Gaussian 09 GINC-ARGUS34 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/i51_1_fm/Gau-69475.inp" -scrdir="/scratch_p/tlpgalvao/scratch_gaussian/i51_1_fm/" -89.97772 -89.96881 -14.79344 -14.78426 -14.77817 -14.77364 -10.63969 -10.63032 -10.60646 -10.59724 -10.55166 -10.55001 -10.54566 -10.54393 -8.31998 -8.31068 -6.24061 -6.23776 -6.23462 -6.23130 -6.22846 -6.22539 -1.08278 -1.07133 -1.03844 -1.02569 -0.87721 -0.86851 -0.86304 -0.85244 -0.78518 -0.77814 -0.67522 -0.66309 -0.65099 -0.64002 -0.58789 -0.57866 -0.57145 -0.56040 -0.52947 -0.52336 -0.51109 -0.50808 -0.47348 -0.46346 -0.46230 -0.45552 -0.45327 -0.44742 -0.41729 -0.41336 -0.40203 -0.39751 -0.36780 -0.35539 -0.31508 -0.29964 -0.28217 -0.27091 -0.00259 0.00163 0.00689 0.00941 0.01317 0.01773 0.02601 0.02810 0.03113 0.03501 0.03718 0.04437 0.04600 0.05245 0.05378 0.06008 0.06352 0.06686 0.07272 0.07473 0.07976 0.08617 0.09276 0.09707 0.10040 0.10664 0.10914 0.11566 0.12001 0.12623 0.13089 0.13245 0.13686 0.13850 0.14394 0.14707 0.14957 0.15400 0.15516 0.16148 0.16483 0.16655 0.17019 0.17300 0.17822 0.18252 0.18678 0.19075 0.19326 0.19666 0.19958 0.20360 0.20639 0.21435 0.21799 0.22317 0.22675 0.23198 0.23267 0.23938 0.24226 0.24546 0.25013 0.25334 0.25954 0.26584 0.27200 0.27888 0.28207 0.29038 0.29382 0.29621 0.30281 0.30723 0.31440 0.31672 0.32539 0.33074 0.33145 0.34687 0.35421 0.35528 0.36438 0.36837 0.37105 0.38422 0.38959 0.39805 0.40444 0.41075 0.41631 0.42874 0.45031 0.45980 0.46501 0.48576 0.54273 0.55555 0.57141 0.58473 0.60979 0.62120 0.62349 0.66220 0.68936 0.70074 0.71641 0.72420 0.74204 0.74804 0.75362 0.76033 0.76834 0.77388 0.78562 0.79033 0.80357 0.80737 0.81054 0.81822 0.83010 0.83253 0.84026 0.87015 0.88011 0.90781 0.91191 0.92784 0.93675 0.95239 0.96743 0.98744 0.99254 0.99572 1.00865 1.01177 1.01636 1.02071 1.04766 1.06535 1.06717 1.07932 1.08251 1.09276 1.10162 1.10555 1.11182 1.12217 1.12667 1.14047 1.14633 1.15679 1.15830 1.16861 1.18744 1.19501 1.20649 1.21980 1.23228 1.24208 1.25048 1.25754 1.27453 1.29415 1.30473 1.31917 1.33719 1.35236 1.36486 1.37065 1.37634 1.39693 1.41647 1.43001 1.45830 1.47579 1.49920 1.52293 1.58499 1.59313 1.61156 1.63766 1.65213 1.66515 1.72797 1.75214 1.79484 1.79878 1.80444 1.81120 1.84280 1.85045 1.88043 1.89284 1.93012 1.93907 1.95833 1.97503 2.01054 2.02415 2.03808 2.04873 2.08673 2.09691 2.10718 2.11772 2.16102 2.16725 2.17720 2.18721 2.19320 2.20480 2.21236 2.22204 2.22862 2.23746 2.23955 2.25540 2.29758 2.30290 2.36494 2.37738 2.38155 2.38961 2.43684 2.45642 2.46016 2.48650 2.49122 2.49680 2.50885 2.51957 2.53810 2.54909 2.57872 2.59672 2.62923 2.63925 2.64441 2.65315 2.66884 2.67627 2.72722 2.73235 2.79404 2.79755 2.82505 2.83903 2.86978 2.87868 2.88821 