Gaussian 16 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 135 135 602 (6D, 7F) 6-31G(d,p) 144 C1[X(C19H16N5O7S3)] 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 506.42759999999976 -1 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/cephalosporins/ceftiofur_-1/chgs/Gau-19372.inp" -scrdir="/home/sgervasoni/cephalosporins/ceftiofur_-1/chgs/" 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 602 A 602 A 1136 602 3928.2134097871 50 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 0 0 0 0 0 0 506.42759999999976 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1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ|50 H 1S|2S|3PX|3PY|3PZ 1.99862 1.98839 1.98716 1.98889 1.99111 1.40352 0.84126 0.98233 1.19387 0.48939 0.15896 0.31719 0.57539 0.01325 -0.00322 -0.02083 0.01844 0.00811 0.01026 1.99863 1.98859 1.99005 1.98782 1.98877 1.42909 1.09151 0.91575 0.99274 0.46137 0.47692 0.22748 0.27083 -0.01594 0.00607 -0.00685 0.00832 0.01373 0.02385 1.99863 1.98828 1.98998 1.98845 1.98875 1.42067 1.06428 0.93905 1.02948 0.43921 0.41033 0.25730 0.22959 -0.01275 -0.00051 -0.00043 0.01006 0.01837 0.03067 1.99236 0.90503 1.06914 0.86648 0.93322 1.05529 0.64642 0.56179 0.44993 -0.01399 -0.01061 -0.00141 0.00073 0.00781 0.00987 1.99250 0.89207 0.95037 0.89069 1.03450 1.05348 0.59932 0.52873 0.66554 -0.01064 -0.00443 -0.01425 0.00675 0.00292 0.00444 1.99247 0.88995 0.89701 0.97744 1.00352 1.06053 0.53361 0.62847 0.63507 -0.00545 -0.01275 -0.01174 0.00462 0.00567 0.00401 1.99243 0.90226 1.04740 0.95471 0.86960 1.06193 0.61919 0.48806 0.57175 -0.01146 -0.00472 -0.01120 0.00833 0.00289 0.00731 1.99250 0.91492 1.09540 1.00461 0.76933 0.99183 0.64846 0.56970 0.36630 -0.01248 -0.00730 0.01999 0.00459 0.00821 0.01425 1.99249 0.90434 0.91819 1.02514 0.92339 1.06124 0.59203 0.61847 0.45059 -0.01174 -0.01194 -0.00164 0.00151 0.00771 0.00803 1.99229 0.90813 0.97847 0.90049 1.03102 1.00845 0.57712 0.44875 0.55964 -0.00572 0.00575 -0.00430 0.00525 0.00741 0.01087 1.99176 0.77588 0.81684 0.94243 0.76797 0.91433 0.29417 0.63231 0.32825 0.01191 -0.02599 -0.00276 0.00834 0.01442 0.00435 1.99162 0.76635 0.80715 0.79543 0.95979 0.83794 0.29873 0.36086 0.67769 0.00314 -0.00080 -0.02436 0.00906 0.00519 0.00295 1.99251 0.84033 0.75769 0.85262 0.68749 1.01760 0.44074 0.41518 0.19615 -0.01918 -0.01922 0.00674 0.00615 0.01562 0.02133 1.99221 0.79654 0.77875 0.78607 0.86585 1.03034 0.47655 0.40152 0.36662 -0.01586 -0.00676 -0.00851 0.00681 0.00751 0.00736 1.99163 0.76434 0.94181 0.81565 0.80451 0.86728 0.63900 0.41411 0.40127 -0.01899 -0.00590 -0.00820 0.00534 0.00352 0.00921 1.99235 0.69461 0.68232 0.67894 0.66304 