 Etot  =    -2073.533337
 Ekin  =     2071.530367
 Ecoul =      885.590042
 Eenuc =    -4955.127451
 Exc   =      -75.526295
 1sD      -396.628420
 1su      -396.626931
 2sD       -49.387396
 2su       -49.386742
 2pD       -44.052908
 2pu       -44.051745
 3sD        -6.293976
 3su        -6.292209
 3pD        -4.527487
 3pu        -4.525355
 3dD        -1.450017
 3du        -1.446063
 4sD        -0.738641
 4su        -0.708866
 4pD        -0.435002
 4pu        -0.404962
