 Etot  =     -761.571009
 Ekin  =      765.926717
 Ecoul =      314.340443
 Eenuc =    -1805.420227
 Exc   =      -36.417941
 1s       -161.069365
 2s        -17.615591
 2p        -14.510573
 3s         -2.268393
 3p         -1.493232
 3d         -0.376562
 4s         -0.365476
