 Etot  =     -678.042186
 Ekin  =      682.110506
 Ecoul =      281.231120
 Eenuc =    -1607.668472
 Exc   =      -33.715340
 1sP      -144.662307
 2sP       -15.417917
 2pM       -12.635172
 2pP       -12.500429
 3sP        -1.975247
 3pM        -1.292889
 3pP        -1.278538
 4sP        -0.336754
