NOSYM -5 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 23:20:41 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 1143.23604 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Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Jun23-2023 23:20:31 1 1 Oxygen TZP t21.Nb ADF 2019 Jun23-2023 23:20:30 1 1 t21.H ADF 2019 Jun23-2023 23:20:29 1 1 Hydrogen TZP 674.15 12.58 703.17 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.303 -6.211 -6.180 -6.145 -6.070 -6.025 -5.998 -5.984 -5.909 -5.761 -2.100 -2.029 -1.772 -1.748 -1.714 -1.544 -1.362 -1.316 -1.201 -1.190 A A A A A A A A A A A A A A A A A A A A 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O H O O O Nb O Nb O H H -1.1085 2.3556 -1.1144 2.3860 -1.1828 -1.1403 -1.1010 -0.9823 -1.0426 -0.8286 -0.8983 -0.9969 -0.9183 -1.1087 -0.9572 2.6272 2.5182 -1.2006 -0.9977 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9.60 8.95 6.15 4.29 3.68 2.65 2.65 2.35 2.33 2.32 2.30 1.93 1.92 1.90 1.46 1.41 1.39 1.39 1.38 1.37 1.31 1.27 1.24 1.12 1.09 1.03 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 P:x P:x P:y P:x D:xy P:x P:y P:y P:z P:y D:yz P:z P:x P:z P:y P:x P:y P:y P:y P:z P:y P:z D:xy D:xy P:z D:xz -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 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 13 14 24 24 31 1 25 11 13 17 28 14 2 24 5 12 18 8 12 23 15 12 29 30 11 32 O O O O Nb O O O O O Nb O O O O O O O O O O O Nb Nb O Nb -9.664 2.00 205 A 9.86 7.59 4.40 3.92 3.41 3.27 3.25 3.25 2.72 2.70 2.50 2.49 2.48 2.15 2.15 2.12 1.63 1.62 1.62 1.57 1.52 1.41 1.33 1.32 1.15 1.11 1.04 1.03 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 P:x P:x P:y P:z P:x P:y D:z2 P:y P:x P:z P:x P:z P:y 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6.53 5.07 4.50 3.50 3.44 3.25 2.78 2.01 1.65 1.60 1.56 1.50 1.48 1.47 1.32 1.19 1.17 1.14 1.13 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 P:y P:x P:z P:y P:z P:x P:x P:x P:y P:z P:z P:z P:z P:y P:z D:z2 P:y P:z P:z P:z D:xz D:z2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 11 25 13 17 12 3 11 17 13 16 23 5 17 16 9 31 9 4 2 14 31 32 O O O O O O O O O O O O O O O Nb O O O O Nb Nb -9.112 2.00 211 A 19.11 6.60 5.23 4.70 3.70 3.15 2.41 2.31 2.25 2.23 1.97 1.88 1.77 1.76 1.73 1.68 1.47 1.47 1.46 1.44 1.36 1.30 1.15 1.05 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 P:x P:z P:x D:xz P:x P:y P:y P:z P:y P:x D:xz P:x P:x D:xy P:z P:y D:xz P:z P:z D:x2-y2 P:y P:y D:z2 P:x -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 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8.78 8.46 6.08 5.53 4.91 4.31 3.13 2.67 2.39 2.02 2.02 2.00 1.89 1.64 1.63 1.55 1.55 1.53 1.41 1.30 1.19 1.13 1.04 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 P:z P:y P:z P:z P:y P:z P:y P:y P:z P:x D:xy P:y P:z D:yz P:z D:z2 P:y D:x2-y2 P:z D:x2-y2 P:x P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 13 23 12 1 4 11 14 18 3 15 31 16 18 31 6 27 1 32 14 33 23 10 5 O O O O O O O O O O Nb O O Nb O Nb O Nb O Nb O O O -8.957 2.00 214 A 6.97 6.70 6.60 5.37 4.10 3.45 3.42 2.89 2.66 2.16 1.99 1.97 1.93 1.81 1.77 1.71 1.55 1.53 1.44 1.40 1.40 1.37 1.32 1.31 1.29 1.15 1.08 1.04 1.03 1.01 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 P:z P:x P:y P:x D:yz P:y D:z2 D:xy P:y P:z P:y P:z D:yz D:x2-y2 P:x P:x P:y P:x D:xy P:y P:x P:y P:z P:y P:z P:z D:xz 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1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 5 25 14 18 16 25 4 21 12 5 29 14 13 33 16 2 3 27 6 23 12 19 27 17 27 30 13 33 20 O O O O O O O O O O Nb O O Nb O O O Nb O O O O Nb O Nb Nb O Nb O -8.714 2.00 217 A 11.80 11.26 8.83 8.47 4.73 3.98 3.47 3.05 2.45 2.35 2.27 2.09 1.89 1.48 1.36 1.34 1.33 1.28 1.27 1.22 1.13 1.07 1.02 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 P:y P:x P:z P:x D:yz P:x P:y P:z P:y P:y P:z D:yz P:x D:yz P:y D:xz P:z P:y P:y P:z P:z D:x2-y2 P:x -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 20 23 8 2 28 25 1 14 2 3 4 31 5 33 18 28 18 23 25 25 2 33 4 O O O O Nb O O O O O O Nb O Nb O Nb O O O O O Nb O -8.623 2.00 218 A 8.84 7.40 6.09 5.93 5.55 5.53 3.99 3.01 2.37 2.36 2.34 2.01 1.95 1.89 1.77 1.55 1.44 1.44 1.34 1.10 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 P:z P:z P:z P:x P:z P:y P:x P:x P:x D:xz P:y P:x P:z P:x P:y D:xy D:z2 P:y P:y P:z P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 3 5 25 16 16 3 4 21 25 33 14 19 11 2 4 33 31 8 16 2 11 O O O O O O O O O Nb O O O O O Nb Nb O O O O -8.491 2.00 219 A 12.05 10.64 6.97 5.46 4.82 4.62 3.97 3.28 3.13 3.02 2.50 2.09 1.93 1.82 1.36 1.34 1.28 1.22 1.19 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 P:z P:x P:x P:y P:z P:x P:x P:z P:x P:y P:y P:y P:y P:y P:x D:xy P:z P:y D:xz P:x D:x2-y2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 11 13 17 1 17 8 20 1 23 11 23 17 24 13 2 28 6 25 28 18 28 O O O O O O O O O O O O O O O Nb O O Nb O Nb -8.392 2.00 220 A 6.30 6.18 5.07 4.57 3.78 3.78 3.67 3.45 3.15 3.07 2.99 2.92 2.78 2.13 2.01 2.00 1.85 1.79 1.78 1.69 1.56 1.41 1.27 1.18 1.17 1.09 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 P:z P:x P:x P:x P:y P:z P:y P:z P:x P:x P:x P:x D:xy P:y P:y P:x D:x2-y2 P:y P:x D:xy P:y P:z P:x D:xz P:x P:z P:y D:xy D:xy -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 11 12 18 13 23 14 21 20 2 15 5 25 32 17 16 16 33 20 11 27 25 3 3 28 1 8 11 28 33 O O O O O O O O O O O O Nb O O O Nb O O Nb O O O Nb O O O Nb Nb -8.271 2.00 221 A 5.54 4.75 4.66 3.99 3.75 3.14 2.84 2.78 2.69 2.63 2.63 2.62 2.44 2.26 2.16 2.09 2.04 1.91 1.88 1.66 1.59 1.54 1.52 1.49 1.38 1.34 1.27 1.26 1.21 1.21 1.14 1.09 1.06 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 P:y P:y P:x P:z P:y P:x P:y P:y D:yz P:y P:y P:x P:z P:z P:y P:z P:x D:xy P:z D:x2-y2 P:z P:x P:z P:y P:z P:x D:z2 P:x P:x P:x P:x P:z D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 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 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 20 3 13 2 9 11 14 17 26 22 6 2 4 11 16 23 23 28 12 30 19 20 5 18 8 12 33 9 18 16 21 14 32 O O O O O O O O Nb O O O O O O O O Nb O Nb O O O O O O Nb O O O O O Nb -8.200 2.00 222 A 6.30 5.82 4.77 4.15 3.38 3.08 2.97 2.93 2.85 2.75 2.72 2.64 2.56 2.53 2.37 2.12 2.09 2.01 1.90 1.87 1.86 1.83 1.49 1.45 1.40 1.36 1.35 1.23 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 P:y P:z P:z P:y P:y P:x D:xz P:x P:z P:x D:xz P:z P:x P:y P:x P:x P:z P:y P:x P:z P:y P:y D:xz P:y P:x P:z D:xy P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 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 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 17 13 17 1 23 16 29 19 2 1 30 4 2 19 20 17 5 3 6 22 6 20 26 12 14 23 27 10 O O O O O O Nb O O O Nb O O O O O O O O O O O Nb O O O Nb O -8.153 2.00 223 A 11.96 4.77 4.55 4.36 3.13 2.88 2.78 2.73 2.67 2.36 2.29 2.14 2.03 1.91 1.85 1.65 1.64 1.64 1.58 1.58 1.56 1.48 1.39 1.21 1.18 1.01 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 P:z P:x D:yz P:y P:z P:y P:z P:y P:z P:y P:x P:y P:x P:y P:x D:yz D:yz P:y P:z P:z D:xz P:y P:x D:xz P:z P:x 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2 12 26 7 18 7 19 29 16 19 3 6 14 1 17 2 8 1 O O Nb O O O O Nb O O O O Nb O O O O O O O O O O -7.999 2.00 225 A 10.48 6.41 4.78 4.36 3.60 3.32 3.26 3.02 2.92 2.71 2.59 2.59 2.17 1.77 1.70 1.61 1.56 1.42 1.41 1.38 1.36 1.28 1.20 1.20 1.13 1.12 1.10 1.09 1.08 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 P:x P:y P:y P:y P:x P:x P:z P:z P:z P:x D:xy P:z D:x2-y2 P:z P:y D:yz D:z2 P:x P:z P:y P:y P:z P:x P:y P:x P:z D:xy D:yz P:z P:z D:z2 P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 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 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 20 4 9 2 7 9 6 12 16 14 26 15 28 1 20 26 32 3 10 18 6 4 25 1 22 7 28 30 19 13 30 13 O O O O O O O O O O Nb O Nb O O Nb Nb O O O O O O O O O Nb Nb O O Nb O -7.958 2.00 226 A 6.97 5.24 5.12 4.48 4.41 3.64 2.99 2.75 2.74 2.71 2.54 2.40 2.05 2.03 1.98 1.98 1.75 1.65 1.64 1.61 1.61 1.56 1.53 1.25 1.21 1.19 1.15 1.14 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 P:x P:y P:x P:z P:x P:y P:y P:z P:y P:x P:y P:x P:y P:y P:z P:y D:xz P:y D:yz P:y P:x P:x D:yz P:x P:x D:xy P:y P:z P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 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 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 14 17 23 1 18 12 5 6 20 10 16 19 15 18 19 9 27 22 31 11 5 16 26 6 20 29 21 11 17 7 O O O O O O O O O O O O O O O O Nb O Nb O O O Nb O O Nb O O O O -7.915 2.00 227 A 6.56 6.38 6.22 4.73 3.89 3.49 3.30 3.22 2.96 2.31 2.16 2.13 2.08 1.99 1.79 1.68 1.66 1.64 1.63 1.53 1.48 1.47 1.46 1.45 1.38 1.33 1.21 1.10 1.03 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 P:y P:x P:z P:z P:x D:z2 P:z P:x P:y P:z P:z P:z P:z P:y P:x P:x P:x D:yz P:z P:y P:z P:y D:z2 P:x P:x P:x P:z P:z D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 19 19 12 19 3 29 17 17 9 21 18 10 6 4 9 8 16 26 13 23 23 22 30 7 21 18 24 20 27 O O O O O Nb O O O O O O O O O O O Nb O O O O Nb O O O O O Nb -7.894 2.00 228 A 8.66 8.27 6.24 5.74 5.15 3.82 3.64 2.64 2.53 2.44 2.40 2.05 1.95 1.90 1.87 1.68 1.67 1.58 1.51 1.37 1.28 1.13 1.12 1.12 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 P:z P:z P:y P:y P:y P:y P:y P:y P:x P:y P:y P:x P:z D:z2 P:y D:yz P:x P:z P:y D:yz P:z D:xy P:y P:z P:z P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 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 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 20 23 5 25 12 2 14 10 23 19 1 5 18 33 4 32 9 2 16 33 19 