 Etot  =    -4774.469912
 Ekin  =     4964.562602
 Ecoul =     1947.339689
 Eenuc =   -11558.347859
 Exc   =     -128.024344
 1sP      -841.527980
 2sP      -122.138346
 2pM      -113.259629
 2pP      -107.990619
 3sP       -21.815115
 3pM       -18.314293
 3pP       -17.406827
 3dM       -11.157356
 3dP       -10.977528
 4sP        -3.022467
 4pM        -1.952502
 4pP        -1.807833
 4dM        -0.235323
 4dP        -0.220818
 5sP        -0.167861
