Gaussian 16 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 117 117 523 (6D, 7F) 6-31G(d,p) 123 C1[X(C16H13N5O7S2)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 438.33049999999974 -2 1 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g16 Output=mol.log NProcShared=16 Mem=16Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 523 A 523 A 979 523 3170.4180595268 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.33049999999974 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99863 1.98846 1.98744 1.98955 1.98998 1.41482 0.86281 1.06996 1.07010 0.48849 0.16690 0.39151 0.42073 0.01525 -0.00932 -0.01117 0.00785 0.00689 0.01707 1.99863 1.98821 1.98906 1.98748 1.99077 1.41004 1.03729 0.87330 1.13364 0.44219 0.30425 0.14645 0.51176 -0.00395 0.01077 -0.02023 0.03191 0.01108 0.01696 1.99234 0.90450 1.07844 0.90918 0.88559 1.04186 0.65652 0.46301 0.55576 -0.01449 -0.00109 -0.00858 0.00663 0.00149 0.00892 1.99251 0.89074 0.94466 1.00218 0.93079 1.05092 0.65385 0.62227 0.53198 -0.01356 -0.01164 -0.00547 0.00255 0.00509 0.00719 1.99250 0.88833 0.90536 1.05415 0.92234 1.05609 0.60394 0.68503 0.52167 -0.01047 -0.01488 -0.00465 0.00168 0.00685 0.00546 1.99242 0.90035 1.08135 0.88855 0.90404 1.06368 0.67195 0.58793 0.44108 -0.01430 -0.01220 -0.00033 0.00037 0.00713 0.00950 1.99255 0.91841 0.95251 0.84969 1.05052 1.02098 0.51988 0.42767 0.60611 -0.00349 0.01410 -0.01233 0.01058 0.00648 0.00884 1.99251 0.89143 0.92268 1.06337 0.89177 1.04505 0.59577 0.68372 0.53114 -0.00926 -0.01537 -0.00412 0.00271 0.00674 0.00434 1.99253 0.88527 0.98830 0.91223 0.98429 1.04610 0.68663 0.52091 0.64816 -0.01473 -0.00378 -0.01300 0.00540 0.00124 0.00729 1.99175 0.77573 0.83126 0.79672 0.90356 0.90286 0.29648 0.37455 0.58730 0.00797 -0.00622 -0.01944 0.01398 0.00930 0.00471 1.99160 0.76573 0.80602 0.95877 0.80158 0.83492 0.30153 0.65514 0.37133 0.00437 -0.02293 -0.00113 0.00582 0.00748 0.00225 1.99248 0.83692 0.76206 0.77397 0.76878 0.98875 0.36225 0.26612 0.44113 -0.01068 0.00280 -0.01916 0.01558 0.00782 0.01578 1.99221 0.79898 0.88035 0.77428 0.77313 1.02962 0.44741 0.30183 0.49008 -0.01554 0.00136 -0.01985 0.01097 0.00701 0.00729 1.99164 0.76495 0.84104 0.77242 0.94612 0.86789 0.47027 0.34304 0.64555 -0.01031 0.00101 -0.02168 0.00641 0.00231 0.00733 1.99234 0.69517 0.68537 0.64538 0.69435 0.56188 0.26195 0.19491 0.29979 -0.00772 0.00495 -0.00131 0.01474 0.00707 0.01538 1.99271 0.69009 0.67482 0.67292 0.73245 0.56739 0.14771 0.24844 0.29716 0.00584 -0.01093 -0.00389 0.01753 0.01301 0.00634 1.99220 0.72651 0.67049 0.71600 0.56560 0.29748 0.13589 0.02046 0.23508 -0.00571 0.01522 -0.02076 0.04323 0.01341 0.02116 1.99192 0.72985 0.64142 0.80785 0.56918 0.44713 0.13309 0.13864 0.30820 0.00248 0.00701 -0.01938 0.01133 0.01086 0.00833 1.99221 0.68236 0.61491 0.72110 0.72862 0.67765 0.30360 0.34180 0.34534 -0.00160 -0.00572 -0.00977 0.00788 0.00588 0.01115 1.99183 0.69974 0.71257 0.72464 0.64372 0.47483 0.22594 0.08546 0.40405 -0.00098 0.00308 -0.01937 0.01119 0.00491 0.00721 1.99216 0.71206 0.56475 0.65182 0.71492 0.31919 0.25546 0.17423 0.03536 -0.02189 0.00156 0.02288 0.01210 0.02943 0.03766 1.99221 0.72622 0.69800 0.53590 0.74121 0.30171 0.07828 0.24526 0.00799 0.00097 -0.02816 0.01488 0.01067 0.04416 0.02260 1.99192 0.71860 0.71017 0.78268 0.55510 0.50799 0.23090 0.16325 0.36345 -0.00250 -0.00125 -0.02062 0.00986 0.00627 0.00473 1.99193 0.71443 0.69989 0.73411 0.65081 0.43085 0.24694 0.07520 0.30849 -0.00591 0.00436 -0.01497 0.01601 0.00685 0.01265 1.99172 0.69773 0.70706 0.73444 0.62130 0.55235 0.29165 0.23384 0.49367 -0.00535 -0.00083 -0.02287 0.00698 0.00325 0.00323 1.99183 