AMS 2021.101 r94406 2021-05-14 2025-09-02T17:47:55.000 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:3.0934,3.7904,8.5245;4.1027,1.5903,4.6972;2.148,5.9737,8.3023;1.0364,2.8533,7.7103;4.9005,4.7088,9.7896;1.0948,3.4544,10.2344;3.9523,3.8043,6.9413;4.8113,3.7894,5.3581;3.8026,1.5921,9.1873;6.8688,2.8535,6.1727;3.0037,4.7061,4.0928;6.8092,3.4535,3.6469;5.7562,5.9731,5.5784;5.8948,3.7183,3.3968;5.5315,2.9133,2.9626;2.0086,3.7206,10.4853;2.3724,2.9164,10.9207;/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 3 997.84646762 2390.41669794 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 2 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 2 SCF CONVERGED 527.766858 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25.396750 26.569218 26.815465 26.888518 28.049044 28.479439 28.859480 29.039039 29.156210 29.811126 30.051028 30.605051 31.257311 31.864586 32.342613 34.237368 34.271833 34.499026 34.825855 36.115576 36.160957 36.423520 36.956994 39.820520 40.388305 40.600613 40.849419 41.102938 43.687475 43.813286 44.063564 46.496285 46.538553 47.308992 47.964162 48.710567 48.966647 49.677412 50.044788 50.102162 50.321281 50.664674 50.998199 51.036714 51.775824 51.787834 52.436907 52.817024 53.228014 53.321158 54.143312 54.535113 54.547441 54.654415 55.744084 56.418875 56.945382 58.203538 58.328123 58.379662 58.543006 58.577693 60.088544 60.239974 64.450830 64.477102 65.437265 66.375809 69.375615 70.313684 70.365325 72.128275 72.223574 73.498373 73.922393 74.607136 74.673506 77.096689 77.108729 81.390224 89.087137 89.341112 89.751120 90.149480 102.476655 105.735355 126.832431 129.076925 134.772981 136.618492 139.594028 140.008479 140.331731 140.936691 142.723905 143.811126 144.288913 150.899167 153.765512 154.092647 182.067317 417.390563 417.397954 422.817777 422.892939 423.153358 424.207810 425.389838 425.424469 465.172753 465.259340 465.714787 465.780417 466.095355 466.249863 467.468323 470.730053 470.898329 471.885716 473.327295 473.537577 475.498614 477.012385 477.272798 478.183875 478.384168 478.581947 479.763115 481.784754 484.138579 484.449376 486.394003 489.705360 944.548228 969.026568 969.468070 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -3.28035771 -89.263123 -2 GEOMETRY CONVERGED 0.00000000176446 0.00009204860255 0.00003328186243 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 1.2027 -0.4974 -0.4887 -0.4967 -0.4864 0.3645 -0.7098 1.2027 -0.4974 -0.4967 -0.4864 0.3645 -0.4887 -0.6071 0.3641 -0.6072 0.3641 0.8314 0.0488 0.0557 0.0488 0.0548 0.0002 -0.0690 0.8314 0.0488 0.0488 0.0548 0.0002 0.0557 -0.0055 0.0002 -0.0055 0.0002 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 1.0766 1.0654 1.9951 1.9958 1.9946 1.9952 1.9953 1.9959 1.9946 1.9953 0.2746 0.2744 0.9742 0.9764 1.0766 1.0654 1.9951 1.9958 1.9953 1.9959 1.9946 1.9953 0.2746 0.2744 1.9946 1.9952 0.9275 0.9275 0.2750 0.2748 0.9275 0.9275 0.2750 0.2748 3.1882 3.1699 5.7626 5.7161 5.7622 5.7089 5.7620 5.7155 5.7605 5.7082 0.0433 0.0433 2.3123 2.3773 3.1882 3.1699 5.7626 5.7161 5.7620 5.7155 5.7605 5.7082 0.0433 0.0433 5.7622 5.7089 2.3533 2.3587 0.0431 0.0431 2.3533 2.3587 0.0431 0.0431 3.0496 2.2476 0.0154 0.0125 0.0154 0.0123 0.0155 0.0125 0.0154 0.0123 0.0000 0.0000 0.0340 0.0357 3.0495 2.2476 0.0154 0.0125 0.0155 0.0125 0.0154 0.0123 0.0000 0.0000 0.0154 0.0123 0.0200 0.0201 0.0000 0.0000 0.0200 0.0201 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 -19.388 1.00 44 A 14.79 14.69 13.86 13.79 10.22 10.15 9.49 9.45 1.05 1.05 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 5 8 7 3 6 9 4 10 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.368 1.00 45 A 14.91 14.84 13.71 13.63 10.09 10.04 9.50 9.43 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 8 5 3 7 9 6 10 4 Cl Cl Cl Cl Cl Cl Cl Cl -19.069 1.00 46 A 27.88 27.23 21.02 20.52 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 5 8 7 3 Cl Cl Cl Cl -19.061 1.00 47 A 24.75 24.23 24.19 23.63 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 3 8 7 5 Cl Cl Cl Cl -19.012 1.00 48 A 14.93 14.84 14.70 14.07 10.54 10.25 9.97 9.86 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 10 6 4 9 7 3 5 8 Cl Cl Cl Cl Cl Cl Cl Cl -19.003 1.00 49 A 35.26 35.04 9.76 9.46 4.60 4.40 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 9 6 3 7 8 5 Cl Cl Cl Cl Cl Cl -18.985 1.00 50 A 40.77 37.44 4.83 4.79 3.97 2.85 1.99 1.86 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 10 4 3 7 9 6 5 8 Cl Cl Cl Cl Cl Cl Cl Cl -18.983 1.00 51 A 26.21 24.44 23.89 22.59 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 4 6 9 10 Cl Cl Cl Cl -14.045 1.00 52 A 25.07 19.97 7.18 7.01 6.99 5.76 5.59 5.57 4.47 3.53 1.28 1.28 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:x P:x P:z S S P:z S S P:y P:y S S S S -9.089 -9.089 -9.089 -6.493 -6.493 -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 2.471 2.471 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 16 17 16 12 13 17 11 14 16 17 12 13 11 14 O O O H H O H H O O H H H H -14.041 1.00 53 A 25.11 20.03 7.24 7.01 7.00 5.74 5.59 5.58 4.47 3.59 1.28 1.28 1.02 1.02 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:x P:x P:z S S P:z S S P:y P:y S S S S -9.089 -9.089 -9.089 -6.493 -6.493 -9.089 -6.493 -6.493 -9.089 -9.089 2.471 2.471 2.471 2.471 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 17 16 17 14 11 16 13 12 17 16 14 11 13 12 O O O H H O H H O O H H H H -12.564 1.00 54 A 38.58 11.69 6.64 6.64 5.84 5.84 3.50 3.50 2.57 