Gaussian 16 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 106 106 489 (6D, 7F) 6-31G(d,p) 117 C1[X(C16H13N3O8S)] 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 394.2514999999998 -2 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/cephalosporin_C_-2/chgs/Gau-274923.inp" -scrdir="/home/sgervasoni/temp/cephalosporin_C_-2/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 489 A 489 A 899 489 2594.5986688239 41 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 0 394.2514999999998 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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 1.99863 1.98844 1.98800 1.98867 1.98992 1.43669 0.94068 1.00163 1.04391 0.42284 0.12901 0.21928 0.39668 0.01609 0.01453 -0.01715 0.01959 0.02932 0.02148 1.99236 0.91207 1.07593 0.93423 0.85827 1.03428 0.62921 0.44302 0.52532 -0.01447 -0.00028 -0.00786 0.00781 0.00088 0.01044 1.99214 0.89526 0.93834 0.95496 1.03790 1.00032 0.49204 0.50429 0.62594 0.00394 0.00281 -0.01206 0.00495 0.00633 0.00617 1.99242 0.89320 1.03162 0.94093 0.89392 1.08568 0.63597 0.59403 0.54745 -0.01310 -0.00946 -0.00659 0.00396 0.00449 0.00603 1.99254 0.89330 0.93300 1.04162 0.90041 1.05268 0.60790 0.68461 0.48862 -0.01088 -0.01523 -0.00187 0.00123 0.00736 0.00514 1.99250 0.89568 0.96636 0.94911 0.95825 1.04780 0.65441 0.54551 0.56860 -0.01341 -0.00738 -0.00851 0.00417 0.00363 0.00797 1.99248 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0.71739 0.55440 0.34062 0.15706 0.01453 0.23636 -0.01256 0.01959 -0.02147 0.04798 0.00710 0.02191 1.99187 0.73025 0.69569 0.77152 0.56896 0.39951 0.09259 0.16347 0.33519 0.00900 0.00613 -0.02227 0.01354 0.01163 0.00529 1.99187 0.70781 0.74226 0.71187 0.63275 0.46924 0.17654 0.14664 0.33331 0.00116 0.00045 -0.01749 0.01086 0.00897 0.00612 1.99181 0.68784 0.65615 0.72494 0.68063 0.60347 0.19327 0.36251 0.51114 0.00526 -0.00169 -0.01893 0.00759 0.00604 0.00351 1.99199 0.72530 0.72494 0.60197 0.63438 0.31479 0.10264 0.13659 0.19476 0.00268 -0.00203 -0.00463 0.02090 0.02121 0.01605 1.99168 0.70307 0.73911 0.60849 0.69578 0.41958 0.25924 0.09723 0.41286 -0.00121 0.00326 -0.02000 0.01815 0.00829 0.00928 1.99185 0.69630 0.70168 0.72026 0.66954 0.55868 0.23076 0.26283 0.36504 -0.00324 -0.00689 -0.01460 0.00715 0.00625 0.00468 1.99219 0.71190 0.58328 0.65556 0.70313 0.30668 0.24507 0.14762 0.06407 -0.02042 0.00025 0.01974 0.01982 0.02816 0.03944 1.99190 0.71085 0.71920 0.70137 0.63508 0.50385 0.24028 0.23753 0.34522 -0.00550 -0.00662 -0.01286 0.01012 0.00664 0.00449 1.99206 0.70967 0.70130 0.70389 0.62567 0.52782 0.25091 0.21464 0.37133 -0.00543 -0.00456 -0.01713 0.00934 0.00610 0.00648 1.99249 0.68955 0.69051 0.65255 0.71076 0.55926 0.22728 0.17456 0.28947 -0.00610 0.00089 -0.00712 0.01411 0.01279 0.00966 1.99209 0.72040 0.61341 0.65765 0.64310 0.28851 0.18145 0.09092 0.18595 -0.00557 0.01125 -0.00531 