 Etot  =     -397.200402
 Ekin  =      398.245638
 Ecoul =      170.623164
 Eenuc =     -942.384629
 Exc   =      -23.684575
 1sP       -88.380919
 2sP        -8.167433
 2pM        -6.211169
 2pP        -6.164907
 3sP        -1.014756
 3pM        -0.622873
 3pP        -0.619140
