AMS 2021.101 r94406 2021-05-14 2025-09-05T11:38:28.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.943;0,0,1.943;-1.7049,1.7049,1.988;0,0,-4.4126;;1.7049,1.7049,1.988;0,0,4.4126;-1.7049,-1.7049,1.988;-1.7049,-1.7049,-1.988;1.7049,1.7049,-1.988;1.7049,-1.7049,-1.988;-1.7049,1.7049,-1.988;1.7049,-1.7049,1.988;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1045.50352179 2511.05319904 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 -1.852601829999999 adf.R=1.967 Tc 0.0 0.0 1.852601830000001 adf.R=1.967 Cl -1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 -4.23984125 adf.R=2.05 O 0.0 0.0 0.0 adf.R=1.72 Cl 1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 4.239841250000001 adf.R=2.05 Cl -1.67776455 -1.67776455 1.96033781 adf.R=2.05 Cl -1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl -1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 1.96033781 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 6 XC GGA PBE End Symmetry NOSYM Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM -4 6 SCF CONVERGED 561.683434 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -2.70617653 -73.638849 -4 GEOMETRY CONVERGED 0.00000000214510 0.00004544406191 0.00001611671791 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.1718 1.1718 -0.5478 -0.5932 -0.7751 -0.5478 -0.5932 -0.5478 -0.5478 -0.5478 -0.5478 -0.5478 -0.5478 2.4183 2.4183 0.0685 0.0279 0.5596 0.0685 0.0279 0.0685 0.0685 0.0685 0.0685 0.0685 0.0685 A B A B A B A B A B A B A B A B A B A B A B A B A B 1.1139 1.0753 1.1139 1.0753 1.9925 1.9943 1.9879 1.9893 0.9688 0.9640 1.9925 1.9943 1.9879 1.9893 1.9925 1.9943 1.9925 1.9943 1.9925 1.9943 1.9925 1.9943 1.9925 1.9943 1.9925 1.9943 3.2067 3.1548 3.2067 3.1548 5.7998 5.7356 5.8087 5.7851 2.6823 2.1353 5.7998 5.7356 5.8087 5.7851 5.7998 5.7356 5.7998 5.7356 5.7998 5.7356 5.7998 5.7356 5.7998 5.7356 5.7998 5.7356 3.8027 1.4748 3.8027 1.4749 0.0158 0.0098 0.0140 0.0082 0.0163 0.0085 0.0158 0.0098 0.0140 0.0082 0.0158 0.0098 0.0158 0.0098 0.0158 0.0098 0.0158 0.0098 0.0158 0.0098 0.0158 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -21.869 1.00 49 A 94.70 1.99 1.99 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 13 2 1 O Tc Tc -18.867 1.00 50 A 11.09 11.09 11.09 11.08 11.08 11.08 11.08 11.08 3.77 3.77 1.06 1.06 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -5.052 -5.052 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 5 7 3 10 11 9 8 6 4 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.854 1.00 51 A 10.78 10.78 10.78 10.78 10.78 10.78 10.78 10.78 5.26 5.26 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 10 9 8 12 5 7 3 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -18.519 1.00 52 A 12.09 12.09 12.08 12.08 12.08 12.08 12.08 12.07 1.98 1.98 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 12 10 5 7 9 8 11 3 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.491 1.00 53 A 24.84 24.81 24.78 24.77 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 11 12 10 3 Cl Cl Cl Cl -18.491 1.00 54 A 24.81 24.81 24.79 24.79 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 5 7 9 8 Cl Cl Cl Cl -18.483 1.00 55 A 12.17 12.15 12.14 12.14 12.14 12.14 12.12 12.10 1.92 1.92 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 3 8 9 5 7 12 11 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.450 1.00 56 A 24.88 24.87 24.86 24.85 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 3 12 11 10 Cl Cl Cl Cl -18.450 1.00 57 A 24.88 24.88 24.86 24.86 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 9 8 7 5 Cl Cl Cl Cl -18.329 1.00 58 A 43.46 43.44 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.15 1.15 2 2 2 2 2 2 2 2 2 2 1 1 S S S S S S S S S S D:z2 D:z2 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 6 4 3 7 5 12 9 8 11 10 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.323 1.00 59 A 45.15 45.13 2 2 S S -20.730 -20.730 2.00 2.00 4 6 Cl Cl -10.084 1.00 60 A 50.98 17.06 17.06 4.37 4.37 1.30 1.30 1 1 1 2 2 