 Etot  =     -675.505938
 Ekin  =      674.436293
 Ecoul =      280.241718
 Eenuc =    -1596.202334
 Exc   =      -33.981615
 1s       -144.195299
 2s        -15.305897
 2p        -12.544451
 3s         -1.961510
 3p         -1.284531
 4s         -0.335571
