%NProcShared=16 %Mem=16Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput partial charges -1 1 S 3.105126 4.744745 2.996244 S 6.104311 1.141536 -1.538947 O -0.210383 2.016421 4.076887 O 0.985772 1.802672 6.972352 O 0.966203 2.812653 -0.856188 O 1.334769 3.775094 8.033036 O 0.652162 -0.192591 0.489486 N 1.987707 2.816934 4.587233 N 1.307911 2.729896 1.388207 N 1.973788 -0.147070 0.043426 N 4.262264 2.597305 -0.415794 N 6.228121 3.809861 -0.914788 C 2.886059 2.976744 3.444355 C 1.855056 2.168485 2.589085 C 0.953585 2.261046 3.853665 C 2.076786 3.550182 5.790593 C 3.619017 5.273606 4.693031 C 2.843805 4.653659 5.821639 C 1.488033 2.280050 0.117408 C 1.387880 2.989385 7.053140 C 2.386574 1.065945 -0.086611 C 3.749307 1.317859 -0.571868 C 4.578748 0.398459 -1.150687 C 5.484471 2.665104 -0.869798 C 0.250976 -1.556983 0.652740 H 0.719273 3.551589 1.464280 H 7.234189 3.717589 -0.929324 H 5.890983 4.550356 -0.312870 H 3.862361 2.510782 3.594867 H 2.203310 1.153249 2.396350 H 4.693061 5.085312 4.807910 H 3.489589 6.360630 4.698565 H 2.916068 5.147048 6.786514 H 4.387305 -0.641464 -1.366220 H 0.872231 -2.061254 1.399095 H -0.782872 -1.514102 0.997943 H 0.304672 -2.095372 -0.298374 charges.dat