26 9 15 8 15 O O O O O O O O O O O O O Nb O Nb O O O Nb O Nb O O O O -7.865 2.00 229 A 7.91 7.22 5.94 5.05 5.02 4.32 3.67 3.49 3.29 2.80 2.68 2.39 2.20 1.89 1.81 1.80 1.75 1.63 1.52 1.45 1.40 1.22 1.10 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 P:y P:z P:z P:y P:x P:z P:z P:y P:x D:yz P:x P:y P:z P:z D:z2 P:x P:z D:xz P:x D:z2 P:y P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 9 22 15 12 7 20 10 17 14 26 22 20 12 4 26 20 6 26 25 32 5 18 1 O O O O O O O O O Nb O O O O Nb O O Nb O Nb O O O -7.776 2.00 230 A 9.99 8.46 8.02 6.64 5.47 4.57 4.26 4.12 3.21 2.49 2.23 2.11 2.08 1.91 1.90 1.89 1.60 1.22 1.15 1.12 1.10 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 P:z P:x P:x P:x P:z P:y P:y D:z2 P:y P:y P:z P:y P:x P:x D:x2-y2 P:x P:z P:z D:xz P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 20 22 20 7 22 1 18 26 19 11 8 12 23 2 28 10 12 7 30 12 5 O O O O O O O Nb O O O O O O Nb O O O Nb O O -7.705 2.00 231 A 7.24 6.77 5.26 4.14 3.27 3.20 3.14 2.96 2.96 2.96 2.83 2.40 2.13 2.13 2.12 2.06 2.06 1.94 1.87 1.72 1.64 1.45 1.32 1.26 1.21 1.19 1.08 1.08 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 P:y P:x P:y P:y P:z P:x P:y P:x P:z P:y P:z P:z P:y P:x P:y P:x P:x P:z D:xy P:x P:z D:z2 P:y P:y P:z D:xz D:xy P:y D:x2-y2 P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 19 9 9 4 15 11 20 15 11 1 1 13 12 20 2 6 22 10 32 7 8 29 6 8 20 28 26 14 26 21 O O O O O O O O O O O O O O O O O O Nb O O Nb O O O Nb Nb O Nb O -7.672 2.00 232 A 14.92 6.22 4.97 4.30 3.66 3.64 2.92 2.85 2.84 2.77 2.16 1.87 1.87 1.79 1.69 1.69 1.63 1.62 1.56 1.53 1.41 1.29 1.19 1.10 1.09 1.08 1.07 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 P:z P:z P:x P:x P:y P:x P:x P:y P:y P:x P:y P:x P:y P:x P:x D:yz P:y P:x P:y D:xz D:z2 P:x P:z P:y P:y P:z P:x P:y D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 19 10 22 1 18 7 20 20 14 23 10 5 7 13 11 29 17 17 5 30 26 25 11 19 6 14 8 23 26 O O O O O O O O O O O O O O O Nb O O O Nb Nb O O O O O O O Nb -7.620 2.00 233 A 8.96 6.00 5.24 4.31 3.55 3.50 2.94 2.63 2.47 2.41 2.39 2.25 2.20 2.06 1.84 1.81 1.77 1.75 1.66 1.65 1.53 1.52 1.43 1.38 1.33 1.29 1.21 1.20 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 P:z P:x P:z P:x P:z P:x P:z P:z P:z P:z P:z P:z D:xy P:y P:x P:z P:x P:y P:z P:y P:y P:x D:z2 P:y P:z P:y D:xz P:x P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 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 8 9 19 1 7 12 11 12 14 22 3 15 26 20 11 18 6 4 20 24 2 2 26 8 5 7 32 22 20 18 O O O O O O O O O O O O Nb O O O O O O O O O Nb O O O Nb O O O -7.568 2.00 234 A 10.12 6.79 6.25 5.74 5.22 4.64 3.33 3.29 3.07 2.99 2.94 2.60 2.22 2.04 1.85 1.85 1.68 1.61 1.40 1.32 1.31 1.26 1.19 1.15 1.10 1.07 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:x P:x P:y P:y P:z P:y P:x D:z2 P:x P:z P:z P:x P:y P:y P:z P:z P:y P:x P:y P:z D:x2-y2 P:y P:z D:x2-y2 P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 9 22 21 15 6 20 7 6 26 5 19 18 1 1 17 12 22 2 4 21 7 30 11 16 33 7 O O O O O O O O Nb O O O O O O O O O O O O Nb O O Nb O -7.536 2.00 235 A 11.88 10.44 5.12 4.83 4.10 3.83 3.49 2.73 2.42 2.41 2.34 2.15 2.14 1.55 1.55 1.45 1.42 1.40 1.39 1.31 1.19 1.15 1.14 1.11 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 P:y P:y P:z P:y P:y P:y P:z P:z P:x P:z P:x P:x P:x P:z P:x D:xz P:z P:z P:z D:xz P:x P:z P:y D:xz P:y P:x P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 0.80 1.33 1.33 1.33 9 15 19 19 6 7 21 20 22 25 20 14 6 23 19 26 11 5 6 33 16 7 21 29 11 23 12 O O O O O O O O O O O O O O O Nb O O O Nb O O O Nb O O O -7.475 2.00 236 A 14.48 6.18 5.36 4.97 4.13 3.82 3.22 2.77 2.58 2.56 2.49 2.33 2.18 1.97 1.73 1.64 1.56 1.45 1.41 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:y P:x P:x P:x P:x P:z P:z P:x P:x P:z P:z P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 10 15 6 24 20 18 15 16 14 5 10 18 23 19 3 22 5 20 O O O O O O O O O O O O O O O O O O O -7.437 2.00 237 A 21.13 6.07 6.01 5.43 4.21 4.16 3.57 3.23 2.50 2.48 2.16 1.80 1.72 1.66 1.57 1.54 1.52 1.46 1.45 1.32 1.17 1.10 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 1 P:z P:z P:z P:x P:z P:y P:z P:x P:y P:z P:y P:z P:x D:yz P:z P:x P:y P:y P:y D:yz D:xz D:xy D:x2-y2 P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 10 21 12 20 15 15 25 10 6 6 18 20 15 33 3 19 5 9 20 27 33 28 32 12 O O O O O O O O O O O O O Nb O O O O O Nb Nb Nb Nb O -7.423 2.00 238 A 15.12 5.99 5.76 5.75 5.02 4.39 3.53 3.49 2.74 2.71 2.69 2.32 2.18 2.15 2.12 1.82 1.75 1.56 1.49 1.12 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 2 P:z P:x P:x P:x P:y P:z P:x P:x P:y P:y P:z P:y P:y P:z P:z P:z P:x P:y P:z P:y P:z D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 8 20 18 14 23 16 25 21 21 8 21 6 2 23 14 15 3 19 22 20 13 33 O O O O O O O O O O O O O O O O O O O O O Nb -7.416 2.00 239 A 7.81 6.63 5.09 4.94 4.90 4.82 3.46 3.31 3.26 2.99 2.83 2.61 2.00 1.94 1.93 1.76 1.59 1.59 1.58 1.51 1.35 1.34 1.18 1.17 1.16 1.11 1.11 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 P:x P:y P:y P:z P:y P:y P:x P:y P:z P:z P:y P:y P:z P:z P:x P:y P:y P:z P:z P:x D:x2-y2 P:z D:x2-y2 P:z P:x P:z D:xy P:z P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 1.33 0.80 1.33 1.33 20 6 1 25 5 21 10 23 16 10 10 19 18 2 12 12 24 20 19 13 29 23 33 13 15 17 33 12 25 O O O O O O O O O O O O O O O O O O O O Nb O Nb O O O Nb O O -7.325 2.00 240 A 9.78 9.12 8.40 5.17 4.11 3.78 3.61 3.59 3.06 3.03 2.96 2.66 2.26 2.05 1.56 1.55 1.50 1.25 1.25 1.17 1.16 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:z P:z P:y P:z P:x P:y P:x P:z D:yz P:y P:z P:x P:y P:x P:x P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 19 19 2 14 5 2 2 8 6 18 9 17 29 25 15 18 3 3 16 3 7 O O O O O O O O O O O O O Nb O O O O O O O O -7.290 2.00 241 A 9.50 5.25 4.70 3.85 3.66 3.52 3.27 2.97 2.95 2.86 2.62 2.39 2.30 2.29 2.02 1.73 1.72 1.68 1.58 1.49 1.48 1.39 1.37 1.26 1.18 1.16 1.14 1.08 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 2 1 1 1 1 P:y P:z P:z P:z P:y P:z P:y P:y P:x P:x P:x P:y P:x P:x P:x P:y P:x P:x P:z P:x P:y P:z P:x P:z P:x D:xz P:y P:z P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 10 16 15 6 20 21 7 3 1 25 5 25 20 9 15 14 6 3 3 21 19 4 10 11 12 32 21 8 8 1 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 Nb O O O O -7.277 2.00 242 A 8.47 5.70 5.28 4.78 4.21 4.02 3.81 3.36 3.01 2.73 2.43 2.24 2.18 2.16 2.12 1.85 1.84 1.74 1.73 1.54 1.50 1.50 1.45 1.38 1.31 1.20 1.13 1.12 1.12 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 2 P:x P:z P:z P:z P:z P:x P:x P:z P:y P:x P:y P:z P:x P:y P:y P:z P:y P:z P:y P:x P:y P:z P:x P:z P:y P:z P:x P:y P:z D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 3 20 8 10 5 9 19 2 21 5 7 15 16 14 15 4 16 21 2 10 18 25 21 22 20 19 2 22 23 27 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 Nb -7.244 2.00 243 A 12.52 6.59 6.42 4.19 3.94 3.82 3.02 2.61 2.55 2.54 2.35 2.16 2.02 1.92 1.79 1.67 1.61 1.48 1.32 1.26 1.18 1.17 1.10 1.03 1.03 1.02 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y P:x P:z P:x P:y P:y P:x D:xy P:z P:z P:z P:z P:z P:y P:z P:x P:y P:y D:xz P:y P:y P:z P:x P:z P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 10 6 25 20 10 3 27 10 5 23 15 21 21 25 2 18 23 32 9 19 12 19 19 1 25 O O O O O O O Nb O O O O O O O O O O Nb O O O O O O O -7.170 2.00 244 A 8.92 7.14 6.21 5.78 5.36 4.52 4.22 2.84 2.68 2.57 2.17 2.14 1.77 1.58 1.57 1.56 1.54 1.53 1.50 1.40 1.40 1.36 1.17 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 P:x P:z P:y P:z P:y P:x P:z P:y P:x P:z P:x P:z P:y P:y P:x P:z D:xy P:z P:x D:xz D:xy P:z P:x P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 15 20 20 21 21 6 8 6 19 4 20 22 19 25 8 14 30 6 3 33 32 5 10 7 O O O O O O O O O O O O O O O O Nb O O Nb Nb O O O -7.142 2.00 245 A 9.30 9.13 6.94 6.45 5.87 4.65 4.43 3.35 3.14 2.76 2.16 1.99 1.87 1.62 1.62 1.49 1.48 1.42 1.41 1.38 1.30 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:z P:z P:z P:y P:y D:xy P:x P:x P:y P:z P:y P:y P:x P:x P:x P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 8 19 19 6 10 20 17 3 8 16 33 17 24 7 25 18 21 9 1 13 25 14 O O O O O O O O O O O Nb O O O O O O O O O O O -7.085 2.00 246 A 11.65 8.11 7.46 4.55 4.28 3.63 3.27 2.55 2.47 2.44 2.41 1.91 1.86 1.72 1.42 1.41 1.40 1.36 1.28 1.26 1.25 1.25 1.23 1.22 1.19 1.18 1.07 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 2 2 1 1 P:x P:y P:x P:z P:z P:y P:y P:z P:z P:y P:z P:y P:y P:y P:x P:x P:x P:x P:z P:z P:x P:z P:z P:z D:xz D:yz P:z P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 1.33 8 10 1 6 13 22 9 11 10 8 12 1 14 17 3 11 7 5 25 22 14 15 21 4 28 27 20 19 O O O O O O O O O O O O O O O O O O O O O O O O Nb Nb O O -7.000 2.00 247 A 9.01 6.17 4.79 4.27 4.21 3.58 2.99 2.86 2.77 2.75 2.53 2.51 2.36 2.13 2.00 1.97 1.96 1.94 1.92 1.84 1.63 1.61 1.55 1.52 1.36 1.31 1.21 1.09 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 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:z P:y P:z P:y P:x P:y P:y P:z P:x P:z P:z P:y P:y P:y P:z P:z P:y P:z P:y P:x P:z P:x P:z P:z P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 8 15 16 21 25 23 5 14 24 21 22 21 3 15 19 3 5 6 10 4 15 22 25 17 17 12 8 6 24 23 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 -6.914 2.00 248 A 14.03 6.56 5.71 5.36 5.12 4.10 3.57 3.09 2.87 2.72 2.52 2.40 2.16 2.08 1.95 1.94 1.85 1.81 1.68 1.62 1.18 1.12 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 4 P:y P:z P:y P:x P:y P:z P:y P:x P:y P:x P:z P:y P:x P:y P:z P:x P:y P:y P:x P:z P:z P:x P:z P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -0.671 