 Etot  =    -1047.723197
 Ekin  =     1056.270005
 Ecoul =      443.512785
 Eenuc =    -2501.774322
 Exc   =      -45.731664
 1s       -215.070201
 2s        -24.411958
 2p        -20.570871
 3s         -2.697883
 3p         -1.664941
 3d         -0.115300
 4s         -0.153632
