 Etot  =     -847.277216
 Ekin  =      846.050533
 Ecoul =      355.232355
 Eenuc =    -2008.740849
 Exc   =      -39.819256
 1s       -177.276643
 2s        -19.457901
 2p        -16.285339
 3s         -2.258007
 3p         -1.422947
 3d         -0.170010
 4s         -0.167106
