AMS 2021.101 r94406 2021-05-14 2025-10-17T06:01:12.000 GEOMETRY OPTIMIZATION DFT B3LYP == Not Default == 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4108,.2454,-1.7457;.4108,-.2454,1.7457;1.4409,1.9473,1.9535;-.9818,.5865,-4.1723;;2.5847,-1.2102,1.2405;.9818,-.5865,4.1723;-1.701,.6823,2.515;-2.5847,1.2102,-1.2405;1.701,-.6823,-2.515;-1.4409,-1.9473,-1.9535;.5572,2.4752,-1.802;-.5572,-2.4752,1.802;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1047.74290039 2516.67918295 Water DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc -0.4204191319125362 0.2511480370162151 -1.78670253750985 adf.R=1.967 Tc 0.4204191319125361 -0.2511480370162156 1.786702537509852 adf.R=1.967 Cl 1.421286679437918 1.895476242217123 1.96464401096782 adf.R=2.05 Cl -0.9621659381454687 0.5747742391023472 -4.089024957950039 adf.R=2.05 O -2.138149745417359e-16 1.909343450730719e-16 1.340165390231275e-17 adf.R=1.72 Cl 2.539257029064222 -1.190637698950446 1.267780623757468 adf.R=2.05 Cl 0.9621659381454687 -0.5747742391023469 4.089024957950042 adf.R=2.05 Cl -1.649520759792021 0.6591311605269518 2.513431812487951 adf.R=2.05 Cl -2.539257029064222 1.190637698950447 -1.267780623757468 adf.R=2.05 Cl 1.649520759792021 -0.6591311605269526 -2.513431812487947 adf.R=2.05 Cl -1.42128667943792 -1.895476242217123 -1.964644010967818 adf.R=2.05 Cl 0.5315504101657286 2.426982780640626 -1.816568425277586 adf.R=2.05 Cl -0.5315504101657271 -2.426982780640624 1.816568425277586 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End XC Hybrid B3LYP End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM -4 SCF CONVERGED 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4108,.2454,-1.7457;.4108,-.2454,1.7457;1.4409,1.9473,1.9535;-.9818,.5865,-4.1723;;2.5847,-1.2102,1.2405;.9818,-.5865,4.1723;-1.701,.6823,2.515;-2.5847,1.2102,-1.2405;1.701,-.6823,-2.515;-1.4409,-1.9473,-1.9535;.5572,2.4752,-1.802;-.5572,-2.4752,1.802;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 1210.36764300 38.97843600 1264.86521792 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.70154252 1.70154276 -0.57572735 -0.68671002 -1.42382659 -0.57578481 -0.68671015 -0.57573963 -0.57578510 -0.57573991 -0.57572766 -0.57566718 -0.57566688 1.45493076 1.45493089 -0.57115910 -0.74055309 -0.85934288 -0.57119916 -0.74055326 -0.57120041 -0.57119950 -0.57120075 -0.57115948 -0.57114719 -0.57114682 1.51379289 1.51379304 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56.797055 58.457525 58.457684 59.223056 59.223475 59.964162 60.630472 60.630697 60.736395 61.395882 63.849602 65.834145 67.195490 68.015952 68.689610 72.153193 72.580174 72.580882 72.935292 75.833225 76.765527 76.766203 78.612141 79.657168 79.755211 81.658980 104.481604 108.691660 139.631692 139.645007 142.488628 143.670194 143.673940 145.057805 145.073890 155.346486 184.672968 420.356719 420.357237 424.664853 425.000837 426.054992 429.544179 429.544699 429.720509 433.888167 435.402795 471.512378 471.748673 471.749184 472.924890 472.925113 473.945191 473.945714 474.203278 475.542611 477.569130 477.685796 477.686256 478.987108 478.994928 478.995390 482.883726 482.884121 483.037441 485.133265 485.133568 485.276900 485.662506 486.171500 487.436312 487.436935 491.120237 492.809940 493.138291 496.889825 498.306753 951.925600 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -3.15442445 -85.836302 -4 GEOMETRY CONVERGED 0.00000000211215 0.00004671490175 0.00002944081155 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.4093 1.4093 -0.5931 -0.6677 -0.7393 -0.5930 -0.6677 -0.5929 -0.5930 -0.5929 -0.5931 -0.5929 -0.5929 2.1355 2.1355 4.0019 3.9892 1.9618 4.0018 3.9892 4.0018 4.0018 4.0018 4.0019 4.0018 4.0018 6.2673 6.2673 11.5665 11.6608 4.7072 11.5664 11.6608 11.5663 11.5664 11.5663 11.5665 11.5663 11.5663 5.1879 5.1879 0.0248 0.0177 0.0704 0.0248 0.0177 0.0248 0.0248 0.0248 0.0248 