 Etot  =     -946.143212
 Ekin  =      954.452151
 Ecoul =      394.267929
 Eenuc =    -2252.376428
 Exc   =      -42.486864
 1sP      -196.270189
 2sP       -22.132148
 2pM       -18.718753
 2pP       -18.459216
 3sP        -2.672886
 3pM        -1.752119
 3pP        -1.722068
 3dM        -0.341804
 3dP        -0.339639
