The text file is also avilable here


$basis
*
fe TZV
# fe    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is    -1262.4166523719 a.u. (virial theorem =  1.999999972)
# R. Ahlrichs, Sept. 93
*
   8  s
  300784.84637      .22806273096E-03
  45088.970557      .17681788761E-02
  10262.516317      .91927083490E-02
  2905.2897293      .37355495807E-01
  946.11487137      .12151108426
  339.87832894      .28818881468
  131.94425588      .41126612677
  52.111494077      .21518583573
   4  s
  329.48839267     -.24745216477E-01
  101.92332739     -.11683089050
  16.240462745      .55293621136
  6.8840675801      .53601640182
   2  s
  10.470693782     -.22912708577
  1.7360039648      .71159319984
   1  s
  .72577288979      1.0000000000
   1  s
  .11595528203      1.0000000000
   1  s
  .41968227746E-01  1.0000000000
   6  p
  1585.3959970      .23793960179E-02
  375.38006499      .19253154755E-01
  120.31816501      .90021836536E-01
  44.788749031      .25798172356
  17.829278584      .41492649744
  7.2247153786      .24207474784
   3  p
  28.143219756     -.29041755152E-01
  3.8743241412      .55312260343
  1.5410752281      .96771136842
   1  p
  .58285615250      1.0000000000
   4  d
  61.996675034      .11971972255E-01
  17.873732552      .73210135410E-01
  6.2744782934      .23103094314
  2.3552337175      .39910706494
   1  d
  .85432239901      .41391589765
   1  d
  .27869254413      .21909269782
*
$end
back to up page