NOSYM -8 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep15-2023 15:27:09 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1618.6220999999987 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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.Ta ADF 2019 Sep15-2023 15:27:03 1 1 Tantalum TZP 4d t21.O ADF 2019 Sep15-2023 15:27:07 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep15-2023 15:27:01 1 1 Hydrogen TZP 776.53 27.05 810.13 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 -6.150 -6.074 -6.057 -5.996 -5.937 -5.804 -5.742 -5.189 -5.134 -4.948 0.573 0.590 0.610 0.710 0.981 1.047 1.102 1.130 1.246 1.445 A A A A A A A A A A A A A A A A A A A A 0.00000000031142 0.00024073188138 0.00018780071485 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 Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O H 2.3966 -1.2209 -1.3580 -1.1312 -1.1311 -1.2205 -1.0304 2.0271 2.4173 2.3245 2.4183 2.3392 2.3245 -1.0535 -1.0149 -1.1186 -1.1189 -1.1063 -1.0302 -1.1182 -1.1333 -1.1279 -1.0536 -1.1311 -1.1183 -1.1333 -1.0304 -1.0596 -1.1310 0.3238 2.0930 1.9306 1.9244 1.9306 1.9305 1.9306 1.9325 2.1641 2.0904 2.0912 2.0902 2.0873 2.0912 1.9319 1.8634 1.9241 1.9241 1.9248 1.9343 1.9323 1.9300 1.9304 1.9319 1.9297 1.9323 1.9300 1.9343 1.9306 1.9297 0.5808 6.0399 5.2669 5.4141 5.1757 5.1757 5.2665 5.0730 6.1015 6.0312 6.0676 6.0309 6.0657 6.0677 5.0977 5.1197 5.1736 5.1739 5.1599 5.0707 5.1596 5.1785 5.1727 5.0978 5.1774 5.1597 5.1785 5.0710 5.1057 5.1773 0.0954 2.4345 0.0234 0.0196 0.0249 0.0249 0.0234 0.0248 2.6746 2.4257 2.4803 2.4252 2.4710 2.4802 0.0239 0.0318 0.0209 0.0209 0.0216 0.0252 0.0263 0.0248 0.0248 0.0239 0.0240 0.0263 0.0248 0.0252 0.0233 0.0240 0.0000 14.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0327 14.0353 14.0364 14.0353 14.0369 14.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O H 2.395909 -1.150774 -1.238472 -1.130942 -1.130970 -1.150808 -1.113317 2.310486 2.393787 2.402216 2.394014 2.412259 2.402206 -1.132263 -0.722703 -1.216271 -1.216442 -1.209630 -1.101944 -1.115414 -1.125483 -1.129504 -1.132415 -1.137369 -1.115455 -1.125354 -1.102033 -1.142432 -1.137403 0.066522 1.883621 -0.866091 -0.485845 -0.982278 -0.982297 -0.867191 -1.055734 1.881609 1.897714 1.904277 1.897863 1.902292 1.904341 -1.072641 -0.807201 -1.167598 -1.168078 -1.157680 -1.031446 -0.968773 -0.960238 -0.967447 -1.072798 -0.982285 -0.968834 -0.959654 -1.031553 -1.088071 -0.982294 0.354310 1.973389 -0.998146 -0.643515 -1.032212 -1.032417 -0.991572 -0.994375 1.967420 1.950986 2.010350 1.946471 1.993056 2.012465 -1.031145 -0.815249 -1.169777 -1.172308 -1.156021 -0.988677 -1.001577 -1.020005 -1.020637 -1.030788 -1.044473 -1.002205 -1.025767 -0.985616 -1.036139 -1.044164 0.382648 -131.53857841 -39.71018731 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2.00 2.00 2.00 2.00 2 2 2 2 9 Ta Ta Ta Ta O -23.874 2.00 76 A 34.43 29.38 25.82 3.88 2.04 1.78 1.05 1 1 1 1 1 1 1 F:xyz F:z F:z3 F:z2y F:x F:y F:z2x -26.429 -26.429 -26.429 -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2 2 2 2 2 2 2 Ta Ta Ta Ta Ta Ta Ta -23.848 2.00 77 A 59.01 26.32 11.91 1.02 1.01 1 1 1 1 1 F:z2x F:x F:z3 F:z F:y -26.429 -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 2 2 2 2 2 Ta Ta Ta Ta Ta -23.821 2.00 78 A 57.40 22.15 14.24 3.92 1 1 1 1 F:z3 F:xyz F:z2x F:z -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2 2 2 2 Ta Ta Ta Ta -23.787 2.00 79 A 30.14 7.24 5.64 5.62 4.56 4.56 3.96 3.93 3.77 3.42 3.40 2.36 2.35 2.15 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S F:y S S S S S S S S S S S F:x S -26.243 -26.429 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.429 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 2 12 8 11 10 24 29 22 26 21 25 20 2 15 O Ta O O O O O O O O O O O Ta O -23.167 2.00 80 A 21.71 21.29 18.37 9.08 9.05 2.94 1.28 1.20 1.15 1.02 1 1 1 1 1 1 1 1 1 1 S S S S S S D:x2-y2 S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 -26.243 -26.243 -3.278 2.00 2.00 2.00 2.00 2.00 2.00 0.60 2.00 2.00 0.60 8 12 22 25 20 9 3 21 26 5 O O O O O O Ta O O Ta -23.063 2.00 81 A 15.62 15.49 11.17 10.94 8.70 8.41 7.92 7.84 3.02 2.01 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:yz D:yz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 -3.278 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.60 0.60 8 12 11 10 26 21 24 29 1 6 O O O O O O O O Ta Ta -23.025 2.00 82 A 34.46 15.00 8.58 8.33 5.59 5.27 3.96 3.68 1.76 1.75 1.64 1.08 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:yz S D:yz D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 -26.243 -3.278 -3.278 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.60 2.00 0.60 0.60 9 22 20 25 12 8 10 11 4 28 7 1 O O O O O O O O Ta O Ta Ta -22.977 2.00 83 A 28.60 28.57 5.91 5.81 3.47 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1 1 1 1 1 1 1 S S S S S S S S D:x2-y2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.60 20 25 24 29 12 8 10 11 7 O O O O O O O