 Etot  =     -128.336403
 Ekin  =      128.048273
 Ecoul =       65.770740
 Eenuc =     -310.476301
 Exc   =      -11.679115
 1sP       -30.314393
 2sP        -1.326075
 2pM        -0.500040
 2pP        -0.496232