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 -9.089 -6.613 -6.613 -8.622 -8.622 3.846 3.846 1.33 1.00 1.00 1.67 1.67 0.00 0.00 13 2 1 6 4 2 1 O Tc Tc Cl Cl Tc Tc -8.844 1.00 61 A 6.42 6.42 4.66 4.66 4.66 4.66 4.66 4.66 4.66 4.66 4.66 4.66 4.65 4.65 4.65 4.65 4.65 4.65 3.31 3.31 1.03 1.03 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 D:z2 D:z2 P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x S S S S -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 0.762 0.762 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 0.00 2 1 11 10 11 10 12 3 12 3 5 5 7 7 9 9 8 8 2 1 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.824 1.00 62 A 19.93 19.92 3.53 3.53 3.53 3.53 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 7 7 5 5 8 8 9 9 11 10 12 3 11 10 12 3 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.790 1.00 63 A 19.89 19.89 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 3.52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 12 12 3 3 10 10 11 11 8 9 8 9 5 7 5 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.767 1.00 64 A 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.71 4.70 4.70 4.70 4.70 3.41 3.41 2.89 2.89 1.68 1.68 1.66 1.66 1.16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 3 3 1 P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x D:z2 D:z2 S S P:z P:z S S P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -5.052 -5.052 -8.622 -8.622 0.762 0.762 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 0.00 0.00 1.33 9 9 8 8 7 7 5 5 12 3 12 3 10 11 10 11 1 2 1 2 4 6 1 2 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Tc Tc O -8.747 1.00 65 A 16.53 16.53 10.29 10.29 10.29 10.29 5.05 5.05 5.05 5.05 1.21 1.21 1.21 1.21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 P:y P:x D:yz D:yz D:xz D:xz P:z P:z P:z P:z P:y P:y P:x P:x -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 13 1 2 1 2 12 10 11 3 4 6 4 6 O O Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.747 1.00 66 A 16.53 16.53 10.29 10.29 10.29 10.29 5.05 5.05 5.05 5.05 1.21 1.21 1.21 1.21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:y D:xz D:xz D:yz D:yz P:z P:z P:z P:z P:x P:x P:y P:y -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 13 2 1 2 1 5 7 8 9 6 4 6 4 O O Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.260 1.00 67 A 20.02 20.02 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 3.70 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 12 12 7 5 5 7 3 3 10 10 8 9 11 11 9 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.193 1.00 68 A 20.45 20.45 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 3.63 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 11 11 10 10 8 9 9 8 12 12 5 7 7 5 3 3 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.969 1.00 69 A 32.77 32.77 6.59 6.59 1.94 1.94 1.61 1.61 1.61 1.61 1.61 1.61 1.61 1.61 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 1 2 1 2 11 12 5 7 8 9 10 3 Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.814 1.00 70 A 7.57 7.57 7.57 7.57 5.87 5.87 5.87 5.87 5.34 5.34 5.34 5.34 2.16 2.16 2.16 2.16 2.16 2.16 2.16 2.16 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz D:xz D:xz P:y P:y P:x P:x P:z P:z P:z P:z P:x P:x P:y P:y P:x P:x P:y P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 2 1 4 6 4 6 10 12 11 3 11 10 11 10 3 12 3 12 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.814 1.00 71 A 7.57 7.57 7.57 7.57 5.87 5.87 5.87 5.87 5.34 5.34 5.34 5.34 2.16 2.16 2.16 2.16 2.16 2.16 2.16 2.16 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz D:yz D:yz P:x P:x P:y P:y P:z P:z P:z P:z P:y P:y P:x P:x P:y P:y P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 6 4 6 4 7 5 8 9 7 5 5 7 9 8 8 9 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.647 1.00 72 A 7.69 7.69 7.69 7.69 7.68 7.68 7.68 7.68 2.59 2.59 2.58 2.58 1.85 1.85 1.79 1.79 1.79 1.79 1.78 1.78 1.78 1.78 1.25 1.25 1.24 1.24 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 0.00 