O Ta -22.513 2.00 87 A 20.41 20.39 12.76 12.74 5.56 5.52 5.18 5.15 3.35 2.33 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:yz D:yz S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 -3.278 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.60 0.60 2.00 2.00 21 26 11 10 29 24 12 8 6 1 20 25 O O O O O O O O Ta Ta O O -22.399 2.00 88 A 49.44 18.37 18.37 1.20 1.19 1 1 1 1 1 S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 22 20 25 11 10 O O O O O -22.180 2.00 89 A 17.19 16.64 13.62 13.18 10.43 10.17 4.27 4.16 1 1 1 1 1 1 1 1 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 29 24 21 26 11 10 8 12 O O O O O O O O -22.130 2.00 90 A 15.72 15.32 11.87 11.80 11.46 11.43 7.05 6.83 1 1 1 1 1 1 1 1 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 24 29 10 26 11 21 12 8 O O O O O O O O -21.951 2.00 91 A 45.74 42.47 1.96 1.96 1 1 1 1 S S D:yz D:yz -26.243 -26.243 -3.278 -3.278 2.00 2.00 0.60 0.60 14 23 7 4 O O Ta Ta -21.935 2.00 92 A 36.23 33.03 7.07 6.95 3.26 1.66 1.43 1 1 1 1 1 1 1 S S S S S D:yz D:yz -26.243 -26.243 -26.243 -26.243 -26.243 -3.278 -3.278 2.00 2.00 2.00 2.00 2.00 0.60 0.60 23 14 27 19 28 4 7 O O O O O Ta Ta -21.903 2.00 93 A 44.19 44.01 2.15 1.89 1 1 1 1 S S D:yz D:yz -26.243 -26.243 -3.278 -3.278 2.00 2.00 0.60 0.60 27 19 5 3 O O Ta Ta -21.884 2.00 94 A 47.57 19.54 19.29 2.17 1 1 1 1 S S S D:x2-y2 -26.243 -26.243 -26.243 -3.278 2.00 2.00 2.00 0.60 28 19 27 6 O O O Ta -21.827 2.00 95 A 46.60 21.48 7.42 7.42 2.51 2.17 2.14 1 1 1 1 1 1 1 S S S S D:x2-y2 S S -26.243 -26.243 -26.243 -26.243 -3.278 -26.243 -26.243 2.00 2.00 2.00 2.00 0.60 2.00 2.00 13 28 19 27 1 23 14 O O O O Ta 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-10.486 2.00 101 A 22.64 11.48 11.17 9.08 4.67 4.43 3.78 2.26 2.23 1.35 1.28 1.21 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:y P:y P:z D:yz D:yz P:z P:y P:y D:yz D:yz P:x D:yz D:yz D:yz -9.877 -9.877 -9.877 -9.877 -3.278 -3.278 -9.877 -9.877 -9.877 -3.278 -3.278 -9.877 3.659 3.659 -3.278 1.33 1.33 1.33 1.33 0.60 0.60 1.33 1.33 1.33 0.60 0.60 1.33 0.00 0.00 0.60 15 25 20 22 5 3 9 12 8 4 7 10 3 5 1 O O O O Ta Ta O O O Ta Ta O Ta Ta Ta -10.347 2.00 102 A 8.91 6.73 5.79 5.34 5.09 4.10 3.68 3.66 3.47 3.40 2.94 2.73 2.31 2.26 2.12 2.03 1.95 1.83 1.69 1.51 1.51 1.35 1.17 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 P:x P:z P:z P:x P:x D:x2-y2 P:x P:z P:x P:x P:z P:x P:z P:z P:y P:x D:x2-y2 P:y D:z2 D:x2-y2 P:y P:y D:xz P:z -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 -9.877 -3.278 -3.278 -9.877 -9.877 -3.278 -9.877 1.33 1.33 1.33 1.33 1.33 0.60 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.60 1.33 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O O O O O O O O O O O O O O O O O -6.543 2.00 149 A 12.68 12.47 8.01 7.95 6.08 3.47 3.29 3.24 3.07 2.43 1.93 1.82 1.79 1.78 1.68 1.65 1.54 1.53 1.47 1.27 1.10 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:x P:x P:z P:x P:z P:y P:z P:y P:x P:z P:x P:x P:x D:z2 P:x P:y D:z2 P:y P:y P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 -9.877 -9.877 -3.278 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.60 1.33 1.33 0.60 1.33 1.33 1.33 1.33 1.33 20 25 11 22 10 21 24 26 18 29 10 19 27 6 9 12 1 9 8 13 21 29 O O O O O O O O O O O O O Ta O O Ta O O O O O -6.411 2.00 150 A 8.28 7.07 5.80 5.44 4.18 4.13 4.09 4.08 4.05 4.01 3.99 3.96 3.38 3.32 2.92 2.07 1.95 1.95 1.93 1.82 1.38 1.17 1.16 1.08 1.08 1.07 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:z P:z P:y P:y P:y P:y P:x P:z P:z P:y P:y P:y P:z P:y P:x P:x P:x P:x P:z P:x P:x D:yz 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:y P:x P:z P:x P:y P:z P:x P:z P:x P:z P:x P:z P:x P:x P:y P:z P:y P:z P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 22 14 27 9 14 21 23 22 23 25 19 19 26 20 23 26 13 12 18 17 19 27 27 20 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 -6.154 2.00 155 A 14.96 6.85 6.12 5.05 4.91 4.40 3.45 3.44 3.36 3.35 3.20 3.13 2.76 2.45 1.69 1.56 1.47 1.42 1.40 1.39 1.36 1.21 1.18 1.14 1.13 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:z P:y P:y P:y P:z P:y P:z P:y P:x P:z P:z P:z P:y P:x P:x P:y P:x P:x P:y P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 22 9 11 10 14 19 9 27 23 29 26 24 21 20 21 25 13 13 23 28 26 15 14 28 23 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.150 2.00 156 A 18.40 14.82 10.35 10.05 5.09 4.37 4.19 3.33 3.07 3.04 2.59 2.06 1.77 1.33 1.15 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:x P:x P:x P:x P:z P:x P:y P:y P:x P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 28 23 14 11 27 19 10 24 10 29 24 29 21 11 12 25 O O O O O O O O O O O O O O O O O -6.074 2.00 157 A 12.49 11.62 7.77 7.60 7.24 6.85 5.16 4.71 3.61 3.23 3.16 2.96 1.97 1.87 1.49 1.44 1.38 1.27 1.21 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:y P:x P:x P:x P:x P:z P:y P:x P:z P:x P:y P:y P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 9 9 24 29 14 24 23 29 23 22 28 29 13 26 21 12 8 