NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep06-2023 02:10:09 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1455.4377999999992 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54 O O O O O O O O O O O Mo O O -25.878 2.00 58 A 18.95 18.12 14.37 13.47 4.67 4.33 3.93 2.29 2.21 2.00 1.80 1.74 1.35 -1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 4.032 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 50 46 29 55 36 58 44 52 61 37 39 48 34 5 O O O O O O O O O O O O O Mo -25.858 2.00 59 A 31.40 11.35 10.86 10.60 9.01 2.61 2.54 2.23 1.61 1.58 1.44 1.13 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S D:z2 S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 56 55 39 46 29 34 48 60 49 61 52 50 6 53 O O O O O O O O O O O O Mo O -25.811 2.00 60 A 25.92 23.19 12.90 12.49 5.13 2.53 1.80 1.18 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 50 39 54 44 46 53 38 52 56 42 61 O O O O O O O O O O O -25.792 2.00 61 A 30.82 17.02 10.41 5.42 5.28 4.24 3.77 3.21 2.49 2.38 2.20 1.78 1.33 1.25 1 1 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 S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 54 41 50 34 44 55 29 53 56 61 46 5 60 58 O O O O O O O O O O O Mo O O -25.780 2.00 62 A 29.98 24.41 17.36 5.98 2.41 1.89 1.39 1.36 1.36 1.34 1.03 1 1 1 1 1 1 1 1 1 1 1 S S S S S S D:xy S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 54 39 41 55 53 58 5 42 38 46 44 O O O O O O Mo O O O O -25.674 2.00 63 A 17.52 14.22 12.96 12.27 7.80 6.17 4.66 3.19 2.55 2.39 1.99 1.87 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 36 61 41 39 44 54 29 55 58 50 34 48 56 O O O O O O O O O O O O O -25.596 2.00 64 A 30.15 20.94 20.12 6.55 5.89 2.23 2.22 1.53 1 1 1 1 1 1 1 1 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 61 56 41 36 29 39 58 44 O O O O O O O O -25.448 2.00 65 A 67.34 10.81 6.88 3.14 2.08 2.06 -1.77 1.06 1.06 1 1 1 1 1 1 2 1 1 S S S S D:xy D:z2 S P:x S -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -4.066 -40.889 -26.243 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 31 58 48 38 1 1 1 1 41 O O O O Mo Mo Mo Mo O -25.343 2.00 66 A 34.67 23.69 9.18 6.95 5.59 4.29 1.88 1.72 1.37 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S D:xy S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 58 40 31 48 52 55 62 1 56 53 36 O O O O O O O Mo O O O -25.336 2.00 67 A 44.72 16.73 7.99 7.67 4.26 3.74 2.25 1.46 1.23 -1.10 1.07 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S D:xy S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -4.066 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 40 58 52 31 48 53 55 46 1 9 54 O O O O O O O O Mo Mo O -25.272 2.00 68 A 31.10 23.44 20.70 8.20 3.58 2.97 1.65 1.56 1.36 1.08 1 1 1 1 1 1 1 1 1 1 S S S S S D:xy S S P:x D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -40.889 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 52 63 40 53 37 9 54 46 9 9 O O O O O Mo O O Mo Mo -25.213 2.00 69 A 60.73 10.02 7.20 6.54 2.87 2.59 -1.30 1 1 1 1 1 1 2 S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.066 2.00 2.00 2.00 2.00 2.00 2.00 1.00 53 52 30 54 63 46 2 O O O O O O Mo -25.159 2.00 70 A 52.65 27.86 5.94 2.39 1.87 1.49 1.37 1 1 1 1 1 1 1 S S S S S D:xz S -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -6.641 2.00 2.00 2.00 2.00 2.00 1.00 1.00 63 52 37 46 40 7 14 O O O O O Mo H -25.067 2.00 71 A 60.76 17.42 8.12 2.43 1.38 1.24 1.17 1.02 1 1 1 1 1 1 1 1 S S S S P:y D:xy S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -40.889 -3.809 -26.243 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 48 55 58 31 1 1 30 1 O O O O Mo Mo O Mo -24.991 2.00 72 A 69.49 8.71 7.37 3.75 2.03 1.92 1.50 1 1 1 1 1 1 1 S S S D:xy S S P:y -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -40.889 2.00 2.00 2.00 1.00 2.00 2.00 2.00 30 38 53 2 48 36 2 O O O Mo O O Mo -24.812 2.00 73 A 73.04 11.64 4.15 3.18 2.70 1.53 -1.38 1.20 1 1 1 1 1 1 2 1 S S D:z2 S S P:z P:z S -26.243 -26.243 -3.809 -26.243 -26.243 -40.889 -0.074 -26.243 2.00 2.00 1.00 2.00 2.00 2.00 0.00 2.00 38 30 2 39 31 2 2 48 O O Mo O O Mo Mo O -16.166 2.00 74 A 32.09 23.87 10.92 10.63 7.88 3.29 2.78 1.58 1 1 1 1 1 2 2 1 P:x P:z S S P:y S S P:z -9.877 -9.877 -6.641 -6.641 -9.877 2.836 2.836 -9.877 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 64 64 15 11 64 11 15 40 O O H H O H H O -15.729 2.00 75 A 37.82 16.12 11.02 9.92 7.80 2.88 2.87 1.98 1.74 1 1 1 1 1 2 2 1 1 P:y P:z S S P:x S S P:z P:y -9.877 -9.877 -6.641 -6.641 -9.877 2.836 2.836 -9.877 -9.877 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 57 57 23 22 57 22 23 48 48 O O H H O H H O O -15.389 2.00 76 A 35.78 11.06 7.07 6.77 4.90 3.75 3.01 2.78 2.48 2.06 1.66 1.55 1.16 1.15 1.02 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 P:x P:y S S P:z S S P:y P:x D:x2-y2 P:z P:y S P:z S -9.877 -9.877 -6.641 -6.641 -9.877 2.836 2.836 -9.877 -9.877 -3.809 -9.877 -9.877 2.836 -9.877 -6.641 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 1.00 1.33 1.33 0.00 1.33 1.00 65 65 24 16 60 24 16 60 60 4 51 33 10 33 10 O O H H O H H O O Mo O O H O H -15.193 2.00 77 A 31.38 22.89 8.27 7.55 4.45 3.99 3.45 2.89 1.24 1.03 1.03 1 1 1 1 2 1 2 1 1 1 1 P:y P:x S S S P:z S P:z P:y P:x P:y -9.877 -9.877 -6.641 -6.641 2.836 -9.877 2.836 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.00 1.00 0.00 1.33 0.00 1.33 1.33 1.33 1.33 43 43 12 13 13 43 12 53 63 53 53 O O H H H O H O O O O -14.940 2.00 78 A 39.11 7.27 5.88 5.43 5.43 3.98 3.93 2.77 2.63 1.93 1.71 1.59 1.29 1.19 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:z P:z S D:x2-y2 P:y S D:z2 P:y D:xy P:x D:yz S D:xz P:y -9.877 -9.877 -6.641 -3.809 -9.877 2.836 -3.809 -9.877 -3.809 -9.877 -3.809 -26.243 -3.809 -9.877 1.33 1.33 1.00 1.00 1.33 0.00 1.00 1.33 1.00 1.33 1.00 2.00 1.00 1.33 42 39 26 3 64 26 3 42 3 64 3 42 8 34 O O H Mo O H Mo O Mo O Mo O Mo O -14.782 2.00 79 A 24.58 4.31 4.04 3.95 2.91 2.67 2.52 2.33 2.15 2.14 1.91 1.84 1.78 1.62 1.61 1.40 1.37 1.27 1.21 1.18 1.09 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:z D:xz S P:y P:x D:x2-y2 S P:z P:z P:x D:xy P:z P:y P:x P:x D:xz S P:y P:z P:y P:z D:xz D:xz S -9.877 -9.877 -3.809 -6.641 -9.877 -9.877 -3.809 2.836 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -26.243 -9.877 -9.877 -9.877 -9.877 4.032 -3.809 -6.641 1.33 1.33 1.00 1.00 1.33 1.33 1.00 0.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 2.00 1.33 1.33 1.33 1.33 0.00 1.00 1.00 62 35 7 25 62 29 7 25 29 58 32 8 36 58 61 58 6 62 46 55 29 61 7 3 18 O O Mo H O O Mo H O O O Mo O O O O Mo O O O O O Mo Mo H -14.658 2.00 80 A 14.31 13.18 6.07 5.81 4.24 4.08 3.97 3.79 2.77 2.43 2.29 1.23 1.13 1.12 1.09 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z D:xz P:z P:z D:z2 S S P:y P:z P:x P:z D:xz D:xy S D:xy P:y -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -6.641 -6.641 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -6.641 -3.809 -9.877 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 32 35 62 3 44 32 8 20 18 34 34 35 50 7 8 25 3 39 O O O Mo O O Mo H H O O O O Mo Mo H Mo O -14.592 2.00 81 A 6.73 5.69 5.47 4.80 4.31 3.59 3.53 2.97 2.96 2.87 2.30 2.27 2.08 1.96 1.81 1.60 1.46 1.43 1.37 1.30 1.29 1.22 1.13 1.12 1.04 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 P:y P:x P:x D:x2-y2 P:z P:y P:z P:z P:y S P:y D:xy D:xz D:xy P:z D:z2 S P:y S P:z P:x P:z P:z D:x2-y2 P:z P:z -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -6.641 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 33 32 33 4 35 60 33 60 59 19 37 6 3 8 45 6 10 34 20 56 56 32 34 7 61 51 O O O Mo O O O O O H O Mo Mo Mo O Mo H O H O O O O Mo O O -14.573 2.00 82 A 19.46 7.50 5.91 4.20 3.08 2.61 2.39 2.26 2.23 2.10 2.05 2.04 1.74 1.73 1.46 1.36 1.32 1.31 1.17 1.16 1.15 1.11 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:x D:xy S P:z P:y D:xz P:x P:y P:x P:x D:x2-y2 P:y S P:z P:z P:y P:z P:y D:x2-y2 S S P:y P:z S -9.877 -9.877 -3.809 -6.641 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -6.641 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 2.836 -6.641 -9.877 -9.877 -26.243 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 0.00 1.00 1.33 1.33 2.00 35 32 8 18 62 33 3 39 34 35 33 4 49 20 32 34 60 33 59 7 18 19 39 60 35 O O Mo H O O Mo O O O O Mo O H O O O O O Mo H H O O O -14.437 2.00 83 A 13.23 7.42 7.05 4.94 4.87 4.80 4.27 3.70 3.30 2.64 2.64 2.61 2.03 1.70 1.69 1.58 1.52 1.39 1.29 1.26 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:y P:x P:z P:z S P:z D:z2 P:x P:y P:y P:x P:y S D:xy P:z P:z S D:xy S S S P:x -9.877 -9.877 -9.877 -9.877 -6.641 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -3.809 -9.877 -9.877 -6.641 -3.809 2.836 -26.243 -6.641 -9.877 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.00 0.00 2.00 1.00 1.33 33 33 51 33 19 65 4 51 37 59 65 60 28 6 60 45 16 4 19 33 10 59 O O O O H O Mo O O O O O H Mo O O H Mo H O H O -14.338 2.00 84 A 11.74 10.66 5.25 3.54 3.32 3.21 2.65 2.51 2.15 2.08 2.07 1.91 1.83 1.79 1.66 1.60 1.51 1.40 1.35 1.32 1.21 1.10 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 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2.91 2.67 2.60 2.34 2.34 2.20 2.10 2.05 1.92 1.83 1.67 1.65 1.38 1.36 1.28 1.02 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 P:y P:x P:y P:z P:z P:x P:x P:y P:x P:z P:x P:z P:z P:x P:z P:y P:x P:y P:y P:x P:z P:y 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 53 57 44 31 39 53 49 36 59 56 63 32 33 45 38 58 36 31 54 61 45 51 30 35 45 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 -9.897 2.00 150 A 11.22 9.49 5.70 4.84 4.10 3.59 2.50 2.49 2.49 2.32 2.20 2.01 1.97 1.95 1.79 1.74 1.35 1.33 1.31 1.28 1.24 1.10 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 P:y P:y P:z P:y P:x P:y P:y P:z P:x P:x P:y P:z P:x P:y P:y P:z P:x P:x P:x P:y P:y P:x P:x D:x2-y2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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O O O O O O O O -9.769 2.00 154 A 7.39 6.76 5.70 4.62 4.55 4.18 3.48 3.39 3.03 2.48 2.30 2.14 2.11 2.10 1.90 1.84 1.63 1.61 1.57 1.56 1.45 1.44 1.42 1.34 1.13 1.03 1.01 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 1 P:y P:x P:x P:x P:y P:x P:z P:x P:y P:y P:y P:y P:z P:y P:z P:y P:y P:x P:y P:z P:x P:y P:x P:z P:x 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 -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 58 40 59 43 43 49 32 52 65 36 42 35 46 50 49 40 55 44 59 43 50 34 32 48 57 47 61 30 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 -9.688 2.00 155 A 14.94 5.60 4.54 4.34 3.34 3.22 3.07 2.42 2.26 2.21 2.05 1.98 1.92 1.73 1.73 1.66 1.62 1.56 1.33 1.33 1.25 1.14 1.14 1.13 1.08 1.06 1.03 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 P:x P:y P:y P:z P:z P:x P:y P:y P:x P:x P:x P:z P:z P:x P:x P:x P:y P:z P:x P:x P:z P:y P:y P:y P:y P:z 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 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 35 42 50 32 38 38 44 45 42 60 49 61 54 39 32 44 56 39 31 41 30 32 61 65 30 52 53 29 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 -9.674 2.00 156 A 11.25 5.26 4.91 4.35 4.11 3.70 3.22 2.94 2.72 2.27 2.18 2.13 2.01 1.82 1.79 1.74 1.72 1.71 1.61 1.39 1.20 1.15 1.11 1.07 1.05 1.03 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 1 1 1 P:y P:z P:y P:x P:y P:x P:x P:x P:x P:z P:x P:x P:z P:x P:z P:x P:x P:x P:y P:y P:y P:x P:x P:x P:z P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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8.52 4.01 3.93 3.69 3.35 2.90 2.80 2.75 2.54 2.54 2.48 2.13 2.12 2.03 2.01 1.78 1.75 1.66 1.65 1.60 1.55 1.54 1.48 1.48 1.48 1.39 1.37 1.30 1.29 1.08 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 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:x P:z P:y P:z P:y P:x P:y P:x P:y P:x P:x P:x P:x P:y P:x P:y P:z P:y P:x P:x P:y P:y 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 -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 65 45 36 36 46 55 29 39 39 34 35 55 46 60 63 45 44 34 50 41 65 52 61 48 59 30 51 38 29 41 54 61 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 -9.376 2.00 160 A 10.73 9.87 4.58 4.32 3.79 3.22 2.99 2.90 2.90 2.76 2.63 2.61 2.60 2.16 2.13 1.89 1.88 1.71 1.60 1.52 1.49 1.20 1.20 1.20 1.15 1.12 1.09 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:x P:y P:y P:z P:x P:z P:z P:x P:z P:z P:z P:z P:y P:z P:x P:x P:x P:y P:z P:y P:y P:x P:z 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 -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 52 46 32 29 34 34 49 30 50 46 55 53 38 36 58 29 49 41 50 36 39 58 43 39 42 62 52 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 -9.299 2.00 161 A 12.82 7.34 6.13 6.03 5.70 5.30 4.07 3.44 2.70 2.38 1.96 1.94 1.63 1.50 1.48 1.46 1.39 1.26 1.19 1.08 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:y P:x P:z P:z P:z P:x P:z P:z P:x P:z P:z P:z P:z P:y 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 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 51 41 51 32 38 59 31 39 31 34 56 42 33 60 32 30 50 57 49 58 O O O O O O O O O O O O O O O O O O O O -9.275 2.00 162 A 7.95 7.29 5.06 4.46 4.22 3.52 3.24 3.01 2.97 2.75 2.55 2.55 2.38 2.32 2.30 2.20 2.17 2.08 1.65 1.62 1.59 1.47 1.35 1.25 1.21 1.21 1.19 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 1 1 1 1 1 P:x P:z P:z P:y P:y P:z P:x P:y P:y P:y P:x P:z P:x P:x P:x P:y P:x P:y P:y P:x P:z P:y P:z 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 -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 56 58 33 65 32 34 43 43 62 34 51 56 59 34 65 58 29 61 31 48 37 51 47 64 54 55 33 45 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 -9.271 2.00 163 A 12.55 6.23 6.05 5.36 5.29 4.31 4.17 4.17 3.97 3.33 2.84 2.08 2.02 1.36 1.20 1.12 1.08 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 P:x P:y P:x P:y P:z P:x P:z P:y P:z P:x P:x P:x P:x P:y P:y P:z P:x 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 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 34 35 43 43 58 35 52 29 56 59 50 56 46 54 39 33 41 31 51 39 O O O O O O O O O O O O O O O O O O O O -9.235 2.00 164 A 16.27 6.42 6.16 5.26 4.27 2.76 2.68 2.65 2.40 2.30 2.19 2.16 2.09 1.91 1.85 1.71 1.61 1.56 1.54 1.35 1.31 1.28 1.23 1.23 1.23 1.10 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 P:x P:y P:x P:z P:y P:x P:y P:z P:z P:x P:x P:y P:x P:z P:z P:x P:x P:x P:x P:x P:x P:x P:z P:y P:y 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 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 42 34 30 39 32 59 42 53 32 54 49 62 60 59 34 46 50 39 34 51 35 44 45 36 50 53 45 58 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 -9.188 2.00 165 A 23.32 6.36 6.21 4.06 3.00 2.77 2.24 2.12 2.04 2.01 1.84 1.55 1.52 1.48 1.45 1.37 1.35 1.30 1.28 1.28 1.27 1.23 1.23 1.22 1.18 1.08 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 1 P:y P:x P:x P:z P:y P:x P:x P:z P:y P:z P:z P:x P:z P:z P:y P:y P:y P:x P:y P:x P:y P:x P:z P:y 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 -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 32 42 46 34 64 35 55 40 30 59 49 49 56 46 46 34 48 38 61 56 50 34 30 65 38 32 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 -9.165 2.00 166 A 6.50 6.16 5.31 4.85 4.14 3.98 3.37 3.32 3.14 3.09 2.85 2.31 2.20 2.13 2.12 1.96 1.77 1.68 1.67 1.66 1.62 1.47 1.46 1.42 1.35 1.31 1.26 1.22 1.20 1.11 1.08 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:y P:x P:x P:z P:y P:x P:z P:z P:z P:z P:y P:y P:y P:x P:x P:x P:y P:y P:y P:x P:z P:y P:z P:x P:y P:y P:y P:z P:z P:z 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 -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 32 34 42 34 44 60 39 37 30 52 61 63 36 50 62 59 39 35 55 45 46 52 38 30 64 29 48 53 59 60 62 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 O -9.131 2.00 167 A 9.95 8.39 8.29 4.84 3.69 3.63 3.44 3.33 3.06 2.77 2.62 2.62 2.04 2.02 1.75 1.74 1.55 1.33 1.31 1.29 1.26 1.21 1.20 1.16 1.12 1.10 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 P:y P:x P:y P:z P:z P:x P:y P:y P:z P:x P:z P:y P:x P:z P:x P:z P:x P:x P:z P:x P:z P:x P:z P:y P:y 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 -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 34 42 62 39 37 34 42 40 40 62 34 41 63 45 29 60 44 51 30 30 42 37 62 44 29 63 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 -9.096 2.00 168 A 7.34 6.82 5.58 4.53 3.32 2.62 2.54 2.53 2.49 2.39 2.37 2.36 2.03 1.99 1.96 1.92 1.88 1.83 1.77 1.76 1.73 1.71 1.66 1.56 1.46 1.45 1.45 1.36 1.35 1.29 1.16 1.16 1.15 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 1 1 1 1 1 1 1 P:x P:y P:z P:x P:z P:x P:x P:y P:x P:y P:y P:z P:y P:z P:z P:z P:z P:z P:z P:y P:x P:y P:x P:y P:x P:y P:x P:z P:z P:y P:y P:x 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 -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 1.33 1.33 60 61 33 55 58 31 48 58 41 63 65 41 62 31 63 36 30 45 55 33 62 31 58 48 54 51 45 46 37 52 54 63 56 29 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 O O -9.036 2.00 169 A 20.21 8.66 4.63 4.40 4.16 3.96 3.88 3.87 3.32 2.12 2.07 1.85 1.73 1.47 1.46 1.46 1.41 1.31 1.30 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 P:y P:z P:x P:z P:y P:z P:z P:y P:z P:x P:x P:z P:y P:x P:x P:y P:y P:x P:y 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 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 51 33 35 31 47 65 49 41 34 51 36 59 46 49 44 65 62 39 33 O O O O O O O O O O O O O O O O O O O O O -9.010 2.00 170 A 29.30 6.16 4.02 3.87 3.44 3.14 3.05 2.33 2.24 2.09 1.95 1.66 1.66 1.52 1.49 1.44 1.36 1.35 1.30 1.10 1.06 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:z P:y P:y P:x P:y P:x P:z P:x P:x P:y P:x P:y P:x P:x P:z P:x P:y P:z 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 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 49 44 49 44 35 30 52 60 48 53 41 41 53 34 33 46 40 34 32 44 31 50 O O O O O O O O O O O O O O O O O O O O O O -8.934 2.00 171 A 10.63 6.33 5.13 4.63 4.22 3.79 3.68 3.37 2.88 2.63 2.37 2.24 2.19 1.99 1.96 1.94 1.71 1.70 1.44 1.43 1.42 1.40 1.40 1.33 1.30 1.28 1.23 1.12 1.07 1.06 1.06 1.05 1.02 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:y P:y P:z P:x P:y P:x P:x P:x P:y P:x P:x P:z P:y P:z P:z P:z P:y P:x P:z P:y P:x P:z P:z P:z P:z P:z P:y P:z P:z 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 -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 1.33 48 31 36 31 53 63 35 51 29 36 62 61 45 40 30 51 56 49 54 38 59 63 60 58 37 38 61 62 49 60 45 61 38 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 O -8.902 2.00 172 A 11.99 7.56 4.51 4.02 3.70 3.68 3.45 3.38 3.10 2.87 2.73 2.60 2.38 2.17 2.08 1.94 1.88 1.82 1.66 1.48 1.45 1.42 1.40 1.40 1.23 1.14 1.08 1.08 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 1 1 1 P:y P:y P:x P:x P:y P:x P:z P:z P:z P:y P:z P:z P:z P:y P:x P:x P:y P:y P:x P:z P:x P:x P:z P:z P:x P:y 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 -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 55 61 55 61 58 60 55 54 30 60 61 60 36 63 48 36 29 41 53 40 59 37 37 48 35 30 52 56 45 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 -8.893 2.00 173 A 8.47 6.66 5.04 4.34 4.25 3.92 3.62 2.99 2.85 2.77 2.48 2.47 2.28 2.13 2.11 2.08 2.00 1.93 1.89 1.81 1.67 1.56 1.50 1.45 1.28 1.25 1.22 1.18 1.17 1.17 1.13 1.08 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 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:x P:y P:y P:z P:z P:y P:z P:x P:z P:x P:y P:y P:x P:z P:y P:z P:y P:z P:y P:x P:y P:x P:x P:z P:z 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 -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 1.33 41 39 59 39 56 49 52 61 40 33 46 58 60 48 37 41 40 52 49 59 56 62 41 33 40 58 29 53 31 37 29 45 63 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 O -8.846 2.00 174 A 13.13 11.98 6.80 6.33 4.27 3.64 3.56 2.99 2.70 2.56 2.54 2.35 2.32 1.81 1.42 1.42 1.40 1.34 1.25 1.19 1.18 1.17 1.12 1.10 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:y P:z P:x P:x P:z P:x P:y P:z P:x P:z P:y P:x P:z P:x P:z P:y P:z P:x P:x P:x P:z P:z 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 -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 40 52 37 40 52 49 53 41 60 34 48 30 36 63 44 59 43 40 30 35 43 41 52 37 34 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 -8.829 2.00 175 A 11.18 8.58 7.15 6.47 6.45 5.37 4.73 2.95 2.66 2.56 2.17 2.11 1.97 1.84 1.75 1.72 1.49 1.39 1.33 1.26 1.25 1.18 1.14 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:x P:x P:x P:z P:x P:z P:y P:y P:z P:y P:x P:y P:z P:x P:x P:z P:y 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 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 29 48 29 31 63 40 45 45 31 62 53 48 46 41 30 39 37 48 39 49 39 54 37 O O O O O O O O O O O O O O O O O O O O O O O -8.724 2.00 176 A 10.63 7.89 7.15 5.38 5.13 4.07 3.44 3.22 3.19 3.15 3.15 2.42 2.39 2.24 2.22 2.13 2.10 1.94 1.84 1.79 1.41 1.34 1.28 1.20 1.09 1.02 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 P:x P:z P:x P:x P:x P:x P:x P:y P:z P:z P:x P:z P:x P:y P:x P:z P:z P:z P:z P:y P:z P:z P:y P:y P:y 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 -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 55 37 60 36 45 53 59 48 53 61 30 63 58 62 61 60 36 54 45 29 40 49 59 30 43 53 29 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 -8.705 2.00 177 A 12.02 5.86 5.80 4.47 3.66 3.44 3.11 3.02 2.78 2.68 2.53 2.15 2.13 2.07 2.04 1.96 1.92 1.88 1.84 1.64 1.57 1.54 1.53 1.48 1.47 1.42 1.29 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 P:x P:x P:x P:z P:z P:x P:x P:y P:x P:x P:y P:x P:z P:z P:x P:y P:y P:x P:y P:z P:x P:x P:y P:z 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 -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 53 36 41 59 31 30 55 30 38 29 61 49 39 40 48 63 53 39 39 48 60 56 52 53 40 54 59 52 33 35 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 -8.673 2.00 178 A 15.59 12.08 8.77 6.32 4.42 3.98 3.43 2.70 2.51 2.32 1.95 1.91 1.64 1.57 1.47 1.39 1.38 1.21 1.20 1.19 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:z P:y P:y P:x P:x P:y P:y P:y P:z P:z P:x P:z P:y P:x 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 -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 63 37 37 62 45 60 45 46 63 39 59 61 59 54 40 39 56 52 55 60 O O O O O O O O O O O O O O O O O O O O -8.636 2.00 179 A 12.04 5.96 5.46 5.36 4.25 4.11 4.02 3.92 3.69 2.90 2.59 2.37 2.21 1.99 1.96 1.95 1.84 1.84 1.79 1.65 1.51 1.34 1.32 1.31 1.25 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 P:x P:x P:y P:x P:y P:x P:z P:y P:y P:z P:x P:y P:z P:z P:z P:z P:z P:y P:y P:z P:x P:y P:z P:y 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 -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 37 41 60 38 31 48 30 55 38 58 59 56 33 36 59 49 56 58 30 63 31 61 60 37 53 55 61 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 -8.575 2.00 180 A 17.03 11.13 8.20 5.02 4.32 3.85 3.50 3.08 2.95 2.53 2.08 1.98 1.93 1.76 1.70 1.56 1.45 1.44 1.43 1.42 1.32 1.23 1.17 1.13 1.09 1.07 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 1 P:z P:y P:y P:y P:y P:z P:y P:x P:x P:y P:x P:z P:y P:z P:y P:x P:x P:z P:y P:x P:x P:y 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 -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 59 56 46 59 39 54 61 51 61 40 46 40 38 51 36 35 55 56 52 53 52 55 40 39 60 48 63 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 -8.503 2.00 181 A 11.81 10.47 7.72 6.13 4.89 4.18 2.96 2.78 2.64 2.51 2.12 2.04 1.88 1.84 1.80 1.66 1.51 1.37 1.29 1.26 1.06 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:z P:x P:x P:y P:y P:y P:x P:z P:x P:x P:z P:y P:y P:y P:y P:y P:z P:z P:y P:z 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 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 38 37 38 46 56 46 59 48 41 38 39 30 40 55 36 60 61 31 48 54 58 O O O O O O O O O O O O O O O O O O O O O O -8.421 2.00 182 A 9.33 8.18 6.98 6.81 5.99 4.93 4.39 3.11 2.92 2.90 2.63 2.57 2.37 2.31 2.20 2.17 2.10 1.89 1.69 1.59 1.56 1.47 1.38 1.32 1.28 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 P:x P:z P:x P:y P:z P:x P:y P:x P:z P:x P:x P:y P:x P:y P:y P:z P:x P:x P:y P:y P:x P:y P:z P:z 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 -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 38 53 37 46 37 39 39 48 49 63 52 37 55 40 61 60 29 49 60 55 59 58 63 61 45 40 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 -8.387 2.00 183 A 10.74 9.42 9.30 7.50 6.38 5.51 3.57 3.55 3.43 3.00 2.95 2.54 2.52 1.85 1.67 1.30 1.22 1.20 1.16 1.15 1.11 1.08 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 P:x P:z P:z P:y P:x P:x P:z P:x P:y P:x P:y P:y P:z P:y P:x P:x P:z P:x P:x P:y 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 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 37 53 37 38 38 60 59 53 60 48 37 58 60 59 58 36 55 59 63 56 57 55 62 O O O O O O O O O O O O O O O O O O O O O O O -8.304 2.00 184 A 27.59 15.13 6.25 5.39 5.00 4.40 3.80 2.94 2.88 2.37 2.25 2.15 1.79 1.54 1.26 1.22 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:y P:z P:z P:x P:x P:z P:x P:z P:x P:x 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 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 55 53 60 60 30 60 37 53 37 30 54 55 31 55 56 O O O O O O O O O O O O O O O O -4.321 0.00 185 A 27.57 15.12 6.38 5.40 3.87 3.77 3.65 3.33 2.99 2.54 2.32 1.91 1.81 1.65 1.08 1.02 1.01 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 D:xy D:xz P:x P:z D:xz D:yz P:z P:y D:xy D:z2 P:x D:yz D:xz D:z2 P:z P:z D:z2 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.33 1.00 0.00 1.00 1.33 1.33 1.00 4 4 51 33 1 6 51 33 4 4 41 4 4 1 31 59 6 Mo Mo O O Mo Mo O O Mo Mo O Mo Mo Mo O O Mo -4.200 0.00 186 A 32.51 4.02 3.78 3.46 3.39 3.15 2.94 2.75 2.57 2.54 2.52 1.97 1.88 1.76 1.71 1.61 1.51 1.43 1.36 1.20 1.02 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:z2 P:x D:z2 D:xy D:x2-y2 D:xy P:y D:x2-y2 D:xz P:y D:x2-y2 D:z2 P:x D:yz P:y P:y P:x P:y P:x P:x -3.809 -3.809 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 8 3 35 9 3 8 7 39 9 3 35 3 7 39 7 32 46 42 52 49 50 Mo Mo O Mo Mo Mo Mo O Mo Mo O Mo Mo O Mo O O O O O O -4.071 0.00 187 A 14.21 5.16 4.72 4.03 4.02 3.78 3.27 2.58 2.34 2.10 2.07 2.06 2.04 2.00 1.83 1.75 1.74 1.57 1.40 1.36 1.33 1.27 1.27 1.13 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:x2-y2 D:xz P:x D:xz D:xy D:xy D:z2 D:xz D:z2 D:yz D:yz D:z2 D:xy D:z2 P:x D:xz D:yz D:z2 D:yz D:x2-y2 P:y P:z P:z P:y D:x2-y2 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -9.877 -3.809 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.33 1.00 8 6 47 4 4 7 7 5 9 4 7 4 3 3 35 3 6 6 8 8 39 47 58 35 3 Mo Mo O Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo Mo Mo Mo O O O O Mo -4.023 0.00 188 A 6.54 6.40 5.12 5.08 4.60 4.12 3.84 3.74 3.16 2.63 2.49 2.36 2.13 2.13 2.10 2.00 1.95 1.90 1.83 1.62 1.52 1.27 1.26 1.06 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 D:x2-y2 D:x2-y2 D:xy D:xz P:x D:z2 D:xz D:xz P:y D:xy P:x D:z2 P:z D:x2-y2 D:xz D:yz D:yz D:yz D:z2 D:x2-y2 P:y D:xz P:y P:z P:z P:y -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 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7.10 6.62 5.62 5.35 5.23 5.17 4.56 3.87 3.53 2.51 2.10 1.81 1.77 1.70 1.67 1.53 1.16 1.12 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:xz D:yz D:xz P:y D:xz D:yz D:x2-y2 P:y D:yz P:y P:x D:xz D:x2-y2 P:x P:x P:y P:z P:x P:z -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -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 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 5 3 5 3 8 50 4 8 4 54 1 47 47 9 7 54 44 44 48 42 49 Mo Mo Mo Mo Mo O Mo Mo Mo O Mo O O Mo Mo O O O O O O -3.720 0.00 191 A 18.97 12.78 5.90 5.67 5.10 4.74 4.23 4.06 4.06 3.70 3.46 2.14 1.72 1.12 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 D:z2 D:yz D:x2-y2 P:z P:y P:z D:xy D:yz P:z D:yz P:y D:z2 D:yz D:z2 D:xz D:xz P:z -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 4.032 4.032 -3.809 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 0.00 0.00 1.00 1.00 1.00 1.33 4 1 4 47 47 31 3 8 48 3 50 4 1 3 1 4 51 Mo Mo Mo O O O Mo Mo O Mo O Mo Mo Mo Mo Mo O -3.701 0.00 192 A 10.28 8.41 7.84 7.26 4.61 3.55 2.86 2.85 2.82 2.79 2.78 2.58 2.14 2.10 2.10 2.05 2.01 1.28 1.20 1.15 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 2 2 1 D:xz D:x2-y2 D:z2 D:yz D:xy P:z D:z2 D:xz D:xz P:y P:x P:z D:xz P:x P:y P:z D:yz D:yz P:z D:xy D:xz D:z2 P:y -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 4.032 4.032 -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 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.00 0.00 0.00 1.33 5 5 3 9 3 54 4 3 8 54 50 40 9 54 50 50 1 3 47 4 5 3 64 Mo Mo Mo Mo Mo O Mo Mo Mo O O O Mo O O O Mo Mo O Mo Mo Mo O -3.600 0.00 193 A 14.94 9.26 5.00 4.64 4.03 3.83 2.80 2.40 2.38 2.36 2.16 1.80 1.67 1.66 1.58 1.43 1.43 1.30 1.28 1.22 1.14 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:xy P:x P:y D:yz D:xy P:y D:yz D:z2 P:x D:xz D:z2 D:xz D:yz P:y D:xz D:x2-y2 D:z2 D:xz D:x2-y2 P:x P:x D:xz -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 8 7 3 44 50 3 7 63 5 4 63 9 8 8 8 35 3 5 7 5 2 35 42 2 Mo Mo Mo O O Mo Mo O Mo Mo O Mo Mo Mo Mo O Mo Mo Mo Mo Mo O O Mo -3.489 0.00 194 A 14.52 14.07 7.30 4.54 3.95 3.69 3.24 2.97 2.00 1.73 1.58 1.54 1.50 1.49 1.49 1.29 1.27 1.25 1.17 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:yz P:y P:x D:yz P:x P:y P:y D:z2 P:x D:xz P:x D:x2-y2 D:xz D:xy P:x D:yz D:x2-y2 P:z D:xy D:xy -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 -9.877 4.032 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1.33 0.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 8 7 8 63 44 7 63 44 35 8 37 8 35 7 7 8 39 6 2 39 7 3 Mo Mo Mo O O Mo O O O Mo O Mo O Mo Mo Mo O Mo Mo O Mo Mo -3.421 0.00 195 A 11.56 8.24 6.81 4.67 4.26 3.50 2.99 2.97 2.89 2.61 2.31 2.02 1.83 1.55 1.37 1.32 1.31 1.28 1.28 1.25 1.24 1.24 1.21 1.16 1.08 1.05 1 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 D:z2 D:yz D:xz P:x P:z D:xy P:y D:yz D:xz D:yz D:xz P:y D:z2 P:z D:z2 P:x D:x2-y2 D:z2 D:xy D:xz P:y D:x2-y2 P:z P:z D:yz D:xy -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 4.032 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 3 8 5 50 54 3 44 5 8 6 9 50 6 52 7 46 3 3 5 3 34 9 49 50 3 9 Mo Mo Mo O O Mo O Mo Mo Mo Mo O Mo O Mo O Mo Mo Mo Mo O Mo O O Mo Mo -3.352 0.00 196 A 9.89 5.82 5.38 5.31 4.56 4.50 3.78 3.32 2.70 2.61 2.47 2.25 1.71 1.53 1.32 1.31 1.21 1.20 1.07 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:x2-y2 D:x2-y2 D:yz D:yz P:y D:xz D:xy D:xz P:z P:y P:x D:z2 P:y D:z2 D:xy D:x2-y2 P:x D:x2-y2 D:x2-y2 P:y P:y -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -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 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 8 7 3 7 3 44 9 9 1 52 50 50 3 63 9 7 5 29 4 6 52 62 Mo Mo Mo Mo Mo O Mo Mo Mo O O O Mo O Mo Mo Mo O Mo Mo O O -3.287 0.00 197 A 10.58 7.84 6.42 6.12 4.65 3.53 2.98 2.65 2.09 2.04 1.95 1.87 1.74 1.56 1.41 1.37 1.34 1.33 1.27 1.23 1.22 1.12 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 D:yz D:yz D:xz D:xy P:y D:xy D:x2-y2 P:z D:yz D:xy P:z D:xz P:x D:z2 P:z P:y P:x D:yz D:x2-y2 D:xy D:x2-y2 D:xz P:y -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 6 5 1 4 56 7 5 54 8 5 31 8 41 6 59 46 54 4 6 3 2 6 59 Mo Mo Mo Mo O Mo Mo O Mo Mo O Mo O Mo O O O Mo Mo Mo Mo Mo O -3.215 0.00 198 A 15.75 10.22 6.28 4.28 4.00 2.76 2.65 2.31 2.17 2.15 1.96 1.93 1.75 1.55 1.55 1.51 1.51 1.50 1.37 1.32 1.23 1.22 1.17 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 D:yz D:z2 D:xy P:x P:y D:yz D:xy P:z D:xz D:xz D:z2 P:y D:yz P:z D:x2-y2 P:y D:z2 P:z D:x2-y2 P:y D:z2 P:z P:x P:y D:xy -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.33 0.00 1.33 1.00 1.33 0.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 6 7 7 63 56 5 4 37 6 5 6 59 6 54 2 63 7 59 7 60 9 60 47 62 6 Mo Mo Mo O O Mo Mo O Mo Mo Mo O Mo O Mo O Mo O Mo O Mo O O O Mo -3.134 0.00 199 A 22.31 6.26 3.79 3.60 3.45 3.25 2.91 2.61 2.53 2.07 1.77 1.76 1.76 1.72 1.44 1.31 1.30 1.24 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xz P:z D:yz D:xz D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:y D:yz P:z D:xz D:xz D:yz P:y D:xz P:x -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 0.00 1.00 1.33 1.00 1.33 1 31 8 5 4 6 5 2 6 1 58 6 41 4 1 5 44 8 41 Mo O Mo Mo Mo Mo Mo Mo Mo Mo O Mo O Mo Mo Mo O Mo O -3.101 0.00 200 A 18.61 15.30 10.03 4.48 3.06 2.73 2.69 2.13 2.11 2.10 1.88 1.76 1.74 1.26 1.19 1.11 1.11 1.03 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 D:xy P:y D:xz D:yz D:yz D:x2-y2 P:y P:x D:xy D:x2-y2 P:y P:x D:z2 D:yz D:xz P:z D:x2-y2 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 4.032 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 1.00 1.00 1.33 1.00 1.00 1.00 0.00 1.33 1.33 0.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.00 6 6 58 1 5 9 6 60 58 6 7 56 59 9 8 5 52 1 Mo Mo O Mo Mo Mo Mo O O Mo Mo O O Mo Mo Mo O Mo -2.991 0.00 201 A 11.41 10.83 5.07 4.19 3.70 3.18 2.90 2.75 2.51 2.08 1.85 1.81 1.74 1.47 1.47 1.47 1.45 1.43 1.32 1.31 1.26 1.14 1.12 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 D:x2-y2 D:z2 D:x2-y2 D:yz D:yz D:x2-y2 P:x D:xz D:z2 D:x2-y2 P:x D:yz P:x D:z2 P:z P:y P:z P:x P:z P:x D:xy D:xz D:z2 D:xy -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 2 5 1 9 5 9 30 1 7 4 53 1 41 1 54 30 46 48 31 52 5 4 8 7 Mo Mo Mo Mo Mo Mo O Mo Mo Mo O Mo O Mo O O O O O O Mo Mo Mo Mo -2.918 0.00 202 A 18.96 5.93 4.51 3.59 3.21 2.91 2.81 2.53 2.45 2.31 2.26 2.23 1.89 1.73 1.57 1.54 1.47 1.43 1.37 1.23 1.15 1.11 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 P:x D:z2 D:yz D:yz P:x D:x2-y2 D:z2 P:y P:y D:x2-y2 D:xy D:xz P:z D:z2 D:xy D:yz D:x2-y2 P:x D:x2-y2 P:z -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -3.809 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.00 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.33 2 1 30 4 9 5 53 9 7 30 41 2 7 2 31 2 6 1 4 52 6 48 Mo Mo O Mo Mo Mo O Mo Mo O O Mo Mo Mo O Mo Mo Mo Mo O Mo O -2.807 0.00 203 A 18.73 9.53 8.82 4.60 3.87 3.40 3.30 2.40 2.17 2.03 1.59 1.46 1.44 1.43 1.28 1.26 1.04 1.04 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 D:xz D:z2 P:z P:x D:z2 P:z D:x2-y2 D:xz D:x2-y2 P:z D:yz D:yz D:x2-y2 D:yz P:x D:xz D:z2 D:z2 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 4.032 1.00 1.00 1.33 1.33 1.00 1.33 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.00 0.00 6 6 58 56 4 56 5 6 6 61 2 7 1 1 47 4 7 6 Mo Mo O O Mo O Mo Mo Mo O Mo Mo Mo Mo O Mo Mo Mo -2.787 0.00 204 A 12.62 10.89 5.72 4.49 4.36 4.24 3.97 3.75 3.59 3.59 2.49 2.39 1.67 1.52 1.30 1.28 1.26 1.18 1.11 1.09 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 D:yz D:yz D:xz P:z D:z2 D:yz P:z P:y D:x2-y2 P:y D:xz D:xy D:x2-y2 D:yz D:yz P:y P:z P:x D:z2 P:z P:x D:x2-y2 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 0.00 0.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 2 1 2 48 4 9 53 41 9 38 1 2 4 2 1 52 30 53 8 40 38 5 Mo Mo Mo O Mo Mo O O Mo O Mo Mo Mo Mo Mo O O O Mo O O Mo -2.737 0.00 205 A 7.63 6.30 4.51 3.86 3.74 3.72 3.38 3.35 3.20 3.18 3.13 2.75 2.38 2.13 2.06 1.98 1.86 1.84 1.70 1.42 1.34 1.33 1.19 1.15 1.14 1.13 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 D:yz D:x2-y2 D:z2 D:x2-y2 P:y D:yz D:x2-y2 P:y D:z2 P:z D:yz D:xz P:y D:xz D:xy D:z2 D:yz P:x D:z2 P:z P:z D:yz P:y D:yz P:x D:xz -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 9 5 9 3 61 2 7 63 7 40 5 2 29 9 7 6 6 54 5 53 46 8 38 7 34 8 Mo Mo Mo Mo O Mo Mo O Mo O Mo Mo O Mo Mo Mo Mo O Mo O O Mo O Mo O Mo -2.728 0.00 206 A 11.69 8.39 4.45 4.23 3.52 3.45 2.91 2.86 2.71 2.51 2.47 1.93 1.89 1.78 1.68 1.60 1.56 1.46 1.43 1.39 1.30 1.23 1.12 1.08 1.00 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 D:z2 D:z2 D:yz D:yz D:x2-y2 D:yz D:xz P:z D:xy P:z P:x P:y D:xz D:yz P:z P:z D:z2 D:xy D:x2-y2 P:y D:x2-y2 P:x P:y P:y P:z -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 7 9 5 9 9 2 1 34 7 52 63 63 3 1 54 48 7 5 2 52 1 62 61 29 55 Mo Mo Mo Mo Mo Mo Mo O Mo O O O Mo Mo O O Mo Mo Mo O Mo O O O O -2.659 0.00 207 A 12.51 7.83 7.62 5.99 5.44 3.46 2.90 2.89 2.30 2.24 2.23 1.97 1.72 1.62 1.57 1.45 1.35 1.15 1.15 1.13 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:x2-y2 D:yz D:xz D:z2 D:yz P:y P:z P:z P:x P:z P:y P:y D:x2-y2 P:y D:x2-y2 D:xz D:x2-y2 D:z2 P:z D:x2-y2 D:xz D:x2-y2 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -3.809 -3.809 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.00 1.00 9 2 2 9 1 52 34 53 38 48 40 38 5 41 6 3 9 4 29 8 1 4 Mo Mo Mo Mo Mo O O O O O O O Mo O Mo Mo Mo Mo O Mo Mo Mo -2.594 0.00 208 A 12.62 10.19 8.10 4.73 4.25 3.91 3.08 2.99 2.55 2.04 1.95 1.84 1.77 1.64 1.53 1.44 1.42 1.15 1.13 1.11 1.11 1.11 1.09 1.06 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 P:x D:xy D:yz D:z2 P:z P:x D:z2 D:xy D:xz D:xz P:z D:xz D:z2 D:z2 P:y P:x P:y D:xz D:x2-y2 P:z P:z P:y -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 4.032 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 9 3 34 9 3 3 52 50 6 7 9 5 40 1 5 7 50 29 52 3 5 32 50 40 Mo Mo O Mo Mo Mo O O Mo Mo Mo Mo O Mo Mo Mo O O O Mo Mo O O O -2.559 0.00 209 A 16.39 7.30 5.75 4.62 3.97 3.52 3.06 2.93 2.82 2.54 2.39 1.96 1.79 1.61 1.54 1.38 1.20 1.17 1.11 1.06 1.06 1.05 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:x D:z2 P:y P:x P:y D:yz D:x2-y2 D:z2 P:x D:z2 P:y D:xy P:y P:y P:y D:yz P:x D:x2-y2 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 4.032 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 4.032 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 0.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1 2 9 5 48 5 36 30 31 1 1 4 31 1 52 1 41 40 55 5 53 2 Mo Mo Mo Mo O Mo O O O Mo Mo Mo O Mo O Mo O O O Mo O Mo -2.282 0.00 210 A 9.27 9.21 8.00 5.42 3.28 3.12 2.63 2.49 2.43 2.32 2.14 2.13 1.86 1.86 1.71 1.42 1.40 1.27 1.18 1.15 1.15 1.13 1.09 1.08 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 D:yz D:xz D:x2-y2 D:x2-y2 D:xz D:xz D:z2 P:z D:z2 P:x D:xy P:z P:y P:z D:z2 D:yz S D:yz D:x2-y2 P:y P:x P:x D:xz P:x D:xz -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -26.243 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 2.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 5 5 5 9 7 1 6 46 7 61 9 52 40 55 9 8 61 7 7 52 58 62 8 34 6 Mo Mo Mo Mo Mo Mo Mo O Mo O Mo O O O Mo Mo O Mo Mo O O O Mo O Mo -2.025 0.00 211 A 26.32 9.44 6.77 6.60 5.34 3.82 2.95 2.72 2.52 2.46 2.18 1.94 1.88 1.27 1.22 1.16 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 D:xz P:z D:yz P:z D:xy P:x P:z D:x2-y2 D:z2 D:xy D:z2 D:yz D:xz D:x2-y2 P:x D:xy P:y D:xz -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 4.032 4.032 -3.809 -9.877 -3.809 -9.877 -3.809 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 1.00 1.33 1.00 2 30 2 39 2 38 38 1 2 5 5 2 2 2 30 8 38 8 Mo O Mo O Mo O O Mo Mo Mo Mo Mo Mo Mo O Mo O Mo -1.929 0.00 212 A 16.85 10.51 7.12 5.86 4.68 3.99 3.35 3.10 2.82 2.53 2.40 2.21 2.07 1.84 1.57 1.19 1.17 1.12 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:x2-y2 D:z2 D:xy P:x P:y D:xz P:x D:z2 P:y D:xz D:yz D:yz D:x2-y2 P:y P:z P:z D:x2-y2 P:x -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 1.33 1 5 5 48 55 2 31 8 36 6 2 1 1 31 30 55 9 61 Mo Mo Mo O O Mo O Mo O Mo Mo Mo Mo O O O Mo O -1.163 0.00 213 A 16.85 10.13 6.54 6.33 6.29 2.94 2.37 1.94 1.82 1.82 1.33 1.23 1.19 1.19 1.14 1.06 1.02 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:x2-y2 D:xy D:z2 P:y P:z D:x2-y2 D:x2-y2 P:x D:yz D:z2 S P:y D:xz S S P:z D:xy P:z P:x -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -6.641 -9.877 -3.809 -26.243 -26.243 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 2.00 2.00 1.33 1.00 1.33 1.33 3 3 3 9 42 29 4 9 32 9 1 11 64 4 34 42 50 9 42 33 Mo Mo Mo Mo O O Mo Mo O Mo Mo H O Mo O O O Mo O O -1.053 0.00 214 A 14.06 7.25 6.10 6.07 4.04 3.71 3.65 2.98 2.97 2.17 1.82 1.73 1.64 1.62 1.50 1.34 1.32 1.28 1.24 1.22 1.16 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:x2-y2 D:xz D:xz P:x D:z2 D:yz D:z2 D:z2 D:yz D:x2-y2 S P:z D:xz P:y D:yz P:y D:x2-y2 S P:x D:xz P:y D:xy -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -26.243 -9.877 -3.809 -9.877 -3.809 -9.877 -3.809 -6.641 -9.877 4.032 -9.877 -3.809 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.33 0.00 1.33 1.00 4 4 6 33 6 3 4 1 6 3 56 61 5 51 4 42 5 19 61 6 41 3 Mo Mo Mo O Mo Mo Mo Mo Mo Mo O O Mo O Mo O Mo H O Mo O Mo -0.785 0.00 215 A 9.50 7.87 6.01 4.28 3.76 2.71 2.55 2.17 1.92 1.85 1.84 1.49 1.34 1.30 1.29 1.29 1.25 1.13 1.06 1.05 1.04 1.04 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 D:z2 D:xz D:z2 P:z D:z2 D:z2 D:z2 P:x D:xz D:yz P:x P:x D:x2-y2 D:yz P:z D:xy D:xz S D:yz D:xy P:z D:x2-y2 D:x2-y2 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -6.641 -3.809 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 8 3 3 50 2 1 9 50 7 9 61 44 3 4 44 5 5 18 8 9 38 7 4 Mo Mo Mo O Mo Mo Mo O Mo Mo O O Mo Mo O Mo Mo H Mo Mo O Mo Mo -0.681 0.00 216 A 8.23 6.51 4.68 4.20 4.09 3.88 3.48 2.83 2.39 2.32 1.76 1.66 1.60 1.59 1.58 1.52 1.39 1.29 -1.16 1.07 1.07 1.07 1.06 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 D:z2 D:xy S D:xy D:xz D:yz D:z2 D:xz P:x D:z2 S P:z D:xy D:xz D:z2 D:xy D:xy D:x2-y2 D:xy P:z D:yz P:y S -3.809 -3.809 1.117 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -4.066 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 4.032 -9.877 -3.809 -9.877 -6.641 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.33 1.00 1.33 1.00 1 8 5 1 7 4 2 3 31 5 5 50 4 5 3 2 9 7 5 47 2 47 18 Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo O Mo Mo Mo Mo Mo Mo Mo O Mo O H -0.438 0.00 217 A 10.25 7.85 7.27 4.11 2.79 2.61 2.43 2.43 2.40 2.21 2.17 2.07 2.03 1.89 1.80 1.62 1.60 1.38 1.24 1.21 1.20 1.18 1 1 1 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:z2 S D:xy D:z2 P:y S D:xy D:xz P:x P:z P:z D:x2-y2 D:xy P:x P:y P:y D:xz P:z D:z2 D:yz -3.809 -3.809 -3.809 1.117 -3.809 -3.809 -9.877 -4.066 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.00 4 5 1 5 8 9 51 5 2 3 61 36 29 7 4 54 54 47 7 47 3 7 Mo Mo Mo Mo Mo Mo O Mo Mo Mo O O O Mo Mo O O O Mo O Mo Mo -0.354 0.00 218 A 6.69 6.60 5.86 5.22 3.34 3.11 3.01 2.79 2.56 2.23 1.97 -1.95 1.64 1.42 1.41 1.38 1.32 1.31 1.30 1.18 1.16 1.14 1.12 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 3 1 D:x2-y2 D:yz D:xz D:z2 D:xy D:yz D:xy D:z2 P:y P:y P:x S P:x P:x D:xz S D:z2 P:y P:z P:z D:xy P:y P:y S P:z -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -4.066 -9.877 -9.877 -3.809 -4.066 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 1.117 -9.877 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.00 1.33 7 7 7 2 8 4 1 9 45 61 29 5 61 62 3 9 1 29 38 61 4 47 48 8 29 Mo Mo Mo Mo Mo Mo Mo Mo O O O Mo O O Mo Mo Mo O O O Mo O O Mo O -0.296 0.00 219 A 9.38 8.79 8.09 6.97 6.19 5.61 5.40 4.68 -4.31 4.11 3.97 3.62 -3.60 3.59 -2.29 2.21 2.17 2.01 1.97 1.96 1.85 1.59 1.53 1.52 1.50 1.43 -1.36 -1.34 -1.26 1.15 1.06 3 3 3 3 2 3 3 3 2 2 2 3 2 2 3 1 2 2 1 2 1 1 1 1 1 1 2 1 2 2 1 S S S S S S S S S S S S S S S S S S S S D:x2-y2 D:yz S D:z2 D:xz S S S S S D:z2 1.117 1.117 1.117 1.117 -4.066 1.117 1.117 1.117 -4.066 -4.066 -4.066 1.117 2.836 -4.066 1.117 -6.641 -4.066 2.836 -6.641 2.836 -3.809 -3.809 -6.641 -3.809 -3.809 -6.641 2.836 -6.641 2.836 2.836 -3.809 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 3 8 7 2 3 9 4 1 5 8 7 6 26 2 5 15 4 15 23 23 7 7 19 2 7 20 17 26 13 19 8 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo Mo H Mo H H H Mo Mo H Mo Mo H H H H H Mo -0.172 0.00 220 A 10.39 7.10 5.87 4.80 4.59 4.51 3.76 -3.70 2.89 2.80 2.39 2.38 2.38 2.27 2.06 1.92 1.88 1.63 1.62 1.58 1.46 1.40 1.33 1.25 -1.17 1.13 1.12 1.07 1.03 1.03 1.01 1 1 3 1 1 2 2 3 2 3 1 1 1 1 3 1 1 1 1 3 1 2 1 1 2 1 1 1 2 1 2 D:xy D:z2 S D:xy D:z2 S S S S S P:x P:y P:x D:yz S D:yz P:y P:y P:z S D:x2-y2 P:x D:yz S S S D:x2-y2 S S P:y S -3.809 -3.809 1.117 -3.809 -3.809 -4.066 -4.066 1.117 -4.066 1.117 -9.877 -9.877 -9.877 -3.809 1.117 -3.809 -9.877 -9.877 -9.877 1.117 -3.809 -0.074 -3.809 -6.641 -4.066 -6.641 -3.809 -26.243 -4.066 -9.877 2.836 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.33 1.33 1.33 1.00 0.00 1.00 1.33 1.33 1.33 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.33 0.00 2 2 4 5 5 1 4 5 8 1 53 30 54 7 8 5 54 53 38 2 2 5 2 18 5 28 7 53 6 61 28 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O Mo Mo Mo O O O Mo Mo Mo Mo H Mo H Mo O Mo O H -0.140 0.00 221 A 9.81 9.35 7.01 6.85 5.17 4.61 4.40 4.20 3.09 2.57 2.36 2.22 1.87 1.78 1.72 1.70 1.65 1.63 1.52 1.46 -1.33 1.26 1.26 1.25 1.18 1.14 1.12 -1.10 1.07 1.06 2 3 1 1 2 3 1 1 2 1 3 2 2 1 1 1 1 1 3 2 2 1 1 1 2 2 1 2 1 2 S S D:z2 S S S D:xy S S D:xy S S S D:z2 S S P:z P:z S S S D:z2 P:x S S S P:y P:z D:xz S -4.066 1.117 -3.809 -6.641 2.836 1.117 -3.809 -6.641 2.836 -3.809 1.117 -4.066 -4.066 -3.809 -6.641 -6.641 -9.877 -9.877 1.117 2.836 -4.066 -3.809 -9.877 -6.641 -4.066 2.836 -9.877 -0.074 -3.809 -4.066 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.00 0.00 1.00 1.00 1.33 1.00 1.00 0.00 1.33 0.00 1.00 1.00 3 3 8 15 15 4 8 20 20 2 1 4 1 2 23 21 44 36 6 23 5 9 46 28 2 28 53 8 8 7 Mo Mo Mo H H Mo Mo H H Mo Mo Mo Mo Mo H H O O Mo H Mo Mo O H Mo H O Mo Mo Mo -0.026 0.00 222 A 22.57 18.25 5.24 4.46 4.02 3.87 3.59 2.81 2.70 -2.26 2.12 2.09 1.80 1.77 -1.61 1.56 1.53 1.49 1.43 1.37 -1.27 1.22 -1.17 1.15 -1.05 1.03 3 2 1 2 3 1 1 1 3 2 3 2 1 1 2 1 1 2 1 2 3 1 2 1 2 2 S S D:z2 S S S D:yz P:z S S S S S D:xy S S D:xy S S S S D:xz P:z D:z2 S S 1.117 -4.066 -3.809 -4.066 1.117 -6.641 -3.809 -9.877 1.117 -4.066 1.117 2.836 -6.641 -3.809 -4.066 -6.641 -3.809 2.836 -6.641 -4.066 1.117 -3.809 -0.074 -3.809 2.836 2.836 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.33 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 4 4 8 8 8 19 4 44 3 6 9 19 23 2 1 21 5 23 28 9 1 3 4 9 26 21 Mo Mo Mo Mo Mo H Mo O Mo Mo Mo H H Mo Mo H Mo H H Mo Mo Mo Mo Mo H H 0.097 0.00 223 A 28.49 22.69 8.64 7.28 4.18 4.04 3.88 3.85 3.77 3.77 -3.61 3.31 3.08 3.07 2.98 -2.96 2.89 2.86 2.46 -2.43 -1.89 1.35 -1.34 -1.23 -1.08 -1.02 1.02 3 2 3 2 1 1 3 2 3 3 3 2 2 3 1 2 1 2 2 2 2 2 2 1 2 2 2 S S S S S S S S S S S S S S D:xy S S S S S P:y S S S P:y P:x S 1.117 -4.066 1.117 -4.066 -6.641 -6.641 1.117 2.836 1.117 1.117 1.117 2.836 -4.066 1.117 -3.809 2.836 -6.641 2.836 -4.066 -4.066 -0.074 -4.066 2.836 -6.641 -0.074 -0.074 -4.066 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 7 7 9 9 27 23 6 23 1 8 5 27 6 2 1 25 14 14 8 5 7 1 12 25 9 5 2 Mo Mo Mo Mo H H Mo H Mo Mo Mo H Mo Mo Mo H H H Mo Mo Mo Mo H H Mo Mo Mo 0.143 0.00 224 A 17.03 7.10 6.23 6.12 3.49 3.48 2.99 2.37 2.21 2.14 1.88 1.75 1.52 1.51 1.50 1.40 1.39 1.37 1.30 1.21 1.14 1.10 1.08 1 1 3 1 1 1 1 1 2 2 3 3 1 1 1 2 1 1 1 1 3 2 3 D:xy D:xy S D:xy P:y P:x P:y P:y P:y S S S P:y D:z2 S S S P:y D:z2 S S P:x S -3.809 -3.809 1.117 -3.809 -9.877 -9.877 -9.877 -9.877 -0.074 -4.066 1.117 1.117 -9.877 -3.809 -6.641 2.836 -6.641 -9.877 -3.809 -6.641 1.117 -0.074 1.117 1.00 1.00 0.00 1.00 1.33 1.33 1.33 1.33 0.00 1.00 0.00 0.00 1.33 1.00 1.00 0.00 1.00 1.33 1.00 1.00 0.00 0.00 0.00 1 8 7 2 31 31 48 53 1 7 2 5 30 8 14 14 18 39 1 28 4 1 9 Mo Mo Mo Mo O O O O Mo Mo Mo Mo O Mo H H H O Mo H Mo Mo Mo 0.216 0.00 225 A 7.03 6.73 3.70 3.23 3.17 2.91 2.70 2.63 2.46 2.35 2.14 2.13 2.07 1.83 1.52 1.50 1.33 1.32 1.29 1.22 1.21 1.16 1.14 1.10 1.07 1.06 1.05 1.05 1.03 1 1 1 1 3 1 1 1 2 1 1 2 2 1 1 1 1 1 3 2 1 2 1 1 1 1 1 1 1 D:xy D:xy D:xy D:xy S D:x2-y2 P:y P:y S D:yz D:z2 S S D:xz S S P:x D:xz S S D:z2 S S S P:x P:y P:z D:x2-y2 S -3.809 -3.809 -3.809 -3.809 1.117 -3.809 -9.877 -9.877 -4.066 -3.809 -3.809 -4.066 -4.066 -3.809 -6.641 -6.641 -9.877 -3.809 1.117 2.836 -3.809 2.836 -6.641 -6.641 -9.877 -9.877 -9.877 -3.809 -6.641 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 8 2 6 1 5 6 30 53 5 2 8 6 7 7 23 25 46 3 6 23 5 25 20 22 58 38 46 1 14 Mo Mo Mo Mo Mo Mo O O Mo Mo Mo Mo Mo Mo H H O Mo Mo H Mo H H H O O O Mo H 0.254 0.00 226 A 25.42 24.52 3.67 3.22 3.01 2.88 2.87 2.69 2.65 2.44 2.41 -2.25 2.24 -1.91 -1.74 1.68 1.36 -1.31 -1.21 1.18 1.16 1.15 1.06 1.03 1.03 2 3 2 1 1 1 1 1 2 3 1 2 2 2 3 1 2 2 2 3 1 2 2 1 1 S S S D:xy D:xy S S D:z2 S S D:xy P:y S S S D:x2-y2 S S S S S S S P:z S -4.066 1.117 -4.066 -3.809 -3.809 -6.641 -6.641 -3.809 2.836 1.117 -3.809 -0.074 2.836 2.836 1.117 -3.809 -4.066 2.836 2.836 1.117 -6.641 -4.066 2.836 -9.877 -6.641 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.33 1.00 2 2 4 1 2 15 23 8 15 4 6 2 23 22 5 6 6 13 17 6 28 8 20 44 20 Mo Mo Mo Mo Mo H H Mo H Mo Mo Mo H H Mo Mo Mo H H Mo H Mo H O H 0.448 0.00 227 A 15.09 5.33 4.76 4.30 3.28 3.26 3.16 3.02 2.85 2.07 1.95 1.88 1.76 1.75 1.75 1.69 1.63 1.58 1.48 1.40 1.22 1.20 1.16 1.04 1 1 2 1 3 2 1 1 3 1 1 1 1 2 1 1 2 3 2 1 1 2 1 1 D:xy P:x S D:xz S S D:xz P:x S D:xy P:y D:x2-y2 S S P:y P:z S S P:x D:xy S S P:z S -3.809 -9.877 -4.066 -3.809 1.117 -4.066 -3.809 -9.877 1.117 -3.809 -9.877 -3.809 -6.641 -4.066 -9.877 -9.877 2.836 1.117 -0.074 -3.809 -6.641 -4.066 -9.877 -6.641 1.00 1.33 1.00 1.00 0.00 1.00 1.00 1.33 0.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 1.00 1.00 1.00 1.33 1.00 9 40 1 3 1 6 9 52 6 5 34 9 27 8 40 34 27 8 9 3 20 2 46 18 Mo O Mo Mo Mo Mo Mo O Mo Mo O Mo H Mo O O H Mo Mo Mo H Mo O H 0.498 0.00 228 A 14.12 13.42 8.87 7.46 6.59 4.68 3.12 2.25 2.15 2.15 2.07 2.07 1.65 1.64 1.61 1.50 1.47 1.36 -1.35 1.22 -1.20 -1.19 1.17 1.15 -1.10 1.07 1.04 3 2 2 3 3 2 1 2 1 1 1 1 3 1 2 1 3 1 2 1 2 2 2 1 2 1 1 S S S S S S D:z2 S P:z D:z2 D:xz S S D:xy S D:xy S D:yz P:x D:xy S P:x S S P:z D:z2 P:z 1.117 -4.066 -4.066 1.117 1.117 -4.066 -3.809 -4.066 -9.877 -3.809 -3.809 -6.641 1.117 -3.809 -4.066 -3.809 1.117 -3.809 -0.074 -3.809 2.836 -0.074 2.836 -6.641 -0.074 -3.809 -9.877 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 3 3 1 1 8 8 8 2 44 2 3 18 5 1 4 9 2 4 1 8 21 3 18 28 8 6 46 Mo Mo Mo Mo Mo Mo Mo Mo O Mo Mo H Mo Mo Mo Mo Mo Mo Mo Mo H Mo H H Mo Mo O 0.553 0.00 229 A 6.01 5.72 5.02 3.78 3.70 3.52 3.42 3.02 2.85 2.76 2.75 2.65 2.33 2.08 -1.79 1.77 1.68 1.65 1.62 1.45 1.38 1.36 1.35 1.31 1.26 1.20 1.20 1.19 1.18 1.16 -1.12 1.12 1.11 -1.06 1.06 1 1 1 1 3 1 3 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 D:z2 D:xy D:xz S S D:x2-y2 S S P:z D:xy D:xy S S S P:x S D:xy S P:y D:yz P:y S P:x S D:z2 S S D:x2-y2 P:x D:xz P:x P:z P:y S D:z2 -3.809 -3.809 -3.809 -6.641 1.117 -3.809 1.117 -4.066 -9.877 -3.809 -3.809 2.836 -6.641 -6.641 -0.074 -4.066 -3.809 -6.641 -9.877 -3.809 -9.877 -6.641 -9.877 2.836 -3.809 -4.066 2.836 -3.809 -9.877 -3.809 -0.074 -9.877 -9.877 2.836 -3.809 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.33 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 0.00 1.00 1.00 0.00 1.00 1.33 1.00 0.00 1.33 1.33 0.00 1.00 6 6 7 19 2 6 6 2 56 5 2 19 28 14 4 6 1 10 59 6 53 25 29 28 5 7 25 4 56 4 6 63 54 17 9 Mo Mo Mo H Mo Mo Mo Mo O Mo Mo H H H Mo Mo Mo H O Mo O H O H Mo Mo H Mo O Mo Mo O O H Mo 0.582 0.00 230 A 7.08 5.49 5.40 4.79 4.45 4.17 4.11 3.28 2.70 2.53 2.50 2.45 2.42 2.29 2.27 1.96 1.84 1.84 1.76 1.56 1.54 1.53 1.49 1.31 1.26 -1.26 1.19 1.17 1.09 -1.06 1.04 1.01 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 2 1 1 1 2 1 2 S S D:xz D:yz D:xy D:xz S D:xy P:y P:x D:z2 D:x2-y2 P:x D:z2 D:xz D:xz P:z P:z D:z2 P:y S S S D:xy S P:x S P:z D:x2-y2 P:y P:z S -4.066 1.117 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Mo Mo H H Mo O H Mo Mo O Mo O Mo O Mo Mo Mo Mo Mo Mo Mo O 0.824 0.00 233 A 6.43 5.66 5.50 5.45 5.42 5.10 4.51 4.15 3.11 2.45 2.39 2.02 1.86 1.83 1.68 1.65 1.47 1.46 1.41 -1.32 1.31 1.31 1.24 1.18 1.15 1.15 1.12 1.10 1.10 1.07 -1.07 1.04 1.03 -1.01 1 2 3 1 1 1 2 1 2 3 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 D:z2 S S S S S S D:z2 S S S D:z2 D:yz P:z S P:z S S P:z P:y S P:x D:x2-y2 S D:xy S D:xz S P:x D:xy P:y D:yz S P:y -3.809 -4.066 1.117 -6.641 -6.641 -6.641 2.836 -3.809 2.836 1.117 -4.066 -3.809 -3.809 -9.877 2.836 -9.877 -6.641 2.836 -9.877 -0.074 -4.066 -9.877 -3.809 -6.641 -3.809 -6.641 -3.809 2.836 -9.877 -3.809 -0.074 -3.809 -4.066 -0.074 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.33 0.00 1.33 1.00 0.00 1.33 0.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 0.00 1.33 1.00 0.00 1.00 1.00 0.00 2 3 3 18 23 14 23 6 14 6 6 8 7 61 18 38 19 22 56 2 5 39 4 22 1 25 6 16 56 9 7 6 9 1 Mo Mo Mo H H H H Mo H Mo Mo Mo Mo O H O H H O Mo Mo O Mo H Mo H Mo H O Mo Mo Mo Mo Mo 0.875 0.00 234 A 5.82 3.91 3.70 3.67 3.60 3.16 3.12 2.45 2.27 2.19 2.16 2.10 -1.87 1.78 1.68 1.66 1.63 1.56 1.55 1.53 1.50 1.50 1.49 1.47 1.45 1.42 1.29 1.21 1.16 1.12 1.12 1.11 1.09 1.07 1.01 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 3 1 2 1 1 1 1 1 3 1 2 2 2 1 1 1 D:z2 D:xz S D:xy S D:z2 D:z2 S S D:yz S D:yz P:y D:xy P:z D:xy P:y D:xy P:z S D:z2 S S P:z D:xz P:z P:y S D:yz S S S P:x S P:y -3.809 -3.809 -6.641 -3.809 -4.066 -3.809 -3.809 -6.641 2.836 -3.809 -6.641 -3.809 -0.074 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 1.117 -3.809 -4.066 -6.641 -9.877 -3.809 -9.877 -9.877 1.117 -3.809 2.836 -4.066 2.836 -9.877 -6.641 -9.877 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 1.00 1.33 1.00 1.33 1.00 1.33 0.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 0.00 1.00 0.00 1.00 0.00 1.33 1.00 1.33 5 7 15 8 9 1 6 18 15 7 14 4 3 1 63 7 53 5 61 1 2 8 12 55 9 41 54 7 5 11 3 26 54 11 46 Mo Mo H Mo Mo Mo Mo H H Mo H Mo Mo Mo O Mo O Mo O Mo Mo Mo H O Mo O O Mo Mo H Mo H O H O 0.926 0.00 235 A 9.96 9.69 7.39 6.79 5.35 4.67 4.56 4.06 3.00 2.90 2.87 -2.74 2.65 2.49 2.46 2.28 2.03 1.87 1.83 -1.63 1.57 1.54 -1.37 1.36 1.35 -1.32 1.29 1.24 1.20 1.06 1.05 -1.04 2 3 2 1 2 1 1 1 1 2 1 2 1 1 3 3 2 2 1 2 1 1 2 1 1 2 2 1 2 2 1 2 S S S D:xy S D:xy S D:xz P:x S S P:y S D:yz S S S S P:x P:y D:z2 P:y P:x S S P:y S P:x S P:x D:xy S -4.066 1.117 -4.066 -3.809 -4.066 -3.809 -6.641 -3.809 -9.877 2.836 -6.641 -0.074 -6.641 -3.809 1.117 1.117 2.836 2.836 -9.877 -0.074 -3.809 -9.877 -0.074 -6.641 -6.641 -0.074 -4.066 -9.877 -4.066 -0.074 -3.809 2.836 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1.33 0.00 1.00 1.00 0.00 1.00 1.33 1.00 0.00 1.00 0.00 9 9 3 9 7 8 15 9 52 15 28 3 19 9 7 3 28 19 40 8 2 46 4 14 18 9 2 46 1 9 6 11 Mo Mo Mo Mo Mo Mo H Mo O H H Mo H Mo Mo Mo H H O Mo Mo O Mo H H Mo Mo O Mo Mo Mo H 0.991 0.00 236 A 17.42 14.66 9.78 6.82 4.46 4.45 4.01 3.71 3.35 3.09 2.99 2.96 2.80 -2.49 -2.33 2.28 -2.13 -1.98 -1.97 1.80 1.77 1.72 1.65 1.54 -1.54 1.47 1.46 1.29 1.28 -1.09 -1.07 1.03 1.01 2 3 2 2 2 3 3 1 1 1 1 1 1 2 2 2 3 2 2 1 1 1 2 1 2 2 3 1 1 3 3 1 1 S S S S S S S D:z2 D:xy D:x2-y2 S D:xz S P:z P:y S S P:y S P:z S D:yz S D:xy P:x S S D:xy P:y S S D:z2 P:z -4.066 1.117 -4.066 -4.066 -4.066 1.117 1.117 -3.809 -3.809 -3.809 -6.641 -3.809 -6.641 -0.074 -0.074 2.836 1.117 -0.074 -4.066 -9.877 -6.641 -3.809 2.836 -3.809 -0.074 -4.066 1.117 -3.809 -9.877 1.117 1.117 -3.809 -9.877 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.33 0.00 0.00 1.00 1.33 6 6 9 1 7 9 1 1 6 6 27 7 28 4 3 27 7 7 5 41 15 4 28 7 6 3 3 8 59 5 4 2 63 Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H Mo H Mo Mo H Mo Mo Mo O H Mo H Mo Mo Mo Mo Mo O Mo Mo Mo O Sep06-2023 02:10:05 Nodes: 1 Procs: 1 Sep06-2023 02:10:05 Nodes: 1 Procs: 1 0 Sep06-2023 02:10:05 Nodes: 1 Procs: 1 Sep06-2023 02:10:06 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Sep06-2023 02:10:07 Nodes: 1 Procs: 1 Sep06-2023 02:10:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep06-2023 02:10:09 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1