 Etot  =     -525.360439
 Ekin  =      524.415343
 Ecoul =      222.931863
 Eenuc =    -1243.864822
 Exc   =      -28.842824
 1sD      -114.323636
 1su      -114.315081
 2sD       -11.306779
 2su       -11.297743
 2pD        -8.958583
 2pu        -8.947394
 3sD        -1.355033
 3su        -1.317092
 3pD        -0.832895
 3pu        -0.797921
