Gaussian 16 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 96 96 474 (6D, 7F) 6-31G(d,p) 126 C1[X(C17H19N2O5S)] 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 344.25729999999976 -1 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/pheneticillin_-1/chgs/Gau-34994.inp" -scrdir="/home/sgervasoni/pheneticillin_-1/chgs/" NProcShared=64 Mem=54Gb #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 474 A 474 A 857 474 2349.3665056621 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 0 344.25729999999976 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-0.00587 -0.00864 0.00433 0.00511 0.00593 1.99207 0.71899 0.76427 0.64801 0.60890 0.39709 0.09179 0.06141 0.32936 0.00114 0.00877 -0.02220 0.01913 0.00829 0.01400 1.99188 0.70668 0.74062 0.73881 0.61379 0.49293 0.21360 0.20565 0.42249 -0.00067 -0.00060 -0.02163 0.01017 0.00324 0.00593 1.99189 0.70873 0.73429 0.74526 0.61116 0.51039 0.21408 0.19049 0.41847 -0.00091 -0.00101 -0.02209 0.00997 0.00513 0.00467 1.99193 0.71377 0.75043 0.73499 0.57960 0.51867 0.18347 0.23329 0.39758 -0.00158 -0.00242 -0.02241 0.01215 0.00604 0.00491 1.99193 0.71249 0.73459 0.74744 0.58582 0.51317 0.22345 0.18504 0.39860 -0.00058 -0.00102 -0.02175 0.00998 0.00318 0.00688 1.99189 0.70824 0.74566 0.72948 0.60475 0.50214 0.18921 0.20842 0.41483 -0.00146 -0.00174 -0.02154 0.01157 0.00564 0.00350 0.53792 0.31970 0.00296 0.00282 0.00617 0.53566 0.34684 0.00240 0.00383 0.00549 0.52696 0.30237 0.00280 0.00233 0.00743 0.53092 0.34454 0.00245 0.00240 0.00706 0.53510 0.37761 0.00242 0.00683 0.00263 0.52337 0.31775 0.00579 0.00418 0.00228 0.53452 0.37811 0.00293 0.00636 0.00260 0.53192 0.36226 0.00502 0.00292 0.00393 0.51811 0.31371 0.00531 0.00504 0.00218 0.51371 0.18964 0.00469 0.00729 0.01417 0.54099 0.35666 0.00172 0.00277 0.00706 0.52687 0.32561 0.00258 0.00250 0.00680 0.52905 0.34066 0.00675 0.00262 0.00263 0.53035 0.34505 0.00451 0.00309 0.00435 0.53572 0.34464 0.00815 0.00209 0.00315 0.53609 0.36921 0.00356 0.00582 0.00355 0.53799 0.35550 0.00397 0.00561 0.00329 0.54015 0.37682 0.00781 0.00214 0.00292 0.53975 0.37865 0.00307 0.00692 0.00300 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 N N 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 H H H -0.019312 -0.496415 -0.626667 -0.604250 -0.514877 -0.531640 -0.387803 -0.508427 -0.059592 -0.121899 0.013446 -0.046455 0.566688 -0.293138 -0.310164 0.551722 0.576136 0.100696 -0.325816 0.358978 -0.122887 -0.120511 -0.100421 -0.089206 -0.090605 0.130417 0.105780 0.158115 0.112632 0.075392 0.146630 0.075488 0.093949 0.155661 0.270499 0.090797 0.135653 0.118304 0.112665 0.106246 0.081772 0.093643 0.070166 0.068611 -1.00000 -15.2563 8.6180 4.1335 18.0030 -264.1916 -175.5320 -165.2032 38.3327 2.1352 -4.1358 -62.5493 26.1103 36.4390 38.3327 2.1352 -4.1358 -480.2878 26.5195 4.1286 -103.4521 193.6479 39.3738 -1.9144 10.9974 7.7545 -24.2580 -16633.3825 -2369.6569 -919.0036 1142.7833 239.4210 55.0314 -33.5083 29.5778 -11.7431 -3088.9119 -2724.5950 -555.0808 -84.7085 4.5878 31.5298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-1543.1460517 RMSD=5.914e-09 Dipole=-6.0271065,1.9158668,3.189263 Quadrupole=-45.0056503,22.6851348,22.3205156,25.3924242,16.6322809,-4.5075981 PG=C01 [X(C17H19N2O5S1)] 0 2.455 0.749 1.809 0 0.785 -1.781 -1.158 0 5.61 -2.2 -0.377 0 4.913 -0.741 -1.966 0 -1.879 1.943 -0.797 0 -3.989 1.284 0.892 0 2.517 -0.257 -0.609 0 -0.458 0.683 0.474 0 2.076 0.994 0.027 0 3.989 -0.26 1.335 0 3.582 -1.037 0.031 0 0.625 0.685 -0.464 0 1.23 -0.695 -0.849 0 5.155 0.713 1.095 0 4.325 -1.23 2.469 0 4.823 -1.352 -0.878 0 -1.642 1.319 0.231 0 -2.657 1.235 1.39 0 -2.496 2.44 2.315 0 -4.509 0.199 0.231 0 -3.803 -0.973 -0.066 0 -5.854 0.32 -0.145 0 -4.455 -2.014 -0.736 0 -6.488 -0.724 -0.811 0 -5.793 -1.901 -1.111 0 2.54 1.904 -0.356 0 3.141 -1.998 0.321 0 0.326 1.292 -1.32 0 4.956 1.394 0.263 0 5.348 1.306 1.992 0 6.055 0.14 0.855 0 4.648 -0.699 3.369 0 3.468 -1.861 2.723 0 5.139 -1.874 2.123 0 -0.337 0.165 1.334 0 -2.505 0.306 1.956 0 -2.648 3.365 1.753 0 -1.495 2.454 2.755 0 -3.232 2.388 3.12 0 -2.759 -1.088 0.2 0 -6.382 1.237 0.097 0 -3.9 -2.919 -0.965 0 -7.531 -0.619 -1.097 0 -6.288 -2.715 -1.63