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17.76 9.98 9.63 6.74 6.48 5.84 5.11 4.92 4.19 3.80 3.44 3.19 3.12 2.18 2.09 -1.70 1.68 1.54 1.40 1.32 1.30 1.29 -1.03 1.02 2 1 2 2 1 1 1 1 1 1 2 2 2 1 2 3 2 1 2 1 2 2 3 2 P:x D:yz P:x P:x D:x2-y2 D:z2 D:xy D:x2-y2 P:y D:xz P:y P:y P:z P:x P:x S P:y D:z2 P:x D:xy S P:y S P:x -7.014 -4.493 -7.014 -7.014 -4.493 -4.493 -4.493 -4.493 -9.088 -4.493 -7.014 -7.014 -7.014 -9.088 -7.014 5.346 -7.014 -4.493 -7.014 -4.493 -17.267 -7.014 5.346 -7.014 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 0.80 2.00 1.33 0.00 1.33 8 2 10 9 1 2 2 2 12 2 5 3 10 12 7 10 6 1 5 1 10 7 8 3 S W S S W W W W O W S S S O S S S W S W S S S S -1.183 0.00 100 A 21.54 8.88 7.09 6.79 6.61 5.68 5.18 4.98 4.82 3.44 2.95 2.53 2.52 1.97 1.61 -1.47 1.47 1.41 1.38 1.31 -1.28 1.19 1.14 1.11 -1.05 1.01 -1.01 1 2 2 1 2 2 1 1 2 1 1 1 2 1 2 3 2 2 2 2 3 2 2 1 2 2 2 D:xz P:x P:x P:x P:x P:y D:x2-y2 D:z2 P:y D:xz D:x2-y2 D:yz P:y D:yz P:z S P:y P:x S P:z S P:x P:x P:z D:x2-y2 P:x P:x 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-1.13 1.06 1.03 -1.02 3 1 3 2 2 2 3 1 2 3 2 2 1 2 3 3 2 2 2 3 3 2 3 2 2 2 3 S D:xy S S P:x S S D:z2 P:x P:x S P:y S P:y S S D:z2 D:xy S S P:y P:z P:x D:z2 P:y P:z S 1.231 -4.493 1.231 -5.689 -7.014 -5.689 5.346 -4.493 -7.014 3.474 2.470 -7.014 -6.494 -7.014 5.346 5.346 4.055 4.055 -17.267 5.346 3.474 -7.014 3.474 4.055 -7.014 -7.014 5.346 0.00 0.80 0.00 2.00 1.33 2.00 0.00 0.80 1.33 0.00 0.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.33 0.00 0.00 1.33 1.33 0.00 2 2 1 2 7 1 4 1 3 7 13 9 13 4 5 7 1 2 4 10 9 4 3 2 8 10 3 W W W W S W S W S S H S H S S S W W S S S S S W S S S 0.373 0.00 105 A 13.32 11.90 9.44 8.81 8.58 7.93 -6.35 -5.37 4.05 3.63 3.32 3.31 3.17 2.90 2.86 2.75 2.67 2.46 2.35 2.32 2.05 1.83 -1.79 1.78 1.68 -1.62 1.48 1.43 -1.41 1.38 1.28 1.11 1.07 1.06 -1.06 1.04 1.02 -1.00 1 1 1 2 2 2 3 3 1 3 2 2 2 3 2 2 1 3 2 2 2 2 2 2 2 2 1 2 3 2 2 2 1 2 2 3 3 3 D:xy D:xy D:z2 S P:y P:x S S S S P:y S P:y P:y P:x S D:x2-y2 P:x S P:z P:x P:x D:z2 P:y P:z D:xy D:x2-y2 P:z P:x P:y P:x 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3 3 3 3 3 3 2 3 2 2 2 3 3 2 2 3 1 3 2 3 3 2 3 3 1 2 2 2 3 1 S S P:x P:z P:x P:x P:z P:z D:z2 P:z P:x S P:y S P:x P:z D:xy S S P:x P:y P:z P:x S D:xy P:y P:x P:y P:z D:xy 1.231 