AMS 2021.101 r94406 2021-05-14 2025-09-04T12:48:22.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 527.766858 AuxInfo=1/1/N:2;3;4;5;9;10;11;13;16;14;7;1;8/rA:17nTcClClClClHOTcClClClHClO3HO3H/rB:;s1;s1;s1;;s1;s2s7;s1;s8;s8;;s8;s8s12;s14;s1s6;s16;/rC:3.0695,3.6286,8.5381;4.3369,1.5342,4.201;2.326,5.7632,7.8667;.9352,2.7161,7.8803;5.0048,4.5702,9.5267;1.0563,3.882,10.2954;3.9148,3.0197,6.9196;4.8158,3.6306,5.3319;3.5759,1.5321,9.6541;6.9275,2.7161,6.0508;2.9029,4.5767,4.3019;6.8763,3.8811,3.6309;5.5488,5.7668,6.0074;5.9341,4.0347,3.3947;5.7047,3.2505,2.8458;2.0041,4.0425,10.5023;2.2538,3.2664,11.0536;/R:/0/N:2,10,11,13,3,4,5,9,14,16,7,8,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)/CRV:9.3,10.3,12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1002.55791920 2396.52496787 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 3.140457138946041 3.894504711622248 8.558409737597692 adf.R=1.967 Cl 4.18371294034283 1.601905184870717 4.683786774081376 adf.R=2.05 Cl 2.231978947628737 6.085394590007627 8.494000148083428 adf.R=2.05 Cl 0.9667295651200127 3.041106611239969 7.81435700913564 adf.R=2.05 Cl 4.96529031917798 4.661905579124844 9.861084485829341 adf.R=2.05 H 1.174992322233411 3.364689764024402 9.986128702925587 adf.R=1.30 O 3.952680998890716 3.927773917850355 6.941291109076677 adf.R=1.72 Tc 4.764881849601435 3.892296307458176 5.324345473983743 adf.R=1.967 Cl 3.722053142645199 1.605046792442868 9.20132315441499 adf.R=2.05 Cl 6.939989338484616 3.04121157064351 6.067032651481396 adf.R=2.05 Cl 2.939646050107624 4.659306038918338 4.021855089479077 adf.R=2.05 H 6.728762602344761 3.367122546663912 3.8955231692435 adf.R=1.30 Cl 5.673065513774648 6.083325106528049 5.386167119491608 adf.R=2.05 O 5.919720985229858 3.588604745970158 3.357664599134181 adf.R=1.72 H 5.477083156886576 2.701459157242145 3.26400017389883 adf.R=1.30 O 1.981922708252382 3.59133725618352 10.52454021938487 adf.R=1.72 H 2.424105833577308 2.704160119209152 10.61901876071332 adf.R=1.30 End Charge -2 BondOrders 1 3 1.0 1 4 1.0 1 5 1.0 1 7 1.0 1 9 1.0 1 16 1.0 6 16 1.0 8 2 1.0 8 7 1.0 8 10 1.0 8 11 1.0 8 13 1.0 8 14 1.0 12 14 1.0 14 15 1.0 16 17 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 6 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 -2 6 SCF CONVERGED 527.766858 AuxInfo=1/1/N:2;3;4;5;9;10;11;13;16;14;7;1;8/rA:17nTcClClClClHOTcClClClHClO3HO3H/rB:;s1;s1;s1;;s1;s2s7;s1;s8;s8;;s8;s8s12;s14;s1s6;s16;/rC:3.0695,3.6286,8.5381;4.3369,1.5342,4.201;2.326,5.7632,7.8667;.9352,2.7161,7.8803;5.0048,4.5702,9.5267;1.0563,3.882,10.2954;3.9148,3.0197,6.9196;4.8158,3.6306,5.3319;3.5759,1.5321,9.6541;6.9275,2.7161,6.0508;2.9029,4.5767,4.3019;6.8763,3.8811,3.6309;5.5488,5.7668,6.0074;5.9341,4.0347,3.3947;5.7047,3.2505,2.8458;2.0041,4.0425,10.5023;2.2538,3.2664,11.0536;/R:/0/N:2,10,11,13,3,4,5,9,14,16,7,8,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)/CRV:9.3,10.3,12.6,13.6 329.84861400 8.96456000 373.36889887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc Cl Cl Cl Cl H O Tc Cl Cl Cl H Cl O H O H 1.754314 -0.463145 -0.458223 -0.467754 -0.470029 0.086220 -1.364952 1.754057 -0.464662 -0.466400 -0.472336 0.086213 -0.456758 -0.374965 0.076102 -0.375006 0.077323 1.349193 -0.487170 -0.439366 -0.483293 -0.455661 0.369952 -0.956765 1.348849 -0.488067 -0.481101 -0.458602 0.369414 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418.331500 418.835490 420.243300 421.631964 422.183272 424.755022 426.552996 427.420525 465.563127 465.693660 465.973478 466.633666 467.219209 468.027968 471.089538 471.512791 472.242385 472.335459 473.201092 473.615237 475.006363 475.703530 477.536757 477.582203 478.292887 478.693370 478.749166 484.154396 485.598557 486.141689 486.793490 490.022001 931.317866 967.662182 968.439956 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.25595821 -88.599178 -2 GEOMETRY CONVERGED 0.00000000176443 0.00005925557311 0.00003063783210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc Cl Cl Cl Cl H O Tc Cl Cl Cl H Cl O H O H 1.2066 -0.5184 -0.4464 -0.5064 -0.4627 0.3713 -0.7983 1.2050 -0.5181 -0.5039 -0.4652 0.3712 -0.4444 -0.6149 0.3694 -0.6147 0.3697 2.4620 0.0729 0.1174 0.0792 0.1097 0.0035 0.3168 2.4629 0.0731 0.0796 0.1086 0.0035 0.1182 -0.0071 0.0035 -0.0072 0.0036 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 1.0965 1.0565 1.9941 1.9955 1.9946 1.9961 1.9937 1.9954 1.9941 1.9958 0.2741 0.2710 0.9765 0.9685 1.0967 1.0566 1.9940 1.9955 1.9937 1.9954 1.9940 1.9959 0.2742 0.2710 1.9946 1.9961 0.9291 0.9287 0.2734 0.2703 0.9290 0.9287 0.2735 0.2703 3.2182 3.1732 5.7865 5.7175 5.7683 5.6572 5.7834 5.7082 5.7740 5.6700 0.0420 0.0416 2.5599 2.2609 3.2187 3.1736 5.7865 5.7173 5.7823 5.7068 5.7749 5.6719 0.0419 0.0416 5.7676 5.6558 2.3542 2.3634 0.0437 0.0433 2.3540 2.3634 0.0434 0.0431 3.8130 1.4360 0.0150 0.0097 0.0190 0.0111 0.0157 0.0100 0.0181 0.0107 0.0000 0.0000 0.0211 0.0114 3.8135 1.4359 0.0151 0.0097 0.0158 0.0100 0.0179 0.0106 0.0000 0.0000 0.0191 0.0112 0.0207 0.0188 0.0000 0.0000 0.0207 0.0188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.791 1.00 43 A 94.38 0.95 1 1 S D:xz -24.020 -6.613 2.00 1.00 15 2 O Tc -19.456 1.00 44 A 20.55 18.21 13.09 12.30 8.76 8.29 7.81 7.35 1.09 1.00 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 -5.052 -5.052 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 4 9 6 8 3 5 7 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.396 1.00 45 