%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 3.394259 4.947562 0.787547 S 7.136279 8.395578 3.337938 S 2.749197 -2.814175 -3.074141 O 3.747727 4.612161 -3.631921 O 3.554984 7.762582 -3.770144 O 5.508198 8.386972 -2.805072 O 0.456124 1.850821 -1.386429 O 2.305761 1.195245 1.319015 N 3.151407 5.934488 -1.730667 N 2.561247 2.744458 -1.320887 N 2.551740 0.120901 0.464716 N 2.316718 -0.247283 -3.116143 N 8.135661 6.256723 2.300679 N 2.523068 -1.190924 -5.273195 C 2.367974 5.259446 -0.698674 C 2.171248 4.072495 -1.695812 C 3.155228 4.857358 -2.605344 C 3.987102 7.049678 -1.555794 C 3.870503 6.719335 0.965942 C 4.330673 7.434554 -0.297370 C 4.395487 7.798871 -2.839485 C 1.659662 1.734441 -1.183690 C 5.052300 8.701414 -0.073905 C 2.252691 0.398438 -0.757015 C 6.011053 8.986414 0.835978 C 6.782801 8.049653 1.650210 C 2.399636 -0.637442 -1.787562 C 7.419330 6.876579 1.290196 C 2.618440 -1.967600 -1.558977 C 7.440186 6.266310 -0.081141 C 2.478619 -1.270553 -3.909985 C 8.077567 6.932151 3.411300 C 2.690226 0.839499 2.651160 H 3.529613 2.562862 -1.093472 H 2.281323 -2.018341 -5.800230 H 2.140822 -0.334564 -5.653753 H 1.465123 5.804827 -0.414359 H 1.152021 4.027255 -2.083516 H 3.024987 7.256798 1.409691 H 4.669411 6.717034 1.708537 H 4.734959 9.529172 -0.700994 H 6.301034 10.031827 0.930378 H 2.693805 -2.486044 -0.615576 H 6.785694 5.387700 -0.132080 H 7.101844 6.973182 -0.840664 H 8.454302 5.930887 -0.320001 H 8.563711 6.635042 4.333136 H 3.761492 0.622797 2.705198 H 2.457116 1.713105 3.261309 H 2.119872 -0.025257 3.003749 charges.dat