Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 111 111 508 (6D, 7F) 6-31G(d,p) 126 C1[X(C16H16N3O7S2)] 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 410.31709999999975 -1 1 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g16 Output=mol.log NProcShared=64 Mem=64Gb #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 508 A 508 A 944 508 2948.3291360190 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 0 410.31709999999975 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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 H 1S|2S|3PX|3PY|3PZ|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 1.98830 1.98796 1.99079 1.98845 1.39738 0.92202 1.14365 0.96774 0.48120 0.24911 0.53773 0.29476 0.01143 -0.01920 0.00118 0.00811 0.01196 0.01305 1.99863 1.98830 1.98917 1.98846 1.98933 1.42782 1.00230 0.97003 1.03953 0.44013 0.32913 0.19287 0.31579 -0.00552 0.01171 -0.00149 0.01433 0.01947 0.01251 1.99234 0.89396 1.12509 0.82042 0.96816 1.02958 0.67601 0.39391 0.56404 -0.01436 0.01229 -0.00751 0.00361 0.00395 0.01096 1.99237 0.90944 1.04962 0.91298 0.90074 1.05100 0.61878 0.54704 0.46799 -0.01293 -0.00840 -0.00209 0.00324 0.00672 0.00756 1.99229 0.89370 0.83683 1.01124 1.07521 1.00258 0.40121 0.59800 0.67965 0.01296 -0.00800 -0.01411 0.01085 0.00432 0.00380 1.99252 0.89292 0.91124 0.98444 0.97861 1.05238 0.63769 0.57981 0.57239 -0.01296 -0.00947 -0.00872 0.00383 0.00435 0.00801 1.99242 0.90281 1.06532 0.88930 0.91468 1.07005 0.63990 0.56754 0.44323 -0.01318 -0.01109 -0.00192 0.00163 0.00729 0.00861 1.99250 0.89025 0.89887 0.89156 1.08808 1.05872 0.62349 0.46898 0.70344 -0.01194 -0.00067 -0.01624 0.00764 0.00051 0.00538 1.99248 0.89719 1.08186 0.89456 0.90696 1.04488 0.67432 0.43304 0.60631 -0.01375 0.00056 -0.01177 0.00685 0.00023 0.00968 1.99173 0.77581 0.84331 0.87038 0.82038 0.90540 0.34085 0.50269 0.42848 0.00554 -0.01122 -0.01002 0.01010 0.01010 0.00684 1.99164 0.76210 0.80541 0.93940 0.81817 0.86836 0.32513 0.64872 0.42833 0.00306 -0.02137 -0.00703 0.00560 0.00768 0.00329 1.99161 0.76276 0.78972 0.78948 0.99510 0.84618 0.36204 0.36222 0.75522 -0.00184 -0.00342 -0.02429 0.00595 0.00259 0.00302 1.99303 0.69507 0.67012 0.63394 0.69293 0.50398 0.12772 0.11840 0.18883 0.00229 0.00747 -0.00570 0.01959 0.02011 0.02118 1.99235 0.69609 0.70655 0.69636 0.62584 0.54878 0.28873 0.28373 0.19594 -0.00452 -0.00089 0.00576 0.00820 0.00929 0.01502 1.99217 0.72869 0.66209 0.61181 0.68515 0.26039 0.11591 0.19408 0.04280 0.00306 -0.01432 0.00819 0.01585 0.03316 0.02203 1.99191 0.73191 0.63548 0.59642 0.78957 0.42981 0.16610 0.26648 0.12573 -0.00132 -0.01552 0.00555 0.01176 0.01091 0.00976 1.99183 0.69540 0.71316 0.66940 0.70260 0.47536 0.29426 0.34428 0.11607 -0.00444 -0.01582 0.00206 0.00588 0.00885 0.00881 1.99225 0.68859 0.60491 0.72651 0.72505 0.66314 0.29006 0.34279 0.33084 -0.00396 -0.00937 -0.00398 0.00926 0.00586 0.01015 1.99219 0.70340 0.58721 0.67576 0.77811 0.52868 0.17423 0.20162 0.32444 0.00021 -0.00787 -0.00688 0.01729 0.00700 0.01284 1.99200 0.72755 0.68928 0.55216 0.72445 0.28504 0.07514 0.25189 0.02920 0.00541 -0.02461 0.01211 0.01456 0.03556 0.02022 1.99215 0.71245 0.54180 0.72566 0.66627 0.31271 0.29447 0.02395 0.14176 -0.02923 0.02380 0.00672 0.02812 0.00884 0.04461 1.99191 0.69840 0.73351 0.64979 0.67160 0.53937 0.29835 0.23499 0.23784 -0.01042 -0.00367 -0.00934 0.00602 0.01608 0.01624 1.99226 0.68595 0.71183 0.70913 0.70472 0.61306 0.30097 0.30633 0.28565 -0.00938 -0.00550 -0.00806 0.01084 0.00953 0.00705 1.99199 0.70793 0.63809 0.74530 0.64468 0.53876 0.32849 0.23051 0.28428 -0.01047 0.00349 -0.00482 0.00871 0.00724 0.00782 1.99188 0.71011 0.66407 0.72169 