Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure -4.525764 0.485736 -0.554247 0.868293 -2.985277 -0.533224 -0.742581 -2.441530 3.172428 1.744767 0.503355 -1.838025 -1.643415 2.687809 -1.794244 -1.684821 -1.076309 -2.874863 4.703802 1.981015 0.013518 -1.051281 0.033660 0.572776 1.165228 3.184103 0.864195 2.414628 -0.385038 1.855274 -3.050256 -3.102640 0.065721 4.567042 -1.873841 -0.834200 -2.765643 2.988958 1.884890 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.414376 0.000000 3 Ca 6.063783 4.077061 0.000000 4 Ca 6.400621 3.826391 6.321699 0.000000 5 Ca 3.833361 6.331095 7.196489 4.031567 0.000000 6 Ca 3.987004 3.955480 6.270676 3.915666 3.916381 7 Ca 9.367129 6.298739 7.694199 3.790459 6.637374 8 Ca 3.680569 3.744593 3.602784 3.721620 3.605262 9 Ca 6.456048 6.332629 6.373023 3.850229 3.898984 10 Ca 7.398181 3.854520 3.991494 3.857255 6.263313 11 Ca 3.929112 3.965796 3.926074 6.294418 6.242434 12 Ca 9.398143 3.873838 6.675884 3.824129 7.765315 13 Ca 3.913251 7.398935 5.936391 6.354692 3.858252 6 7 8 9 10 6 Ca 0.000000 7 Ca 7.648822 0.000000 8 Ca 3.676903 6.101307 0.000000 9 Ca 6.344638 3.833090 3.863046 0.000000 10 Ca 6.297423 3.772345 3.719225 3.909220 0.000000 11 Ca 3.823280 9.272092 3.753583 7.611242 6.360254 12 Ca 6.624662 3.949334 6.097843 6.327691 3.752691 13 Ca 6.352150 7.765989 3.659845 4.065912 6.182227 11 12 13 11 Ca 0.000000 12 Ca 7.768078 0.000000 13 Ca 6.363799 9.209154 0.000000 SCF Done: E(RB+HF-PW91) = -8808.00029915 au E(13 atoms of Calcium) = -8807.627176 au Binding Energy = 10.15327 ev (0.7810 ev/atom)