 Etot  =      -99.162239
 Ekin  =       98.864327
 Ecoul =       49.562929
 Eenuc =     -237.989645
 Exc   =       -9.599851
 1sP       -24.192324
 2sP        -1.088810
 2pM        -0.416805
 2pP        -0.414456