0.0248 0.0248 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 -20.743 2.00 50 A 11.56 11.56 11.55 11.55 11.51 11.51 11.51 11.51 2.86 2.86 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 8 7 9 12 11 3 10 6 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.706 2.00 51 A 11.33 11.33 11.32 11.32 11.28 11.28 11.28 11.28 4.03 4.03 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 5 9 7 11 12 10 3 4 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.383 2.00 52 A 12.28 12.28 12.27 12.27 12.27 12.27 12.18 12.18 2 2 2 2 2 2 2 2 S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 3 10 5 8 12 11 7 9 Cl Cl Cl Cl Cl Cl Cl Cl -20.362 2.00 53 A 25.05 25.05 24.83 24.83 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 5 8 7 9 Cl Cl Cl Cl -20.362 2.00 54 A 24.96 24.96 24.93 24.93 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 3 10 12 11 Cl Cl Cl Cl -20.334 2.00 55 A 12.43 12.43 12.36 12.36 12.34 12.34 12.20 12.20 2 2 2 2 2 2 2 2 S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 7 11 12 10 3 8 5 Cl Cl Cl Cl Cl Cl Cl Cl -20.306 2.00 56 A 25.07 25.07 24.98 24.98 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 9 7 8 5 Cl Cl Cl Cl -20.306 2.00 57 A 25.03 25.03 25.02 25.02 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 11 12 10 3 Cl Cl Cl Cl -20.042 2.00 58 A 45.13 45.12 2 2 S S -22.639 -22.639 2.00 2.00 4 6 Cl Cl -20.027 2.00 59 A 46.54 46.54 2 2 S S -22.639 -22.639 2.00 2.00 6 4 Cl Cl -13.116 2.00 60 A 63.52 9.32 9.32 3.52 1.91 1.91 1.67 1.67 -1.50 -1.49 1.25 1.25 1.25 1 1 1 1 2 2 1 1 2 2 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2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:y P:y P:x P:x D:z2 D:z2 S S P:x P:x P:y P:y P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -5.571 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 12 5 8 3 10 9 7 2 1 2 1 3 10 8 5 11 12 7 9 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.679 2.00 64 A 8.21 8.21 7.99 7.99 7.85 7.85 7.50 7.50 2.43 2.43 2.12 2.12 1.74 1.74 1.73 1.73 1.57 1.57 1.54 1.54 1.45 1.45 1.39 1.39 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 P:y P:y P:y P:y P:x P:x P:x P:x D:z2 D:z2 S S P:z P:z P:x P:x P:x P:x P:y P:y P:y P:y S S -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -5.571 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 1.047 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 11 12 10 3 8 5 9 7 1 2 1 2 4 6 10 3 11 12 8 5 9 7 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.629 2.00 65 A 8.76 8.76 7.02 7.02 6.68 6.68 6.36 6.35 6.33 6.33 5.78 5.78 1.46 1.46 1.26 1.26 1.20 1.20 1.11 1.11 1.01 1.01 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 2 1 2 1 12 11 5 8 3 10 7 9 3 10 5 8 12 11 7 9 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -9.581 2.00 66 A 8.68 8.68 6.96 6.96 6.73 6.73 6.38 6.38 6.35 6.35 5.76 5.76 1.48 1.48 1.27 1.26 1.19 1.19 1.10 1.10 1.00 1.00 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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1 9 7 5 8 12 11 10 3 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.967 2.00 68 A 7.46 7.46 7.45 7.45 7.02 7.02 7.00 7.00 6.99 6.99 5.63 5.63 1.52 1.52 1.52 1.52 1.37 1.37 1.36 1.36 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 P:y P:y P:y P:y D:x2-y2 D:x2-y2 P:x P:x P:x P:x D:xy D:xy P:x P:x P:x P:x P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 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 1.67 1.67 1.67 1.67 1.67 1.67 9 7 8 5 1 2 10 3 11 12 1 2 9 7 8 5 11 12 10 3 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.797 2.00 69 A 26.67 26.67 3.56 3.56 3.20 3.20 3.15 3.15 3.10 3.10 3.06 3.06 1.94 1.94 1.49 1.49 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -0.616 -9.437 -9.437 1.67 1.67 1.00 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1 1 2 2 2 2 2 2 P:y P:y P:y P:y D:yz D:yz P:y P:y P:z P:z P:x P:x P:z P:z D:xz