 Etot  =     -397.199452
 Ekin  =      398.001356
 Ecoul =      170.595780
 Eenuc =     -942.117167
 Exc   =      -23.679421
 1s        -88.389429
 2s         -8.168349
 2p         -6.181293
 3s         -1.014812
 3p         -0.620420
