AMS 2021.101 r94406 2021-05-14 2025-09-15T16:00:04.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 717.538258 AuxInfo=1/1/N:5;15;3;7;8;9;10;11;14;16;2;4;12;17;6;1;13/rA:17nTcK4ClK4ClOClClClClClK4TcClClClK4/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;/rC:7.0126,0,1.8837;3.4732,0,0;5.2959,1.716,1.9514;7.0126,-3.5328,0;7.0126,0,4.284;7.0126,0,0;8.7294,1.7159,1.9514;8.7294,-1.7159,-1.9514;5.2959,-1.716,1.9514;8.7294,1.7159,-1.9514;8.7294,-1.7159,1.9514;10.5521,0,0;7.0126,0,-1.8837;5.2959,1.716,-1.9514;7.0126,0,-4.284;5.2959,-1.716,-1.9514;7.0126,3.5328,0;/R:/0/N:5,15,3,7,9,11,14,10,16,8,17,2,12,4,6,1,13/E:(1,2)(3,4,5,6,7,8,9,10)(11,12,13,14)(16,17)/CRV:11.4,12.4,13.4,14.4,16.6,17.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1303.30235263 3687.24244562 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 7.0126 0.0 1.852602 adf.R=1.967 K 3.5063 0.0 0.0 adf.R=2.575 Cl 5.334835 1.677765 1.960338 adf.R=2.05 K 7.0126 -3.5063 0.0 adf.R=2.575 Cl 7.0126 0.0 4.239841 adf.R=2.05 O 7.0126 0.0 0.0 adf.R=1.72 Cl 8.690365 1.677765 1.960338 adf.R=2.05 Cl 8.690365 -1.677765 -1.960338 adf.R=2.05 Cl 5.334835 -1.677765 1.960338 adf.R=2.05 Cl 8.690365 1.677765 -1.960338 adf.R=2.05 Cl 8.690365 -1.677765 1.960338 adf.R=2.05 K 10.5189 0.0 0.0 adf.R=2.575 Tc 7.0126 -0.0 -1.852602 adf.R=1.967 Cl 5.334835 1.677765 -1.960338 adf.R=2.05 Cl 7.0126 -0.0 -4.239841 adf.R=2.05 Cl 5.334835 -1.677765 -1.960338 adf.R=2.05 K 7.0126 3.5063 0.0 adf.R=2.575 End BondOrders 1 3 1.0 1 5 1.0 1 6 1.0 1 7 1.0 1 9 1.0 1 11 1.0 2 3 1.0 2 9 1.0 2 14 1.0 2 16 1.0 4 8 1.0 4 9 1.0 4 11 1.0 4 16 1.0 12 7 1.0 12 8 1.0 12 10 1.0 12 11 1.0 13 6 1.0 13 8 1.0 13 10 1.0 13 14 1.0 13 15 1.0 13 16 1.0 17 3 1.0 17 7 1.0 17 10 1.0 17 14 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC GGA PBE End 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 0 0 SCF CONVERGED 717.538258 AuxInfo=1/1/N:5;15;3;7;8;9;10;11;14;16;2;4;12;17;6;1;13/rA:17nTcK4ClK4ClOClClClClClK4TcClClClK4/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;/rC:7.0126,0,1.8837;3.4732,0,0;5.2959,1.716,1.9514;7.0126,-3.5328,0;7.0126,0,4.284;7.0126,0,0;8.7294,1.7159,1.9514;8.7294,-1.7159,-1.9514;5.2959,-1.716,1.9514;8.7294,1.7159,-1.9514;8.7294,-1.7159,1.9514;10.5521,0,0;7.0126,0,-1.8837;5.2959,1.716,-1.9514;7.0126,0,-4.284;5.2959,-1.716,-1.9514;7.0126,3.5328,0;/R:/0/N:5,15,3,7,9,11,14,10,16,8,17,2,12,4,6,1,13/E:(1,2)(3,4,5,6,7,8,9,10)(11,12,13,14)(16,17)/CRV:11.4,12.4,13.4,14.4,16.6,17.6 591.26495100 14.01287500 651.78468800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 1.584772 0.756464 -0.457494 0.755441 -0.548921 -1.435540 -0.457495 -0.457496 -0.457497 -0.457498 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101.960281 104.675592 135.670542 135.679557 139.352317 140.510831 140.522532 148.712507 148.728856 149.719311 180.067558 421.909956 422.628577 423.229673 423.246342 427.717281 430.678144 430.693905 431.127818 432.718006 437.476510 467.194332 467.196160 468.568759 468.572053 475.188830 476.496991 476.500150 476.851534 478.545806 478.561235 479.588677 479.593648 480.789941 480.918773 480.946586 481.286114 481.775877 481.781060 483.046474 483.060079 483.233709 485.269575 486.478281 487.158143 487.915719 487.920187 488.781448 488.980825 491.369867 492.314229 944.675865 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -2.63195658 -71.619221 0 GEOMETRY CONVERGED 0.00000000215187 0.00005645536980 0.00002109880772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 0.8832 0.9494 -0.4890 0.9492 -0.4507 -0.7504 -0.4890 -0.4890 -0.4890 -0.4890 -0.4890 0.9494 0.8832 -0.4890 -0.4507 -0.4890 0.9492 2.0132 0.0000 0.0446 -0.0000 0.0658 0.0000 0.0446 -0.0446 0.0446 -0.0446 0.0446 0.0000 -2.0132 -0.0446 -0.0658 -0.0446 0.0000 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 A B A B A B A B 1.1351 1.1007 0.9987 0.9987 1.9973 1.9981 0.9986 0.9986 1.9911 1.9921 0.9702 0.9702 1.9973 1.9981 1.9981 1.9973 1.9973 1.9981 1.9981 1.9973 1.9973 1.9981 0.9987 0.9987 1.1007 1.1351 1.9981 1.9973 1.9921 1.9911 1.9981 1.9973 0.9986 0.9986 3.2664 3.2294 2.9972 2.9972 5.7535 5.7128 2.9972 2.9972 5.7521 5.6899 2.3823 2.3823 5.7535 5.7128 5.7128 5.7535 5.7535 5.7128 5.7128 5.7535 5.7535 5.7128 2.9972 2.9972 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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 7 13 11 9 14 10 16 12 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.630 1.00 59 A 19.06 19.04 15.34 15.33 7.78 7.78 6.26 6.26 1.26 1.26 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 16 12 10 14 11 9 13 7 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.630 1.00 60 A 19.13 19.03 15.40 15.31 7.76 7.72 6.25 6.21 1.27 1.27 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 14 12 16 13 7 9 11 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.613 1.00 61 A 17.05 17.03 16.95 16.94 7.39 7.38 7.35 7.34 2.23 1.08 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 14 16 12 10 7 11 9 13 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.162 1.00 62 A 90.40 2.76 2.00 