Gaussian 16 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 93 93 464 (6D, 7F) 6-31G(d,p) 126 C1[X(C16H20FN3O3S)] 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 333.25290319999976 0 1 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g16 Output=mol.log NProcShared=12 Mem=12Gb #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 464 A 464 A 836 464 2132.9847110596 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 0 333.25290319999976 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0.00586 0.00309 0.52268 0.31157 0.00372 0.00774 0.00281 0.53982 0.36066 0.00355 0.00627 0.00342 0.53817 0.35448 0.00313 0.00708 0.00302 0.51571 0.18549 0.00352 0.01463 0.00768 0.52334 0.31461 0.00389 0.00264 0.00559 0.52338 0.31538 0.00391 0.00249 0.00575 0.53244 0.35356 0.00224 0.00733 0.00239 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 F 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 H 0.076029 -0.297092 -0.495482 -0.497110 -0.516490 -0.603831 -0.499550 -0.523067 0.124854 -0.047380 -0.044443 -0.027601 0.319195 -0.045859 0.231773 -0.335674 -0.340387 0.788515 -0.164531 -0.143808 0.328134 -0.141898 0.565907 -0.389623 0.131917 0.134707 0.133490 0.127519 0.101059 0.099439 0.114874 0.155413 0.118009 0.135129 0.145320 0.143018 0.133632 0.151489 0.086264 0.094115 0.272965 0.149926 0.149095 0.102040 -0.00000 1.0996 -1.9739 -0.0573 2.2603 -160.9634 -157.0732 -142.6361 13.6106 3.1772 10.7750 -7.4059 -3.5156 10.9215 13.6106 3.1772 10.7750 200.2483 0.9454 2.0546 -54.6374 168.1393 -25.2733 5.6719 7.5378 -2.0382 4.0208 -21092.7515 -1334.0407 -596.0293 997.0920 223.1951 27.1998 35.7756 -18.3146 3.1102 -3833.8965 -3244.9361 -314.3220 301.7534 16.6303 -41.6773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MILES GMALLOCI 2021-10-17T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1509.7604217 RMSD=6.894e-09 Dipole=0.4406686,-0.7701921,-0.0582539 Quadrupole=-5.7173256,-3.1274981,8.8448237,9.9677987,2.740642,7.5149654 PG=C01 [X(C16H20F1N3O3S1)] 0 -7.407143 -0.75774 0.607579 0 -2.964064 2.174411 0.349139 0 3.387898 1.072471 -0.713222 0 1.678516 2.52401 -0.498368 0 6.890604 -1.88989 0.632297 0 1.339085 0.208351 -0.483425 0 -4.308797 -0.216942 0.007992 0 5.615554 -0.005788 0.758022 0 3.601185 -0.360173 -0.632457 0 2.185855 -0.96356 -0.699511 0 -4.85604 0.132251 1.333428 0 -4.953124 -1.384258 -0.599692 0 -0.066005 0.110892 -0.361206 0 4.339124 -0.684662 0.665551 0 -2.898973 -0.159617 -0.091113 0 -6.315999 0.569527 1.254164 0 -6.427862 -1.120397 -0.901982 0 2.068487 1.37399 -0.555566 0 -0.860495 1.224899 -0.038084 0 -0.694813 -1.12741 -0.544435 0 -2.228666 1.067159 0.067966 0 -2.07764 -1.253391 -0.399966 0 6.809036 -0.663072 0.720216 0 8.042953 0.216324 0.801087 0 4.211168 -0.639757 -1.493254 0 1.981459 -1.424499 -1.671143 0 2.024396 -1.712189 0.082066 0 -4.273556 0.961326 1.736969 0 -4.760667 -0.718638 2.028081 0 -4.865169 -2.283033 0.034374 0 -4.449148 -1.59478 -1.547949 0 4.538558 -1.757857 0.706762 0 3.704687 -0.416479 1.519039 0 -6.688652 0.816275 2.251364 0 -6.410664 1.454132 0.617387 0 -6.525047 -0.283396 -1.599602 0 -6.879316 -2.005705 -1.356335 0 -0.426214 2.204329 0.097298 0 -0.120402 -2.011303 -0.792029 0 -2.518487 -2.234434 -0.530498 0 5.609354 1.002384 0.80889 0 8.645036 -0.09995 1.65716 0 8.64496 0.06135 -0.098614 0 7.816731 1.280238 0.898118