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 3 14 4 9 25 2 20 20 23 25 23 14 10 24 8 2 21 5 19 18 25 12 10 31 O O O O O O O O O O O O O O O O O O O O O O O Nb -6.898 2.00 249 A 14.25 11.71 7.12 4.50 4.41 3.79 3.60 3.07 2.16 2.12 1.96 1.81 1.77 1.74 1.70 1.65 1.60 1.57 1.46 1.35 1.32 1.32 1.12 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 1 1 1 1 1 P:x P:x P:x P:x P:z P:x P:y P:y P:z P:y P:y P:z P:z P:y P:x P:x P:y P:z P:x P:z P:x P:z P:x P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 24 8 10 21 6 24 10 24 9 3 25 19 21 19 4 6 7 1 10 15 3 18 14 6 18 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 -6.858 2.00 250 A 10.52 9.86 7.08 4.44 3.67 3.65 3.51 3.38 3.16 3.13 2.76 2.07 1.99 1.90 1.87 1.78 1.73 1.53 1.44 1.41 1.33 1.30 1.26 1.19 1.17 1.14 1.14 1.12 1.11 1.03 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 1 1 2 1 1 P:z P:y P:y P:x P:y P:z P:x P:y P:x P:y P:x P:z P:z P:y P:x P:x P:x P:z P:x D:xz P:z P:y P:z P:x P:z P:z P:z D:x2-y2 P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 23 21 14 8 15 8 13 17 5 16 2 10 18 24 17 1 18 25 10 27 24 25 20 12 14 15 19 33 17 2 O O O O O O O O O O O O O O O O O O O Nb O O O O O O O Nb O O -6.762 2.00 251 A 18.99 7.01 4.43 4.34 3.62 3.20 3.15 2.89 2.72 2.71 2.68 2.68 2.25 2.13 2.04 1.96 1.93 1.90 1.57 1.47 1.28 1.21 1.18 1.14 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 P:z P:x P:z P:z P:z P:x P:x P:z P:z P:y P:z P:z P:z P:y P:y P:z P:z P:y P:z P:y P:x P:y P:x P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 8 6 21 24 5 25 11 22 19 7 3 15 5 7 17 10 4 16 23 17 25 18 23 11 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 -6.727 2.00 252 A 20.50 8.39 7.37 4.86 4.80 3.65 3.44 2.96 2.28 2.27 2.25 2.10 1.96 1.87 1.85 1.72 1.53 1.35 1.35 1.25 1.22 1.17 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 P:y P:y P:x P:y P:z P:x P:z P:x P:y P:x P:z P:z P:y P:x P:x P:x P:z P:y P:x P:z P:y P:x P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 22 9 23 23 12 14 2 10 3 5 20 24 24 22 21 18 15 23 7 16 6 9 O O O O O O O O O O O O O O O O O O O O O O O -6.606 2.00 253 A 11.72 6.08 5.62 4.93 4.50 3.97 3.39 3.26 3.26 3.23 2.93 2.85 2.58 2.22 2.19 2.10 2.00 1.87 1.83 1.73 1.55 1.50 1.41 1.30 1.14 1.04 1.02 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 1 P:y P:z P:z P:y P:z P:x P:z P:y P:x P:x P:z P:z P:x P:x P:z P:y P:x D:yz P:y P:x P:x P:x P:x P:x P:y P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 11 6 9 1 8 15 7 2 7 24 14 25 6 25 18 22 26 12 13 15 12 10 23 5 11 9 O O O O O O O O O O O O O O O O O Nb O O O O O O O O O -6.514 2.00 254 A 5.49 5.34 5.01 4.95 4.89 4.72 4.25 3.75 3.34 3.17 2.94 2.81 2.58 2.48 2.31 2.29 2.19 2.13 1.96 1.90 1.59 1.56 1.42 1.41 1.34 1.31 1.27 1.11 1.11 1.10 1.10 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 1 1 1 1 1 1 1 1 2 1 1 P:y P:y P:z P:z P:y P:z P:y P:z P:z P:y P:z P:z P:x P:z P:x P:y P:y P:z P:z P:x P:y P:x P:y P:y P:x P:y P:x P:x P:x P:x D:yz P:z P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 22 3 4 22 9 3 20 11 1 7 15 6 8 14 22 12 4 7 18 7 24 2 18 25 23 16 25 16 5 9 26 25 3 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 Nb O O -6.500 2.00 255 A 16.78 16.27 4.80 4.70 3.31 2.93 2.82 2.79 2.73 2.22 2.09 1.92 1.90 1.90 1.89 1.78 1.68 1.54 1.29 1.25 1.22 1.15 1.10 1.10 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 P:z P:z P:y P:z P:x P:x P:x P:y P:x P:y P:z P:y P:y P:z P:x P:x P:z P:y P:x P:y P:z P:y P:z P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 22 25 5 5 19 9 7 22 9 15 24 18 24 6 16 23 5 4 3 6 1 2 15 10 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 -6.458 2.00 256 A 6.82 5.95 5.78 5.53 5.32 4.56 4.41 4.32 3.56 3.32 3.29 3.27 3.19 2.75 2.33 2.21 1.92 1.88 1.84 1.80 1.64 1.55 1.53 1.50 1.34 1.20 1.18 1.11 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 2 1 P:z P:z P:y P:y P:y P:z P:z P:z P:y P:y P:z P:z P:y P:y P:x P:y P:z P:x P:y P:z P:z P:z P:y P:y P:x P:y P:x D:xz P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 6 15 16 25 12 2 3 1 18 5 14 12 1 14 23 15 17 1 3 22 7 16 20 19 17 23 16 32 10 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 Nb O -6.447 2.00 257 A 10.47 8.08 6.84 5.19 4.49 4.32 4.25 3.50 3.31 3.20 3.17 2.80 2.48 2.44 2.37 2.32 2.16 1.92 1.75 1.65 1.64 1.60 1.29 1.27 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 P:z P:y P:y P:y P:y P:y P:z P:z P:y P:z P:z P:y P:z P:x P:y P:y P:z P:z P:y P:y P:z P:z P:x P:z P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 6 25 15 7 5 24 22 12 5 2 22 4 18 24 2 1 23 3 23 25 6 4 3 9 5 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 -6.384 2.00 258 A 7.15 7.07 6.91 6.83 6.30 5.04 4.78 3.96 3.45 2.78 2.62 2.32 2.25 1.95 1.92 1.92 1.74 1.67 1.35 1.30 1.14 1.10 1.10 1.09 1.05 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:x P:x P:z P:z P:y P:y P:x P:x P:y P:y P:x P:y P:y P:z P:z P:y P:z P:z P:y P:x P:y P:z P:x P:x P:z P:y P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 6 18 23 24 10 15 10 16 14 19 4 23 17 14 6 16 6 15 17 5 1 1 24 4 21 25 8 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 -6.314 2.00 259 A 10.91 8.17 7.67 6.82 6.76 5.53 4.81 4.68 4.01 3.56 3.41 3.17 2.76 2.38 2.38 2.35 1.91 1.83 1.79 1.68 1.40 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:y P:y P:y P:x P:x P:x P:x P:z P:y P:y P:x P:x P:z P:z P:y P:x P:y P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 2 6 5 16 24 19 18 12 1 6 10 23 23 3 16 1 4 2 12 9 O O O O O O O O O O O O O O O O O O O O O -6.303 2.00 260 A 19.50 10.20 8.84 4.69 4.62 4.04 3.28 2.75 2.53 2.33 2.02 2.00 1.98 1.87 1.80 1.57 1.33 1.32 1.08 1.04 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:y P:x P:z P:x P:x P:z P:x P:x P:y P:x P:y P:x P:z P:z P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 18 15 16 25 19 24 16 5 5 18 23 4 1 21 10 3 1 21 2 O O O O O O O O O O O O O O O O O O O O -6.211 2.00 261 A 9.40 8.63 8.29 5.62 5.33 5.26 4.51 4.19 4.04 3.92 3.05 2.90 2.75 2.70 2.45 2.35 1.81 1.71 1.31 1.25 1.23 1.19 1.17 1.09 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 P:y P:x P:y P:z P:x P:y P:y P:z P:z P:x P:x P:z P:z P:z P:z P:z P:z P:y P:z P:y P:x P:z P:z P:x P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 10 12 15 16 21 24 24 25 9 25 10 2 21 16 3 4 22 12 4 18 6 18 15 15 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 -6.180 2.00 262 A 10.09 9.98 6.29 5.74 5.34 4.89 4.18 4.04 3.77 3.76 3.49 2.64 2.39 2.31 1.93 1.84 1.67 1.62 1.62 1.58 1.43 1.30 1.24 1.19 1.17 1.09 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 P:x P:z P:x P:x P:x P:z P:x P:x P:x P:z P:x P:x P:z P:x P:z P:x P:z P:z P:y P:y P:z P:x P:y P:y P:y P:x P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 21 18 19 12 1 3 24 16 4 1 15 6 25 15 5 22 2 15 5 7 21 10 18 7 2 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 -6.145 2.00 263 A 10.19 6.00 5.39 5.35 5.02 4.07 3.89 3.64 3.44 3.05 2.97 2.97 2.95 2.90 2.85 2.64 2.62 2.06 2.04 2.01 1.67 1.67 1.63 1.54 1.32 1.27 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 P:x P:y P:y P:x P:y P:z P:x P:x P:x P:z P:z P:z P:x P:x P:x P:y P:y P:x P:y P:y P:z P:y P:x P:z P:x P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 22 2 9 6 15 6 10 14 7 6 1 3 12 19 7 5 21 12 10 16 21 7 10 16 16 24 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 -6.070 2.00 264 A 17.55 13.32 6.08 5.38 4.90 4.30 4.13 3.26 3.25 2.84 2.74 2.52 2.46 2.05 1.70 1.57 1.56 1.40 1.39 1.38 1.09 1.02 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:y P:x P:z P:z P:z P:x P:z P:z P:x P:x P:x P:z P:y P:x P:z P:y P:z P:y P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 9 1 22 7 3 14 24 22 18 2 18 24 4 16 1 14 25 6 22 18 6 O O O O O O O O O O O O O O O O O O O O O O -6.025 2.00 265 A 10.79 10.58 8.92 8.13 5.76 5.31 5.03 3.70 3.14 3.07 2.96 2.15 2.09 2.00 1.98 1.93 1.93 1.93 1.81 1.70 1.64 1.49 1.44 1.34 1.24 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:x P:y P:x P:x P:x P:z P:z P:z P:y P:y P:y P:y P:z P:x P:x P:x P:x P:x P:z P:z P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 3 24 24 7 3 1 9 25 21 14 1 21 10 22 18 7 10 19 4 22 19 2 16 22 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 -5.998 2.00 266 A 15.44 8.34 8.29 7.91 6.43 4.80 4.11 3.98 3.71 3.66 3.20 2.17 2.03 1.89 1.87 1.83 1.83 1.82 1.81 1.21 1.15 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:z P:z P:y P:x P:z P:z P:x P:y P:z P:y P:x P:x P:y P:z P:y P:x P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 16 16 21 24 2 6 5 1 19 5 23 10 1 25 21 25 3 15 17 6 O O O O O O O O O O O O O O O O O O O O O -5.984 2.00 267 A 13.51 11.88 10.19 7.49 6.76 5.03 4.98 3.18 2.84 2.53 2.46 2.03 1.48 1.45 1.39 1.30 1.27 1.27 1.23 1.21 1.06 1.00 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:y P:x P:y P:x P:y P:y P:x P:y P:x P:z P:y P:x P:y P:x P:x P:y P:z P:z P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 21 2 18 5 6 18 12 19 7 21 5 23 25 16 12 16 15 16 14 15 9 O O O O O O O O O O O O O O O O O O O O O O -5.909 2.00 268 A 18.46 10.34 10.08 6.71 6.27 6.03 4.16 3.67 3.26 2.58 2.32 2.26 1.92 1.83 1.80 1.42 1.37 1.31 1.24 1.23 1.20 1.08 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:z P:z P:y P:y P:x P:z P:y P:x P:y P:y P:x P:x P:y P:z P:x P:z P:x P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2 25 5 23 24 16 3 1 21 23 2 5 1 18 14 12 13 16 14 5 17 6 O O O O O O O O O O O O O O O O O O O O O O -5.761 2.00 269 A 33.87 33.17 14.71 11.63 4.39 1 1 1 1 1 P:x P:x P:z P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 22 7 7 22 7 O O O O O -2.100 0.00 270 A 9.53 9.51 9.32 8.44 6.53 5.01 4.20 3.61 2.61 2.58 2.32 2.17 1.67 