0.55607 0.25993 0.30481 0.20003 -0.00479 -0.00263 0.00398 0.00501 0.01290 0.01858 1.99272 0.69015 0.71074 0.67808 0.69419 0.57318 0.19577 0.24596 0.26035 0.00133 -0.00173 -0.00878 0.01599 0.01288 0.00781 1.99218 0.72805 0.67622 0.52817 0.74876 0.28458 0.12130 0.27172 -0.01975 -0.00260 -0.02762 0.02166 0.01095 0.04430 0.02028 1.99192 0.72676 0.65701 0.60101 0.76977 0.45150 0.06850 0.30207 0.17937 0.00606 -0.01873 0.00107 0.01177 0.01327 0.00639 1.99194 0.69867 0.72081 0.64016 0.70675 0.48344 0.16763 0.37890 0.16889 0.00320 -0.01886 -0.00186 0.00591 0.01070 0.00573 1.99224 0.68607 0.61718 0.72292 0.72207 0.66592 0.29593 0.35106 0.32778 -0.00371 -0.00894 -0.00470 0.00798 0.00669 0.01052 1.99224 0.69116 0.71250 0.62018 0.73225 0.66326 0.30705 0.32605 0.32444 -0.00347 -0.00515 -0.00887 0.00703 0.00975 0.00699 1.99211 0.71393 0.64272 0.64796 0.64413 0.30279 0.12150 0.15069 0.19030 0.00411 0.00224 -0.00085 0.02701 0.02183 0.02758 1.99219 0.72263 0.70566 0.74444 0.53013 0.32182 0.04405 0.05698 0.26703 0.01494 0.01914 -0.02895 0.02894 0.01882 0.01243 1.99195 0.71943 0.63439 0.69649 0.74512 0.41906 0.31480 0.20743 0.07352 -0.01822 -0.00281 0.00610 0.00652 0.01167 0.01588 1.99179 0.71900 0.64179 0.67029 0.75356 0.36810 0.27574 0.14266 0.10070 -0.01391 -0.00279 0.00452 0.00933 0.01074 0.01579 1.99224 0.72064 0.55559 0.67945 0.71423 0.48297 0.30856 0.22826 0.08532 -0.02012 0.00014 0.01616 0.00762 0.02224 0.02588 1.99185 0.71729 0.65092 0.71687 0.67426 0.41914 0.31785 0.12312 0.07859 -0.01748 0.00186 0.00111 0.00832 0.01446 0.02040 1.99197 0.70599 0.67387 0.69319 0.67745 0.61711 0.42132 0.33891 0.23921 -0.01527 -0.00573 0.00080 0.00474 0.00795 0.01011 1.99189 0.72517 0.61742 0.66876 0.71161 0.34751 0.28963 0.17237 0.14366 -0.01374 0.00125 0.00833 0.01092 0.01859 0.02112 1.99190 0.71040 0.62166 0.70469 0.75723 0.51257 0.36769 0.22731 0.22848 -0.01849 -0.00728 0.00264 0.00541 0.00614 0.01037 1.99187 0.70575 0.63701 0.71454 0.74150 0.52193 0.39439 0.25939 0.18233 -0.01884 -0.00281 -0.00042 0.00508 0.00594 0.00920 1.99182 0.71530 0.64056 0.62186 0.76158 0.43692 0.34365 0.15661 0.16054 -0.01948 -0.00012 0.00032 0.01060 0.01169 0.01935 1.99188 0.70304 0.72710 0.71352 0.61524 0.52880 0.29140 0.27058 0.18502 -0.00547 -0.00726 -0.00336 0.00624 0.00903 0.01451 0.53656 0.31838 0.00213 0.00577 0.00395 0.52649 0.29910 0.00431 0.00574 0.00248 0.53028 0.32643 0.00256 0.00459 0.00490 0.52529 0.30875 0.00418 0.00587 0.00239 0.51180 0.18018 0.00596 0.01246 0.00753 0.52014 0.29070 0.00241 0.00483 0.00603 0.52672 0.32458 0.00405 0.00251 0.00625 0.51672 0.28954 0.00543 0.00666 0.00199 0.52982 0.32313 0.00345 0.00266 0.00743 0.53420 