -10.55714 -10.54094 -10.54090 -8.28538 -8.28452 -6.20632 -6.20545 -6.20332 -6.20244 -6.20009 -6.19928 -1.19330 -1.19314 -1.15299 -1.15229 -1.00463 -1.00318 -0.96415 -0.96373 -0.89053 -0.89005 -0.87423 -0.87391 -0.83974 -0.83943 -0.80999 -0.80872 -0.73407 -0.73384 -0.72302 -0.72095 -0.70066 -0.69294 -0.67748 -0.67694 -0.63153 -0.63071 -0.61035 -0.60982 -0.56559 -0.56505 -0.56494 -0.56272 -0.55034 -0.54947 -0.54359 -0.54240 -0.52235 -0.51763 -0.50936 -0.50766 -0.48203 -0.48013 -0.47262 -0.47244 -0.46915 -0.46604 -0.45159 -0.44827 -0.44347 -0.44134 -0.43265 -0.42398 -0.42369 -0.41506 -0.40070 -0.40038 -0.39675 -0.39415 -0.37918 -0.37830 -0.36206 -0.35883 -0.33918 -0.33782 -0.28258 -0.28114 -0.26476 -0.26407 -0.00322 -0.00300 -0.00077 0.00080 0.00686 0.00726 0.01161 0.01827 0.02208 0.02337 0.02386 0.02523 0.03013 0.03581 0.03821 0.04316 0.04391 0.04431 0.04712 0.04899 0.05220 0.05573 0.05640 0.05708 0.05921 0.06520 0.06661 0.07036 0.07404 0.07514 0.07682 0.08044 0.08121 0.08346 0.08582 0.09245 0.09895 0.09984 0.10381 0.10488 0.11078 0.11217 0.11466 0.11600 0.11817 0.12110 0.12301 0.12611 0.13028 0.13395 0.13424 0.13494 0.13710 0.14049 0.14499 0.14682 0.14952 0.14976 0.15241 0.15331 0.15871 0.16270 0.16390 0.16484 0.16514 0.16580 0.16865 0.17196 0.17392 0.17611 0.17793 0.17853 0.17931 0.18296 0.18494 0.18726 0.18749 0.19221 0.19236 0.19472 0.19582 0.20100 0.20417 0.20519 0.20851 0.21130 0.21206 0.21633 0.21819 0.22096 0.22281 0.22546 0.23096 0.23495 0.23820 0.23921 0.23994 0.24327 0.24493 0.24871 0.25019 0.25384 0.25445 0.25547 0.25739 0.26099 0.26123 0.26297 0.26982 0.27232 0.27585 0.27911 0.27993 0.28304 0.28637 0.29013 0.29185 0.29304 0.29642 0.30006 0.30260 0.30995 0.31263 0.31357 0.31771 0.32405 0.32610 0.32823 0.33668 0.34139 0.34567 0.35123 0.35413 0.35730 0.35768 0.36105 0.36206 0.36618 0.37147 0.37367 0.37850 0.38153 0.38221 0.38805 0.39154 0.39695 0.40057 0.40625 0.41076 0.41419 0.41635 0.42134 0.42472 0.43070 0.43319 0.43470 0.43678 0.44168 0.44793 0.46257 0.46438 0.47328 0.48203 0.48405 0.49495 0.50690 0.52353 0.52505 0.53246 0.54029 0.54493 0.54902 0.55155 0.55471 0.57812 0.61073 0.62693 0.64754 0.65158 0.66117 0.69516 0.70141 0.70300 0.70684 0.72064 0.72416 0.72710 0.72870 0.73108 0.75557 0.76626 0.76743 0.76911 0.77037 0.77186 0.77291 0.77509 0.78134 0.78881 0.79024 0.79540 0.79919 0.80439 0.80611 0.81059 0.81233 0.81630 0.83009 0.83189 0.83322 0.83734 0.84284 0.84471 0.84814 0.86307 0.86745 0.88218 0.88629 0.88979 0.89915 0.90492 0.92138 0.92557 0.93629 0.94679 0.95181 0.96332 0.96577 0.99297 0.99449 0.99546 0.99720 1.00081 1.00142 1.00901 1.01123 1.03015 1.03301 1.03689 1.03930 1.04107 1.04427 1.04908 1.05105 1.07610 1.08166 1.08359 1.08481 1.08770 1.09610 1.09859 1.10399 1.10615 1.11198 1.13225 1.13317 1.14770 1.14842 1.17301 1.18040 1.19436 1.20084 1.20432 1.20703 