2.57 2.04 2.03 -1.36 -1.36 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:z P:x D:xz D:xz D:z2 D:z2 P:z P:z P:x P:x P:y P:y S S D:xz D:xz -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -5.052 -5.052 3.846 3.846 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 0.00 0.00 15 15 2 1 1 2 16 17 17 16 16 17 1 2 2 1 O O Tc Tc Tc Tc O O O O O O Tc Tc Tc Tc -11.222 1.00 55 A 20.15 20.14 9.72 9.70 4.83 4.83 3.37 3.37 2.50 1.57 1.57 1.53 1.53 1.35 1.35 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z S S P:y S S S S D:yz D:yz D:z2 D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -9.089 -6.493 -6.493 -6.493 -6.493 -6.613 -6.613 -6.613 -6.613 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 16 17 16 17 17 16 16 17 15 12 11 13 14 1 2 2 1 O O O O O O O O O H H H H Tc Tc Tc Tc -10.840 1.00 56 A 22.49 22.45 13.98 6.10 6.08 3.86 3.85 1.66 1.65 1.52 1.52 1.10 1.09 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x S S S S S S D:xz D:xz P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.493 -6.493 -6.493 -6.493 -6.613 -6.613 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 17 16 15 16 17 17 16 14 13 11 12 2 1 17 16 O O O O O O O H H H H Tc Tc O O -10.347 1.00 57 A 56.64 9.82 9.81 3.84 3.83 2.93 2.93 1.20 1.19 1 1 1 1 1 1 1 2 2 P:y D:yz D:yz P:z P:z D:xy D:xy P:z P:z -9.089 -6.613 -6.613 -9.089 -9.089 -6.613 -6.613 -8.622 -8.622 1.33 1.00 1.00 1.33 1.33 1.00 1.00 1.67 1.67 15 2 1 17 16 2 1 3 7 O Tc Tc O O Tc Tc Cl Cl -10.310 1.00 58 A 54.23 9.74 7.45 7.43 3.51 3.51 2.27 2.26 1.19 1.18 1.00 1 1 1 1 1 1 1 1 2 2 1 P:x P:z D:z2 D:z2 D:xz D:xz D:x2-y2 D:x2-y2 P:z P:z P:x -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -9.089 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.67 1.33 15 15 1 2 2 1 2 1 9 6 16 O O Tc Tc Tc Tc Tc Tc Cl Cl O -9.431 1.00 59 A 12.41 12.27 6.15 6.08 5.04 4.97 3.69 3.62 2.97 2.94 2.52 2.48 2.41 2.38 2.02 2.02 2.00 1.99 1.04 1.01 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:y P:y P:x P:x P:y P:y P:y P:y P:z P:z S S P:x P:x P:x P:x P:x P:x -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 1.33 1.33 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 2.00 2.00 1.67 1.67 1.67 1.67 1.33 1.33 17 16 7 3 5 8 17 16 4 10 5 8 1 2 7 6 3 9 17 16 O O Cl Cl Cl Cl O O Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl O O -9.404 1.00 60 A 11.64 11.45 6.13 6.02 5.98 5.93 5.13 5.07 4.74 2.57 2.54 2.40 2.38 2.36 2.33 1.60 1.59 1.46 1.43 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 P:z P:z P:y P:y P:y P:y P:x P:x P:y P:z P:z S P:y S P:y P:x P:x P:x P:x -9.089 -9.089 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -5.052 -8.622 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.33 1.67 1.67 1.33 1.33 1.67 1.67 1.33 1.67 1.67 2.00 1.67 2.00 1.67 1.67 1.67 1.67 1.67 16 17 3 7 16 17 8 5 15 8 5 2 10 1 4 9 6 3 7 O O Cl Cl O O Cl Cl O Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl -9.296 1.00 61 A 10.11 10.09 5.61 5.59 5.39 5.38 4.48 4.46 3.78 3.75 3.26 3.09 3.07 2.77 2.76 2.09 2.08 1.66 1.65 1.51 1.51 1.42 1.42 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 2 2 P:z P:z D:xz D:xz P:y P:y P:y P:y P:x P:x P:y P:x P:x P:z P:z D:z2 D:z2 P:y P:y P:x P:x S S -9.089 -9.089 -6.613 -6.613 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 1.33 1.33 1.00 1.00 1.33 1.33 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 2.00 2.00 16 17 2 1 17 16 4 10 9 6 15 8 5 9 6 1 2 7 3 4 10 1 2 O O Tc Tc O O Cl Cl Cl Cl O Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc -9.238 1.00 62 A 8.16 7.59 7.09 6.59 6.52 6.15 6.04 5.83 5.70 5.46 3.94 3.68 2.45 2.41 2.28 2.25 1.62 1.52 1.25 1.15 1.08 1 1 1 1 2 2 2 2 2 2 2 2 1 2 1 2 1 1 2 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x P:x P:x D:yz P:z D:yz P:z D:xz D:xz P:x P:x P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.00 1.67 1.67 1.67 1 2 1 2 7 4 3 5 10 8 6 9 1 6 2 9 1 2 4 10 5 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl Tc Tc Cl Cl Cl -9.236 1.00 63 A 8.00 7.63 7.46 7.09 6.99 6.89 6.52 6.44 5.03 4.63 3.28 3.01 2.16 2.05 2.01 1.89 1.60 1.50 1.33 1.22 1.06 1 1 1 1 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 1 2 D:x2-y2 D:xy D:x2-y2 D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz P:z D:yz P:z P:x P:x D:xz D:xz P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.00 1.00 1.67 2 2 1 1 3 10 7 4 8 5 9 6 2 9 1 6 10 4 2 1 8 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Tc Tc Cl -8.938 1.00 64 A 13.51 13.48 10.04 5.49 5.48 3.08 3.08 2.35 2.35 2.26 2.26 2.18 2.18 1.90 1.90 1.81 1.79 1.62 1.62 1.62 1.62 1.47 1.04 1.04 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 2 2 P:z P:z P:z P:y P:y P:x P:x P:z P:z P:x P:x P:y P:y P:y P:y P:x P:x D:xz P:z P:z D:xz P:x P:x P:x -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -9.089 -9.089 -6.613 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 1.33 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.33 1.33 1.00 1.67 1.67 1.00 1.33 1.67 1.67 16 17 15 10 4 6 9 9 6 5 8 7 3 17 16 17 16 1 7 3 2 15 4 10 O O O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O Tc Cl Cl Tc O Cl Cl -8.704 1.00 65 A 7.68 7.51 7.33 7.21 6.35 6.29 6.23 6.17 5.23 5.13 4.56 4.47 2.25 2.22 1.94 1.91 1.46 1.42 1.27 1.25 1.17 1.14 1.14 1.14 1.12 1.11 1.07 1.04 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz P:z P:z D:xz D:xz P:y P:y P:z P:z P:x P:y P:y P:x P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 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 