%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 -1.470051 6.000257 -0.311960 S 2.012677 -0.467871 7.043628 O 0.599207 8.329297 2.659327 O -3.175010 10.326139 -0.375872 O -1.674949 9.297982 -1.730443 O 3.616904 5.543808 1.119871 O 5.040100 3.097118 4.264897 O 3.273240 2.251118 6.393293 O 1.543355 -1.807721 6.677026 O 1.138247 0.430385 7.799457 N -0.409333 8.268427 0.506337 N 1.335315 5.552387 1.135760 N 3.820211 3.204917 2.346017 N 3.150415 1.777610 4.094524 N 2.376431 0.270066 5.553067 C -0.023419 7.153507 -0.354102 C -2.588069 7.218817 0.620696 C -1.827916 8.601941 0.564688 C 1.175937 6.878478 0.610658 C 0.474855 7.939602 1.516662 C -3.955379 7.249014 -0.071827 C -2.744484 6.748946 2.075846 C -2.260354 9.505854 -0.636246 C 2.544614 4.973516 1.316650 C 2.510006 3.483462 1.759341 C 2.172865 2.618745 0.544233 C 4.065794 2.746460 3.615167 C 2.543072 0.705837 3.277791 C 2.411459 -0.459948 4.273590 C 2.983832 1.530263 5.458374 C 0.856982 2.193577 0.323310 C 3.163260 2.288078 -0.389143 C 0.535149 1.446668 -0.811921 C 2.841718 1.539714 -1.522031 C 3.593857 -0.580729 7.881712 C 1.527126 1.118403 -1.737500 H 0.488662 5.020983 1.301920 H 4.507732 3.900358 2.063580 H 0.208020 7.419271 -1.382838 H -2.014930 9.141214 1.496376 H 2.137742 7.213652 0.218709 H -4.590221 8.000784 0.406403 H -3.859213 7.504706 -1.128239 H -4.450928 6.276955 0.010690 H -3.444537 7.409501 2.601249 H -3.143832 5.731370 2.119137 H -1.794429 6.766027 2.615752 H 1.733021 3.364146 2.519639 H 1.561865 1.007927 2.905200 H 3.183601 0.457400 2.432193 H 3.272785 -1.133654 4.233973 H 1.496367 -1.029030 4.122456 H 0.078397 2.434186 1.043176 H 4.187262 2.608015 -0.224287 H -0.487607 1.116832 -0.966546 H 3.618740 1.286330 -2.236935 H 3.399319 -1.015425 8.863403 H 4.251383 -1.223709 7.296540 H 3.994385 0.428659 7.972062 H 1.279034 0.534550 -2.618569 charges.dat