12 O O O O O O O O O O O O O O O O O O O -6.057 2.00 158 A 16.28 10.15 7.07 6.30 5.45 4.94 4.52 4.45 3.97 3.87 3.78 3.49 3.16 2.95 2.08 1.84 1.82 1.82 1.73 1.42 1.16 1.11 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:x P:x P:y P:y P:x P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 28 13 8 29 26 10 12 24 25 20 21 11 21 12 11 19 27 24 26 23 14 O O O O O O O O O O O O O O O O O O O O O O -5.996 2.00 159 A 19.91 7.09 6.47 6.02 5.07 4.81 4.63 3.26 2.77 2.76 2.75 2.75 2.63 2.35 2.33 2.05 1.62 1.52 1.44 1.42 1.14 1.12 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 P:y P:x P:x P:x P:z P:x P:x P:x P:x P:y P:y P:x P:y P:x P:z P:z P:y P:y P:y P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 18 11 16 17 10 22 17 23 26 21 9 9 14 16 10 29 24 12 8 24 18 10 O O O O O O O O O O O O O O O O O O O O O O O -5.937 2.00 160 A 11.45 10.06 8.13 5.26 4.96 4.95 4.32 4.30 3.98 3.92 3.91 2.26 2.25 2.23 2.09 1.82 1.71 1.65 1.59 1.17 1.11 1.09 1.07 1.06 1.02 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 P:x P:z P:z P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:y P:x P:x P:y P:x P:x P:y P:x P:y P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 17 16 19 9 27 26 21 8 12 18 29 16 24 21 26 28 11 24 11 10 10 19 27 29 20 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 -5.804 2.00 161 A 15.31 14.02 9.73 9.06 8.46 6.94 2.98 2.87 2.53 2.49 2.26 2.10 2.03 1.75 1.70 1.60 1.60 1.30 1.28 1.25 1.11 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:x P:x P:z P:z P:z P:y P:z P:y P:z P:z P:x P:x P:y P:y P:x P:z P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 12 25 20 24 29 21 29 26 24 18 17 19 27 17 16 12 16 16 8 29 O O O O O O O O O O O O O O O O O O O O O -5.742 2.00 162 A 11.00 10.33 9.39 7.91 6.98 6.33 6.20 6.14 5.49 5.04 2.77 2.61 2.52 2.05 1.55 1.39 1.14 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:y P:x P:y P:x P:y P:y P:x P:z P:x P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 21 11 10 11 10 21 20 26 25 29 24 10 15 12 22 25 29 8 O O O O O O O O O O O O O O O O O O O -5.189 2.00 163 A 40.51 21.46 19.57 2.63 1.99 1.81 1.81 1.71 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 17 16 16 16 17 13 18 O O O O O O O O -5.134 2.00 164 A 21.62 21.18 20.90 10.85 7.66 6.10 1.56 1.39 1.39 1.00 1 1 1 1 1 1 1 1 1 2 P:z P:y P:y P:x P:x P:z P:z P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 0.004 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 18 16 17 16 17 17 16 8 12 2 O O O O O O O O O Ta -4.948 2.00 165 A 21.24 19.85 15.85 12.06 11.10 10.73 7.86 1 1 1 1 1 1 1 P:z P:x P:z P:y P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 17 16 16 17 16 17 O O O O O O O 0.573 0.00 166 A 23.71 13.89 8.17 4.32 3.98 3.71 3.51 3.36 3.08 2.93 2.93 2.87 2.84 2.43 2.42 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 D:z2 D:z2 D:x2-y2 D:x2-y2 P:x D:xy D:xy D:xz D:xz P:x D:xz D:xz P:x D:xy D:xy S -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 -9.877 -3.278 -3.278 1.493 0.60 0.60 0.60 0.60 1.33 0.60 0.60 0.60 0.60 1.33 0.60 0.60 1.33 0.60 0.60 0.00 6 1 6 1 22 7 4 5 7 25 4 3 20 5 3 6 Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta O Ta Ta Ta 0.590 0.00 167 A 15.06 13.26 11.93 11.83 6.86 5.93 4.22 3.21 2.41 2.25 2.07 1.72 1.71 1.43 1.38 1.33 1.32 1.32 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:xy D:xz D:xy D:xy D:xz D:xz P:z P:z D:x2-y2 P:z P:z P:y D:z2 P:y P:y P:y D:yz -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -9.877 -3.278 -9.877 -9.877 -9.877 -3.278 -9.877 -9.877 -9.877 -3.278 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 1.33 1.33 0.60 1.33 1.33 1.33 0.60 1.33 1.33 1.33 0.60 7 7 4 4 3 5 3 5 24 29 4 10 11 29 7 26 21 24 4 Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O O O Ta O O O Ta 0.610 0.00 168 A 15.57 13.16 13.07 10.91 7.34 7.27 6.81 6.63 -5.81 5.13 4.86 -3.70 -3.66 3.00 2.80 2.47 2.41 2.38 1.12 1.06 3 3 3 3 3 3 2 1 2 1 2 2 2 3 2 1 2 2 1 1 S S S S S S S D:z2 S S S S S S S D:x2-y2 S S D:xy D:xz 1.493 1.493 1.493 1.493 1.493 1.493 -5.945 -3.278 -5.945 -6.641 2.836 -5.945 -5.945 1.493 -5.945 -3.278 -5.945 -5.945 -3.278 -3.278 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.60 2.00 1.00 0.00 2.00 2.00 0.00 2.00 0.60 2.00 2.00 0.60 0.60 6 4 7 2 3 5 2 1 1 30 30 5 3 1 6 1 4 7 4 4 Ta Ta Ta Ta Ta Ta Ta Ta Ta H H Ta Ta Ta Ta Ta Ta Ta Ta Ta 0.710 0.00 169 A 10.36 8.52 6.99 6.08 5.59 5.20 4.03 3.89 3.55 3.47 3.32 3.31 3.13 2.44 2.04 1.71 1.52 1.21 1.17 1.12 1.10 1.08 1 1 3 1 1 1 1 1 1 3 3 3 1 1 1 1 1 2 2 2 1 1 D:xy D:xy S D:xz D:z2 D:xz D:x2-y2 D:z2 D:xz S S S D:xz D:xy D:xy P:x S D:xy S D:xy D:yz D:z2 -3.278 -3.278 1.493 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 1.493 1.493 1.493 -3.278 -3.278 -3.278 -9.877 -6.641 3.659 2.836 3.659 -3.278 -3.278 0.60 0.60 0.00 0.60 0.60 0.60 0.60 0.60 0.60 0.00 0.00 0.00 0.60 0.60 0.60 1.33 1.00 0.00 0.00 0.00 0.60 0.60 3 5 2 3 1 5 1 6 7 1 5 3 4 7 4 22 30 3 30 5 5 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O