%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 O 3.297393 4.341791 -0.438787 O 1.645986 5.375149 -2.342144 O -0.656933 3.936043 -3.089500 N 2.335544 -2.380232 -1.509673 N 2.594808 -2.553557 0.871901 N 1.003678 -0.785912 -2.495086 N 3.674232 -4.010385 -0.568070 C 5.361828 4.646086 0.707786 C 6.844504 4.357287 0.740700 C 6.300910 5.414425 -0.187505 C 4.430667 3.616595 0.119949 C 3.957535 2.594108 1.120850 C 2.191110 3.617423 -0.774494 C 2.761275 2.009009 0.970755 C 1.872862 2.407604 -0.121174 C 0.698490 1.716520 -0.491129 C 1.347603 4.168300 -1.751677 C 0.301114 0.393818 0.157596 C -0.137323 2.271291 -1.466129 C 0.172810 3.482520 -2.093365 C 1.236686 -0.778201 -0.068631 C 1.543326 -1.307403 -1.353724 C 2.638366 5.298837 -3.377587 C 1.803034 -1.475898 0.987739 C -1.352754 5.163127 -2.813466 C 2.822920 -2.948142 -0.394326 H 0.697167 0.176675 -2.489886 H 1.417468 -1.109593 -3.358396 H 3.618075 -4.484594 -1.457471 H 3.808458 -4.602185 0.238667 H 4.949113 5.177576 1.562187 H 7.400680 4.671482 1.617871 H 7.191775 3.426236 0.301528 H 6.279249 5.192720 -1.250810 H 6.488268 6.456848 0.049329 H 4.942104 3.114229 -0.719878 H 4.624572 2.336637 1.937643 H 2.422207 1.260922 1.678162 H 0.196611 0.533556 1.240545 H -0.701499 0.135533 -0.205890 H -1.058123 1.771920 -1.753288 H 2.309864 4.634272 -4.184327 H 2.755257 6.311960 -3.766279 H 3.595033 4.948693 -2.977971 H 1.599012 -1.148656 2.007932 H -1.993049 5.052621 -1.930515 H -0.653667 5.988776 -2.662215 H -1.975221 5.360999 -3.687738 charges.dat