 Etot  =     -851.153978
 Ekin  =      856.687119
 Ecoul =      356.511854
 Eenuc =    -2024.912351
 Exc   =      -39.440599
 1s       -178.055629
 2s        -19.647115
 2p        -16.302981
 3s         -2.285010
 3p         -1.425014
 3d         -0.164740
 4s         -0.168588