H Ta H Ta Ta Ta 0.981 0.00 170 A 11.46 11.40 9.21 8.89 8.85 5.62 5.54 5.50 5.18 4.18 3.76 3.73 2.41 -1.79 -1.76 1.51 1.48 1.17 1.14 1.09 1.05 3 3 1 1 3 1 2 3 2 1 2 2 1 2 2 1 1 1 1 1 1 S S D:z2 S S D:z2 S S S D:x2-y2 S S D:z2 P:y P:y D:x2-y2 D:xz P:y D:z2 P:y D:xy 1.493 1.493 -3.278 -6.641 1.493 -3.278 -5.945 1.493 2.836 -3.278 -5.945 -5.945 -3.278 0.004 0.004 -3.278 -3.278 -9.877 -3.278 -9.877 -3.278 0.00 0.00 0.60 1.00 0.00 0.60 2.00 0.00 0.00 0.60 2.00 2.00 0.60 0.00 0.00 0.60 0.60 1.33 0.60 1.33 0.60 4 7 1 30 2 6 2 6 30 1 4 7 5 3 5 6 3 11 3 10 6 Ta Ta Ta H Ta Ta Ta Ta H Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta 1.047 0.00 171 A 9.18 9.03 7.01 6.87 6.78 5.65 5.54 5.40 5.07 4.14 4.04 3.96 3.88 2.91 2.67 2.52 2.17 1.77 1.58 1.55 1.52 1.49 -1.43 1.40 -1.35 -1.33 -1.33 1.33 1.22 1.10 1.07 1.05 -1.04 3 3 1 3 2 2 2 1 3 2 2 3 3 2 3 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 S S D:z2 S S S S D:z2 S S S S S S S S D:x2-y2 D:xz D:xy D:xz D:xz D:xy S P:y P:y P:y P:y P:y D:x2-y2 D:x2-y2 D:xz D:z2 S 1.493 1.493 -3.278 1.493 -5.945 -5.945 -5.945 -3.278 1.493 -5.945 -5.945 1.493 1.493 -5.945 1.493 -5.945 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 2.836 -9.877 0.004 0.004 0.004 -9.877 -3.278 -3.278 -3.278 3.659 -6.641 0.00 0.00 0.60 0.00 2.00 2.00 2.00 0.60 0.00 2.00 2.00 0.00 0.00 2.00 0.00 2.00 0.60 0.60 0.60 0.60 0.60 0.60 0.00 1.33 0.00 0.00 0.00 1.33 0.60 0.60 0.60 0.00 1.00 4 7 6 1 1 4 7 1 2 5 3 5 3 6 6 2 6 3 4 7 5 7 30 21 4 1 7 26 5 1 4 1 30 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H O Ta Ta Ta O Ta Ta Ta Ta H 1.102 0.00 172 A 16.59 16.32 13.13 12.72 12.69 12.25 9.25 9.07 -3.25 -3.22 -2.60 -2.38 -1.81 1.31 -1.26 1.24 1.12 1.11 3 3 3 2 3 2 2 2 2 2 2 2 2 1 2 2 2 1 S S S S S S S S P:z P:z P:z P:z P:z D:xz P:z D:z2 D:xz P:z 1.493 1.493 1.493 -5.945 1.493 -5.945 -5.945 -5.945 0.004 0.004 0.004 0.004 0.004 -3.278 0.004 3.659 3.659 -9.877 0.00 0.00 0.00 2.00 0.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 1.33 7 4 3 7 5 4 3 5 7 4 5 3 6 1 1 5 6 9 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O 1.130 0.00 173 A 20.56 19.98 14.10 12.06 11.64 6.41 3.42 3.18 -2.99 2.27 2.26 -2.22 -2.12 -2.12 1.52 1.46 1.36 3 3 2 2 3 2 1 1 2 1 1 2 2 2 1 1 2 S S S S S S D:xy D:xy P:x S D:z2 P:x P:x P:x D:xz D:xz S 1.493 1.493 -5.945 -5.945 1.493 -5.945 -3.278 -3.278 0.004 -6.641 -3.278 0.004 0.004 0.004 -3.278 -3.278 2.836 0.00 0.00 2.00 2.00 0.00 2.00 0.60 0.60 0.00 1.00 0.60 0.00 0.00 0.00 0.60 0.60 0.00 6 2 6 2 1 1 3 5 6 30 1 5 3 1 4 7 30 Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta Ta Ta Ta H 1.246 0.00 174 A 14.64 14.21 6.21 5.28 4.41 4.18 4.15 3.56 2.88 2.49 2.11 1.80 1.69 1.64 1.60 1.52 1.51 1.43 1.33 1.22 1.20 1.16 1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 D:xy D:xy D:xz D:xz P:x D:xz P:x D:xz D:x2-y2 D:xy D:xz D:z2 D:xy D:xy P:y D:xz P:y D:xy D:xz D:yz D:z2 D:xz D:x2-y2 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -9.877 3.659 -9.877 3.659 -3.278 -3.278 -3.278 3.659 -3.278 0.60 0.60 0.60 0.60 1.33 0.60 1.33 0.60 0.60 0.60 0.60 0.60 0.00 0.60 1.33 0.00 1.33 0.00 0.60 0.60 0.60 0.00 0.60 3 5 7 4 25 5 20 3 5 7 6 3 3 4 21 7 26 5 1 1 4 4 3 Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta Ta 1.445 0.00 175 A 14.27 12.58 11.85 11.45 4.69 3.97 3.29 2.70 2.57 2.46 2.12 2.09 2.04 2.01 1.96 1.87 1.57 1.45 1.36 1.27 1.25 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:x2-y2 P:y D:x2-y2 P:y P:z P:y P:y P:z P:z P:z D:z2 D:xz D:z2 D:xz D:z2 D:xz D:z2 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 3.659 -3.278 3.659 -3.278 3.659 -3.278 3.659 0.60 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.60 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.60 0.00 0.60 0.00 0.60 0.00 4 7 5 3 7 4 5 14 3 23 23 27 19 14 27 19 4 1 7 7 5 5 3 Ta Ta Ta Ta Ta Ta Ta O Ta O O O O O O O Ta Ta Ta Ta Ta Ta Ta 1.452 0.00 176 A 16.28 16.25 5.54 5.01 4.68 4.53 4.16 3.28 2.76 2.67 2.32 2.31 2.31 2.20 2.04 1.93 1.64 1.56 1.48 1.46 1.37 -1.27 1.22 1.07 1.06 1.01 1 1 1 1 3 3 1 1 1 2 1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 1 D:z2 D:z2 D:x2-y2 D:x2-y2 S S D:xy S P:y D:z2 P:y S D:z2 S P:z P:z D:xy P:z P:z S S S P:y P:y D:xz D:yz -3.278 -3.278 -3.278 -3.278 1.493 1.493 -3.278 -6.641 -9.877 3.659 -9.877 -5.945 3.659 -5.945 -9.877 -9.877 3.659 -9.877 -9.877 -5.945 -5.945 2.836 -9.877 -9.877 -3.278 -3.278 0.60 0.60 0.60 0.60 0.00 0.00 0.60 1.00 1.33 0.00 1.33 2.00 0.00 2.00 1.33 1.33 0.00 1.33 1.33 2.00 2.00 0.00 1.33 1.33 0.60 0.60 5 3 3 5 5 3 1 30 19 3 27 5 5 3 27 19 1 25 20 4 7 30 13 15 3 3 Ta Ta Ta Ta Ta Ta Ta H O Ta O Ta Ta Ta O O Ta O O Ta Ta H O O Ta Ta 1.491 0.00 177 A 21.47 15.91 5.29 4.21 3.82 3.54 3.30 3.05 2.98 2.72 2.58 1.97 1.95 1.88 1.77 1.64 1.54 1.54 1.15 1.14 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 D:xy D:xy P:y P:y D:xy D:xy D:xz D:xy D:xy D:xy D:xz D:xz P:x D:xz P:x D:z2 P:x P:x D:xy D:x2-y2 -3.278 -3.278 -9.877 -9.877 