1.231 3.474 3.474 3.474 3.474 -0.501 3.474 4.055 -0.501 -0.501 5.346 3.474 -5.689 -7.014 3.474 11.667 5.346 -5.689 3.474 3.474 -7.014 3.474 5.346 11.667 -7.014 -7.014 -7.014 3.474 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.33 0.00 0.00 0.00 2.00 0.00 0.00 1.33 0.00 0.00 0.00 1.33 1.33 1.33 0.00 0.00 2 1 6 5 9 10 2 6 2 1 1 6 3 1 6 8 4 3 2 4 8 6 5 9 8 8 8 3 3 3 W W S S S S W S W W W S S W S S S S W S S S S S S S S S S S 2.308 0.00 109 A 17.27 10.83 9.81 8.67 -6.35 5.71 5.65 5.61 5.13 4.91 4.87 -4.42 3.92 3.30 2.71 2.67 -2.63 2.58 2.58 2.44 2.17 -2.14 2.07 1.85 1.68 1.68 1.49 -1.27 3 3 3 3 3 2 3 3 3 2 3 3 2 3 2 3 3 3 3 2 2 2 3 3 3 2 3 3 P:y P:y P:y P:y S P:x P:y P:x P:x P:y P:y S P:y P:y D:z2 P:z S P:y P:z P:z P:z S P:x P:z P:z P:x S S 3.474 3.474 3.474 3.474 5.346 -0.501 3.474 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4.24 3.91 3.82 3.44 3.42 3.09 2.92 2.34 2.32 2.02 1.92 1.63 1.52 1.27 1.05 1 1 1 1 1 1 2 2 2 2 1 1 2 2 1 2 2 2 2 2 P:y P:z P:x D:yz D:yz P:y P:z P:z P:y P:z D:x2-y2 P:x P:x P:y D:xz P:y P:x P:z P:z P:y -9.088 -9.088 -9.088 -4.493 -4.493 -9.088 -7.014 -7.014 -7.014 -7.014 -4.493 -9.088 -7.014 -7.014 -4.493 -7.014 -7.014 -7.014 -7.014 -7.014 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 12 11 11 2 1 11 6 4 9 10 1 12 7 3 1 5 5 7 9 4 O O O W W O S S S S W O S S W S S S S S -8.581 1.00 73 A 22.99 12.60 9.06 8.48 5.13 4.84 3.74 3.30 2.97 2.88 2.65 2.09 1.94 1.56 1.16 1.06 1.04 1.01 1.00 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 2 2 2 P:y P:x D:yz P:x D:xz P:z D:yz D:xy P:y P:y P:y P:z D:z2 P:z D:xy P:z P:x P:z P:z -9.088 -9.088 -4.493 -9.088 -4.493 -9.088 -4.493 -4.493 -7.014 -7.014 -7.014 -7.014 -4.493 -7.014 -4.493 -7.014 -7.014 -7.014 -7.014 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 12 12 2 11 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4 1 10 10 11 12 S O S S S W S S O S S S S S W S S O O -5.898 1.00 86 A 23.50 13.58 7.71 6.84 6.80 6.49 5.29 2.98 2.67 2.28 2.09 1.89 1.76 1.52 1.43 1.38 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 P:z P:z P:y P:y P:z P:y P:x P:z P:x P:y P:x D:yz D:x2-y2 P:x D:x2-y2 P:x -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -4.493 -4.493 -9.088 -4.493 -7.014 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 7 8 3 7 5 10 5 6 9 9 8 1 