 Etot  =      -99.114192
 Ekin  =       98.692500
 Ecoul =       49.553571
 Eenuc =     -237.720045
 Exc   =       -9.640218
 1sD       -24.200831
 1su       -24.170085
 2sD        -1.114068
 2su        -1.054122
 2pD        -0.442152
 2pu        -0.383951
