Title Pyridine : deltaHF scan file Global Units Bohr Degree Overwrite Yes End Molecule pyr1 ! Optimzed with PBE0/cc-pVTZ Gaussian03 ! C2v symmetry IP 0.3488 a.u. Units Angstrom H1 1.0 -2.050322 1.274414 0.000000 H2 1.0 -2.147113 -1.203259 0.000000 H3 1.0 0.000000 -2.487558 0.000000 H4 1.0 2.147113 -1.203259 0.000000 H5 1.0 2.050322 1.274414 0.000000 N 7.0 0.000000 1.382844 0.000000 C1 6.0 -1.134410 0.690452 0.000000 C2 6.0 -1.190513 -0.695795 0.000000 C3 6.0 0.000000 -1.403912 0.000000 C4 6.0 1.190513 -0.695795 0.000000 C5 6.0 1.134410 0.690452 0.000000 End Molecule pyr2 ! Optimzed with PBE0/cc-pVTZ Gaussian03 ! C2v symmetry IP 0.3488 a.u. Units Angstrom H1 1.0 -2.050322 1.274414 0.000000 H2 1.0 -2.147113 -1.203259 0.000000 H3 1.0 0.000000 -2.487558 0.000000 H4 1.0 2.147113 -1.203259 0.000000 H5 1.0 2.050322 1.274414 0.000000 N 7.0 0.000000 1.382844 0.000000 C1 6.0 -1.134410 0.690452 0.000000 C2 6.0 -1.190513 -0.695795 0.000000 C3 6.0 0.000000 -1.403912 0.000000 C4 6.0 1.190513 -0.695795 0.000000 C5 6.0 1.134410 0.690452 0.000000 End Rotate pyr2 by {alpha} about {Nx} {Ny} {Nz} Place pyr2 at {Rx} {Ry} {Rz} Files DeltaHF Molecule pyr1 and pyr2 Basis augA-Sadlej Type DC Aux-Basis aTZ Type DC DFTcode DALTON2006 Kernel CHF File-prefix {job} Interface file Memory 6 GB Options NO-3rd-Order End Finish