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 -3.278 -9.877 -9.877 3.659 -3.278 0.60 0.60 1.33 1.33 0.60 0.60 0.60 0.60 0.00 0.60 0.60 0.60 1.33 0.60 1.33 0.60 1.33 1.33 0.00 0.60 6 1 28 13 5 3 5 4 6 7 4 7 27 3 19 3 14 23 1 2 Ta Ta O O Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O O Ta Ta 1.521 0.00 178 A 19.05 13.83 5.55 5.14 5.11 5.07 4.67 4.27 3.86 3.85 2.83 2.50 2.44 1.80 1.58 1.52 1.51 1.50 1.30 1.22 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 D:xz D:xz D:xy D:xz D:xy P:z D:xy D:xy D:xz P:z P:x D:xz P:x D:z2 D:xz D:z2 P:x P:x D:z2 D:xz D:xz -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 -3.278 -9.877 -9.877 3.659 -9.877 -3.278 3.659 -3.278 -9.877 -9.877 -3.278 -3.278 -3.278 0.60 0.60 0.60 0.60 0.60 1.33 0.60 0.60 0.60 1.33 1.33 0.00 1.33 0.60 0.00 0.60 1.33 1.33 0.60 0.60 0.60 6 1 4 4 5 28 7 3 7 13 23 6 14 6 1 7 27 19 1 3 5 Ta Ta Ta Ta Ta O Ta Ta Ta O O Ta O Ta Ta Ta O O Ta Ta Ta 1.538 0.00 179 A 17.11 14.00 7.53 7.49 6.65 6.32 5.95 4.49 4.46 4.39 3.92 2.76 -2.71 2.25 1.68 -1.58 1.57 -1.52 1.50 1.42 1.38 1.34 -1.33 1.28 1.23 1.17 -1.10 3 2 2 2 3 2 2 3 3 3 1 1 2 2 1 2 1 2 1 1 1 2 2 1 1 2 2 S S S S S S S S S S S D:xy P:y D:xy D:xz P:x D:x2-y2 P:x D:xz D:z2 D:z2 S D:xy D:z2 D:xz D:z2 D:xy 1.493 -5.945 -5.945 -5.945 1.493 -5.945 -5.945 1.493 1.493 1.493 -6.641 -3.278 0.004 3.659 -3.278 0.004 -3.278 0.004 -3.278 -3.278 -3.278 2.836 3.659 -3.278 -3.278 3.659 3.659 0.00 2.00 2.00 2.00 0.00 2.00 2.00 0.00 0.00 0.00 1.00 0.60 0.00 0.00 0.60 0.00 0.60 0.00 0.60 0.60 0.60 0.00 0.00 0.60 0.60 0.00 0.00 2 2 3 5 1 6 1 3 5 6 30 2 2 2 7 2 7 6 5 4 2 30 5 3 4 4 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta Ta Ta 1.697 0.00 180 A 23.95 18.71 15.89 11.46 3.92 3.91 3.74 -2.98 2.89 2.57 2.46 2.43 -2.40 2.21 -1.68 1.58 1.54 1.40 1.36 1.35 1.18 2 3 2 3 2 1 2 2 2 1 2 1 2 2 2 1 2 3 2 3 1 S S S S S S S P:x S D:z2 S D:z2 P:x S P:x D:x2-y2 D:x2-y2 S D:x2-y2 S D:x2-y2 -5.945 1.493 -5.945 1.493 -5.945 -6.641 -5.945 0.004 2.836 -3.278 -5.945 -3.278 0.004 -5.945 0.004 -3.278 3.659 1.493 3.659 1.493 -3.278 2.00 0.00 2.00 0.00 2.00 1.00 2.00 0.00 0.00 0.60 2.00 0.60 0.00 2.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 1 1 6 6 7 30 4 1 30 4 3 7 6 5 2 6 7 7 4 4 5 Ta Ta Ta Ta Ta H Ta Ta H Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 1.709 0.00 181 A 18.62 18.24 13.94 13.90 11.93 11.68 5.65 5.59 -2.27 -1.77 -1.65 -1.48 -1.34 1.14 1.12 -1.06 -1.01 2 2 3 3 2 2 3 3 2 2 2 2 2 1 1 2 2 S S S S S S S S P:z P:z P:z P:y P:y D:yz D:xz D:yz P:y -5.945 -5.945 1.493 1.493 -5.945 -5.945 1.493 1.493 0.004 0.004 0.004 0.004 0.004 -3.278 -3.278 3.659 0.004 2.00 2.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 5 3 3 5 4 7 7 4 5 3 2 4 7 1 3 1 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 1.729 0.00 182 A 10.97 9.12 8.77 8.43 4.03 3.73 3.32 3.09 2.95 2.89 2.75 2.66 2.62 2.54 2.29 2.18 2.14 1.91 1.71 1.53 1.52 1.51 1.28 1.11 1.09 1.05 1.01 1 1 1 1 1 1 1 2 1 2 2 3 3 2 1 1 1 1 1 2 1 2 1 1 2 1 1 D:z2 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 P:z D:z2 P:z S S S S D:z2 P:z D:xy P:z D:xz P:z D:z2 D:xy D:z2 P:z P:y D:xz D:x2-y2 P:y -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 3.659 -9.877 -5.945 -5.945 1.493 1.493 3.659 -9.877 -3.278 -9.877 -3.278 -9.877 3.659 -3.278 3.659 -9.877 -9.877 3.659 -3.278 -9.877 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.00 1.33 2.00 2.00 0.00 0.00 0.00 1.33 0.60 1.33 0.60 1.33 0.00 0.60 0.00 1.33 1.33 0.00 0.60 1.33 3 5 7 4 4 7 25 3 20 7 4 7 4 5 23 3 14 5 19 7 5 4 27 19 1 5 27 Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta O Ta O Ta O Ta Ta Ta O O Ta Ta O 1.832 0.00 183 A 12.70 8.59 7.29 6.56 5.73 5.47 3.83 3.64 2.33 2.15 2.01 1.99 1.88 1.85 1.71 1.69 1.68 1.67 1.65 1.61 1.51 1.38 1.25 1.15 1.08 1.03 1 1 1 1 1 1 2 2 2 1 2 2 1 1 1 3 1 3 1 2 3 1 2 1 2 2 D:z2 D:z2 D:x2-y2 S D:x2-y2 P:y S S D:z2 D:xz S S D:z2 P:y P:z S P:y S D:xy D:z2 S P:z D:x2-y2 D:z2 S D:x2-y2 -3.278 -3.278 -3.278 -6.641 -3.278 -9.877 2.836 -5.945 3.659 -3.278 -5.945 -5.945 -3.278 -9.877 -9.877 1.493 -9.877 1.493 -3.278 3.659 1.493 -9.877 3.659 -3.278 -5.945 3.659 0.60 0.60 0.60 1.00 0.60 1.33 0.00 2.00 0.00 0.60 2.00 2.00 0.60 1.33 1.33 0.00 1.33 0.00 0.60 0.00 0.00 1.33 0.00 0.60 2.00 0.00 7 4 4 30 7 22 30 1 7 4 4 7 5 14 14 4 23 7 1 4 1 23 4 3 6 7 Ta Ta Ta H Ta O H Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta Ta Ta O Ta Ta Ta Ta 1.926 0.00 184 A 22.56 14.20 5.36 5.35 4.34 4.04 3.78 2.70 2.62 2.11 1.57 1.57 1.40 1.38 1.24 1.20 1.14 1.07 1.07 1.04 1 1 1 1 1 1 2 2 2 1 3 3 1 1 1 1 1 2 1 1 D:xz D:xz D:xz P:z D:xz P:z D:xz S S D:z2 S S D:z2 D:z2 D:xy D:yz D:xy D:xz P:x P:z -3.278 -3.278 -3.278 -9.877 -3.278 -9.877 3.659 -5.945 -5.945 -3.278 1.493 1.493 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -9.877 -9.877 0.60 0.60 0.60 1.33 0.60 1.33 0.00 2.00 2.00 0.60 0.00 0.00 0.60 0.60 0.60 0.60 0.60 0.00 1.33 1.33 1 6 3 13 5 28 1 7 4 1 7 4 6 5 4 6 7 6 19 8 Ta Ta Ta O Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O 