A 14.52 12.77 12.71 11.65 11.64 11.61 10.74 10.38 2 2 2 2 2 2 2 2 S S S S S S S S -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 4 10 6 9 5 7 3 8 Cl Cl Cl Cl Cl Cl Cl Cl -19.116 1.00 46 A 30.11 27.67 20.39 18.30 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 10 9 6 4 Cl Cl Cl Cl -19.104 1.00 47 A 34.62 22.81 13.80 8.32 7.69 6.29 2.26 1.89 2 2 2 2 2 2 2 2 S S S S S S S S -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 4 10 6 5 8 9 3 7 Cl Cl Cl Cl Cl Cl Cl Cl -19.048 1.00 48 A 50.00 19.87 14.38 11.45 1.01 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 3 7 9 6 10 Cl Cl Cl Cl Cl -19.037 1.00 49 A 34.80 25.15 23.29 12.47 1.90 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 7 8 5 3 9 Cl Cl Cl Cl Cl -19.024 1.00 50 A 34.08 30.84 13.35 12.21 4.28 3.81 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 5 8 6 9 7 3 Cl Cl Cl Cl Cl Cl -19.020 1.00 51 A 17.72 13.66 13.30 12.20 11.45 10.56 10.16 10.13 2 2 2 2 2 2 2 2 S S S S S S S S -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 7 6 8 5 4 9 3 10 Cl Cl Cl Cl Cl Cl Cl Cl -14.012 1.00 52 A 37.84 14.96 12.05 12.01 9.89 2.19 2.18 1.92 1 1 1 1 1 2 2 1 P:x P:z S S P:y S S P:x -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 -9.089 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 17 17 14 11 17 11 14 16 O O H H O H H O -14.007 1.00 53 A 36.29 16.04 12.04 12.01 10.38 2.19 2.18 2.04 1 1 1 1 1 2 2 1 P:x P:z S S P:y S S P:x -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 -9.089 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 16 16 13 12 16 12 13 17 O O H H O H H O -11.608 1.00 54 A 13.96 9.92 9.48 8.30 7.45 5.74 5.63 4.73 3.85 3.64 3.13 2.79 2.77 2.38 1.59 1.55 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:z P:y P:y P:x D:yz D:yz D:xz D:z2 D:xz D:z2 S S D:xy -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 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O O H H -9.879 1.00 57 A 19.99 9.65 9.50 7.37 7.19 4.62 4.62 4.01 3.77 3.45 3.27 2.69 2.49 1.43 1.40 1.39 1.17 1.11 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 P:y P:z P:z P:y P:y D:xz D:xz D:yz D:yz D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy P:z P:z D:xy P:z P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.67 1.67 15 16 17 17 16 1 2 1 2 1 2 2 1 2 3 7 1 5 8 10 O O O O O Tc Tc Tc Tc Tc Tc Tc Tc Tc Cl Cl Tc Cl Cl Cl -9.533 1.00 58 A 12.73 7.91 6.94 6.29 5.00 4.85 4.42 4.31 4.31 3.63 3.41 3.22 3.03 2.96 2.86 1.74 1.49 1.30 1.18 1.10 1.03 1.00 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 2 2 1 2 2 1 1 P:x P:z P:z P:y D:yz P:y D:z2 D:yz P:y D:z2 P:z P:y P:y P:y P:z S P:z P:x S P:z P:x D:xz -9.089 -9.089 -9.089 -8.622 -6.613 -8.622 -6.613 -6.613 -8.622 -6.613 -8.622 -9.089 -8.622 -9.089 -8.622 -5.052 -8.622 -9.089 -5.052 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2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 P:z P:z P:z D:z2 D:z2 P:x P:z P:x P:z P:z P:z D:yz P:y D:yz P:y P:y P:y P:x P:x P:z P:z -9.089 -9.089 -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.33 1.67 1.67 1.67 1.67 1.67 1.67 15 17 16 2 1 6 7 9 3 9 6 1 17 2 16 4 10 5 8 4 10 O O O Tc Tc Cl Cl Cl Cl Cl Cl Tc O Tc O Cl Cl Cl Cl Cl Cl -8.889 1.00 64 A 8.04 5.84 5.22 5.11 4.44 4.27 4.22 3.83 3.66 3.53 3.52 3.45 3.41 3.21 3.13 3.11 2.84 2.69 2.68 2.51 2.43 1.86 1.76 1.70 1.55 1.32 1.29 1.27 1.07 1.03 1 1 2 1 1 2 2 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 2 2 2 2 2 2 1 2 P:y D:x2-y2 P:y D:x2-y2 D:xy P:y P:y D:yz P:x P:y D:xy D:xz P:y D:yz P:x P:y P:z P:z P:y D:xz P:y D:z2 P:x P:z P:z P:z P:x P:z D:z2 P:z -9.089 -6.613 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -9.089 -9.089 -9.089 -6.613 -9.089 -6.613 -8.622 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6 7 10 5 3 Tc Tc Tc Cl Tc Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Tc Cl Cl Tc Cl Cl Cl Cl Cl -8.848 1.00 66 A 13.91 9.14 8.28 8.02 6.56 6.35 6.25 5.16 4.79 2.52 2.27 2.26 2.18 2.16 1.88 1.68 1.38 1.36 1.25 1.21 1.06 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 2 2 2 2 P:y P:x P:x D:xy D:xy P:y P:y P:z P:z P:z D:yz P:z D:x2-y2 D:yz P:y D:x2-y2 P:y P:y P:x P:x P:x -9.089 -8.622 -8.622 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -8.622 -6.613 -8.622 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.67 1.67 1.00 1.00 1.33 1.33 1.33 1.33 1.67 1.00 1.67 1.00 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 15 4 10 1 2 17 16 16 17 6 1 9 1 2 5 2 6 8 6 9 7 O Cl Cl Tc Tc O O O O Cl Tc Cl Tc Tc Cl Tc Cl Cl Cl Cl Cl -8.150 1.00 67 A 11.13 10.42 7.76 7.35 6.13 5.61 4.86 4.71 4.16 4.12 3.25 3.15 3.00 2.75 2.19 2.04 1.43 1.39 1.34 1.16 1.10 1.03 2 2 2 2 1 1 2 2 2 2 2 1 2 1 2 2 2 2 2 2 1 1 P:y P:y P:y P:y D:z2 D:z2 P:x P:x P:y P:y P:y D:xz P:y D:xz P:z P:z P:z P:z P:x P:x D:x2-y2 D:x2-y2 -8.622 -8.622 -8.622 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2.69 2.67 2.47 2.34 2.27 2.22 1.85 1.51 1.40 1.35 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 1 1 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:y P:y P:z P:y P:y P:y P:x P:x P:y P:x P:x D:yz D:yz P:z P:y P:y 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 -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -6.613 -6.613 -8.622 -1.119 -1.119 -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 1.33 1.67 1.67 1.33 1.67 1.67 1.00 1.00 1.67 0.00 0.00 1.67 9 6 8 5 10 4 3 7 4 7 10 3 16 10 3 17 4 7 2 1 8 2 1 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl O Cl Cl Tc Tc Cl Tc Tc Cl -7.909 1.00 70 A 12.21 11.93 10.29 10.26 4.27 4.00 3.84 3.33 3.17 2.83 2.70 2.48 2.25 2.25 2.17 2.07 1.50 1.45 1.37 1.29 1.27 1.27 1.25 1.15 1.05 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 1 2 2 1 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:z P:x P:x P:y P:x P:y P:x P:z P:z P:y P:y P:z P:y P:y P:z 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 -9.089 -8.622 -9.089 -8.622 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2.95 2.85 2.84 2.05 1.96 1.91 1.77 1.54 1.49 1.34 1.32 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:y P:x P:x P:x P:z P:z P:z P:x P:z P:x P:y P:x P:y P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.33 1.33 10 4 5 8 6 9 15 3 7 10 17 16 7 4 3 6 3 9 7 1 2 17 16 Cl Cl Cl Cl Cl Cl O Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Cl Tc Tc O O -7.231 1.00 73 A 9.22 7.90 7.71 7.64 5.73 5.12 4.93 4.93 4.83 4.77 4.07 3.91 3.55 2.51 2.51 2.13 1.97 1.75 1.62 1.61 1.44 1.40 1.37 1.15 1.12 2 2 2 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 P:z P:z P:z P:z P:z D:yz D:yz P:x P:x P:z P:y P:y P:z P:y P:y P:x D:xy D:xy P:z P:z P:x D:z2 D:xz D:z2 D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -9.089 -8.622 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4 17 6 16 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl O Cl Cl Cl Cl Tc Tc Cl O Cl O Cl Cl -6.914 1.00 75 A 18.49 11.42 10.36 7.47 5.80 4.79 4.72 4.13 4.01 3.80 3.13 3.10 2.96 2.80 2.64 2.30 1.65 1.33 1.26 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 P:z P:z P:z P:x P:z P:y P:y P:x P:y P:y P:x P:z P:x 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 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 1.67 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 1.33 1.67 10 8 9 9 7 7 5 8 8 15 6 6 10 9 4 4 7 15 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl O Cl -6.907 1.00 76 A 18.09 12.20 10.39 5.55 5.49 5.23 4.83 4.82 4.49 4.25 4.10 2.91 2.90 2.66 2.50 2.24 1.58 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 P:z P:z P:z P:y P:z P:x P:x P:y P:x P:y P:y P:x P:x P:y 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 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 1.67 4 5 6 8 3 6 10 5 4 3 15 5 3 6 9 10 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl -6.833 1.00 77 A 12.85 12.12 9.27 8.96 8.79 7.72 6.68 6.04 3.51 3.42 3.32 2.92 2.49 2.31 2.22 2.13 1.65 1.61 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 P:x P:x P:x P:x P:z P:x P:z P:x P:z P:y P:y P:x P:y P:y P:z P:y P:x 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 -9.089 -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 1.33 1.67 1.67 1.67 1.67 1.67 7 3 4 10 9 5 6 8 4 6 9 6 15 5 10 8 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl -6.784 1.00 78 A 11.76 10.43 10.06 10.01 9.74 7.50 7.08 4.74 4.22 3.15 3.09 2.62 2.24 1.71 1.70 1.66 1.23 1.19 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:z P:y P:z P:z P:x P:z P:x P:x P:x P:x P:x P:z P:y 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 -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 6 9 5 8 8 5 7 4 9 6 3 10 7 5 6 3 4 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.765 1.00 79 A 31.42 22.18 7.21 6.03 5.22 3.82 3.65 2.78 2.20 2.20 2.03 1.66 1.57 1.22 1.18 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:y P:x P:z P:x P:y P:y P:z P:x P:y P:x P:x P:y P:x -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 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 3 7 15 9 6 6 9 8 9 10 7 7 3 3 4 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.728 1.00 80 A 19.10 17.54 9.76 9.15 7.95 5.88 5.59 4.48 3.71 2.99 2.65 2.27 2.04 1.56 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:z P:y P:y P:y P:z P:y P:y P:y 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 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 7 10 4 8 5 5 9 10 8 6 3 4 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.703 1.00 81 A 10.08 9.93 8.00 7.45 7.40 7.20 7.13 6.67 5.95 5.51 5.43 4.73 3.73 2.11 1.92 1.53 1.32 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 P:y P:y P:z P:z P:y P:z P:y P:z P:y P:y P:y P:y P:x P:y 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 -8.622 -9.089 -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 1.33 1.67 1.67 1.67 5 6 10 5 7 8 4 4 9 3 8 10 7 15 9 6 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl -6.662 1.00 82 A 12.85 10.37 10.21 10.03 9.60 9.16 8.55 6.02 4.05 3.42 2.60 2.55 2.34 1.98 1 2 2 2 2 2 2 2 2 1 2 2 2 2 P:x P:z P:z P:z P:x P:z P:x P:z P:z P:z P:y P:x P:x P:y -9.089 -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 1.33 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 15 8 5 9 8 6 5 7 3 15 9 4 10 6 O Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl -6.309 1.00 83 A 11.82 11.54 10.80 10.07 9.46 8.77 7.67 6.99 2.40 2.24 2.10 2.05 1.99 1.84 1.69 1.66 1.39 1.27 1.20 1.07 1.03 1.01 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:y P:y P:y P:y P:x P:x P:y P:y P:z P:z P:z P:y P:z P:y P:z P:z P:z P:x P:x 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 -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 1.67 1.67 3 7 8 5 9 6 10 4 3 7 8 3 5 10 7 4 9 10 6 5 8 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.218 1.00 84 A 11.03 10.34 10.30 10.26 9.93 9.22 8.56 7.43 2.47 2.34 2.29 2.27 1.85 1.83 1.83 1.74 1.56 1.51 1.13 1.09 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:y