NOSYM -6 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep06-2023 00:33:08 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1455.4377999999992 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O O O O O Mo O O -24.194 2.00 60 A 49.25 14.49 11.11 3.64 2.39 2.03 1.65 1.32 1.21 1 1 1 1 1 1 1 1 1 S S S S S S S S D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 35 36 25 56 48 24 53 45 9 O O O O O O O O Mo -24.154 2.00 61 A 51.43 17.91 5.44 5.20 4.34 2.89 1.34 1.25 1 1 1 1 1 1 1 1 S S S S S S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 53 25 56 24 50 48 29 6 O O O O O O O Mo -24.100 2.00 62 A 81.26 7.54 2.97 2.14 1.72 1.29 1 1 1 1 1 1 S S D:x2-y2 D:z2 P:y D:xy -26.243 -26.243 -3.809 -3.809 -40.889 -3.809 2.00 2.00 1.00 1.00 2.00 1.00 37 45 3 3 3 3 O O Mo Mo Mo Mo -24.077 2.00 63 A 18.83 16.73 10.10 9.89 9.77 7.20 4.16 3.77 3.58 2.48 2.43 2.10 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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7.29 6.80 3.21 1.32 -1.32 1.21 1.13 1 1 1 1 1 1 2 1 1 S S S S D:z2 P:z P:z S S -26.243 -26.243 -26.243 -26.243 -3.809 -40.889 -0.074 -26.243 -26.243 2.00 2.00 2.00 2.00 1.00 2.00 0.00 2.00 2.00 33 26 25 34 2 2 2 54 50 O O O O Mo Mo Mo O O -23.455 2.00 68 A 61.02 24.82 5.42 2.98 1 1 1 1 S S S S -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 46 42 28 36 O O O O -23.332 2.00 69 A 27.40 25.11 23.83 12.03 2.88 2.05 1 1 1 1 1 1 S S S S S D:yz -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 57 42 40 46 58 4 O O O O O Mo -23.330 2.00 70 A 36.88 19.97 16.71 15.30 2.79 2.08 1.19 1.08 1 1 1 1 1 1 1 1 S S S S D:yz S D:xy P:y -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -3.809 -40.889 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 42 57 40 46 4 58 4 4 O O O O Mo O Mo Mo -23.198 2.00 71 A 35.03 31.81 21.19 2.80 1.45 1.36 1.24 1.17 1 1 1 1 1 1 1 1 S S S D:yz S D:xz P:z D:x2-y2 -26.243 -26.243 -26.243 -3.809 -26.243 -3.809 -40.889 -3.809 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 40 57 28 7 42 7 7 4 O O O Mo O Mo Mo Mo -23.190 2.00 72 A 60.77 13.32 9.67 3.72 3.19 2.26 1.34 1.20 1 1 1 1 1 1 1 1 S S S S D:x2-y2 S P:x S -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -40.889 -26.243 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 28 40 57 42 4 51 4 46 O O O O Mo O Mo O -23.060 2.00 73 A 85.58 2.52 2.23 2.16 1.52 1.05 1.02 1 1 1 1 1 1 1 S S D:xy S D:yz S P:y -26.243 -26.243 -3.809 -26.243 -3.809 -6.641 -40.889 2.00 2.00 1.00 2.00 1.00 1.00 2.00 58 40 7 57 7 12 7 O O Mo O Mo H Mo -14.680 2.00 74 A 36.33 15.85 10.66 10.56 9.83 3.72 3.11 2.77 1 1 1 1 1 2 1 2 P:x P:z S S P:y S P:z S -9.877 -9.877 -6.641 -6.641 -9.877 2.836 -9.877 2.836 1.33 1.33 1.00 1.00 1.33 0.00 1.33 0.00 59 59 15 11 59 11 35 15 O O H H O H O H -14.259 2.00 75 A 42.07 13.35 7.55 7.52 5.08 4.60 3.77 2.82 1.86 1.18 1 1 1 1 1 2 2 1 1 2 P:x P:y S S P:z S S P:x P:y S -9.877 -9.877 -6.641 -6.641 -9.877 2.836 2.836 -9.877 -9.877 2.836 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 0.00 60 60 19 16 55 19 16 55 55 10 O O H H O H H O O H -13.835 2.00 76 A 24.50 9.65 6.30 5.27 4.77 3.74 3.64 3.48 2.89 2.58 1.83 1.73 1.65 1.57 1.50 1.48 1.48 1.23 1.17 1.06 1.06 1.03 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y S S P:z P:x S D:xy S S D:x2-y2 P:x D:xy P:y P:y S P:y D:z2 D:z2 P:x -9.877 -9.877 -9.877 -9.877 -6.641 -6.641 -9.877 -9.877 -6.641 -3.809 2.836 2.836 -3.809 -9.877 -3.809 -9.877 -9.877 -26.243 -9.877 -3.809 -3.809 -9.877 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.00 0.00 0.00 1.00 1.33 1.00 1.33 1.33 2.00 1.33 1.00 1.00 1.33 52 43 43 44 23 22 44 52 21 1 23 22 2 50 8 38 31 43 41 5 1 44 O O O O H H O O H Mo H H Mo O Mo O O O O Mo Mo O -13.745 2.00 77 A 36.91 18.67 6.80 6.30 4.38 3.97 2.33 2.06 1.94 1.77 1.25 1 1 1 1 2 2 1 1 1 1 1 P:y P:x S S S S P:z P:y P:z P:y P:y -9.877 -9.877 -6.641 -6.641 2.836 2.836 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.00 0.00 0.00 1.33 1.33 1.33 1.33 1.33 38 38 13 12 13 12 48 58 58 52 48 O O H H H H O O O O O -13.242 2.00 78 A 18.55 7.60 6.01 5.97 4.27 4.13 3.47 2.78 2.44 2.35 2.32 2.32 2.12 1.98 1.89 1.64 1.54 1.36 1.22 1.20 1.19 1.18 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:z D:z2 P:x P:z P:z S D:xz P:z S P:y P:y P:z P:y P:y P:z P:z D:xy P:z P:z D:z2 P:x S S -9.877 -3.809 -9.877 -9.877 -9.877 -6.641 -3.809 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 4.032 -9.877 2.836 -26.243 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.00 1.33 0.00 2.00 30 8 27 39 27 18 3 31 20 44 30 34 34 43 52 43 8 44 29 8 34 18 30 O Mo O O O H Mo O H O O O O O O O Mo O O Mo O H O -13.086 2.00 79 A 15.96 8.47 6.23 4.98 3.53 3.40 3.10 2.79 2.78 2.68 2.56 1.96 1.86 1.84 1.84 1.81 1.74 1.70 1.70 1.03 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z D:xy P:x P:y P:x S P:z P:y P:z D:xz P:y S P:x P:z P:z P:y D:yz P:z P:x S D:xy D:xy -9.877 -3.809 -9.877 -9.877 -9.877 -6.641 -9.877 -9.877 -9.877 -3.809 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 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1.33 1.33 31 30 50 41 5 8 24 41 5 41 34 1 50 56 39 1 39 9 6 24 51 18 36 55 O O O O Mo Mo O O Mo O O Mo O O O Mo O Mo Mo O O H O O -12.601 2.00 83 A 9.51 8.38 6.72 6.48 5.95 4.75 3.58 3.29 2.81 2.56 2.44 2.18 2.08 1.72 1.55 1.51 1.33 1.31 1.15 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z D:z2 P:z P:y P:z P:x P:x D:z2 P:z P:y S D:xy P:y P:x P:z D:z2 P:y P:y P:x -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -6.641 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 52 41 5 24 50 56 50 41 9 50 41 23 8 56 24 39 8 29 54 44 O O Mo O O O O O Mo O O H Mo O O O Mo O O O -12.327 2.00 84 A 6.01 5.85 3.57 3.29 3.25 3.16 3.03 2.90 2.64 2.12 1.92 1.78 1.68 1.65 1.62 1.49 1.48 1.47 1.47 1.42 1.38 1.31 1.24 1.15 1.15 1.12 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:z P:z P:y P:x P:x P:x P:z P:z P:z P:y P:y S P:y D:yz P:z P:y P:y P:y 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-10.527 2.00 108 A 10.90 7.27 5.64 5.44 4.69 3.97 3.65 2.53 2.49 2.40 1.95 1.91 1.60 1.58 1.41 1.32 1.28 1.26 1.23 1.15 1.14 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x D:yz P:y D:x2-y2 P:y D:xy P:z P:z P:y P:x P:x P:x P:x P:x P:z P:y D:x2-y2 P:z P:x P:x P:x P:z -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 45 37 3 35 9 47 3 37 47 37 24 59 35 49 30 38 26 3 59 27 34 39 41 O O Mo O Mo O Mo O O O O O O O O O O Mo O O O O O -10.492 2.00 109 A 4.62 3.58 3.39 3.25 3.10 3.01 2.91 2.87 2.82 2.37 2.34 2.13 2.13 1.95 1.95 1.86 1.84 1.75 1.65 1.61 1.58 1.46 1.45 1.30 1.25 1.24 1.21 1.10 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:xz P:z P:y P:y P:x P:z P:z P:y P:y P:x P:z P:y P:x P:x D:yz D:yz D:xy D:x2-y2 P:y P:z 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24 50 49 6 54 1 45 24 43 54 26 49 3 33 40 27 27 57 45 33 55 O O O Mo Mo O O O Mo O Mo O O O O O O Mo O O O O O O O O -10.289 2.00 113 A 7.24 5.23 4.07 3.21 3.08 3.03 3.02 2.95 2.68 2.22 2.12 2.04 1.90 1.66 1.53 1.52 1.48 1.41 1.40 1.26 1.23 1.13 1.05 1.04 1.02 1.01 1 1 1 1 1 1 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:x P:y D:z2 P:x D:xz D:x2-y2 D:x2-y2 P:z P:z P:y P:x D:z2 P:z D:yz D:yz P:z P:z D:xz P:y P:y D:x2-y2 P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 39 45 25 53 3 48 8 2 3 27 38 51 29 8 32 6 4 44 45 6 54 35 9 46 55 57 O O O O Mo O Mo Mo Mo O O O O Mo O Mo Mo O O Mo O O Mo O O O -10.249 2.00 114 A 7.80 4.35 4.07 3.92 3.73 3.48 3.15 2.55 2.27 2.15 2.10 2.09 1.97 1.89 1.88 1.73 1.69 1.68 1.58 1.53 1.52 1.45 1.45 1.40 1.36 1.35 1.31 1.28 1.10 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:xy P:x P:y P:y P:z P:x P:x D:x2-y2 P:x D:xz P:z P:y P:y D:xy D:yz P:z P:x P:z D:z2 P:z P:x D:yz P:x P:z D:x2-y2 P:z P:y D:z2 P:x P:z -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 29 3 37 51 37 37 46 28 4 53 3 24 27 53 6 4 54 54 27 6 51 45 3 27 31 6 45 60 3 49 56 O Mo O O O O O O Mo O Mo O O O Mo Mo O O O Mo O O Mo O O Mo O O Mo O O -10.238 2.00 115 A 3.90 3.87 3.76 3.70 3.64 3.51 3.18 2.80 2.67 2.32 2.24 2.12 2.07 2.03 1.83 1.80 1.77 1.62 1.60 1.46 1.45 1.41 1.39 1.29 1.28 1.20 1.19 1.18 1.15 1.14 1.08 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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1.10 1.06 1.00 1 1 1 1 1 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 P:x P:x P:z P:z P:y P:z P:y P:x P:z P:z P:x P:x P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 59 59 39 31 52 45 37 45 29 34 45 25 27 33 35 36 26 47 49 O O O O O O O O O O O O O O O O O O O O -9.079 2.00 139 A 10.37 5.62 5.32 4.09 3.38 3.27 3.26 3.20 2.80 2.32 2.06 1.94 1.86 1.71 1.69 1.51 1.50 1.35 1.32 1.28 1.24 1.13 1.10 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:x P:x P:y P:x P:z P:y P:z P:y P:z P:x P:z P:z P:z P:x P:x P:x P:z P:z P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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1.63 1.57 1.50 1.47 1.46 1.34 1.31 1.29 1.25 1.24 1.21 1.13 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:x P:y P:y P:y P:x P:z P:x P:y P:z P:z P:z P:y P:y P:x P:y P:z P:x P:y P:z P:y P:y P:z P:x P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 27 27 51 52 30 32 45 56 39 29 55 37 49 54 34 26 34 45 50 47 36 53 31 43 27 55 53 33 59 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.679 2.00 146 A 11.46 6.33 5.79 3.98 3.86 3.55 3.20 3.14 3.06 2.57 2.57 2.24 1.84 1.83 1.62 1.48 1.44 1.42 1.23 1.23 1.21 1.20 1.19 1.17 1.14 1.14 1.10 1 1 1 1 1 1 1 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:y P:y P:y P:x P:x P:x P:y P:z P:y P:z P:z P:y P:z P:z P:y P:x P:x P:y P:x P:x P:y P:z P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 45 38 30 35 35 39 24 31 27 25 31 25 59 39 40 47 57 52 34 27 28 45 44 50 29 56 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.636 2.00 147 A 12.61 6.47 4.26 3.79 3.63 3.63 3.58 2.98 2.85 2.18 2.12 1.98 1.93 1.88 1.79 1.76 1.56 1.53 1.32 1.31 1.24 1.21 1.13 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:z P:x P:x P:x P:y P:x P:y P:z P:z P:y P:x P:y P:y P:y P:z P:x P:x P:x P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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35 60 24 27 36 31 56 32 54 26 50 40 55 55 38 35 37 53 54 26 45 48 51 60 29 36 59 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.546 2.00 149 A 16.55 7.65 6.81 5.61 4.28 4.25 4.24 3.52 3.41 2.23 1.57 1.38 1.36 1.35 1.21 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:y P:y P:z P:z P:z P:x P:z P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 52 48 30 25 33 41 31 26 48 44 49 54 55 51 56 55 36 O O O O O O O O O O O O O O O O O -8.413 2.00 150 A 8.00 7.75 6.31 4.59 2.75 2.66 2.47 2.42 2.39 2.36 2.29 2.17 2.05 1.75 1.70 1.60 1.59 1.58 1.57 1.46 1.40 1.37 1.34 1.30 1.29 1.24 1.19 1.18 1.13 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:z P:x P:y P:x P:y P:z P:z P:z P:z P:y P:z P:z P:x P:y P:z P:y P:x P:y P:x P:x P:z P:z P:y P:z P:x P:x 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1.33 1.33 1.33 1.33 43 57 26 31 29 45 40 36 26 60 44 34 40 32 43 55 25 41 25 24 58 55 25 48 31 54 35 57 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.101 2.00 154 A 17.68 12.70 8.51 7.77 5.37 3.37 2.81 2.67 2.57 2.50 2.31 2.12 1.88 1.67 1.47 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x P:x P:x P:z P:z P:x P:z P:z P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 42 42 46 60 41 46 60 57 44 33 53 51 36 39 34 O O O O O O O O O O O O O O O O -8.064 2.00 155 A 5.42 4.78 4.55 4.50 3.98 3.77 3.68 2.85 2.81 2.47 2.35 2.29 2.28 2.20 2.15 1.81 1.77 1.72 1.69 1.62 1.61 1.61 1.59 1.53 1.43 1.12 1.08 1.05 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 P:x P:x P:y P:x P:x P:y P:y P:z P:x P:x P:z P:x P:y P:x P:x P:x P:y P:x P:z P:z P:x P:y P:y P:y P:y -9.877 -9.877 -9.877 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 27 34 24 44 30 59 40 52 57 52 57 45 48 48 25 43 39 41 45 36 50 38 56 O O O O O O O O O O O O O O O O O O O O O O O O -8.041 2.00 157 A 18.38 4.87 4.24 3.94 3.78 3.48 3.17 2.83 2.62 2.60 2.26 2.09 1.96 1.91 1.90 1.89 1.69 1.59 1.56 1.35 1.32 1.14 1.13 1.10 1.05 1 1 1 1 1 1 1 1 1 1 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 P:x P:z P:z P:z P:y P:y P:z P:x P:x P:x P:x P:z P:z P:y P:y P:y P:x P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 59 37 36 45 48 57 29 43 34 29 27 34 46 28 25 40 25 45 24 43 44 51 46 33 O O O O O O O O O O O O O O O O O O O O O O O O O -8.013 2.00 158 A 7.99 5.30 3.59 3.54 3.50 3.42 2.89 2.53 2.41 2.39 2.23 2.22 2.18 2.14 2.05 2.04 1.98 1.94 1.91 1.80 1.76 1.74 1.57 1.46 1.35 1.17 1.15 1.13 1.12 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:z P:x P:y P:y P:x P:z P:x P:y P:y P:y P:z P:z P:z P:x P:x P:z P:x P:x P:x P:x P:z P:y P:y P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 27 52 51 43 53 28 56 33 50 33 26 35 59 29 47 31 27 55 39 41 48 29 46 33 28 24 49 48 44 53 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.971 2.00 159 A 11.95 9.66 4.94 4.19 4.03 3.98 3.53 3.50 3.17 2.74 2.59 2.50 2.30 2.23 2.00 1.87 1.82 1.80 1.64 1.63 1.62 1.44 1.35 1.29 1.13 1.07 1 1 1 1 1 1 1 1 1 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:x P:y P:z P:x P:z P:y P:y P:z P:z P:x P:y P:x P:x P:y P:x P:z P:z P:z P:y P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 36 48 53 51 46 28 25 36 27 36 25 50 28 50 55 60 26 29 33 34 46 25 49 49 60 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.933 2.00 160 A 7.18 6.77 6.71 5.92 5.90 5.16 4.26 4.02 4.00 2.88 2.82 2.61 2.54 2.33 2.25 1.82 1.57 1.55 1.32 1.21 1.02 1.01 1 1 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:y P:y P:x P:z P:z P:z P:x P:z P:x P:z P:x P:z P:y P:x P:x P:y P:x P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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O O O O O O O O O O O O O O -7.836 2.00 162 A 10.73 9.98 9.24 6.91 5.50 4.23 3.62 3.52 2.15 2.13 2.05 1.92 1.33 1.28 1.24 1.18 1.17 1.14 1.14 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:z P:y P:x P:x P:x P:y P:x P:x P:z P:y P:y P:z P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 27 36 55 26 43 45 50 24 54 50 51 49 54 46 54 46 38 29 31 O O O O O O O O O O O O O O O O O O O O -7.828 2.00 163 A 8.72 5.51 4.44 4.24 3.95 3.70 3.51 3.28 3.06 2.85 2.78 2.65 2.41 2.39 2.14 1.74 1.71 1.65 1.56 1.53 1.46 1.41 1.31 1.30 1.27 1.26 1.24 1.19 1.19 1.16 1.16 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:y P:z P:z P:y P:x P:z P:y P:z P:y P:z P:y P:x P:y P:x P:z P:z P:z P:y P:z P:y P:z P:z P:x P:y P:x P:x P:y P:y -9.877 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-9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 32 35 24 58 47 35 32 57 56 57 58 54 40 35 31 50 25 31 47 24 51 31 40 54 39 32 45 25 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.701 2.00 167 A 14.06 10.40 9.57 6.39 5.32 3.33 2.73 2.45 2.37 2.20 1.90 1.89 1.88 1.73 1.70 1.63 1.54 1.52 1.51 1.31 1.16 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:y P:z P:y P:z P:x P:x P:x P:z P:x P:y P:x P:y P:z P:y P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 52 35 35 47 45 54 34 35 38 43 26 29 29 51 36 50 26 36 58 37 31 O O O O O O O O O O O O O O O O O O O O O O -7.649 2.00 168 A 21.69 10.63 6.16 5.60 4.32 3.62 2.92 2.75 2.67 2.26 2.16 2.06 1.47 1.37 1.33 1.32 1.23 1.20 1.17 1.11 1.09 1 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:x P:y P:y P:y P:y P:x P:y P:z P:x P:x P:x P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 55 51 53 51 53 49 24 50 36 55 54 50 43 60 44 34 54 42 43 47 29 O O O O O O O O O O O O O O O O O O O O O -7.632 2.00 169 A 10.31 7.24 5.79 4.14 3.61 3.49 3.23 3.04 3.02 2.83 2.72 2.52 2.47 2.19 2.07 1.88 1.77 1.74 1.44 1.41 1.38 1.36 1.35 1.34 1.29 1.25 1.15 1.11 1.07 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y P:y P:z P:z P:z P:x P:x P:y P:z P:z P:x P:y P:y P:y P:y P:z P:x P:y P:y P:z P:y P:z P:z P:z P:z P:y P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 54 51 36 43 43 58 53 43 26 33 24 45 29 34 29 31 47 55 26 37 56 38 29 48 32 24 51 57 56 28 40 54 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.593 2.00 170 A 9.89 9.78 8.25 7.85 5.01 4.50 4.23 3.78 3.37 2.92 2.36 2.31 1.75 1.62 1.58 1.58 1.44 1.32 1.19 1.15 1.14 1.10 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:x P:x P:x P:x P:z P:x P:y P:z P:z P:y P:x P:z P:x P:x P:y P:y P:x P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 44 44 52 31 43 30 29 34 39 47 48 47 26 24 29 48 33 45 32 55 39 26 31 O O O O O O O O O O O O O O O O O O O O O O O O -7.562 2.00 171 A 8.02 5.21 5.04 4.79 4.51 3.97 2.91 2.89 2.72 2.71 2.61 2.49 2.35 1.97 1.79 1.72 1.67 1.56 1.56 1.45 1.43 1.43 1.38 1.36 1.27 1.26 1.25 1.20 1.16 1.15 1.15 1.14 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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:x P:z P:z P:y P:y P:z P:x P:y P:x P:x P:z P:z P:y P:x P:y P:z P:z P:z P:z P:x P:y P:y P:y P:z P:y P:z P:z P:z P:x P:x P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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39 36 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.471 2.00 173 A 11.99 11.11 10.59 7.09 5.70 4.84 4.59 3.91 2.75 2.22 1.99 1.93 1.77 1.68 1.66 1.31 1.30 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:y P:y P:z P:y P:x P:z P:x P:x P:z P:x P:y P:y P:x P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 25 33 41 31 50 24 31 32 31 49 55 57 41 43 40 30 50 29 40 O O O O O O O O O O O O O O O O O O O O -7.405 2.00 174 A 10.92 7.29 7.18 6.42 6.15 4.35 4.00 4.00 3.59 2.78 2.62 2.31 2.07 1.66 1.56 1.55 1.50 1.48 1.43 1.36 1.24 1.17 1.10 1.03 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:x P:z P:y P:y P:y P:z P:y P:x P:x P:x P:y P:x P:z P:x P:z P:x P:z P:x P:x P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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3.55 3.44 3.00 3.00 2.54 2.40 2.13 2.11 1.96 1.93 1.72 1.67 1.55 1.53 1.50 1.25 1.22 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:z P:y P:x P:z P:x P:z P:x P:z P:z P:y P:y P:y P:x P:x P:y P:x P:y P:x P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 48 55 52 56 34 34 32 33 44 56 43 31 33 32 48 50 24 56 44 53 47 55 35 51 36 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.191 2.00 178 A 21.47 21.13 4.79 4.75 4.17 3.99 3.65 3.21 2.88 1.97 1.97 1.68 1.56 1.42 1.39 1.30 1.13 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:x P:y P:z P:z P:y P:x P:y P:x P:z P:z P:z P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 56 32 58 58 40 57 57 40 54 33 32 40 50 48 46 57 31 42 28 O O O O O O O O O O O O O O O O O O O -7.123 2.00 179 A 33.24 19.64 8.71 5.30 4.82 3.82 3.66 3.38 1.34 1.16 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:x P:y P:y P:z P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 46 46 54 28 46 42 51 28 60 48 31 55 O O O O O O O O O O O O O -7.107 2.00 180 A 38.46 16.91 10.21 6.85 4.35 1.84 1.47 1.34 1.17 1.06 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:z P:x P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 42 46 46 42 51 36 26 54 56 O O O O O O O O O O -6.969 2.00 181 A 16.66 15.67 12.62 8.61 7.24 7.12 5.55 3.35 3.03 2.34 1.58 1.43 1.42 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:y P:z P:z P:x P:z P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 32 57 57 40 57 32 58 40 56 46 24 55 O O O O O O O O O O O O O -6.896 2.00 182 A 41.75 22.94 18.66 6.51 2.71 1.12 1.01 1 1 1 1 1 1 1 P:y P:x P:x P:y P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 46 42 42 46 51 36 O O O O O O O -6.820 2.00 183 A 37.99 15.70 8.90 6.69 6.68 5.55 2.17 1.88 1.71 1.56 1.22 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:x P:z P:x P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 58 57 57 58 40 24 32 56 58 38 32 O O O O O O O O O O O -6.671 2.00 184 A 34.46 15.94 10.93 10.63 8.60 4.67 2.87 2.27 2.20 1.46 1.25 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:x P:z P:x P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 58 40 58 40 57 40 32 57 56 32 56 O O O O O O O O O O O -2.923 0.00 185 A 34.33 12.08 5.27 5.12 5.08 3.31 3.20 2.95 1.95 1.92 1.69 1.47 1.46 1.43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 D:x2-y2 D:xz D:x2-y2 P:z P:y P:x D:x2-y2 P:x P:y P:z P:y D:yz D:yz D:yz -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 8 5 5 49 34 30 8 34 49 48 30 5 2 8 Mo Mo Mo O O O Mo O O O O Mo Mo Mo -2.750 0.00 186 A 16.86 15.79 8.50 8.05 4.59 4.45 2.36 2.15 1.85 1.84 1.62 1.53 1.49 1.46 1.36 1.34 1.26 1.25 1.17 1.13 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:xz D:yz P:x P:y P:y P:y D:xz D:x2-y2 D:yz D:x2-y2 P:x P:z D:xz P:y P:x D:xz P:z P:x -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 4.032 -3.809 4.032 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 0.00 1.00 0.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 5 8 5 6 49 49 51 34 6 5 9 8 30 54 9 41 31 8 35 34 Mo Mo Mo Mo O O O O Mo Mo Mo Mo O O Mo O O Mo O O -2.579 0.00 187 A 13.39 9.79 6.49 6.22 5.62 3.78 3.55 2.92 2.85 2.56 2.09 2.02 1.87 1.70 1.55 1.51 1.41 1.40 1.30 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 D:xz D:yz D:yz D:xz P:z D:yz D:yz D:xz P:x P:y D:z2 P:x P:y D:xz D:xz D:xy P:z P:z D:x2-y2 D:xz -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 4.032 -3.809 -3.809 -9.877 -9.877 -3.809 4.032 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 0.00 1.00 1.00 1.33 1.33 1.00 0.00 8 6 5 5 49 8 9 3 39 51 6 41 44 8 2 5 54 44 8 5 Mo Mo Mo Mo O Mo Mo Mo O O Mo O O Mo Mo Mo O O Mo Mo -2.542 0.00 188 A 16.02 15.43 3.98 3.76 3.49 2.69 2.46 2.24 1.87 1.83 1.76 1.71 1.55 1.52 1.50 1.45 1.45 1.39 1.38 1.26 1.22 1.18 1.13 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 D:yz D:xz D:yz P:y P:x D:xz D:z2 P:z D:xz D:yz D:xz D:yz D:yz P:y P:y D:xz D:xz D:xy D:x2-y2 P:y D:yz D:x2-y2 P:y -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 4.032 -3.809 4.032 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 0.00 1.00 0.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 6 8 8 51 39 3 6 54 1 1 8 3 6 45 41 5 9 3 8 44 5 6 39 Mo Mo Mo O O Mo Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo Mo O Mo Mo O -2.344 0.00 189 A 12.82 6.24 6.16 6.08 5.14 4.29 4.19 4.11 3.59 3.58 3.08 2.87 2.36 1.92 1.86 1.71 1.67 1.48 1.34 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz D:yz D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:z2 P:y P:z D:xz P:z D:xz P:x P:z P:x P:y P:y D:xz P:x P:z -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 9 8 9 3 9 8 3 3 35 47 5 35 2 24 45 45 39 24 9 39 37 Mo Mo Mo Mo Mo Mo Mo Mo O O Mo O Mo O O O O O Mo O O -2.292 0.00 190 A 17.34 6.68 5.90 5.58 4.46 3.74 3.28 2.88 2.61 2.35 2.34 2.13 1.97 1.90 1.83 1.75 1.58 1.53 1.49 1.33 1.20 1.15 1.10 1.09 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:yz D:xy P:y D:xz D:x2-y2 P:x D:xz D:xz D:x2-y2 D:z2 D:x2-y2 D:yz D:z2 P:z P:y P:z D:yz P:y P:y D:xy D:yz P:y P:x P:x P:x P:x -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 8 3 39 2 9 37 9 8 3 9 2 1 8 35 35 25 8 30 24 9 9 27 34 30 25 39 Mo Mo O Mo Mo O Mo Mo Mo Mo Mo Mo Mo O O O Mo O O Mo Mo O O O O O -2.246 0.00 191 A 9.92 9.30 7.73 7.12 4.23 3.78 3.71 3.00 2.84 2.48 2.20 1.90 1.54 1.41 1.41 1.38 1.32 1.28 1.23 1.22 1.16 1.13 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 D:xy D:z2 D:z2 D:x2-y2 P:x P:y D:yz D:yz P:x D:xz P:z D:xz D:xy D:xz D:x2-y2 D:x2-y2 P:y D:xy D:z2 D:z2 P:y D:xz P:z P:z D:yz -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 4.032 -3.809 -3.809 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.00 1.00 1.33 1.00 0.00 1.00 1.33 1.00 1.33 1.33 1.00 3 3 9 9 45 47 1 8 37 2 47 3 3 6 8 1 45 9 3 4 39 9 45 37 6 Mo Mo Mo Mo O O Mo Mo O Mo O Mo Mo Mo Mo Mo O Mo Mo Mo O Mo O O Mo -2.184 0.00 192 A 22.99 6.97 5.40 5.25 4.06 2.68 2.64 2.38 2.24 2.18 2.00 1.90 1.80 1.56 1.52 1.39 1.34 1.22 1.10 1.09 1.09 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 D:yz D:x2-y2 P:y D:z2 D:yz P:z D:xy D:xz D:z2 D:xz D:x2-y2 P:y P:z P:x P:y D:xz D:xy D:x2-y2 P:y P:y P:z -3.809 -3.809 -9.877 -3.809 4.032 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 0.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 0.00 1.33 1.33 1.33 1 1 36 4 1 43 6 1 3 6 6 43 26 36 26 8 3 1 51 53 42 Mo Mo O Mo Mo O Mo Mo Mo Mo Mo O O O O Mo Mo Mo O O O -2.097 0.00 193 A 24.80 6.36 5.13 4.83 3.62 3.12 2.60 2.40 2.04 1.96 1.79 1.64 1.52 1.50 1.49 1.45 1.41 1.26 1.13 1.13 1.13 1.06 1.02 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:yz D:xz P:z D:xz D:yz D:yz P:x P:y P:z P:y P:z P:x P:x D:x2-y2 P:z D:z2 D:xz D:z2 P:y P:x P:x -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 5 6 9 1 49 3 5 8 56 56 50 51 47 36 41 1 41 9 9 3 39 49 47 Mo Mo Mo Mo O Mo Mo Mo O O O O O O O Mo O Mo Mo Mo O O O -1.976 0.00 194 A 14.04 9.97 9.31 8.51 4.91 4.42 2.51 2.28 2.27 2.19 2.13 1.96 1.62 1.31 1.22 1.17 1.12 1.07 1.04 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 D:xy D:x2-y2 P:y D:x2-y2 D:yz D:yz D:x2-y2 D:xy P:y P:x P:x D:xz P:y D:x2-y2 D:x2-y2 D:yz P:z P:y D:xz -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 -3.809 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 1.33 0.00 1.00 1.00 1.33 1.33 1.00 6 1 53 6 1 2 2 6 55 43 26 1 26 6 5 6 48 50 8 Mo Mo O Mo Mo Mo Mo Mo O O O Mo O Mo Mo Mo O O Mo -1.931 0.00 195 A 18.68 7.74 5.71 4.99 4.35 4.15 3.32 2.61 2.56 2.53 2.33 1.70 1.62 1.46 1.36 1.23 1.15 1.14 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 D:x2-y2 D:xy P:x D:z2 P:y D:x2-y2 D:xz D:x2-y2 D:x2-y2 P:x P:y D:yz D:yz D:yz P:x D:xy D:yz D:xy -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -3.809 -3.809 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.00 1.33 1.33 1.00 1.00 1.00 1.33 0.00 1.00 1.00 2 6 25 5 53 1 2 6 2 48 25 6 9 1 33 6 8 3 Mo Mo O Mo O Mo Mo Mo Mo O O Mo Mo Mo O Mo Mo Mo -1.825 0.00 196 A 12.74 11.02 7.11 5.36 5.16 5.03 4.21 3.87 2.96 2.73 2.41 2.06 1.91 1.73 1.56 1.55 1.44 1.32 1.31 1.26 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 D:yz D:xz P:z D:z2 P:x D:xz P:y D:xy P:x D:x2-y2 D:yz D:x2-y2 D:yz D:xz D:yz D:xz D:x2-y2 D:z2 P:y P:x -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 4.032 -3.809 -3.809 4.032 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.33 1.33 3 3 37 3 45 8 45 3 39 2 3 9 5 3 8 1 3 8 29 37 Mo Mo O Mo O Mo O Mo O Mo Mo Mo Mo Mo Mo Mo Mo Mo O O -1.793 0.00 197 A 18.00 10.15 6.74 5.91 3.80 3.77 3.76 2.60 2.46 2.36 2.19 2.16 1.81 1.73 1.64 1.58 1.57 1.53 1.53 1.40 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xz D:xz P:z D:xy P:y P:x D:yz P:y P:z D:x2-y2 D:xy P:x D:x2-y2 P:y D:yz D:x2-y2 D:yz D:z2 P:z -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.33 1.33 0.00 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 2 2 1 48 6 33 33 2 53 26 5 2 36 6 34 1 8 6 1 25 Mo Mo Mo O Mo O O Mo O O Mo Mo O Mo O Mo Mo Mo Mo O -1.765 0.00 198 A 14.37 9.40 6.74 4.76 3.74 3.71 3.03 2.86 2.77 2.58 2.27 2.09 2.06 1.84 1.74 1.74 1.55 1.32 1.20 1.18 1.11 1.05 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 D:x2-y2 D:x2-y2 D:xz P:x D:xz D:yz P:z D:xy P:x D:x2-y2 D:z2 D:yz D:z2 P:y P:x P:x P:x P:y D:z2 D:xz P:z D:xy -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 4.032 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 4.032 -9.877 -3.809 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 0.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.00 0.00 1.33 1.00 2 1 1 25 2 1 26 6 36 2 1 2 5 25 26 48 43 53 6 1 48 5 Mo Mo Mo O Mo Mo O Mo O Mo Mo Mo Mo O O O O O Mo Mo O Mo -1.709 0.00 199 A 12.64 12.60 4.02 3.62 3.50 2.97 2.79 2.42 2.12 1.94 1.88 1.82 1.75 1.60 1.57 1.51 1.50 1.48 1.26 1.24 1.22 1.20 1.16 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 D:x2-y2 D:yz D:x2-y2 D:z2 D:xz P:z D:x2-y2 D:x2-y2 D:yz P:y P:z P:x P:z D:xz P:y D:yz D:xz P:x P:x P:x D:z2 D:x2-y2 D:x2-y2 P:y P:z P:x -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 -3.809 -9.877 -9.877 -9.877 -3.809 4.032 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.00 0.00 1.00 1.33 1.33 1.33 5 9 1 9 6 47 9 2 8 49 35 49 56 1 56 9 8 35 47 31 4 5 6 24 53 48 Mo Mo Mo Mo Mo O Mo Mo Mo O O O O Mo O Mo Mo O O O Mo Mo Mo O O O -1.614 0.00 200 A 7.36 6.66 5.56 5.52 4.73 4.51 4.46 2.93 2.72 2.70 2.33 2.10 1.79 1.65 1.60 1.48 1.42 1.29 1.28 1.19 1.18 1.17 1.15 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 D:xz D:z2 D:z2 P:z D:x2-y2 D:yz D:z2 D:xy D:x2-y2 D:xy P:y D:yz P:z D:z2 P:z D:yz D:xz P:z P:z P:z D:yz P:x D:xz P:z D:z2 D:x2-y2 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 -9.877 4.032 4.032 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1.33 0.00 0.00 6 6 4 53 1 1 9 3 6 7 36 9 51 7 47 6 4 28 29 42 5 37 6 46 6 1 Mo Mo Mo O Mo Mo Mo Mo Mo Mo O Mo O Mo O Mo Mo O O O Mo O Mo O Mo Mo -1.569 0.00 201 A 18.35 5.20 4.71 4.45 3.15 3.02 3.01 2.68 2.34 2.25 2.03 1.97 1.92 1.91 1.74 1.74 1.70 1.66 1.58 1.43 1.28 1.17 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz D:x2-y2 D:yz D:x2-y2 D:yz D:z2 P:z P:x P:y D:x2-y2 D:yz D:yz D:x2-y2 P:z D:xz P:x P:z D:xz P:x D:xy D:yz P:y P:z -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 4.032 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.00 0.00 1.33 1.33 1 1 5 2 2 4 26 36 50 8 8 9 5 49 2 48 36 5 26 5 5 33 48 Mo Mo Mo Mo Mo Mo O O O Mo Mo Mo Mo O Mo O O Mo O Mo Mo O O -1.519 0.00 202 A 15.46 11.28 6.53 4.44 3.97 3.65 3.38 3.01 2.28 2.26 2.04 1.98 1.94 1.83 1.55 1.36 1.32 1.29 1.22 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 D:x2-y2 D:xy P:y D:z2 P:x P:z D:z2 D:xz D:z2 P:y D:x2-y2 D:xy D:yz P:y D:yz D:z2 P:z D:xz D:z2 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 4.032 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.33 0.00 0.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 9 3 47 4 37 29 9 9 3 45 9 3 3 35 8 7 45 6 6 Mo Mo O Mo O O Mo Mo Mo O Mo Mo Mo O Mo Mo O Mo Mo -1.329 0.00 203 A 16.68 8.48 8.36 7.68 5.11 3.27 2.24 2.22 2.14 1.93 1.90 1.69 1.65 1.64 1.63 1.42 1.39 1.30 1.14 1.11 1.11 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 D:x2-y2 P:x D:yz D:xz D:z2 P:x P:x D:xy P:z P:z D:yz D:xy P:x P:z P:y P:y D:x2-y2 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O Mo Mo Mo Mo Mo O O Mo O Mo O O -1.204 0.00 205 A 13.19 10.26 7.89 5.67 4.99 4.04 2.80 2.69 2.44 2.31 2.20 2.09 1.85 1.76 1.76 1.44 1.32 1.23 1.16 1.15 1.12 1.00 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 D:xz D:z2 D:yz P:z P:z D:xz D:yz P:z P:z P:x D:yz D:x2-y2 D:xz D:xy P:y P:z D:x2-y2 D:z2 P:z D:xz D:x2-y2 D:yz -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 4.032 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 4.032 -9.877 4.032 -3.809 -3.809 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 0.00 1.00 1.00 1.00 1.33 1.33 1.00 0.00 1.33 0.00 1.00 1.00 2 4 2 25 34 6 8 46 42 33 2 9 8 2 33 33 4 4 53 2 5 1 Mo Mo Mo O O Mo Mo O O O Mo Mo Mo Mo O O Mo Mo O Mo Mo Mo -1.109 0.00 206 A 8.61 5.29 5.26 4.37 3.96 3.64 3.17 3.04 2.54 2.47 2.41 2.31 1.78 1.65 1.59 1.52 1.49 1.43 1.38 1.36 1.34 1.30 1.27 1.27 1.22 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 D:xz D:xy D:xz D:yz P:x D:xz D:z2 D:x2-y2 D:x2-y2 P:x D:x2-y2 D:x2-y2 D:xy D:z2 P:y D:yz P:z D:xz P:z P:z P:z D:xy P:x P:x P:z D:xz D:xz P:y -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 4.032 -9.877 -9.877 -9.877 4.032 -3.809 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.33 0.00 1.00 1.33 7 7 4 5 40 5 7 9 5 29 3 7 9 6 57 3 58 1 28 57 41 7 24 57 47 4 9 35 Mo Mo Mo Mo O Mo Mo Mo Mo O Mo Mo Mo Mo O Mo O Mo O O O Mo O O O Mo Mo O -1.029 0.00 207 A 12.99 8.84 5.54 5.34 4.24 4.19 3.76 3.64 3.40 3.21 3.11 2.27 1.97 1.93 1.70 1.52 1.28 1.25 1.23 1.20 1.16 1.04 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 D:xy D:yz D:xz P:x P:y D:z2 D:xy D:z2 D:xy D:x2-y2 D:x2-y2 P:z P:x P:x P:x D:xy D:yz D:xz P:z P:y D:yz P:x -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 4.032 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 4.032 -9.877 -9.877 4.032 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 0.00 1.33 1.33 0.00 1.33 4 4 4 46 28 5 7 7 4 7 1 42 57 40 42 5 6 4 28 51 4 58 Mo Mo Mo O O Mo Mo Mo Mo Mo Mo O O O O Mo Mo Mo O O Mo O -0.965 0.00 208 A 12.08 11.39 11.27 6.70 6.31 4.15 3.74 2.73 2.49 2.27 2.15 1.64 1.46 1.41 1.31 1.22 1.21 1.08 1.04 1.01 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 D:z2 D:xy D:x2-y2 P:x D:yz P:y P:x D:xy P:x P:x D:xy P:y D:yz D:z2 D:z2 P:x D:yz P:z D:yz P:y -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 4.032 -9.877 -3.809 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.33 1.33 0.00 1.33 1.33 1.00 1.33 1.00 1.00 0.00 1.33 1.00 1.33 1.00 1.33 7 4 7 57 4 28 58 4 42 46 7 51 7 5 7 40 9 57 6 24 Mo Mo Mo O Mo O O Mo O O Mo O Mo Mo Mo O Mo O Mo O -0.926 0.00 209 A 23.14 8.74 5.22 4.89 4.17 3.84 3.21 3.18 2.85 2.63 2.12 1.95 1.86 1.85 1.84 1.75 1.73 1.66 1.30 1.15 1.12 1.02 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz P:z D:x2-y2 D:xz P:x D:xz D:x2-y2 D:xy D:z2 D:yz D:xy P:y 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58 31 53 58 1 32 7 51 8 9 1 56 7 56 7 40 Mo Mo Mo Mo O Mo Mo O O O O Mo O Mo O Mo Mo Mo O Mo O Mo O -0.645 0.00 211 A 16.25 10.74 7.20 6.92 5.77 4.68 4.01 3.74 3.56 3.13 2.24 2.24 1.48 1.38 1.31 1.18 1.05 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 D:x2-y2 D:z2 D:xy P:y D:yz P:x P:z P:y D:xz D:x2-y2 D:xy D:z2 P:z P:z D:xz D:xz P:y -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 4.032 4.032 4.032 -9.877 -9.877 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 0.00 0.00 0.00 1.33 1.33 1.00 1.00 1.33 7 7 7 57 7 58 40 40 6 7 7 7 53 57 5 7 58 Mo Mo Mo O Mo O O O Mo Mo Mo Mo O O Mo Mo O -0.570 0.00 212 A 7.49 7.42 6.68 5.71 5.66 4.76 3.79 3.11 2.81 2.72 2.48 2.44 2.11 1.95 1.63 1.56 1.33 1.32 1.20 1.19 1.16 1.03 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 D:xz D:z2 D:xz D:z2 D:x2-y2 P:x D:yz P:z P:z D:xy D:z2 P:x P:z D:xz P:z P:y P:y D:z2 P:x P:x D:xy D:yz D:xz D:z2 D:xz -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 4.032 4.032 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 0.00 0.00 5 5 4 7 5 56 5 50 28 5 6 51 58 1 40 24 31 4 57 46 9 7 7 7 4 Mo Mo Mo Mo Mo O Mo O O Mo Mo O O Mo O O O Mo O O Mo Mo Mo Mo Mo 0.109 0.00 213 A 21.74 12.18 11.63 9.05 7.82 6.29 4.94 4.83 4.66 4.52 3.67 -2.89 2.40 2.38 -2.36 2.24 1.89 1.82 -1.76 1.75 1.56 -1.35 1.34 -1.25 1.11 3 3 3 3 2 3 2 1 3 2 3 2 3 1 2 2 2 3 2 1 2 1 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S 1.117 1.117 1.117 1.117 -4.066 1.117 2.836 -6.641 1.117 -4.066 1.117 2.836 1.117 -6.641 -4.066 2.836 2.836 1.117 2.836 -6.641 2.836 -6.641 -6.641 2.836 -4.066 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 3 8 2 9 3 1 15 15 7 2 4 13 5 20 5 20 23 6 22 18 18 13 23 17 4 Mo Mo Mo Mo Mo Mo H H Mo Mo Mo H Mo H Mo H H Mo H H H H H H Mo 0.279 0.00 214 A 10.07 8.92 8.52 7.84 6.55 6.53 5.01 3.56 2.88 2.67 2.42 2.18 -2.12 2.07 2.05 1.94 1.93 1.93 1.73 1.69 1.51 1.48 -1.44 1.42 1.37 -1.14 -1.11 3 3 3 1 3 2 1 2 2 1 1 2 2 1 3 3 1 1 2 1 2 2 2 1 1 2 2 S S S D:z2 S S D:z2 S S D:xy S S S D:z2 S S D:xy S S P:z S S S D:z2 S S P:z 1.117 1.117 1.117 -3.809 1.117 -4.066 -3.809 -4.066 -4.066 -3.809 -6.641 2.836 -4.066 -3.809 1.117 1.117 -3.809 -6.641 -4.066 -9.877 -4.066 2.836 2.836 -3.809 -6.641 2.836 -0.074 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.33 1.00 0.00 0.00 1.00 1.00 0.00 0.00 3 1 4 8 5 3 2 5 4 1 15 15 6 1 2 9 8 20 1 39 9 20 22 5 18 17 8 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo Mo H Mo O Mo H H Mo H H Mo 0.420 0.00 215 A 6.46 6.25 6.10 4.27 4.11 4.01 3.83 3.54 3.44 3.42 2.99 2.81 2.48 2.44 -2.26 2.24 -1.76 1.72 1.71 1.64 -1.63 1.62 1.53 1.48 1.34 1.25 1.24 -1.11 1.08 1.04 -1.01 1.01 3 1 1 1 1 2 2 2 2 2 2 1 1 1 2 3 2 3 1 1 2 1 1 1 3 3 1 2 1 1 2 3 S D:xy D:xy D:xy D:z2 S S S S S S S D:yz D:z2 P:y S S S P:y D:z2 P:y D:xy P:x D:xy S S D:xz P:y D:xz D:x2-y2 D:xy S 1.117 -3.809 -3.809 -3.809 -3.809 -4.066 -4.066 -4.066 -4.066 -4.066 2.836 -6.641 -3.809 -3.809 -0.074 1.117 -4.066 1.117 -9.877 -3.809 -0.074 -3.809 -9.877 -3.809 1.117 1.117 -3.809 -0.074 -3.809 -3.809 4.032 1.117 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 1.00 1.33 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 2 8 1 5 9 7 1 6 2 8 23 23 3 2 2 1 5 6 49 5 8 2 49 9 7 8 3 1 5 3 5 4 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H Mo Mo Mo Mo Mo Mo O Mo Mo Mo O Mo Mo Mo Mo Mo Mo Mo Mo Mo 0.443 0.00 216 A 18.79 10.63 9.51 5.52 4.14 3.60 3.59 3.43 3.16 2.93 2.84 2.73 2.20 2.09 2.05 1.94 1.89 -1.72 -1.70 1.66 -1.61 1.44 1.40 1.38 1.37 1.21 1.01 3 2 3 1 3 3 2 3 1 3 1 2 2 1 1 2 2 2 2 1 3 1 1 2 2 1 1 S S S D:z2 S S S S D:z2 S D:z2 S S D:yz D:z2 S S S S P:z S S S S P:z D:xz D:x2-y2 1.117 -4.066 1.117 -3.809 1.117 1.117 -4.066 1.117 -3.809 1.117 -3.809 -4.066 -4.066 -3.809 -3.809 2.836 -4.066 -4.066 2.836 -9.877 1.117 -6.641 -6.641 2.836 -0.074 -3.809 -3.809 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 1.00 1.00 0.00 0.00 1.00 1.00 4 4 6 8 8 7 6 3 9 2 2 8 2 3 1 20 3 1 17 39 1 20 15 15 8 3 4 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo H O Mo H H H Mo Mo Mo 0.543 0.00 217 A 17.72 16.47 14.51 9.39 6.39 5.17 4.75 4.18 -3.72 3.31 2.57 2.53 -2.22 2.22 1.80 1.74 1.63 1.56 -1.50 1.43 -1.41 1.35 1.32 1.30 1.19 -1.09 1.03 3 3 2 2 3 2 1 2 2 1 1 1 2 3 3 1 1 3 2 1 2 3 2 3 2 2 2 S S S S S S S S P:y D:z2 D:x2-y2 D:yz P:y S S D:xy P:y S S P:z S S S S S S S 1.117 1.117 -4.066 -4.066 1.117 2.836 -6.641 -4.066 -0.074 -3.809 -3.809 -3.809 -0.074 1.117 1.117 -3.809 -9.877 1.117 2.836 -9.877 2.836 1.117 -4.066 1.117 -4.066 2.836 -4.066 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 1.33 0.00 0.00 1.00 0.00 1.00 0.00 1.00 2 7 2 7 4 23 23 4 2 9 3 3 5 9 6 3 37 5 22 24 12 8 5 1 1 14 9 Mo Mo Mo Mo Mo H H Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo H O H Mo Mo Mo Mo H Mo 0.613 0.00 218 A 27.70 18.54 16.25 13.98 12.03 9.38 -5.21 -4.44 2.66 2.28 -2.20 2.15 1.94 1.93 1.88 1.80 1.76 1.67 -1.20 -1.13 -1.11 1.10 -1.07 -1.05 3 3 2 2 3 2 3 2 2 2 2 3 1 3 1 3 2 2 1 2 2 2 2 2 S S S S S S S S S S S S S S D:z2 S S S S P:y S S P:x S 1.117 1.117 -4.066 -4.066 1.117 -4.066 1.117 -4.066 -4.066 -4.066 2.836 1.117 -6.641 1.117 -3.809 1.117 2.836 -4.066 -6.641 -0.074 2.836 -4.066 -0.074 2.836 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 7 4 7 4 9 9 5 5 2 6 12 1 20 2 8 6 20 3 12 9 10 8 6 16 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo H Mo Mo Mo H Mo H Mo H Mo Mo H 0.684 0.00 219 A 11.56 8.49 5.26 3.67 3.46 3.12 3.00 2.96 2.89 2.87 2.83 2.61 2.60 2.32 2.30 2.01 1.91 1.90 1.82 1.72 1.47 1.28 1.25 1.22 1.10 1.06 1.02 2 3 1 3 1 2 2 1 1 2 1 1 1 2 3 3 1 1 2 3 1 1 2 1 1 1 1 S S D:xy S D:x2-y2 S 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4.21 3.47 3.04 3.04 2.84 2.78 2.26 1.79 1.61 1.57 1.54 1.50 1.41 1.39 -1.36 1.24 1.22 1.20 -1.17 1.05 1.04 -1.02 2 1 3 3 1 1 1 1 1 1 2 2 1 1 2 1 3 1 1 2 1 2 1 2 3 2 2 S D:xy S S P:x D:z2 D:xz P:x D:yz D:xy S S P:y P:y S S S S P:y S D:z2 P:x D:xz P:z S S P:z -4.066 -3.809 1.117 1.117 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -4.066 -4.066 -9.877 -9.877 -4.066 -6.641 1.117 -6.641 -9.877 2.836 -3.809 -0.074 -3.809 -0.074 1.117 -4.066 -0.074 1.00 1.00 0.00 0.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 0.00 1.00 1.33 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1 9 1 9 35 1 9 47 4 4 9 7 35 42 8 13 8 15 46 11 9 9 3 1 7 2 3 Mo Mo Mo Mo O Mo Mo O Mo Mo Mo Mo O O Mo H Mo H O H Mo Mo Mo Mo Mo Mo Mo 1.580 0.00 231 A 12.14 7.11 6.40 4.49 3.85 3.30 -3.03 2.63 2.04 2.00 1.92 1.63 1.58 1.57 1.54 1.48 1.46 1.44 1.44 1.40 1.30 1.22 1.21 1.20 1.18 1.17 1.14 1.14 1.06 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 D:x2-y2 D:xy P:x D:xy S D:xz S P:x S D:x2-y2 P:x D:xz S P:y D:yz 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-4.066 2.836 1.117 -4.066 1.117 2.836 -6.641 -3.809 -3.809 -6.641 -4.066 -3.809 2.836 -3.809 -4.066 -0.074 -9.877 -0.074 2.836 -0.074 -3.809 2.836 4.032 -3.809 4.032 -9.877 -6.641 -3.809 -3.809 -3.809 -6.641 -3.809 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 15 8 8 15 9 9 5 12 23 8 3 12 5 5 23 2 6 3 39 3 13 2 7 11 3 5 2 48 11 8 7 6 13 3 H Mo Mo H Mo Mo Mo H H Mo Mo H Mo Mo H Mo Mo Mo O Mo H Mo Mo H Mo Mo Mo O H Mo Mo Mo H Mo 1.837 0.00 234 A 31.52 