 Etot  =     -847.002868
 Ekin  =      845.792637
 Ecoul =      349.470572
 Eenuc =    -2002.615317
 Exc   =      -39.650760
 1s       -177.550278
 2s        -19.726479
 2p        -16.554375
 3s         -2.528003
 3p         -1.692886
 3d         -0.433219
 4s         -0.386279
