 Etot  =     -598.206032
 Ekin  =      597.179968
 Ecoul =      257.437000
 Eenuc =    -1421.164934
 Exc   =      -31.658067
 1sD      -128.412121
 1su      -128.411524
 2sD       -12.836233
 2su       -12.835619
 2pD       -10.281051
 2pu       -10.280487
 3sD        -1.279838
 3su        -1.278173
 3pD        -0.692217
 3pu        -0.689575
 4sD        -0.096201
 4su        -0.074380
