 Etot  =     -161.440060
 Ekin  =      160.896571
 Ecoul =       79.732497
 Eenuc =     -388.546372
 Exc   =      -13.522757
 1s        -37.719975
 2s         -2.063401
 2p         -1.060636
 3s         -0.103415
