XLOGP3-AA of MOL opt.xyz: 3.76 -------------------------------------------------- + Contribution from Each Atom: 1 C.ar: 0.172 2 C.ar: 0.172 3 C.ar.(-X).X: -0.115 4 N.ar: 0.091 5 C.ar.(-X).X: -0.115 6 C.ar.(-X): -0.028 7 C.3.2h.pi: 0.295 8 C.3.X: -0.439 9 O.3: 0.047 10 C.3.2h.X.pi: -0.264 11 C.3.3h: 0.480 12 C.3.3h: 0.480 13 -C#N: 0.033 14 -C#N: 0.033 15 N.3.pi: 0.439 16 C.3.2h.X: -0.097 17 C.3.2h.X: -0.097 18 O.3: 0.047 19 C.3.2h.X: -0.097 20 C.3.2h.X: -0.097 21 S.3: 0.844 22 C.3.2h.X: -0.097 23 C.3.2h.pi: 0.295 24 C.ar: 0.172 25 C.ar.h: 0.320 26 C.ar.h: 0.320 27 C.ar.h: 0.320 28 C.ar.h: 0.320 29 C.ar.h: 0.320