Gaussian 09 GINC-ARGUS6 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) Freq # opt=(Cartesian, CalcAll) SCF=XQC 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/i79_1/Gau-24533.inp" -scrdir="/scratch_p/tlpgalvao/scratch_gaussian/i79_1/" -19.69961 -19.69961 -19.68892 -19.68891 -14.83476 -14.83475 -14.83175 -14.83175 -10.61130 -10.61130 -10.61004 -10.61003 -10.55627 -10.55627 -10.55602 -10.55602 -1.23007 -1.22808 -1.22640 -1.21924 -1.02074 -1.01776 -0.95845 -0.95515 -0.84803 -0.84614 -0.81651 -0.81604 -0.72602 -0.72477 -0.62509 -0.62207 -0.61865 -0.59489 -0.59468 -0.58374 -0.58350 -0.56692 -0.54540 -0.54141 -0.51845 -0.51652 -0.50748 -0.50723 -0.49657 -0.49620 -0.47386 -0.47086 -0.46776 -0.46565 -0.45906 -0.45778 -0.45354 -0.44934 -0.37808 -0.36505 -0.36437 -0.35960 -0.35957 -0.34993 -0.31179 -0.30860 -0.00858 -0.00806 -0.00563 0.00202 0.00685 0.01651 0.01852 0.02306 0.02683 0.03424 0.03973 0.03984 0.04413 0.04429 0.05290 0.05321 0.06370 0.06693 0.07008 0.07453 0.07481 0.08343 0.09581 0.09685 0.09882 0.10977 0.11144 0.11492 0.11919 0.12588 0.12759 0.13331 0.13773 0.14150 0.14547 0.14989 0.15421 0.15973 0.16122 0.16152 0.16605 0.16826 0.17038 0.17041 0.17500 0.17705 0.17738 0.18604 0.18772 0.18816 0.19033 0.19383 0.19850 0.20103 0.20120 0.21212 0.21418 0.21904 0.22047 0.22627 0.22884 0.23982 0.24072 0.24406 0.24643 0.25288 0.26056 0.26979 0.27162 0.27797 0.28010 0.28639 0.28851 0.29198 0.29643 0.30110 0.30325 0.30506 0.31359 0.31375 0.31935 0.31969 0.32494 0.33338 0.33789 0.35014 0.35229 0.35497 0.36065 0.37679 0.38317 0.39027 0.39345 0.39954 0.40068 0.41286 0.41548 0.41635 0.43019 0.43764 0.44070 0.44935 0.45870 0.46656 0.47849 0.48658 0.49326 0.50633 0.51767 0.51952 0.53309 0.55074 0.55319 0.57783 0.72286 0.72745 0.73201 0.73911 0.76308 0.76911 0.77625 0.78556 0.79546 0.79859 0.79889 0.80746 0.81991 0.82743 0.83340 0.84228 0.84513 0.85085 0.87246 0.88476 0.88921 0.90940 0.92628 0.92869 0.95240 0.97591 1.00742 1.02672 1.03087 1.03501 1.04070 1.05722 1.06152 1.06787 1.07795 1.08351 1.08613 1.09077 1.09151 1.09414 1.09931 1.11781 1.12340 1.13542 1.14710 1.18193 1.18541 1.19834 1.20348 1.21420 1.24642 1.25013 1.25320 1.26403 1.27998 1.28131 1.29492 1.29659 1.30800 1.31813 1.32647 1.32745 1.34862 1.37536 1.39272 1.39751 1.40347 1.42091 1.43768 1.44093 1.45128 1.45775 1.46045 1.46215 1.46988 1.50637 1.51687 1.52320 1.54275 1.54356 1.54792 1.54929 1.57187 1.58333 1.59817 1.64110 1.65982 1.66735 1.68005 1.68358 1.70565 1.72157 1.73486 1.76175 1.77811 1.78213 1.81913 1.81995 1.83424 1.84237 1.85884 1.86495 1.88409 1.88536 1.90637 1.91903 1.92186 1.94149 1.96330 1.97403 2.00629 2.01447 2.05248 2.05566 2.08015 2.08057 2.09067 2.09290 2.14129 2.14316 2.14571 2.15490 2.17148 2.17378 2.18900 2.19308 2.20761 2.21398 2.23563 2.24409 2.26870 2.27593 2.31081 2.31999 2.32296 2.33221 2.34758 2.34900 2.35952 2.38903 2.40636 2.40675 2.43120 2.43320 2.47067 2.47437 2.49874 2.50669 2.51417 2.52662 2.54398 2.54661 2.58073 2.58413 2.59617 2.59786 2.60044 2.60776 2.62057 2.62908 2.64503 2.65384 2.70189 2.70504 2.70582 2.72648 2.74069 2.74381 2.75481 2.76371 2.76770 2.77406 2.77608 2.81154 2.84679 2.84760 2.88680 2.89085 2.91186 2.91548 2.93499 2.97131 2.99714 2.99784 3.02061 3.04243 3.17994 3.18320 3.19432 3.21694 