$basis * ni TZV # ni (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -1506.8362124850 a.u. (virial theorem = 2.000000000) # calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2 # R. Ahlrichs, Sept. 93 * 8 s 351535.72935 .22529386884E-03 52695.809283 .17468616223E-02 11992.468293 .90849992136E-02 3394.5776689 .36940748447E-01 1105.3594585 .12032819950 397.14677769 .28596715057 154.27542974 .40983020196 61.018723780 .21620642851 4 s 384.45559739 -.24651279268E-01 119.04879199 -.11658505277 19.137012223 .54864126676 8.1526718562 .52640051122 2 s 12.579408642 -.22797884293 2.0870866081 .70703738215 1 s .86432568555 1.0000000000 1 s .13283169217 1.0000000000 1 s .46845327726E-01 1.0000000000 6 p 1883.0907486 .23748258443E-02 445.95155320 .19289457172E-01 143.08430815 .90718211507E-01 53.372920722 .26181414117 21.321919357 .42309149832 8.6643561994 .24641686015 3 p 34.144255211 -.29677129163E-01 4.7122455921 .55616824096 1.8709231845 .96357766460 1 p .70370016267 1.0000000000 4 d 74.591603465 .12077454672E-01 21.590632752 .74637262154E-01 7.6246142580 .23236775502 2.8632206762 .39042651680 1 d 1.0311063388 .39509498921 1 d .33060760691 .21138769167 * $end