 Etot  =     -396.743948
 Ekin  =      395.911428
 Ecoul =      176.770628
 Eenuc =     -945.250263
 Exc   =      -24.175741
 1sD       -87.788427
 1su       -87.777576
 2sD        -7.699900
 2su        -7.687782
 2pD        -5.752569
 2pu        -5.737522
 3sD        -0.656166
 3su        -0.593057
 3pD        -0.284309
 3pu        -0.228285