0.36147 0.00319 0.00582 0.00451 0.53641 0.34628 0.00438 0.00449 0.00444 0.53676 0.34014 0.00267 0.00380 0.00487 0.53619 0.34627 0.00306 0.00675 0.00166 0.53642 0.34480 0.00764 0.00223 0.00160 0.51488 0.18748 0.00718 0.00648 0.01191 0.50898 0.18530 0.00768 0.00805 0.00965 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 45 46 47 48 49 50 S 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 C C C H H H H H H H H H H H H H H H H 0.057897 0.151298 0.210596 -0.472055 -0.591995 -0.602424 -0.498486 -0.380319 -0.477793 -0.423615 -0.474210 -0.490734 -0.211762 -0.484998 -0.624589 -0.065147 -0.068649 0.601778 0.232250 0.037982 -0.389003 -0.375431 0.511935 0.549752 0.178670 0.312691 0.180809 0.281448 -0.361619 0.285520 -0.120709 -0.146854 0.148799 -0.040250 0.133208 0.161879 0.131242 0.153525 0.282070 0.175887 0.135887 0.179656 0.133519 0.090805 0.104001 0.111747 0.106079 0.107304 0.272064 0.280342 -1.00000 4.4809 14.3833 6.4146 16.3739 -268.5169 -228.1328 -240.8025 -4.2448 -17.0915 -40.4226 -22.6995 17.6846 5.0149 -4.2448 -17.0915 -40.4226 -32.9500 240.9827 94.4316 47.0313 235.5123 -48.6425 126.5872 124.3863 65.6127 28.0069 -25017.9749 -5463.7730 -4045.9558 -32.1923 0.2745 32.9760 -531.9770 97.5391 -224.5326 -3988.7240 -4589.5245 -1714.5305 -327.1413 -446.7620 15.2117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALILEO SGERVASONI 2025-12-03T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2728.5274532 RMSD=5.523e-09 Dipole=1.4930058,-4.6648108,-4.1844792 Quadrupole=-17.8689642,30.6847339,-12.8157697,5.8729889,10.2604938,-21.4033495 PG=C01 [X(C19H16N5O7S3)] 0 -0.091 1.327 -1.592 0 -4.449 0.333 0.536 0 4.355 -3.016 2.492 0 1.289 0.988 2.638 0 -1.087 2.949 3.427 0 -2.857 1.587 3.052 0 4.776 1.683 -0.019 0 4.958 0.261 -2.692 0 -5.095 0.949 -1.996 0 -6.477 -1.355 -2.49 0 -0.002 2.16 0.999 0 2.683 0.775 -0.208 0 5.106 -0.843 -1.854 0 5.314 -2.866 0.07 0 5.849 -4.889 1.163 0 0.652 2.384 -0.29 0 1.983 1.894 0.357 0 1.104 1.581 1.597 0 -1.388 2.098 1.241 0 -2.23 2.014 0.184 0 -1.803 1.928 -1.269 0 -3.723 2.033 0.365 0 -1.817 2.216 2.72 0 4.044 0.736 -0.282 0 4.612 -0.618 -0.684 0 4.662 -1.671 0.336 0 -5.194 0.128 -1.094 0 -5.932 -1.125 -1.25 0 4.083 -1.562 1.575 0 5.242 -3.669 1.095 0 -6.228 -2.176 -0.415 0 -6.993 -3.1 -1.181 0 -7.111 -2.549 -2.427 0 5.512 -0.043 -3.975 0 0.631 3.428 -0.609 0 2.704 2.698 0.515 0 -1.925 2.9 -1.76 0 -2.457 1.229 -1.799 0 2.167 -0.077 -0.384 0 -4.013 2.539 1.281 0 -4.226 2.472 -0.5 0 3.498 -0.754 1.992 0 -5.936 -2.274 0.62 0 -7.401 -4.044 -0.853 0 -7.596 -2.875 -3.334 0 5.361 0.855 -4.576 0 4.993 -0.89 -4.436 0 6.581 -0.264 -3.899 0 5.466 -5.574 1.8 0 6.135 -5.268 0.269