 Etot  =      -54.136799
 Ekin  =       53.861177
 Ecoul =       26.005085
 Eenuc =     -127.717840
 Exc   =       -6.285222
 1sD       -13.995697
 1su       -13.930559
 2sD        -0.720760
 2su        -0.561354
 2pD        -0.308848
 2pu        -0.160705
