Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure -1.869142 0.305440 -1.943606 -4.737647 -1.867872 -0.654745 1.617633 -1.367636 -2.936419 -1.033153 2.941743 0.802577 -0.750949 -3.002548 -0.112921 4.484223 0.455066 -1.030660 1.149091 -1.131399 3.458467 1.010212 0.031407 0.217328 1.465510 2.532515 -2.162889 3.178038 -2.795048 0.506005 2.833125 2.451728 1.924119 -4.845760 1.795765 -0.056378 -2.501182 -0.349160 1.989122 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.822665 0.000000 3 Ca 3.992801 6.770957 0.000000 4 Ca 3.897499 6.243354 6.291066 0.000000 5 Ca 3.942658 4.180290 4.031781 6.020994 0.000000 6 Ca 6.420366 9.517365 3.895060 6.323429 6.340691 7 Ca 6.352687 7.219044 6.416377 5.329767 4.457147 8 Ca 3.610458 6.116017 3.503198 3.603875 3.523583 9 Ca 4.015949 7.753519 3.979028 3.899330 6.304917 10 Ca 6.409965 8.053886 4.040130 7.122700 3.982846 11 Ca 6.455785 9.089888 6.299983 4.055376 6.836976 12 Ca 3.826612 3.713753 7.750948 4.072720 6.308287 13 Ca 4.036623 3.781309 6.500991 3.793816 3.810822 6 7 8 9 10 6 Ca 0.000000 7 Ca 5.813108 0.000000 8 Ca 3.715603 3.446213 0.000000 9 Ca 3.835410 6.717442 3.482566 0.000000 10 Ca 3.825010 3.949859 3.573745 6.199894 0.000000 11 Ca 3.929822 4.246055 3.477657 4.310514 5.445977 12 Ca 9.476037 7.540601 6.122114 6.694200 9.261381 13 Ca 7.652564 4.011903 3.951452 6.424787 6.358895 11 12 13 11 Ca 0.000000 12 Ca 7.957257 0.000000 13 Ca 6.025282 3.779129 0.000000 SCF Done: E(RB+HF-PW91) = -8807.99711443 au E(13 atoms of Calcium) = -8807.627176 au Binding Energy = 10.0666 ev (0.77436 ev/atom)