0.00 3 12 10 11 3 12 10 11 6 4 6 4 13 13 5 7 8 9 7 5 9 8 2 1 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -7.647 1.00 73 A 7.69 7.69 7.69 7.69 7.68 7.68 7.68 7.68 2.59 2.58 2.58 2.58 1.85 1.85 1.79 1.79 1.79 1.79 1.78 1.78 1.78 1.78 1.25 1.25 1.24 1.24 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 0.00 0.00 9 8 7 5 8 9 5 7 4 6 4 6 13 13 10 11 12 3 10 11 12 3 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -7.356 1.00 74 A 26.35 26.35 13.40 3.23 3.23 3.23 3.23 3.23 3.23 3.23 3.23 1.32 1.32 2 2 1 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 4 6 13 10 12 11 5 7 3 9 8 1 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.262 1.00 75 A 6.99 6.99 6.99 6.99 6.99 6.99 6.99 6.99 3.53 3.53 3.53 3.53 2.63 2.63 2.63 2.63 1.81 1.81 1.81 1.81 1.80 1.80 1.80 1.80 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z D:yz D:yz D:xz D:xz P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 3 10 12 11 3 10 12 11 3 12 10 2 1 2 1 5 7 9 8 7 5 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.262 1.00 76 A 6.99 6.99 6.99 6.99 6.99 6.99 6.99 6.99 3.53 3.53 3.53 3.53 2.63 2.63 2.63 2.63 1.81 1.81 1.81 1.81 1.80 1.80 1.80 1.80 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z D:xz D:xz D:yz D:yz P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 8 9 5 7 9 8 7 8 5 9 1 2 1 2 11 10 3 12 11 10 3 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -6.650 1.00 77 A 10.51 10.51 10.51 10.51 10.51 10.51 10.51 10.51 6.08 6.08 1.07 1.07 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 10 11 12 3 5 7 8 9 4 6 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.436 1.00 78 A 12.48 12.48 12.48 12.48 12.48 12.48 12.48 12.48 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 8 9 10 12 11 3 Cl Cl Cl Cl Cl Cl Cl Cl -6.369 1.00 79 A 9.83 9.83 9.83 9.83 9.83 9.83 9.83 9.83 2.36 2.36 2.00 2.00 2.00 2.00 2 2 2 2 2 2 2 2 1 1 2 2 2 2 P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 10 11 10 11 12 3 12 3 13 13 4 6 4 6 Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl -6.369 1.00 80 A 9.83 9.83 9.83 9.83 9.83 9.83 9.83 9.83 2.36 2.36 2.00 2.00 2.00 2.00 2 2 2 2 2 2 2 2 1 1 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 7 5 5 7 9 8 8 9 13 13 6 4 6 4 Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl -6.273 1.00 81 A 10.04 10.04 10.04 10.04 10.04 10.04 10.03 10.03 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 3 11 10 12 3 11 10 7 9 8 5 5 8 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.273 1.00 82 A 10.04 10.04 10.04 10.04 10.04 10.04 10.03 10.03 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 7 5 9 8 5 7 3 12 10 11 3 12 10 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.238 1.00 83 A 10.75 10.75 10.75 10.75 7.59 7.59 3.41 3.41 3.41 3.41 3.41 3.41 3.41 3.41 1.95 1.95 1.95 1.95 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:y P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 4 6 13 13 10 11 3 12 10 11 3 12 11 12 3 10 Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.238 1.00 84 A 10.75 10.75 10.75 10.75 7.59 7.59 3.41 3.41 3.41 3.41 3.41 3.41 3.41 3.41 1.95 1.95 1.95 1.95 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 6 4 13 13 5 9 7 8 7 8 5 9 8 5 9 7 Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.051 1.00 85 A 12.64 12.63 12.63 12.63 12.59 12.59 12.59 12.59 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 11 3 10 8 9 5 7 Cl Cl Cl Cl Cl Cl Cl Cl -6.041 1.00 86 A 11.30 11.30 8.87 8.87 8.87 8.87 8.83 8.83 8.83 8.83 6.31 -1.15 2 2 2 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 9.585 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 4 6 8 9 5 7 12 11 3 10 13 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -5.878 1.00 87 A 16.05 16.05 16.05 16.04 7.02 7.02 7.01 7.01 3.03 3.03 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:x P:y P:x P:y P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 10 11 3 12 4 4 6 6 13 13 Cl Cl Cl Cl Cl Cl Cl Cl O O -5.878 1.00 88 A 16.05 16.05 16.04 16.04 