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 8 15 1 Cl Cl Tc -19.101 1.00 63 A 91.01 3.09 1.64 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 15 8 2 Cl Cl Tc -18.271 1.00 64 A 27.12 27.09 22.73 22.70 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.266 1.00 65 A 26.64 26.63 23.02 23.01 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.266 1.00 66 A 28.64 28.61 21.14 21.12 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.266 1.00 67 A 25.46 25.44 24.36 24.33 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.258 1.00 68 A 27.79 27.77 22.08 22.07 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 6 4 K K K K -18.222 1.00 69 A 48.46 48.46 1 1 P:z P:z -18.767 -18.767 2.00 2.00 5 3 K K -18.216 1.00 70 A 48.38 48.37 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.215 1.00 71 A 26.29 26.28 21.90 21.89 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 5 3 K K K K -18.209 1.00 72 A 26.97 26.89 21.26 21.21 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 5 3 K K K K -18.206 1.00 73 A 24.28 24.25 23.52 23.47 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -18.205 1.00 74 A 27.89 27.81 20.04 20.03 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -18.191 1.00 75 A 25.88 25.86 22.25 22.25 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -11.861 1.00 76 A 61.82 15.68 11.35 2.91 2.23 2.18 1.78 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 17 1 2 8 15 1 2 O Tc Tc Cl Cl Tc Tc -10.274 1.00 77 A 49.71 22.08 9.17 2.10 2.10 2.06 2.06 1.45 1.26 1.26 1.23 1.23 1 1 1 2 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:y P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 1 2 9 11 13 7 8 12 16 10 14 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.273 1.00 78 A 49.68 22.09 9.17 2.11 2.11 2.06 2.06 1.45 1.26 1.26 1.23 1.23 1 1 1 2 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:x P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 1 2 13 7 9 11 8 10 14 12 16 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.888 1.00 79 A 10.02 8.66 8.66 8.65 8.65 8.65 8.65 8.64 8.64 7.95 2.50 1.22 1 2 2 2 2 2 2 2 2 2 3 1 D:z2 P:y P:y P:y P:y P:x P:x P:x P:x S S D:z2 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 0.762 -6.613 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 0.00 1.00 1 9 7 13 11 9 13 11 7 1 1 2 Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc -9.837 1.00 80 A 40.40 6.92 6.92 6.92 6.92 6.90 6.90 6.90 6.90 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 13 9 11 7 7 13 11 9 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.667 1.00 81 A 9.19 9.19 9.19 9.19 9.19 9.19 9.19 9.19 7.79 6.72 2.29 1.45 2 2 2 2 2 2 2 2 1 2 3 2 P:y P:y P:y P:x P:y P:x P:x P:x D:z2 S S P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 0.762 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2.00 0.00 1.67 12 16 14 12 10 16 10 14 2 2 2 15 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Cl -9.528 1.00 82 A 34.20 7.76 7.76 7.76 7.76 7.74 7.74 7.74 7.74 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 10 14 12 16 14 10 16 12 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.391 1.00 83 A 38.77 7.32 7.32 7.32 7.32 7.31 7.31 7.30 7.30 1 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 13 11 9 7 13 9 11 7 Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.883 1.00 84 A 20.06 9.42 9.42 9.42 9.42 9.42 9.42 9.42 9.42 2.49 1 2 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:x P:y P:y P:y P:y D:x2-y2 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 2 16 12 10 14 12 10 16 14 2 Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.819 1.00 85 A 31.84 25.12 5.63 5.36 3.24 3.24 3.24 3.24 2.87 2.29 2.29 2.29 2.29 2.05 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 -1.119 -8.622 -8.622 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 0.00 8 15 1 2 11 7 13 9 1 12 10 14 16 2 Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -8.783 1.00 86 A 12.70 12.70 12.68 12.68 12.67 8.67 6.46 2.20 2.20 2.19 2.19 2.06 1.29 1.12 1.12 1.11 1.11 2 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 P:y P:y P:y P:y P:x D:xz P:x P:z P:z P:z P:z P:x D:xz P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -8.622 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.67 1.67 1.33 1.00 1.67 1.67 1.67 1.67 11 9 7 13 8 1 1 9 11 13 7 17 2 9 11 13 7 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O Tc Cl Cl Cl Cl -8.783 1.00 87 A 12.70 12.70 12.68 12.68 12.67 8.67 6.47 2.20 2.20 2.19 2.19 2.06 1.28 1.12 1.12 1.10 1.10 2 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 P:x P:x P:x P:x P:y D:yz P:y P:z P:z P:z P:z P:y D:yz P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -8.622 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.67 1.67 1.33 1.00 1.67 1.67 1.67 1.67 7 13 9 11 8 1 1 7 13 9 11 17 2 7 13 11 9 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O Tc Cl Cl Cl Cl -8.642 1.00 88 A 14.34 14.34 14.06 14.06 12.71 6.09 5.65 2.72 2.72 2.55 2.55 1.50 1.50 1.21 1.21 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x D:xz P:x P:z P:z P:z P:z