0.68984 0.48788 0.33365 0.20133 0.27452 -0.01356 -0.00345 -0.00850 0.00756 0.00638 0.00893 1.99173 0.72696 0.66355 0.73850 0.54207 0.15749 0.06494 -0.00701 0.26370 0.00300 0.01745 -0.02997 0.05892 0.01605 0.02959 1.99186 0.71061 0.66030 0.72529 0.68838 0.48650 0.32143 0.21529 0.25593 -0.01301 -0.00115 -0.00903 0.00671 0.00528 0.00860 1.99195 0.70464 0.67580 0.65092 0.71095 0.59894 0.38495 0.25108 0.33582 -0.01228 0.00074 -0.00703 0.00663 0.00713 0.00678 0.51382 0.18438 0.00506 0.00820 0.01315 0.51309 0.19083 0.00390 0.01375 0.00788 0.51422 0.19335 0.01261 0.00509 0.00780 0.53582 0.31706 0.00349 0.00631 0.00198 0.52983 0.31763 0.00411 0.00555 0.00236 0.52973 0.33328 0.00267 0.00476 0.00480 0.52306 0.29483 0.00179 0.00315 0.00829 0.53835 0.35200 0.00186 0.00549 0.00440 0.53687 0.35299 0.00596 0.00225 0.00349 0.53760 0.35834 0.00529 0.00202 0.00423 0.53678 0.33468 0.00254 0.00556 0.00321 0.53485 0.34639 0.00352 0.00262 0.00582 0.52698 0.32021 0.00421 0.00516 0.00279 0.53515 0.37142 0.00442 0.00246 0.00638 0.53561 0.37214 0.00272 0.00762 0.00295 0.53019 0.34452 0.00551 0.00313 0.00488 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 S O O O O O O O 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 H 0.025763 0.277487 -0.472464 -0.444074 -0.500560 -0.587034 -0.476594 -0.600577 -0.523397 -0.490369 -0.578482 -0.636329 0.311035 -0.067219 0.638961 0.245460 -0.007704 -0.372081 0.011760 0.610044 0.505907 -0.070648 -0.314377 -0.121991 -0.072340 0.763016 -0.052992 -0.307001 0.275390 0.270543 0.266932 0.135349 0.140520 0.124758 0.168880 0.097899 0.098444 0.092522 0.117232 0.106802 0.140639 0.080174 0.078949 0.111769 -1.00000 6.4117 6.1008 -14.1721 16.7086 -211.6006 -182.5612 -216.1525 -32.8764 12.4106 1.4940 -8.1625 20.8769 -12.7144 -32.8764 12.4106 1.4940 -151.6315 68.9914 -85.5328 75.6591 142.7490 -50.0269 64.9515 3.8245 -21.9587 -25.7043 -15853.9082 -2659.9355 -2349.4544 -1115.7610 321.8725 -146.9045 33.5848 227.9244 63.3723 -3489.3975 -3366.5123 -856.6720 -142.1857 17.1663 -22.3643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-WATSON GMALLOCI 2021-10-25T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2106.5848637 RMSD=8.651e-09 Dipole=2.6967152,1.973888,-5.6608042 Quadrupole=-8.9014795,18.1852944,-9.283815,-22.5797136,10.4181471,-0.9616973 PG=C01 [X(C16H16N3O7S2)] 0 -0.884887 0.753993 -2.121701 0 5.87114 -1.048536 0.565612 0 1.267576 2.956388 0.528424 0 0.698773 0.327254 2.242604 0 -5.288133 -0.068478 -0.575859 0 -2.382128 0.59178 3.044227 0 3.579986 1.051892 0.816122 0 -2.765812 -1.551905 2.410849 0 -6.678111 -1.877824 -0.602979 0 -0.956929 0.828227 0.609429 0 1.891167 1.028809 -0.727816 0 -7.430337 0.223079 -1.136804 0 0.887883 1.699384 0.070506 0 -0.561958 1.630965 -0.543997 0 0.2771 0.836221 1.229384 0 -2.127846 0.071714 0.764366 0 -2.913771 -0.151295 -0.314922 0 -2.645112 0.371476 -1.711599 0 -4.183092 -0.944381 -0.19995 0 3.158923 0.744182 -0.292219 0 -2.450923 -0.351272 2.222605 0 1.626629 3.898148 -0.489813 0 4.050297 0.060173 -1.33572 0 4.798691 -1.134455 -0.815887 0 4.808588 -2.396534 -1.350944 0 -6.485718 -0.678196 -0.745368 0 5.67417 -3.303504 -0.663928 0 6.321973 -2.718184 0.387111 0 1.606346 0.661702 -1.625604 0 -7.244928 1.207401 -1.01547 0 -8.391243 -0.076476 -1.077905 0 -1.052816 2.606777 -0.562448 0 -3.240794 1.266488 -1.916787 0 -2.938875 -0.380129 -2.450956 0 -4.329324 -1.315926 0.812662 0 -4.18091 -1.795738 -0.889473 0 2.51468 3.573963 -1.040611 0 0.803237 4.058488 -1.196542 0 1.840956 4.833116 0.028565 0 3.475849 -0.249499 -2.212908 0 4.751248 0.834203 -1.676766 0 4.217937 -2.667194 -2.219614 0 5.80249 -4.343131 -0.942949 0 7.017176 -3.165334 1.084281