3.22764 3.23431 3.26484 3.26933 3.35157 3.35586 3.43179 3.43309 3.44563 3.44663 3.45735 3.45913 3.49103 3.49364 3.53930 3.54447 3.67368 3.67391 4.15283 4.17996 4.26445 4.30986 4.33122 4.40890 4.50376 4.52188 4.54476 4.56982 4.61146 4.61491 4.62449 4.64896 4.72557 4.72775 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 C C N C N C O O H H H H H H H H C C N C N C O O H H H H H H H H 0.215870 0.168494 -0.415665 -0.578994 -0.450141 -0.668000 -0.198394 -0.168571 0.179203 0.218412 0.201984 0.180730 0.216946 0.195592 0.420265 0.482266 0.168564 0.215759 -0.450129 -0.667989 -0.415710 -0.579036 -0.168589 -0.198352 0.180768 0.216969 0.195574 0.179230 0.218422 0.201978 0.482277 0.420265 0.00000 0.0000 0.0000 0.6849 0.6849 -69.2183 -82.3843 -96.1188 8.6741 -0.0001 0.0005 13.3555 0.1895 -13.5450 8.6741 -0.0001 0.0005 0.0028 0.0025 -0.0275 -0.0004 -0.0044 7.0240 -0.0002 -0.0023 -18.5012 19.4319 -5919.2955 -1180.1581 -228.4673 123.0450 0.0563 -212.4750 -0.0026 0.0511 -0.0140 -1041.9429 -1054.2120 -247.9673 0.0080 0.0019 -32.5774 230.960 -16.914 215.155 -0.001 0.001 136.822 195.479 -11.812 190.634 -0.001 0.001 130.138 PT38008.500S 2018-12-10T01:54:49.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 17 18 19 20 21 22 23 24 C C N C N C O O C C N C N C O O 0.215870 0.168494 -0.415665 0.020606 -0.450141 -0.074733 0.221871 0.313696 0.168564 0.215759 -0.450129 -0.074677 -0.415710 0.020594 0.313688 0.221913 0.00000 -19.69961 -19.69961 -19.68892 -19.68892 -14.83475 -14.83475 -14.83175 -14.83175 -10.61130 -10.61130 -10.61004 -10.61004 -10.55627 -10.55626 -10.55602 -10.55602 -1.23007 -1.22808 -1.22640 -1.21925 -1.02074 -1.01776 -0.95845 -0.95516 -0.84803 -0.84615 -0.81651 -0.81604 -0.72602 -0.72477 -0.62509 -0.62207 -0.61866 -0.59489 -0.59468 -0.58374 -0.58350 -0.56693 -0.54540 -0.54140 -0.51846 -0.51653 -0.50749 -0.50723 -0.49657 -0.49621 -0.47386 -0.47086 -0.46776 -0.46565 -0.45906 -0.45778 -0.45354 -0.44934 -0.37807 -0.36505 -0.36437 -0.35959 -0.35957 -0.34994 -0.31180 -0.30860 -0.00857 -0.00806 -0.00563 0.00202 0.00685 0.01652 0.01851 0.02306 0.02683 0.03424 0.03973 0.03984 0.04413 0.04429 0.05291 0.05321 0.06370 0.06692 0.07008 0.07453 0.07480 0.08343 0.09580 0.09685 0.09882 0.10976 0.11144 0.11492 0.11919 0.12588 0.12758 0.13331 0.13773 0.14150 0.14545 0.14991 0.15420 0.15972 0.16122 0.16153 0.16606 0.16826 0.17038 0.17040 0.17499 0.17706 0.17738 0.18603 0.18772 0.18815 0.19033 0.19383 0.19849 0.20105 0.20121 0.21212 0.21417 0.21901 0.22045 0.22628 0.22885 0.23981 0.24072 0.24403 0.24644 0.25291 0.26057 0.26980 0.27163 0.27798 0.28009 0.28637 0.28852 0.29198 0.29645 0.30111 0.30323 0.30509 0.31360 0.31375 0.31935 0.31966 0.32494 0.33337 0.33790 0.35012 0.35231 0.35494 0.36063 0.37677 0.38318 0.39029 0.39345 0.39954 0.40066 0.41284 0.41548 0.41636 0.43020 0.43763 0.44070 0.44936 0.45871 0.46655 0.47849 0.48658 0.49324 0.50632 0.51769 0.51951 0.53311 0.55066 0.55318 0.57782 0.72287 0.72746 0.73202 0.73910 0.76308 0.76913 0.77626 0.78557 0.79545 0.79859 0.79887 0.80745 0.81988 0.82743 0.83343 0.84228 0.84516 0.85084 0.87245 0.88475 0.88920 0.90934 0.92628 0.92863 0.95239 0.97593 1.00746 1.02674 1.03089 1.03500 1.04070 1.05723 1.06152 1.06787 1.07795 1.08348 1.08614 1.09078 1.09152 1.09413 1.09930 1.11781 1.12338 