Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure 0.000000 3.128895 -0.935472 3.120735 -1.976657 1.149192 1.926264 0.000000 -1.971153 -3.120735 -1.976657 1.149192 0.000000 -3.128895 -0.935472 -1.926264 0.000000 -1.971153 -3.120735 1.976657 1.149192 0.000000 0.000000 1.216484 3.120735 1.976657 1.149192 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.336519 0.000000 3 Ca 3.817475 3.882072 0.000000 4 Ca 6.336519 6.241471 6.254273 0.000000 5 Ca 6.257790 3.925871 3.817475 3.925871 0.000000 6 Ca 3.817475 6.254273 3.852529 3.882072 3.817475 7 Ca 3.925871 7.388142 6.254273 3.953314 6.336519 8 Ca 3.797486 3.694684 3.724450 3.694684 3.797486 9 Ca 3.925871 3.953314 3.882072 7.388142 6.336519 6 7 8 9 6 Ca 0.000000 7 Ca 3.882072 0.000000 8 Ca 3.724450 3.694684 0.000000 9 Ca 6.254273 6.241471 3.694684 0.000000 SCF Done: E(RB+HF-PW91) = -6097.81539305 au E(9 atoms of Calcium) = -6097.588045 au Binding Energy = 6.1865 ev (0.6874 ev/atom)