%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 2.250526 5.109153 1.170730 S 3.877287 -2.592865 -2.553456 O 4.051804 4.911344 -2.919157 O 3.390654 8.085939 -3.139881 O 5.088040 8.701117 -1.774397 O 0.603383 1.691350 -1.689254 O 1.696456 1.249496 1.453375 N 2.741426 6.092621 -1.313344 N 2.461927 2.858971 -1.042599 N 2.309803 0.231841 0.723231 N 3.136716 -0.106569 -2.770422 N 3.942886 -1.016410 -4.797242 C 1.748291 5.315292 -0.580118 C 2.033495 4.128108 -1.557174 C 3.146729 5.052365 -2.123987 C 3.334676 7.310528 -0.910208 C 2.445075 6.924522 1.442324 C 3.183681 7.711003 0.373086 C 3.686538 9.040520 0.879837 C 4.013345 8.109396 -2.049769 C 1.702088 1.735717 -1.146516 C 2.323813 0.484864 -0.539622 C 2.888089 -0.506120 -1.465454 C 3.215540 -1.796593 -1.154199 C 3.655175 -1.083613 -3.463082 C 1.755005 0.933240 2.848160 H 3.337978 2.803739 -0.540772 H 4.652219 -1.639809 -5.156422 H 3.999650 -0.074920 -5.164236 H 0.743439 5.742470 -0.625496 H 1.204402 3.951585 -2.244414 H 1.452224 7.357161 1.616657 H 2.988137 7.004495 2.389713 H 4.420874 8.894271 1.683314 H 4.160599 9.609613 0.082339 H 2.863034 9.623469 1.314374 H 3.109527 -2.310413 -0.211195 H 1.243782 1.754745 3.351728 H 1.240936 -0.010131 3.055982 H 2.791803 0.872925 3.193159 charges.dat