============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=2 ===> UNITARY WEIGHTS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.240 0.240 CELL 6.98700 8.99500 12.19600 90.000 90.000 90.000 766.49500 ATOM GROUP INPUT COORDINATES AND THEIR S.U. Fe1 1 0.23550 0.25000 0.50400 0.00000 0.00000 0.00000 C1 1 0.50180 0.25000 0.57560 0.00000 0.00000 0.00000 C2 1 0.39540 0.37860 0.60840 0.00000 0.00000 0.00000 C3 1 0.22380 0.32980 0.66240 0.00000 0.00000 0.00000 C4 1 0.39540 0.12140 0.60840 0.00000 0.00000 0.00000 C5 1 0.22380 0.17020 0.66240 0.00000 0.00000 0.00000 H1 1 0.63800 0.25000 0.53390 0.00000 0.00000 0.00000 H2 1 0.43680 0.49280 0.59490 0.00000 0.00000 0.00000 H3 1 0.11430 0.40040 0.69680 0.00000 0.00000 0.00000 H4 1 0.43680 0.00720 0.59490 0.00000 0.00000 0.00000 H5 1 0.11430 0.09960 0.69680 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 33.89 19.47 19.40 2 ORTHOGONALIZATION MATRIX 4.963135 5.281198 -4.734536 -3.599755 7.281413 3.433952 3.350705 0.000000 10.702082 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP Fe1 0.00635 -0.00461 -1.50496 -0.00635 0.00461 -0.00002 C1 0.98904 -0.71735 0.15361 -0.00177 0.00006 -0.00322 C2 0.98484 0.71469 0.14812 0.00244 0.00261 0.00227 C3 -0.38023 1.16250 0.15105 0.00312 -0.00190 -0.00066 C4 -0.37349 -1.15809 0.14812 -0.00362 -0.00251 0.00227 C5 -1.22311 0.00039 0.15105 0.00277 -0.00039 -0.00066 H1 1.86245 -1.35083 0.16369 -0.00193 -0.00091 -0.01309 H2 1.85734 1.35083 0.14236 0.00318 0.00091 0.00824 H3 -0.71370 2.18887 0.15230 0.00305 -0.00170 -0.00170 H4 -0.70721 -2.18502 0.14236 -0.00344 -0.00215 0.00824 H5 -2.30229 -0.00138 0.15230 0.00256 0.00138 -0.00170 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. Fe1 1 0.00000 0.00000 -1.50498 0.00555 0.00555 0.00002 * C1 1 0.98727 -0.71730 0.15039 0.00255 0.00219 0.00208 * C2 1 0.98727 0.71730 0.15039 0.00255 0.00219 0.00208 C3 1 -0.37710 1.16061 0.15039 0.00184 0.00281 0.00208 C4 1 -0.37710 -1.16061 0.15039 0.00184 0.00281 0.00208 C5 1 -1.22034 0.00000 0.15039 0.00290 0.00170 0.00208 H1 1 1.86052 -1.35175 0.15060 0.00239 0.00220 0.00791 * H2 1 1.86052 1.35175 0.15060 0.00239 0.00220 0.00791 H3 1 -0.71066 2.18717 0.15060 0.00203 0.00254 0.00791 H4 1 -0.71066 -2.18717 0.15060 0.00203 0.00254 0.00791 H5 1 -2.29973 0.00000 0.15060 0.00259 0.00196 0.00791 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00311 0.00174 0.00382 0.00599 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00635 0.00461 0.01309 0.01326 DUE TO THE ATOMS Fe1 Fe1 H1 H1 Bond lengths and bond angles after symmetrization Fe1 -C1 2.0566 Fe1 -C2 2.0566 Fe1 -C3 2.0566 Fe1 -C4 2.0566 Fe1 -C5 2.0566 C1 -Fe1 2.0566 C1 -C2 1.4346 C1 -C4 1.4346 C1 -H1 1.0794 H1 -C1 1.0794 C1 -Fe1 -C2 40.826 C1 -Fe1 -C3 68.713 C1 -Fe1 -C4 40.826 C1 -Fe1 -C5 68.713 C2 -Fe1 -C3 40.826 C2 -Fe1 -C4 68.713 C2 -Fe1 -C5 68.713 C3 -Fe1 -C4 68.713 C3 -Fe1 -C5 40.826 C4 -Fe1 -C5 40.826 Fe1 -C1 -C2 69.587 Fe1 -C1 -C4 69.587 Fe1 -C1 -H1 126.409 C2 -C1 -C4 108.000 C2 -C1 -H1 126.000 C4 -C1 -H1 126.000 SYMMETRIZED FRACTIONAL COORDINATES Fe1 1 0.23451 0.25000 0.50431 0.00000 0.00000 0.00000 C1 1 0.50139 0.24989 0.57543 0.00000 0.00000 0.00000 C2 1 0.39561 0.37899 0.60855 0.00000 0.00000 0.00000 C3 1 0.22421 0.32983 0.66221 0.00000 0.00000 0.00000 C4 1 0.39537 0.12094 0.60862 0.00000 0.00000 0.00000 C5 1 0.22406 0.17035 0.66226 0.00000 0.00000 0.00000 H1 1 0.63697 0.24979 0.53300 0.00000 0.00000 0.00000 H2 1 0.43762 0.49309 0.59541 0.00000 0.00000 0.00000 H3 1 0.11462 0.40045 0.69654 0.00000 0.00000 0.00000 H4 1 0.43717 0.00678 0.59555 0.00000 0.00000 0.00000 H5 1 0.11434 0.09989 0.69663 0.00000 0.00000 0.00000 Schoenflies symbol = C5v CSM = 0.0046 Molecular RMS = 0.0068 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0131 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0110 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0131 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0075 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0131 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0075 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0131 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0111 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0019 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000