2.89041 2.94594 2.95078 2.99824 3.01550 3.02477 3.02721 3.16429 3.18211 3.25920 3.26002 3.36229 3.42165 3.43109 3.44394 3.46147 3.46849 3.50507 3.52894 3.57713 3.58692 4.04991 4.07132 4.15254 4.19319 4.31650 4.35262 4.37252 4.39639 4.42703 4.46632 4.54728 4.55581 4.68959 4.70294 1-A. 2.3341 -0.5851 2.1710 3.2410 -84.8172 -88.7087 -96.0418 23.0655 1.1480 -2.0074 5.0387 1.1472 -6.1859 23.0655 1.1480 -2.0074 -40.3087 -5.9381 15.0315 34.2451 34.0824 3.7469 26.0282 6.3878 -1.1591 -4.9588 -3915.6238 -799.8390 -601.7536 206.3423 -34.8767 209.5146 13.2879 1.5268 -14.3784 -708.5740 -752.8126 -243.5875 0.7624 13.6573 28.1718 PT112955.700S 2018-12-19T16:03:42.000+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 C C N C C S N H H H H H H C C N C C S N H H H H H H -0.229291 0.612519 -0.463540 -0.599443 -0.770611 0.437564 -0.485504 0.204856 0.188187 0.176193 0.187840 0.366082 0.414847 -0.436191 0.570010 -0.552783 -0.583391 -0.659209 0.586225 -0.472987 0.227744 0.181917 0.173652 0.212794 0.359825 0.352694 0.00000 -89.97236 -89.97112 -14.79016 -14.78429 -14.78073 -14.77956 -10.64110 -10.63616 -10.60554 -10.60534 -10.55009 -10.54908 -10.54872 -10.54865 -8.31420 -8.31283 -6.23484 -6.23345 -6.23203 -6.23067 -6.22865 -6.22731 -1.06558 -1.06357 -1.02854 -1.02256 -0.86928 -0.86823 -0.85760 -0.85467 -0.77971 -0.77917 -0.67455 -0.66464 -0.64507 -0.63449 -0.58637 -0.57870 -0.57629 -0.56155 -0.52031 -0.51575 -0.50984 -0.50559 -0.46903 -0.46582 -0.46324 -0.45928 -0.44663 -0.44271 -0.41048 -0.40782 -0.40109 -0.40001 -0.35798 -0.35292 -0.30711 -0.30433 -0.27717 -0.27344 -0.00280 0.00273 0.00336 0.00744 0.01133 0.01665 0.01991 0.02582 0.02679 0.03122 0.04000 0.04233 0.04500 0.04754 0.05163 0.05836 0.06604 0.06855 0.07099 0.07977 0.08232 0.08869 0.09013 0.09375 0.09768 0.10120 0.10547 0.11370 0.11826 0.12322 0.12370 0.13194 0.13249 0.13303 0.13885 0.14313 0.14743 0.14860 0.15333 0.15641 0.16062 0.16472 0.16754 0.17364 0.17596 0.17867 0.18403 0.18832 0.19360 0.19616 0.19975 0.20360 0.20595 0.20875 0.21237 0.21561 0.22167 0.22456 0.22903 0.23465 0.24148 0.24607 0.24930 0.25541 0.25736 0.26156 0.26816 0.27435 0.27795 0.28502 0.29182 0.29247 0.30487 0.31610 0.31706 0.32083 0.32443 0.32867 0.33647 0.34127 0.35173 0.35388 0.35583 0.36600 0.37399 0.37970 0.38907 0.39555 0.40633 0.41789 0.42452 0.43761 0.44404 0.44786 0.45133 0.47475 0.54717 0.54964 0.55391 0.57852 0.58057 0.58730 0.61852 0.62805 0.67942 0.69484 0.70686 0.72624 0.73681 0.74588 0.75220 0.75838 0.76518 0.77644 0.78817 0.79177 0.79677 0.81042 0.81215 0.81524 0.82191 0.82861 0.84060 0.85064 0.86650 0.87988 0.90152 0.92552 0.93898 0.95165 0.96733 0.98115 0.99405 1.00594 1.00942 1.01440 1.02150 1.03081 1.04405 1.05350 1.06681 1.07406 1.07890 