2 1 2 5 6 8 9 4 10 7 3 1 2 7 3 1 2 7 3 4 10 6 4 10 9 5 8 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.700 1.00 66 A 8.23 8.09 6.47 6.33 6.31 6.29 6.19 6.16 5.13 5.09 5.03 5.00 2.33 2.27 1.76 1.73 1.63 1.59 1.53 1.50 1.28 1.26 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y P:x P:x P:x P:x D:yz D:yz P:z P:z P:z P:z D:xz D:xz P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 2 1 2 1 8 9 5 6 10 3 4 7 2 1 10 4 3 7 2 1 8 5 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl -8.041 1.00 67 A 9.04 9.03 9.00 8.98 5.90 5.89 5.51 5.50 5.32 5.32 3.04 3.04 3.04 3.03 2.37 2.36 1.62 1.62 1.25 1.25 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 2 P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:z D:z2 P:z D:z2 P:x P:x D:xz D:xz P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.00 0.00 0.00 10 4 3 7 6 9 5 8 6 9 8 1 5 2 5 8 2 1 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl Cl Tc Tc Tc Tc -8.004 1.00 68 A 10.06 10.04 9.90 9.88 6.33 6.33 6.05 6.04 4.57 4.55 4.02 4.01 1.55 1.55 1.43 1.43 1.21 1.21 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:x P:x P:x P:x P:x P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -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 0.00 0.00 1.67 1.67 1.67 1.67 10 4 3 7 5 8 6 9 6 9 5 8 1 2 8 5 9 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl -7.870 1.00 69 A 8.80 8.77 7.86 7.83 6.16 6.12 5.16 5.12 4.23 4.21 3.29 3.26 2.58 2.56 2.15 2.13 1.93 1.92 1.51 1.50 1.34 1.34 1.17 1.16 1.03 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:z P:z D:yz D:yz 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 -9.089 -1.119 -1.119 -8.622 -8.622 -6.613 -6.613 -9.089 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 0.00 0.00 1.67 1.67 1.00 1.00 1.33 1.33 6 9 5 8 4 10 7 3 4 10 7 3 7 3 4 10 17 16 1 2 6 9 1 2 17 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Tc Tc Cl Cl Tc Tc O O -7.861 1.00 70 A 8.90 8.85 8.66 8.60 4.61 4.60 4.59 4.58 3.80 3.78 3.69 3.67 2.40 2.39 2.23 2.22 1.96 1.95 1.81 1.80 1.47 1.46 1.45 1.44 1.22 1.21 1.16 1.16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 1 1 2 2 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:y P:y P:z P:z P:z P:z P:z P:z P:y P:y D:yz D:yz 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 -9.089 -9.089 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 -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 1.33 1.33 1.67 1.67 1.33 1.33 1.67 1.67 0.00 0.00 1.00 1.00 1.67 1.67 8 5 9 6 3 10 7 4 3 7 10 4 10 4 16 17 3 7 16 17 9 6 2 1 2 1 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl O O Cl Cl Tc Tc Tc Tc Cl Cl -7.391 1.00 71 A 14.01 13.97 6.25 6.24 6.05 6.04 5.94 5.93 3.06 3.05 2.89 2.89 2.05 2.05 1.88 1.88 1.64 1.62 1.18 1.18 2 2 2 2 2 2 1 1 1 1 2 2 2 2 1 1 2 2 2 2 P:z P:z P:x P:x P:z P:z D:z2 D:z2 D:xz D:xz P:z P:z P:x P:x D:x2-y2 D:x2-y2 P:z P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 6 9 8 5 8 5 1 2 2 1 7 3 7 3 1 2 10 4 4 10 Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl -7.299 1.00 72 A 11.46 11.45 10.50 10.49 9.00 9.00 5.44 5.43 2.90 2.89 2.64 2.64 1.93 1.93 1.55 1.55 2 2 2 2 1 1 2 2 2 2 1 1 1 1 2 2 P:z P:z P:z P:z D:yz D:yz P:x P:x P:z P:z D:xy D:xy P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -9.089 -9.089 -8.622 -8.622 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.33 1.33 1.67 1.67 10 4 7 3 2 1 4 10 9 6 1 2 17 16 7 3 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc O O Cl Cl -7.285 1.00 73 A 13.57 13.56 8.01 7.99 6.92 6.91 5.66 5.65 3.69 3.68 2.78 2.78 2.75 2.74 2.16 2.16 1.83 1.82 1.20 1.20 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 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:z P:z P:x P:x P:z P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 -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 1.33 1.67 1.67 0.00 0.00 1.67 1.67 5 8 10 4 3 7 6 9 7 3 6 9 16 17 10 4 2 1 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Tc Tc Cl Cl -7.006 1.00 74 A 14.51 14.47 8.32 8.27 6.58 6.58 5.48 5.47 3.53 3.53 2.78 2.78 2.67 2.66 2.26 2.26 1.45 1.45 1.34 1.33 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x P:z P:z P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 -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 1.33 1.67 1.67 0.00 0.00 1.67 1.67 1.67 1.67 5 8 3 7 10 4 9 6 3 7 16 17 6 9 2 1 4 10 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Tc Tc Cl Cl Cl Cl -6.892 1.00 75 A 20.55 20.53 6.76 6.45 6.42 5.80 5.78 4.59 4.54 3.07 3.07 2.39 2.38 2.03 1.07 1.07 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 P:z P:z P:x P:x P:x P:z P:z P:z P:z P:x P:x P:x P:x P:z P:x 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 -9.089 -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 1.33 1.67 1.67 8 5 15 3 7 6 9 3 7 5 8 6 9 15 4 10 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -6.833 1.00 76 A 14.87 14.80 8.32 7.23 7.18 6.06 6.01 4.12 4.07 3.44 3.42 2.87 2.85 2.56 2.53 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:y P:z P:z P:z P:z P:x P:x P:y P:y P:y P:y P:x 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 7 3 15 6 9 10 4 7 3 6 9 5 8 10 4 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.788 1.00 77 A 11.60 11.55 9.32 9.27 8.14 8.11 6.63 6.63 5.57 5.55 2.71 2.69 2.41 2.38 1.47 1.45 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:z P:z P:x P:x P:x P:x P:z 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 -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 