1.978 0.00 185 A 19.05 18.81 5.40 4.65 2.76 2.39 2.29 2.19 2.00 1.98 1.85 1.61 1.59 1.41 1.26 1.24 1.11 1.05 1.01 1 1 1 1 2 2 1 1 1 1 2 1 3 3 1 1 1 1 3 D:xy D:xy P:y P:y D:xy S D:xy D:x2-y2 D:xy D:z2 D:xy D:z2 S S D:xy D:x2-y2 P:y P:y S -3.278 -3.278 -9.877 -9.877 3.659 -5.945 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 1.493 1.493 -3.278 -3.278 -9.877 -9.877 1.493 0.60 0.60 1.33 1.33 0.00 2.00 0.60 0.60 0.60 0.60 0.00 0.60 0.00 0.00 0.60 0.60 1.33 1.33 0.00 6 1 13 28 6 2 4 6 7 5 1 2 1 2 5 2 24 29 6 Ta Ta O O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta 2.034 0.00 186 A 10.77 7.61 7.56 5.62 4.15 3.92 2.83 2.45 2.29 2.23 2.10 2.10 1.94 1.78 1.72 1.68 1.68 1.55 1.51 1.42 1.41 1.33 1.32 1.30 1.17 1.16 1.16 1.13 1.07 1.01 1 1 1 1 1 1 1 2 3 1 3 1 1 2 1 1 1 2 2 2 2 1 1 1 2 1 2 1 2 1 D:xz D:xz D:xz D:xy D:xy D:xz P:x D:yz S D:xz S P:x P:z D:xz P:x P:x D:x2-y2 S S D:xz D:yz D:z2 P:x D:x2-y2 D:xy P:x D:xz D:xz D:xy D:z2 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 3.659 1.493 -3.278 1.493 -9.877 -9.877 3.659 -9.877 -9.877 -3.278 -5.945 -5.945 3.659 3.659 -3.278 -9.877 -3.278 3.659 -9.877 3.659 -3.278 3.659 -3.278 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.00 0.00 0.60 0.00 1.33 1.33 0.00 1.33 1.33 0.60 2.00 2.00 0.00 0.00 0.60 1.33 0.60 0.00 1.33 0.00 0.60 0.00 0.60 3 1 5 7 4 6 19 1 3 7 5 14 13 5 21 27 7 3 5 1 6 5 11 3 7 23 4 4 4 4 Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O Ta O O Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta Ta Ta 2.045 0.00 187 A 12.27 9.16 6.80 6.00 5.09 4.94 3.93 3.56 3.55 3.03 2.89 2.73 2.58 2.52 2.30 2.30 2.12 2.07 1.74 1.65 1.54 1.48 1.25 1.03 1.02 1.02 1.01 1.01 1 1 1 1 1 1 1 1 3 2 3 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 D:xz D:xy D:xz D:xy D:xy D:xy P:x D:xy S S S P:x D:xz P:x D:z2 D:xz S P:x P:x S P:x D:xy P:x P:y S P:z P:x D:z2 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -3.278 1.493 -5.945 1.493 -9.877 -3.278 -9.877 -3.278 -3.278 -5.945 -9.877 -9.877 -6.641 -9.877 -3.278 -9.877 -9.877 2.836 -9.877 -9.877 -3.278 0.60 0.60 0.60 0.60 0.60 0.60 1.33 0.60 0.00 2.00 0.00 1.33 0.60 1.33 0.60 0.60 2.00 1.33 1.33 1.00 1.33 0.60 1.33 1.33 0.00 1.33 1.33 0.60 5 4 3 7 5 6 27 3 1 6 6 19 4 23 3 7 1 14 21 30 26 2 10 28 30 26 11 4 Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta O Ta Ta Ta O O H O Ta O O H O O Ta 2.177 0.00 188 A 12.82 5.60 5.59 5.20 4.16 3.64 3.36 3.10 3.04 2.87 2.48 2.39 2.01 1.78 1.44 1.44 1.39 1.30 1.28 1.27 1.27 1.20 1.15 1.13 1.08 1.06 1.00 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 D:xz D:xz D:xy D:xy D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz P:z D:xz P:x D:xz P:x P:x P:x D:z2 P:x P:y P:y P:z P:x D:xy D:x2-y2 -3.278 3.659 -3.278 -3.278 3.659 3.659 -3.278 3.659 -3.278 -3.278 -3.278 -3.278 -9.877 3.659 -9.877 3.659 -9.877 -9.877 -9.877 -3.278 -9.877 -9.877 -9.877 0.004 -9.877 3.659 -3.278 0.60 0.00 0.60 0.60 0.00 0.00 0.60 0.00 0.60 0.60 0.60 0.60 1.33 0.00 1.33 0.00 1.33 1.33 1.33 0.60 1.33 1.33 1.33 0.00 1.33 0.00 0.60 6 6 4 7 1 7 3 4 5 4 1 7 28 2 24 5 21 14 23 6 11 24 29 1 29 4 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O O O Ta O O O Ta O Ta Ta 2.227 0.00 189 A 10.11 8.58 7.29 3.92 3.03 2.53 2.49 2.47 2.41 2.14 1.97 1.82 1.81 1.78 1.77 1.76 1.76 1.73 1.57 1.40 1.37 1.23 1.17 1.16 1.16 1.16 1.15 1.11 1.10 1.09 1.06 -1.03 1.02 1.01 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 3 1 1 2 1 3 1 2 2 2 D:xz D:xz D:xy D:z2 D:xy D:xy D:z2 D:xy D:z2 P:z D:x2-y2 S P:x D:xz D:z2 P:z D:xy S D:xz P:z D:x2-y2 P:x S D:xy S P:y D:x2-y2 D:xy D:x2-y2 S P:z S S D:z2 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -9.877 -3.278 -5.945 -9.877 3.659 -3.278 -9.877 -3.278 -5.945 3.659 -9.877 -3.278 -9.877 -6.641 3.659 1.493 -9.877 -3.278 3.659 -3.278 1.493 -9.877 -5.945 2.836 3.659 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.00 1.33 0.60 2.00 1.33 0.00 0.60 1.33 0.60 2.00 0.00 1.33 0.60 1.33 1.00 0.00 0.00 1.33 0.60 0.00 0.60 0.00 1.33 2.00 0.00 0.00 7 4 6 4 1 5 1 2 6 29 7 5 22 4 6 10 3 3 7 24 2 24 30 3 5 28 3 6 5 3 11 2 30 2 Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta O Ta Ta Ta O Ta O H Ta Ta O Ta Ta Ta Ta O Ta H Ta 2.376 0.00 190 A 15.61 6.28 5.37 5.28 4.58 4.57 4.13 3.40 3.25 3.25 3.03 2.78 2.18 2.16 2.03 1.97 -1.95 1.93 1.86 1.74 1.73 1.64 1.55 -1.53 -1.48 1.47 1.42 1.37 1.33 1.18 1.18 1.18 1.10 1 1 2 2 3 3 1 1 2 2 1 1 2 1 1 1 2 1 3 1 1 1 1 2 2 2 1 1 1 1 1 2 1 S D:xy D:xy S S S D:z2 D:z2 S S D:z2 D:xy D:z2 D:z2 D:z2 D:xy P:y D:z2 S D:xz D:xy P:z P:y P:z P:z S P:z P:y P:y D:z2 D:x2-y2 D:xy D:xy -6.641 -3.278 3.659 2.836 1.493 1.493 -3.278 -3.278 -5.945 -5.945 -3.278 -3.278 3.659 -3.278 -3.278 -3.278 10.312 -3.278 1.493 -3.278 -3.278 -9.877 -9.877 0.004 0.004 -5.945 -9.877 -9.877 -9.877 -3.278 -3.278 3.659 -3.278 1.