1.21993 1.23208 1.23729 1.24366 1.24800 1.25649 1.26967 1.27575 1.27614 1.27877 1.28243 1.28361 1.28479 1.28493 1.29005 1.29358 1.31573 1.32809 1.33262 1.33736 1.34390 1.35319 1.35539 1.36465 1.36578 1.36840 1.37475 1.38401 1.40358 1.41145 1.41766 1.42952 1.44068 1.44195 1.45001 1.45051 1.45300 1.46090 1.46583 1.46723 1.46804 1.47390 1.48469 1.50046 1.50463 1.51705 1.52956 1.53125 1.54713 1.55139 1.55585 1.56924 1.58429 1.59041 1.61827 1.62277 1.67155 1.68014 1.70320 1.72149 1.72156 1.74029 1.77322 1.78312 1.82340 1.83275 1.85081 1.85142 1.86634 1.87609 1.88773 1.88813 1.90932 1.91078 1.92506 1.92873 1.94464 1.94530 1.95801 1.95813 1.95877 1.96063 1.99045 1.99482 2.00080 2.00268 2.01741 2.01793 2.01830 2.01903 2.02910 2.03283 2.06968 2.07133 2.09154 2.09160 2.09937 2.11275 2.11883 2.12803 2.14415 2.15103 2.15165 2.15336 2.15916 2.16513 2.16522 2.16707 2.17609 2.17827 2.18368 2.18930 2.19182 2.19434 2.20009 2.20740 2.21346 2.21816 2.25348 2.26588 2.26644 2.27441 2.29508 2.29566 2.31620 2.31988 2.32043 2.32200 2.34394 2.34887 2.36296 2.36374 2.39121 2.39180 2.39223 2.40331 2.44208 2.44287 2.46644 2.46682 2.48758 2.48895 2.52421 2.52464 2.53058 2.53230 2.55011 2.55376 2.55886 2.55920 2.56797 2.56897 2.57352 2.57810 2.59222 2.59267 2.63110 2.63505 2.64432 2.64488 2.69594 2.69830 2.71337 2.71393 2.71467 2.71482 2.74722 2.75570 2.75589 2.75685 2.75765 2.76045 2.76549 2.77398 2.79725 2.79744 2.80891 2.81612 2.83256 2.83521 2.84692 2.85448 2.85918 2.86251 2.88092 2.89061 2.90774 2.90777 2.92385 2.92971 2.96262 2.96641 2.97263 2.97678 3.01208 3.04117 3.05235 3.06393 3.12436 3.12506 3.13047 3.13110 3.17525 3.18093 3.23895 3.24322 3.25995 3.26072 3.32558 3.32637 3.35459 3.35691 3.38873 3.38973 3.39003 3.39030 3.48229 3.48234 3.50028 3.50128 3.52243 3.52252 3.60655 3.60862 3.79810 3.80115 4.06238 4.08405 4.36719 4.37673 4.39313 4.41003 4.41955 4.45315 4.45825 4.46504 4.48122 4.48547 4.49207 4.50652 4.53476 4.54098 4.55644 4.56285 4.60722 4.62048 4.69394 4.69893 4.78849 4.79075 4.94657 4.95269 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 C C N C C N C C C S O C C H H H H H H H H H H C C N C C N C C C S O C C H H H H H H H H H H 0.000611 -0.129835 -0.321618 -0.380911 -0.578111 -0.305573 0.180113 0.317013 -0.387698 0.616087 -0.390994 0.310835 -0.818032 0.400808 0.200991 0.166464 0.130932 0.147331 0.161502 0.161807 0.175906 0.175380 0.175626 0.033769 -0.071114 -0.357495 -0.313263 -0.537010 -0.252825 0.259339 0.340695 -0.493343 0.350127 -0.388633 0.312681 -0.820231 0.399928 0.200636 0.159409 0.131658 0.186521 0.161438 0.162459 0.175913 0.175447 0.175258 0.00000 0.1102 0.0868 0.6345 0.6499 -95.7684 -135.7747 -178.1291 31.0547 0.2681 0.2255 40.7890 0.7827 -41.5717 31.0547 0.2681 0.2255 2.7640 0.5977 0.5434 0.5383 -0.0061 11.9788 0.1622 0.2689 1.8362 2.1396 -16718.2312 -2733.1375 -239.7072 