1 12 2 10 S S S S S S S S S S S W W O W S -5.637 1.00 87 A 26.51 11.29 8.92 8.52 5.22 4.85 3.97 3.09 2.90 2.48 2.27 2.23 1.44 1.28 1.12 1.03 2 2 2 2 2 2 2 2 1 2 1 2 1 2 2 2 P:z P:x P:z P:z P:z P:z P:y P:y P:x P:x D:xz P:x D:z2 P:x P:y P:y -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -7.014 -9.088 -7.014 -4.493 -7.014 -4.493 -7.014 -7.014 -0.501 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.00 3 5 7 4 5 6 7 10 11 6 1 3 1 9 8 1 S S S S S S S S O S W S W S S W -5.347 1.00 88 A 21.09 15.72 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2 1 2 2 4 12 3 1 1 8 5 1 6 6 7 4 4 W W S S W W W W W W S O S W W S S W S S S S S -0.438 0.00 102 A 23.14 7.86 6.40 5.76 5.48 4.06 3.57 3.54 3.09 2.20 2.11 2.08 -1.99 1.79 1.76 1.38 1.33 1.30 1.23 -1.19 1.16 1.14 1.13 1.12 1.06 1.06 1 1 2 1 2 3 1 1 2 1 2 1 3 2 2 2 2 2 2 2 1 2 2 3 3 2 D:z2 D:xz P:z P:z P:z S D:z2 D:xy P:z D:xz P:y D:yz S P:z P:y P:x S S P:x S D:xy S P:z S P:x P:x -4.493 -4.493 -0.501 -9.088 -7.014 1.231 -4.493 -4.493 -7.014 -4.493 -7.014 -4.493 5.346 -7.014 -7.014 -7.014 -5.689 2.470 -7.014 -5.689 -4.493 -17.267 -7.014 1.231 3.474 -7.014 0.80 0.80 0.00 1.33 1.33 0.00 0.80 0.80 1.33 0.80 1.33 0.80 0.00 1.33 1.33 1.33 2.00 0.00 1.33 2.00 0.80 2.00 1.33 0.00 0.00 1.33 2 1 2 12 6 2 1 2 7 2 6 1 6 8 7 5 1 13 4 2 1 6 9 1 7 7 W W W O S W W W S W S W S S S S W H S W W S S W S S -0.196 0.00 103 A 11.35 6.48 5.82 5.58 5.15 5.00 4.94 4.91 4.78 4.76 4.64 4.55 4.48 4.34 3.98 3.74 2.84 2.84 -2.76 2.58 -2.57 2.56 2.46 2.28 1.97 -1.86 1.81 -1.78 1.74 -1.72 1.65 -1.35 1.23 1.13 -1.03 3 2 2 2 2 1 2 1 1 3 2 1 2 1 1 2 2 2 3 2 3 2 2 2 2 3 1 3 2 3 1 2 2 3 3 S S P:y P:z P:x D:z2 S S D:xy S S D:yz P:x D:z2 D:xy P:y P:x P:x P:x P:z S P:x P:z P:z P:z P:z P:z S P:z P:x D:x2-y2 D:z2 P:x P:x P:z 1.231 -5.689 -7.014 -7.014 -7.014 -4.493 2.470 -6.494 -4.493 1.231 -5.689 -4.493 -7.014 -4.493 -4.493 -7.014 -7.014 -7.014 3.474 -7.014 5.346 -7.014 -0.501 -7.014 -7.014 3.474 -9.088 5.346 -7.014 3.474 -4.493 4.055 -7.014 3.474 3.474 0.00 2.00 1.33 1.33 1.33 0.80 0.00 1.00 0.80 0.00 2.00 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 1.33 0.00 1.33 1.33 0.00 1.33 0.00 1.33 0.00 0.80 0.00 1.33 0.00 0.00 1 2 9 8 8 2 13 13 1 2 1 2 10 1 2 10 3 5 8 3 6 7 2 10 9 8 12 3 7 10 1 2 9 3 3 W W S S S W H H W W W W S W W S S S