============ 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 1.000 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C 1 1 0.00000 2.00000 0.00000 0.00000 0.00000 0.00000 C 2 1 -1.90211 0.61803 0.00000 0.00000 0.00000 0.00000 C 3 1 -1.05146 0.00000 -1.70130 0.00000 0.00000 0.00000 C 4 1 -1.17557 -1.61803 0.00000 0.00000 0.00000 0.00000 C 5 1 -0.32492 -1.00000 -1.70130 0.00000 0.00000 0.00000 C 6 1 1.17557 -1.61803 0.00000 0.00000 0.00000 0.00000 C 7 1 0.85065 -0.61803 -1.70130 0.00000 0.00000 0.00000 C 8 1 1.90211 0.61803 0.00000 0.00000 0.00000 0.00000 C 9 1 0.85065 0.61803 -1.70130 0.00000 0.00000 0.00000 C10 1 -0.32492 1.00000 -1.70130 0.00000 0.00000 0.00000 C11 1 0.52573 -1.61803 -1.05146 0.00000 0.00000 0.00000 C12 1 1.70130 0.00000 -1.05146 0.00000 0.00000 0.00000 C13 1 0.52573 1.61803 -1.05146 0.00000 0.00000 0.00000 C14 1 -1.37638 1.00000 -1.05146 0.00000 0.00000 0.00000 C15 1 -1.37638 -1.00000 -1.05146 0.00000 0.00000 0.00000 C16 1 1.37638 -1.00000 1.05146 0.00000 0.00000 0.00000 C17 1 1.37638 1.00000 1.05146 0.00000 0.00000 0.00000 C18 1 -0.52573 1.61803 1.05146 0.00000 0.00000 0.00000 C19 1 -1.70130 0.00000 1.05146 0.00000 0.00000 0.00000 C20 1 -0.52573 -1.61803 1.05146 0.00000 0.00000 0.00000 C21 1 0.32492 1.00000 1.70130 0.00000 0.00000 0.00000 C22 1 -0.85065 0.61803 1.70130 0.00000 0.00000 0.00000 C23 1 -0.85065 -0.61803 1.70130 0.00000 0.00000 0.00000 C24 1 0.32492 -1.00000 1.70130 0.00000 0.00000 0.00000 C25 1 1.05146 0.00000 1.70130 0.00000 0.00000 0.00000 C26 1 1.17557 1.61803 0.00000 0.00000 0.00000 0.00000 C27 1 -1.17557 1.61803 0.00000 0.00000 0.00000 0.00000 C28 1 -1.90211 -0.61803 0.00000 0.00000 0.00000 0.00000 C29 1 0.00000 -2.00000 0.00000 0.00000 0.00000 0.00000 C30 1 1.90211 -0.61803 0.00000 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 960.88 960.88 960.88 3 ORTHOGONALIZATION MATRIX -0.850651 0.000000 0.525731 0.447213 0.525731 0.723607 -0.276393 0.850651 -0.447214 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C 1 0.00000 1.05146 1.70130 0.00000 0.00000 0.00000 C 2 1.61803 -0.52573 1.05146 0.00000 0.00000 0.00000 C 3 0.00000 -1.70130 1.05146 0.00000 0.00000 0.00000 C 4 1.00000 -1.37638 -1.05146 0.00000 0.00000 0.00000 C 5 -0.61803 -1.90211 0.00000 0.00000 0.00000 0.00000 C 6 -1.00000 -0.32492 -1.70130 0.00000 0.00000 0.00000 C 7 -1.61803 -1.17557 0.00000 0.00000 0.00000 0.00000 C 8 -1.61803 1.17557 0.00000 0.00000 0.00000 0.00000 C 9 -1.61803 -0.52573 1.05146 0.00000 0.00000 0.00000 C10 -0.61803 -0.85065 1.70130 0.00000 0.00000 0.00000 C11 -1.00000 -1.37638 -1.05146 0.00000 0.00000 0.00000 C12 -2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C13 -1.00000 0.32492 1.70130 0.00000 0.00000 0.00000 C14 0.61803 -0.85065 1.70130 0.00000 0.00000 0.00000 C15 0.61803 -1.90211 0.00000 0.00000 0.00000 0.00000 C16 -0.61803 0.85065 -1.70130 0.00000 0.00000 0.00000 C17 -0.61803 1.90211 0.00000 0.00000 0.00000 0.00000 C18 1.00000 1.37638 1.05146 0.00000 0.00000 0.00000 C19 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C20 1.00000 -0.32492 -1.70130 0.00000 0.00000 0.00000 C21 0.61803 1.90211 0.00000 0.00000 0.00000 0.00000 C22 1.61803 1.17557 0.00000 0.00000 0.00000 0.00000 C23 1.61803 0.52573 -1.05146 0.00000 0.00000 0.00000 C24 0.61803 0.85065 -1.70130 0.00000 0.00000 0.00000 C25 0.00000 1.70130 -1.05146 0.00000 0.00000 0.00000 C26 -1.00000 1.37638 1.05146 0.00000 0.00000 0.00000 C27 1.00000 0.32492 1.70130 0.00000 0.00000 0.00000 C28 1.61803 -1.17557 0.00000 0.00000 0.00000 0.00000 C29 0.00000 -1.05146 -1.70130 0.00000 0.00000 0.00000 C30 -1.61803 0.52573 -1.05146 0.00000 0.00000 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C 1 1 0.00000 1.05146 1.70130 0.00000 0.00000 0.00000 * C 2 1 1.61803 -0.52573 1.05146 0.00000 0.00000 0.00000 C 3 1 0.00000 -1.70130 1.05146 0.00000 0.00000 0.00000 C 4 1 1.00000 -1.37638 -1.05146 0.00000 0.00000 0.00000 C 5 1 -0.61803 -1.90211 0.00000 0.00000 0.00000 0.00000 C 6 1 -1.00000 -0.32492 -1.70130 0.00000 0.00000 0.00000 C 7 1 -1.61803 -1.17557 0.00000 0.00000 0.00000 0.00000 C 8 1 -1.61803 1.17557 0.00000 0.00000 0.00000 0.00000 C 9 1 -1.61803 -0.52573 1.05146 0.00000 0.00000 0.00000 C10 1 -0.61803 -0.85065 1.70130 0.00000 0.00000 0.00000 C11 1 -1.00000 -1.37638 -1.05146 0.00000 0.00000 0.00000 C12 1 -2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C13 1 -1.00000 0.32492 1.70130 0.00000 0.00000 0.00000 C14 1 0.61803 -0.85065 1.70130 0.00000 0.00000 0.00000 C15 1 0.61803 -1.90211 0.00000 0.00000 0.00000 0.00000 C16 1 -0.61803 0.85065 -1.70130 0.00000 0.00000 0.00000 C17 1 -0.61803 1.90211 0.00000 0.00000 0.00000 0.00000 C18 1 1.00000 1.37638 1.05146 0.00000 0.00000 0.00000 C19 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C20 1 1.00000 -0.32492 -1.70130 0.00000 0.00000 0.00000 C21 1 0.61803 1.90211 0.00000 0.00000 0.00000 0.00000 C22 1 1.61803 1.17557 0.00000 0.00000 0.00000 0.00000 C23 1 1.61803 0.52573 -1.05146 0.00000 0.00000 0.00000 C24 1 0.61803 0.85065 -1.70130 0.00000 0.00000 0.00000 C25 1 0.00000 1.70130 -1.05146 0.00000 0.00000 0.00000 C26 1 -1.00000 1.37638 1.05146 0.00000 0.00000 0.00000 C27 1 1.00000 0.32492 1.70130 0.00000 0.00000 0.00000 C28 1 1.61803 -1.17557 0.00000 0.00000 0.00000 0.00000 C29 1 0.00000 -1.05146 -1.70130 0.00000 0.00000 0.00000 C30 1 -1.61803 0.52573 -1.05146 0.00000 0.00000 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00000 0.00000 0.00000 0.00000 DUE TO THE ATOMS C 4 C 8 C 7 C28 Bond lengths and bond angles after symmetrization C 1 -C13 1.2361 C 1 -C18 1.2361 C 1 -C26 1.2361 C 1 -C27 1.2361 C13 -C 1 -C18 144.000 C13 -C 1 -C26 60.000 C13 -C 1 -C27 108.000 C18 -C 1 -C26 108.000 C18 -C 1 -C27 60.000 C26 -C 1 -C27 144.000 Schoenflies symbol = Ih CSM = 0.0000 Molecular RMS = 0.0000 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)=0.0000 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)=0.0000 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 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)=0.0000 TYPE C5 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)=0.0000 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Ci -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.3090169944 -0.4253254042 0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 9 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.3090169944 0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169944 -0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 12 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.8090169944 0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 -0.1624598481 -0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 15 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.8090169944 -0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 18 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.3090169944 -0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.6881909602 0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 21 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 22 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 23 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 24 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.8090169944 0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 25 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.3090169944 0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 26 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 -0.4253254042 0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 27 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.6881909602 0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 28 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.8506508084 -0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 29 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.1624598481 -0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 30 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169944 -0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 31 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.3090169944 0.4253254042 -0.8506508083 -0.4253254042 -0.8618033988 -0.2763932023 0.8506508083 -0.2763932023 -0.4472135955 32 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.3090169944 0.9510565163 0.0000000000 -0.4253254042 0.1381966012 -0.8944271910 0.8506508083 -0.2763932023 -0.4472135955 33 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.5000000000 0.1624598481 0.8506508083 0.1624598482 0.9472135955 -0.2763932022 0.8506508083 -0.2763932023 -0.4472135955 34 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 0.5257311122 0.4472135955 0.7236067978 0.8506508083 -0.2763932023 -0.4472135955 35 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 0.1624598481 -0.6708203933 0.7236067977 0.8506508083 -0.2763932023 -0.4472135955 36 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.3090169944 0.4253254042 -0.8506508083 0.4253254042 0.8618033988 0.2763932023 -0.8506508083 0.2763932023 0.4472135955 37 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 -0.6881909602 -0.5257311121 -0.1624598481 0.6708203933 -0.7236067977 -0.8506508083 0.2763932023 0.4472135955 38 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000000 -0.8506508084 0.5257311121 -0.5257311122 -0.4472135955 -0.7236067978 -0.8506508083 0.2763932023 0.4472135955 39 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.5000000000 0.1624598481 0.8506508083 -0.1624598482 -0.9472135955 0.2763932022 -0.8506508083 0.2763932023 0.4472135955 40 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.3090169944 0.9510565163 0.0000000000 0.4253254042 -0.1381966012 0.8944271910 -0.8506508083 0.2763932023 0.4472135955 41 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169944 -0.4253254042 0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 42 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 43 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169943 0.4253254042 -0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 44 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169944 0.2628655560 -0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 45 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169943 -0.2628655561 0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 46 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169944 -0.4253254042 0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 47 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169943 -0.2628655561 0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 48 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169944 0.2628655560 -0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 