 Etot  =    -1505.361942
 Ekin  =     1503.662174
 Ecoul =      643.545837
 Eenuc =    -3592.269284
 Exc   =      -60.300669
 1s       -297.986355
 2s        -35.396991
 2p        -30.956063
 3s         -4.065948
 3p         -2.714461
 3d         -0.492001