P:x P:y P:y P:y P:x P:x P:z P:z P:y P:y P:z P:z P:y P:z P:y 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 -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 4 5 10 6 8 9 7 3 6 9 4 10 5 8 7 10 3 4 3 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.577 1.00 85 A 10.62 8.41 8.04 7.30 5.63 5.36 5.15 5.05 4.73 4.66 3.71 3.69 2.81 2.74 2.27 2.21 2.15 2.14 1.84 1.73 1.62 1.17 1.09 1.00 1 1 1 1 2 1 1 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 1 2 D:x2-y2 D:x2-y2 D:z2 D:z2 P:x D:xy D:xy P:x P:z P:z P:z P:z P:y D:xz P:y P:x P:y P:x D:xz P:y P:z P:x D:yz P:x -6.613 -6.613 -6.613 -6.613 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 1.00 1.00 1.00 1.00 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 2 1 1 2 9 2 1 6 8 5 6 9 8 1 5 3 9 7 2 6 4 10 2 4 Tc Tc Tc Tc Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl -5.499 1.00 86 A 11.80 8.68 7.97 7.91 6.41 5.98 5.89 5.81 3.62 3.51 3.24 2.95 2.79 2.70 2.22 2.02 2.00 1.74 1.57 1.25 1.00 1 1 1 1 1 2 1 2 2 1 2 2 2 2 2 2 2 2 1 2 1 D:x2-y2 D:x2-y2 D:yz D:yz D:z2 P:z D:z2 P:z P:y D:xy P:y P:z P:z P:y P:y P:y P:y P:x D:xy P:x D:xz -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 1.00 1.00 1.00 1.00 1.00 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1 2 2 1 2 10 1 4 5 1 6 7 3 8 9 7 3 4 2 6 1 Tc Tc Tc Tc Tc Cl Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc -5.452 1.00 87 A 11.82 9.91 7.57 7.32 6.13 4.82 4.46 4.28 4.09 3.93 3.58 3.33 3.02 2.89 2.60 2.43 2.39 2.27 1.68 1.60 1.57 1.53 1.17 1 1 1 1 1 1 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 D:xy D:xz D:xy D:xz D:z2 D:z2 P:z P:y P:z P:x P:z D:x2-y2 P:z P:y P:x P:x D:x2-y2 P:y P:z P:x P:z P:y P:y -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 2 2 1 1 2 1 9 9 8 10 6 2 5 6 3 4 1 8 4 7 10 5 10 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl -5.394 1.00 88 A 13.43 10.60 8.25 6.85 5.92 5.90 5.30 4.82 4.24 4.22 3.83 3.11 2.83 2.66 2.08 2.00 1.65 1.43 1.22 1.16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy D:xz D:yz D:yz D:xz P:x P:z P:x P:z P:x P:x P:y P:z P:z P:y P:z P:y P:z P:y -6.613 -6.613 -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 1.00 1.00 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 2 1 1 2 2 4 10 10 4 7 3 6 6 5 9 9 4 8 10 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.962 1.00 89 A 22.80 21.96 17.24 4.88 4.68 4.42 3.45 3.19 2.89 2.33 1.46 1.07 1 1 1 2 1 2 1 2 2 1 1 1 D:yz D:yz P:y P:z D:xy P:z D:xy P:y P:y D:x2-y2 D:x2-y2 S -6.613 -6.613 -9.089 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -24.020 1.00 1.00 1.33 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.00 2.00 1 2 15 10 2 4 1 3 7 1 2 15 Tc Tc O Cl Tc Cl Tc Cl Cl Tc Tc O -4.436 1.00 90 A 26.46 13.03 12.40 7.50 6.81 6.73 5.81 5.59 1.97 1.81 1.65 1.23 1.21 1.11 1 1 1 1 1 1 1 1 2 2 1 2 1 2 P:x D:z2 D:z2 P:z D:xz D:x2-y2 D:xz D:x2-y2 P:x P:x D:xy P:z D:xy P:z -9.089 -6.613 -6.613 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.00 1.67 15 1 2 15 1 2 2 1 9 6 1 8 2 5 O Tc Tc O Tc Tc Tc Tc Cl Cl Tc Cl Tc Cl -2.773 0.00 91 A 16.33 13.22 10.06 8.42 7.04 6.51 6.33 4.18 3.19 2.93 2.51 2.47 2.09 2.06 1.82 1.44 1.42 1.41 1.33 1.19 1 1 1 2 2 2 2 1 1 1 2 2 2 1 2 2 2 2 2 2 D:x2-y2 D:xy D:yz P:y P:x P:y P:x D:x2-y2 D:xy D:yz P:z P:y P:z D:xz P:y P:x P:x P:y P:y P:x -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 2 2 2 10 8 3 9 1 1 1 3 4 9 2 7 6 5 9 8 10 Tc Tc Tc Cl Cl Cl Cl Tc Tc Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl -2.766 0.00 92 A 16.19 14.15 8.13 8.06 7.24 7.00 5.94 3.74 3.44 3.22 2.30 2.29 2.08 1.80 1.64 1.64 1.51 1.46 1.43 1.27 1.09 1 1 2 1 2 2 2 1 1 1 2 2 2 2 1 2 1 2 2 2 2 D:x2-y2 D:xy P:x D:yz P:y P:x P:y D:x2-y2 D:xy D:xz P:x P:z P:z P:x D:yz P:y D:xz P:y P:y P:y P:x -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.00 1.67 1.67 1.67 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1 1 5 1 4 6 7 2 2 1 8 6 7 9 2 6 2 5 10 3 4 Tc Tc Cl Tc Cl Cl Cl Tc Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl -2.736 0.00 93 A 14.56 13.85 12.81 12.30 12.30 2.91 2.90 2.58 2.56 2.53 2.47 1.72 1.19 1.17 1.01 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 D:xz D:xz D:z2 P:y D:z2 P:y P:y D:x2-y2 P:z P:z D:x2-y2 S D:yz D:yz P:y -6.613 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-1.56 -1.56 -1.48 -1.46 3 3 2 2 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 5.298 5.298 5.298 5.298 5.298 5.298 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 0.00 0.00 1 2 1 2 11 12 14 13 11 12 14 13 10 4 6 9 7 3 8 5 Tc Tc Tc Tc H H H H H H H H Cl Cl Cl Cl Cl Cl Cl Cl -0.287 0.00 96 A 15.11 14.85 9.99 9.86 8.31 8.26 7.83 7.82 6.26 6.23 6.03 5.99 -2.40 -2.35 -1.03 -1.01 -1.00 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 S S S S S S S S S S S S P:z P:z S S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 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 2 1 2 1 12 11 13 14 12 11 13 14 1 2 3 5 8 Tc Tc Tc Tc H H H H H H H H Tc Tc Cl Cl Cl 0.928 0.00 97 A 21.09 20.76 14.36 14.11 11.10 10.48 9.07 8.81 -4.23 4.07 -4.06 3.84 3.42 3.34 -2.81 -2.81 -2.66 -2.60 -1.92 -1.73 -1.39 -1.34 -1.34 -1.28 -1.17 -1.15 -1.02 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 3 3 3 4 4 2 S S S S S S S S P:z S P:z S S S S S S S P:x P:x S S S S S S P:z 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 -1.119 2.471 -1.119 2.471 2.471 2.471 5.298 5.298 5.298 5.298 -1.119 -1.119 5.298 5.298 5.298 5.298 11.077 