 Etot  =     -340.630409
 Ekin  =      341.060680
 Ecoul =      153.332668
 Eenuc =     -813.352953
 Exc   =      -21.670803
 1s        -76.175367
 2s         -6.356265
 2p         -4.574534
 3s         -0.514697
 3p         -0.205734
