Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 1 20 0 0.000000 2.750368 1.148099 2 20 0 -1.933846 -1.933846 -2.110663 3 20 0 2.750368 0.000000 1.148099 4 20 0 -2.750368 0.000000 1.148099 5 20 0 0.000000 -2.750368 1.148099 6 20 0 1.933846 1.933846 -2.110663 7 20 0 1.933846 -1.933846 -2.110663 8 20 0 -1.933846 1.933846 -2.110663 9 20 0 0.000000 0.000000 3.850259 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.025044 0.000000 3 Ca 3.889608 6.025044 0.000000 4 Ca 3.889608 3.876338 5.500737 0.000000 5 Ca 5.500737 3.876338 3.889608 3.889608 0.000000 6 Ca 3.876338 5.469742 3.876338 6.025044 6.025044 7 Ca 6.025044 3.867692 3.876338 6.025044 3.876338 8 Ca 3.876338 3.867692 6.025044 3.876338 6.025044 9 Ca 3.855671 6.558362 3.855671 3.855671 3.855671 6 7 8 9 6 Ca 0.000000 7 Ca 3.867692 0.000000 8 Ca 3.867692 5.469742 0.000000 9 Ca 6.558362 6.558362 6.558362 0.000000 SCF Done: E(RB+HF-PW91) = -6097.79646532 au E(9 atoms of Calcium) = -6097.588045 au Binding Energy = 5.67145 ev (0.63016 ev/atom)