============ 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= 0.100 0.100 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 0.00010 0.00100 0.00050 0.00000 0.00000 0.00000 H1 1 0.57724 0.00000 0.81850 0.00000 0.00000 0.00000 H2 1 0.57724 0.00000 -0.81650 0.00000 0.00000 0.00000 H3 1 -0.57724 0.81650 0.00000 0.00000 0.00000 0.00000 H4 1 -0.57724 -0.81650 0.00000 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 2.69 2.69 2.69 3 ORTHOGONALIZATION MATRIX 0.999999 -0.001297 0.000867 0.001529 0.707106 -0.707106 0.000304 0.707106 0.707107 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 0.00002 0.00018 0.00018 -0.00002 -0.00018 -0.00018 H1 0.57787 -0.57806 0.57806 -0.00032 0.00051 -0.00051 H2 0.57646 0.57806 -0.57806 0.00109 -0.00051 0.00051 H3 -0.57837 0.57629 0.57629 0.00082 0.00126 0.00126 H4 -0.57626 -0.57841 -0.57841 -0.00130 0.00086 0.00086 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 * H1 1 0.57755 -0.57755 0.57755 0.00088 0.00088 0.00088 * H2 1 0.57755 0.57755 -0.57755 0.00088 0.00088 0.00088 H3 1 -0.57755 0.57755 0.57755 0.00088 0.00088 0.00088 H4 1 -0.57755 -0.57755 -0.57755 0.00088 0.00088 0.00088 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00071 0.00066 0.00066 0.00122 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00130 0.00126 0.00126 0.00196 DUE TO THE ATOMS H4 H3 H3 H3 Bond lengths and bond angles after symmetrization C1 -H1 1.0003 C1 -H2 1.0003 C1 -H3 1.0003 C1 -H4 1.0003 H1 -C1 1.0003 H1 -C1 -H2 109.471 H1 -C1 -H3 109.471 H1 -C1 -H4 109.471 H2 -C1 -H3 109.471 H2 -C1 -H4 109.471 H3 -C1 -H4 109.471 Schoenflies symbol = Td CSM = 0.0002 Molecular RMS = 0.0014 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 0.0001 0.0018 3) [C2 ] -x,-y,z 0.0001 0.0013 4) [S4 ] -x,-z,y 0.0002 0.0023 5) [C2 ] x,-y,-z 0.0002 0.0018 6) [C2 ] -x,y,-z 0.0001 0.0016 7) [C3 ] z,x,y 0.0001 0.0018 8) [C3 ] -y,z,-x 0.0001 0.0017 9) [Cs ] -z,y,-x 0.0001 0.0015 10) [C3 ] -y,-z,x 0.0001 0.0015 11) [C3 ] y,-z,-x 0.0001 0.0014 12) [C3 ] z,-x,-y 0.0001 0.0015 13) [S4 ] y,-x,-z 0.0001 0.0015 14) [C3 ] -z,x,-y 0.0001 0.0014 15) [C3 ] -z,-x,y 0.0001 0.0017 16) [Cs ] x,z,y 0.0000 0.0007 17) [Cs ] z,y,x 0.0001 0.0015 18) [Cs ] y,x,z 0.0001 0.0015 19) [S4 ] z,-y,-x 0.0002 0.0017 20) [Cs ] -y,-x,z 0.0001 0.0015 21) [S4 ] -x,z,-y 0.0002 0.0023 22) [S4 ] -y,x,-z 0.0001 0.0015 23) [Cs ] x,-z,-y 0.0001 0.0018 24) [S4 ] -z,-y,x 0.0002 0.0017