1.62 1.55 1.53 1.52 1.44 1.30 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 1 D:xy D:x2-y2 D:xz D:x2-y2 D:yz D:z2 D:yz D:xz D:xz P:x D:xy D:xy D:x2-y2 P:y D:xy D:xz D:z2 D:xy P:z -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 29 29 28 28 28 33 33 30 29 8 31 26 31 16 33 32 28 28 11 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb O -2.029 0.00 271 A 16.83 11.39 6.26 5.43 4.74 4.71 3.47 3.31 3.20 3.14 2.71 2.71 2.60 1.93 1.90 1.59 1.37 1.18 1.10 1.09 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 3 1 2 1 2 D:xz D:xy D:x2-y2 D:xy D:yz D:z2 D:yz D:x2-y2 D:z2 D:yz D:xz D:x2-y2 P:x P:z P:x D:xz P:z D:xz P:z D:z2 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 3.340 -9.150 -2.893 -9.150 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.80 1.33 0.80 28 29 29 27 31 33 33 27 31 28 29 28 8 2 12 28 11 27 18 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb O Nb -1.772 0.00 272 A 13.76 11.10 9.18 5.48 4.97 4.63 4.34 3.52 2.54 2.40 2.20 1.98 1.85 1.81 1.69 1.55 1.51 1.47 1.46 1.39 1.27 1.21 1.01 2 2 2 2 2 2 2 2 1 2 1 2 1 1 2 1 1 2 2 2 2 1 3 D:xy D:xz D:x2-y2 D:yz D:xz D:xy D:xz D:xz P:y D:yz P:z D:xy P:x P:y D:xz P:x P:z D:z2 D:x2-y2 D:xy D:x2-y2 P:z D:xz -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 3.340 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.00 27 28 27 28 32 31 30 27 16 31 23 30 20 14 31 8 18 28 30 28 32 11 28 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O O Nb O O Nb Nb Nb Nb O Nb -1.748 0.00 273 A 17.79 7.74 6.13 5.91 5.17 4.69 4.09 3.90 3.46 3.36 2.09 2.00 1.81 1.72 1.62 1.55 1.22 1.19 1.16 1.08 1.07 1.06 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 1 1 2 2 1 2 1 D:x2-y2 D:xy D:xy D:xz D:z2 D:xy P:x D:yz D:xy D:x2-y2 P:x D:x2-y2 D:x2-y2 P:y D:xy P:y P:y D:z2 D:xz P:y D:x2-y2 P:z -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 31 28 31 32 31 26 20 31 29 28 12 29 32 23 32 4 25 28 28 5 26 18 Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb O O Nb Nb O Nb O -1.714 0.00 274 A 9.82 9.40 6.91 6.13 5.90 5.52 4.67 4.43 3.54 2.44 2.19 2.14 2.12 2.11 1.70 1.55 1.29 1.17 1.13 1.09 1.06 2 2 2 2 2 2 2 1 2 2 2 2 1 2 1 2 2 2 3 1 1 D:xz D:xy D:xz D:x2-y2 D:xy D:xz D:z2 P:x D:xy D:z2 D:x2-y2 D:xy P:z D:x2-y2 P:x D:xy D:xz D:xz D:xz P:y P:x -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 3.340 -9.150 -9.150 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.00 1.33 1.33 28 31 31 28 26 32 31 20 28 28 27 29 20 31 25 27 26 30 28 16 9 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O O -1.544 0.00 275 A 25.68 6.15 4.92 4.74 4.32 3.96 2.90 2.72 2.69 2.31 2.08 2.01 1.91 1.83 1.65 1.41 1.29 1.21 1.02 2 2 2 2 2 2 1 2 2 2 2 1 1 2 1 1 1 2 2 D:xz D:xz D:yz D:xy D:x2-y2 D:yz P:z D:xz D:xy D:x2-y2 D:z2 P:y P:y D:xy P:x P:y P:x D:x2-y2 D:z2 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 31 27 33 27 28 31 4 26 29 29 33 25 5 28 20 3 1 27 30 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O Nb O O O Nb Nb -1.362 0.00 276 A 12.45 9.21 5.16 5.13 4.85 4.21 4.17 3.83 2.57 2.52 2.47 2.43 2.01 1.76 1.63 1.61 1.47 1.32 1.29 1.11 1.10 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 2 2 1 3 1 D:xz D:xz D:xy D:x2-y2 D:xy D:z2 D:yz D:yz D:yz P:y D:x2-y2 D:yz D:z2 P:y P:y P:x D:z2 D:x2-y2 P:z D:xz P:y -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 3.340 -9.150 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.00 1.33 32 31 31 29 29 33 29 31 32 5 28 33 29 19 3 12 30 31 4 31 16 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O O Nb Nb O Nb O -1.316 0.00 277 A 9.10 7.97 7.52 5.01 3.49 3.46 3.44 3.40 3.30 3.17 3.09 2.65 2.46 2.20 1.94 1.93 1.85 1.33 1.07 1.01 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 2 2 D:x2-y2 D:xz D:xz D:yz D:z2 D:xy D:z2 D:xy D:xy D:x2-y2 P:x D:yz P:x D:xz D:z2 P:z P:z D:yz D:xz D:xy -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 28 32 30 33 33 28 31 31 30 30 1 28 20 31 29 20 18 30 28 32 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb Nb Nb -1.201 0.00 278 A 10.67 8.10 7.02 6.72 6.54 5.39 3.13 2.55 2.48 2.21 2.07 1.94 1.85 1.74 1.59 1.56 1.53 1.48 1.29 1.19 1.02 2 2 2 2 2 2 1 1 2 2 1 2 1 1 1 1 1 2 2 2 2 D:yz D:xz D:xy D:z2 D:yz D:z2 P:z P:x D:yz D:xz P:x D:z2 P:y P:z P:z P:x P:z D:x2-y2 D:xy D:x2-y2 D:xz -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 31 30 28 28 28 31 20 20 30 29 1 29 25 23 3 19 14 33 29 31 32 Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb O O O O O Nb Nb Nb Nb -1.190 0.00 279 A 25.94 15.64 11.75 8.63 2.85 2.60 2.43 2.40 2.11 1.89 1.46 1.08 1.07 2 2 1 2 3 1 1 2 2 3 2 2 2 D:yz D:z2 P:y D:xy D:yz P:z P:y D:yz D:z2 D:z2 D:xy D:yz D:z2 -2.893 -2.893 -9.150 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 0.80 0.80 1.33 0.80 0.00 1.33 1.33 0.80 0.80 0.00 0.80 0.80 0.80 29 29 19 29 29 19 5 33 33 29 26 32 31 Nb Nb O Nb Nb O O Nb Nb Nb Nb Nb Nb -0.993 0.00 280 A 14.56 11.70 9.01 7.31 3.52 3.02 2.88 2.76 2.33 2.25 2.24 2.12 2.09 2.05 2.03 2.02 1.70 1.68 1.41 1.36 1.31 1.08 1.01 2 2 2 1 2 2 2 2 2 2 2 3 1 1 2 2 1 3 1 1 1 2 2 D:yz D:z2 D:xz P:z D:yz D:x2-y2 D:xz D:xy D:xy D:yz D:z2 D:yz P:z P:z D:xy D:z2 S D:z2 P:x P:z P:y D:x2-y2 D:xz -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 -6.607 3.340 -9.150 -9.150 -9.150 -2.893 -2.893 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33 1.33 0.80 0.80 1.00 0.00 1.33 1.33 1.33 0.80 0.80 28 28 30 20 31 30 32 28 30 32 30 28 2 14 26 31 35 28 1 23 25 32 28 Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb H Nb O O O Nb Nb -0.862 0.00 281 A 13.62 8.97 7.72 6.77 6.10 5.66 5.65 5.36 4.08 3.28 2.21 1.75 1.75 1.64 1.51 1.40 1.36 1.22 1.08 1.01 2 2 2 2 1 2 1 2 1 2 2 2 3 3 3 2 1 2 1 3 D:z2 D:z2 D:yz D:yz P:z D:yz P:y D:z2 P:z D:x2-y2 D:x2-y2 D:xz D:z2 D:z2 D:yz D:x2-y2 P:y D:xz P:z D:yz -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 3.340 3.340 3.340 -2.893 -9.150 -2.893 -9.150 3.340 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.00 0.00 0.00 0.80 1.33 0.80 1.33 0.00 30 27 27 32 6 30 10 32 15 27 32 32 30 27 27 30 15 30 10 32 Nb Nb Nb Nb O Nb O Nb O Nb Nb Nb Nb Nb Nb Nb O Nb O Nb -0.796 0.00 282 A 16.94 14.91 6.30 5.61 4.85 4.72 4.47 2.96 2.66 2.58 1.76 1.68 1.65 1.39 1.18 1.15 1.13 1.11 1.10 2 2 1 2 2 1 2 2 3 3 2 2 2 1 1 1 1 5 2 D:z2 D:yz P:z D:xy D:yz P:z D:z2 D:x2-y2 D:z2 D:yz D:yz D:xz D:z2 P:z P:z P:y P:z S D:xy -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 3.340 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -3.937 -2.893 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.00 0.00 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.00 0.80 30 32 15 32 30 6 32 32 30 32 27 32 28 1 24 15 17 29 26 Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O O O Nb Nb -0.668 0.00 283 A 11.85 9.92 6.47 4.95 4.41 4.12 3.56 3.52 2.66 2.52 2.47 2.29 2.12 1.85 1.74 1.63 1.55 1.40 1.32 1.24 1.23 1.23 1.21 1.20 1.02 2 2 2 2 2 1 2 2 2 2 1 2 2 1 2 1 3 1 1 1 3 2 1 1 1 D:xy D:xy D:x2-y2 D:xy D:xz P:y D:xz D:xz D:xz D:xy P:y D:x2-y2 D:x2-y2 P:x D:xy P:x D:xy P:x P:z P:x D:x2-y2 D:yz P:x P:x P:z -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 3.340 -9.150 -9.150 -9.150 3.340 -2.893 -9.150 -9.150 -9.150 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.00 1.33 1.33 1.33 0.00 0.80 1.33 1.33 1.33 26 33 33 30 29 21 27 33 26 31 4 30 26 6 32 19 33 10 21 21 33 27 15 9 7 Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb O Nb O O O Nb Nb O O O -0.634 0.00 284 A 14.79 11.13 5.28 4.49 4.42 3.62 3.61 3.11 3.07 2.84 2.41 2.34 2.22 2.16 2.00 1.80 1.72 1.65 1.65 1.42 1.24 1.18 1.06 1.03 2 2 1 2 2 2 2 2 1 2 3 1 1 2 2 2 1 1 2 2 1 2 2 1 D:xz D:yz P:z D:xy D:xz D:xy D:z2 D:xz P:y D:xy D:xz P:x P:y D:xz D:x2-y2 D:x2-y2 P:y P:x D:xz D:x2-y2 P:x D:x2-y2 D:yz P:x -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.00 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 33 26 21 30 26 33 26 27 22 32 33 6 7 29 32 26 21 15 30 33 10 30 33 22 Nb Nb O Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb Nb O O Nb Nb O Nb Nb O -0.554 0.00 285 A 23.70 8.32 7.82 7.24 4.30 3.16 2.96 2.86 2.67 1.75 1.73 1.56 1.46 1.31 1.22 1.21 1.03 1.00 1.00 2 2 2 1 2 1 2 1 2 1 3 1 2 3 2 3 2 2 2 D:yz D:z2 D:xz P:y D:xz P:y D:x2-y2 P:z D:xz P:x D:yz P:x D:xz D:xz D:xy D:xz D:xz D:xy D:xy -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 3.340 -9.150 -2.893 3.340 -2.893 3.340 -2.893 -2.893 -2.893 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.00 1.33 0.80 0.00 0.80 0.00 0.80 0.80 0.80 26 26 33 22 26 7 26 21 31 22 26 7 29 33 26 26 27 30 33 Nb Nb Nb O Nb O Nb O Nb O Nb O Nb Nb Nb Nb Nb Nb Nb -0.484 0.00 286 A 15.91 6.39 6.01 4.56 3.81 3.57 2.77 2.69 2.39 2.29 2.05 1.94 1.92 1.70 1.51 1.45 1.40 1.40 1.26 1.19 1.18 1.13 1.08 1.07 1.06 2 2 2 1 2 2 2 2 1 2 2 2 2 2 3 1 2 1 1 1 1 1 1 1 3 D:xy D:xy D:yz P:y D:xz D:x2-y2 D:z2 D:xz P:y D:x2-y2 D:xz D:xy D:xy D:x2-y2 D:xy P:z D:xz P:x P:z P:y P:x P:y P:y P:z D:yz -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 3.340 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 26 31 27 4 33 31 27 31 10 33 26 27 33 26 26 21 32 9 7 12 12 21 22 4 27 Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O O O O O O O Nb -0.359 0.00 287 A 11.51 4.85 4.84 4.50 3.92 3.79 3.78 3.64 2.84 2.72 2.59 2.52 2.42 2.38 2.26 1.88 1.50 1.47 1.47 1.40 1.22 1.16 1.16 1.10 1.08 1.06 1.05 1.02 2 2 2 2 2 2 1 5 2 2 2 5 1 1 3 1 2 2 2 3 6 2 1 1 2 1 2 2 D:xy D:x2-y2 D:xz D:xy D:z2 D:xy P:x S D:z2 D:x2-y2 D:x2-y2 S P:x P:x D:xy P:y D:xz D:xz D:x2-y2 D:xy S D:x2-y2 P:x P:y D:xy P:y D:yz D:xy -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -3.937 -2.893 -2.893 -2.893 -3.937 -9.150 -9.150 3.340 -9.150 -2.893 -2.893 -2.893 