0.72258 0.73248 0.70021 0.62623 0.37538 0.11086 0.07156 0.31327 0.00018 0.00658 -0.01960 0.01780 0.00725 0.01113 1.99192 0.70176 0.70332 0.67564 0.67805 0.58756 0.31252 0.21840 0.46822 -0.00296 0.00449 -0.01984 0.01055 0.00530 0.00466 1.99188 0.72481 0.67051 0.72016 0.60916 0.34384 0.21287 0.04685 0.34992 0.00354 0.01568 -0.02153 0.02057 0.01036 0.01768 1.99211 0.71113 0.75233 0.57644 0.69962 0.51167 0.30133 0.14901 0.27802 -0.00324 0.00199 -0.00262 0.00987 0.00337 0.01295 1.99205 0.71613 0.59338 0.68424 0.64689 0.29190 0.23433 0.11661 0.14417 -0.01416 0.00683 0.00334 0.02886 0.01865 0.03590 0.51403 0.18361 0.00394 0.00740 0.01463 0.51774 0.19683 0.00869 0.00693 0.00991 0.50690 0.17742 0.01267 0.00528 0.00742 0.53669 0.32331 0.00271 0.00257 0.00655 0.52795 0.31087 0.00247 0.00251 0.00752 0.53096 0.33154 0.00300 0.00338 0.00562 0.53035 0.33159 0.00280 0.00376 0.00578 0.52730 0.34647 0.00268 0.00896 0.00247 0.53669 0.39349 0.00273 0.00719 0.00321 0.53770 0.40151 0.00690 0.00212 0.00393 0.52459 0.32876 0.00288 0.00729 0.00370 0.53948 0.37967 0.00677 0.00245 0.00237 0.53956 0.37628 0.00288 0.00154 0.00707 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 S S O O O O O O O N N N N N 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 0.134061 0.140396 -0.480080 -0.604048 -0.613419 -0.521512 -0.362509 -0.602487 -0.646827 -0.470516 -0.482479 -0.204608 -0.479130 -0.628002 -0.064240 -0.051588 0.573740 0.212093 -0.415401 0.031169 0.498329 0.608082 -0.020568 0.128379 -0.308164 0.332266 -0.339584 0.283690 0.006012 0.500884 0.276387 0.259902 0.290312 0.128168 0.148683 0.125504 0.125733 0.112132 0.056685 0.047836 0.132784 0.069263 0.072670 -2.00000 14.0313 -9.2686 -2.5234 17.0044 -303.6135 -339.5030 -204.3009 -77.1360 -19.0897 -2.0533 -21.1410 -57.0305 78.1716 -77.1360 -19.0897 -2.0533 480.3082 -582.4594 4.9247 172.4764 216.7063 31.5604 15.1944 1.4697 -17.0275 28.1749 -18524.1407 -10486.1982 -983.2516 -1024.6526 -421.1494 -1518.9990 160.1050 -84.3193 -14.3694 -4342.0665 -2989.9096 -1407.0205 63.5992 -52.9825 -57.4038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ART ANDREA 2019-05-22T00:00:00.000 0 partial charges -2 1 Version=ES64L-G16RevA.03 State=1-A HF=-2214.1868117 RMSD=5.087e-09 Dipole=3.1595876,-3.0278156,-5.0602599 Quadrupole=23.3318099,-50.7935824,27.4617725,-63.9016727,12.2975964,5.4822342 PG=C01 [X(C16H13N5O7S2)] 0 1.902609 3.93014 2.961654 0 4.851997 -1.242812 -3.404161 0 4.440195 5.447132 -0.43769 0 3.812352 8.424298 0.744629 0 5.329188 8.070101 2.389999 0 1.066906 2.246028 -1.532034 0 1.314616 0.275228 1.149574 0 -0.732443 0.879573 2.772145 0 -0.333463 -0.921456 4.092912 0 2.856849 5.851164 1.29997 0 2.602101 2.861327 0.048618 0 2.204296 -0.283124 0.241871 0 3.959143 1.068958 -2.60836 0 5.348969 1.215411 -4.514915 0 1.753556 4.89972 1.418778 0 2.239452 4.248147 0.082298 0 3.411936 5.263181 0.175816 0 3.354911 6.707111 2.29102 0 1.996632 5.432748 4.028412 0 2.942912 6.535777 3.580916 0 4.267437 7.844302 1.759111 0 1.98475 1.963934 -0.769137 0 3.370317 7.478827 4.617292 0 2.534766 0.546875 -0.687123 0 2.972257 7.497249 5.901114 0 3.41626 0.101278 -1.774578 0 3.773015 -1.192059 -2.037841 0 4.731001 0.52539 -3.509287 0 1.052193 -0.650533 2.222747 0 -0.124885 -0.164232 3.109787 0 3.338591 2.531065 0.657528 0 6.183715 0.811016 -4.915732 0 5.412499 2.213042 -4.356534 0 0.771851 5.378057 1.379473 0 1.552412 4.434031 -0.745065 0 0.980899 5.819934 4.166164 0 2.321468 5.047495 4.998467 0 4.083867 8.222382 4.276786 0 2.264363 6.788726 6.32039 0 3.354804 8.249685 6.583709 0 3.472667 -2.091896 -1.523603 0 0.808174 -1.631156 1.798328 0 1.953384 -0.76494 2.8374