 Etot  =     -847.050712
 Ekin  =      845.850716
 Ecoul =      349.639502
 Eenuc =    -2002.832921
 Exc   =      -39.708009
 1sD      -177.541423
 1su      -177.539991
 2sD       -19.729367
 2su       -19.704909
 2pD       -16.554624
 2pu       -16.535436
 3sD        -2.552270
 3su        -2.485416
 3pD        -1.717152
 3pu        -1.650279
 3dD        -0.457827
 3du        -0.389658
 4sD        -0.405716
 4su        -0.347763