0.02633 0.02169 0.02653 1.99213 0.72635 0.61070 0.71511 0.60058 0.28858 0.13151 0.07446 0.21598 0.00142 0.00847 -0.01527 0.03269 0.01655 0.02616 1.99201 0.68530 0.71583 0.72275 0.70661 0.63154 0.32689 0.31318 0.32676 -0.01072 -0.00995 -0.01036 0.00678 0.00820 0.00775 0.52318 0.31773 0.00284 0.00609 0.00334 0.52995 0.34263 0.00556 0.00350 0.00282 0.52207 0.31049 0.00421 0.00280 0.00522 0.51860 0.21421 0.00503 0.00683 0.01382 0.52301 0.24375 0.01225 0.00537 0.00706 0.50054 0.23557 0.00507 0.00740 0.01345 0.52850 0.31454 0.00185 0.00240 0.00759 0.52512 0.32983 0.00343 0.00680 0.00373 0.52838 0.32412 0.00339 0.00626 0.00516 0.52810 0.35819 0.00375 0.00647 0.00330 0.54105 0.40103 0.00352 0.00674 0.00260 0.54298 0.41139 0.00307 0.00563 0.00419 0.54500 0.39835 0.00495 0.00194 0.00445 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 S O 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 0.371762 -0.401222 -0.453327 -0.600557 -0.580430 -0.564686 -0.624764 -0.605490 -0.477904 -0.474444 -0.544213 -0.644632 0.043076 -0.035577 0.546695 0.227622 0.077635 -0.413542 0.518479 0.055186 -0.190295 0.503513 -0.081559 -0.092093 -0.010651 0.551615 0.574588 -0.412582 0.146817 0.115551 0.155213 0.241509 0.208546 0.237975 0.145120 0.131097 0.132683 0.100187 0.045068 0.032732 0.045297 -2.00000 -20.1093 -0.7967 1.6120 20.1896 -506.6130 -233.0142 -183.0220 40.0606 8.9525 -4.5743 -199.0633 74.5355 124.5277 40.0606 8.9525 -4.5743 -1602.8736 -51.0053 -20.6431 141.9863 251.8059 66.3437 -57.1729 9.3539 -12.1228 29.7361 -37894.0547 -3491.4562 -1104.2914 579.1329 245.1791 97.7418 37.2722 -133.4115 8.1207 -5711.4621 -4049.9997 -696.4402 -65.9878 -20.3108 210.2211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ENVY SGERVASONI 2026-05-19T00:00:00.000 0 partial charges -2 1 Version=ES64L-G16RevA.03 State=1-A HF=-1781.6465962 RMSD=6.738e-09 Dipole=-6.4505404,4.6332012,0.1351867 Quadrupole=-112.9583819,28.1802598,84.7781221,84.4286543,-9.117976,-11.5831064 PG=C01 [X(C16H13N3O8S1)] 0 -0.727 0.972 1.956 0 -2.493 -2.212 -1.247 0 -3.848 4.084 1.342 0 1.475 -1.181 1.813 0 -4.663 1.134 -1.776 0 -5.126 -0.613 -0.393 0 6.635 -4.34 -0.171 0 6.485 -2.447 1.054 0 -4.383 6.153 1.878 0 -2.225 -0.182 0.073 0 0.592 -1.922 -0.189 0 5.842 -0.897 -1.053 0 -1.021 -0.17 0.783 0 -0.65 -1.599 0.445 0 -1.924 -1.553 -0.437 0 -3.216 0.694 0.01 0 -3.067 1.943 0.766 0 -2.004 2.041 1.753 0 1.733 -1.667 0.672 0 -3.957 2.955 0.559 0 3.002 -1.971 0.164 0 -4.471 0.359 -0.813 0 3.254 -2.67 -1.06 0 4.446 -2.893 -1.687 0 5.804 -2.362 -1.272 0 6.362 -3.125 -0.006 0 -4.541 5.242 1.097 0 -5.437 5.293 -0.113 0 -6.258 4.575 -0.022 0 -5.85 6.298 -0.186 0 -4.884 5.055 -1.026 0 0.694 -1.514 -1.112 0 4.895 -0.537 -1.152 0 6.058 -0.813 -0.055 0 -0.799 -2.271 1.3 0 -1.962 2.901 2.409 0 -4.742 2.9 -0.179 0 3.842 -1.668 0.78 0 2.375 -3.099 -1.545 0 4.431 -3.524 -2.574 0 6.505 -2.622 -2.081