 Etot  =     -946.401188
 Ekin  =      953.333535
 Ecoul =      396.662692
 Eenuc =    -2253.961805
 Exc   =      -42.435610
 1s       -196.189602
 2s        -22.052509
 2p        -18.462667
 3s         -2.562193
 3p         -1.614658
 3d         -0.198511
 4s         -0.177839