4 3 7 7 3 5 8 6 9 4 10 5 8 6 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.780 1.00 78 A 15.97 15.94 13.37 13.34 4.85 4.82 3.95 3.93 3.19 3.17 2.78 2.78 2.32 2.30 1.41 1.41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 8 6 9 8 5 9 6 4 10 3 7 7 3 10 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.764 1.00 79 A 10.21 10.15 8.30 8.26 5.41 5.39 5.19 5.18 4.29 4.28 3.95 3.93 3.08 3.05 3.05 3.04 2.92 2.92 2.40 2.36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:y P:y P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 4 3 7 3 7 7 3 4 10 9 6 9 10 6 4 5 8 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.759 1.00 80 A 7.43 7.38 6.65 6.55 6.19 6.05 5.55 5.46 5.44 5.35 5.03 5.01 3.39 3.35 3.20 3.18 2.82 2.77 2.75 2.74 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:x P:x P:z P:z P:z P:x P:z P:x P:y P:y P:z P:z P:y P:y P:x P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -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 5 8 7 3 6 9 4 4 10 10 5 8 7 3 4 10 6 9 6 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.745 1.00 81 A 17.16 10.88 9.11 8.80 8.78 7.99 6.84 5.34 5.08 4.47 4.00 2.67 2.01 1.76 1.73 1.54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:y P:y P:y P:y P:z P:y P:y P:z P:y P:y P:x P:z P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 10 4 6 9 5 8 8 7 3 5 4 10 7 9 10 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -6.745 1.00 82 A 20.04 18.66 9.67 8.60 8.01 7.70 5.77 3.07 3.06 3.00 2.28 1.67 1.55 1.04 2 2 2 2 2 2 2 2 2 2 2 2 1 2 P:z P:z P:x P:z P:x P:x P:x P:z P:x P:x P:z P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -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 6 9 4 4 10 3 7 5 6 9 10 10 15 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl -6.276 1.00 83 A 11.76 11.75 9.78 9.77 9.08 9.06 7.64 7.64 2.65 2.65 2.06 2.06 1.99 1.98 1.95 1.94 1.76 1.75 1.22 1.22 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: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 P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 9 5 8 4 10 7 3 4 10 7 3 7 3 4 10 6 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.240 1.00 84 A 11.71 11.68 9.90 9.88 9.04 9.02 7.67 7.65 2.68 2.68 2.08 2.08 1.97 1.97 1.96 1.96 1.72 1.72 1.24 1.24 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: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 P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 6 8 5 10 4 3 7 10 4 3 7 7 3 4 10 9 6 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.231 1.00 85 A 12.95 12.39 11.57 11.04 4.47 4.26 3.86 3.68 3.51 3.33 3.33 3.18 3.15 3.01 2.56 2.45 1.09 1.04 1 1 1 1 2 2 2 2 1 2 1 2 2 2 1 1 2 2 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y D:yz P:x D:yz P:x P:x P:x D:xz D:xz P:z P:z -6.613 -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 -6.613 -6.613 -8.622 -8.622 1.00 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 1.00 1.00 1.67 1.67 2 1 2 1 9 6 8 5 2 10 1 4 3 7 2 1 10 4 Tc Tc Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Tc Tc Cl Cl -5.230 1.00 86 A 12.88 12.26 11.30 10.80 4.42 4.23 3.79 3.62 3.56 3.43 3.42 3.28 2.91 2.77 2.77 2.64 1 1 1 1 2 2 2 2 1 2 1 2 2 1 2 1 D:x2-y2 D:x2-y2 D:xy D:xy P:y P:y P:y P:y D:yz P:x D:yz P:x P:x D:xz P:x D:xz -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -8.622 -6.613 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.67 1.00 1 2 1 2 6 9 5 8 1 4 2 10 7 1 3 2 Tc Tc Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Tc Cl Tc -5.155 1.00 87 A 16.49 16.49 9.16 9.16 6.45 6.43 5.18 5.17 4.65 4.64 3.95 3.94 1.60 1.57 1 1 1 1 2 2 1 1 2 2 2 2 2 2 D:z2 D:z2 D:xz D:xz P:z P:z D:x2-y2 D:x2-y2 P:x P:x P:z P:z P:z P:z -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 5 8 2 1 6 9 6 9 10 4 Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -5.138 1.00 88 A 24.17 24.16 7.12 7.12 6.76 6.73 3.62 3.61 1.98 1.97 1.08 1.08 1 1 1 1 2 2 2 2 2 2 2 2 D:yz D:yz D:xy D:xy P:z P:z P:z P:z P:x P:x P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 2 2 1 4 10 7 3 7 3 4 10 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.681 0.00 89 A 18.82 17.69 17.64 9.90 9.86 6.02 6.02 5.41 1.88 1.88 1.76 1.76 -1.34 1 1 1 1 1 1 1 1 2 2 2 2 2 P:x D:z2 D:z2 D:xz D:xz D:x2-y2 D:x2-y2 P:z P:x P:x P:z P:z P:x -9.089 -6.613 -6.613 -6.613 -6.613 -6.613 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 9.585 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.67 1.67 1.67 1.67 0.00 15 1 2 2 1 2 1 15 9 6 8 5 15 O Tc Tc Tc Tc Tc Tc O Cl Cl Cl Cl O -3.648 0.00 90 A 26.13 26.13 24.18 7.53 7.53 -1.75 1.51 1.51 1 1 1 1 1 2 2 2 D:yz D:yz P:y D:xy D:xy P:y P:z P:z -6.613 -6.613 -9.089 -6.613 -6.613 9.585 -8.622 -8.622 1.00 1.00 1.33 1.00 1.00 0.00 1.67 1.67 1 2 15 1 2 15 4 10 Tc Tc O Tc Tc O Cl Cl -2.655 0.00 91 A 17.98 17.93 13.64 13.60 3.26 2.91 2.91 2.31 2.31 1.45 1.45 1.38 1.38 1.34 1.34 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:xz D:xz D:z2 D:z2 S P:z P:z P:x P:x P:y P:y P:z P:z P:y P:y -6.613 -6.613 -6.613 -6.613 -24.020 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 2.00 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 2 1 15 16 17 5 8 10 4 6 9 3 7 Tc Tc Tc Tc O O O Cl Cl Cl Cl Cl Cl Cl Cl -2.538 0.00 92 A 11.65 10.94 10.69 9.99 4.84 4.68 4.53 4.38 4.38 4.11 3.28 3.18 3.10 2.99 2.60 2.45 1.94 1.82 1.03 1 1 1 1 2 2 2 2 2 2 1 2 1 2 1 1 2 2 2 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:x P:y P:x D:yz P:x D:yz P:x D:xz D:xz P:z P:z