 Etot  =     -339.946219
 Ekin  =      339.173459
 Ecoul =      153.065007
 Eenuc =     -810.400100
 Exc   =      -21.784585
 1s        -76.061897
 2s         -6.329346
 2p         -4.576617
 3s         -0.512364
 3p         -0.206080