3.340 1.436 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.00 0.80 0.80 0.80 1.00 1.33 1.33 0.00 1.33 0.80 0.80 0.80 0.00 0.00 0.80 1.33 1.33 0.80 1.33 0.80 0.80 32 32 27 30 30 27 15 31 27 31 30 33 10 6 32 23 29 30 33 30 33 27 18 1 33 12 27 28 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb -0.342 0.00 288 A 8.71 8.61 7.45 6.79 5.14 4.90 4.03 3.84 3.20 2.91 2.52 2.29 2.15 1.52 1.36 1.26 1.19 1.13 1.09 1.07 1.03 1.01 2 2 2 2 2 1 1 2 1 2 1 2 2 2 3 2 3 1 1 3 1 2 D:xy D:yz D:z2 D:yz D:x2-y2 P:y P:y D:z2 P:z D:x2-y2 P:x D:xy D:yz D:z2 D:yz D:xz D:z2 P:z P:y D:x2-y2 P:y D:xz -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 3.340 -2.893 3.340 -9.150 -9.150 3.340 -9.150 -2.893 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.00 0.80 0.00 1.33 1.33 0.00 1.33 0.80 30 27 27 32 27 10 12 30 1 32 6 26 30 33 27 33 27 6 1 27 2 29 Nb Nb Nb Nb Nb O O Nb O Nb O Nb Nb Nb Nb Nb Nb O O Nb O Nb -0.234 0.00 289 A 8.93 8.18 5.75 5.55 4.19 3.99 3.75 3.37 3.18 3.05 2.51 2.31 2.10 2.00 1.75 1.74 1.49 1.42 1.38 1.30 1.24 1.19 1.13 1.07 1.06 1.05 1.04 2 2 2 2 2 2 2 2 2 1 1 3 2 1 1 3 2 1 1 3 1 1 3 2 3 1 2 D:xz D:xz D:xy D:yz D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:x P:z D:xz D:xy P:x P:x D:yz D:yz P:x P:y D:xz P:y P:z D:xy D:xy D:yz P:y D:z2 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 -9.150 3.340 -9.150 -9.150 3.340 -2.893 3.340 -9.150 -2.893 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 1.33 0.00 0.80 1.33 1.33 0.00 1.33 1.33 0.00 0.80 0.00 1.33 0.80 32 30 27 33 29 33 27 32 32 15 18 32 29 12 19 33 31 1 25 30 21 16 27 33 31 16 33 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O O Nb Nb O O Nb O O Nb Nb Nb O Nb -0.188 0.00 290 A 15.28 14.77 5.00 4.11 4.10 3.82 3.29 2.80 2.38 2.25 1.79 1.71 1.64 1.54 1.46 1.43 1.35 1.29 1.22 1.17 1.16 1.16 1.13 1.11 1.06 2 2 2 1 2 1 3 3 2 2 2 2 1 1 2 1 1 5 1 1 2 1 1 1 2 D:xz D:xz D:xy P:x D:x2-y2 P:x D:xz D:xz D:yz D:xz D:yz D:z2 P:x P:x D:z2 P:x P:y S P:x P:z D:xy P:y P:y P:x D:x2-y2 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 3.340 3.340 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -3.937 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.00 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.00 1.33 1.33 0.80 1.33 1.33 1.33 0.80 27 29 30 19 33 10 29 27 29 32 27 33 25 3 31 6 2 31 5 18 33 16 21 16 30 Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb O O Nb O O Nb O O Nb O O O Nb 0.015 0.00 291 A 12.58 11.42 10.08 8.15 7.71 -7.43 6.74 6.45 5.47 4.61 -3.92 3.34 3.31 2.57 2.48 -2.01 1.71 1.69 -1.65 -1.62 1.53 1.52 1.38 1.28 -1.23 -1.21 -1.19 1.09 -1.02 6 6 6 6 5 6 5 5 6 5 5 2 2 2 6 2 2 2 5 2 2 2 2 2 2 6 5 2 1 S S S S S S S S S S S D:x2-y2 D:yz D:yz S S D:x2-y2 D:xy S S D:z2 D:xy D:xz D:xy S S S D:z2 S 1.436 1.436 1.436 1.436 -3.937 1.436 -3.937 -3.937 1.436 -3.937 -3.937 -2.893 -2.893 -2.893 1.436 3.434 -2.893 -2.893 -3.937 3.434 -2.893 -2.893 -2.893 -2.893 3.434 1.436 -3.937 -2.893 -6.607 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 1.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 1.00 0.80 1.00 26 29 28 32 29 31 26 28 30 32 31 29 30 29 27 34 26 29 33 37 29 28 33 32 38 33 27 32 37 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb H Nb Nb Nb Nb H Nb Nb Nb H 0.081 0.00 292 A 8.51 7.43 7.15 5.68 5.45 4.85 3.87 3.77 2.72 2.66 2.60 2.23 2.04 1.98 1.96 1.91 1.76 1.71 1.50 1.47 1.39 1.36 1.28 1.17 1.05 1.05 1.03 -1.00 2 2 2 2 1 2 2 2 6 5 2 6 1 1 1 3 3 1 1 3 2 6 2 1 5 1 3 4 D:x2-y2 D:xy D:xz D:xy P:x D:xz D:yz D:xz S S D:xy S P:z P:x P:y D:xz D:xy P:z P:y D:x2-y2 D:x2-y2 S D:yz P:y S P:x D:xy P:x -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 1.436 -3.937 -2.893 1.436 -9.150 -9.150 -9.150 3.340 3.340 -9.150 -9.150 3.340 -2.893 1.436 -2.893 -9.150 -3.937 -9.150 3.340 -0.671 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.00 1.00 0.80 0.00 1.33 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.80 0.00 0.80 1.33 1.00 1.33 0.00 0.00 32 33 33 32 18 30 33 27 30 30 30 26 21 15 2 33 33 2 21 32 33 31 30 18 26 23 32 32 Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb O O Nb Nb Nb Nb O Nb O Nb Nb 0.183 0.00 293 A 8.97 6.95 5.55 3.93 3.78 3.69 3.55 3.40 3.39 3.19 -3.16 3.16 2.83 2.82 2.72 -2.62 2.62 2.25 1.96 1.80 1.72 1.72 1.69 1.69 1.57 1.44 1.39 1.37 1.28 1.25 1.21 1.20 1.18 -1.16 1.16 1.13 1.09 -1.08 1.03 2 2 2 1 6 6 2 2 1 2 6 2 5 5 5 5 2 1 2 2 2 1 1 6 1 3 3 3 3 2 1 2 1 3 1 2 1 2 4 D:xz D:xz D:xz P:x S S D:xy D:x2-y2 P:z D:x2-y2 S D:x2-y2 S S S S D:xy P:x D:xz D:z2 D:yz P:x P:x S P:z D:xz D:xz D:xz D:x2-y2 D:yz P:y D:yz P:y D:x2-y2 P:x D:xy P:z S P:x -2.893 -2.893 -2.893 -9.150 1.436 1.436 -2.893 -2.893 -9.150 -2.893 1.436 -2.893 -3.937 -3.937 -3.937 -3.937 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 1.436 -9.150 3.340 3.340 3.340 3.340 -2.893 -9.150 -2.893 -9.150 3.340 -9.150 -2.893 -9.150 3.434 -0.671 0.80 0.80 0.80 1.33 0.00 0.00 0.80 0.80 1.33 0.80 0.00 0.80 1.00 1.00 1.00 1.00 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.80 1.33 0.80 1.33 0.00 1.33 0.80 1.33 0.00 0.00 29 33 27 16 26 28 33 31 5 33 31 27 26 28 27 31 27 10 30 33 29 3 19 27 21 29 33 27 27 31 25 27 21 31 25 28 16 34 31 Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb O Nb O Nb O Nb O H Nb 0.325 0.00 294 A 18.13 14.27 -7.73 5.96 5.66 4.28 3.61 2.85 2.80 2.43 -2.30 2.25 2.13 2.08 1.88 1.87 1.75 1.73 1.62 -1.48 1.47 1.43 1.39 1.32 1.29 1.24 1.21 1.20 -1.19 -1.16 1.07 1.06 1.02 6 5 5 6 2 2 2 2 2 2 2 2 2 2 4 5 2 2 6 4 2 4 6 2 1 4 2 1 6 3 6 6 2 S S S S D:xz D:x2-y2 D:yz D:yz D:z2 D:z2 S D:yz D:x2-y2 D:yz P:y S D:z2 D:x2-y2 S P:x D:xz P:y S D:x2-y2 P:y P:z D:x2-y2 P:z S S S S S 1.436 -3.937 -3.937 1.436 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.434 -2.893 -2.893 -2.893 -0.671 -3.937 -2.893 -2.893 1.436 -0.671 -2.893 -0.671 1.436 -2.893 -9.150 -0.671 -2.893 -9.150 1.436 22.754 1.436 1.436 -25.716 0.00 1.00 1.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.80 1.33 0.00 0.80 1.33 0.00 0.00 0.00 0.00 2.00 26 26 31 28 29 29 30 29 32 29 34 32 32 27 30 28 27 26 27 28 30 32 29 31 6 27 33 19 31 24 30 33 24 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb Nb O 0.350 0.00 295 A 11.24 5.74 5.69 4.86 4.17 3.72 3.58 3.17 3.12 3.05 2.80 2.75 2.44 2.42 2.27 2.10 1.88 1.85 1.83 1.79 1.72 1.66 1.60 1.59 -1.57 1.55 1.53 1.52 1.43 1.39 -1.39 -1.28 1.20 1.15 1.08 1.08 2 6 6 6 2 2 5 6 2 5 5 4 2 2 2 2 2 2 6 2 2 2 2 4 5 5 6 1 1 1 3 2 1 2 2 2 D:x2-y2 S S S D:x2-y2 D:x2-y2 S S D:z2 S S P:x D:xy D:z2 D:xy D:z2 D:xz D:z2 S D:xz D:xy D:z2 D:x2-y2 P:x S S S P:x P:x S S S P:x D:x2-y2 S D:xz -2.893 1.436 1.436 1.436 -2.893 -2.893 -3.937 1.436 -2.893 -3.937 -3.937 -0.671 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 1.436 -2.893 -2.893 -2.893 -2.893 -0.671 -3.937 -3.937 1.436 -9.150 -9.150 -6.607 22.754 3.434 -9.150 -2.893 -25.716 -2.893 0.80 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.80 1.00 1.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 1.00 1.00 0.00 1.33 1.33 1.00 0.00 0.00 1.33 0.80 2.00 0.80 26 29 32 26 29 31 29 33 31 26 32 33 33 27 29 26 33 32 30 29 31 33 27 31 30 33 27 22 21 36 24 38 7 30 24 26 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O H O H O Nb O Nb 0.509 0.00 296 A 15.24 11.15 8.37 6.59 5.49 4.73 3.77 3.73 3.35 2.76 -2.52 2.46 2.45 2.32 1.94 -1.93 -1.93 1.86 1.70 -1.69 1.63 1.54 1.45 1.38 1.27 1.22 1.14 1.14 1.11 1.03 -1.01 6 6 6 5 5 2 2 2 2 6 5 5 6 2 2 2 5 2 5 4 6 2 1 2 2 2 2 2 4 2 2 S S S S S D:xy D:x2-y2 D:x2-y2 D:z2 S S S S D:x2-y2 D:xy S S D:z2 S P:z S D:xz P:x D:x2-y2 D:x2-y2 D:z2 D:xy D:xy P:x D:z2 S 1.436 1.436 1.436 -3.937 -3.937 -2.893 -2.893 -2.893 -2.893 1.436 -3.937 -3.937 1.436 -2.893 -2.893 3.434 -3.937 -2.893 -3.937 -0.671 1.436 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -0.671 -2.893 3.434 0.00 0.00 0.00 1.00 1.00 0.80 0.80 0.80 0.80 0.00 1.00 1.00 0.00 0.80 0.80 0.00 1.00 0.80 1.00 0.00 0.00 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.00 29 33 32 26 29 28 29 28 28 30 31 33 27 30 33 38 27 33 32 29 26 28 21 27 32 26 29 31 33 31 37 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb H 0.600 0.00 297 A 25.10 23.50 15.74 9.51 9.29 8.12 7.82 -4.92 -4.36 4.11 3.87 -3.56 3.51 3.49 2.86 -2.79 2.56 -2.35 -2.28 -2.27 -2.08 2.08 1.75 1.43 -1.35 1.33 -1.09 6 5 6 6 5 6 5 4 4 6 6 4 5 5 5 4 6 4 4 4 2 2 1 5 4 1 1 S S S S S S S P:y P:y S S P:y S S S P:y S P:y P:y P:y S S S S P:y S S 1.436 -3.937 1.436 1.436 -3.937 1.436 -3.937 -0.671 -0.671 1.436 1.436 -0.671 -3.937 -3.937 -3.937 -0.671 1.436 -0.671 -0.671 -0.671 3.434 3.434 -6.607 -3.937 -0.671 -6.607 -6.607 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 28 28 32 31 32 27 31 28 31 30 26 29 27 26 30 30 29 32 26 27 37 36 35 29 33 36 37 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H H Nb Nb H H 0.710 0.00 298 A 24.45 22.96 9.00 6.01 5.55 5.27 4.38 -3.35 -3.27 3.02 2.98 2.87 2.80 2.44 -2.40 -2.28 2.08 -2.07 -1.96 1.74 1.43 1.34 1.27 1.21 1.18 -1.12 1.04 6 5 6 6 6 5 5 4 4 5 6 5 2 2 4 4 2 4 4 2 5 2 1 2 2 2 2 S S S S S S S P:z P:z S S S D:x2-y2 D:xz P:z P:z D:yz P:z P:z D:yz S D:xy P:y D:xz D:z2 S D:z2 1.436 -3.937 1.436 1.436 1.436 -3.937 -3.937 -0.671 -0.671 -3.937 1.436 -3.937 -2.893 -2.893 -0.671 -0.671 -2.893 -0.671 -0.671 -2.893 -3.937 -2.893 -9.150 -2.893 -2.893 3.434 -2.893 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.80 1.33 0.80 0.80 0.00 0.80 27 27 30 33 29 32 30 29 27 33 26 29 30 33 32 30 31 33 31 33 26 28 2 30 33 38 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb H Nb 0.738 0.00 299 A 11.03 9.65 7.22 6.94 6.69 4.66 3.63 -3.61 3.32 2.97 2.83 2.77 2.65 2.05 1.75 1.72 1.59 1.43 1.43 