$basis * v TZV # v (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -942.8658162122 a.u. (virial theorem = 2.000000031) # calculation performed in Oh-symmetry with 3d-occupation t2g**3 # R. Ahlrichs, Sept. 93 * 8 s 232340.65058 .23072410092E-03 34828.841170 .17888178962E-02 7926.5448691 .92992490131E-02 2243.7733046 .37761463347E-01 730.59322944 .12255909662 262.32219631 .28963508811 101.70403805 .41004702955 40.064784617 .21113610858 4 s 255.24014968 -.24458116338E-01 78.804646961 -.11527205366 12.340598946 .55174749453 5.1742019219 .54504528489 2 s 7.6513894469 -.22967638286 1.2639759898 .71683769077 1 s .53861761721 1.0000000000 1 s .92719296124E-01 1.0000000000 1 s .34998055176E-01 1.0000000000 6 p 1184.2369151 .24449826729E-02 280.23075192 .19643454466E-01 89.643627137 .90796949190E-01 33.242411253 .25650768222 13.144514452 .40815393750 5.2948534140 .23860378268 3 p 20.175586851 -.28241489023E-01 2.7605865197 .55574635619 1.1008900902 .99319919270 1 p .42013310739 1.0000000000 4 d 43.861134864 .11487174238E-01 12.516021891 .68247153977E-01 4.3313854957 .21837784195 1.6138855773 .39245212296 1 d .58749573961 .42634466786 1 d .19515723011 .22646562601 * $end