11.077 9.585 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 12 11 14 13 1 12 2 11 14 13 4 10 9 6 2 1 5 8 3 7 2 1 17 Tc Tc Tc Tc H H H H Tc H Tc H H H Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc O 1.419 0.00 98 A 25.33 25.17 12.25 11.47 -4.71 -4.62 4.05 3.97 3.45 3.45 3.25 3.03 2.42 -2.42 -2.36 2.34 2.24 1.94 1.31 1.30 1.29 1.19 -1.17 1.14 1.02 1 1 1 1 2 2 2 2 2 2 2 2 1 3 3 1 3 3 2 3 3 3 2 3 2 S S S S P:x P:x S S P:x P:x S S P:x S S P:x S S S S S P:x P:z P:x S -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 -1.119 -1.119 2.471 2.471 -9.089 5.298 5.298 -9.089 0.762 0.762 -5.052 41.409 41.409 5.919 9.585 5.919 -5.052 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 11 12 13 14 17 16 11 12 1 2 13 14 17 7 3 16 1 2 1 11 12 8 16 5 2 H H H H O O H H Tc Tc H H O Cl Cl O Tc Tc Tc H H Cl O Cl Tc 1.515 0.00 99 A 23.65 20.65 20.29 20.06 -4.26 -4.05 3.97 3.65 3.08 2.98 2.26 2.14 -2.10 -1.95 -1.47 -1.26 -1.25 -1.16 1.11 1.08 1.07 1.03 1.02 1.01 -1.00 1 1 1 1 2 2 2 2 2 2 1 1 2 2 3 3 2 2 1 2 2 1 3 3 3 S S S S P:x P:x S S S S P:x P:x P:z P:z S S P:y P:y P:z P:y P:y P:z S P:x S -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 2.471 2.471 -9.089 -9.089 9.585 9.585 5.298 5.298 9.585 9.585 -9.089 -1.119 -1.119 -9.089 41.409 5.919 5.298 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 14 12 13 11 17 16 14 13 11 12 17 16 17 16 3 7 17 16 17 1 2 16 14 5 5 H H H H O O H H H H O O O O Cl Cl O O O Tc Tc O H Cl Cl 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Cl -19.303 1.00 45 A 13.13 12.96 12.61 12.05 11.98 11.40 11.16 11.03 2 2 2 2 2 2 2 2 S S S S S S S S -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 4 7 5 6 3 10 8 9 Cl Cl Cl Cl Cl Cl Cl Cl -19.013 1.00 46 A 38.32 28.77 18.14 10.17 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 10 9 6 4 Cl Cl Cl Cl -19.008 1.00 47 A 43.33 15.84 10.48 8.76 7.74 6.81 5.20 2 2 2 2 2 2 2 S S S S S S S -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 4 10 6 5 8 3 7 Cl Cl Cl Cl Cl Cl Cl -18.973 1.00 48 A 56.02 15.90 9.44 9.05 6.59 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 3 8 7 9 6 Cl Cl Cl Cl Cl -18.967 1.00 49 A 48.55 30.68 11.38 5.11 1.21 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 7 5 8 3 9 Cl Cl Cl Cl Cl -18.947 1.00 50 A 29.48 26.64 21.27 19.94 1.27 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 8 9 6 5 4 Cl Cl Cl Cl Cl -18.940 1.00 51 A 16.63 16.55 12.77 12.54 12.49 11.77 8.30 8.24 2 2 2 2 2 2 2 2 S S S S S S S S -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 5 6 10 7 4 8 9 3 Cl Cl Cl Cl Cl Cl Cl Cl -13.993 1.00 52 A 39.33 15.54 12.47 12.45 10.29 2.27 2.27 1 1 1 1 1 2 2 P:x P:z S S P:y S S -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 1.33 1.33 1.00 1.00 1.33 0.00 0.00 17 17 14 11 17 14 11 O O H H O H H -13.989 1.00 53 A 37.69 16.67 12.46 12.44 10.80 2.28 2.27 1 1 1 1 1 2 2 P:x P:z S S P:y S S -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 1.33 1.33 1.00 1.00 1.33 0.00 0.00 16 16 13 12 16 12 13 O O H H O H H -11.351 1.00 54 A 12.40 11.95 9.49 8.82 8.55 8.46 8.40 2.92 2.39 2.33 2.13 2.00 1.91 1.79 1.71 1.56 1.10 1.09 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:x S S D:yz D:yz D:xz D:z2 D:xz D:z2 S S S S -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 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O O Tc Tc O O O O Tc O Tc -9.479 1.00 57 A 17.41 17.18 13.93 13.48 6.13 1.97 1.94 1.83 1.79 1.44 1.42 1.23 1.18 1.13 1.06 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 P:z P:z P:y P:y P:y P:z P:z D:xz D:xz P:y P:y D:yz D:yz P:x P:x -9.089 -9.089 -9.089 -9.089 -9.089 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 1.33 1.33 1.33 1.33 1.33 1.67 1.67 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 16 17 17 16 15 8 5 1 2 7 3 1 2 3 7 O O O O O Cl Cl Tc Tc Cl Cl Tc Tc Cl Cl -9.259 1.00 58 A 9.33 9.27 6.01 5.78 4.35 4.15 3.98 3.91 3.71 3.68 3.01 2.94 2.76 2.61 2.39 2.00 1.91 1.91 1.86 1.74 1.39 1.31 1.06 1.04 1.02 1.02 1.00 1 1 2 2 1 1 2 2 2 2 2 1 2 2 2 1 1 1 2 2 2 2 2 2 1 1 2 P:z P:z P:y P:y P:y P:y P:y P:x P:y P:x P:x P:z P:x P:z P:z D:yz P:x D:yz S S P:y P:y P:x P:x D:z2 D:z2 P:z -9.089 -9.089 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -6.613 -9.089 -6.613 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 1.33 1.33 1.67 1.67 1.33 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6.86 6.79 6.17 5.73 5.33 4.49 4.48 4.26 3.80 3.38 2.86 2.37 1.85 1.81 1.56 1.37 1.10 1.08 2 1 2 2 1 2 2 1 1 1 2 2 2 1 2 2 2 2 2 2 2 P:y D:x2-y2 P:y P:x D:xy P:x P:y D:x2-y2 D:xy D:yz P:y P:x P:x D:yz P:z P:z P:z P:y P:x P:x P:y -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.00 1.00 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 2 4 8 2 9 3 1 1 2 7 5 6 1 3 9 7 9 10 4 8 Cl Tc Cl Cl Tc Cl Cl Tc Tc Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl -9.031 1.00 61 A 8.92 8.49 8.01 6.92 6.76 5.66 5.37 5.02 4.41 4.21 4.14 3.84 2.76 2.70 2.51 2.03 2.00 1.56 1.45 1.43 1.33 1.06 2 2 1 1 2 2 2 1 2 1 2 1 2 2 1 2 2 2 1 2 2 1 P:x P:x D:x2-y2 D:xy P:y P:x P:x D:x2-y2 P:y D:xy P:y D:yz P:z P:y D:yz P:z P:y P:z D:xz P:y P:y D:xz -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 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2 1 1 2 2 1 2 2 2 2 2 1 P:x P:z P:z D:z2 D:z2 P:z P:x D:xz P:x D:x2-y2 P:z P:z D:x2-y2 D:xz P:z P:y P:y P:y P:x P:x P:z P:y P:z -9.089 -9.089 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.33 1.33 1.67 1.00 