1.13543 1.14705 1.18192 1.18542 1.19831 1.20348 1.21422 1.24644 1.25013 1.25319 1.26398 1.27998 1.28131 1.29489 1.29660 1.30802 1.31814 1.32644 1.32745 1.34863 1.37536 1.39274 1.39752 1.40346 1.42090 1.43764 1.44093 1.45125 1.45774 1.46043 1.46216 1.46983 1.50634 1.51691 1.52319 1.54273 1.54358 1.54791 1.54931 1.57190 1.58335 1.59812 1.64111 1.65982 1.66740 1.68005 1.68358 1.70563 1.72160 1.73489 1.76177 1.77810 1.78210 1.81910 1.81993 1.83422 1.84236 1.85878 1.86493 1.88410 1.88538 1.90637 1.91902 1.92190 1.94150 1.96330 1.97397 2.00627 2.01449 2.05246 2.05564 2.08015 2.08056 2.09066 2.09288 2.14132 2.14317 2.14572 2.15489 2.17147 2.17377 2.18898 2.19306 2.20763 2.21400 2.23562 2.24408 2.26871 2.27594 2.31081 2.31999 2.32296 2.33220 2.34761 2.34903 2.35951 2.38901 2.40637 2.40676 2.43119 2.43319 2.47068 2.47439 2.49877 2.50670 2.51416 2.52659 2.54398 2.54658 2.58075 2.58413 2.59616 2.59786 2.60044 2.60775 2.62057 2.62910 2.64503 2.65382 2.70190 2.70504 2.70582 2.72650 2.74069 2.74381 2.75482 2.76372 2.76771 2.77405 2.77608 2.81156 2.84680 2.84760 2.88679 2.89085 2.91186 2.91549 2.93499 2.97130 2.99713 2.99783 3.02059 3.04242 3.17995 3.18321 3.19432 3.21695 3.22764 3.23431 3.26485 3.26933 3.35156 3.35586 3.43179 3.43309 3.44562 3.44661 3.45735 3.45913 3.49104 3.49365 3.53929 3.54447 3.67368 3.67386 4.15286 4.17996 4.26443 4.30981 4.33123 4.40891 4.50375 4.52190 4.54470 4.56978 4.61145 4.61489 4.62447 4.64886 4.72555 4.72776 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 C C N C N C O O H H H H H H H H C C N C N C O O H H H H H H H H 0.215659 0.168583 -0.415634 -0.579045 -0.449976 -0.667894 -0.198417 -0.168690 0.179211 0.218415 0.201986 0.180737 0.216951 0.195587 0.420264 0.482265 0.168615 0.215595 -0.449971 -0.667862 -0.415616 -0.579069 -0.168696 -0.198422 0.180732 0.216939 0.195594 0.179223 0.218429 0.201979 0.482264 0.420265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 17 18 19 20 21 22 23 24 C C N C N C O O C C N C N C O O 0.215659 0.168583 -0.415634 0.020567 -0.449976 -0.074620 0.221847 0.313575 0.168615 0.215595 -0.449971 -0.074598 -0.415616 0.020562 0.313568 0.221843 0.00000 230.955 -16.920 215.162 -0.001 0.002 136.821 195.475 -11.818 190.642 -0.001 0.001 130.136 0.0001 -0.0001 0.6864 0.6864 -69.2202 -82.3813 -96.1217 8.6722 0.0000 0.0001 13.3542 0.1931 -13.5473 8.6722 0.0000 0.0001 0.0024 0.0007 -0.0191 -0.0016 0.0008 7.0096 0.0006 -0.0011 -18.4754 19.4217 -5919.3081 -1180.0640 -228.5722 122.9230 0.0013 -212.6012 -0.0110 0.0035 -0.0126 -1041.8069 -1054.2784 -248.0482 0.0001 0.0008 -32.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -833.8885247 5.001E-9 2.862E-6 0.2584325 0.2786541 C01 [X(C8H16N4O4)] 0.000034 -0.0000328 0.2700479 0.6266655 -0.0649667 0.2417083 -0.0644095 0.0128048 0.1144231 0.271999 0.1254088 0.2245508 0.1189356 0.0213483 -0.1086051 -0.0277235 0.7302697 -0.086794 -0.1261403 -0.1023625 0.0194822 0.0387878 -0.9373739 -0.2238384 -0.5138455 0.5792433 0.0541739 0.049293 -0.240628 -0.3618013 -0.168974 -0.0522986 -0.1486678 0.1025049 0.0667413 0.0321331 -0.0897534 0.0035838 0.049812 0.6162763 -0.4413516 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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=2,8=3,13=1,53=1,98=1/2,8 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 