7.02 7.02 7.01 7.01 3.03 3.03 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:y P:x P:y P:x P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 7 5 9 8 6 6 4 4 13 13 Cl Cl Cl Cl Cl Cl Cl Cl O O -5.856 1.00 89 A 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:y P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 3 7 5 9 8 11 11 10 10 7 5 12 12 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.845 1.00 90 A 17.69 17.69 17.68 17.68 5.73 5.73 5.72 5.72 1.02 1.02 1.02 1.02 2 2 2 2 2 2 2 2 1 1 1 1 P:x P:y P:x P:y P:z P:z P:z P:z D:xz D:yz D:xz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 6 6 4 4 3 12 11 10 1 1 2 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -5.845 1.00 91 A 17.69 17.69 17.68 17.68 5.73 5.73 5.72 5.72 1.02 1.02 1.02 1.02 2 2 2 2 2 2 2 2 1 1 1 1 P:y P:x P:y P:x P:z P:z P:z P:z D:yz D:xz D:yz D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 4 4 6 6 8 9 7 5 2 2 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -5.805 1.00 92 A 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 3 11 11 9 8 10 10 8 9 7 5 7 5 12 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.963 1.00 93 A 29.40 29.39 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 2.51 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 3 3 5 7 7 5 12 12 8 9 11 11 8 9 10 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.919 1.00 94 A 28.99 28.98 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 2.57 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 9 8 9 10 10 11 11 3 3 7 5 7 5 12 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.902 1.00 95 A 13.35 13.35 13.35 13.35 10.52 10.52 10.52 10.52 1 1 1 1 2 2 2 2 D:xz D:xz D:yz D:yz P:z P:z P:z P:z -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 2 1 2 1 3 11 12 10 Tc Tc Tc Tc Cl Cl Cl Cl -4.902 1.00 96 A 13.35 13.35 13.35 13.35 10.52 10.52 10.52 10.52 1 1 1 1 2 2 2 2 D:yz D:xz D:yz D:xz P:z P:z P:z P:z -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 2 2 1 1 9 8 5 7 Tc Tc Tc Tc Cl Cl Cl Cl -3.808 1.00 97 A 18.31 18.30 13.36 13.36 13.36 13.36 1.26 1.26 1.26 1.26 1 1 1 1 1 1 2 2 2 2 P:y P:x D:yz D:yz D:xz D:xz P:y P:y P:x P:x -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 13 13 1 2 1 2 6 4 6 4 O O Tc Tc Tc Tc Cl Cl Cl Cl -3.808 1.00 98 A 18.31 18.30 13.36 13.36 13.36 13.36 1.26 1.26 1.26 1.26 1 1 1 1 1 1 2 2 2 2 P:x P:y D:xz D:yz D:xz D:yz P:x P:x P:y P:y -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 13 13 2 2 1 1 4 6 4 6 O O Tc Tc Tc Tc Cl Cl Cl Cl -2.403 0.00 99 A 31.02 31.02 8.95 8.95 2.75 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:x P:y P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:y P:x P:x P:y -6.613 -6.613 -8.622 -8.622 -24.020 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 6 4 13 11 10 3 12 11 10 7 7 3 12 8 8 5 5 9 9 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.330 0.00 100 A 27.24 27.23 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 2.90 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 7 7 5 5 3 12 3 12 8 8 9 9 11 10 11 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.276 0.00 101 A 27.02 27.01 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 2.94 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 9 8 9 10 10 11 11 3 3 12 12 5 7 5 7 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -0.796 0.00 102 A 26.04 26.03 20.03 3.93 3.93 2.40 2.40 -1.48 -1.48 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z P:z S S D:z2 D:z2 P:x P:y P:y P:y P:x P:x P:y P:x P:y P:x P:x P:x P:y P:y P:x P:y -6.613 -6.613 -9.089 -8.622 -8.622 -5.052 -5.052 3.846 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 1.67 1.67 2.00 2.