P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -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 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 12 14 10 15 2 2 12 16 10 14 12 16 10 14 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.642 1.00 89 A 14.34 14.34 14.05 14.05 12.72 6.09 5.65 2.72 2.72 2.55 2.55 1.49 1.49 1.21 1.21 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y D:yz P:y P:z P:z P:z P:z P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -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 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 10 16 12 15 2 2 10 14 12 16 14 10 16 12 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.287 1.00 90 A 29.66 21.12 8.09 4.51 4.51 4.51 4.50 3.36 3.36 3.36 3.35 2.27 1.84 1.43 2 2 1 2 2 2 2 2 2 2 2 2 2 1 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 D:z2 -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 -6.613 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 1.00 15 8 17 10 12 16 14 13 9 11 7 2 1 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc -8.270 1.00 91 A 8.51 8.36 6.03 6.03 5.94 5.94 5.18 5.18 4.81 4.80 4.35 3.68 3.68 3.60 3.60 2.85 2.85 2.64 2.64 2.52 1.04 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:y P:y P:y P:y P:z P:z P:z P:z P:x P:y P:y P:y P:y P:z P:z P:z P:z P:x 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 -8.622 -8.622 -1.119 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 1.67 1.67 0.00 2 1 11 9 7 13 16 12 14 10 15 16 12 14 10 11 9 7 13 8 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.270 1.00 92 A 8.51 8.36 6.03 6.03 5.94 5.94 5.18 5.18 4.81 4.80 4.35 3.67 3.67 3.60 3.60 2.85 2.85 2.64 2.64 2.52 1.05 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:x P:x P:x P:x P:z P:z P:z P:z P:y P:x P:x P:x P:x P:z P:z P:z P:z P:y 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 -8.622 -8.622 -1.119 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 1.67 1.67 0.00 2 1 7 13 9 11 14 10 12 16 15 14 10 12 16 7 13 9 11 8 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -7.763 1.00 93 A 10.15 9.93 9.66 9.66 9.65 9.65 8.72 8.72 8.72 8.72 2.01 1.99 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 8 15 9 11 13 7 12 16 10 14 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.656 1.00 94 A 13.26 13.26 13.26 13.25 11.28 11.27 11.27 11.27 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 13 9 7 11 10 14 12 16 Cl Cl Cl Cl Cl Cl Cl Cl -7.586 1.00 95 A 9.72 9.72 9.71 9.71 7.81 3.22 3.22 3.21 3.21 2.94 2.94 2.94 2.94 2.64 2.17 2.16 2.16 2.16 2.14 2.00 2.00 2.00 2.00 1.60 1.60 1.60 1.60 2 2 2 2 1 2 2 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:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y P:y P:y P:y P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -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 -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 1.67 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 1.67 1.67 11 9 13 7 17 16 12 14 10 11 9 13 7 8 16 12 14 10 15 14 10 12 16 7 13 11 9 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.585 1.00 96 A 9.60 9.60 9.59 9.59 7.94 3.20 3.20 3.20 3.19 2.95 2.95 2.94 2.94 2.67 2.18 2.18 2.17 2.17 2.17 2.04 2.04 2.04 2.03 1.64 1.64 1.64 1.64 2 2 2 2 1 2 2 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:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:y P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -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 -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 1.67 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 1.67 1.67 13 7 9 11 17 10 14 12 16 13 7 9 11 8 10 14 15 12 16 12 16 14 10 11 9 7 13 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.438 1.00 97 A 12.27 12.27 12.26 12.26 7.18 7.18 7.16 7.16 3.74 1.80 1.80 1.79 1.79 1.70 1.70 1.69 1.69 1.22 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 9 13 7 16 12 14 10 17 7 13 11 9 16 12 14 10 15 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.436 1.00 98 A 12.56 12.56 12.56 12.56 6.60 6.60 6.58 6.58 4.07 1.93 1.93 1.92 1.92 1.68 1.68 1.67 1.67 1.29 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 7 9 11 10 14 12 16 17 9 11 7 13 10 14 12 16 15 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.409 1.00 99 A 12.48 12.48 12.48 12.48 11.57 3.45 3.45 3.44 3.44 3.42 3.42 3.41 3.41 3.01 1.52 1.09 1.09 1.09 1.09 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -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 -8.622 -8.622 1.67 1.67 1.67 1.67 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 1.67 1.67 14 10 16 12 17 9 11 13 7 16 12 14 10 8 15 11 9 13 7 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.407 1.00 100 A 13.08 13.08 13.08 13.08 11.09 3.32 3.32 3.31 3.31 3.28 3.28 3.27 3.27 2.92 1.43 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 14 12 16 17 14 10 16 12 7 13 11 9 8 15 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.186 1.00 101 A 13.56 13.56 13.56 13.56 11.58 11.58 11.58 11.58 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 