1.00 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.33 15 15 6 2 1 9 5 1 8 1 8 10 2 2 5 6 15 9 7 3 3 10 17 O O Cl Tc Tc Cl Cl Tc Cl Tc Cl Cl Tc Tc Cl Cl O Cl Cl Cl Cl Cl O -8.423 1.00 64 A 32.07 5.29 4.79 4.33 4.01 3.88 3.82 3.78 3.15 2.97 2.89 2.80 2.32 2.25 2.05 1.81 1.59 1.59 1.53 1.22 1.02 1 2 2 2 2 1 2 1 2 1 2 1 1 1 1 2 2 2 2 1 2 P:y P:z P:y P:x P:x D:yz P:y D:yz P:z P:z P:z P:y P:y D:z2 P:z P:z P:z P:x P:z P:x P:y -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -9.089 -8.622 -9.089 -9.089 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -1.119 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.33 1.67 1.33 1.33 1.00 1.33 1.67 1.67 1.67 1.67 1.33 0.00 15 9 4 4 10 2 10 1 4 16 7 16 17 1 17 3 10 8 6 15 2 O Cl Cl Cl Cl Tc Cl Tc Cl O Cl O O Tc O Cl Cl Cl Cl O Tc -8.272 1.00 65 A 11.49 9.07 9.05 7.85 6.80 6.14 5.82 5.70 4.69 4.49 4.23 3.33 2.20 1.71 1.66 1.42 1.36 1.27 1.18 1.05 1.04 1.02 2 2 2 2 2 2 1 2 2 1 1 1 2 1 2 2 2 2 2 2 1 2 P:x P:y P:x P:y P:y P:x D:xy P:y P:x D:xy D:x2-y2 D:x2-y2 P:y D:xz P:y P:z P:x P:z P:x P:y D:xz P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.00 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 10 8 4 9 5 3 2 6 7 1 2 1 10 2 4 3 9 9 6 3 1 8 Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Tc Cl -8.255 1.00 66 A 9.64 7.34 7.09 6.81 6.76 5.15 5.03 4.80 4.31 4.04 3.53 3.45 3.32 2.84 2.42 2.25 2.09 1.91 1.81 1.60 1.55 1.25 1.04 1.01 2 2 2 2 2 2 1 2 2 1 2 1 2 1 2 2 1 2 2 2 1 2 2 2 P:y P:y P:y P:x P:x P:y D:xy P:x 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5.16 5.08 3.61 3.60 2.10 1.50 1.48 1.39 1.07 1.04 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 P:y P:y P:y P:y P:y P:x P:y P:y P:x P:z D:z2 P:x P:z P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -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 1.00 0.00 1.67 1.67 1.67 7 4 5 6 3 6 10 8 5 4 1 1 7 9 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl -7.786 1.00 69 A 13.77 11.85 11.52 10.29 5.41 4.70 4.04 3.39 3.28 3.18 2.60 2.32 2.05 1.59 1.57 1.47 1.47 1.34 1.14 1.11 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:x P:z P:x P:x P:x P:z P:y P:y P:y P:z P:y P:y 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 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -1.119 -8.622 -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 1.67 1.33 1.67 1.67 1.67 1.33 0.00 1.67 0.00 9 6 8 5 3 7 8 10 5 4 3 7 10 16 10 4 4 17 2 9 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl O Tc Cl Tc -7.758 1.00 70 A 10.87 9.45 9.22 7.90 7.86 6.95 4.75 3.88 3.61 3.15 2.86 2.57 2.48 2.45 2.27 2.23 1.98 1.94 1.61 1.29 1.13 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 2 1 2 P:x P:x P:x P:x P:z P:z P:y P:y P:x P:x P:y P:z P:y P:y P:z D:yz D:yz P:y P:x P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -9.089 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.33 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.67 6 9 5 8 4 10 7 3 7 3 17 7 16 4 3 1 2 10 4 15 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl O Cl Cl Tc Tc Cl Cl O Cl -7.276 1.00 71 A 10.46 10.45 7.81 7.51 7.12 6.65 5.78 5.65 5.07 5.04 3.34 2.56 2.48 2.28 2.26 2.22 2.04 1.77 1.46 1.37 1.36 1.13 1.11 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:x P:x P:z P:z P:y P:x P:x P:y P:z P:z P:y P:x P:x P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 0.00 0.00 1.33 1.33 6 9 7 3 10 4 3 7 8 5 15 9 6 3 16 17 7 10 4 2 1 17 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl O O Cl Cl Cl Tc Tc O O -7.143 1.00 72 A 18.72 16.95 8.44 7.99 7.35 6.97 3.30 3.18 3.03 2.80 2.60 2.19 1.93 1.89 1.23 1.19 1.08 1.04 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 P:z P:z P:z P:x P:x P:z P:z D:z2 D:z2 P:z P:z D:xz D:xz P:z P:y P:x P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 5 8 9 8 5 6 7 2 1 3 4 1 2 10 9 4 6 10 Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl -6.962 1.00 73 A 19.63 19.51 9.44 7.93 7.78 6.78 2.83 2.83 2.82 2.81 2.77 2.70 2.56 1.02 2 2 2 2 2 2 2 1 1 1 1 2 1 2 P:z P:z P:x P:x P:z P:z P:y P:y P:z P:y P:z P:y P:z P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -9.089 -9.089 -8.622 -9.089 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.33 1.33 1.67 1.33 1.67 7 3 3 7 5 8 3 17 17 16 16 7 15 8 Cl Cl Cl Cl Cl Cl Cl O O O O Cl O Cl -6.884 1.00 74 A 15.93 15.79 7.38 6.31 4.84 4.31 4.25 4.13 3.94 3.90 3.81 3.72 2.67 2.65 2.33 2.20 1.29 1.27 1.23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 P:z P:z P:z P:z P:x P:y P:y P:y P:y P:y P:x P:y P:x P:y P:x P:y D:yz P:z 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 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 4 10 6 9 10 4 6 10 5 9 4 8 9 7 6 3 1 8 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc -6.786 1.00 75 A 10.06 9.28 9.16 7.43 7.27 7.11 6.88 6.65 6.64 6.36 5.29 4.74 4.12 2.59 1.88 1.27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:x P:z P:z P:z P:z P:x P:z P:z P:z P:y P:x P:y 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 -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 9 8 5 9 6 6 3 4 7 7 8 3 5 4 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.780 1.00 76 A 11.92 11.55 10.58 10.07 7.81 7.13 7.11 6.73 5.76 4.67 3.50 2.45 2.35 1.76 1.65 1.48 1.14 1.09 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 P:x P:x P:x P:x P:z P:y P:y P:z P:z P:z P:z P:y P:y P:z 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 -9.089 -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 