============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.900 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. S 1 0.00000 0.00000 -0.79700 0.00000 0.00000 0.00000 O 1 1.43596 0.00000 -0.97567 0.00000 0.00000 0.00000 O 1 -0.71798 -1.24357 -0.97567 0.00000 0.00000 0.00000 N 1 0.00000 0.00000 0.87288 0.00000 0.00000 0.00000 O 1 -0.71788 1.24357 -0.97577 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 98.97 87.74 87.74 2 ORTHOGONALIZATION MATRIX 0.500001 -0.866025 0.000181 0.866025 0.500001 -0.000041 -0.000054 0.000177 1.000000 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP S -0.00004 -0.00001 -0.15746 0.00004 0.00001 0.00000 O 0.71791 1.24358 -0.33621 0.00006 -0.00002 0.00004 O 0.71790 -1.24358 -0.33631 0.00007 0.00002 0.00015 N 0.00026 -0.00008 1.51242 -0.00026 0.00008 0.00000 O -1.43597 0.00008 -0.33597 0.00003 -0.00008 -0.00019 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. S 1 0.00000 0.00000 -0.15746 0.00003 0.00003 0.00000 * O 1 0.71797 1.24356 -0.33616 0.00006 0.00004 0.00014 * O 1 0.71797 -1.24356 -0.33616 0.00006 0.00004 0.00014 N 1 0.00000 0.00000 1.51242 0.00020 0.00020 0.00000 * O 1 -1.43594 0.00000 -0.33616 0.00002 0.00007 0.00014 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00009 0.00004 0.00008 0.00015 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00026 0.00008 0.00019 0.00028 DUE TO THE ATOMS N O O N Bond lengths and bond angles after symmetrization S - O 1.4470 S - O 1.4470 S - N 1.6699 S - O 1.4470 O - S 1.4470 N - S 1.6699 O - S - O 118.498 O - S - N 97.094 O - S - O 118.498 O - S - N 97.094 O - S - O 118.498 N - S - O 97.094 Schoenflies symbol = C3v CSM = 0.0000 Molecular RMS = 0.0002 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)=0.0003 TYPE C3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0001 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)=0.0003 TYPE C3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0003 TYPE Cs -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0002 TYPE Cs -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 SYMMETRY OPERATIONS IN HEXAGONAL COORDINATES Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C3 ] -y,x-y,z 0.0000 0.0003 3) [Cs ] x-y,-y,z 0.0000 0.0001 4) [C3 ] -x+y,-x,z 0.0000 0.0003 5) [Cs ] y,x,z 0.0000 0.0003 6) [Cs ] -x,-x+y,z 0.0000 0.0002 OBLIQUE COORDINATES (HEXAGONAL SYSTEM) S 0.00000 0.00000 -0.15746 O 1.43594 1.43594 -0.33616 O 0.00000 -1.43594 -0.33616 N 0.00000 0.00000 1.51242 O -1.43594 0.00000 -0.33616