16 10 14 9 11 13 7 Cl Cl Cl Cl Cl Cl Cl Cl -7.113 1.00 102 A 12.47 12.47 12.47 12.47 12.46 12.45 12.45 12.45 2 2 2 2 2 2 2 2 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 11 9 13 7 9 11 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.093 1.00 103 A 14.65 13.16 8.46 8.46 8.45 8.45 7.72 7.72 7.72 7.71 6.66 -1.58 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 15 8 10 14 12 16 13 7 9 11 17 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -7.025 1.00 104 A 12.48 12.48 12.48 12.48 12.46 12.46 12.46 12.46 2 2 2 2 2 2 2 2 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 16 10 12 14 16 12 10 Cl Cl Cl Cl Cl Cl Cl Cl -6.784 1.00 105 A 42.04 25.50 5.25 5.25 4.76 4.75 1.58 1.58 1.43 1.43 1.16 2 2 2 2 2 2 2 2 2 2 1 P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 8 15 11 9 7 13 16 12 14 10 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -6.784 1.00 106 A 42.06 25.49 5.25 5.25 4.75 4.75 1.58 1.58 1.43 1.43 1.16 2 2 2 2 2 2 2 2 2 2 1 P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 8 15 7 13 11 9 14 10 16 12 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -6.583 1.00 107 A 41.72 20.56 7.35 7.34 4.04 4.04 2.88 2.88 2.21 1.58 1.58 1.09 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:z P:z P:z P:z P:y P:z P:z 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 16 12 11 9 14 10 15 7 13 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.583 1.00 108 A 41.70 20.57 7.35 7.35 4.04 4.04 2.88 2.88 2.21 1.58 1.58 1.09 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:z P:z P:x P:z P:z 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 14 10 7 13 16 12 15 11 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.106 1.00 109 A 59.59 4.78 4.78 4.78 4.78 4.78 4.78 4.77 4.77 1 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 9 7 13 11 7 11 9 13 Tc Cl Cl Cl Cl Cl Cl Cl Cl -5.599 1.00 110 A 49.14 11.35 11.15 5.61 3.03 3.03 2.94 2.94 2.07 2.07 2.00 2.00 1.34 1 1 2 1 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y -6.613 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 17 9 11 7 13 12 16 14 10 15 Tc Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.599 1.00 111 A 49.14 11.35 11.14 5.61 3.03 3.03 2.94 2.94 2.06 2.06 2.00 2.00 1.34 1 1 2 1 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x -6.613 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 17 13 7 9 11 10 14 12 16 15 Tc Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.624 0.00 112 A 79.25 -3.27 2.64 2.64 2.64 2.64 2.64 2.64 2.64 2.64 1 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x -6.613 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 2 10 12 16 14 14 16 10 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.946 0.00 113 A 62.83 18.92 8.56 5.65 -2.60 -1.29 1.06 1.05 1.05 1.01 1.01 1 1 1 2 2 2 2 2 2 2 2 D:yz P:y D:yz P:y D:yz P:y P:y P:z P:z P:z P:z -6.613 -9.089 -6.613 -8.622 3.846 9.585 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.33 1.00 1.67 0.00 0.00 1.67 1.67 1.67 1.67 1.67 2 17 1 15 2 17 8 12 16 14 10 Tc O Tc Cl Tc O Cl Cl Cl Cl Cl -3.945 0.00 114 A 62.82 18.92 8.55 5.65 -2.60 -1.29 1.06 1.05 1.05 1.01 1.01 1 1 1 2 2 2 2 2 2 2 2 D:xz P:x D:xz P:x D:xz P:x P:x P:z P:z P:z P:z -6.613 -9.089 -6.613 -8.622 3.846 9.585 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.33 1.00 1.67 0.00 0.00 1.67 1.67 1.67 1.67 1.67 2 17 1 15 2 17 8 10 14 12 16 Tc O Tc Cl Tc O Cl Cl Cl Cl Cl -3.440 0.00 115 A 52.51 5.60 5.60 5.60 5.60 5.60 5.60 5.60 5.60 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 9 7 13 11 9 13 7 11 Tc Cl Cl Cl Cl Cl Cl Cl Cl -2.898 0.00 116 A 38.62 20.11 10.61 5.51 2.48 1.53 1.53 1.53 1.53 1.53 1.53 1.53 1.53 1 1 2 2 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:x P:x P:x P:x P:y P:y P:y 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 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 2 8 15 17 7 11 13 9 13 11 7 9 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -2.880 0.00 117 A 59.70 4.79 4.79 4.79 4.79 4.79 4.79 4.79 4.79 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 14 10 12 16 10 14 12 16 Tc Cl Cl Cl Cl Cl Cl Cl Cl -1.327 0.00 118 A 37.76 14.86 14.71 5.28 3.53 2.70 1.98 1.42 1.42 1.42 1.42 1.42 1.42 1.41 1.41 -1.15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S S P:z P:x P:x P:y P:y P:x P:x P:y P:y D:z2 -6.613 -6.613 -9.089 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 1.00 1.00 1.33 1.67 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 2 1 17 15 2 1 8 14 16 16 10 10 12 14 12 2 Tc Tc O Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -0.923 0.00 119 A 16.92 16.92 16.79 16.79 8.10 7.78 4.36 3.14 3.14 3.11 3.11 2.72 -1.11 -1.11 -1.11 -1.11 2 2 2 2 3 3 2 3 3 3 3 2 3 3 3 3 S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 0.253 0.253 0.253 0.253 -5.052 5.298 5.298 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 5 3 4 6 1 2 1 4 6 5 3 2 9 13 7 11 K K K K Tc Tc Tc K K K K Tc Cl Cl Cl Cl -0.470 0.00 120 A 47.76 47.75 1.47 1.47 1.16 1.16 1.03 1.03 2 2 2 2 3 3 2 2 S S P:x P:x S S P:x P:x -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 3 5 K K K K K K K K -0.467 0.00 121 A 47.73 47.71 1.48 1.48 1.18 1.18 1.04 1.04 2 2 2 2 3 3 2 2 S S P:y P:y S S P:y P:y -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 5 3 6 4 6 4 K K K K K K K K -0.096 0.00 122 A 28.55 28.55 28.50 28.50 -4.03 -4.03 -4.00 -4.00 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 6 4 5 3 5 3 6 4 K K K K K K K K 0.221 0.00 123 A 30.38 29.41 16.80 16.12 7.72 7.72 7.72 7.72 -4.30 -4.28 -1.98 -1.96 -1.63 -1.45 -1.39 -1.39 -1.39 -1.39 -1.35 -1.35 -1.35 -1.35 -1.10 1.02 3 3 2 2 2 2 2 2 3 3 2 2 2 2 3 3 3 3 3 3 3 3 2 1 S S S S P:z P:z P:z P:z S S P:z P:z D:z2 D:z2 S S S S S S S S P:z D:z2 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 -1.119 -1.119 3.846 3.846 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 9.585 -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 0.00 0.00 0.00 0.00 0.00 1.00 2 1 1 2 5 3 4 6 8 15 2 1 2 1 7 11 13 9 16 12 14 10 17 2 Tc Tc Tc Tc K K K K Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O Tc 0.707 0.00 124 A 26.09 26.09 26.05 26.05 2 2 2 2 P:y P:y P:x P:x -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 3 5 4 6 K K K K 0.761 0.00 125 A 22.01 21.90 13.13 13.12 7.47 7.47 7.39 7.39 6.73 6.73 6.70 6.70 -4.42 -4.42 -4.38 -4.38 -3.35 -3.18 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:y P:y P:x P:x S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 4 6 5 3 5 3 4 6 4 6 3 5 8 15 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl -23.895 1.00 53 A 94.58 2.18 1.95 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 17 2 1 O Tc Tc -20.052 1.00 54 A 21.45 21.45 21.44 21.44 3.09 1.33 1.29 1.29 1.29 1.29 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 -5.052 -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 10 16 14 15 2 13 9 11 7 Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl -20.000 1.00 55 A 21.44 21.44 21.44 21.43 3.29 1.22 1.22 1.22 1.22 2 2 2 2 2 2 2 2 2 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 13 9 11 7 8 12 10 16 14 Cl Cl Cl Cl Cl Cl Cl Cl Cl -19.717 1.00 56 A 16.69 16.65 16.48 16.45 7.03 7.01 6.94 6.93 2.46 2 2 2 2 2 2 2 2 1 S S S S S S S S D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 10 12 16 14 13 9 11 7 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc -19.710 1.00 57 A 17.50 17.47 16.59 16.55 7.03 7.02 6.66 6.65 1.05 1.05 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:x P:x -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 16 14 10 9 11 7 13 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.710 1.00 58 A 17.62 17.41 16.70 16.50 7.04 6.95 6.67 6.58 1.05 1.05 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:y P:y -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 14 10 16 12 7 13 11 9 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.630 1.00 59 A 18.03 17.99 16.38 16.35 7.36 7.34 6.70 6.68 1.26 1.26 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 9 13 7 16 12 10 14 3 5 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.630 1.00 60 A 18.08 17.99 16.45 16.35 7.34 7.30 6.67 6.63 1.27 1.27 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 13 7 9 11 10 14 12 16 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.613 1.00 61 A 17.06 17.02 16.97 16.93 7.39 7.37 7.35 7.34 2.23 1.08 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 7 11 9 13 14 16 12 10 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.162 1.00 62 A 90.41 2.76 2.00 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 15 8 2 Cl Cl Tc -19.101 1.00 63 A 91.00 3.09 1.64 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 8 15 1 Cl Cl Tc -18.271 1.00 64 A 27.12 27.09 22.73 22.70 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.266 1.00 65 A 26.64 26.63 23.01 23.01 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 4 6 K K K K -18.266 1.00 66 A 28.64 28.62 21.14 21.12 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.266 1.00 67 A 25.46 25.44 24.36 24.33 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.258 1.00 68 A 27.79 27.77 22.08 22.07 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 6 4 K K K K -18.222 1.00 69 A 48.46 48.46 1 1 P:z P:z -18.767 -18.767 2.00 2.00 5 3 K K -18.216 1.00 70 A 48.38 48.37 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.215 1.00 71 A 26.30 26.27 21.90 21.89 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 5 3 K K K K -18.209 1.00 72 A 26.97 26.89 21.26 21.21 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 5 3 K K K K -18.206 1.00 73 A 24.28 24.25 23.52 23.47 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -18.205 1.00 74 A 27.89 27.81 20.04 20.03 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -18.191 1.00 75 A 25.88 25.86 22.25 22.25 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 3 5 K K K K -11.861 1.00 76 A 61.82 15.67 11.35 2.91 2.23 2.17 1.78 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 17 2 1 15 8 2 1 O Tc Tc Cl Cl Tc Tc -10.274 1.00 77 A 49.71 22.08 9.17 2.13 2.13 2.03 2.03 1.45 1.28 1.28 1.22 1.22 1 1 1 2 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:y