 Etot  =     -241.100595
 Ekin  =      240.465904
 Ecoul =      108.891108
 Eenuc =     -573.202596
 Exc   =      -17.255011
 1sD       -55.469346
 1su       -55.469346
 2sD        -4.242354
 2su        -4.242354
 2pD        -2.871962
 2pu        -2.871962
 3sD        -0.547211
 3su        -0.547211
