 Etot  =     -946.131821
 Ekin  =      953.060225
 Ecoul =      394.138699
 Eenuc =    -2250.864289
 Exc   =      -42.466456
 1s       -196.305777
 2s        -22.137286
 2p        -18.550428
 3s         -2.673353
 3p         -1.732345
 3d         -0.340491