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 2.00 2.00 0.60 0.60 0.00 0.60 0.60 0.60 0.00 0.60 0.00 0.60 0.60 1.33 1.33 0.00 0.00 2.00 1.33 1.33 1.33 0.60 0.60 0.00 0.60 30 2 2 30 5 3 7 1 5 3 6 1 2 4 3 5 15 5 1 4 3 25 22 3 5 1 20 15 18 2 6 1 4 H Ta Ta H Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O Ta Ta Ta O O O Ta Ta Ta Ta 2.554 0.00 191 A 11.08 11.04 6.85 6.06 4.66 4.12 3.89 3.89 2.95 2.86 2.65 2.43 2.41 2.39 2.14 2.09 1.66 1.65 1.63 -1.57 1.53 1.29 1.29 1.29 1.28 1.23 -1.12 1.08 1.06 -1.04 1 1 1 2 3 1 1 1 1 1 1 3 3 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 3 D:xy D:z2 D:x2-y2 S S D:x2-y2 D:xy D:yz P:y P:y D:x2-y2 S S P:y D:yz D:xy D:yz D:xy D:z2 S S D:xy D:yz S D:z2 P:x P:y P:y P:y S -3.278 -3.278 -3.278 -5.945 1.493 -3.278 -3.278 -3.278 -9.877 -9.877 -3.278 1.493 1.493 -9.877 -3.278 -3.278 -3.278 -3.278 -3.278 26.213 -26.243 -3.278 -3.278 -5.945 -3.278 0.004 10.312 -9.877 -9.877 1.493 0.60 0.60 0.60 2.00 0.00 0.60 0.60 0.60 1.33 1.33 0.60 0.00 0.00 1.33 0.60 0.60 0.60 0.60 0.60 0.00 2.00 0.60 0.60 2.00 0.60 0.00 0.00 1.33 1.33 0.00 2 2 2 2 1 6 7 4 16 17 1 5 3 18 5 4 7 6 4 9 9 3 3 1 7 1 18 23 14 2 Ta Ta Ta Ta Ta Ta Ta Ta O O Ta Ta Ta O Ta Ta Ta Ta Ta O O Ta Ta Ta Ta Ta O O O Ta 2.618 0.00 192 A 7.86 5.39 5.16 5.11 4.59 4.46 4.06 3.42 2.80 2.62 2.18 1.99 1.86 -1.81 1.65 1.64 1.61 1.61 1.27 1.17 1.04 -1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 D:xy D:z2 D:yz D:yz D:xy D:yz D:xy D:x2-y2 D:yz D:x2-y2 P:y S D:xy S S D:xy D:x2-y2 D:xz D:xz S D:z2 P:y D:xz -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -9.877 -26.243 -3.278 26.213 -5.945 -3.278 -3.278 -3.278 -3.278 -5.945 -3.278 0.004 3.659 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 1.33 2.00 0.60 0.00 2.00 0.60 0.60 0.60 0.60 2.00 0.60 0.00 0.00 2 6 7 5 1 3 4 1 4 4 18 9 7 9 2 6 7 5 7 1 3 2 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta 2.696 0.00 193 A 29.59 22.70 3.72 3.54 3.12 3.09 2.87 2.73 2.42 2.12 -1.91 1.82 1.81 1.49 1.43 1.43 1.34 1.30 1.24 1.05 1 2 1 1 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 D:xz D:xz P:z D:yz D:yz P:x P:x D:xy D:yz D:z2 P:z D:xy D:z2 D:xz D:xy D:z2 D:yz D:x2-y2 D:yz D:x2-y2 -3.278 3.659 -9.877 -3.278 3.659 -9.877 -9.877 3.659 3.659 -3.278 0.004 3.659 3.659 -3.278 3.659 3.659 3.659 -3.278 -3.278 3.659 0.60 0.00 1.33 0.60 0.00 1.33 1.33 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.60 0.00 2 2 18 1 2 17 16 3 1 2 2 5 2 1 4 5 6 2 2 2 Ta Ta O Ta Ta O O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 2.712 0.00 194 A 9.48 8.72 6.85 4.95 4.86 4.40 4.15 4.12 3.90 3.81 3.36 2.98 2.82 2.78 2.61 2.47 2.18 1.91 1.84 1.63 1.61 1.27 1.20 1.16 1.07 1.05 1.04 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 1 2 2 2 2 1 1 2 1 2 2 1 D:xy D:z2 S S D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:z2 D:yz D:xy D:xy D:z2 D:xy D:z2 P:y D:x2-y2 D:x2-y2 D:z2 D:z2 P:z P:z D:yz P:y D:xy D:xy D:z2 -3.278 -3.278 -6.641 2.836 3.659 -3.278 -3.278 3.659 3.659 -3.278 -3.278 3.659 3.659 3.659 3.659 -9.877 3.659 3.659 3.659 3.659 -9.877 -9.877 3.659 -9.877 3.659 3.659 -3.278 0.60 0.60 1.00 0.00 0.00 0.60 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 1.33 0.00 1.33 0.00 0.00 0.60 2 2 30 30 2 2 5 1 2 3 1 6 1 2 4 18 7 4 7 6 16 17 5 17 3 7 6 Ta Ta H H Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O O Ta O Ta Ta Ta 2.812 0.00 195 A 12.24 5.39 4.76 4.54 3.96 3.92 3.30 3.30 2.97 2.80 2.55 2.48 2.07 1.76 1.72 1.65 1.64 1.42 1.38 1.36 1.18 1.13 1.12 1.04 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 D:xy D:xz D:xy D:xy D:z2 D:xz D:x2-y2 D:x2-y2 D:xy D:z2 D:yz D:xy P:z D:z2 D:xy P:y D:z2 D:yz D:xy P:z P:x D:z2 D:z2 D:xz -3.278 -3.278 3.659 3.659 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -3.278 -3.278 -9.877 -3.278 -3.278 -9.877 3.659 -3.278 3.659 -9.877 -9.877 3.659 -3.278 3.659 0.60 0.60 0.00 0.00 0.60 0.60 0.60 0.60 0.00 0.60 0.60 0.60 1.33 0.60 0.60 1.33 0.00 0.60 0.00 1.33 1.33 0.00 0.60 0.00 2 3 7 4 1 5 6 2 1 2 4 1 8 5 7 18 1 7 6 12 12 2 6 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta Ta O O Ta Ta Ta 3.130 0.00 196 A 14.10 13.01 10.72 9.41 8.33 5.80 4.95 4.92 4.28 3.87 3.71 3.24 -2.68 2.45 2.36 -2.23 -2.06 -2.05 -1.84 -1.83 1.71 1.64 1.58 1.44 1.34 -1.29 1.18 -1.13 -1.13 -1.07 1.06 1.05 -1.05 2 2 2 2 2 1 1 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 1 2 D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz D:xz P:z D:xy D:yz P:x P:x P:z P:x P:x D:z2 D:z2 P:z D:xy P:z P:z P:z P:z P:x P:x P:x D:yz P:z 3.659 3.659 3.659 3.659 3.659 -3.278 -3.278 3.659 -3.278 -3.278 -3.278 -3.278 10.312 3.659 3.659 10.312 10.312 10.312 10.312 10.312 3.659 3.659 0.004 3.659 -9.877 10.312 -9.877 10.312 10.312 10.312 -9.877 -3.278 10.312 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.60 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 1.33 0.60 0.00 7 4 5 3 6 7 4 1 6 1 5 3 28 3 2 25 20 13 23 14 4 3 1 5 28 29 13 10 11 24 23 6 26 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta O O O O O Ta Ta Ta Ta O O O O O O O Ta O 3.313 0.00 197 A 13.54 8.31 7.81 7.67 7.07 5.57 -4.93 4.78 4.67 4.40 4.32 4.01 3.96 -3.25 3.21 