S S S S W S S S O S S S W W S S S 0.029 0.00 104 A 17.56 17.22 15.18 13.39 12.62 10.00 -7.21 -4.71 4.70 4.62 4.61 4.03 3.55 3.29 -3.26 -2.65 2.35 -2.32 -2.07 -1.68 -1.41 1.38 -1.19 1.17 1.17 1.09 1.08 1.07 1.05 -1.01 1 3 2 2 3 2 3 3 1 2 2 2 2 1 3 2 2 2 3 3 3 2 2 1 2 2 2 2 2 4 D:xy S S P:x S S S P:x D:z2 P:y P:x P:y S S S D:xy S D:z2 S S P:y P:y D:z2 D:x2-y2 P:y P:z P:z P:z P:y S -4.493 1.231 -5.689 -7.014 1.231 -5.689 5.346 3.474 -4.493 -7.014 -7.014 -7.014 2.470 -6.494 5.346 4.055 -17.267 4.055 5.346 5.346 3.474 -7.014 4.055 -4.493 -7.014 -7.014 -7.014 -7.014 -7.014 15.259 0.80 0.00 2.00 1.33 0.00 2.00 0.00 0.00 0.80 1.33 1.33 1.33 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.33 0.00 0.80 1.33 1.33 1.33 1.33 1.33 0.00 2 2 2 7 1 1 4 7 1 9 3 4 13 13 7 2 4 1 5 10 9 3 2 1 8 4 9 10 10 2 W W W S W W S S W S S S H H S W S W S S S S W W S S S S S W 0.498 0.00 105 A 16.18 12.11 9.52 8.60 8.40 8.35 -7.41 -5.88 4.54 3.58 3.07 3.05 3.00 2.91 2.89 2.79 2.64 2.62 2.61 2.23 -2.14 2.05 -1.93 1.93 1.81 1.64 1.39 1.28 1.28 1.25 -1.13 -1.13 -1.00 1 1 2 2 1 2 3 3 3 1 3 2 2 2 3 2 2 2 2 1 2 2 2 2 2 1 2 1 2 2 4 3 3 D:xy D:z2 S P:x D:xy P:y S S S S P:y P:y S S P:x P:x S P:z P:y D:x2-y2 D:z2 P:x D:xy P:y P:z D:x2-y2 P:x P:z P:x P:z S P:x P:z -4.493 -4.493 -5.689 -7.014 -4.493 -7.014 5.346 5.346 1.231 -6.494 3.474 -7.014 2.470 -17.267 3.474 -7.014 -17.267 -7.014 -7.014 -4.493 4.055 -7.014 4.055 -7.014 -7.014 -4.493 -7.014 -9.088 -0.501 -7.014 15.259 3.474 3.474 0.80 0.80 2.00 1.33 0.80 1.33 0.00 0.00 0.00 1.00 0.00 1.33 0.00 2.00 0.00 1.33 2.00 1.33 1.33 0.80 0.00 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.00 1.33 0.00 0.00 0.00 1 1 1 5 2 3 5 3 1 13 3 4 13 3 5 3 5 6 7 2 1 4 1 6 5 1 8 11 1 3 1 4 5 W W W S W S S S W H S S H S S S S S S W W S W S S W S O W S W S S 0.744 0.00 106 A 53.71 36.56 17.56 8.96 -6.31 -6.25 6.10 5.40 -4.69 -4.59 -4.09 -2.89 -2.66 -2.47 2.00 1.86 1.68 -1.67 1.55 -1.54 1.48 -1.32 1.28 -1.17 -1.11 -1.03 2 3 2 1 3 3 2 3 3 3 2 3 3 4 1 2 2 3 3 3 2 2 3 2 3 2 S S S S P:x S S S S P:x D:z2 S S S D:x2-y2 P:x P:y S P:x S P:z P:x P:x P:z P:z P:z -5.689 1.231 -5.689 -6.494 3.474 5.346 2.470 1.231 5.346 3.474 4.055 5.346 5.346 15.259 -4.493 -7.014 -7.014 5.346 3.474 5.346 -7.014 -0.501 3.474 -0.501 3.474 -0.501 2.