%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 0 1 S -1.483851 0.268740 0.034583 O -2.262050 -0.177936 -1.142679 O -1.114342 -0.793258 1.016355 N -0.189564 1.152876 -0.455487 N -4.677469 4.398712 2.916193 N 1.984888 1.404289 -1.102627 N 1.394423 -0.610234 -0.131270 C -2.455355 1.480149 0.899106 C -3.392164 2.250099 0.201451 C -2.278698 1.665045 2.274783 C -3.973406 3.410686 2.259088 C -4.143113 3.205020 0.872879 C -3.030039 2.617960 2.948281 C 1.029801 0.628508 -0.526538 H -4.755868 4.311012 3.919799 H -5.530484 4.717778 2.478378 H 2.959438 1.228283 -0.907244 H 1.730070 2.364396 -1.279191 H 0.741525 -1.124744 0.448705 H 2.367084 -0.876428 -0.128266 H -3.540158 2.090386 -0.860954 H -1.564321 1.054192 2.815815 H -4.872341 3.798922 0.329632 H -2.895587 2.755716 4.017216 charges.dat