 Etot  =    -5582.286913
 Ekin  =     5793.217213
 Ecoul =     2262.334423
 Eenuc =   -13496.044867
 Exc   =     -141.793682
 1s       -969.310165
 2s       -144.099975
 2p       -129.523048
 3s        -26.849077
 3p        -22.045804
 3d        -14.474437
 4s         -3.877079
 4p         -2.457772
 4d         -0.438592
 5s         -0.218222