D:xz P:y P:y P:y P:y P:x P:x -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 3 10 6 4 2 1 12 11 12 11 6 4 3 10 2 1 7 9 5 8 12 11 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.654 2.00 72 A 13.22 13.21 9.40 9.40 4.62 4.61 4.28 4.28 4.00 4.00 3.54 3.54 2.23 2.23 1.53 1.53 1.08 1.05 1.05 2 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:z 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:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -0.616 -0.616 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 0.00 9 7 8 5 8 5 4 6 11 12 10 3 4 6 9 7 13 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc -8.653 2.00 73 A 13.07 13.07 10.71 10.71 4.63 4.63 4.05 4.05 3.79 3.79 2.35 2.35 2.07 2.07 2.02 2.02 1.16 1.14 1.14 1.05 1.05 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:y P:y P:y D:yz D:yz -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -0.616 -0.616 -6.622 -6.622 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 0.00 0.00 1.00 1.00 10 3 11 12 4 6 9 7 8 5 4 6 11 12 11 12 13 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Tc Tc Tc -8.312 2.00 74 A 26.53 26.53 5.96 3.63 3.63 3.33 3.33 3.26 3.26 3.00 3.00 1.47 1.47 1.30 1.30 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x D:z2 D:z2 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 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 1.00 1.00 4 6 13 7 9 3 10 12 11 5 8 4 6 1 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.081 2.00 75 A 11.62 11.62 10.14 10.14 3.85 3.85 3.47 3.47 3.32 3.32 3.19 3.19 2.87 2.87 2.16 2.16 1.61 1.61 1.47 1.47 1.20 1.20 1.19 1.19 2 2 2 2 2 2 1 1 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:x P:x D:xz D:xz P:y P:y P:z P:z P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 9 5 8 7 9 2 1 8 5 5 8 6 4 11 12 10 3 12 11 3 10 9 7 Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.081 2.00 76 A 9.17 9.17 6.85 6.85 6.66 6.66 5.28 5.28 4.52 4.52 4.08 4.08 3.03 3.03 2.22 2.22 1.88 1.88 1.64 1.64 1.17 1.17 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:y P:y P:x P:x D:yz D:yz P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 11 10 3 12 11 3 10 3 10 2 1 4 6 7 9 5 8 8 5 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.685 2.00 77 A 14.09 14.09 8.54 8.54 8.37 7.20 7.20 4.39 4.39 2.73 2.73 2.28 2.28 1.52 1.52 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 7 8 5 13 4 6 8 5 11 12 10 3 8 5 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.685 2.00 78 A 11.17 11.17 11.10 11.10 8.85 7.63 7.63 3.32 3.32 2.83 2.83 2.55 2.55 2.48 2.48 1.08 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 10 3 11 12 13 4 6 11 12 9 7 8 5 10 3 13 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -7.580 2.00 79 A 12.01 12.01 8.64 8.64 8.06 8.06 7.97 7.97 7.82 7.82 1.20 1.20 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 6 4 8 5 11 12 10 3 9 7 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.515 2.00 80 A 11.95 11.95 11.69 11.69 11.56 11.56 10.86 10.86 1.14 1.14 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 8 12 11 3 10 7 9 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.321 2.00 81 A 15.71 15.71 15.32 15.32 7.56 7.56 6.34 6.34 1.57 1.57 1.37 1.37 1.27 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:x P:x P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 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 9 12 11 3 10 7 9 5 8 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.321 2.00 82 A 15.05 15.05 14.41 14.41 7.68 7.68 5.69 5.69 2.10 2.10 1.53 1.53 1.28 1.28 1.17 1.17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 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 10 12 11 5 8 7 9 7 9 12 11 3 10 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.235 2.00 83 A 17.08 17.08 16.87 16.87 6.10 6.10 5.48 5.48 1.98 1.98 1.86 1.86 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 