 Etot  =    -1505.580197
 Ekin  =     1503.873332
 Ecoul =      646.833302
 Eenuc =    -3596.066045
 Exc   =      -60.220786
 1s       -297.870824
 2s        -35.312112
 2p        -30.868027
 3s         -3.950717
 3p         -2.594158
 3d         -0.348699
 4s         -0.210764
