 Etot  =      -37.470031
 Ekin  =       37.242662
 Ecoul =       17.722784
 Eenuc =      -87.646436
 Exc   =       -4.789041
 1sD        -9.940546
 1su        -9.905802
 2sD        -0.531276
 2su        -0.435066
 2pD        -0.227557
 2pu        -0.139285