187.7286 17.3619 477.0020 0.3630 -0.7803 0.0262 -3995.7216 -4013.6148 -643.9237 3.6127 3.2588 -64.7044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1863.4262168 4.799E-9 4.665E-6 14.2600077,17.5604799,-31.8204876,-35.2829637,-1.3901956,1.7386243 C01 [X(C18H20N4O2S2)] 0.020648 -0.0906099 2.9893865 @ 368.3481999999999 AuxInfo=1/0/N:13,12,8,4,5,9,1,2,7,3,6,11,10;36,35,31,27,28,32,24,25,30,26,29,34,33/CRV:2*3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:46C3C3NC3C3NC3C3C3S1OCCHHHHHHHHHHC3C3NC3C3NC3C3C3S1OCCHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s5s8;s7;s9;s11;s12;s3;s4;s5;s8;;s12;s12;s13;s13;s13;;s24;s24;s24;s25;s18s25;s26s29;s27;s28s31;s30;s32;s34;s35;s26;s27;s28;s31;s6;s35;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-ARGUS32 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Freq 2 eq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Fr 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=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-55,116=1,140=1/1,2,3 4/5=101/1 5/5=2,53=1,98=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_p/tlpgalvao/scratch_gaussian/i53_2/Gau-174681.chk" PT82105.400S 2018-11-14T14:36:01.000+01:00 -89.88791 -89.88791 -19.68275 -19.68275 -14.83736 -14.83736 -14.83025 -14.83025 -10.68315 -10.68315 -10.62943 -10.62943 -10.61545 -10.61544 -10.60937 -10.60937 -10.60667 -10.60667 -10.57775 -10.57775 -10.56895 -10.56895 -10.56667 -10.56667 -10.54196 -10.54196 -8.23372 -8.23371 -6.15532 -6.15532 -6.15008 -6.15008 -6.14905 -6.14905 -1.19991 -1.19991 -1.17592 -1.17545 -1.03624 -1.03532 -0.97704 -0.97669 -0.89278 -0.89247 -0.87514 -0.87397 -0.84609 -0.84552 -0.80060 -0.79618 -0.76286 -0.75851 -0.74221 -0.74212 -0.70427 -0.69999 -0.69453 -0.69412 -0.64048 -0.63873 -0.62006 -0.61861 -0.58939 -0.58576 -0.56970 -0.56947 -0.56932 -0.56929 -0.56014 -0.55891 -0.55548 -0.55454 -0.52542 -0.52509 -0.48670 -0.48521 -0.47771 -0.47757 -0.47706 -0.47505 -0.45167 -0.45061 -0.44984 -0.44981 -0.44195 -0.43831 -0.42985 -0.42938 -0.41674 -0.41501 -0.40382 -0.40356 -0.39070 -0.39038 -0.32982 -0.32889 -0.30228 -0.29584 -0.29486 -0.28983 -0.25993 -0.25902 -0.01155 -0.01134 -0.00436 0.00101 0.00721 0.00767 0.01245 0.01761 0.02151 0.02265 0.02535 0.02656 0.02962 0.03332 0.03628 0.03878 0.03986 0.04021 0.04228 0.04549 0.04712 0.05173 0.05392 0.05586 0.05740 0.06022 0.06130 0.06466 0.07283 0.07343 0.07589 0.08068 0.08533 0.08765 0.09097 0.09229 0.09599 0.09812 0.10156 0.10871 0.10889 0.11390 0.11776 0.11788 0.12181 0.12272 0.12475 0.12766 0.13245 0.13437 0.13581 0.13615 0.13752 0.14501 0.14535 0.14724 0.14778 0.14856 0.15098 0.15411 0.15589 0.15805 0.15807 0.16113 0.16335 0.16381 0.16543 0.16768 0.17147 0.17221 0.17626 0.17652 0.17852 0.18146 0.18246 0.18409 0.18792 0.18913 0.18930 0.19129 0.19237 0.19565 0.19788 0.20006 0.20575 0.21003 0.21485 