 Etot  =     -678.274863
 Ekin  =      681.609187
 Ecoul =      286.138343
 Eenuc =    -1612.158072
 Exc   =      -33.864321
 1s       -144.422265
 2s        -15.160856
 2p        -12.288201
 3s         -1.719414
 3p         -1.028676
 4s         -0.141890
