 Etot  =    -1041.772799
 Ekin  =     1040.399836
 Ecoul =      435.820759
 Eenuc =    -2471.887306
 Exc   =      -46.106087
 1s       -214.141591
 2s        -24.364446
 2p        -20.778141
 3s         -2.908336
 3p         -1.914601
 3d         -0.375577