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 13 4 6 1 2 1 2 8 8 5 3 5 12 10 11 9 9 7 3 7 12 10 11 Tc Tc O Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.123 0.00 103 A 43.04 43.04 19.93 19.93 -3.14 -3.14 -3.14 -3.14 -3.14 -3.14 -3.14 -3.14 -2.10 -2.10 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 10 11 3 7 5 12 9 8 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.563 0.00 104 A 40.70 40.68 24.23 24.21 -6.25 -6.25 -2.25 -2.25 -1.66 -1.66 -1.66 -1.66 -1.66 -1.66 -1.66 -1.66 -1.14 -1.13 -1.13 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 2 2 2 S S S S S S P:z P:z S S S S S S S S P:z D:z2 D:z2 0.762 0.762 -5.052 -5.052 5.298 5.298 -1.119 -1.119 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 9.585 3.846 3.846 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 2 1 6 4 2 1 5 7 3 12 11 10 8 9 13 1 2 Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc 2.946 0.00 105 A 24.97 24.97 24.97 24.97 -9.03 -9.03 -9.03 -9.03 4.15 4.15 4.15 4.15 4.15 4.15 4.15 4.15 -2.93 -2.93 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 P:x P:x P:y P:y S S S S P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y -1.119 -1.119 -1.119 -1.119 5.298 5.298 5.298 5.298 5.919 5.919 5.919 5.919 5.919 5.919 5.919 5.919 9.585 9.585 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 12 10 11 3 10 12 11 3 10 12 11 3 13 13 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O 2.946 0.00 106 A 25.06 25.06 25.06 25.06 -9.05 -9.05 -9.02 -9.02 4.18 4.18 4.18 4.18 4.18 4.18 4.18 4.18 -2.94 -2.94 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 P:y P:y P:x P:x S S S S P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x -1.119 -1.119 -1.119 -1.119 5.298 5.298 5.298 5.298 5.919 5.919 5.919 5.919 5.919 5.919 5.919 5.919 9.585 9.585 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 7 8 5 9 5 7 8 9 7 5 9 8 13 13 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -21.014 1.00 49 A 93.61 1.95 1.95 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 13 2 1 O Tc Tc -18.793 1.00 50 A 10.98 10.98 10.98 10.98 10.97 10.97 10.97 10.97 4.13 4.13 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 5 7 3 10 11 9 8 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -18.788 1.00 51 A 10.64 10.64 10.64 10.64 10.64 10.63 10.63 10.63 6.00 6.00 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 10 8 9 12 5 7 3 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -18.452 1.00 52 A 12.15 12.14 12.13 12.13 12.13 12.13 12.12 12.12 1.74 1.74 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 12 10 5 7 9 8 11 3 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.433 1.00 53 A 24.86 24.82 24.81 24.81 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 11 3 12 10 Cl Cl Cl Cl -18.433 1.00 54 A 24.84 24.84 24.81 24.81 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 5 7 9 8 Cl Cl Cl Cl -18.416 1.00 55 A 12.19 12.18 12.17 12.17 12.17 12.17 12.17 12.15 1.69 1.69 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 3 9 8 5 7 12 11 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.393 1.00 56 A 24.91 24.88 24.88 24.87 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 3 12 11 10 Cl Cl Cl Cl -18.393 1.00 57 A 24.90 24.90 24.88 24.88 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 9 8 7 5 Cl Cl Cl Cl -18.297 1.00 58 A 42.88 42.85 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.03 1.02 2 2 2 2 2 2 2 2 2 2 1 1 S S S S S S S S S S D:z2 D:z2 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 6 4 3 7 5 12 9 8 11 10 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -18.292 1.00 59 A 44.82 44.79 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 6 8 9 10 11 3 5 7 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.558 1.00 60 A 54.19 14.51 14.51 5.84 5.84 1.27 1.27 1 1 1 2 2 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 -9.089 -6.613 -6.613 -8.622 -8.622 3.846 3.846 1.33 1.00 1.00 1.67 1.67 0.00 0.00 13 2 1 6 4 2 1 O Tc Tc Cl Cl Tc Tc -8.602 1.00 61 A 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.98 4.23 4.23 2.62 2.62 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 P:x P:x P:y P:y P:y P:x P:y P:y P:x P:x P:x P:y P:y P:x P:x P:y D:z2 D:z2 S S -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -5.052 -5.052 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 