 Etot  =     -527.516861
 Ekin  =      529.289796
 Ecoul =      232.039165
 Eenuc =    -1259.804890
 Exc   =      -29.040931
 1s       -114.090739
 2s        -10.862548
 2p         -8.443407
 3s         -0.890665
 3p         -0.381755
