$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