 Etot  =     -127.418114
 Ekin  =      126.961539
 Ecoul =       58.687290
 Eenuc =     -301.911613
 Exc   =      -11.155329
 1sD       -31.150495
 1su       -31.112383
 2sD        -2.059616
 2su        -1.989318
 2pD        -1.225956
 2pu        -1.153698