0.21554 0.21664 0.21702 0.21837 0.21909 0.22265 0.22585 0.23054 0.23277 0.23318 0.23734 0.23747 0.23830 0.25083 0.25086 0.25182 0.25276 0.25372 0.25903 0.26340 0.26518 0.26657 0.26800 0.26982 0.27050 0.27421 0.27582 0.28245 0.28331 0.28808 0.28903 0.29327 0.29363 0.29835 0.30206 0.30243 0.30715 0.30856 0.31625 0.31919 0.32867 0.33149 0.33699 0.33875 0.34101 0.34493 0.34714 0.35022 0.35131 0.35547 0.35728 0.36294 0.36715 0.36845 0.37325 0.37402 0.37633 0.38295 0.38651 0.38899 0.39862 0.39994 0.40811 0.40963 0.41312 0.41508 0.42140 0.42266 0.42322 0.42672 0.42827 0.43830 0.44121 0.44553 0.44818 0.44821 0.46104 0.47279 0.47953 0.49983 0.50804 0.52439 0.52509 0.52888 0.53414 0.59335 0.59425 0.60820 0.61074 0.64787 0.64917 0.65112 0.67307 0.69231 0.69365 0.70551 0.71310 0.71799 0.71976 0.72572 0.72630 0.74006 0.75895 0.76317 0.76360 0.76549 0.76783 0.77259 0.77549 0.77744 0.77751 0.78476 0.78627 0.79993 0.80433 0.80703 0.80808 0.81415 0.82146 0.82770 0.82825 0.83420 0.83780 0.84238 0.84722 0.85368 0.85559 0.85932 0.86215 0.87462 0.88203 0.88639 0.88663 0.89272 0.91588 0.92392 0.92786 0.93639 0.93981 0.94628 0.94897 0.95996 0.96622 0.98793 0.99086 0.99368 0.99394 0.99887 1.00096 1.02908 1.03384 1.03410 1.03705 1.03742 1.04203 1.04353 1.04643 1.06140 1.06597 1.07630 1.07698 1.08498 1.08583 1.08717 1.09924 1.10400 1.11097 1.12250 1.12675 1.14828 1.15202 1.15869 1.16946 1.17736 1.18114 1.18373 1.20110 1.20312 1.20562 1.22686 1.22758 1.23816 1.24287 1.25267 1.25392 1.26338 1.26758 1.27607 1.27777 1.28012 1.28088 1.28575 1.28667 1.29063 1.30743 1.31673 1.32193 1.32338 1.33246 1.33258 1.33546 1.33888 1.35635 1.36095 1.36132 1.38455 1.38892 1.40554 1.41347 1.42058 1.42441 1.43205 1.43221 1.44202 1.44459 1.44460 1.44784 1.45185 1.45877 1.46606 1.46722 1.50287 1.50671 1.52383 1.52625 1.53524 1.53535 1.54665 1.54693 1.59324 1.59516 1.63091 1.63498 1.67916 1.68191 1.68991 1.69242 1.71964 1.71976 1.74980 1.75769 1.82676 1.82883 1.84092 1.84314 1.85970 1.86267 1.88327 1.89136 1.90590 1.90876 1.91705 1.91758 1.92325 1.92448 1.95001 1.95017 1.96001 1.96006 1.98067 1.98194 2.00639 2.00718 2.00778 2.00825 2.00955 2.01287 2.04646 2.05175 2.07177 2.07351 2.09062 2.09064 2.09541 2.10277 2.12784 2.13012 2.13899 2.14332 2.15571 2.15671 2.15683 2.15912 2.16496 2.16550 2.17542 2.17714 2.17861 2.18178 2.19101 2.19143 2.22982 2.23186 2.23276 2.24551 2.26394 2.26972 2.28463 2.28776 2.29024 2.29038 2.30465 2.30672 2.31522 2.31686 2.34253 2.34762 2.36773 2.36787 2.43390 2.43403 2.43606 2.43712 2.46915 2.47028 2.49625 2.49734 2.50672 2.50839 2.50869 2.50988 2.52271 2.54340 2.54467 2.55281 2.55973 2.56063 2.57660 2.57677 2.58902 2.58931 2.60782 2.61110 2.62127 2.63051 2.67963 2.68767 2.69138 2.69220 2.70467 2.70650 2.70873 2.70938 2.73392 2.73490 2.75487 2.75495 2.75555 2.75579 2.76401 2.76660 2.80125 2.80126 2.81628 