Gaussian 16 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 110 110 514 (6D, 7F) 6-31G(d,p) 126 C1[X(C16H15N4O8S)] 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 408.25819999999976 -1 1 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g16 Output=mol.log NProcShared=12 Mem=12Gb #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 514 A 514 A 941 514 2852.6341680845 44 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 0 408.25819999999976 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 O 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 C 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 H 1S|2S|3PX|3PY|3PZ|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|44 H 1S|2S|3PX|3PY|3PZ 1.99862 1.98838 1.98764 1.98825 1.99130 1.40253 0.87754 0.95161 1.18707 0.49183 0.19596 0.28038 0.58726 0.01570 0.00546 -0.02113 0.00883 0.00562 0.01133 1.99235 0.90688 1.08721 0.88905 0.89276 1.04336 0.65551 0.48951 0.51142 -0.01474 -0.00329 -0.00449 0.00427 0.00357 0.00833 1.99229 0.89338 0.89622 1.03117 0.99641 1.00232 0.46807 0.62730 0.58436 0.00723 -0.00934 -0.00391 0.00504 0.00641 0.00441 1.99251 0.89175 0.96844 0.94692 0.96063 1.05270 0.65582 0.54013 0.60311 -0.01375 -0.00644 -0.01063 0.00530 0.00227 0.00784 1.99249 0.88968 0.90513 1.08309 0.89142 1.05829 0.57541 0.70225 0.52336 -0.00864 -0.01612 -0.00386 0.00185 0.00750 0.00386 1.99231 0.89596 1.09271 0.89130 0.89619 1.07742 0.66749 0.56845 0.47497 -0.01431 -0.00992 -0.00233 0.00168 0.00559 0.00837 1.99226 0.90631 0.85404 1.01360 1.04237 1.01928 0.40648 0.62168 0.56573 0.00944 -0.01109 -0.00716 0.00766 0.01338 0.00603 1.99250 0.91524 0.96560 1.06373 0.84206 0.99625 0.52949 0.61886 0.41872 -0.00335 -0.00915 0.01396 0.00729 0.01367 0.00601 1.99248 0.89711 1.02401 0.94088 0.91871 1.04445 0.63370 0.62122 0.45955 -0.01134 -0.01226 -0.00201 0.00136 0.00810 0.00795 1.99176 0.77615 0.82615 0.83017 0.87223 0.90839 0.28786 0.44677 0.52024 0.00905 -0.01138 -0.01622 0.01280 0.01165 0.00443 1.99160 0.76109 0.79556 0.92962 0.84640 0.87034 0.29192 0.60972 0.42938 0.00536 -0.02095 -0.00771 0.00623 0.00724 0.00387 1.99241 0.82860 0.86680 0.69319 0.76330 1.02578 0.39297 0.40796 0.29673 -0.01586 -0.01514 0.00406 0.00984 0.01824 0.01187 1.99161 0.76289 0.81970 0.96750 0.78674 0.84608 0.42297 0.70138 0.35480 -0.00562 -0.02161 -0.00121 0.00113 0.00384 0.00552 1.99234 0.69563 0.67952 0.63516 0.70912 0.55352 0.25500 0.21027 0.29456 -0.00797 0.00516 0.00137 0.01318 0.00915 0.01231 1.99271 0.68998 0.68020 0.67669 0.72540 0.56970 0.14942 0.25632 0.29451 0.00497 -0.01102 -0.00715 0.01790 0.01465 0.00861 1.99219 0.72670 0.67231 0.65020 0.62971 0.28886 0.13966 0.10852 0.13984 -0.00832 0.00269 -0.00413 0.03263 0.02671 0.01715 1.99193 0.72933 0.64282 0.79116 0.58705 0.44903 0.10316 0.12473 0.33494 0.00396 0.00620 -0.02100 0.01212 0.00971 0.00959 1.99185 0.69745 0.70280 0.72294 0.65265 0.47856 0.21476 0.12762 0.40477 -0.00027 0.00331 -0.02072 0.01115 0.00397 0.00763 1.99224 0.68672 0.60244 0.72367 0.73264 0.66343 0.28091 0.33745 0.34960 -0.00111 -0.00511 -0.00763 0.00643 0.00626 0.00902 1.99219 0.70378 0.67731 0.75119 0.61249 0.52774 0.23548 0.29734 0.16836 -0.00316 -0.00772 -0.00590 0.00848 0.01483 0.01574 1.99212 0.71288 0.59260 0.67255 0.66731 0.30861 0.21829 0.12437 0.11988 -0.01431 0.00560 0.00999 0.02439 0.02148 0.03476 1.99204 0.72523 0.70620 0.57089 0.69949 0.28543 0.05261 0.24332 0.05683 0.00187 -0.01945 0.00831 0.01759 0.03820 0.01817 1.99198 0.71553 0.73085 0.62290 0.72230 0.43363 0.18420 0.33267 0.01668 0.00366 -0.02050 0.00099 0.00825 0.01741 0.01026 1.99185 0.71256 0.67263 0.65348 0.71687 0.40238 0.06475 0.35851 0.08925 0.00717 -0.02113 -0.00037 0.01008 0.02291 0.00988 1.99173 0.72689 0.64398 0.56195 0.73817 