 Etot  =    -1516.566697
 Ekin  =     1534.466250
 Ecoul =      646.381167
 Eenuc =    -3637.935589
 Exc   =      -59.478525
 1s       -300.441924
 2s        -36.027724
 2p        -31.082994
 3s         -4.174635
 3p         -2.744706
 3d         -0.489076
