 Etot  =     -199.382965
 Ekin  =      199.274807
 Ecoul =       95.784470
 Eenuc =     -479.041925
 Exc   =      -15.400316
 1sP       -46.002462
 2sP        -2.911524
 2pM        -1.724109
 2pP        -1.713521
 3sP        -0.175630