0.15780 0.10523 0.22704 -0.00972 0.00717 -0.02276 0.02012 0.01686 0.04152 0.03219 1.99192 0.71267 0.73240 0.60130 0.74632 0.51677 0.16841 0.39057 0.24868 -0.00248 -0.02104 0.00005 0.00640 0.01002 0.00531 1.99188 0.70527 0.73342 0.62135 0.73989 0.52634 0.21906 0.41927 0.20098 -0.00062 -0.02151 -0.00016 0.00472 0.01048 0.00515 1.99184 0.71550 0.65345 0.64631 0.72440 0.43263 0.11390 0.38409 0.16137 0.00382 -0.02208 -0.00157 0.00824 0.02396 0.00942 1.99189 0.70330 0.72331 0.74183 0.59033 0.53905 0.27638 0.31165 0.16491 -0.01053 -0.01105 -0.00246 0.01163 0.01348 0.01170 0.50400 0.17518 0.00401 0.00837 0.01436 0.51442 0.19399 0.01380 0.00802 0.00367 0.51317 0.19125 0.00582 0.00772 0.01199 0.53672 0.32196 0.00239 0.00205 0.00740 0.52741 0.30391 0.00262 0.00377 0.00612 0.53012 0.32234 0.00275 0.00248 0.00679 0.53018 0.33649 0.00272 0.00542 0.00406 0.52232 0.29747 0.00264 0.00797 0.00278 0.53753 0.34936 0.00220 0.00442 0.00519 0.52525 0.32219 0.00489 0.00377 0.00568 0.53403 0.36275 0.00475 0.00292 0.00581 0.53630 0.34740 0.00647 0.00388 0.00298 0.53710 0.34008 0.00481 0.00338 0.00317 0.53429 0.32890 0.00289 0.00599 0.00266 0.53452 0.33113 0.00552 0.00449 0.00153 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 S O O O O O O O O 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 H H 0.045825 -0.461712 -0.501347 -0.596591 -0.605704 -0.545871 -0.440032 -0.370896 -0.523919 -0.470045 -0.519656 -0.280736 -0.635719 -0.058325 -0.062898 0.585299 0.225273 0.001532 -0.376961 0.011858 0.509485 0.603282 0.229213 0.309185 0.761837 -0.107293 -0.155533 0.154712 -0.055422 0.294080 0.266100 0.270049 0.129482 0.156174 0.135524 0.121125 0.166822 0.101302 0.138222 0.089734 0.102981 0.111460 0.125278 0.122826 -1.00000 14.2473 -11.9074 -4.5153 19.1092 -229.6732 -217.9476 -169.9924 27.9324 39.4587 -7.7890 -23.8022 -12.0765 35.8786 27.9324 39.4587 -7.7890 349.2086 -122.6546 17.8966 110.5030 -151.1080 -220.2677 29.9277 -34.1511 -13.7161 -12.6707 -19229.2453 -2701.0878 -1501.7954 237.6799 1443.9282 353.2502 -74.6264 313.4436 -55.9990 -4173.9728 -3411.2515 -682.2565 154.0952 175.8413 46.7323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GECKO GMALLOCI 2021-12-10T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1837.7189238 RMSD=8.445e-09 Dipole=6.1935429,1.7165649,-3.9007199 Quadrupole=-21.3467974,24.1994974,-2.8527,-30.2490814,20.9334607,-0.4073003 PG=C01 [X(C16H15N4O8S1)] 0 -0.685309 -0.072457 -1.633741 0 -0.736988 -0.99214 2.735847 0 -5.385886 -0.114933 -1.94658 0 -3.854377 -0.085093 2.694343 0 -4.519224 -1.989827 1.661909 0 2.800903 1.773501 1.285264 0 6.323335 -0.346115 0.211425 0 4.625363 -2.258087 -0.191916 0 -6.885759 -1.674472 -2.671848 0 -1.764511 0.063709 0.857809 0 1.492918 0.01644 0.65489 0 3.58733 -1.438237 0.169335 0 -7.007847 0.514907 -3.346367 0 -0.878213 0.804696 -0.036809 0 0.256637 0.631516 1.024863 0 -0.775651 -0.257678 1.773929 0 -3.007781 -0.508834 0.533651 0 -3.36345 -0.591393 -0.770279 0 -2.505894 -0.131578 -1.936432 0 -4.692946 -1.151553 -1.187714 0 -3.879524 -0.911499 1.751999 0 2.695602 0.630531 0.84448 0 3.903596 -0.214246 0.462636 0 5.209986 0.421192 0.474245 0 -6.471191 -0.52389 -2.645257 0 5.606737 1.723087 0.696783 0 7.022887 1.751509 0.564061 0 7.401615 0.473084 0.272216 0 4.115128 -3.567967 -0.484242 0 1.515576 -0.941215 0.32647 0 -7.934566 0.376344 -3.718568 0 -6.746388 1.457125 -3.097533 0 -1.210207 1.829284 -0.22012 0 0.482438 1.567191 1.539642 0 -2.826493 0.852296 -2.293819 0 -2.62872 -0.82434 -2.774925 0 -5.288918 -1.446063 -0.326415 0 -4.568206 -2.02013 -1.843619 0 4.94774 2.541618 0.930539 0 7.673364 2.606925 0.672275 0 8.356683 0.00581 0.087487 0 4.987371 -4.157804 -0.767595 0 3.63778 -4.003159 0.398332 0 3.402069 -3.529362 -1.312682