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(C16H19N3O5S)] 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 346.25329999999974 0 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/cephalosporins/cefroxadine_0/chgs/Gau-16448.inp" -scrdir="/home/sgervasoni/cephalosporins/cefroxadine_0/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 474 A 474 A 857 474 2407.8350042150 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 0 346.25329999999974 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0.70613 0.70179 0.58681 0.32538 0.26788 0.29510 -0.01035 -0.00278 -0.00831 0.00533 0.01231 0.00938 1.99201 0.71752 0.52677 0.74424 0.76593 0.55225 0.39753 0.23115 0.19341 -0.02457 -0.00128 -0.00072 0.00382 0.00616 0.01414 1.99221 0.68588 0.71870 0.68977 0.72154 0.58769 0.33662 0.21804 0.30050 -0.00970 -0.00238 -0.00742 0.00399 0.01178 0.00847 1.99191 0.70892 0.57943 0.70405 0.77255 0.51063 0.42752 0.17577 0.19537 -0.02459 -0.00150 0.00018 0.00283 0.00560 0.01335 1.99191 0.71011 0.56573 0.73357 0.75396 0.51588 0.41333 0.21744 0.16404 -0.02465 -0.00007 0.00090 0.00136 0.00745 0.01114 1.99189 0.69878 0.67915 0.71984 0.65102 0.54226 0.26327 0.28301 0.22362 -0.00756 -0.01169 -0.00755 0.00993 0.01512 0.01724 0.50683 0.17098 0.00364 0.01117 0.01133 0.49508 0.13428 0.00550 0.00969 0.00826 0.49815 0.12853 0.00989 0.00570 0.00780 0.46621 0.15146 0.00806 0.00994 0.00776 0.53426 0.30729 0.00242 0.00217 0.00725 0.52791 0.29100 0.00179 0.00587 0.00476 0.52550 0.31487 0.00221 0.00679 0.00310 0.53040 0.31683 0.00261 0.00230 0.00720 0.52877 0.27096 0.00180 0.00348 0.00662 0.53466 0.36202 0.00536 0.00246 0.00417 0.52443 0.29656 0.00586 0.00220 0.00403 0.53574 0.33846 0.00251 0.00456 0.00571 0.52333 0.30429 0.00546 0.00235 0.00435 0.52553 0.32302 0.00592 0.00232 0.00392 0.53474 0.34241 0.00275 0.00476 0.00543 0.53456 0.34100 0.00269 0.00802 0.00219 0.53633 0.33050 0.00558 0.00310 0.00260 0.54110 0.37457 0.00298 0.00500 0.00355 0.53486 0.34351 0.00243 0.00513 0.00386 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 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 H H H 0.030369 -0.450514 -0.471493 -0.529474 -0.598483 -0.580345 -0.459606 -0.483724 -0.529578 -0.062979 -0.092019 0.584199 0.205606 -0.401987 0.258121 0.636449 -0.174570 0.120505 0.505040 -0.277688 -0.118371 -0.255677 -0.062030 -0.062091 -0.068324 0.296054 0.347196 0.349931 0.356569 0.146594 0.168666 0.147519 0.140663 0.188380 0.091326 0.166917 0.113012 0.160208 0.139282 0.109914 0.111547 0.121877 0.072789 0.110220 -0.00000 -33.4125 4.0690 -6.8029 34.3399 -132.1886 -152.1723 -154.7710 50.2579 -33.6926 8.3921 14.1887 -5.7950 -8.3937 50.2579 -33.6926 8.3921 -742.4721 38.3932 -10.3266 -117.3283 7.8317 -161.1461 -78.8371 15.0709 -8.8279 -2.1319 -9164.1556 -2777.3190 -1166.1692 1482.0203 -417.1001 242.2488 48.3318 -114.3788 48.0479 -1939.9998 -1911.3066 -667.9820 114.3150 -83.4168 20.6355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1559.5557469 RMSD=5.923e-09 Dipole=13.3259759,0.0708716,-2.2233183 Quadrupole=0.424051,4.3792239,-4.8032749,35.5136478,29.3756895,-1.2748839 PG=C01 [X(C16H19N3O5S1)] 0 -0.358 -1.339 -1.095 0 -1.566 2.096 1.555 0 -4.193 -2.333 -0.219 0 2.235 2.871 -1.144 0 -4.696 1.506 0.397 0 -4.696 -0.217 1.871 0 -2.057 0.603 -0.237 0 1.121 1.227 -0.002 0 4.605 2.312 -0.292 0 -1.002 0.376 -1.218 0 -0.187 1.515 -0.527 0 -1.356 1.532 0.503 0 -3.155 -0.234 0.037 0 -2.028 -2.098 -1.312 0 -3.138 -1.481 -0.481 0 2.213 1.941 -0.337 0 3.508 1.559 0.43 0 3.782 0.081 0.558 0 -4.302 0.406 0.86 0 3.938 -0.732 -0.711 0 3.837 -0.466 1.781 0 4.045 -1.929 2.037 0 4.111 -2.205 -0.446 0 4.159 -2.74 0.775 0 -4.907 -2.807 -1.366 0 1.224 0.485 0.68 0 5.103 1.723 -0.965 0 5.295 2.703 0.352 0 4.134 3.069 -0.824 0 -1.315 0.575 -2.246 0 -0.117 2.415 -1.14 0 -1.91 -3.143 -1.009 0 -2.265 -2.092 -2.381 0 3.433 2.012 1.421 0 4.8 -0.377 -1.302 0 3.072 -0.574 -1.37 0 3.721 0.169 2.657 0 3.223 -2.307 2.664 0 4.943 -2.062 2.66 0 4.202 -2.84 -1.323 0 4.286 -3.813 0.892 0 -5.753 -3.38 -0.984 0 -4.293 -3.464 -1.995 0 -5.278 -1.972 -1.973