 Etot  =     -458.150168
 Ekin  =      457.272128
 Ecoul =      195.310940
 Eenuc =    -1084.473367
 Exc   =      -26.259870
 1s       -100.849934
 2s         -9.658296
 2p         -7.511576
 3s         -1.171840
 3p         -0.717560
