 Etot  =    -1041.944126
 Ekin  =     1040.593783
 Ecoul =      436.659731
 Eenuc =    -2472.870432
 Exc   =      -46.327208
 1sD      -214.099607
 1su      -214.099777
 2sD       -24.352162
 2su       -24.285555
 2pD       -20.758530
 2pu       -20.707584
 3sD        -2.947057
 3su        -2.788182
 3pD        -1.953053
 3pu        -1.796930
 3dD        -0.411210
 3du        -0.274618