1.33 1.67 1.67 10 3 4 7 5 8 5 8 6 9 4 9 6 10 10 15 4 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -6.716 1.00 77 A 11.19 10.46 10.23 9.04 6.55 6.04 5.85 5.76 4.64 4.09 3.81 3.79 3.55 3.09 2.05 1.79 1.77 1.46 1.18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 P:y P:y P:y P:y P:x P:x P:x P:z P:x P:x P:z P:x P:x P:x P:z P:z P:y P:z 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 -9.089 -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 1.33 1.67 1.67 6 9 5 8 5 7 6 4 4 8 10 3 9 10 9 8 15 6 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -6.678 1.00 78 A 9.46 9.37 9.30 7.88 7.79 7.56 6.33 6.03 5.89 5.47 4.96 3.88 2.50 2.49 2.26 2.10 2.03 1.41 1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:z P:x P:y P:z P:x P:y P:y P:x P:x P:z P:z 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 -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 3 7 8 9 8 5 4 9 6 10 5 6 5 8 7 4 10 3 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.597 1.00 79 A 13.21 13.20 10.19 8.17 7.45 5.52 5.34 5.31 4.69 4.27 3.63 3.22 3.17 2.41 2.28 2.03 1.06 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 P:z P:z P:z P:z P:y P:z P:x P:x P:x P:y P:y P:y P:y P:y P:z P:z P:x -8.622 -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 1.67 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 7 3 6 9 3 4 9 10 6 15 7 8 10 9 5 10 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl -6.582 1.00 80 A 14.37 9.37 8.98 8.62 7.34 7.05 6.92 5.93 5.27 5.18 3.76 2.74 2.50 1.75 1.69 1.43 1.07 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 P:x P:y P:x P:x P:y P:y P:y P:x P:z P:z P:y P:z P:y P:z P:y P:y 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 -9.089 -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 1.33 1.67 4 5 3 10 6 9 8 7 4 10 7 3 4 6 10 15 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl -6.564 1.00 81 A 18.21 13.72 9.59 7.61 7.47 5.40 4.91 4.90 4.47 3.86 2.97 2.87 2.64 2.07 1.69 1.43 1.33 1.03 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:z P:z P:z P:z P:y P:x P:z P:y P:z P:y P:x P:y P:y P:x P:y P:x P:x -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 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 15 10 4 3 7 6 7 5 4 8 5 3 10 9 5 7 8 10 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.331 1.00 82 A 24.60 9.41 8.69 8.54 8.47 6.91 5.92 5.07 3.14 2.46 2.27 2.24 1.94 1.90 1.42 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:x P:z P:z P:z P:z P:z P:x P:x P:z P:y P:x P:y P:x P:z P:z -9.089 -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 1.33 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 15 9 8 5 6 15 8 5 7 9 9 6 6 3 4 O Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.195 1.00 83 A 10.82 10.81 10.63 10.32 10.05 9.58 8.05 7.41 2.26 2.14 2.00 1.90 1.84 1.82 1.67 1.57 1.49 1.38 1.25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:x P:y P:y P:y P:x P:x P:y P:y P:z P:z P:y P:z 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 -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 8 3 7 9 5 6 10 4 3 7 8 5 10 3 4 9 7 6 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.099 1.00 84 A 11.64 10.92 10.26 9.54 9.16 9.16 8.07 7.03 3.09 2.90 2.36 2.35 2.02 2.00 1.95 1.81 1.62 1.57 1.05 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:y P:y P:x P:x P:z P:z P:y P:y P:z P:z P:z P:y P:z P:y 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 -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 4 10 6 5 9 8 7 3 6 9 10 4 5 8 10 7 4 3 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.058 0.00 85 A 16.77 16.32 12.15 9.95 7.71 6.12 4.94 4.60 2.49 2.39 2.32 2.28 1.83 1.81 1.13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 D:z2 D:z2 D:x2-y2 D:x2-y2 D:xz D:xz D:xy D:xy P:x P:z P:z P:x P:z P:z D:yz -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1 2 2 1 1 2 1 2 9 8 5 6 9 6 2 Tc Tc Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Tc -3.937 0.00 86 A 15.14 15.08 15.01 11.54 10.81 9.94 3.55 3.41 1.73 1.65 1.49 1.34 1.22 1 1 1 1 1 1 2 2 2 2 1 2 2 D:yz D:yz D:x2-y2 D:x2-y2 D:z2 D:z2 P:z P:z P:z P:z D:xy P:y P:y -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1 2 1 2 2 1 10 4 7 3 1 5 6 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Tc Cl Cl -3.885 0.00 87 A 19.68 13.13 12.29 8.62 7.75 6.14 5.55 4.42 2.80 2.64 2.00 1.93 1.79 1.78 1.38 1.37 1.34 1.19 1.01 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy D:xz D:xz D:x2-y2 D:z2 D:x2-y2 D:z2 P:y P:x P:x P:y P:x P:y P:z P:z P:x P:y P:z -6.613 -6.613 -6.613 -6.613 -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 1.00 1.00 1.00 1.00 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 2 1 2 1 2 2 1 1 9 10 3 6 4 8 8 9 7 5 6 Tc Tc Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.847 0.00 88 A 23.13 17.66 13.66 10.01 5.76 5.05 2.62 2.61 2.07 2.01 1.99 1.92 1.38 1.12 1.07 1.05 1 1 1 1 1 1 2 2 1 2 2 2 2 2 2 1 D:xy D:xy D:xz D:xz D:yz D:yz P:x P:x D:x2-y2 P:y P:x P:x P:y P:z P:y D:x2-y2 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1 2 1 2 1 2 4 7 1 6 3 10 9 5 4 2 Tc Tc Tc Tc Tc Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl Tc -3.355 0.00 89 A 29.84 28.72 10.87 5.46 4.07 2.87 2.55 2.36 1.92 1.73 1.70 1.10 1 1 1 1 1 1 2 2 2 2 1 1 D:yz D:yz P:y D:xy D:xy D:x2-y2 P:z P:z P:y P:y D:x2-y2 S -6.613 -6.613 -9.089 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -24.020 1.00 1.00 1.33 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 