============ 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 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C1 1 0.00000 0.00000 -1.53906 0.00000 0.00000 0.00000 C21 1 1.45218 0.00000 -1.02646 0.00000 0.00000 0.00000 C22 1 -0.72609 1.25763 -1.02646 0.00000 0.00000 0.00000 C23 1 -0.72609 -1.25763 -1.02646 0.00000 0.00000 0.00000 C31 1 1.45218 0.00000 0.51354 0.00000 0.00000 0.00000 C32 1 -0.72609 1.25763 0.51354 0.00000 0.00000 0.00000 C33 1 -0.72609 -1.25763 0.51354 0.00000 0.00000 0.00000 C41 1 -1.45218 0.00000 1.02614 0.00000 0.00000 0.00000 C42 1 0.72609 -1.25763 1.02614 0.00000 0.00000 0.00000 C43 1 0.72609 1.25763 1.02614 0.00000 0.00000 0.00000 H1 1 0.00000 0.00000 -2.61907 0.00000 0.00000 0.00000 H211 1 1.96121 -0.88181 -1.38659 0.00000 0.00000 0.00000 H212 1 1.96121 0.88181 -1.38659 0.00000 0.00000 0.00000 H221 1 -0.21693 2.13936 -1.38659 0.00000 0.00000 0.00000 H222 1 -1.74428 1.25755 -1.38659 0.00000 0.00000 0.00000 H231 1 -1.74428 -1.25755 -1.38659 0.00000 0.00000 0.00000 H232 1 -0.21693 -2.13936 -1.38659 0.00000 0.00000 0.00000 H31 1 2.47012 0.00000 0.87439 0.00000 0.00000 0.00000 H32 1 -1.23506 2.13919 0.87439 0.00000 0.00000 0.00000 H33 1 -1.23506 -2.13919 0.87439 0.00000 0.00000 0.00000 H411 1 -2.47015 0.00000 0.66536 0.00000 0.00000 0.00000 H412 1 -1.45301 0.00000 2.10615 0.00000 0.00000 0.00000 H421 1 1.23507 2.13921 0.66536 0.00000 0.00000 0.00000 H422 1 0.72651 1.25834 2.10615 0.00000 0.00000 0.00000 H431 1 1.23507 -2.13921 0.66536 0.00000 0.00000 0.00000 H432 1 0.72651 -1.25834 2.10615 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 299.21 299.07 299.07 3 ORTHOGONALIZATION MATRIX 0.817188 0.000000 -0.576371 -0.407556 0.707107 -0.577839 0.407556 0.707107 0.577839 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 0.88710 0.88936 -0.88936 0.00202 -0.00024 0.00024 C21 1.77835 0.00131 -0.00131 -0.00012 -0.00131 0.00131 C22 -0.00170 1.77836 0.00020 0.00170 -0.00012 -0.00020 C23 -0.00170 -0.00020 -1.77836 0.00170 0.00020 0.00012 C31 0.89074 -0.88856 0.88856 -0.00162 -0.00056 0.00056 C32 -0.88932 0.88848 0.89007 0.00020 0.00063 -0.00095 C33 -0.88932 -0.89007 -0.88848 0.00020 0.00095 -0.00063 C41 -1.77812 -0.00107 0.00107 -0.00012 0.00107 -0.00107 C42 0.00194 -1.77812 -0.00044 -0.00194 -0.00012 0.00044 C43 0.00194 0.00044 1.77812 -0.00194 -0.00044 0.00012 H1 1.50958 1.51343 -1.51343 0.00308 -0.00077 0.00077 H211 2.40189 -0.62158 -0.62548 -0.00012 -0.00196 0.00194 H212 2.40189 0.62548 0.62158 -0.00012 -0.00194 0.00196 H221 0.62194 2.40242 0.62309 0.00160 -0.00064 0.00045 H222 -0.62619 2.40137 -0.62292 0.00265 0.00041 -0.00062 H231 -0.62619 0.62292 -2.40137 0.00265 0.00062 -0.00041 H232 0.62194 -0.62309 -2.40242 0.00160 -0.00045 0.00064 H31 1.51461 -1.51194 1.51194 -0.00195 -0.00072 0.00072 H32 -1.51322 1.51076 1.51451 0.00056 0.00190 -0.00185 H33 -1.51322 -1.51451 -1.51076 0.00056 0.00185 -0.00190 H411 -2.40204 0.62228 -0.62228 0.00027 0.00126 -0.00126 H412 -2.40128 -0.62481 0.62481 -0.00050 0.00127 -0.00127 H421 0.62582 0.62485 2.40045 -0.00228 -0.00131 0.00132 H422 -0.62020 -0.62330 2.40286 -0.00334 -0.00024 -0.00109 H431 0.62582 -2.40045 -0.62485 -0.00228 -0.00132 0.00131 H432 -0.62020 -2.40286 0.62330 -0.00334 0.00109 0.00024 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 0.88912 0.88912 -0.88912 0.00092 0.00092 0.00092 * C21 1 1.77824 0.00000 0.00000 0.00012 0.00128 0.00128 * C22 1 0.00000 1.77824 0.00000 0.00128 0.00012 0.00128 C23 1 0.00000 0.00000 -1.77824 0.00128 0.00128 0.00012 C31 1 0.88912 -0.88912 0.88912 0.00092 0.00092 0.00092 C32 1 -0.88912 0.88912 0.88912 0.00092 0.00092 0.00092 C33 1 -0.88912 -0.88912 -0.88912 0.00092 0.00092 0.00092 C41 1 -1.77824 0.00000 0.00000 0.00012 0.00128 0.00128 C42 1 0.00000 -1.77824 0.00000 0.00128 0.00012 0.00128 C43 1 0.00000 0.00000 1.77824 0.00128 0.00128 0.00012 H1 1 1.51266 1.51266 -1.51266 0.00159 0.00159 0.00159 * H211 1 2.40178 -0.62354 -0.62354 0.00078 0.00180 0.00180 * H212 1 2.40178 0.62354 0.62354 0.00078 0.00180 0.00180 H221 1 0.62354 2.40178 0.62354 0.00180 0.00078 0.00180 H222 1 -0.62354 2.40178 -0.62354 0.00180 0.00078 0.00180 H231 1 -0.62354 0.62354 -2.40178 0.00180 0.00180 0.00078 H232 1 0.62354 -0.62354 -2.40178 0.00180 0.00180 0.00078 H31 1 1.51266 -1.51266 1.51266 0.00159 0.00159 0.00159 H32 1 -1.51266 1.51266 1.51266 0.00159 0.00159 0.00159 H33 1 -1.51266 -1.51266 -1.51266 0.00159 0.00159 0.00159 H411 1 -2.40178 0.62354 -0.62354 0.00078 0.00180 0.00180 H412 1 -2.40178 -0.62354 0.62354 0.00078 0.00180 0.00180 H421 1 0.62354 0.62354 2.40178 0.00180 0.00180 0.00078 H422 1 -0.62354 -0.62354 2.40178 0.00180 0.00180 0.00078 H431 1 0.62354 -2.40178 -0.62354 0.00180 0.00078 0.00180 H432 1 -0.62354 -2.40178 0.62354 0.00180 0.00078 0.00180 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00148 0.00090 0.00090 0.00227 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00334 0.00196 0.00196 0.00352 DUE TO THE ATOMS H422 H211 H212 H422 Bond lengths and bond angles after symmetrization C1 -C21 1.5400 C1 -C22 1.5400 C1 -C23 1.5400 C1 -H1 1.0800 C21 -C1 1.5400 C21 -C31 1.5400 C21 -H211 1.0800 C21 -H212 1.0800 H1 -C1 1.0800 H211 -C21 1.0800 C21 -C1 -C22 109.471 C21 -C1 -C23 109.471 C21 -C1 -H1 109.471 C22 -C1 -C23 109.471 C22 -C1 -H1 109.471 C23 -C1 -H1 109.471 C1 -C21 -C31 109.471 C1 -C21 -H211 109.471 C1 -C21 -H212 109.471 C31 -C21 -H211 109.471 C31 -C21 -H212 109.471 H211 -C21 -H212 109.471 Schoenflies symbol = Td CSM = 0.0006 Molecular RMS = 0.0024 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 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,z,x 0.0002 0.0027 3) [C2 ] -x,-y,z 0.0003 0.0032 4) [S4 ] -x,-z,y 0.0006 0.0035 5) [C2 ] x,-y,-z 0.0005 0.0031 6) [C2 ] -x,y,-z 0.0003 0.0032 7) [C3 ] z,x,y 0.0002 0.0027 8) [C3 ] -y,z,-x 0.0002 0.0027 9) [Cs ] -z,y,-x 0.0004 0.0027 10) [C3 ] -y,-z,x 0.0006 0.0036 11) [C3 ] y,-z,-x 0.0005 0.0031 12) [C3 ] z,-x,-y 0.0006 0.0036 13) [S4 ] y,-x,-z 0.0003 0.0032 14) [C3 ] -z,x,-y 0.0005 0.0031 15) [C3 ] -z,-x,y 0.0002 0.0027 16) [Cs ] x,z,y 0.0005 0.0031 17) [Cs ] z,y,x 0.0004 0.0029 18) [Cs ] y,x,z 0.0004 0.0027 19) [S4 ] z,-y,-x 0.0003 0.0032 20) [Cs ] -y,-x,z 0.0004 0.0029 21) [S4 ] -x,z,-y 0.0006 0.0035 22) [S4 ] -y,x,-z 0.0003 0.0032 23) [Cs ] x,-z,-y 0.0000 0.0000 24) [S4 ] -z,-y,x 0.0003 0.0032