IRON   K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D
      CHARGE = 26.000000
      SYMMETRY SPECIES               S     P     D
      NUMBER OF BASIS FUNCTIONS     20    15     9
      NUMBER OF CLOSED SHELLS        4     2     0
      NUMBER OF OPEN SHELLS          0     0     1
      OPEN SHELL OCCUPATION NUMBER   0     0     6
  *** FINAL SCF RESULTS ***
   E = -1271.365568577
  ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
        S                    1S             2S             3S             4S
  BASIS/ORB.ENERGY     -263.6856100    -32.4360450     -4.2478340     -0.2614428
   S   6.7207850D+07      0.0000212     -0.0000065     -0.0000024     -0.0000005
   S   7.3135460D+06      0.0000811     -0.0000250     -0.0000093     -0.0000020
   S   1.2898560D+06      0.0002492     -0.0000768     -0.0000285     -0.0000061
   S   2.9729780D+05      0.0006823     -0.0002106     -0.0000782     -0.0000168
   S   8.2030030D+04      0.0017707     -0.0005472     -0.0002030     -0.0000437
   S   2.5799180D+04      0.0045453     -0.0014121     -0.0005257     -0.0001133
   S   8.9567480D+03      0.0118420     -0.0036992     -0.0013713     -0.0002949
   S   3.3595960D+03      0.0310291     -0.0098732     -0.0036935     -0.0007968
   S   1.3419500D+03      0.0781768     -0.0256089     -0.0095256     -0.0020494
   S   5.6458810D+02      0.1743636     -0.0616896     -0.0234362     -0.0050658
   S   2.4837920D+02      0.3072753     -0.1255276     -0.0477819     -0.0103101
   S   1.1350840D+02      0.3482206     -0.1939528     -0.0787509     -0.0171721
   S   5.3094010D+01      0.1812587     -0.1192633     -0.0478459     -0.0103718
   S   2.2315200D+01      0.0215933      0.3033789      0.1471075      0.0327267
   S   1.0716860D+01     -0.0018977      0.5961314      0.4670941      0.1111345
   S   5.1957180D+00      0.0008404      0.2615257      0.1804353      0.0413527
   S   1.9301770D+00     -0.0003050      0.0173232     -0.7192310     -0.2155730
   S   7.7996100D-01      0.0000722     -0.0006059     -0.5390794     -0.2859161
   S   1.1510950D-01     -0.0000177      0.0002930     -0.0161011      0.6204468
   S   4.1661070D-02      0.0000080     -0.0001272      0.0052602      0.5204731
        P                    2P             3P
  BASIS/ORB.ENERGY      -27.5024580     -2.7557083
   P   4.8583310D+04      0.0000445      0.0000162
   P   8.3660940D+03      0.0002591      0.0000941
   P   2.2846350D+03      0.0013228      0.0004813
   P   7.8575470D+02      0.0059077      0.0021599
   P   3.1094600D+02      0.0222610      0.0082166
   P   1.3469170D+02      0.0692127      0.0260953
   P   6.2344850D+01      0.1682640      0.0656717
   P   3.0292930D+01      0.2969947      0.1212407
   P   1.5392230D+01      0.3425795      0.1475305
   P   8.2282760D+00      0.2120654      0.0601550
   P   4.6525990D+00      0.0648653     -0.1366533
   P   2.5794920D+00      0.0105493     -0.3371165
   P   1.3636890D+00      0.0006646     -0.4110363
   P   6.7283420D-01      0.0004086     -0.2407737
   P   2.8677540D-01      0.0000116     -0.0367959
        D                    3D
  BASIS/ORB.ENERGY       -0.6323776
   D   2.7306550D+02      0.0006256
   D   8.0264000D+01      0.0055040
   D   3.0241020D+01      0.0269166
   D   1.2616500D+01      0.0877541
   D   5.6043950D+00      0.2031762
   D   2.5257040D+00      0.3190862
   D   1.1050130D+00      0.3538002
   D   4.5984990D-01      0.2644092
   D   1.7386000D-01      0.0971127