2.00 1 2 15 2 1 1 10 4 3 7 2 15 Tc Tc O Tc Tc Tc Cl Cl Cl Cl Tc O -2.765 0.00 90 A 20.61 15.75 15.08 9.74 8.32 8.21 7.05 5.98 1.46 -1.07 1.06 1 1 1 1 1 1 1 1 1 2 1 P:x D:z2 D:z2 D:x2-y2 D:x2-y2 D:xz D:xz P:z D:xy P:x D:xy -9.089 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -9.089 -6.613 9.585 -6.613 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.00 15 1 2 2 1 1 2 15 1 15 2 O Tc Tc Tc Tc Tc Tc O Tc O Tc -2.072 0.00 91 A 21.62 18.53 13.76 8.42 6.92 6.46 6.31 3.10 2.42 1.98 1.42 1.31 1.26 1.14 1.10 1 1 1 2 2 2 2 1 2 2 2 1 2 2 1 D:x2-y2 D:xy D:yz P:y P:x P:x P:y D:xz P:z P:z P:y D:yz P:y P:x D:xy -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.00 2 2 2 10 8 9 3 2 3 9 9 1 8 10 1 Tc Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl Tc -2.067 0.00 92 A 22.92 19.33 11.95 8.10 7.32 6.60 6.22 2.93 2.27 1.96 1.82 1.49 1.32 1.17 1.06 1 1 1 2 2 2 2 1 2 2 1 2 2 2 1 D:x2-y2 D:xy D:yz P:y P:x P:x P:y D:xz P:z P:z D:x2-y2 P:y P:y P:x D:xy -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1 1 1 4 5 6 7 1 7 6 2 6 5 4 2 Tc Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Cl Tc -1.804 0.00 93 A 16.51 15.93 14.36 13.94 11.60 2.18 2.05 1.85 1.80 1.78 1.78 1.52 1.09 1.03 1 1 1 1 1 1 1 2 1 2 1 1 2 2 D:xz D:xz D:z2 D:z2 P:y D:x2-y2 D:x2-y2 P:y P:z P:y P:z S P:x P:x -6.613 -6.613 -6.613 -6.613 -9.089 -6.613 -6.613 -8.622 -9.089 -8.622 -9.089 -24.020 -8.622 -8.622 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.67 1.33 1.67 1.33 2.00 1.67 1.67 2 1 1 2 15 2 1 10 17 4 16 15 8 5 Tc Tc Tc Tc O Tc Tc Cl O Cl O O Cl Cl -0.900 0.00 94 A 13.64 11.90 10.75 7.34 6.73 6.24 6.04 3.85 2.57 2.19 2.18 2.17 1.49 1.46 1.29 1.20 1.08 1.07 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 P:z D:xz D:xz D:z2 D:yz D:yz D:z2 P:x D:xy P:x P:x D:xy S S S S P:y P:y -9.089 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -9.089 -6.613 -8.622 -8.622 -6.613 -6.493 -6.493 -6.493 -6.493 -8.622 -8.622 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.67 1.67 1.00 1.00 1.00 1.00 1.00 1.67 1.67 15 2 1 1 1 2 2 15 2 8 5 1 14 13 11 12 7 3 O Tc Tc Tc Tc Tc Tc O Tc Cl Cl Tc H H H H Cl Cl -0.477 0.00 95 A 22.30 22.22 9.00 8.93 6.44 6.41 6.24 6.20 5.07 5.05 5.02 5.00 -2.18 -2.16 -1.78 -1.71 -1.57 -1.56 -1.52 -1.50 3 3 2 2 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 5.298 5.298 5.298 5.298 5.298 5.298 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 0.00 0.00 1 2 1 2 11 12 14 13 11 12 14 13 10 4 6 9 7 3 8 5 Tc Tc Tc Tc H H H H H H H H Cl Cl Cl Cl Cl Cl Cl Cl -0.232 0.00 96 A 15.35 15.14 10.93 10.83 7.55 7.49 7.07 7.06 5.79 5.77 5.59 5.56 -2.37 -2.32 -1.31 -1.28 -1.27 -1.25 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 S S S S S S S S S S S S P:z P:z S S S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 5.298 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 12 11 13 14 12 11 13 14 1 2 3 7 5 8 Tc Tc Tc Tc H H H H H H H H Tc Tc Cl Cl Cl Cl 0.982 0.00 97 A 22.41 22.03 13.20 12.94 10.98 10.34 8.86 8.59 -4.16 -3.97 3.96 3.73 3.30 3.21 -2.72 -2.72 -2.59 -2.53 -1.92 -1.72 -1.35 -1.31 -1.30 -1.25 -1.09 -1.07 -1.01 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 3 3 3 4 4 2 S S S S S S S S P:z P:z S S S S S S S S P:x P:x S S S S S S P:z 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 -1.119 -1.119 2.471 2.471 2.471 2.471 5.298 5.298 5.298 5.298 -1.119 -1.119 5.298 5.298 5.298 5.298 11.077 11.077 9.585 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 12 11 14 13 1 2 12 11 14 13 4 10 9 6 2 1 5 3 8 7 2 1 17 Tc Tc Tc Tc H H H H Tc Tc H H H H Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc O 1.450 0.00 98 A 25.27 25.00 13.14 12.40 -4.74 -4.61 4.04 3.94 3.26 3.06 3.04 3.03 2.46 2.36 -2.24 -2.18 1.94 1.64 1.27 1.26 -1.23 1.20 1.16 -1.04 1 1 1 1 2 2 2 2 2 2 2 2 1 1 3 3 3 3 3 3 2 3 3 2 S S S S P:x P:x S S S S P:x P:x P:x P:x S S S S S S P:z P:x P:x P:z -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 2.471 2.471 -1.119 -1.119 -9.089 -9.089 5.298 5.298 0.762 0.762 41.409 41.409 9.585 5.919 5.919 9.585 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 12 13 14 17 16 11 12 13 14 1 2 17 16 7 3 1 2 11 12 16 8 5 17 H H H H O O H H H H Tc Tc O O Cl Cl Tc Tc H H O Cl Cl O 1.541 0.00 99 A 23.55 20.72 20.67 20.09 -4.26 -4.08 3.91 3.64 3.03 2.97 2.26 2.16 -2.09 -1.97 -1.40 -1.24 -1.22 -1.16 1.10 1.04 1.01 1 1 1 1 2 2 2 2 2 2 1 1 2 2 3 2 3 2 1 1 3 S S S S P:x P:x S S S S P:x P:x P:z P:z S P:y S P:y P:z P:z S -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 2.471 2.471 -9.089 -9.089 9.585 9.585 5.298 9.585 5.298 9.585 -9.089 -9.089 41.409 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 14 12 13 11 17 16 14 13 11 12 17 16 17 16 3 17 7 16 17 16 14 H H H H O O H H H H O O O O Cl O Cl O O O H 1.748 0.00 100 A 24.57 24.42 19.09 16.47 13.06 13.01 3.42 -2.38 -2.37 -2.36 2.33 -2.14 -1.75 -1.68 -1.59 -1.54 -1.53 -1.52 1.48 -1.46 1.32 -1.29 -1.21 -1.13 -1.10 3 3 1 1 2 2 1 3 3 3 1 3 3 3 2 2 2 2 3 2 3 2 3 2 2 S S S S S S S S S S S S S S D:xz D:xz D:z2 D:z2 S P:z S P:z S S S 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 5.298 5.298 5.298 -6.493 5.298 5.298 5.298 3.846 3.846 3.846 3.846 41.409 9.585 41.409 9.585 5.298 2.471 2.471 0.00 0.00 1.00 1.00 2.00 2.00 1.00 0.00 0.00 0.00 1.00 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 13 14 2 1 11 9 8 5 12 6 10 4 1 2 1 2 13 16 14 17 7 14 13 Tc Tc H H Tc Tc H Cl Cl Cl H Cl Cl Cl Tc Tc Tc Tc H O H O Cl H H