P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 12 16 10 14 15 9 11 13 7 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl -10.273 1.00 78 A 49.68 22.09 9.17 2.13 2.13 2.04 2.04 1.45 1.28 1.28 1.22 1.22 1 1 1 2 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:x P:z P:z P:z P:z -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 10 14 12 16 15 13 7 9 11 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.888 1.00 79 A 10.02 8.66 8.66 8.65 8.65 8.65 8.65 8.64 8.64 7.95 2.50 1.22 1 2 2 2 2 2 2 2 2 2 3 1 D:z2 P:y P:y P:y P:y P:x P:x P:x P:x S S D:z2 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 0.762 -6.613 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 0.00 1.00 2 12 16 14 10 12 16 10 14 2 2 1 Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc -9.837 1.00 80 A 40.40 6.92 6.92 6.92 6.92 6.90 6.90 6.90 6.90 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 10 14 12 16 14 10 16 12 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.667 1.00 81 A 9.19 9.19 9.19 9.19 9.19 9.19 9.19 9.19 7.79 6.72 2.29 1.45 2 2 2 2 2 2 2 2 1 2 3 2 P:y P:y P:y P:y P:x P:x P:x P:x D:z2 S S P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -5.052 0.762 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2.00 0.00 1.67 9 13 7 11 13 9 11 7 1 1 1 8 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Cl -9.528 1.00 82 A 34.20 7.76 7.76 7.76 7.76 7.74 7.74 7.74 7.74 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 13 9 11 7 13 11 7 9 Tc Cl Cl Cl Cl Cl Cl Cl Cl -9.391 1.00 83 A 38.77 7.32 7.32 7.32 7.32 7.31 7.31 7.30 7.30 1 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 12 10 16 14 12 10 16 14 Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.883 1.00 84 A 20.06 9.42 9.42 9.42 9.42 9.42 9.42 9.42 9.42 2.49 1 2 2 2 2 2 2 2 2 2 D:x2-y2 P:x P:x P:x P:x P:y P:y P:y P:y D:x2-y2 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1 11 13 7 9 13 9 11 7 1 Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.819 1.00 85 A 31.84 25.12 5.63 5.36 3.24 3.24 3.24 3.24 2.87 2.29 2.29 2.29 2.29 2.05 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 -1.119 -8.622 -8.622 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.67 1.67 0.00 15 8 2 1 14 16 12 10 2 13 9 11 7 1 Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -8.783 1.00 86 A 12.82 12.82 12.66 12.55 12.55 8.67 6.46 2.27 2.27 2.12 2.12 2.06 1.29 1.25 1.25 2 2 2 2 2 1 2 2 2 2 2 1 1 2 2 P:y P:y P:x P:y P:y D:xz P:x P:z P:z P:z P:z P:x D:xz P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -8.622 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.67 1.67 1.33 1.00 1.67 1.67 16 12 15 14 10 2 2 12 16 10 14 17 1 12 16 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O Tc Cl Cl -8.783 1.00 87 A 12.82 12.82 12.67 12.55 12.55 8.66 6.46 2.27 2.27 2.12 2.12 2.06 1.28 1.25 1.25 2 2 2 2 2 1 2 2 2 2 2 1 1 2 2 P:x P:x P:y P:x P:x D:yz P:y P:z P:z P:z P:z P:y D:yz P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -8.622 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.67 1.67 1.33 1.00 1.67 1.67 14 10 15 16 12 2 2 10 14 16 12 17 1 14 10 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O Tc Cl Cl -8.642 1.00 88 A 14.21 14.21 14.20 14.20 12.71 6.09 5.65 2.64 2.64 2.63 2.63 1.36 1.36 1.34 1.34 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x D:xz P:x P:z P:z P:z P:z P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -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 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 9 7 13 8 1 1 9 11 13 7 9 11 13 7 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.642 1.00 89 A 14.21 14.21 14.19 14.19 12.72 6.09 5.65 2.64 2.64 2.64 2.63 1.36 1.36 1.34 1.34 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y D:yz P:y P:z P:z P:z P:z P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -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 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 13 9 11 8 1 1 13 7 9 11 7 13 11 9 Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.287 1.00 90 A 29.66 21.12 8.09 4.51 4.51 4.51 4.50 3.36 3.36 3.36 3.35 2.27 1.84 1.43 2 2 1 2 2 2 2 2 2 2 2 2 2 1 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 D:z2 -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 -6.613 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 1.00 8 15 17 13 11 9 7 10 16 12 14 1 2 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc -8.270 1.00 91 A 8.51 8.36 6.02 6.02 5.96 5.96 5.11 5.11 4.88 4.88 4.35 3.66 3.66 3.62 3.61 2.81 2.81 2.68 2.68 2.52 1.04 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:y P:y P:y P:y P:z P:z P:z P:z P:x P:y P:y P:y P:y P:z P:z P:z P:z P:x 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 -8.622 -8.622 -1.119 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 1.67 1.67 0.00 1 2 16 12 14 10 11 9 7 13 8 11 9 7 13 16 12 14 10 15 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.270 1.00 92 A 8.52 8.36 6.02 6.02 5.96 5.96 5.11 5.11 4.88 4.88 4.35 3.66 3.66 3.61 3.61 2.81 2.81 2.68 2.68 2.52 1.05 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:x P:x P:x P:x P:z P:z P:z P:z P:y P:x P:x P:x P:x P:z P:z P:z P:z P:y 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 -8.622 -8.622 -1.119 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 1.67 1.67 0.00 1 2 14 10 12 16 7 13 9 11 8 7 13 9 11 14 10 12 16 15 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -7.763 1.00 93 A 10.15 9.93 9.66 9.66 9.65 9.65 8.72 8.72 8.72 8.72 2.01 1.99 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 15 8 12 16 10 14 9 11 13 7 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.656 1.00 94 A 13.26 13.26 13.26 13.25 11.28 11.27 11.27 11.27 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 10 14 12 16 13 7 9 11 Cl Cl Cl Cl Cl Cl Cl Cl -7.586 1.00 95 A 9.74 9.74 9.70 9.69 7.81 3.22 3.22 3.20 3.20 2.96 2.96 2.92 2.92 2.64 2.17 2.17 2.15 2.15 2.14 2.01 2.01 1.99 1.99 1.61 1.61 1.60 1.60 2 2 2 2 1 2 2 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:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:x P:y P:y P:y P:y P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -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 -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 1.67 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 1.67 1.67 16 12 14 10 17 11 9 7 13 16 12 10 14 15 11 9 7 13 8 7 13 11 9 14 10 12 16 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.585 1.00 96 A 9.62 9.62 9.58 9.58 7.94 3.21 3.21 3.19 3.19 2.96 2.96 2.92 2.92 2.67 2.19 2.19 2.17 2.16 2.16 2.04 2.04 2.03 2.03 1.65 1.65 1.63 1.63 2 2 2 2 1 2 2 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:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:y P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -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 -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 1.67 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 1.67 1.67 10 14 12 16 17 13 7 9 11 10 14 12 16 15 13 7 8 9 11 11 9 7 13 12 16 14 10 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.438 1.00 97 A 12.26 12.26 12.26 12.26 7.17 7.17 7.16 7.16 3.74 1.80 1.80 1.80 1.80 1.70 1.70 1.69 1.69 1.22 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 12 10 14 11 9 13 7 17 14 10 16 12 11 9 13 7 8 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.436 1.00 98 A 12.56 12.56 12.56 12.56 6.59 6.59 6.59 6.59 4.07 1.93 1.93 1.93 1.92 1.67 1.67 1.67 1.67 1.29 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x P:x P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 14 12 16 13 7 9 11 17 12 16 14 10 13 7 9 11 8 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.409 1.00 99 A 12.48 12.48 12.48 12.48 11.57 3.46 3.46 3.43 3.43 3.43 3.42 3.40 3.40 3.01 1.52 1.09 1.09 1.09 1.09 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -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 -8.622 -8.622 1.67 1.67 1.67 1.67 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 1.67 1.67 13 7 11 9 17 12 16 9 11 14 10 13 7 15 8 12 16 10 14 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.407 1.00 100 A 13.08 13.08 13.08 13.08 11.09 3.33 3.33 3.30 3.30 3.29 3.29 3.26 3.26 2.92 1.43 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -9.089 -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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 11 13 7 17 7 13 14 10 9 11 16 12 15 8 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.186 1.00 101 A 13.57 13.56 13.56 13.56 11.58 11.58 11.58 11.58 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 9 11 13 7 12 16 10 14 Cl Cl Cl Cl Cl Cl Cl Cl -7.113 1.00 102 A 12.47 12.47 12.47 12.47 12.45 12.45 12.45 12.45 2 2 2 2 2 2 2 2 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 14 12 10 14 16 10 12 Cl Cl Cl Cl Cl Cl Cl Cl -7.093 1.00 103 A 14.65 13.16 8.46 8.46 8.46 8.45 7.72 7.72 7.71 7.71 6.66 -1.58 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 8 15 13 7 9 11 10 14 12 16 17 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O -7.025 1.00 104 A 12.48 12.48 12.48 12.48 12.46 12.46 12.46 12.46 2 2 2 2 2 2 2 2 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 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 11 9 13 7 9 11 13 Cl Cl Cl Cl Cl Cl Cl Cl -6.784 1.00 105 A 41.98 25.46 5.46 5.46 4.54 4.54 1.65 1.65 1.37 1.37 1.16 2 2 2 2 2 2 2 2 2 2 1 P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 15 8 16 12 14 10 11 9 7 13 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -6.784 1.00 106 A 42.00 25.45 5.46 5.46 4.54 4.54 1.65 1.65 1.37 1.37 1.16 2 2 2 2 2 2 2 2 2 2 1 P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 15 8 14 10 16 12 7 13 11 9 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -6.583 1.00 107 A 43.23 21.31 6.39 6.38 3.84 3.84 3.51 3.51 2.11 2.11 2 2 2 2 2 2 2 2 2 2 P:x P:x 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 8 15 11 9 7 13 16 12 14 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.583 1.00 108 A 43.21 21.32 6.39 6.38 3.84 3.84 3.52 3.51 2.11 2.11 2 2 2 2 2 2 2 2 2 2 P:y P:y 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 