12 10 11 3 5 5 12 10 11 3 7 7 9 9 8 8 2 1 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.549 1.00 62 A 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 4.97 3.54 3.54 1.89 1.89 1.53 1.53 1.31 1.31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 3 3 P:y P:x P:x P:y P:x P:y P:y P:y P:x P:x P:x P:x P:y P:y P:y P:x D:z2 D:z2 S S P:z P:z S S -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -5.052 -5.052 -8.622 -8.622 0.762 0.762 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 0.00 0.00 11 10 11 10 7 7 12 5 5 3 12 9 9 3 8 8 1 2 1 2 4 6 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Tc Tc -8.450 1.00 63 A 16.19 16.19 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.04 4.03 4.03 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 12 3 7 7 8 8 12 3 5 5 9 9 10 11 10 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.413 1.00 64 A 16.24 16.24 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 4.03 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:y P:x P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 9 9 8 11 11 10 10 7 5 5 7 12 12 3 3 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.890 1.00 65 A 11.77 11.77 9.33 9.33 9.33 9.33 6.32 6.32 6.32 6.32 2.42 2.42 2.42 2.42 1 1 2 2 2 2 1 1 1 1 2 2 2 2 P:y P:x P:z P:z P:z P:z D:yz D:xz D:yz D:xz P:y P:x P:y P:x -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 13 13 10 12 11 3 1 1 2 2 4 4 6 6 O O Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl -7.890 1.00 66 A 11.77 11.77 9.33 9.33 9.33 9.33 6.32 6.32 6.32 6.32 2.42 2.42 2.42 2.42 1 1 2 2 2 2 1 1 1 1 2 2 2 2 P:x P:y P:z P:z P:z P:z D:xz D:yz D:xz D:yz P:x P:y P:x P:y -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 13 13 5 7 8 9 2 2 1 1 6 6 4 4 O O Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl -7.790 1.00 67 A 33.89 33.89 5.64 5.64 1.82 1.82 1.82 1.82 1.82 1.82 1.82 1.82 1.66 1.66 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 6 4 1 2 11 3 5 7 8 9 12 10 2 1 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.708 1.00 68 A 9.69 9.69 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:y P:x P:y P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 12 12 5 7 5 7 3 3 10 10 11 11 8 9 9 8 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.625 1.00 69 A 9.90 9.90 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 4.85 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 11 11 10 10 8 9 8 9 12 12 5 7 5 7 3 3 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.541 1.00 70 A 8.28 8.28 8.27 8.27 8.27 8.27 8.27 8.27 2.45 2.45 2.45 2.45 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 11 10 11 3 12 3 12 4 4 6 6 8 9 5 7 9 8 7 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.541 1.00 71 A 8.28 8.28 8.27 8.27 8.27 8.27 8.27 8.27 2.45 2.45 2.45 2.45 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:y P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 5 7 9 8 8 9 6 6 4 4 3 12 10 11 3 12 10 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.497 1.00 72 A 6.26 6.26 6.26 6.26 6.25 6.25 6.25 6.25 4.86 4.86 4.86 4.86 2.12 2.12 2.12 2.12 1.48 1.47 1.47 1.47 1.34 1.34 1.34 1.34 1.34 1.34 1.34 1.34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:x P:y P:y P:y P:x P:y P:x P:z P:z P:z P:z D:yz D:yz D:xz D:xz P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 12 3 12 11 10 11 10 6 6 4 4 12 3 10 11 2 1 2 1 5 7 9 8 7 5 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.497 1.00 73 A 6.26 6.26 6.26 6.26 6.25 6.25 6.25 6.25 4.86 4.86 4.86 4.86 2.12 2.12 2.12 2.12 1.48 1.47 1.47 1.47 1.34 1.34 1.34 1.34 1.34 1.34 1.34 1.34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:y P:x P:y P:z P:z P:z P:z D:xz D:yz D:xz D:yz P:y P:y P:x P:x P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 9 8 7 5 5 7 4 4 6 6 8 9 7 5 1 1 2 2 11 10 11 10 12 3 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.255 1.00 74 A 26.75 26.75 14.28 3.19 3.19 3.19 3.19 3.19 3.19 3.19 3.19 2 2 1 