       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55796981      3.05336383      0.00000000   0.00000   0.00000   0.00000
       2   -640.54513636      3.40256197      0.00180297  -0.02425  -0.11234  -0.17371
       3   -640.53685103      3.62800589      0.00000000  -0.00000  -0.00000  -0.00000
       4   -640.40950849      7.09299650      0.61881918   2.15202   0.63555   1.45183