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 2 2 1 13 3 8 13 1 7 4 2 9 6 2 2 3 3 10 7 5 8 1 8 1 8 2 W W W H S S H W S S W S S W W S S S S S S W S W S W 1.154 0.00 107 A 36.94 30.72 18.93 14.35 -6.06 -5.13 -3.25 -3.09 2.64 2.26 -1.51 -1.46 1.44 -1.30 1.25 1.03 1 2 2 3 3 3 3 2 3 3 3 4 3 2 1 3 S S S S S S S P:z P:z P:z P:x S S P:y P:z P:x -6.494 -5.689 2.470 1.231 5.346 5.346 5.346 9.588 3.474 3.474 3.474 15.259 41.412 9.588 -9.088 3.474 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 13 1 13 1 6 5 4 11 5 6 4 1 13 11 11 6 H W H W S S S O S S S W H O O S 2.091 0.00 108 A 12.99 9.48 5.90 5.65 5.53 5.44 5.23 5.02 4.21 4.06 3.84 -2.54 2.44 2.38 2.05 1.87 1.86 -1.76 1.67 1.56 -1.36 -1.30 1.23 1.19 1.19 1.14 1.10 1.05 1.05 1.03 1.01 3 3 3 3 3 3 2 3 2 2 2 3 3 2 2 2 3 3 1 3 3 3 2 2 1 3 2 2 1 3 1 S S P:x P:x P:x P:z P:z P:z P:z D:z2 P:x S P:y S S P:x P:z S D:xy P:x P:y S P:y P:x D:xy P:x P:y P:z D:xy P:y D:xy 1.231 1.231 3.474 3.474 3.474 3.474 -0.501 3.474 -0.501 4.055 -0.501 5.346 3.474 -5.689 -5.689 -7.014 3.474 5.346 11.667 3.474 3.474 5.346 -7.014 -7.014 11.667 3.474 -7.014 -7.014 11.667 3.474 11.667 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.00 0.00 2 1 6 9 10 5 2 6 1 2 1 6 3 2 1 6 8 3 4 5 8 9 3 8 8 4 8 6 7 9 3 W W S S S S W S W W W S S W W S S S S S S S S S S S S S S S S 2.322 0.00 109 A 17.48 10.96 9.19 9.03 -6.49 5.63 5.60 5.41 5.39 5.02 4.96 -4.35 3.83 3.38 2.85 2.62 2.62 -2.48 2.48 2.36 -1.93 1.87 1.75 1.69 1.68 1.67 1.55 -1.16 3 3 3 3 3 3 2 3 3 3 2 3 2 3 3 3 2 3 2 3 2 2 3 3 3 2 3 3 P:y P:y P:y P:y S P:x P:x P:y P:x P:y P:y S P:y P:y P:z P:y D:z2 S P:z P:z S P:z P:x P:z P:z P:x S S 3.474 3.474 3.474 3.474 5.346 3.474 -0.501 3.474 3.474 3.474 -0.501 5.346 -0.501 3.474 3.474 3.474 4.055 5.346 -0.501 3.474 -5.689 -0.501 3.474 3.474 3.474 -7.014 1.231 5.346 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 7 4 3 9 7 8 2 6 7 8 2 4 1 10 7 5 1 3 2 6 1 1 5 3 5 7 2 6 S S S S S S W S S S W S W S S S W S W S W W S S S S W S 2.571 0.00 110 A 12.30 9.83 8.74 7.69 6.81 6.03 -5.74 5.22 4.76 -4.73 3.85 3.72 2.94 2.69 2.57 1.96 -1.92 1.82 1.67 1.46 1.37 1.33 1.31 1.30 1.29 1.28 1.23 1.22 1.19 1.10 3 2 3 3 3 2 3 3 3 3 3 3 1 2 2 3 3 3 2 3 2 3 1 2 3 1 3 3 3 3 P:y P:x P:y P:y P:x P:x S P:x P:x S P:z P:x S P:z P:y P:y S P:x D:z2 P:z P:x P:z D:x2-y2 D:xz P:z D:xy P:y S P:z P:x 3.474 -0.501 3.474 3.474 3.474 -0.501 5.346 3.474 3.474 5.346 3.474 3.474 -6.494 -0.501 -0.501 3.474 5.346 3.474 4.055 3.474 -7.014 3.474 11.667 4.055 3.474 11.667 3.474 1.231 3.474 3.474 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 2 3 10 5 1 3 6 7 8 8 8 13 2 2 7 5 10 1 5 8 3 8 2 10 7 6 2 4 3 S W S S S W S S S S S S H W W S S S W S S S S W S S S W S S 2.669 0.00 111 A 24.54 21.38 7.73 -6.65 6.29 5.08 4.38 4.34 4.27 4.12 3.76 3.69 3.51 3.17 2.79 2.78 2.59 -2.35 -2.30 -2.01 -1.98 1.81 1.55 1.50 -1.27 -1.11 -1.08 1.03 3 3 3 2 2 2 2 3 2 3 3 3 3 2 3 2 3 3 3 3 3 2 3 3 2 3 3 2 P:x P:x P:y S D:z2 D:xz D:x2-y2 P:x D:x2-y2 P:z P:z P:z P:z D:xz P:y P:z P:z S P:x S S P:z P:x P:z S P:x S P:y 3.474 3.474 3.474 -5.689 4.055 4.055 4.055 3.474 4.055 3.474 3.474 3.474 3.474 4.055 3.474 -0.501 3.474 5.346 3.474 5.346 5.346 -0.501 3.474 3.474 24.659 3.474 5.346 -0.501 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 10 4 2 2 1 2 7 1 6 7 5 10 2 8 2 9 4 4 10 6 1 8 8 12 3 9 1 S S S W W W W S W S S S S W S W S S S S S W S S O S S W 2.679 0.00 112 A 14.76 11.68 9.59 7.96 7.91 6.66 5.41 -4.26 4.13 3.97 -3.85 3.78 3.40 -2.88 2.72 2.59 2.58 2.56 -2.32 1.87 -1.83 1.72 1.60 1.39 1.37 1.35 1.29 1.25 1.24 -1.24 -1.18 1.05 1.05 1.03 3 3 3 3 2 2 2 3 3 2 3 3 3 2 2 2 2 2 2 3 3 1 3 3 1 2 3 2 1 3 4 2 3 2 S P:y P:y P:y S S P:y S P:y P:x S P:y P:x D:xz P:z P:x P:z P:y D:z2 P:z S D:xz P:y P:z D:x2-y2 D:x2-y2 P:z S D:z2 S S S S P:x 1.231 3.474 3.474 3.474 -5.689 -5.689 -7.014 5.346 3.474 -0.501 5.346 3.474 3.474 4.055 -0.501 -0.501 -0.501 -7.014 4.055 3.474 5.346 11.667 3.474 3.474 -4.493 4.055 3.474 -17.267 11.667 5.346 15.259 -17.267 1.231 -7.014 0.00 0.00 0.00 0.00 2.00 2.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 2.00 0.00 0.00 0.00 2.00 0.00 1.33 1 3 8 4 2 1 4 3 6 1 4 5 6 1 1 2 2 3 2 7 5 6 7 8 1 1 4 4 4 8 2 3 2 6 W S S S W W S S S W S S S W W W W S W S S S S S W W S S S S W S W S 2.974 0.00 113 A 11.83 10.03 8.26 7.11 6.83 6.07 5.89 5.75 5.65 5.15 5.02 4.13 3.82 3.53 2.50 2.45 -2.01 1.88 -1.86 -1.81 -1.67 1.55 1.52 -1.42 -1.28 1.25 -1.14 1.11 1.11 3 3 3 3 3 3 2 3 3 3 3 3 3 2 3 3 3 3 3 2 2 3 3 2 3 3 3 2 2 P:z P:z P:x P:y P:x P:z D:xy P:y P:y P:z P:z P:x P:z D:xy P:y P:z S P:x S P:z P:z P:y S D:z2 S P:x S D:yz D:xz 3.474 3.474 3.474 3.474 3.474 3.474 4.055 