1.41 1.41 1.34 1.34 1.27 1.24 1.14 -1.09 1.09 1.08 1.07 1.05 -1.03 1.01 6 2 5 2 6 6 2 4 2 5 6 2 2 2 2 2 5 2 2 5 4 2 1 4 2 6 4 1 1 2 6 2 1 S D:x2-y2 S D:xy S S D:z2 P:x D:z2 S S D:x2-y2 D:yz D:xz D:z2 D:yz S D:z2 D:yz S P:z D:xz P:z P:z D:xz S P:x P:x S D:yz S S P:x 1.436 -2.893 -3.937 -2.893 1.436 1.436 -2.893 -0.671 -2.893 -3.937 1.436 -2.893 -2.893 -2.893 -2.893 -2.893 -3.937 -2.893 -2.893 -3.937 -0.671 -2.893 -9.150 -0.671 -2.893 1.436 -0.671 -9.150 -6.607 -2.893 1.436 3.434 -9.150 0.00 0.80 1.00 0.80 0.00 0.00 0.80 0.00 0.80 1.00 0.00 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 1.00 0.00 0.80 1.33 0.00 0.80 0.00 0.00 1.33 1.00 0.80 0.00 0.00 1.33 33 26 33 28 28 32 32 31 28 32 26 28 27 26 29 29 27 27 30 31 29 27 10 27 28 29 32 13 35 32 31 34 14 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O H Nb Nb H O 0.818 0.00 300 A 18.79 15.07 12.23 8.81 5.05 4.58 4.56 3.01 2.82 -2.74 2.74 2.46 -2.14 2.06 2.01 1.92 -1.80 1.75 1.74 1.67 -1.48 1.46 1.41 -1.35 1.31 -1.10 1.01 -1.00 5 5 6 6 2 2 6 2 2 4 2 2 4 4 2 2 4 5 2 2 4 2 2 4 2 2 2 3 S S S S D:yz D:z2 S D:z2 D:yz P:z D:x2-y2 D:xy P:z P:y D:xz D:x2-y2 P:z S D:z2 D:z2 P:z D:x2-y2 D:xy P:z D:z2 S D:xz D:z2 -3.937 -3.937 1.436 1.436 -2.893 -2.893 1.436 -2.893 -2.893 -0.671 -2.893 -2.893 -0.671 -0.671 -2.893 -2.893 -0.671 -3.937 -2.893 -2.893 -0.671 -2.893 -2.893 -0.671 -2.893 3.434 -2.893 3.340 1.00 1.00 0.00 0.00 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.00 1.00 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 30 29 30 29 33 33 27 27 31 28 30 27 30 32 31 27 32 27 31 28 29 29 31 33 32 38 26 27 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb 0.984 0.00 301 A 25.17 15.84 12.95 6.67 6.53 5.92 5.06 4.57 4.57 3.78 -3.77 -3.00 -2.93 2.37 -2.36 2.21 2.12 1.79 -1.66 1.64 1.50 1.50 1.38 1.20 -1.10 1.08 -1.02 5 6 5 6 2 6 5 5 5 6 4 6 4 5 4 2 2 2 4 2 6 1 1 2 4 2 4 S S S S D:x2-y2 S S S S S P:x S P:y S P:y D:z2 D:x2-y2 D:xy P:y D:x2-y2 S P:x P:x D:xz P:x D:x2-y2 P:z -3.937 1.436 -3.937 1.436 -2.893 1.436 -3.937 -3.937 -3.937 1.436 -0.671 1.436 -0.671 -3.937 -0.671 -2.893 -2.893 -2.893 -0.671 -2.893 1.436 -9.150 -9.150 -2.893 -0.671 -2.893 -0.671 1.00 0.00 1.00 0.00 0.80 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.80 0.00 0.80 0.00 1.33 1.33 0.80 0.00 0.80 0.00 33 33 27 27 26 32 32 26 28 28 33 31 33 30 27 26 32 30 32 33 30 22 7 26 30 30 27 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb 1.118 0.00 302 A 19.55 16.53 15.69 13.54 5.89 -4.89 4.85 -3.79 2.95 2.76 2.65 2.18 2.13 2.10 2.09 2.08 -1.77 1.74 1.73 1.68 1.68 -1.67 1.63 -1.45 -1.38 -1.31 1.28 1.25 -1.21 1.13 -1.06 5 5 5 6 6 4 2 4 6 5 2 2 6 1 2 6 4 2 2 1 2 4 2 4 4 3 1 2 3 2 4 S S S S S P:y D:z2 P:x S S D:x2-y2 D:z2 S S D:xy S P:z D:z2 S P:x D:xz P:y D:x2-y2 P:y P:y D:xy P:x D:x2-y2 D:xy D:z2 P:x -3.937 -3.937 -3.937 1.436 1.436 -0.671 -2.893 -0.671 1.436 -3.937 -2.893 -2.893 1.436 -6.607 -2.893 1.436 -0.671 -2.893 3.434 -9.150 -2.893 -0.671 -2.893 -0.671 -0.671 3.340 -9.150 -2.893 3.340 -2.893 -0.671 1.00 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.80 0.80 0.00 1.00 0.80 0.00 0.00 0.80 0.00 1.33 0.80 0.00 0.80 0.00 0.00 0.00 1.33 0.80 0.00 0.80 0.00 28 29 32 32 29 32 26 28 28 30 26 28 30 36 33 26 29 32 36 22 26 26 28 33 27 29 7 29 31 27 32 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb H O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb 1.195 0.00 303 A 29.18 21.14 14.58 13.08 12.48 11.32 8.65 -7.72 -6.32 5.94 -4.97 -4.61 -4.44 -2.96 2.93 -2.88 2.46 -2.03 -1.97 1.91 1.89 1.75 1.74 1.48 1.27 -1.24 1.10 1.07 -1.06 5 6 6 5 5 6 6 4 4 5 4 3 4 6 6 5 2 3 4 2 2 5 2 3 2 6 1 2 4 S S S S S S S P:x P:x S P:x D:x2-y2 P:x S S S D:x2-y2 D:z2 P:x D:z2 D:xy S D:xy D:z2 D:z2 S S D:xy P:y -3.937 1.436 1.436 -3.937 -3.937 1.436 1.436 -0.671 -0.671 -3.937 -0.671 3.340 -0.671 1.436 1.436 -3.937 -2.893 3.340 -0.671 -2.893 -2.893 -3.937 -2.893 3.340 -2.893 1.436 -6.607 -2.893 -0.671 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.80 1.00 0.80 0.00 0.80 0.00 1.00 0.80 0.00 31 31 33 30 33 30 29 33 26 29 32 31 27 28 26 28 33 31 28 32 32 26 28 26 26 27 37 27 30 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb 1.257 0.00 304 A 16.43 15.35 12.77 12.37 10.28 9.38 5.73 -4.54 -4.24 3.46 -2.87 -2.79 -2.70 2.60 2.52 2.41 2.14 1.96 1.94 1.72 1.40 1.37 -1.36 -1.29 1.29 1.28 1.21 -1.01 5 6 5 6 6 5 6 4 4 5 4 4 4 2 2 2 2 2 1 2 2 2 4 4 2 2 2 4 S S S S S S S P:z P:y S P:z P:z P:z D:z2 S D:yz D:x2-y2 D:x2-y2 S D:yz D:xy D:yz P:y P:y D:z2 D:x2-y2 D:xy P:y -3.937 1.436 -3.937 1.436 1.436 -3.937 1.436 -0.671 -0.671 -3.937 -0.671 -0.671 -0.671 -2.893 3.434 -2.893 -2.893 -2.893 -6.607 -2.893 -2.893 -2.893 -0.671 -0.671 -2.893 -2.893 -2.893 -0.671 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.80 0.00 27 30 30 27 29 32 32 27 30 29 28 32 29 26 35 29 30 32 35 32 32 30 27 32 29 27 27 29 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb 1.445 0.00 305 A 10.88 6.45 5.85 4.79 4.28 3.95 3.40 3.34 3.24 3.14 3.12 2.96 2.76 2.43 -2.17 2.17 2.12 2.11 2.04 1.96 -1.90 -1.90 1.90 -1.86 1.82 1.80 1.67 1.55 1.39 1.35 1.33 1.25 1.24 1.20 1.16 1.16 -1.11 1.05 5 2 2 6 2 5 2 4 2 2 5 6 2 1 4 5 2 2 1 2 4 4 1 5 2 1 6 1 6 1 2 2 6 3 1 5 6 2 S D:x2-y2 D:xz S D:yz S D:xy P:z D:x2-y2 D:yz S S D:z2 P:y P:z S D:yz D:xy P:z D:xz P:x P:z P:z S D:z2 P:z S S S P:z S D:z2 S D:xz S S S S -3.937 -2.893 -2.893 1.436 -2.893 -3.937 -2.893 -0.671 -2.893 -2.893 -3.937 1.436 -2.893 -9.150 -0.671 -3.937 -2.893 -2.893 -9.150 -2.893 -0.671 -0.671 -9.150 -3.937 -2.893 -9.150 1.436 -6.607 1.436 -9.150 3.434 -2.893 1.436 3.340 -6.607 -3.937 1.436 3.434 1.00 0.80 0.80 0.00 0.80 1.00 0.80 0.00 0.80 0.80 1.00 0.00 0.80 1.33 0.00 1.00 0.80 0.80 1.33 0.80 0.00 0.00 1.33 1.00 0.80 1.33 0.00 1.00 0.00 1.33 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 31 29 26 29 27 30 29 26 27 29 33 30 26 17 30 28 30 27 22 30 26 31 13 29 32 7 31 35 27 4 36 30 32 31 37 32 33 35 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb H Nb O H Nb Nb Nb H Nb Nb H 1.516 0.00 306 A 15.22 13.18 8.75 6.65 6.52 5.02 4.68 3.72 2.75 2.69 2.34 -1.85 1.77 1.68 1.62 -1.61 1.50 -1.27 1.12 1.08 -1.07 1.04 1.01 2 2 5 1 4 1 6 1 2 1 1 4 5 2 2 4 2 2 2 2 3 2 6 D:xz D:z2 S P:z P:z S S P:z S P:z S P:x S S D:x2-y2 P:z D:yz P:z D:xz D:z2 D:x2-y2 D:xy S -2.893 -2.893 -3.937 -9.150 -0.671 -6.607 1.436 -9.150 3.434 -9.150 -6.607 -0.671 -3.937 3.434 -2.893 -0.671 -2.893 11.126 -2.893 -2.893 3.340 -2.893 1.436 0.80 0.80 1.00 1.33 0.00 1.00 0.00 1.33 0.00 1.33 1.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 26 26 31 22 26 36 31 7 36 4 35 26 33 35 26 29 33 4 31 29 31 26 29 Nb Nb Nb O Nb H Nb O H O H Nb Nb H Nb Nb Nb O Nb Nb Nb Nb Nb 1.610 0.00 307 A 11.63 11.04 5.05 4.98 4.54 4.28 -3.98 3.97 3.91 3.34 3.12 -2.85 2.62 2.48 -2.47 2.25 2.23 2.21 2.21 2.21 2.18 2.09 1.90 1.80 1.80 -1.78 1.69 1.47 1.41 -1.41 1.39 -1.36 -1.20 1.19 1.14 1.08 1.01 1.01 5 6 6 5 2 2 4 2 6 2 1 6 2 5 4 6 2 2 1 2 2 1 4 1 2 3 2 2 2 4 1 4 4 2 2 2 1 2 S S S S D:z2 D:yz P:x D:x2-y2 S D:xz S S D:yz S P:z S D:z2 D:x2-y2 S D:yz S P:z P:z S D:xy D:x2-y2 S S D:xy P:z P:z P:x P:z D:x2-y2 D:xz D:xy P:z D:x2-y2 -3.937 1.436 1.436 -3.937 -2.893 -2.893 -0.671 -2.893 1.436 -2.893 -6.607 1.436 -2.893 -3.937 -0.671 1.436 -2.893 -2.893 -6.607 -2.893 3.434 -9.150 -0.671 -6.607 -2.893 3.340 3.434 3.434 -2.893 -0.671 -9.150 -0.671 -0.671 -2.893 -2.893 -2.893 -9.150 -2.893 1.00 0.00 0.00 1.00 0.80 0.80 0.00 0.80 0.00 0.80 1.00 0.00 0.80 1.00 0.00 0.00 0.80 0.80 1.00 0.80 0.00 1.33 0.00 1.00 0.80 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 0.80 0.80 1.33 0.80 31 31 33 29 26 30 26 27 27 26 38 29 29 27 27 26 33 26 36 27 36 7 26 35 27 31 38 35 26 32 22 27 29 33 30 33 1 30 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb H Nb H O Nb H Nb Nb H H Nb Nb O Nb Nb Nb Nb Nb O Nb 1.668 0.00 308 A 23.61 13.52 8.86 8.61 6.23 6.03 5.98 2.81 2.80 2.28 2.25 -2.09 2.05 -1.89 1.76 1.52 -1.51 1.47 1.46 1.43 1.28 1.15 1.13 1.08 -1.02 1.02 5 2 6 1 2 2 2 2 1 2 2 4 1 6 1 5 4 1 1 3 1 7 2 2 5 3 S D:yz S S D:xy D:z2 S D:x2-y2 P:x D:z2 D:xz P:x P:x S P:y S P:x P:y S D:xy P:y S D:z2 D:yz S D:xz -3.937 -2.893 1.436 -6.607 -2.893 -2.893 3.434 -2.893 -9.150 -2.893 -2.893 -0.671 -9.150 1.436 -9.150 -3.937 -0.671 -9.150 -6.607 3.340 -9.150 10.233 -2.893 -2.893 -3.937 3.340 1.00 0.80 0.00 1.00 0.80 0.80 0.00 0.80 1.33 0.80 0.80 0.00 1.33 0.00 1.33 1.00 0.00 1.33 1.00 0.00 1.33 0.00 0.80 0.80 1.00 0.00 31 26 31 36 26 26 36 26 7 32 26 32 22 32 9 33 31 11 35 26 7 31 28 30 29 31 Nb Nb Nb H Nb Nb H Nb O Nb Nb Nb O Nb O Nb Nb O H Nb O Nb Nb Nb Nb Nb 1.696 0.00 309 A 22.94 14.32 13.58 8.06 7.98 7.17 6.58 -5.68 -4.42 4.38 -4.33 -4.10 4.09 3.85 -2.83 2.82 -2.61 -2.53 2.41 -2.40 2.28 -2.15 2.12 -1.96 1.89 -1.88 1.80 1.77 1.71 -1.67 1.65 1.50 1.45 1.44 1.39 1.34 1.18 1.16 1.08 1.04 1.03 5 1 6 2 2 1 1 4 5 5 4 4 2 2 4 6 4 5 2 4 2 2 6 5 6 3 1 3 2 4 3 3 2 3 4 6 5 1 3 2 3 S S S S D:z2 S S P:x S S P:y P:x S S P:y S P:z S D:x2-y2 P:x D:yz P:y S S S D:z2 S D:x2-y2 S P:x D:xy D:xy D:xy D:yz P:z S S P:z D:xy D:x2-y2 D:z2 -3.937 -6.607 1.436 3.434 -2.893 -6.607 -6.607 -0.671 -3.937 -3.937 -0.671 -0.671 3.434 3.434 -0.671 1.436 -0.671 -3.937 -2.893 -0.671 -2.893 11.126 1.436 -3.937 1.436 3.340 -6.607 3.340 3.434 -0.671 3.340 3.340 -2.893 3.340 -0.671 1.436 -3.937 -9.150 3.340 -2.893 3.340 1.00 1.00 0.00 0.00 0.80 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 1.33 0.00 0.80 0.00 31 37 31 37 32 38 34 26 26 28 29 28 34 38 32 32 28 32 26 32 30 13 26 29 28 31 35 31 35 31 33 28 33 29 32 33 33 12 31 33 29 Nb H Nb H Nb H H Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb H Nb H Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb 1.942 0.00 310 A 8.67 7.02 6.22 5.70 4.71 4.66 3.39 -3.25 3.04 2.89 2.59 2.40 2.20 2.10 2.07 2.01 1.89 -1.85 1.67 1.62 1.59 1.57 1.56 -1.49 1.47 1.44 -1.39 1.36 1.33 1.32 1.21 1.19 1.18 1.17 1.17 1.15 1.14 1.11 1.04 1.04 -1.02 2 2 2 2 2 1 2 5 2 1 2 2 3 1 1 2 6 4 6 2 2 4 2 4 1 3 5 3 5 4 3 2 3 2 5 6 3 3 1 1 4 D:z2 D:x2-y2 D:yz D:yz D:yz S D:z2 S S P:y D:z2 D:xy D:x2-y2 P:z S D:xy S P:x S D:xz D:xz P:y D:z2 P:x P:z D:x2-y2 S D:xy S P:z D:xz D:x2-y2 D:z2 D:x2-y2 S S D:x2-y2 D:xz P:x P:z P:y -2.893 -2.893 -2.893 -2.893 -2.893 -6.607 -2.893 -3.937 3.434 -9.150 -2.893 -2.893 3.340 -9.150 -6.607 -2.893 1.436 -0.671 1.436 -2.893 -2.893 -0.671 -2.893 -0.671 -9.150 3.340 -3.937 3.340 -3.937 -0.671 3.340 -2.893 3.340 -2.893 -3.937 1.436 3.340 3.340 -9.150 -9.150 -0.671 0.80 0.80 0.80 0.80 0.80 1.00 0.80 1.00 0.00 1.33 0.80 0.80 0.00 1.33 1.