8 15 7 13 11 9 14 10 16 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.106 1.00 109 A 59.59 4.78 4.78 4.78 4.78 4.78 4.77 4.77 4.77 1 2 2 2 2 2 2 2 2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 14 12 10 16 14 16 10 12 Tc Cl Cl Cl Cl Cl Cl Cl Cl -5.599 1.00 110 A 49.13 11.35 11.15 5.61 3.07 3.07 2.89 2.89 2.10 2.10 1.97 1.97 1.34 1 1 2 1 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y -6.613 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 15 17 12 16 14 10 9 11 7 13 8 Tc Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.599 1.00 111 A 49.13 11.35 11.14 5.61 3.07 3.07 2.89 2.89 2.10 2.10 1.97 1.97 1.34 1 1 2 1 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x -6.613 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 15 17 10 14 12 16 13 7 9 11 8 Tc Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.624 0.00 112 A 79.25 -3.27 2.64 2.64 2.64 2.64 2.64 2.64 2.64 2.64 1 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x -6.613 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 1 13 9 11 7 7 11 9 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.946 0.00 113 A 62.83 18.92 8.56 5.65 -2.61 -1.29 1.06 1.04 1.04 1.03 1.03 1 1 1 2 2 2 2 2 2 2 2 D:yz P:y D:yz P:y D:yz P:y P:y P:z P:z P:z P:z -6.613 -9.089 -6.613 -8.622 3.846 9.585 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.33 1.00 1.67 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1 17 2 8 1 17 15 9 11 13 7 Tc O Tc Cl Tc O Cl Cl Cl Cl Cl -3.945 0.00 114 A 62.83 18.92 8.55 5.65 -2.61 -1.29 1.06 1.04 1.04 1.03 1.03 1 1 1 2 2 2 2 2 2 2 2 D:xz P:x D:xz P:x D:xz P:x P:x P:z P:z P:z P:z -6.613 -9.089 -6.613 -8.622 3.846 9.585 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.33 1.00 1.67 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1 17 2 8 1 17 15 13 7 9 11 Tc O Tc Cl Tc O Cl Cl Cl Cl Cl -3.440 0.00 115 A 52.51 5.60 5.60 5.60 5.60 5.60 5.60 5.60 5.60 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 12 14 10 16 12 10 16 14 Tc Cl Cl Cl Cl Cl Cl Cl Cl -2.898 0.00 116 A 38.62 20.11 10.61 5.51 2.48 1.53 1.53 1.53 1.53 1.53 1.53 1.53 1.53 1 1 2 2 1 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:x P:x P:y P:y P:x P:x P:y 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 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 2 1 15 8 17 14 16 10 16 10 12 14 12 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -2.880 0.00 117 A 59.70 4.79 4.79 4.79 4.79 4.79 4.79 4.79 4.79 1 2 2 2 2 2 2 2 2 D:xy P:x P:x P:x P:x P:y P:y P:y P:y -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 9 7 13 11 9 13 7 11 Tc Cl Cl Cl Cl Cl Cl Cl Cl -1.327 0.00 118 A 37.76 14.86 14.71 5.28 3.53 2.71 1.98 1.42 1.42 1.42 1.42 1.42 1.41 1.41 1.41 -1.15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S S P:z P:x P:x P:x P:x P:y P:y P:y P:y D:z2 -6.613 -6.613 -9.089 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 1.00 1.00 1.33 1.67 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1 2 17 8 1 2 15 13 9 7 11 7 9 11 13 1 Tc Tc O Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -0.923 0.00 119 A 16.92 16.92 16.79 16.79 8.10 7.79 4.36 3.14 3.14 3.11 3.11 2.72 -1.11 -1.11 -1.11 -1.11 2 2 2 2 3 3 2 3 3 3 3 2 3 3 3 3 S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 0.253 0.253 0.253 0.253 -5.052 5.298 5.298 5.298 5.298 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 5 3 4 6 2 1 2 4 6 5 3 1 16 12 10 14 K K K K Tc Tc Tc K K K K Tc Cl Cl Cl Cl -0.470 0.00 120 A 47.77 47.75 1.47 1.47 1.16 1.16 1.03 1.03 2 2 2 2 3 3 2 2 S S P:x P:x S S P:x P:x -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 3 5 K K K K K K K K -0.467 0.00 121 A 47.73 47.71 1.48 1.48 1.18 1.18 1.04 1.04 2 2 2 2 3 3 2 2 S S P:y P:y S S P:y P:y -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 5 3 6 4 6 4 K K K K K K K K -0.096 0.00 122 A 28.55 28.55 28.50 28.50 -4.03 -4.03 -4.00 -4.00 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 6 4 5 3 5 3 6 4 K K K K K K K K 0.221 0.00 123 A 30.29 29.50 16.77 16.14 7.72 7.72 7.72 7.72 -4.29 -4.28 -1.98 -1.96 -1.62 -1.46 -1.39 -1.39 -1.39 -1.39 -1.35 -1.35 -1.35 -1.35 -1.10 1.01 3 3 2 2 2 2 2 2 3 3 2 2 2 2 3 3 3 3 3 3 3 3 2 1 S S S S P:z P:z P:z P:z S S P:z P:z D:z2 D:z2 S S S S S S S S P:z D:z2 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 -1.119 -1.119 3.846 3.846 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 9.585 -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 0.00 0.00 0.00 0.00 0.00 1.00 1 2 2 1 5 3 4 6 15 8 1 2 1 2 16 12 14 10 7 11 13 9 17 1 Tc Tc Tc Tc K K K K Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl O Tc 0.707 0.00 124 A 26.09 26.09 26.05 26.05 2 2 2 2 P:y P:y P:x P:x -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 3 5 4 6 K K K K 0.761 0.00 125 A 22.01 21.90 13.13 13.12 7.47 7.47 7.39 7.39 6.73 6.73 6.70 6.70 -4.42 -4.42 -4.38 -4.38 -3.35 -3.18 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:y P:y P:x P:x S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 4 6 5 3 5 3 4 6 4 6 3 5 15 8 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl