 Etot  =    -3590.562114
 Ekin  =     3682.931961
 Ecoul =     1478.485579
 Eenuc =    -8646.186552
 Exc   =     -105.793101
 1s       -651.600432
 2s        -90.397890
 2p        -80.760475
 3s        -14.796077
 3p        -11.642923
 3d         -6.430540
 4s         -1.999072
 4p         -1.193806
 4d         -0.137946
 5s         -0.168254