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 1.33 0.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.80 1.00 0.00 0.00 0.00 1.33 1.33 0.00 28 28 28 33 31 36 31 28 36 20 33 31 30 8 38 28 28 30 29 28 31 28 27 32 25 32 27 32 31 31 32 33 28 32 30 31 28 27 14 23 32 Nb Nb Nb Nb Nb H Nb Nb H O Nb Nb Nb O H Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb 2.052 0.00 311 A 12.00 10.31 7.50 6.56 5.75 5.26 -4.81 4.33 4.24 4.21 4.06 3.61 2.98 -2.65 2.43 2.41 2.16 2.06 1.97 1.75 1.70 1.62 1.60 1.59 1.59 1.44 1.42 -1.26 1.23 1.19 1.16 1.16 1.12 -1.12 -1.10 -1.00 2 2 1 2 1 2 4 3 3 2 3 2 2 4 2 2 1 1 3 3 3 1 3 3 2 1 3 2 3 3 3 3 1 4 2 2 D:z2 D:z2 S D:yz S S P:y D:x2-y2 D:z2 S D:yz D:yz D:xz P:z D:xy D:xz P:y P:z D:x2-y2 D:xy D:z2 P:z D:x2-y2 D:yz D:x2-y2 P:z D:xz P:z D:xy D:xz D:yz D:z2 P:z P:y P:y P:z -2.893 -2.893 -6.607 -2.893 -6.607 3.434 -0.671 3.340 3.340 3.434 3.340 -2.893 -2.893 -0.671 -2.893 -2.893 -9.150 -9.150 3.340 3.340 3.340 -9.150 3.340 3.340 -2.893 -9.150 3.340 11.126 3.340 3.340 3.340 3.340 -9.150 -0.671 11.126 11.126 0.80 0.80 1.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.80 1.33 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 32 30 37 30 38 37 27 33 27 38 27 32 30 32 30 32 1 12 27 31 33 17 32 33 30 13 33 17 29 32 32 31 1 33 13 13 Nb Nb H Nb H H Nb Nb Nb H Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb O Nb O O 2.193 0.00 312 A 9.87 8.75 8.58 8.48 6.73 6.00 5.90 -4.91 4.60 4.42 3.72 3.52 3.32 2.62 2.61 2.60 -2.28 2.08 2.08 -2.05 2.05 2.05 -1.90 -1.89 1.87 1.86 1.73 -1.59 1.56 1.53 1.41 -1.41 1.38 -1.25 -1.22 1.18 1.13 1.06 -1.05 -1.04 1.04 1.00 1 1 3 1 1 2 2 4 3 3 2 2 2 6 2 2 4 3 3 2 5 1 5 3 2 2 3 2 3 3 2 3 2 4 3 2 3 2 2 4 1 3 S S D:xz S S S S P:z D:xz D:xz S S D:xz S D:z2 D:yz P:x D:xz D:xy P:z S S S D:x2-y2 D:z2 D:yz D:yz P:z D:x2-y2 D:yz D:yz D:x2-y2 D:xy P:x D:z2 D:x2-y2 D:yz D:yz P:y P:y P:y D:xy -6.607 -6.607 3.340 -6.607 -6.607 3.434 3.434 -0.671 3.340 3.340 3.434 3.434 -2.893 1.436 -2.893 -2.893 -0.671 3.340 3.340 11.126 -3.937 -6.607 -3.937 3.340 -2.893 -2.893 3.340 11.126 3.340 3.340 -2.893 3.340 -2.893 -0.671 3.340 -2.893 3.340 -2.893 11.126 -0.671 -9.150 3.340 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.33 0.00 35 36 29 37 34 35 36 28 28 31 34 37 31 26 31 33 29 30 30 11 28 38 26 26 33 31 33 9 29 28 30 28 28 27 28 28 30 26 13 28 3 27 H H Nb H H H H Nb Nb Nb H H Nb Nb Nb Nb Nb Nb Nb O Nb H Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb 2.293 0.00 313 A 5.61 -4.77 4.31 3.88 3.80 3.33 3.23 3.16 2.99 2.83 2.47 -2.46 2.46 2.46 2.38 2.32 2.27 2.20 2.20 2.19 2.16 1.81 1.80 1.76 1.74 1.73 1.69 1.56 1.56 1.44 1.42 1.25 1.21 1.21 1.16 1.12 1.11 1.07 1.06 1.04 1.03 1.01 3 4 3 2 2 2 2 3 1 2 2 4 2 2 1 1 2 2 2 3 2 2 1 2 2 2 2 3 2 5 2 1 1 3 2 5 2 1 2 3 4 1 D:xz P:x D:xz D:yz D:yz D:yz D:x2-y2 D:xz S D:z2 D:xy P:x D:x2-y2 D:yz P:y S D:xz D:x2-y2 D:xy D:xy D:z2 D:xy P:y S D:x2-y2 D:xy D:xz D:xy D:yz S D:z2 S P:y D:yz D:z2 S S P:x D:xy D:xy P:z P:z 3.340 -0.671 3.340 -2.893 -2.893 -2.893 -2.893 3.340 -6.607 -2.893 -2.893 -0.671 -2.893 -2.893 -9.150 -6.607 -2.893 -2.893 -2.893 3.340 -2.893 -2.893 -9.150 3.434 -2.893 -2.893 -2.893 3.340 -2.893 -3.937 -2.893 -6.607 -9.150 3.340 -2.893 -3.937 3.434 -9.150 -2.893 3.340 -0.671 -9.150 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.00 0.80 0.80 1.33 1.00 0.80 0.80 0.80 0.00 0.80 0.80 1.33 0.00 0.80 0.80 0.80 0.00 0.80 1.00 0.80 1.00 1.33 0.00 0.80 1.00 0.00 1.33 0.80 0.00 0.00 1.33 32 32 27 26 28 31 28 31 38 29 28 27 30 33 14 36 26 31 26 32 27 31 20 36 26 32 27 29 29 29 26 35 7 28 28 30 38 7 30 30 29 24 Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb Nb Nb H O Nb Nb Nb H O Nb Nb Nb O 2.369 0.00 314 A 6.60 5.87 5.15 4.40 4.09 4.03 3.67 3.40 3.13 3.08 2.84 -2.68 2.64 2.07 2.05 2.03 1.98 -1.97 1.90 1.87 1.87 1.77 1.75 -1.73 1.72 1.66 1.62 1.58 1.53 1.53 1.50 -1.45 -1.42 1.37 1.36 1.28 -1.22 1.21 -1.20 1.20 -1.18 1.11 1.05 1.03 1.03 1 1 2 2 2 2 2 2 1 2 5 4 2 2 2 1 2 5 2 6 2 3 1 4 3 2 3 1 1 2 2 5 2 6 2 1 4 2 4 3 3 2 5 3 3 S S D:x2-y2 D:yz S D:xy D:x2-y2 S S D:z2 S P:y D:z2 S D:yz S D:yz S D:xy S D:z2 D:xy S P:z D:xz D:x2-y2 D:xy P:y P:y D:xz D:z2 S P:y S D:yz P:x P:y S P:x D:xy D:z2 D:xy S D:x2-y2 D:yz -6.607 -6.607 -2.893 -2.893 3.434 -2.893 -2.893 3.434 -6.607 -2.893 -3.937 -0.671 -2.893 3.434 -2.893 -6.607 -2.893 -3.937 -2.893 1.436 -2.893 3.340 -6.607 -0.671 3.340 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 -3.937 11.126 1.436 -2.893 -9.150 -0.671 3.434 -0.671 3.340 3.340 -2.893 -3.937 3.340 3.340 1.00 1.00 0.80 0.80 0.00 0.80 0.80 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.00 1.00 0.00 0.00 0.80 0.00 1.33 1.33 0.80 0.80 1.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 34 35 30 30 35 32 32 34 37 28 29 28 31 36 32 38 31 30 30 30 26 31 36 28 27 26 32 14 24 31 33 28 8 32 26 11 33 37 27 29 28 28 31 33 27 H H Nb Nb H Nb Nb H H Nb Nb Nb Nb H Nb H Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb O Nb H Nb Nb Nb Nb Nb Nb Nb 2.537 0.00 315 A 7.22 5.91 4.64 3.74 3.64 3.63 3.29 3.21 -2.99 2.83 2.76 2.72 2.71 2.40 2.33 2.28 2.17 2.13 2.07 2.07 1.83 1.76 1.70 1.59 1.56 -1.48 1.35 1.34 -1.33 1.28 1.27 1.23 1.20 1.19 -1.15 1.12 -1.08 1.06 1.03 2 2 1 2 2 3 1 2 4 2 2 6 1 2 2 2 2 5 2 2 1 2 2 2 2 5 3 2 4 4 1 1 2 1 2 3 4 2 3 D:z2 D:x2-y2 S D:x2-y2 D:z2 D:xz S D:z2 P:x D:xy D:xy S P:y D:x2-y2 D:z2 D:x2-y2 D:xy S D:yz D:xy P:z S D:yz D:xz D:yz S D:z2 S P:y P:z P:z P:z D:xy P:y P:y D:x2-y2 P:z D:x2-y2 D:xy -2.893 -2.893 -6.607 -2.893 -2.893 3.340 -6.607 -2.893 -0.671 -2.893 -2.893 1.436 -9.150 -2.893 -2.893 -2.893 -2.893 -3.937 -2.893 -2.893 -9.150 3.434 -2.893 -2.893 -2.893 -3.937 3.340 3.434 -0.671 -0.671 -9.150 -9.150 -2.893 -9.150 11.126 3.340 -0.671 -2.893 3.340 0.80 0.80 1.00 0.80 0.80 0.00 1.00 0.80 0.00 0.80 0.80 0.00 1.33 0.80 0.80 0.80 0.80 1.00 0.80 0.80 1.33 0.00 0.80 0.80 0.80 1.00 0.00 0.00 0.00 0.00 1.33 1.33 0.80 1.33 0.00 0.00 0.00 0.80 0.00 29 30 35 29 33 27 36 27 27 27 30 26 24 27 26 32 32 30 29 31 3 35 32 27 31 26 30 36 33 29 19 16 29 16 24 30 30 31 33 Nb Nb H Nb Nb Nb H Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb H Nb Nb O O Nb O O Nb Nb Nb Nb 2.581 0.00 316 A 12.99 6.24 5.89 -5.46 -5.43 4.98 4.82 4.64 4.37 4.19 4.00 3.65 3.45 2.84 2.81 2.80 2.53 2.11 -2.06 1.94 1.92 -1.87 1.84 1.79 1.76 1.63 -1.56 1.55 1.46 1.46 1.45 -1.42 1.34 1.31 1.29 1.24 1.23 1.22 1.22 1.21 -1.18 1.09 -1.08 1.05 1.05 1.02 -1.02 3 3 2 4 4 2 1 3 2 2 3 5 2 1 3 6 1 3 4 3 2 2 2 2 3 2 5 4 1 2 2 4 1 3 3 1 2 2 3 1 2 6 2 6 1 6 2 D:xz D:xz D:z2 P:z P:x D:x2-y2 S D:xz D:z2 D:x2-y2 D:xz S D:x2-y2 S D:yz S S D:xz P:z D:z2 D:xy P:z D:xz D:yz D:xz D:yz S P:z P:z D:xy S P:x S D:z2 D:x2-y2 P:x D:z2 D:yz D:x2-y2 P:x P:z S P:z S P:z S P:x 3.340 3.340 -2.893 -0.671 -0.671 -2.893 -6.607 3.340 -2.893 -2.893 3.340 -3.937 -2.893 -6.607 3.340 1.436 -6.607 3.340 -0.671 3.340 -2.893 11.126 -2.893 -2.893 3.340 -2.893 -3.937 -0.671 -9.150 -2.893 3.434 -0.671 -6.607 3.340 3.340 -9.150 -2.893 -2.893 3.340 -9.150 11.126 1.436 11.126 1.436 -9.150 1.436 11.126 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.00 0.80 0.80 0.00 1.00 0.80 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 1.00 0.00 1.33 0.80 0.00 0.00 1.00 0.00 0.00 1.33 0.80 0.80 0.00 1.33 0.00 0.00 0.00 0.00 1.33 0.00 0.00 33 27 29 33 27 29 38 32 27 30 30 31 27 37 32 29 36 29 28 29 27 21 28 28 28 30 28 31 24 29 37 29 35 30 30 3 28 32 29 25 16 28 5 32 16 26 17 Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb H Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb H Nb H Nb Nb O Nb Nb Nb O O Nb O Nb O Nb O 2.686 0.00 317 A 15.17 5.93 5.25 4.99 4.60 4.51 -3.97 3.38 3.33 3.31 3.23 3.15 -3.06 2.84 2.66 2.64 -2.62 2.61 2.37 2.26 2.20 2.03 -2.01 -2.01 -1.89 1.87 1.79 1.76 1.74 1.70 1.66 1.65 1.63 1.54 1.42 1.37 1.36 1.30 1.23 1.19 1.18 1.17 1.15 -1.10 1.09 -1.06 1.05 1.04 1 2 5 1 1 3 4 2 3 5 3 2 4 3 6 6 4 3 2 2 1 3 5 5 5 1 3 2 3 5 2 3 3 2 1 3 1 1 2 2 3 4 4 2 6 5 2 2 S D:z2 S S S D:xy P:x D:yz D:xy S D:z2 D:x2-y2 P:z D:xz S S P:z D:yz S D:x2-y2 S D:z2 S S S P:x D:yz D:yz D:z2 S D:xy D:xz D:z2 D:z2 P:z D:xy P:x P:z S D:z2 D:x2-y2 P:y P:x P:x S S D:yz D:yz -6.607 -2.893 -3.937 -6.607 -6.607 3.340 -0.671 -2.893 3.340 -3.937 3.340 -2.893 -0.671 3.340 1.436 1.436 -0.671 3.340 3.434 -2.893 -6.607 3.340 -3.937 -3.937 -3.937 -9.150 3.340 -2.893 3.340 -3.937 -2.893 3.340 3.340 -2.893 -9.150 3.340 -9.150 -9.150 3.434 -2.893 3.340 -0.671 -0.671 11.126 1.436 -3.937 -2.893 -2.893 1.00 0.80 1.00 1.00 1.