49 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169943 0.4253254042 -0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 50 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 51 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.3090169944 0.4253254042 -0.8506508083 -0.9510565163 0.1381966012 -0.2763932023 0.0000000000 -0.8944271910 -0.4472135955 52 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4472135955 -0.8944271910 0.0000000000 -0.8944271910 -0.4472135955 53 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.3090169943 -0.4253254042 0.8506508083 0.9510565163 0.1381966011 -0.2763932022 0.0000000000 -0.8944271910 -0.4472135955 54 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.8090169944 -0.2628655560 0.5257311121 0.5877852523 -0.3618033989 0.7236067978 0.0000000000 -0.8944271910 -0.4472135955 55 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.8090169943 0.2628655561 -0.5257311121 -0.5877852523 -0.3618033989 0.7236067977 0.0000000000 -0.8944271910 -0.4472135955 56 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.3090169944 0.4253254042 -0.8506508083 0.9510565163 -0.1381966012 0.2763932023 0.0000000000 0.8944271910 0.4472135955 57 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 -0.8090169943 0.2628655561 -0.5257311121 0.5877852523 0.3618033989 -0.7236067977 0.0000000000 0.8944271910 0.4472135955 58 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 -0.8090169944 -0.2628655560 0.5257311121 -0.5877852523 0.3618033989 -0.7236067978 0.0000000000 0.8944271910 0.4472135955 59 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.3090169943 -0.4253254042 0.8506508083 -0.9510565163 -0.1381966011 0.2763932022 0.0000000000 0.8944271910 0.4472135955 60 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4472135955 0.8944271910 0.0000000000 0.8944271910 0.4472135955 61 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 0.1624598482 0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 62 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.3090169943 0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 63 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.3090169944 0.4253254041 -0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 64 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 65 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 66 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 0.1624598482 0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 67 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.8506508083 0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 68 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.6881909603 -0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 69 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 0.3090169944 0.4253254041 -0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 70 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.3090169943 0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 71 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.5000000000 -0.1624598482 -0.8506508083 -0.1624598481 0.9472135955 -0.2763932023 -0.8506508083 -0.2763932022 -0.4472135955 72 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.3090169943 -0.9510565163 0.0000000000 0.4253254042 0.1381966011 -0.8944271910 -0.8506508083 -0.2763932022 -0.4472135955 73 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.3090169944 -0.4253254041 0.8506508083 0.4253254041 -0.8618033989 -0.2763932022 -0.8506508083 -0.2763932022 -0.4472135955 74 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 -0.1624598482 -0.6708203932 0.7236067978 -0.8506508083 -0.2763932022 -0.4472135955 75 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 -0.5257311121 0.4472135955 0.7236067977 -0.8506508083 -0.2763932022 -0.4472135955 76 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.5000000000 -0.1624598482 -0.8506508083 0.1624598481 -0.9472135955 0.2763932023 0.8506508083 0.2763932022 0.4472135955 77 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000001 0.8506508083 -0.5257311121 0.5257311121 -0.4472135955 -0.7236067977 0.8506508083 0.2763932022 0.4472135955 78 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 0.6881909603 0.5257311121 0.1624598482 0.6708203932 -0.7236067978 0.8506508083 0.2763932022 0.4472135955 79 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs -0.3090169944 -0.4253254041 0.8506508083 -0.4253254041 0.8618033989 0.2763932022 0.8506508083 0.2763932022 0.4472135955 80 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.3090169943 -0.9510565163 0.0000000000 -0.4253254042 -0.1381966011 0.8944271910 0.8506508083 0.2763932022 0.4472135955 81 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.5257311122 0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 82 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169944 0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 83 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 84 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.5000000000 -0.6881909602 -0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 85 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 -0.2628655560 0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 86 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.0000000000 