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 13 10 12 7 5 11 3 9 8 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.005 1.00 75 A 8.93 8.93 8.93 8.93 4.76 4.76 4.76 4.76 3.36 3.36 3.36 3.36 3.36 3.36 3.36 3.36 2.81 2.81 2.81 2.81 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 P:z P:z P:z P:z P:y P:y P:x P:x P:x P:x P:y P:x P:y P:x P:y P:y D:yz D:yz D:xz D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 12 11 3 10 6 4 6 4 11 10 11 3 10 12 3 12 2 1 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -7.005 1.00 76 A 8.93 8.93 8.93 8.93 4.76 4.76 4.76 4.76 3.36 3.36 3.36 3.36 3.36 3.36 3.36 3.36 2.81 2.81 2.81 2.81 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 P:z P:z P:z P:z P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y P:x P:x D:xz D:xz D:yz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 8 9 7 5 4 6 4 6 7 5 5 7 8 9 9 8 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -6.558 1.00 77 A 10.31 10.31 10.31 10.31 10.30 10.30 10.30 10.30 7.20 7.20 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 11 3 12 5 7 8 9 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.354 1.00 78 A 12.48 12.48 12.48 12.48 12.48 12.48 12.48 12.48 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 9 8 10 11 3 12 Cl Cl Cl Cl Cl Cl Cl Cl -6.277 1.00 79 A 10.40 10.40 10.40 10.40 10.40 10.40 10.40 10.40 2.03 2.03 2.03 2.03 2.03 2.03 2.03 2.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 11 10 11 12 3 12 3 8 9 7 5 9 8 5 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.277 1.00 80 A 10.40 10.40 10.40 10.40 10.40 10.40 10.39 10.39 2.03 2.03 2.03 2.03 2.03 2.03 2.03 2.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 7 5 9 8 8 9 3 12 11 10 3 12 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.203 1.00 81 A 10.31 10.31 10.31 10.31 10.31 10.31 10.31 10.31 2.20 2.20 2.20 2.20 2.20 2.20 2.20 2.20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 3 12 3 11 10 11 10 7 5 9 8 5 7 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.203 1.00 82 A 10.31 10.31 10.31 10.31 10.31 10.31 10.31 10.31 2.20 2.20 2.20 2.20 2.20 2.20 2.20 2.20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 9 8 7 5 5 7 10 11 3 12 10 11 3 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.021 1.00 83 A 18.82 18.81 18.81 18.81 4.32 4.32 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.09 1.09 1.09 1.09 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 4 6 13 13 11 12 10 3 11 12 10 3 11 12 10 3 Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.021 1.00 84 A 18.82 18.81 18.81 18.81 4.32 4.32 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.09 1.09 1.09 1.09 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 6 4 13 13 5 7 9 8 7 5 8 9 7 5 9 8 Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.972 1.00 85 A 10.88 10.88 8.96 8.95 8.95 8.95 8.86 8.86 8.86 8.86 6.59 -1.15 2 2 2 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 9.585 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 4 6 12 3 10 11 9 8 7 5 13 13 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -5.967 1.00 86 A 12.66 12.66 12.66 12.66 12.57 12.57 12.57 12.57 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 5 7 12 3 10 11 Cl Cl Cl Cl Cl Cl Cl Cl -5.760 1.00 87 A 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 6.35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 3 7 5 9 8 7 5 10 10 11 11 8 9 12 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.735 1.00 88 A 14.26 14.26 14.26 14.26 10.05 10.05 10.05 10.05 2 2 2 2 2 2 2 2 P:x P:x P:y P:y P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 6 4 11 3 10 12 Cl Cl Cl Cl Cl Cl Cl Cl -5.735 1.00 89 A 14.26 14.26 14.26 14.26 10.05 10.05 10.05 10.05 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 4 6 7 5 8 9 Cl Cl Cl Cl Cl Cl Cl Cl -5.708 1.00 90 A 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 6.36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 3 3 8 9 11 11 10 10 7 5 7 5 12 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.493 