Structure from the checkpoint file: "/scratch_p/tlpgalvao/scratch_gaussian/i79_1/Gau-24534.chk" PT11899.500S 2018-12-10T02:03:08.000+01:00 -19.69961 -19.69961 -19.68892 -19.68892 -14.83475 -14.83475 -14.83175 -14.83175 -10.61130 -10.61130 -10.61004 -10.61004 -10.55627 -10.55626 -10.55602 -10.55602 -1.23007 -1.22808 -1.22640 -1.21925 -1.02074 -1.01776 -0.95845 -0.95516 -0.84803 -0.84615 -0.81651 -0.81604 -0.72602 -0.72477 -0.62509 -0.62207 -0.61866 -0.59489 -0.59468 -0.58374 -0.58350 -0.56693 -0.54540 -0.54140 -0.51846 -0.51653 -0.50749 -0.50723 -0.49657 -0.49621 -0.47386 -0.47086 -0.46776 -0.46565 -0.45906 -0.45778 -0.45354 -0.44934 -0.37807 -0.36505 -0.36437 -0.35959 -0.35957 -0.34994 -0.31180 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2.32296 2.33220 2.34761 2.34903 2.35951 2.38901 2.40637 2.40676 2.43119 2.43319 2.47068 2.47439 2.49877 2.50670 2.51416 2.52659 2.54398 2.54658 2.58075 2.58413 2.59616 2.59786 2.60044 2.60775 2.62057 2.62910 2.64503 2.65382 2.70190 2.70504 2.70582 2.72650 2.74069 2.74381 2.75482 2.76372 2.76771 2.77405 2.77608 2.81156 2.84680 2.84760 2.88679 2.89085 2.91186 2.91549 2.93499 2.97130 2.99713 2.99783 3.02059 3.04242 3.17995 3.18321 3.19432 3.21695 3.22764 3.23431 3.26485 3.26933 3.35156 3.35586 3.43179 3.43309 3.44562 3.44661 3.45734 3.45913 3.49104 3.49365 3.53929 3.54447 3.67368 3.67386 4.15286 4.17996 4.26443 4.30981 4.33123 4.40891 4.50375 4.52190 4.54470 4.56978 4.61145 4.61489 4.62447 4.64886 4.72555 4.72776 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 C C N C N C O O H H H H H H H H C C N C N C O O H H H H H H H H 0.215659 0.168584 -0.415634 -0.579045 -0.449976 -0.667894 -0.198417 -0.168690 0.179211 0.218415 0.201986 0.180737 0.216951 0.195587 0.420264 0.482265 0.168615 0.215595 -0.449971 -0.667862 -0.415617 -0.579069 -0.168696 -0.198422 0.180732 0.216939 0.195594 0.179223 0.218429 0.201979 0.482264 0.420265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 17 18 19 20 21 22 23 24 C C N C N C O O C C N C N C O O 0.215659 0.168584 -0.415634 0.020567 -0.449976 -0.074620 0.221847 0.313575 0.168615 0.215595 -0.449971 -0.074598 -0.415617 0.020562 0.313568 0.221843 0.00000 230.955 -16.920 215.162 -0.001 0.002 136.821 195.475 -11.818 190.642 -0.001 0.001 130.136 0.0001 -0.0001 0.6864 0.6864 -69.2202 -82.3813 -96.1217 8.6722 0.0000 0.0001 13.3542 0.1931 -13.5473 8.6722 0.0000 0.0001 0.0025 0.0007 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -833.8885247 3.78E-9 2.863E-6 0.2584325 0.2786541 C01 [X(C8H16N4O4)] 0.0000346 -0.0000327 0.2700482 0.6266658 -0.0649663 0.241709 -0.0644094 0.0128055 0.1144236 0.2719995 0.1254092 0.2245516 0.1189374 0.0213483 -0.1086055 -0.0277228 0.7302707 -0.0867944 -0.1261407 -0.1023627 0.0194826 0.0387874 -0.9373738 -0.2238382 -0.5138454 0.5792423 0.0541738 0.0492932 -0.240628 -0.3618018 -0.1689744 -0.0522988 -0.1486682 0.1025048 0.0667412 0.032133 -0.0897537 0.0035837 0.0498118 0.6162747 -0.4413513 0.0500863 -1.2218687 -0.3005315 0.0141374 0.1873751 -0.0646592 -0.2491755 0.0464087 0.0977274 -0.0173962 -0.0695685 -0.2176536 0.0400445 -0.0489452 0.0230542 0.0877213 -0.8245861 1.0180951 0.2393663 0.5564519 -1.3603071 -0.137458 -0.0450337 0.2122059 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