0.5257311122 0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 87 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.8090169944 -0.2628655560 0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 88 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.5000000000 -0.6881909602 -0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 89 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 -0.1624598482 -0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 90 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169944 0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 91 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 0.8506508084 0.4472135955 -0.2763932023 -0.5257311121 0.7236067978 -0.4472135955 92 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.8090169944 -0.5877852523 0.0000000000 0.2628655560 -0.3618033989 -0.8944271910 -0.5257311121 0.7236067978 -0.4472135955 93 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 -0.6881909603 -0.6708203932 -0.2763932022 -0.5257311121 0.7236067978 -0.4472135955 94 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.5000000000 0.6881909602 0.5257311121 -0.6881909602 -0.0527864044 0.7236067978 -0.5257311121 0.7236067978 -0.4472135955 95 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.8090169944 0.2628655560 -0.5257311121 0.2628655561 0.6381966011 0.7236067977 -0.5257311121 0.7236067978 -0.4472135955 96 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000000 -0.5257311122 -0.8506508083 -0.8506508084 -0.4472135955 0.2763932023 0.5257311121 -0.7236067978 0.4472135955 97 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.8090169944 0.2628655560 -0.5257311121 -0.2628655561 -0.6381966011 -0.7236067977 0.5257311121 -0.7236067978 0.4472135955 98 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.5000000000 0.6881909602 0.5257311121 0.6881909602 0.0527864044 -0.7236067978 0.5257311121 -0.7236067978 0.4472135955 99 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 0.1624598482 0.8506508083 0.6881909603 0.6708203932 0.2763932022 0.5257311121 -0.7236067978 0.4472135955 100 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 -0.8090169944 -0.5877852523 0.0000000000 -0.2628655560 0.3618033989 0.8944271910 0.5257311121 -0.7236067978 0.4472135955 101 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.1624598481 0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 102 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.8090169943 -0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955 103 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 104 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.8090169944 0.2628655561 -0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 105 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.4999999999 0.6881909603 0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 106 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 0.5000000000 0.1624598481 0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 107 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 -0.4999999999 0.6881909603 0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 108 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C5 -0.8090169944 0.2628655561 -0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 109 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 -0.0000000001 -0.5257311121 -0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 110 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C3 0.8090169943 -0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 111 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 0.6881909602 -0.6708203933 -0.2763932023 0.5257311121 0.7236067977 -0.4472135955 112 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.8090169943 0.5877852523 0.0000000000 -0.2628655561 -0.3618033989 -0.8944271910 0.5257311121 0.7236067977 -0.4472135955 113 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000001 0.5257311121 0.8506508083 -0.8506508083 0.4472135955 -0.2763932022 0.5257311121 0.7236067977 -0.4472135955 114 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.8090169944 -0.2628655561 0.5257311121 -0.2628655560 0.6381966011 0.7236067978 0.5257311121 0.7236067977 -0.4472135955 115 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.4999999999 -0.6881909603 -0.5257311121 0.6881909603 -0.0527864045 0.7236067977 0.5257311121 0.7236067977 -0.4472135955 116 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 -0.5000000000 -0.1624598481 -0.8506508083 -0.6881909602 0.6708203933 0.2763932023 -0.5257311121 -0.7236067977 0.4472135955 117 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 0.4999999999 -0.6881909603 -0.5257311121 -0.6881909603 0.0527864045 -0.7236067977 -0.5257311121 -0.7236067977 0.4472135955 118 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S10 0.8090169944 -0.2628655561 0.5257311121 0.2628655560 -0.6381966011 -0.7236067978 -0.5257311121 -0.7236067977 0.4472135955 119 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 0.0000000001 0.5257311121 0.8506508083 0.8506508083 -0.4472135955 0.2763932022 -0.5257311121 -0.7236067977 0.4472135955 120 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE S6 -0.8090169943 0.5877852523 0.0000000000 0.2628655561 0.3618033989 0.8944271910 -0.5257311121 -0.7236067977 0.4472135955