3.474 3.474 3.474 3.474 3.474 3.474 4.055 3.474 3.474 5.346 3.474 5.346 -0.501 -0.501 3.474 1.231 4.055 5.346 3.474 5.346 4.055 4.055 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 4 5 5 4 10 2 4 9 9 7 6 5 1 10 3 10 7 5 1 2 7 1 1 8 9 4 1 2 S S S S S S W S S S S S S W S S S S S W W S W W S S S W W 3.118 0.00 114 A 11.84 10.47 10.44 8.76 7.89 5.75 5.65 5.50 4.95 4.81 3.82 2.80 -2.76 -2.26 2.20 2.20 2.20 2.13 1.91 1.52 1.38 1.36 1.27 -1.11 -1.10 1.08 1.06 1.03 3 3 3 3 3 2 3 3 3 3 2 2 3 3 3 3 3 3 3 3 2 3 3 2 2 3 1 1 P:y P:y P:z P:y P:x D:xy P:y P:z P:x P:z D:xy D:xz S S P:z P:x P:y P:z P:x P:x D:yz S P:x S D:x2-y2 P:z D:yz S 3.474 3.474 3.474 3.474 3.474 4.055 3.474 3.474 3.474 3.474 4.055 4.055 5.346 5.346 3.474 3.474 3.474 3.474 3.474 3.474 4.055 1.231 3.474 2.470 4.055 3.474 11.667 -6.494 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 7 5 9 4 8 1 9 6 9 10 2 2 7 9 7 3 10 8 10 6 2 2 4 13 2 5 6 13 S S S S S W S S S S W W S S S S S S S S W W S H W S S H 3.149 0.00 115 A 22.81 13.43 13.20 9.40 -6.09 5.70 5.18 4.64 4.52 4.17 3.68 3.67 3.13 2.45 -1.76 1.53 1.49 1.32 1.15 1.02 -1.01 -1.01 3 3 3 3 2 2 3 3 3 2 3 2 3 3 3 1 3 1 2 3 3 3 P:y P:x P:z P:y S D:xy P:y P:y P:z D:x2-y2 P:y D:xy S P:y S D:yz P:y D:xy S P:z S S 3.474 3.474 3.474 3.474 -5.689 4.055 3.474 3.474 3.474 4.055 3.474 4.055 1.231 3.474 5.346 11.667 3.474 11.667 -5.689 3.474 5.346 5.346 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 6 5 6 9 1 2 3 7 3 2 5 1 1 10 7 6 8 5 2 4 3 4 S S S S W W S S S W S W W S S S S S W S S S -79.0669 69.1984 11.5072 -79.1916 -6.3615 -0.3237 -84.2380 May23-2017 20:10:25 Nodes: 1 Procs: 1 May23-2017 20:10:26 Nodes: 1 Procs: 1 0 May23-2017 20:10:26 Nodes: 1 Procs: 1 May23-2017 20:10:27 Nodes: 1 Procs: 1 Oxygen (TZ2P, 1s frozen) 0 May23-2017 20:10:29 Nodes: 1 Procs: 1 May23-2017 20:10:30 Nodes: 1 Procs: 1 Sulphur (TZ2P, 1s frozen) 0 May23-2017 20:10:31 Nodes: 1 Procs: 1 May23-2017 20:10:32 Nodes: 1 Procs: 1 Tungsten (TZ2P, 4d frozen) 0 May23-2017 20:10:39 Nodes: 4 Procs: 32 *** (NO TITLE) *** -2 1 -3.05921233 -3.08553833 -3.08840369 -3.09232596 -3.09290605 -3.09329260 -3.09360066 -3.09373943 -3.09400161 -3.09416341 -3.09439902 -3.09464422 -3.09487932 -3.09509620 -3.09526417 -3.09537696 -3.09553704 -3.09567242 -3.09568143 -3.09569081 GEOMETRY CONVERGED