       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.34568876      3.15153658      0.00000000   0.00019   0.00008  -0.00003
       2   -640.33525702      3.43538409      0.16461516  -1.15897   0.76059   1.41473