6.50 6.33 6.15 3.08 2.43 2.29 2.12 1.76 1.71 1.59 1.54 1.54 1.46 1.44 1.42 1.41 1.36 1.29 1.12 1.02 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 3 1 1 D:yz P:y D:x2-y2 P:z P:y P:z S S D:xy P:y D:xz S D:z2 P:y P:x S P:z D:yz S S D:xy -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -6.641 2.836 -3.809 -9.877 -3.809 -4.066 -3.809 -0.074 -9.877 -4.066 -0.074 -3.809 1.117 -26.243 -3.809 1.00 1.33 1.00 1.33 1.33 1.33 1.00 0.00 1.00 1.33 1.00 1.00 1.00 0.00 1.33 1.00 0.00 1.00 0.00 2.00 1.00 7 40 7 40 58 57 12 12 7 56 9 6 2 7 56 9 7 9 9 40 9 Mo O Mo O O O H H Mo O Mo Mo Mo Mo O Mo Mo Mo Mo O Mo 1.940 0.00 235 A 7.61 7.36 7.07 7.02 5.65 5.48 5.13 3.96 -3.79 3.61 3.30 2.89 2.50 2.32 2.24 2.23 2.21 -2.11 2.05 2.00 1.92 1.78 1.66 -1.59 1.59 1.58 1.54 -1.53 1.36 1.35 -1.33 1.22 1.16 1.10 1.08 1.06 1.05 -1.05 1.00 2 1 1 1 2 1 2 2 2 1 1 2 2 1 2 1 2 2 2 2 1 3 2 2 2 1 1 2 1 1 2 1 2 1 2 1 2 2 2 S S D:z2 S S S S S P:x D:xy S S S S S P:y S P:x S S S S D:x2-y2 P:y D:xz P:z S P:y S P:x D:x2-y2 P:y D:yz D:x2-y2 S S S P:z S 2.836 -6.641 -3.809 -6.641 2.836 -6.641 -4.066 2.836 -0.074 -3.809 -6.641 2.836 2.836 -6.641 2.836 -9.877 -4.066 -0.074 2.836 2.836 -6.641 1.117 4.032 10.312 4.032 -9.877 -6.641 -0.074 -6.641 -9.877 4.032 -9.877 4.032 -3.809 2.836 -6.641 -4.066 -0.074 -4.066 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.00 0.00 1.00 1.33 0.00 1.33 0.00 1.00 0.00 1.00 1.00 0.00 1.00 14 23 2 14 23 15 6 12 7 2 18 19 15 12 13 48 2 2 21 10 13 6 2 52 6 33 19 8 10 52 5 52 8 4 18 21 7 6 9 H H Mo H H H Mo H Mo Mo H H H H H O Mo Mo H H H Mo Mo O Mo O H Mo H O Mo O Mo Mo H H Mo Mo Mo 2.001 0.00 236 A 13.84 7.21 7.06 6.74 4.36 4.32 4.08 3.59 3.04 2.94 2.10 2.08 1.93 -1.75 1.75 1.67 1.59 1.56 1.55 -1.51 1.42 1.39 1.23 1.19 1.15 -1.13 1.10 1.03 1.03 1.01 1 1 1 1 1 1 1 2 3 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 D:yz D:z2 D:xy D:xz D:xy P:y P:z S S P:y P:z S D:xy D:xy S S D:z2 S D:xy S S S D:xz P:x S S S D:xy S D:yz -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -4.066 1.117 -9.877 -9.877 -6.641 -3.809 4.032 -4.066 -6.641 -3.809 -6.641 -3.809 -4.066 -6.641 2.836 -3.809 -9.877 2.836 -4.066 -6.641 -3.809 -4.066 -3.809 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 0.00 1.33 1.33 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.33 0.00 1.00 1.00 1.00 1.00 1.00 4 1 4 7 7 42 36 5 5 46 57 23 9 5 9 12 7 15 1 1 20 23 9 24 20 6 14 5 8 1 Mo Mo Mo Mo Mo O O Mo Mo O O H Mo Mo Mo H Mo H Mo Mo H H Mo O H Mo H Mo Mo Mo 2.078 0.00 237 A 6.90 6.88 6.10 5.48 5.46 5.07 4.54 3.44 3.33 3.30 2.87 2.68 2.19 -2.10 1.91 1.91 1.89 1.82 1.78 1.61 -1.60 -1.37 1.37 1.20 1.20 1.16 1.11 1.09 1.05 3 2 1 1 1 1 1 2 1 1 1 1 1 2 1 3 1 1 1 1 2 2 1 1 1 3 1 1 1 S S D:xy D:z2 S D:z2 S S D:x2-y2 D:yz D:xy D:yz D:xy S D:xy S D:xz P:x P:z D:x2-y2 P:x S S P:z P:z S P:y P:y D:z2 1.117 -4.066 -3.809 -3.809 -6.641 -3.809 -6.641 2.836 -3.809 -3.809 -3.809 -3.809 -3.809 -4.066 -3.809 1.117 -3.809 -9.877 -9.877 -3.809 -0.074 -4.066 -6.641 -9.877 -9.877 1.117 -9.877 -9.877 -3.809 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 0.00 1.00 1.00 1.33 1.33 0.00 1.33 1.33 1.00 5 5 8 2 18 1 14 14 6 9 7 4 4 7 6 2 7 34 36 4 7 9 23 33 24 1 29 54 9 Mo Mo Mo Mo H Mo H H Mo Mo Mo Mo Mo Mo Mo Mo Mo O O Mo Mo Mo H O O Mo O O Mo 2.130 0.00 238 A 9.98 6.59 5.70 4.65 3.85 3.40 3.37 3.26 3.17 3.12 2.91 2.65 2.48 2.46 -2.39 2.16 2.13 2.11 2.06 2.05 -2.04 2.02 1.98 1.75 1.71 -1.71 1.59 1.58 1.57 1.57 -1.51 1.37 1.33 1.25 1.19 1.17 1.13 1.04 -1.02 2 3 1 1 1 1 2 1 1 3 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 S S D:yz D:z2 D:xz D:z2 S S D:xy S P:z D:yz D:xy D:yz P:y D:z2 P:x P:y S S P:y D:xy S D:xy P:z D:xy S P:y S P:y S P:z D:x2-y2 D:xz P:x P:y S D:yz S -4.066 1.117 -3.809 -3.809 -3.809 -3.809 -4.066 -6.641 -3.809 1.117 -9.877 -3.809 -3.809 -3.809 -0.074 -3.809 -9.877 -9.877 -6.641 -4.066 -0.074 -3.809 -6.641 -3.809 -9.877 4.032 2.836 -9.877 -6.641 -9.877 -4.066 -9.877 -3.809 -3.809 -9.877 -9.877 2.836 -3.809 -4.066 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.33 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 1.00 0.00 1.00 1.00 1.00 1.33 0.00 0.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.00 5 5 9 1 9 5 9 18 5 8 24 5 8 7 8 9 47 29 23 8 1 2 20 9 36 5 16 48 16 41 1 50 9 7 49 49 18 4 6 Mo Mo Mo Mo Mo Mo Mo H Mo Mo O Mo Mo Mo Mo Mo O O H Mo Mo Mo H Mo O Mo H O H O Mo O Mo Mo O O H Mo Mo 2.244 0.00 239 A 14.50 14.37 11.16 7.38 5.77 4.00 3.99 3.53 3.51 3.22 -2.85 2.79 2.60 2.50 2.00 2.00 1.99 -1.98 -1.86 1.81 1.58 -1.50 -1.49 1.37 1.36 1.30 1.19 -1.18 1.17 1.15 -1.15 -1.12 -1.11 1 2 3 1 1 1 2 1 3 1 2 1 2 2 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 D:xz S S D:xy S S S P:z S D:z2 S P:y S S P:x S D:z2 P:x S D:xy D:xy D:xy S S D:xy P:x D:xy P:x D:yz P:z P:z P:x P:z -3.809 -4.066 1.117 -3.809 -6.641 -6.641 -4.066 -9.877 1.117 -3.809 -4.066 -9.877 2.836 2.836 -9.877 -6.641 -3.809 -0.074 -4.066 -3.809 -3.809 4.032 -4.066 -6.641 -3.809 -9.877 -3.809 -0.074 -3.809 -9.877 -0.074 10.312 -0.074 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.33 0.00 1.00 1.00 1.33 0.00 0.00 1.33 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.33 1.00 0.00 1.00 1.33 0.00 0.00 0.00 7 5 5 7 23 12 2 57 2 7 1 58 14 23 32 15 9 2 9 8 1 5 8 20 5 57 2 9 4 24 9 32 6 Mo Mo Mo Mo H H Mo O Mo Mo Mo O H H O H Mo Mo Mo Mo Mo Mo Mo H Mo O Mo Mo Mo O Mo O Mo Sep06-2023 00:33:04 Nodes: 1 Procs: 1 Sep06-2023 00:33:04 Nodes: 1 Procs: 1 0 Sep06-2023 00:33:05 Nodes: 1 Procs: 1 Sep06-2023 00:33:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Sep06-2023 00:33:07 Nodes: 1 Procs: 1 Sep06-2023 00:33:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep06-2023 00:33:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6