 Etot  =     -127.503579
 Ekin  =      127.252875
 Ecoul =       58.714121
 Eenuc =     -302.367454
 Exc   =      -11.103122
 1sP       -31.143680
 2sP        -2.030849
 2pM        -1.195069
 2pP        -1.190702