P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.00 1.67 1.67 1.67 2 1 2 1 10 3 4 8 7 5 2 9 1 6 2 1 9 6 10 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl Tc Tc Cl Cl Cl -2.536 0.00 93 A 11.77 11.15 11.02 10.50 5.13 4.96 4.83 4.67 4.07 3.81 3.19 2.97 2.96 2.77 1.85 1.78 1.72 1.66 1.13 1.06 1 1 1 1 2 2 2 2 2 2 1 1 2 2 1 2 1 2 2 2 D:xy D:x2-y2 D:xy D:x2-y2 P:y P:y P:y P:y P:x P:x D:yz D:yz P:x P:x D:xz P:z D:xz P:z P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1 1 2 2 4 7 10 3 5 8 1 2 6 9 1 6 2 9 4 10 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Tc Cl Tc Cl Cl Cl -0.917 0.00 94 A 13.47 13.47 13.04 10.88 10.88 3.71 2.44 2.43 2.13 2.13 1.71 1.71 1.69 1.68 1.33 1.33 1.01 1.01 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 D:xz D:xz P:z D:z2 D:z2 P:x S S P:x P:x P:y P:y P:y P:y P:z P:z D:x2-y2 D:x2-y2 -6.613 -6.613 -9.089 -6.613 -6.613 -9.089 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.00 1.00 1.33 1.00 1.00 1.33 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1 2 15 2 1 15 2 1 5 8 4 10 3 7 9 6 2 1 Tc Tc O Tc Tc O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -0.535 0.00 95 A 22.35 22.35 8.67 8.67 6.49 6.49 6.36 6.35 5.15 5.15 5.02 5.01 -1.70 -1.70 -1.55 -1.55 -1.45 -1.45 -1.44 -1.44 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 2 1 2 1 14 13 12 11 14 13 12 11 3 7 5 8 6 9 10 4 Tc Tc Tc Tc H H H H H H H H Cl Cl Cl Cl Cl Cl Cl Cl -0.238 0.00 96 A 15.32 15.32 11.81 11.80 7.67 7.66 7.59 7.59 5.92 5.91 5.79 5.78 -2.91 -2.91 -1.07 -1.07 -1.05 -1.05 3 3 2 2 1 1 1 1 2 2 2 2 2 2 2 2 3 3 S S S S S S S S S S S S P:z P:z P:x P:x 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 -1.119 -1.119 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 12 11 14 13 12 11 14 13 1 2 1 2 5 8 Tc Tc Tc Tc H H H H H H H H Tc Tc Tc Tc Cl Cl 0.961 0.00 97 A 21.42 21.42 12.79 12.79 10.88 10.87 9.10 9.09 -4.47 -4.46 4.01 4.01 3.38 3.38 -2.70 -2.70 -2.40 -2.39 -1.69 -1.68 -1.19 -1.19 -1.17 -1.17 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 3 2 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 P:z 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 9.585 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 1 2 1 2 14 13 12 11 2 1 14 13 12 11 4 10 6 9 1 2 8 5 16 17 Tc Tc Tc Tc H H H H Tc Tc H H H H Cl Cl Cl Cl Tc Tc Cl Cl O O 1.421 0.00 98 A 22.18 22.18 16.12 16.09 -5.00 -5.00 4.37 4.37 4.03 4.02 3.55 3.54 2.51 2.51 -1.53 -1.52 -1.38 -1.38 1.34 1.34 1.08 -1.08 1.08 -1.08 1.02 1.02 1 1 1 1 2 2 2 2 2 2 2 2 1 1 3 3 3 3 3 3 2 2 2 2 3 3 S S S S P:x P:x P:x P:x S S S S P:x P:x S S S S P:x P:x P:z P:z P:z P:z S S -6.493 -6.493 -6.493 -6.493 9.585 9.585 -1.119 -1.119 2.471 2.471 2.471 2.471 -9.089 -9.089 5.298 5.298 5.298 5.298 5.919 5.919 -1.119 9.585 -1.119 9.585 41.409 41.409 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 0.00 0.00 11 12 13 14 16 17 2 1 11 12 13 14 16 17 5 8 3 7 5 8 1 17 2 16 12 11 H H H H O O Tc Tc H H H H O O Cl Cl Cl Cl Cl Cl Tc O Tc O H H 1.533 0.00 99 A 23.02 22.96 20.00 19.95 -5.19 -5.18 3.67 3.66 2.92 2.91 2.83 2.82 -1.56 -1.56 -1.34 -1.33 1.01 1.00 1 1 1 1 2 2 2 2 2 2 1 1 3 3 2 2 2 2 S S S S P:x P:x S S S S P:x P:x S S P:z P:z P:y P:y -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 2.471 2.471 -9.089 -9.089 5.298 5.298 9.585 9.585 -1.119 -1.119 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 11 12 13 14 17 16 11 12 13 14 17 16 7 3 17 16 2 1 H H H H O O H H H H O O Cl Cl O O Tc Tc 1.639 0.00 100 A 26.79 26.77 13.75 13.70 11.96 11.95 5.82 5.78 -2.94 -2.94 -2.86 -2.85 -2.45 -2.44 -1.92 -1.92 -1.19 -1.19 1.16 1.16 -1.06 -1.06 -1.00 3 3 1 1 2 2 1 1 3 3 3 3 2 2 2 2 2 2 3 3 3 3 2 S S S S S S S S S S S S D:xz D:xz D:z2 D:z2 P:y P:y S S S S S 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 -6.493 5.298 5.298 5.298 5.298 3.846 3.846 3.846 3.846 9.585 9.585 41.409 41.409 5.298 5.298 2.471 0.00 0.00 1.00 1.00 2.00 2.00 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 2 1 14 13 1 2 12 11 4 10 6 9 2 1 1 2 17 16 14 13 5 8 11 Tc Tc H H Tc Tc H H Cl Cl Cl Cl Tc Tc Tc Tc O O H H Cl Cl H -19.341 1.00 44 A 15.03 14.93 14.07 14.00 10.05 9.99 9.29 9.25 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 8 7 3 6 9 4 10 Cl Cl Cl Cl Cl Cl Cl Cl -19.321 1.00 45 A 15.17 15.10 13.92 13.83 9.92 9.88 9.30 9.23 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 8 5 3 7 9 6 10 4 Cl Cl Cl Cl Cl Cl Cl Cl -19.030 1.00 46 A 27.65 27.04 21.27 20.80 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 5 8 7 3 Cl Cl Cl Cl -19.023 1.00 47 A 24.87 24.34 24.17 23.61 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 3 7 8 5 Cl Cl Cl Cl -18.970 1.00 48 A 15.42 14.73 14.67 14.53 10.23 9.95 9.88 9.77 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 6 10 9 4 7 3 5 8 Cl Cl Cl Cl Cl Cl Cl Cl -18.961 1.00 49 A 34.54 34.33 10.07 9.78 4.82 4.62 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 9 6 3 7 8 5 Cl Cl Cl Cl Cl Cl -18.941 1.00 50 A 40.54 37.74 4.87 4.08 4.06 3.79 1.74 1.64 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 10 4 9 3 7 6 5 8 Cl Cl Cl Cl Cl Cl Cl Cl -18.939 1.00 51 A 26.42 24.04 23.54 23.30 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 4 6 9 10 Cl Cl Cl Cl -14.045 1.00 52 A 25.28 19.82 7.25 7.06 7.04 5.72 5.53 5.52 4.51 3.50 1.29 1.29 1.02 1.01 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:x P:x P:z S S P:z S S P:y P:y S S S S -9.089 -9.089 -9.089 -6.493 -6.493 -9.089 -6.493 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2 2 1 O