 Etot  =      -74.016721
 Ekin  =       73.713233
 Ecoul =       31.870938
 Eenuc =     -172.097079
 Exc   =       -7.503813
 1sD       -19.451154
 1su       -19.358443
 2sD        -1.512772
 2su        -1.307629
 2pD        -0.971964
 2pu        -0.764774