1.08567 1.09322 1.09718 1.10014 1.10819 1.11073 1.13469 1.14032 1.14735 1.15813 1.16513 1.17848 1.18239 1.19192 1.20517 1.21161 1.23251 1.26030 1.26617 1.28082 1.29659 1.30252 1.31525 1.34863 1.36085 1.37153 1.38329 1.39827 1.40757 1.43781 1.45191 1.46309 1.47031 1.48635 1.50577 1.54811 1.58429 1.59630 1.62435 1.65053 1.65219 1.66106 1.74505 1.78151 1.79297 1.80846 1.82296 1.83836 1.85681 1.86453 1.87031 1.91296 1.92122 1.95254 1.96671 1.99611 2.01166 2.02531 2.06688 2.08472 2.10337 2.11071 2.12177 2.14130 2.15357 2.17184 2.17864 2.18577 2.19713 2.20258 2.22326 2.22433 2.24544 2.25610 2.26964 2.28222 2.28790 2.30686 2.35358 2.35800 2.36990 2.42018 2.43224 2.44111 2.45372 2.47442 2.49298 2.50351 2.51715 2.55781 2.56835 2.58788 2.61161 2.62612 2.63643 2.65516 2.66966 2.67260 2.71725 2.72141 2.72691 2.77179 2.79194 2.80422 2.84510 2.85119 2.85694 2.88134 2.88583 2.93979 2.94645 2.98474 2.99709 3.05459 3.07026 3.15114 3.16285 3.23389 3.24623 3.40659 3.42315 3.44237 3.44754 3.45516 3.47102 3.52714 3.55722 3.57914 3.63253 4.03550 4.04455 4.16023 4.18001 4.30473 4.33416 4.35617 4.38686 4.42475 4.44237 4.55480 4.56086 4.67944 4.70433 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 C C N C C S N H H H H H H C C N C C S N H H H H H H -0.308913 0.911890 -0.405469 -0.686863 -1.198104 0.507732 -0.409031 0.224942 0.196323 0.179142 0.189672 0.381621 0.365550 -0.338781 0.427560 -0.411772 -0.630438 -0.433593 0.540739 -0.565143 0.210471 0.169743 0.138907 0.199116 0.378870 0.365829 0.00000 8.8543 2.7072 2.3019 9.5408 -81.2460 -94.7505 -97.5093 2.2796 -8.5114 0.2155 9.9226 -3.5819 -6.3407 2.2796 -8.5114 0.2155 329.1240 18.2764 9.5659 25.3635 50.9221 57.5398 -2.7565 -1.6825 -5.9476 -25.5133 -4672.5744 -826.1036 -514.0154 132.7985 -69.6427 7.8181 2.8855 -13.1678 3.8090 -1024.9223 -1090.7276 -221.0660 -6.9933 -18.8752 -7.7216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1327.1989583 4.803E-9 3.179E-6 6.840583,-5.9096526,-0.9309305,-4.8983414,-15.7352163,-1.450923 C01 [X(C8H12N4S2)] -0.9460178 0.6670801 -0.534703 @ 216.24239999999995 AuxInfo=1/0/N:4,2,1,5,7,3,6;17,15,14,18,20,16,19/CRV:2*2.3,3.3,4.3,6.2/rA:26C3C3N2CC3SNHHHHHHC3C3N2CC3SNHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s2;s4;s4;s4;s7;s7;;s14;s14;s14;s15;s16s18;s18;s15;s17;s17;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-ARGUS34 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/i51_1_fm/Gau-69476.chk" PT8445S 2018-12-19T16:09:46.000+01:00 -89.97772 -89.96881 -14.79344 -14.78426 -14.77817 -14.77364 -10.63969 -10.63032 -10.60646 -10.59724 -10.55166 -10.55001 -10.54566 -10.54393 -8.31998 -8.31068 -6.24061 -6.23776 -6.23462 -6.23130 -6.22846 -6.22539 -1.08278 -1.07133 -1.03844 -1.02569 -0.87721 -0.86851 -0.86304 -0.85244 -0.78518 -0.77814 -0.67522 -0.66309 -0.65099 -0.64002 -0.58789 -0.57866 -0.57145 -0.56040 -0.52947 -0.52336 -0.51109 -0.50808 -0.47348 -0.46346 -0.46230 -0.45552 -0.45327 -0.44742 -0.41729 -0.41336 -0.40203 -0.39751 -0.36780 -0.35539 -0.31508 -0.29964 -0.28217 -0.27091 -0.00259 0.00163 0.00689 0.00941 0.01317 0.01773 0.02601 0.02810 0.03113 0.03501 0.03718 0.04437 0.04600 0.05245 0.05378 0.06008 0.06352 0.06686 0.07272 0.07473 0.07976 0.08617 0.09276 0.09707 0.10040 0.10664 0.10914 0.11566 0.12001 0.12623 0.13089 0.13245 0.13686 0.13850 0.14394 0.14707 0.14957 0.15400 0.15516 0.16148 0.16483 0.16655 0.17019 0.17300 0.17822 0.18252 0.18678 0.19075 0.19326 0.19666 0.19958 0.20360 0.20639 0.21435 0.21799 0.22317 0.22675 0.23198 0.23267 0.23938 0.24226 0.24546 0.25013 0.25334 0.25954 0.26584 0.27200 0.27888 0.28207 0.29038 0.29382 0.29621 0.30281 0.30723 0.31440 0.31672 0.32539 0.33074 0.33145 0.34687 0.35421 0.35528 0.36438 0.36837 0.37105 0.38422 0.38959 0.39805 0.40444 0.41075 0.41631 0.42874 0.45031 0.45980 0.46501 0.48576 0.54273 0.55555 0.57141 0.58473 0.60979 0.62120 0.62349 0.66220 0.68936 0.70074 0.71641 0.72420 0.74204 0.74804 0.75362 0.76033 0.76834 0.77388 0.78562 0.79033 0.80357 0.80737 0.81054 0.81822 0.83010 0.83253 0.84026 0.87015 0.88011 0.90781 0.91191 0.92784 0.93675 0.95239 0.96743 0.98744 0.99254 0.99572 1.00865 1.01177 1.01636 1.02071 1.04766 1.06535 1.06717 1.07932 1.08251 1.09276 1.10162 1.10555 1.11182 1.12217 1.12667 1.14047 1.14633 1.15679 1.15830 1.16861 1.18744 1.19501 1.20649 1.21980 1.23228 1.24208 1.25048 1.25754 1.27453 1.29415 1.30473 1.31917 1.33719 1.35236 1.36486 1.37065 1.37634 1.39693 1.41647 1.43001 1.45830 1.47579 1.49920 1.52293 1.58499 1.59313 1.61156 1.63766 1.65213 1.66515 1.72797 1.75214 1.79484 1.79878 1.80444 1.81120 1.84280 1.85045 1.88043 1.89284 1.93012 1.93907 1.95833 1.97503 2.01054 2.02415 2.03808 2.04873 2.08673 2.09691 2.10718 2.11772 2.16102 2.16725 2.17720 2.18721 2.19320 2.20480 2.21236 2.22204 2.22862 2.23746 2.23955 2.25540 2.29758 2.30290 2.36494 2.37738 2.38155 2.38961 2.43684 2.45642 2.46016 2.48650 2.49122 2.49680 2.50885 2.51957 2.53810 2.54909 2.57872 2.59672 2.62923 2.63925 2.64441 2.65315 2.66884 2.67627 2.72722 2.73235 2.79404 2.79755 2.82505 2.83903 2.86978 2.87868 2.88821 2.89041 2.94594 2.95078 2.99824 3.01550 3.02477 3.02721 3.16429 3.18211 3.25920 3.26002 3.36229 3.42165 3.43109 3.44394 3.46147 3.46849 3.50507 3.52894 3.57713 3.58692 4.04991 4.07132 4.15254 4.19319 4.31650 4.35262 4.37252 4.39639 4.42703 4.46632 4.54728 4.55581 4.68959 4.70294 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 C C N C C S N H H H H H H C C N C C S N H H H H H H -0.229291 0.612519 -0.463540 -0.599443 -0.770611 0.437564 -0.485504 0.204856 0.188187 0.176193 0.187840 0.366082 0.414847 -0.436191 0.570010 -0.552783 -0.583391 -0.659209 0.586225 -0.472987 0.227744 0.181917 0.173652 0.212794 0.359825 0.352694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 14 15 16 17 18 19 20 C C N C C S N C C N C C S N -0.229291 0.817375 -0.463540 -0.047223 -0.770611 0.437564 0.295425 -0.436191 0.797754 -0.552783 -0.015027 -0.659209 0.586225 0.239531 0.00000 233.987 23.058 223.487 -21.410 9.710 195.673 207.161 22.922 214.161 -17.148 12.663 187.050 2.3341 -0.5851 2.1710 3.2410 -84.8172 -88.7087 -96.0418 23.0655 1.1480 -2.0074 5.0387 1.1472 -6.1859 23.0655 1.1480 -2.0074 -40.3087 -5.9381 15.0315 34.2451 34.0824 3.7469 26.0282 6.3878 -1.1591 -4.9588 -3915.6238 -799.8390 -601.7536 206.3423 -34.8767 209.5146 13.2879 1.5268 -14.3784 -708.5740 -752.8126 -243.5875 0.7624 13.6573 28.1718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1327.1989583 2.257E-9 3.177E-6 0.2014305 0.2174366 C01 [X(C8H12N4S2)] -0.946018 0.6670805 -0.5347027 0.5190287 0.0418537 -0.1311141 0.2791024 0.440792 0.4219281 0.2284151 0.528732 0.7770381 -0.8830983 -0.519192 -0.5278525 -0.3495724 -0.6273542 -0.279392 -0.3333314 -0.2537951 -0.5977501 -0.3863333 0.1341543 0.1603219 0.2452134 -0.5358149 -0.2157432 0.3371805 -0.2012767 -0.876504 -0.1472878 -0.0986315 -0.0486177 -0.0605848 0.0825576 -0.0235925 0.0409483 -0.0000372 0.0993023 1.129856 0.6903992 0.4971878 0.5205818 0.7966416 0.9583791 0.2525656 0.8813298 1.1526337 0.0395301 0.0998378 0.3311061 -0.0768012 0.1168848 -0.0277269 0.0634831 -0.1082959 0.0172171 -0.9661071 -0.2437091 -0.333032 -0.4920595 -1.398853 -0.8742666 -0.4578957 -0.5733663 -1.1140936 0.0308196 0.0114161 0.1060294 -0.0045182 0.1963859 -0.0908348 0.0868665 -0.0903659 0.081927 -0.0824414 0.0344028 -0.0397037 0.085295 -0.0375392 0.0080806 -0.0607021 -0.0184819 0.1016119 0.0502308 0.0190649 0.0538746 -0.0349915 0.0426535 -0.0835472 -0.0367049 -0.1088983 -0.0595712 -0.0068067 -0.0642131 -0.0070386 -0.1152445 0.0057629 0.0677207 0.0147547 0.09623 -0.0215761 0.1488839 -0.0918614 -0.0469792 -0.0352094 0.4348787 0.0791961 -0.0071061 -0.0480275 0.2314164 0.8668476 -0.0448595 0.0184505 -0.0165907 0.4559949 0.0964056 -0.0947921 -0.0803404 0.1668975 0.6293851 0.0537943 -0.523788 -0.417804 0.5218125 0.207163 -0.4837681 -0.0515552 0.626805 -0.7769594 -0.1166909 0.4667275 -0.31946 -0.3315568 0.3404801 0.6184093 0.1706852 -0.9596689 -0.9003744 0.3542286 0.0092398 0.3353659 -0.788133 -0.244021 0.0203485 -0.4321101 -0.5201533 0.0139014 -0.0887083 0.0759844 -0.094451 -0.0693799 0.1555221 0.0348458 0.0405188 0.028655 1.0746007 -0.1931267 -1.1172836 0.1022251 0.796516 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