 Etot  =     -459.362398
 Ekin  =      460.608836
 Ecoul =      195.765342
 Eenuc =    -1089.644913
 Exc   =      -26.091664
 1s       -101.067697
 2s         -9.709660
 2p         -7.510480
 3s         -1.177455
 3p         -0.717088
