1.ATOM      Fe1                   5 CORE STATES
:1S 001: 1S                -512.067913255 Ry
:2S 001: 2S                 -59.055452802 Ry
:2PP001: 2P*                -50.845553583 Ry
:2P 001: 2P                 -49.931338377 Ry
:3S 001: 3S                  -5.867711747 Ry