Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 0.000000 2.776508 1.619772 -1.963288 -1.963288 -1.619772 2.776508 0.000000 1.619772 -2.776508 0.000000 1.619772 0.000000 -2.776508 1.619772 1.963288 1.963288 -1.619772 1.963288 -1.963288 -1.619772 -1.963288 1.963288 -1.619772 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.067521 0.000000 3 Ca 3.926575 6.067521 0.000000 4 Ca 3.926575 3.874335 5.553016 0.000000 5 Ca 5.553016 3.874335 3.926575 3.926575 0.000000 6 Ca 3.874335 5.553016 3.874335 6.067521 6.067521 7 Ca 6.067521 3.926575 3.874335 6.067521 3.874335 8 Ca 3.874335 3.926575 6.067521 3.874335 6.067521 6 7 8 6 Ca 0.000000 7 Ca 3.926575 0.000000 8 Ca 3.926575 5.553016 0.000000 SCF Done: E(RB+HF-PW91) = -5420.23488095 au E(8 atoms of Calcium) = -5420.078262 au Binding Energy = 4.26185 ev (0.5327 ev/atom)