%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 +5 1 O -0.967371 0.841810 0.469967 O 1.291054 0.279758 -1.156370 O -0.204994 3.514501 -1.856436 O -3.254824 0.537919 0.949301 O 3.239897 -0.639669 -0.203404 O -0.206353 -0.813017 2.531088 O -3.333597 -2.935049 -0.332476 O 1.449149 -3.574847 1.078226 O -5.193358 0.952130 -1.021921 N -0.505615 4.522265 0.678639 N 2.482717 3.801215 -1.092255 N 1.460953 -1.475013 -3.370480 N -1.376003 -3.208658 1.606839 N 4.000220 -0.425265 2.514330 C -0.929588 2.165964 -0.036962 C 1.234813 1.684600 -1.407937 C -0.239222 2.139393 -1.413556 C -0.150740 3.071414 0.950671 C 2.066637 2.515520 -0.392118 C 1.357574 2.772531 0.948875 C -1.945543 0.583061 1.463908 C 2.529719 -0.373391 -1.390437 C -1.558992 -0.759522 2.123842 C 2.249644 -1.711327 -2.106017 C -1.788671 -1.859478 1.095036 C -3.241494 -1.881867 0.618897 C -3.536134 -0.507589 -0.008195 C 1.491031 -2.680278 -1.200780 C 2.247347 -2.871767 0.120318 C 2.609156 -1.518548 0.754299 C -4.992838 -0.310728 -0.409720 C 3.632924 -1.727651 1.859840 H -0.625610 3.611248 -2.722518 H -0.120758 -0.406424 3.404317 H -4.209809 -3.339620 -0.277912 H 1.595425 -4.525708 0.972520 H -4.929789 1.617577 -0.369936 H 0.105832 5.171853 1.182425 H -0.462737 4.717980 -0.332503 H -1.463470 4.721140 0.985473 H 2.870332 4.489019 -0.439510 H 3.207564 3.620194 -1.794422 H 1.677024 4.214296 -1.584346 H 0.583397 -0.982934 -3.169877 H 1.979071 -0.917550 -4.057489 H 1.223313 -2.360500 -3.829977 H -0.342324 -3.318331 1.555893 H -1.684140 -3.385985 2.567287 H -1.807608 -3.914476 0.996291 H 3.217829 -0.026081 3.041058 H 4.777067 -0.546760 3.170504 H 4.292431 0.260265 1.810414 H -1.947087 2.547500 -0.185761 H 1.621541 1.881728 -2.415798 H -0.814591 1.512743 -2.096118 H -0.506802 2.896026 1.965414 H 3.001726 1.997921 -0.179659 H 1.906889 3.510370 1.541640 H 1.439673 1.835229 1.503434 H -1.968296 1.377744 2.215751 H 3.198582 0.256417 -1.985579 H -2.235065 -0.903688 2.975454 H 3.206966 -2.131392 -2.419178 H -1.154587 -1.676032 0.225782 H -3.916070 -2.052531 1.467795 H -2.900658 -0.380369 -0.893016 H 0.494606 -2.280024 -0.995899 H 1.369013 -3.649440 -1.693157 H 3.169396 -3.432557 -0.070686 H 1.702513 -1.049055 1.151923 H -5.633352 -0.440105 0.475396 H -5.266018 -1.071807 -1.145399 H 4.556013 -2.147098 1.458235 H 3.230920 -2.386931 2.627606 charges.dat