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 7 11 12 10 3 9 7 8 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.234 2.00 84 A 16.24 16.24 15.91 15.91 6.07 6.07 5.06 5.06 1.67 1.67 1.60 1.60 1.46 1.46 1.06 1.06 1.05 1.05 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 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 3 11 12 8 5 9 7 10 3 11 12 11 12 10 3 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.033 2.00 85 A 12.60 12.60 11.42 11.42 11.35 11.35 11.32 11.32 1.24 1.24 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 5 11 12 9 7 10 3 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.008 2.00 86 A 12.29 12.29 8.38 8.38 8.38 8.38 8.23 8.23 7.07 7.07 2.91 -1.13 1.09 1.09 2 2 2 2 2 2 2 2 2 2 1 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 1.67 4 6 8 5 11 12 10 3 9 7 13 13 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl Cl -6.859 2.00 87 A 10.53 10.53 10.52 10.52 9.89 9.89 9.88 9.88 2.15 2.15 2.15 2.15 1.93 1.93 1.93 1.93 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 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 9 5 8 3 10 12 11 7 9 5 8 12 11 3 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.841 2.00 88 A 22.37 22.37 8.75 8.75 7.72 7.72 6.05 6.05 2.25 2.25 2.24 2.24 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:z P:z P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 5 8 6 4 7 9 6 4 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.841 2.00 89 A 24.03 24.03 8.32 8.32 7.57 7.57 7.14 7.14 1.59 1.59 1.02 1.02 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:z P:z P:z P:y P:y P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 4 6 4 12 11 3 10 3 10 12 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.788 2.00 90 A 10.56 10.56 10.55 10.55 9.93 9.93 9.93 9.93 2.16 2.16 2.15 2.15 1.94 1.94 1.93 1.93 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 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 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 7 8 5 11 12 10 3 9 7 8 5 10 3 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.691 2.00 91 A 23.84 23.84 7.68 7.68 7.62 7.62 5.11 5.11 2.36 2.36 2.12 2.12 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:y P:y P:z P:z P:z P:z P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 8 5 4 6 9 7 4 6 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.690 2.00 92 A 25.58 25.58 8.25 8.25 6.50 6.50 6.16 6.16 1.55 1.55 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:z P:z P:z P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 6 4 12 11 10 3 10 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.262 2.00 93 A 25.90 25.90 6.25 6.25 5.52 5.52 4.99 4.99 1.49 1.49 1.43 1.43 1.04 1.04 1 1 2 2 1 1 2 2 2 2 1 1 2 2 D:xz D:xz P:z P:z D:z2 D:z2 P:z P:z P:x P:x D:x2-y2 D:x2-y2 P:x P:x -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.00 1.00 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 8 5 2 1 7 9 4 6 2 1 7 9 Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl -5.261 2.00 94 A 29.62 29.62 5.71 5.71 5.50 5.50 1.55 1.55 1.41 1.41 1.07 1.07 1 1 2 2 2 2 2 2 1 1 1 1 D:yz D:yz P:z P:z P:z P:z P:y P:y D:xy D:xy D:z2 D:z2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -6.622 -6.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.00 1.00 2 1 11 12 3 10 6 4 2 1 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -5.030 2.00 95 A 18.32 18.32 14.73 14.73 2.98 2.98 2.98 2.98 2.80 2.80 2.80 2.80 2.22 2.22 1 1 1 1 2 2 2 2 2 2 2 2 1 1 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 -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 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 2 1 2 7 9 8 5 12 11 10 3 1 2 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -4.292 0.00 96 A 18.57 18.57 14.90 14.90 2.90 2.90 2.90 2.90 2.73 2.73 2.73 2.73 2.28 2.28 1 1 1 1 2 2 2 2 2 2 2 2 1 1 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 -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 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 2 1 2 1 5 8 7 9 3 10 12 11 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -2.857 0.00 97 A 27.15 27.15 22.43 5.45 5.45 -1.70 1.57 1.57 1.39 1.39 1.33 1.09 1.09 1 1 1 1 1 2 1 1 2 2 1 2 2 D:xz D:xz P:x D:z2 D:z2 P:x D:x2-y2 D:x2-y2 P:x P:x P:z P:z P:z -6.622 -6.622 -9.877 -6.622 -6.622 10.312 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 2 1 13 1 2 13 2 1 4 6 13 8 5 Tc Tc O Tc Tc O Tc Tc Cl Cl O Cl Cl -2.856 0.00 98 A 30.71 30.71 23.32 -1.77 1.58 1.58 1.45 1.45 1.36 1.36 -1.01 -1.01 1 1 1 2 1 1 2 2 1 1 2 2 D:yz D:yz P:y P:y D:xy D:xy P:y P:y D:z2 D:z2 D:yz D:yz -6.622 -6.622 -9.877 10.312 -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 4.402 4.402 1.00 1.00 1.33 0.00 1.00 1.00 1.67 1.67 1.00 1.00 0.00 0.00 2 1 13 13 2 1 4 6 2 1 2 1 Tc Tc O O Tc Tc Cl Cl Tc Tc Tc Tc -1.473 0.00 99 A 15.98 15.98 12.81 12.81 4.28 4.28 4.09 4.09 4.06 4.06 3.74 3.74 1.85 1.85 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:x P:x P:y P:y P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 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 2 1 2 1 12 11 5 8 3 10 7 9 2 1 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.412 0.00 100 A 15.89 15.89 12.74 12.74 4.31 4.31 4.13 4.13 4.11 4.11 3.81 3.81 1.84 1.84 1 1 1 1 2 2 2 2 2 2 2 2 1 1 D:xy D:xy D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:x P:x P:x P:x D:xz D:xz -6.622 -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 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 2 1 2 11 12 10 3 8 5 9 7 1 2 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -1.228 0.00 101 A 26.32 26.32 6.02 6.02 4.73 4.73 3.02 1.70 1.70 1.68 1.68 1.67 1.67 1.51 1.51 1.37 1.37 1 1 2 2 1 1 1 2 2 1 1 2 2 2 2 2 2 D:z2 D:z2 P:z P:z D:xz D:xz S P:y P:y D:yz D:yz P:x P:x P:y P:y P:x P:x -6.622 -6.622 -9.437 -9.437 -6.622 -6.622 -26.243 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.00 1.00 2.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 2 1 6 4 2 1 13 12 11 2 1 8 5 10 3 7 9 Tc Tc Cl Cl Tc Tc O Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl 0.465 0.00 102 A 21.79 21.78 13.73 7.40 7.40 3.91 3.91 2.88 2.88 1.77 1.77 1.73 1.73 1.60 1.60 1.44 1.44 1.39 1.39 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.03 -1.03 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 3 3 3 3 3 3 3 3 2 2 D:z2 D:z2 P:z S S D:xz D:xz P:z P:z P:y P:y P:x P:x P:y P:y P:x P:x D:yz D:yz S S S S S S S S D:z2 D:z2 -6.622 -6.622 -9.877 -5.571 -5.571 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 4.402 4.402 1.00 1.00 1.33 2.00 2.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 13 1 2 1 2 4 6 12 11 5 8 3 10 7 9 2 1 8 11 5 10 9 12 3 7 1 2 Tc Tc O Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc 0.601 0.00 103 A 44.83 44.83 19.00 19.00 -3.21 -3.21 -3.21 -3.21 -3.20 -3.20 -3.20 -3.20 -2.73 -2.73 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 1.047 1.047 -5.571 -5.571 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 8 5 9 7 11 12 10 3 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.064 0.00 104 A 41.37 41.33 22.51 22.47 -7.77 -7.77 -3.44 -3.44 2.32 2.31 2.02 -1.56 -1.54 -1.47 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.36 -1.36 1.08 1.08 3 3 2 2 3 3 2 2 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S P:z P:z D:z2 D:z2 P:z D:z2 D:z2 P:z S S S S S S S S P:z P:z 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 -6.622 -6.622 -9.877 4.402 4.402 10.312 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 6.489 6.489 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 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 0.00 1 2 2 1 6 4 2 1 1 2 13 1 2 13 5 12 7 8 3 11 9 10 4 6 Tc Tc Tc Tc Cl Cl Tc Tc Tc Tc O Tc Tc O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl