 Etot  =     -941.419461
 Ekin  =      940.123532
 Ecoul =      392.744048
 Eenuc =    -2231.379982
 Exc   =      -42.907059
 1s       -195.334509
 2s        -21.894893
 2p        -18.517795
 3s         -2.634074
 3p         -1.723874
 3d         -0.342206
