       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55650931      3.11266360      0.00000000   0.00000   0.00000   0.00000
       2   -640.55221415      3.22953499      0.00038439   0.01387  -0.06026  -0.07695
       3   -640.54330062      3.47207214      0.00000000   0.00000   0.00000   0.00000
       4   -640.41184364      7.04901647      0.59379657   2.12582   0.61155   1.41554
