 Etot  =    -1389.663179
 Ekin  =     1404.758937
 Ecoul =      591.861977
 Eenuc =    -3330.539729
 Exc   =      -55.744364
 1s       -277.680432
 2s        -32.901499
 2p        -28.244979
 3s         -3.735699
 3p         -2.405324
 3d         -0.311902
 4s         -0.208156