O Tc Tc Tc Tc O O O O O O Tc Tc Tc Tc -11.210 1.00 55 A 20.37 20.36 9.84 9.82 4.95 4.94 3.41 3.41 2.26 1.58 1.58 1.54 1.54 1.15 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z S S P:y S S S S D:yz D:yz -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -9.089 -6.493 -6.493 -6.493 -6.493 -6.613 -6.613 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 16 17 16 17 17 16 16 17 15 12 11 13 14 1 2 O O O O O O O O O H H H H Tc Tc -10.831 1.00 56 A 22.45 22.41 14.74 6.15 6.14 3.87 3.86 1.66 1.66 1.55 1.54 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x S S S S S S P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.493 -6.493 -6.493 -6.493 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.33 1.33 17 16 15 16 17 17 16 14 13 11 12 17 16 O O O O O O O H H H H O O -10.316 1.00 57 A 60.14 8.97 8.96 3.54 3.53 2.68 2.67 1.18 1.17 1 1 1 1 1 1 1 2 2 P:y D:yz D:yz P:z P:z D:xy D:xy P:z P:z -9.089 -6.613 -6.613 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4.56 3.12 2.96 2.03 1.95 1.94 1.84 1.69 1.63 1.11 1.05 1.01 2 2 1 2 1 2 1 1 2 2 2 2 1 1 2 2 2 2 1 1 2 P:y P:y D:x2-y2 P:y D:xy P:y D:x2-y2 D:xy P:x P:x P:x P:x D:yz D:yz P:z P:z P:x P:x D:xz D:xz P:z -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 3 10 2 7 2 4 1 1 8 5 9 6 2 1 9 6 10 4 2 1 3 Cl Cl Tc Cl Tc Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl -8.877 1.00 64 A 11.16 11.14 8.41 6.30 6.29 3.80 3.80 3.29 3.29 3.12 3.11 2.73 2.73 1.77 1.77 1.63 1.62 1.61 1.60 1.50 1.49 1.44 1.44 1.32 1.09 1.08 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 2 1 1 1 P:z P:z P:z P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z P:z P:z D:xz D:xz P:y P:y P:x P:x P:x P:x P:x D:z2 D:z2 -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -9.089 -9.089 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Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.298 1.00 66 A 7.87 7.69 7.69 7.51 6.47 6.33 5.63 5.50 5.31 5.20 4.36 4.25 2.05 2.01 1.73 1.68 1.51 1.48 1.40 1.36 1.30 1.27 1.13 1.10 1.08 1.06 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 1 1 P:y P:y P:y P:y P:x P:x P:x P:x D:x2-y2 D:x2-y2 D:xy D:xy P:z P:z P:z P:z P:x P:x D:yz D:yz P:y P:y P:y P:y D:xz D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -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 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 8 5 9 6 3 7 10 4 2 1 2 1 10 4 3 7 8 5 2 1 3 7 10 4 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc -7.973 1.00 67 A 9.64 9.62 9.44 9.42 6.05 6.04 5.68 5.67 5.31 5.30 2.86 2.85 2.82 2.82 2.25 2.25 1.22 1.22 1.22 1.22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 1 P:y P:y P:y P:y P:x P:x P:y P:y P:y P:y P:z P:z P:x P:x D:z2 D:z2 P:x D:xz P:x D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -1.119 -6.613 -1.119 -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 1.00 1.00 0.00 1.00 0.00 1.00 10 4 3 7 6 9 5 8 9 6 8 5 5 8 1 2 2 2 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Tc Tc -7.951 1.00 68 A 10.13 10.12 9.88 9.87 6.22 6.20 5.81 5.80 5.07 5.05 4.29 4.27 1.59 1.59 1.39 1.39 1.23 1.23 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:x P:x P:x P:x P:z P:z P:x P:x 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 -1.119 -1.119 -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 0.00 0.00 1.67 1.67 10 4 3 7 5 8 6 9 6 9 5 8 8 5 1 2 9 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -7.823 1.00 69 A 9.03 8.99 8.13 8.09 6.32 6.27 5.51 5.47 4.17 4.15 3.14 3.12 2.40 2.39 2.17 2.15 1.78 1.77 1.44 1.44 1.34 1.33 1.10 1.10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:z P:z P:y P:y D:yz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 0.00 0.00 1.00 1.00 6 9 5 8 4 10 7 3 4 10 7 3 7 3 4 10 17 16 6 9 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Tc Tc Tc Tc -7.815 1.00 70 A 8.89 8.83 8.65 8.58 5.36 5.33 5.22 5.20 3.87 3.84 3.53 3.52 2.16 2.15 1.98 1.97 1.94 1.94 1.61 1.60 1.54 1.53 1.36 1.36 1.18 1.17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 P:x P:x P:x P:x P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:z P:z P:z P:z P:y P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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2.82 2.29 2.29 2.29 2.28 1.97 1.97 1.82 1.82 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x P:x P:x P:x P:x 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 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 5 8 10 4 3 7 6 9 7 3 16 17 9 6 10 4 8 5 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Cl Cl Cl Cl Tc Tc -7.213 1.00 73 A 12.77 12.76 11.59 11.56 7.55 7.55 5.29 5.29 2.75 2.73 2.20 2.19 2.13 2.12 1.84 1.84 2 2 2 2 1 1 2 2 2 2 1 1 2 2 1 1 P:z P:z P:z P:z D:yz D:yz P:x P:x P:z P:z D:xy D:xy P:x P:x P:y P:y -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -9.089 -9.089 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.33 1.33 10 4 7 3 2 1 4 10 9 6 1 2 7 3 17 16 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl O O -6.992 1.00 74 A 14.72 14.67 8.11 8.06 6.78 6.78 5.37 5.36 3.50 3.49 2.68 2.68 2.65 2.65 2.24 2.24 1.49 1.48 1.44 1.43 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x P:z P:z P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 -1.119 -1.119 -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 1.33 1.67 1.67 0.00 0.00 1.67 1.67 1.67 1.67 5 8 3 7 10 4 9 6 3 7 16 17 6 9 2 1 4 10 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl Tc Tc Cl Cl Cl Cl -6.884 1.00 75 A 19.92 19.90 7.70 7.67 