 Etot  =     -161.411745
 Ekin  =      161.204701
 Ecoul =       76.844056
 Eenuc =     -386.102820
 Exc   =      -13.357683
 1sP       -38.022189
 2sP        -2.352765
 2pM        -1.346910
 2pP        -1.340305
