 Etot  =     -198.855669
 Ekin  =      198.279811
 Ecoul =       91.933092
 Eenuc =     -473.791357
 Exc   =      -15.277214
 1sD       -46.310363
 1su       -46.306945
 2sD        -3.237123
 2su        -3.232242
 2pD        -2.052174
 2pu        -2.046489
 3sD        -0.440366
 3su        -0.388421
