 Etot  =     -458.671463
 Ekin  =      457.766864
 Ecoul =      202.790718
 Eenuc =    -1092.594365
 Exc   =      -26.634680
 1sD      -100.371015
 1su      -100.364406
 2sD        -9.190254
 2su        -9.183098
 2pD        -7.043072
 2pu        -7.034202
 3sD        -0.769469
 3su        -0.736721
 3pD        -0.333798
 3pu        -0.304631