2.81982 2.82111 2.82991 2.84901 2.84948 2.89060 2.89396 2.89916 2.90607 2.90632 2.91977 2.92516 2.92946 2.93463 2.94004 3.00303 3.00633 3.06514 3.06847 3.11140 3.11243 3.11631 3.11953 3.17038 3.17074 3.23183 3.23452 3.25847 3.25896 3.31337 3.31452 3.34886 3.34912 3.35714 3.36000 3.38952 3.39000 3.48122 3.48149 3.50375 3.50381 3.52078 3.52091 3.56609 3.57819 3.60777 3.62018 3.80086 3.80228 4.07223 4.07807 4.33835 4.36115 4.38990 4.39540 4.40833 4.41540 4.44216 4.44660 4.46809 4.46995 4.51087 4.51916 4.52398 4.53026 4.55509 4.56108 4.62055 4.63251 4.68641 4.68883 4.77775 4.78021 4.94932 4.95144 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 C C N C C N C C C S O C C H H H H H H H H H H C C N C C N C C C S O C C H H H H H H H H H H -0.179908 -0.183973 -0.358275 -0.172092 -0.090397 -0.221654 -0.089287 0.360136 -0.525508 0.144008 -0.388170 0.279869 -0.823977 0.407249 0.207949 0.207033 0.142343 0.423662 0.164330 0.164699 0.177883 0.176082 0.177803 -0.179758 -0.184024 -0.358250 -0.172219 -0.090394 -0.221717 -0.089313 0.360260 -0.525343 0.143956 -0.388170 0.279874 -0.823985 0.407248 0.207945 0.207044 0.142351 0.423889 0.164339 0.164690 0.177884 0.176082 0.177802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 24 25 26 27 28 29 30 31 32 33 34 35 36 C C N C C N C C C S O C C C C N C C N C C C S O C C -0.179908 -0.183973 0.048974 0.035858 0.116636 0.202236 -0.089287 0.502479 -0.525508 0.144008 -0.388170 0.608898 -0.292208 -0.179758 -0.184024 0.048998 0.035726 0.116650 0.201944 -0.089313 0.502611 -0.525343 0.143956 -0.388170 0.608903 -0.292216 0.00000 562.799 -55.950 407.014 -0.005 -0.006 306.260 448.692 -32.729 375.713 -0.013 -0.009 273.098 -0.0002 0.0009 -7.6019 7.6019 -83.0365 -154.4515 -183.0690 31.3949 0.0020 -0.0029 57.1491 -14.2658 -42.8833 31.3949 0.0020 -0.0029 -0.0169 0.0132 -62.6515 -0.0080 0.0024 -188.1648 0.0072 -0.0040 -43.5014 -4.5034 -15535.6570 -2759.5911 -1661.5399 186.7508 -0.0104 420.6199 0.0076 -0.0141 -0.0377 -3636.1337 -3473.3850 -882.5724 -0.0673 0.0085 -60.1547 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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)|(A)|(A)|(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 -1863.4262168 7.327E-9 4.666E-6 0.3678678 0.3926213 C01 [X(C18H20N4O2S2)] 0.020648 -0.09061 2.9893867 0.5121171 0.0730461 -0.1655456 0.6313787 -0.3786841 -0.3702921 0.0048065 -0.1658869 0.0181417 0.684589 -0.0813706 -0.2099082 -0.679327 0.2943749 0.3243452 -0.4420856 0.0923005 0.2948655 -1.1524815 0.2231269 0.4133475 0.5970007 -1.0046259 -0.4186427 0.5210157 -0.3246908 -0.5530499 0.5419252 -0.2668957 -0.3562537 -0.0750523 0.1275163 0.1183336 -0.3094868 0.1973601 0.0186641 -0.2531386 -0.108896 -0.0389813 0.1868258 -0.028166 -0.0063477 0.0589931 0.1122635 -0.2442805 -1.5907833 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