Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure -4.668447 1.585908 0.263269 0.010900 -2.403026 -1.335283 -0.990563 -3.223588 2.422687 1.434902 1.113667 -1.451563 -1.340324 3.586796 -0.258856 -2.179349 0.519339 -2.469359 4.850071 1.224189 0.207489 -1.200912 0.244692 1.235317 1.721021 2.551981 2.080740 2.279340 -1.238875 1.507519 -3.721505 -2.184013 -0.243931 3.804866 -1.777073 -1.958026 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.353208 0.000000 3 Ca 6.428154 3.974744 0.000000 4 Ca 6.357242 3.795844 6.301149 0.000000 5 Ca 3.918235 6.233977 7.327642 3.903946 0.000000 6 Ca 3.847133 3.824073 6.273343 3.801571 3.872929 7 Ca 9.525552 6.241347 7.668301 3.798428 6.642318 8 Ca 3.842855 3.884184 3.671929 3.862895 3.663557 9 Ca 6.712808 6.256662 6.389587 3.824628 3.989535 10 Ca 7.602585 3.818715 3.933051 3.873461 6.285630 11 Ca 3.919981 3.894851 3.955959 6.238718 6.242794 12 Ca 9.383006 3.895356 6.654261 3.772215 7.624385 6 7 8 9 10 6 Ca 0.000000 7 Ca 7.554805 0.000000 8 Ca 3.841535 6.215323 0.000000 9 Ca 6.328343 3.881115 3.817855 0.000000 10 Ca 6.227903 3.790175 3.793049 3.874389 0.000000 11 Ca 3.826079 9.235342 3.800023 7.579896 6.322262 12 Ca 6.430069 3.845709 6.272382 6.276523 3.824511 11 12 11 Ca 0.000000 12 Ca 7.729811 0.000000 SCF Done: E(RB+HF-PW91) = -8130.45077967 au E(12 atoms of Calcium) = -8130.117394 au Binding Energy = 9.07195 ev (0.7560 ev/atom)