1.00 91 A 17.10 17.09 13.57 13.57 13.57 13.57 2.17 2.17 2.17 2.17 1 1 2 2 2 2 1 1 1 1 P:x P:y P:z P:z P:z P:z D:xz D:xz D:yz D:yz -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 13 13 3 12 10 11 1 2 1 2 O O Cl Cl Cl Cl Tc Tc Tc Tc -5.493 1.00 92 A 17.09 17.09 13.57 13.57 13.57 13.57 2.17 2.17 2.17 2.17 1 1 2 2 2 2 1 1 1 1 P:y P:x P:z P:z P:z P:z D:yz D:yz D:xz D:xz -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 1.33 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 13 13 8 9 5 7 2 1 2 1 O O Cl Cl Cl Cl Tc Tc Tc Tc -3.393 0.00 93 A 20.24 20.24 20.24 20.24 4.10 4.10 4.10 4.10 1 1 1 1 2 2 2 2 D:yz D:yz D:xz D:xz P:z P:z P:z P:z -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 2 1 2 1 3 11 12 10 Tc Tc Tc Tc Cl Cl Cl Cl -3.393 0.00 94 A 20.24 20.24 20.24 20.24 4.10 4.10 4.10 4.10 1 1 1 1 2 2 2 2 D:xz D:xz D:yz D:yz P:z P:z P:z P:z -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 2 1 2 1 9 5 8 7 Tc Tc Tc Tc Cl Cl Cl Cl -3.328 0.00 95 A 40.23 40.21 -1.87 -1.87 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x P:x P:y -6.613 -6.613 3.846 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 2 1 3 3 5 7 7 5 12 12 8 9 11 11 8 9 10 10 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.294 0.00 96 A 40.22 40.19 -1.88 -1.88 1.37 1.37 1.37 1.37 1.37 1.37 1.37 1.37 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:x P:y -6.613 -6.613 3.846 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 9 8 8 9 11 11 10 10 3 3 7 5 5 7 12 12 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.092 0.00 97 A 16.19 16.19 16.19 16.19 15.07 15.07 1 1 1 1 1 1 D:yz D:yz D:xz D:xz P:y P:x -6.613 -6.613 -6.613 -6.613 -9.089 -9.089 1.00 1.00 1.00 1.00 1.33 1.33 1 2 1 2 13 13 Tc Tc Tc Tc O O -2.092 0.00 98 A 16.19 16.19 16.19 16.19 15.08 15.07 1 1 1 1 1 1 D:xz D:xz D:yz D:yz P:x P:y -6.613 -6.613 -6.613 -6.613 -9.089 -9.089 1.00 1.00 1.00 1.00 1.33 1.33 2 1 2 1 13 13 Tc Tc Tc Tc O O -1.644 0.00 99 A 31.54 31.53 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.42 2.41 2.41 2.41 2.41 -1.46 -1.46 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:x P:x P:y P:x P:y P:y P:x P:y P:x P:x P:y P:x P:y P:y P:x D:xy D:xy -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 2 1 3 12 7 7 3 12 11 10 5 5 8 8 11 10 9 9 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.587 0.00 100 A 31.49 31.48 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 2.46 -1.54 -1.54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:x P:y P:y P:x P:y P:x P:x P:y P:y P:x P:x P:y P:x P:y P:y P:x D:xy D:xy -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1 2 10 10 11 11 5 7 5 7 8 9 8 9 3 3 12 12 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.582 0.00 101 A 34.57 34.57 6.72 6.72 2.95 1 1 2 2 1 D:z2 D:z2 P:z P:z S -6.613 -6.613 -8.622 -8.622 -24.020 1.00 1.00 1.67 1.67 2.00 2 1 6 4 13 Tc Tc Cl Cl O -0.058 0.00 102 A 28.27 28.27 18.08 4.24 4.24 3.31 3.31 -1.80 -1.80 1 1 1 2 2 2 2 2 2 D:z2 D:z2 P:z S S P:z P:z D:z2 D:z2 -6.613 -6.613 -9.089 -5.052 -5.052 -8.622 -8.622 3.846 3.846 1.00 1.00 1.33 2.00 2.00 1.67 1.67 0.00 0.00 1 2 13 1 2 4 6 1 2 Tc Tc O Tc Tc Cl Cl Tc Tc 0.170 0.00 103 A 44.15 44.15 18.39 18.39 -3.05 -3.05 -3.05 -3.05 -3.05 -3.05 -3.05 -3.05 -2.08 -2.08 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 10 11 3 7 5 12 9 8 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.603 0.00 104 A 41.36 41.34 21.83 21.82 -6.53 -6.53 -2.24 -2.24 -1.45 -1.45 -1.45 -1.45 -1.45 -1.45 -1.45 -1.45 -1.38 -1.37 1.31 -1.17 1.16 1.16 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 2 2 1 2 1 1 S S S S S S P:z P:z S S S S S S S S D:z2 D:z2 P:z P:z D:z2 D:z2 0.762 0.762 -5.052 -5.052 5.298 5.298 -1.119 -1.119 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 3.846 3.846 -9.089 9.585 -6.613 -6.613 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1.00 1 2 2 1 6 4 2 1 5 7 3 12 11 10 8 9 1 2 13 13 1 2 Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc O O Tc Tc