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 1.00 1.00 1.00 1.33 0.00 0.80 0.00 1.00 0.80 0.00 0.00 0.80 1.33 0.00 1.33 1.33 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.80 38 32 31 37 36 32 32 30 27 30 26 31 32 33 29 26 33 32 38 32 35 28 32 29 28 23 33 27 32 33 27 30 30 29 12 33 17 19 37 26 29 29 31 17 28 26 31 29 H Nb Nb H H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb H Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O H Nb Nb Nb Nb O Nb Nb Nb Nb 2.804 0.00 318 A 12.77 7.93 -7.65 7.28 6.13 5.90 5.32 5.20 5.15 4.72 4.35 4.02 3.91 -3.68 3.31 3.14 -2.83 2.82 2.71 2.66 2.21 1.91 1.88 1.84 1.81 1.70 1.64 -1.64 1.60 1.50 1.48 -1.43 1.41 1.41 1.40 1.38 1.37 1.31 1.30 -1.22 -1.20 1.14 1.13 1.11 -1.07 -1.04 1.04 3 5 4 3 1 3 5 4 3 3 5 4 3 5 3 3 4 5 3 2 4 3 2 2 3 3 2 5 4 3 3 2 1 3 3 3 2 3 2 2 2 1 3 1 4 6 2 D:x2-y2 S P:x D:xy S D:z2 S P:x D:xy D:x2-y2 S P:y D:xy S D:xy D:x2-y2 P:x S D:z2 D:x2-y2 P:y D:yz D:z2 D:x2-y2 D:x2-y2 D:xz D:z2 S P:x D:xy D:yz P:y S D:xz D:yz D:yz D:xy D:xy D:xz P:z P:y P:z D:xz S P:x S S 3.340 -3.937 -0.671 3.340 -6.607 3.340 -3.937 -0.671 3.340 3.340 -3.937 -0.671 3.340 -3.937 3.340 3.340 -0.671 -3.937 3.340 -2.893 -0.671 3.340 -2.893 -2.893 3.340 3.340 -2.893 -3.937 -0.671 3.340 3.340 11.126 -6.607 3.340 3.340 3.340 -2.893 3.340 -2.893 11.126 11.126 -9.150 3.340 -6.607 -0.671 1.436 3.434 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.33 0.00 1.00 0.00 0.00 0.00 32 28 32 32 37 26 32 31 33 27 26 31 28 31 27 28 28 33 31 32 33 26 28 27 31 29 32 29 29 26 29 25 34 31 31 32 33 31 29 23 13 12 33 35 26 29 37 Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb Nb O O O Nb H Nb Nb H 2.876 0.00 319 A 15.45 7.14 5.38 5.22 4.15 4.01 3.41 3.35 -3.06 2.99 2.73 2.73 2.60 2.43 2.42 2.41 2.33 2.22 -2.21 2.10 -2.04 1.93 1.92 1.87 -1.86 -1.84 -1.84 1.74 1.52 -1.42 1.38 1.35 -1.35 1.31 1.26 1.26 1.20 1.20 1.17 1.15 -1.13 1.12 1.08 -1.05 1.00 1 3 2 2 3 3 3 2 4 3 4 2 3 2 2 4 6 6 5 2 5 2 2 1 2 4 5 3 4 4 1 3 2 5 4 3 1 2 6 4 2 1 1 2 3 S D:xz D:x2-y2 S D:xy D:xz D:x2-y2 D:x2-y2 P:x D:xy P:z D:x2-y2 D:z2 D:xz D:z2 P:y S S S D:yz S D:xy D:xz P:x P:x P:x S D:z2 P:z P:y P:x D:yz P:x S P:z D:x2-y2 P:z D:xy S P:z P:z P:z P:x P:x D:xy -6.607 3.340 -2.893 3.434 3.340 3.340 3.340 -2.893 -0.671 3.340 -0.671 -2.893 3.340 -2.893 -2.893 -0.671 1.436 1.436 -3.937 -2.893 -3.937 -2.893 -2.893 -9.150 11.126 -0.671 -3.937 3.340 -0.671 -0.671 -9.150 3.340 11.126 -3.937 -0.671 3.340 -9.150 -2.893 1.436 -0.671 11.126 -9.150 -9.150 11.126 3.340 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.00 0.80 1.00 0.80 0.80 1.33 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 1.33 1.33 0.00 0.00 34 30 33 34 30 27 28 31 30 26 31 30 31 30 28 31 28 26 28 31 26 32 27 2 11 27 32 30 30 30 11 28 6 33 28 33 8 33 31 27 14 14 24 2 27 H Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb O Nb O Nb Nb Nb O Nb Nb Nb O O O O Nb 2.977 0.00 320 A 7.70 7.25 6.41 5.57 5.46 -5.09 5.00 4.87 4.48 4.39 3.67 3.37 -3.15 3.01 2.67 2.66 2.62 -2.27 1.93 1.92 1.86 -1.78 1.74 1.70 1.66 1.59 1.44 1.43 1.43 -1.39 1.38 1.35 1.23 1.22 1.21 -1.21 1.08 1.04 1.02 2 2 3 2 1 4 5 2 3 1 3 2 2 2 3 3 2 4 3 3 3 4 5 3 3 1 2 1 2 4 1 3 6 4 3 6 3 1 3 D:xy D:x2-y2 D:xz D:x2-y2 S P:x S D:z2 D:yz P:x D:yz D:yz P:z S D:z2 D:z2 D:x2-y2 P:y D:z2 D:x2-y2 D:z2 P:y S D:xy D:xy P:x D:xy S D:z2 P:y S D:xy S P:z D:yz S D:z2 P:y D:xz -2.893 -2.893 3.340 -2.893 -6.607 -0.671 -3.937 -2.893 3.340 -9.150 3.340 -2.893 11.126 3.434 3.340 3.340 -2.893 -0.671 3.340 3.340 3.340 -0.671 -3.937 3.340 3.340 -9.150 -2.893 -6.607 -2.893 -0.671 -6.607 3.340 1.436 -0.671 3.340 1.436 3.340 -9.150 3.340 0.80 0.80 0.00 0.80 1.00 0.00 1.00 0.80 0.00 1.33 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 0.80 1.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 31 26 29 31 36 29 26 31 29 4 31 27 9 36 30 33 30 29 28 31 26 27 33 30 33 24 32 37 33 33 38 32 33 29 27 26 29 23 31 Nb Nb Nb Nb H Nb Nb Nb Nb O Nb Nb O H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb H Nb Nb H Nb Nb Nb Nb Nb Nb O Nb 3.070 0.00 321 A -12.00 -10.49 9.75 6.67 6.26 5.88 5.64 4.79 4.37 4.19 4.19 4.03 3.78 3.55 3.35 3.06 2.92 2.79 2.65 2.64 2.49 2.40 2.23 2.08 2.05 2.03 1.97 1.88 1.86 1.66 -1.54 1.51 1.46 1.44 -1.38 1.33 1.32 1.26 -1.24 -1.23 1.20 1.10 1.02 -1.02 5 5 1 6 4 3 2 5 2 5 2 6 2 2 3 4 1 1 4 6 1 5 3 4 2 3 3 2 1 1 4 2 1 5 5 2 2 2 6 3 4 1 1 4 S S S S P:x D:xz D:yz S D:x2-y2 S D:z2 S D:z2 D:xy D:x2-y2 P:x S P:x P:x S S S D:xz P:y D:z2 D:xy D:xy D:yz P:z P:z P:x D:z2 P:y S S D:x2-y2 D:xy S S D:x2-y2 P:x P:z S P:y -3.937 -3.937 -6.607 1.436 -0.671 3.340 -2.893 -3.937 -2.893 -3.937 -2.893 1.436 -2.893 -2.893 3.340 -0.671 -6.607 -9.150 -0.671 1.436 -6.607 -3.937 3.340 -0.671 -2.893 3.340 3.340 -2.893 -9.150 -9.150 -0.671 -2.893 -9.150 -3.937 -3.937 -2.893 -2.893 3.434 1.436 3.340 -0.671 -9.150 -6.607 -0.671 1.00 1.00 1.00 0.00 0.00 0.00 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.80 0.00 0.00 1.00 1.33 0.00 0.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 1.33 1.33 0.00 0.80 1.33 1.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 1.00 0.00 31 28 34 28 33 30 27 26 33 27 27 31 33 33 26 31 37 21 29 26 35 29 27 30 32 30 28 30 10 12 30 30 1 30 33 26 31 34 33 31 28 16 38 26 Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H O Nb Nb H Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb Nb H Nb Nb Nb O H Nb 3.145 0.00 322 A 11.03 7.21 -6.38 6.23 5.62 4.63 4.46 3.66 3.50 3.46 3.46 2.94 -2.82 2.65 2.58 2.49 2.32 2.27 2.14 -2.13 2.11 2.09 2.09 1.97 1.89 1.80 -1.66 1.63 1.60 1.49 -1.45 1.44 1.44 -1.42 -1.38 1.37 1.32 -1.31 -1.20 1.18 1.18 -1.14 1.13 1.12 1.12 1.02 3 3 5 3 2 2 3 2 5 2 2 5 4 3 3 3 2 4 3 4 6 3 1 3 2 3 4 1 3 2 2 3 1 4 4 1 4 4 5 2 3 4 3 2 3 6 D:xz D:yz S D:yz D:x2-y2 D:xy D:x2-y2 D:x2-y2 S D:z2 D:z2 S P:x D:xz D:xy D:x2-y2 D:xz P:y D:x2-y2 P:y S D:x2-y2 P:y D:yz D:xy D:yz P:y P:z D:z2 D:yz P:z D:xy P:y P:y P:z P:y P:z P:z S D:x2-y2 D:x2-y2 P:z D:x2-y2 D:x2-y2 D:xy S 3.340 3.340 -3.937 3.340 -2.893 -2.893 3.340 -2.893 -3.937 -2.893 -2.893 -3.937 -0.671 3.340 3.340 3.340 -2.893 -0.671 3.340 -0.671 1.436 3.340 -9.150 3.340 -2.893 3.340 -0.671 -9.150 3.340 -2.893 11.126 3.340 -9.150 -0.671 -0.671 -9.150 -0.671 -0.671 -3.937 -2.893 3.340 -0.671 3.340 -2.893 3.340 1.436 0.00 0.00 1.00 0.00 0.80 0.80 0.00 0.80 1.00 0.80 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.80 0.00 0.00 1.33 0.00 0.80 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 28 31 30 32 33 32 29 30 33 27 31 31 32 31 30 31 27 32 27 29 28 30 15 26 33 27 28 25 26 28 11 28 23 27 27 14 29 28 26 32 28 32 33 27 32 30 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 3.203 0.00 323 A 9.99 -8.33 8.01 6.02 5.46 5.40 4.87 -4.30 4.24 4.12 3.99 3.90 3.84 3.63 -3.53 -3.50 3.29 2.94 2.80 2.60 2.47 2.32 2.26 2.26 2.23 2.18 -2.07 -2.03 1.97 1.94 1.94 1.93 -1.93 1.85 1.63 1.50 1.48 -1.40 1.30 -1.30 1.28 -1.28 1.24 1.19 1.16 1.15 -1.10 1.07 -1.05 1.05 1.00 5 5 5 5 3 5 3 4 3 3 3 3 3 4 4 4 2 3 1 2 2 1 2 5 2 3 4 5 2 3 3 2 4 3 1 2 2 4 3 2 1 2 2 4 2 2 2 3 2 1 2 S S S S D:yz S D:x2-y2 P:z D:z2 D:z2 D:yz D:yz D:z2 P:z P:z P:y D:z2 D:yz S D:z2 D:x2-y2 P:z D:yz S D:xy D:z2 P:x S D:xy D:z2 D:xz D:z2 P:x D:z2 P:z D:x2-y2 D:yz P:x D:xz P:z P:x P:y D:xz P:y D:yz D:x2-y2 P:z D:x2-y2 P:z P:z D:x2-y2 -3.937 -3.937 -3.937 -3.937 3.340 -3.937 3.340 -0.671 3.340 3.340 3.340 3.340 3.340 -0.671 -0.671 -0.671 -2.893 3.340 -6.607 -2.893 -2.893 -9.150 -2.893 -3.937 -2.893 3.340 -0.671 -3.937 -2.893 3.340 3.340 -2.893 -0.671 3.340 -9.150 -2.893 -2.893 -0.671 3.340 11.126 -9.150 11.126 -2.893 -0.671 -2.893 -2.893 11.126 3.340 11.126 -9.150 -2.893 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.80 0.80 1.33 0.80 1.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.00 1.33 0.80 0.80 0.00 0.00 0.00 1.33 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.33 0.80 27 28 31 30 29 33 30 32 30 31 32 27 32 27 30 30 29 30 35 31 31 25 29 32 27 28 27 29 33 27 28 33 28 26 3 29 27 31 29 17 4 6 31 32 30 32 15 33 10 19 26 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O Nb Nb Nb Nb O Nb O O Nb 3.321 0.00 324 A 5.45 4.56 4.26 4.22 3.85 3.31 3.23 3.17 3.16 2.63 2.58 2.51 2.51 2.45 2.35 2.17 2.11 2.07 2.07 2.02 -1.91 1.80 1.79 1.71 1.66 1.61 1.56 -1.55 1.44 -1.44 1.43 1.42 1.41 1.41 1.37 -1.35 -1.34 1.23 1.19 1.17 1.09 1.08 1.06 1.05 1.05 -1.03 -1.02 1.02 3 1 2 1 2 3 2 1 2 1 3 1 5 2 3 3 2 2 4 6 2 3 3 3 3 3 1 4 3 4 5 2 1 5 6 5 5 1 3 2 1 1 4 3 4 3 4 2 D:yz S D:yz S D:yz D:z2 D:x2-y2 S D:z2 P:z D:xz P:y S D:yz D:yz D:z2 D:xy D:xy P:z S P:z D:xy D:xy D:xy D:x2-y2 D:xz P:y P:z D:x2-y2 P:z S D:z2 S S S S S P:y D:xz S P:y P:z P:x D:z2 P:y D:yz P:y S 3.340 -6.607 -2.893 -6.607 -2.893 3.340 -2.893 -6.607 -2.893 -9.150 3.340 -9.150 -3.937 -2.893 3.340 3.340 -2.893 -2.893 -0.671 1.436 11.126 3.340 3.340 3.340 3.340 3.340 -9.150 -0.671 3.340 -0.671 -3.937 -2.893 -6.607 -3.937 1.436 -3.937 -3.937 -9.150 3.340 3.434 -9.150 -9.150 -0.671 3.340 -0.671 3.340 -0.671 3.434 0.00 1.00 0.80 1.00 0.80 0.00 0.80 1.00 0.80 1.33 0.00 1.33 1.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 1.00 0.80 1.00 1.00 0.00 1.00 1.00 1.33 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 29 35 32 38 27 32 27 34 30 12 27 1 26 33 27 30 27 30 31 30 17 30 32 28 26 28 20 28 31 30 32 27 37 29 26 28 31 12 33 35 15 17 31 26 28 32 29 38 Nb H Nb H Nb Nb Nb H Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb H Nb Nb Nb Nb O Nb H O O Nb Nb Nb Nb Nb H Jun23-2023 23:20:28 Nodes: 1 Procs: 1 Jun23-2023 23:20:29 Nodes: 1 Procs: 1 0 Jun23-2023 23:20:29 Nodes: 1 Procs: 1 Jun23-2023 23:20:30 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jun23-2023 23:20:31 Nodes: 1 Procs: 1 Jun23-2023 23:20:31 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun23-2023 23:20:41 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5