6.67 5.44 5.38 4.44 4.41 4.19 4.19 2.02 2.01 1.99 2 2 2 2 1 2 2 2 2 2 2 1 2 2 P:z P:z P:z P:z P:x P:z P:z P:x P:x P:x P:x P:z 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 -9.089 -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 1.33 1.67 1.67 8 5 6 9 15 3 7 3 7 5 8 15 6 9 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl -6.821 1.00 76 A 16.79 16.68 8.79 7.60 7.53 7.41 7.37 4.57 4.52 3.24 3.22 1.64 1.63 1.09 1.09 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:y P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:y P:y -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 7 3 15 10 4 6 9 7 3 10 4 6 9 6 9 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.739 1.00 77 A 16.59 16.39 11.42 11.35 5.64 5.54 3.97 3.91 3.64 3.58 3.17 3.14 2.36 2.32 1.74 1.74 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:x P:x P:z P:z P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 10 5 8 6 9 4 10 7 3 6 9 7 3 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.735 1.00 78 A 15.01 14.80 13.46 13.37 8.25 8.20 6.24 6.14 2.83 2.76 1.76 1.73 1.27 2 2 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:x P:x P:z P:z P:z P:z P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 9 6 10 4 9 6 3 7 8 5 10 4 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -6.705 1.00 79 A 11.63 11.61 11.12 11.10 5.70 5.70 5.20 5.18 4.59 4.57 3.88 3.82 2.66 2.61 1.90 1.88 1.55 1.52 1.29 1.27 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:z P:z P:x P:x P:y P:y P:y P:y 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 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 4 3 7 5 8 3 7 9 6 5 8 6 9 10 4 6 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.698 1.00 80 A 15.71 15.64 13.62 13.56 4.76 4.75 2.63 2.58 2.58 2.53 2.53 2.51 2.23 2.20 1.97 1.95 1.92 1.90 1.27 1.27 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:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -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 5 8 6 9 8 5 10 3 4 6 9 7 4 10 7 3 9 6 7 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.679 1.00 81 A 11.64 11.64 11.57 11.56 4.75 4.71 4.71 4.67 3.52 3.49 3.36 3.33 3.03 3.01 2.32 2.30 2.24 2.21 2.21 2.21 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:y P:y P:y P:y P:y P:y P:z P:z P:y P:y P:x P:x P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -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 7 10 3 4 7 10 3 6 9 7 3 5 8 5 8 4 10 6 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.673 1.00 82 A 14.17 14.00 13.79 13.64 6.60 6.59 6.55 6.53 3.60 3.58 3.37 3.37 1.28 1.27 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:x P:x P:z P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 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 5 9 6 3 10 7 4 3 7 4 10 10 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.169 1.00 83 A 11.86 11.85 9.64 9.63 9.23 9.21 7.51 7.50 2.72 2.71 2.05 2.05 1.98 1.97 1.97 1.96 1.78 1.78 1.20 1.20 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: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 P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 9 5 8 4 10 7 3 4 10 7 3 4 10 7 3 6 9 5 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.133 1.00 84 A 11.80 11.77 9.76 9.74 9.19 9.17 7.54 7.52 2.74 2.73 2.08 2.07 1.99 1.99 1.95 1.95 1.75 1.74 1.22 1.22 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: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 P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 6 8 5 10 4 3 7 10 4 3 7 4 10 7 3 9 6 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.889 1.00 85 A 18.01 18.01 9.93 9.93 5.91 5.91 5.43 5.42 3.95 3.94 3.22 3.22 1.28 1.26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:z2 D:z2 D:xz D:xz D:x2-y2 D:x2-y2 P:z P:z P:x P:x P:z P:z P:z P:z -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 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 2 2 1 1 2 5 8 6 9 6 9 10 4 Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -4.868 1.00 86 A 26.41 26.41 7.85 7.85 5.61 5.60 2.98 2.98 1.71 1.71 1 1 1 1 2 2 2 2 2 2 D:yz D:yz D:xy D:xy P:z P:z P:z P:z P:x P:x -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 2 4 10 7 3 7 3 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl -4.205 0.00 87 A 15.90 14.73 14.64 13.55 4.33 3.95 3.36 3.09 3.09 2.84 2.72 2.50 2.33 2.15 2.14 1.98 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:xy D:x2-y2 D:xy D:yz D:yz D:xz D:xz P:y P:y P:y P:y P:x P:x P:x P:x -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 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 2 2 1 1 2 1 2 1 9 6 8 5 10 3 4 7 Tc Tc Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -4.203 0.00 88 A 16.23 14.91 14.06 12.94 4.48 4.14 3.52 3.23 3.08 2.83 2.72 2.50 2.32 2.14 2.09 1.92 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:yz D:xz D:xz P:y P:y P:y P:y P:x P:x P:x P:x -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 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 2 1 2 1 2 1 2 6 9 5 8 4 10 7 3 Tc Tc Tc Tc Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -3.423 0.00 89 A 18.47 18.42 17.06 10.34 10.30 6.32 6.32 4.91 1.75 1.75 1.67 1.67 -1.33 1 1 1 1 1 1 1 1 2 2 2 2 2 D:z2 D:z2 P:x D:xz D:xz D:x2-y2 D:x2-y2 P:z P:x P:x P:z P:z P:x -6.613 -6.613 -9.089 -6.613 -6.613 -6.613 -6.613 -9.089 -8.622 -8.622 -8.622 -8.622 9.585 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.67 1.67 1.67 1.67 0.00 1 2 15 2 1 2 1 15 9 6 8 5 15 Tc Tc O Tc Tc Tc Tc O Cl Cl Cl Cl O -3.388 0.00 90 A 27.43 27.43 21.93 7.75 7.75 -1.74 1.46 1.46 1 1 1 1 1 2 2 2 D:yz D:yz P:y D:xy D:xy P:y P:z P:z -6.613 -6.613 -9.089 -6.613 -6.613 9.585 -8.622 -8.622 1.00 1.00 1.33 1.00 1.00 0.00 1.67 1.67 1 2 15 1 2 15 4 10 Tc Tc O Tc Tc O Cl Cl -2.349 0.00 91 A 14.75 12.24 7.84 6.67 6.30 6.23 4.60 4.46 4.36 4.29 4.26 3.60 2.89 2.38 2.31 2.25 2.19 1.67 1.21 1.16 1 1 1 1 2 1 2 2 1 1 2 2 2 2 1 2 2 2 2 2 D:xy D:x2-y2 D:xy D:xz P:x D:x2-y2 P:y P:y D:xz D:yz P:x P:x P:z P:x D:yz P:y P:y P:z P:y P:y -6.613 -6.613 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 2 2 1 2 8 1 10 3 1 2 9 5 9 6 1 4 7 6 8 9 Tc Tc Tc Tc Cl Tc Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl -2.349 0.00 92 A 15.27 13.72 8.33 7.79 5.60 5.42 5.42 4.35 3.89 3.87 3.28 3.17 2.72 2.42 2.33 2.01 1.54 1.20 1.19 1.06 1.03 1 1 1 1 2 2 2 1 2 1 2 2 2 2 1 2 1 2 2 2 2 D:xy D:x2-y2 D:xy D:x2-y2 P:y P:x P:y D:yz P:x D:xz P:y P:y P:x P:z D:yz P:x D:xz P:z P:x P:y P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -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 1.00 1.00 1.67 1.67 1.67 1.00 1.67 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 2 2 4 5 7 1 6 1 10 3 8 6 2 9 2 9 4 5 6 Tc Tc Tc Tc Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl -2.316 0.00 93 A 14.92 14.90 14.78 14.78 3.07 3.06 3.03 2.59 2.58 2.55 2.55 2.43 2.42 1 1 1 1 1 1 1 2 2 1 1 2 2 D:z2 D:z2 D:xz D:xz D:x2-y2 S D:x2-y2 P:y P:y P:z P:z P:y P:y -6.613 -6.613 -6.613 -6.613 -6.613 -24.020 -6.613 -8.622 -8.622 -9.089 -9.089 -8.622 -8.622 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.67 1.67 1.33 1.33 1.67 1.67 2 1 1 2 1 15 2 4 10 16 17 7 3 Tc Tc Tc Tc Tc O Tc Cl Cl O O Cl Cl -0.627 0.00 94 A 12.80 12.80 11.61 10.25 10.25 3.30 2.21 2.21 2.20 2.20 1.85 1.85 1.34 1.33 1.32 1.32 1.20 1.20 1.11 1.11 1.10 1.10 1.04 1.03 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:z D:z2 D:z2 P:x S S S S P:x P:x P:y P:y P:y P:y P:z P:z S S S S S S -6.613 -6.613 -9.089 -6.613 -6.613 -9.089 -6.493 -6.493 -6.493 -6.493 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 2.471 2.471 2.471 2.471 -5.052 -5.052 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 0.00 0.00 2.00 2.00 1 2 15 2 1 15 14 13 11 12 5 8 4 10 3 7 9 6 11 12 14 13 2 1 Tc Tc O Tc Tc O H H H H Cl Cl Cl Cl Cl Cl Cl Cl H H H H Tc Tc -0.520 0.00 95 A 22.29 22.29 8.41 8.41 6.51 6.51 6.38 6.37 5.20 5.20 5.06 5.06 -1.69 -1.69 -1.54 -1.54 -1.44 -1.44 -1.42 -1.42 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 2 1 1 2 14 13 12 11 14 13 12 11 3 7 5 8 6 9 10 4 Tc Tc Tc Tc H H H H H H H H Cl Cl Cl Cl Cl Cl Cl Cl -0.204 0.00 96 A 14.66 14.65 13.70 13.70 6.50 6.49 6.42 6.42 5.19 5.19 5.06 5.06 -2.72 -2.72 1.37 1.37 -1.29 -1.29 1.22 1.22 -1.16 -1.16 -1.11 -1.11 -1.11 -1.11 -1.00 -1.00 3 3 2 2 1 1 1 1 2 2 2 2 2 2 1 1 3 3 1 1 3 3 3 3 3 3 2 2 S S S S S S S S S S S S P:z P:z D:xz D:xz S S D:z2 D:z2 S S S S S S P:x P:x 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 -6.613 -6.613 5.298 5.298 -6.613 -6.613 5.298 5.298 5.298 5.298 5.298 5.298 -1.119 -1.119 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 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 12 11 14 13 12 11 14 13 1 2 1 2 5 8 2 1 7 3 10 4 6 9 2 1 Tc Tc Tc Tc H H H H H H H H Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc 0.977 0.00 97 A 21.82 21.82 12.78 12.78 10.77 10.76 8.98 8.97 -4.47 -4.46 3.92 3.92 3.30 3.29 -2.69 -2.69 -2.39 -2.39 -1.68 -1.68 -1.20 -1.19 -1.18 -1.18 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 3 2 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 P:z 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 9.585 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 1 2 1 2 14 13 12 11 2 1 14 13 12 11 4 10 6 9 1 2 8 5 16 17 Tc Tc Tc Tc H H H H Tc Tc H H H H Cl Cl Cl Cl Tc Tc Cl Cl O O 1.427 0.00 98 A 21.97 21.97 16.69 16.66 -4.98 -4.97 4.12 4.11 3.98 3.97 3.57 3.56 2.52 2.52 -1.54 -1.53 -1.33 -1.32 1.32 1.32 -1.11 -1.10 1.04 1.04 1 1 1 1 2 2 2 2 2 2 2 2 1 1 3 3 3 3 3 3 2 2 2 2 S S S S P:x P:x P:x P:x S S S S P:x P:x S S S S P:x P:x P:z P:z P:z P:z -6.493 -6.493 -6.493 -6.493 9.585 9.585 -1.119 -1.119 2.471 2.471 2.471 2.471 -9.089 -9.089 5.298 5.298 5.298 5.298 5.919 5.919 9.585 9.585 -1.119 -1.119 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 12 11 13 14 16 17 2 1 11 12 13 14 16 17 5 8 3 7 5 8 17 16 1 2 H H H H O O Tc Tc H H H H O O Cl Cl Cl Cl Cl Cl O O Tc Tc 1.536 0.00 99 A 23.09 23.03 20.07 20.03 -5.19 -5.18 3.65 3.64 2.89 2.88 2.84 2.83 -1.52 -1.52 -1.34 -1.33 1 1 1 1 2 2 2 2 2 2 1 1 3 3 2 2 S S S S P:x P:x S S S S P:x P:x S S P:z P:z -6.493 -6.493 -6.493 -6.493 9.585 9.585 2.471 2.471 2.471 2.471 -9.089 -9.089 5.298 5.298 9.585 9.585 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 11 12 13 14 17 16 11 12 13 14 17 16 7 3 17 16 H H H H O O H H H H O O Cl Cl O O 1.671 0.00 100 A 27.11 27.08 13.15 13.12 11.63 11.62 6.04 6.00 -2.86 -2.86 -2.86 -2.85 -2.56 -2.56 -1.98 -1.98 -1.18 -1.18 1.13 1.12 1.10 -1.03 -1.02 3 3 1 1 2 2 1 1 3 3 3 3 2 2 2 2 2 2 3 3 1 2 2 S S S S S S S S S S S S D:xz D:xz D:z2 D:z2 P:y P:y S S P:z S S 0.762 0.762 -6.493 -6.493 -5.052 -5.052 -6.493 -6.493 5.298 5.298 5.298 5.298 3.846 3.846 3.846 3.846 9.585 9.585 41.409 41.409 -9.089 2.471 2.471 0.00 0.00 1.00 1.00 2.00 2.00 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 1.33 0.00 0.00 2 1 14 13 1 2 12 11 4 10 6 9 2 1 1 2 17 16 14 13 15 11 12 Tc Tc H H Tc Tc H H Cl Cl Cl Cl Tc Tc Tc Tc O O H H O H H