2.93 2.77 2.55 -2.51 2.48 2.46 2.44 2.38 2.33 -2.17 2.03 2.03 1.90 1.86 -1.75 -1.74 1.62 1.61 -1.60 -1.60 1.50 1.31 1.30 1.26 1.24 1.18 1.15 -1.13 1.10 1.09 -1.05 1.04 -1.04 2 2 1 2 1 1 2 2 2 1 2 2 2 2 1 1 1 1 2 2 1 2 2 1 2 1 2 1 2 2 2 2 1 2 2 2 1 1 1 1 1 1 2 1 2 2 1 2 D:xy D:x2-y2 D:xy D:x2-y2 D:z2 D:xy P:y D:z2 D:z2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 P:y D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:y D:yz D:yz D:xy D:x2-y2 D:x2-y2 P:z D:xy D:xy D:x2-y2 D:yz P:y P:z D:yz D:yz P:x P:y D:yz D:yz P:y S P:y P:x P:y P:z D:xz D:z2 P:z P:z P:z 3.659 3.659 -3.278 3.659 -3.278 -3.278 0.004 3.659 3.659 -3.278 3.659 3.659 3.659 10.312 -3.278 -3.278 -3.278 -3.278 10.312 3.659 -3.278 3.659 3.659 -3.278 0.004 -3.278 3.659 -3.278 3.659 0.004 0.004 3.659 -3.278 0.004 0.004 3.659 -3.278 -9.877 -6.641 -9.877 -9.877 -9.877 10.312 -3.278 3.659 0.004 -9.877 0.004 0.00 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.60 0.60 0.00 0.00 0.60 0.00 0.00 0.60 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 1.33 1.00 1.33 1.33 1.33 0.00 0.60 0.00 0.00 1.33 0.00 6 7 2 4 2 6 6 7 4 3 4 3 5 22 5 7 2 1 28 7 7 7 1 4 7 4 1 1 5 7 4 4 4 2 4 3 5 28 30 16 17 17 14 5 6 3 16 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O H O O O O Ta Ta Ta O Ta 3.333 0.00 198 A 14.76 13.66 12.64 12.33 8.11 7.47 6.66 6.04 -6.01 -4.95 4.49 3.91 3.82 3.22 3.09 -2.89 2.66 2.64 -2.50 2.47 2.45 -2.37 2.37 -2.34 -2.24 2.22 2.22 -2.00 -1.93 1.87 1.81 1.73 1.66 -1.60 -1.59 1.57 -1.54 1.38 1.34 -1.33 1.24 1.24 1.23 -1.20 1.20 -1.09 1.07 -1.06 -1.01 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 1 2 2 2 1 2 1 2 2 1 1 2 2 2 1 2 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 D:xz D:z2 D:xz D:z2 D:z2 D:z2 D:xz D:xz P:z P:z D:z2 D:z2 D:xz D:xz D:z2 P:x D:xz D:yz P:x D:xy D:yz P:z D:xz P:z P:z D:z2 D:x2-y2 P:z P:z D:xy D:yz D:yz D:xy P:x P:x D:yz P:x D:x2-y2 D:yz P:z D:yz D:yz D:z2 P:x D:xy P:y D:z2 P:z P:x 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 0.004 0.004 -3.278 -3.278 -3.278 -3.278 -3.278 0.004 -3.278 3.659 0.004 3.659 -3.278 10.312 -3.278 10.312 0.004 -3.278 -3.278 10.312 10.312 3.659 -3.278 3.659 3.659 10.312 0.004 -3.278 0.004 -3.278 -3.278 0.004 3.659 3.659 3.659 10.312 3.659 0.004 3.659 0.004 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.60 0.60 0.60 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 1 3 4 5 4 5 6 1 7 3 1 6 4 4 5 6 5 7 1 25 4 20 7 5 7 13 28 3 5 1 4 21 7 3 3 4 6 3 4 5 6 11 5 7 1 4 27 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta O O Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O 3.391 0.00 199 A 16.41 9.93 9.45 8.53 7.64 7.14 6.00 5.08 4.79 4.65 4.65 4.65 -4.63 3.92 -3.70 3.69 -3.55 3.46 3.39 -3.08 -2.82 2.76 2.58 2.11 2.03 1.79 1.70 -1.64 -1.62 -1.59 1.56 1.55 1.49 -1.47 -1.43 1.37 -1.33 1.28 -1.24 1.24 1.18 1.16 1.12 -1.08 -1.07 -1.06 1.02 -1.01 1 2 2 2 1 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 2 2 1 2 1 2 1 1 2 2 2 2 2 2 2 D:xz D:yz D:yz D:xz D:yz D:xy D:xy D:yz D:xy D:xz P:z D:xz P:x D:z2 P:x D:xz P:z D:z2 D:xy P:x P:x D:xz D:xz D:z2 D:xy P:x D:z2 P:x P:z P:x D:xz D:xy D:xy D:yz P:x P:x P:x D:z2 P:z D:xz D:yz D:xz D:yz P:z P:x P:x D:yz P:z -3.278 3.659 3.659 3.659 -3.278 3.659 3.659 -3.278 3.659 3.659 -9.877 3.659 0.004 3.659 0.004 3.659 10.312 3.659 3.659 0.004 0.004 3.659 -3.278 -3.278 -3.278 -9.877 -3.278 10.312 0.004 10.312 3.659 -3.278 -3.278 3.659 10.312 -9.877 10.312 -3.278 0.004 -3.278 -3.278 3.659 3.659 0.004 10.312 10.312 3.659 0.004 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.60 1.33 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 1.33 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 6 3 6 4 7 1 5 5 18 7 7 4 4 1 18 5 3 3 5 2 3 5 4 17 2 19 2 12 4 7 5 2 27 16 14 4 1 7 3 6 3 6 17 23 7 4 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O Ta Ta Ta Ta O O O Ta Ta Ta Ta Ta Ta Ta O O Ta Ta 3.482 0.00 200 A 7.32 7.16 7.09 6.14 5.90 5.32 5.28 4.35 4.07 -3.97 3.93 3.74 3.46 3.33 2.98 2.93 2.84 2.70 2.54 1.87 1.73 1.70 -1.53 1.40 -1.18 1.12 -1.08 -1.08 1.06 1.03 1.03 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 3 3 1 1 1 2 2 1 1 2 2 1 3 3 D:yz D:x2-y2 D:xy D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:z2 S P:x D:yz D:z2 P:x D:x2-y2 D:yz D:x2-y2 S S D:x2-y2 D:z2 D:xy S D:xy S D:xz S S D:xy S S -3.278 3.659 3.659 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -5.945 0.004 -3.278 -3.278 0.004 -3.278 -3.278 -3.278 1.493 1.493 -3.278 -3.278 -3.278 -5.945 3.659 -6.641 -3.278 -5.945 -5.945 -3.278 1.493 1.493 0.60 0.00 0.00 0.60 0.60 0.60 0.60 0.60 0.60 2.00 0.00 0.60 0.60 0.00 0.60 0.60 0.60 0.00 0.00 0.60 0.60 0.60 2.00 0.00 1.00 0.60 2.00 2.00 0.60 0.00 0.00 3 2 2 5 6 1 7 4 2 1 6 7 1 1 3 4 5 1 6 2 6 5 6 1 30 4 5 3 4 5 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta Ta Ta Ta 3.570 0.00 201 A 13.59 12.53 7.74 6.81 5.88 5.35 2.73 2.63 2.38 -2.12 2.09 2.06 -2.06 2.03 1.90 1.69 -1.68 1.65 1.65 1.65 1.64 1.63 -1.63 1.62 1.61 1.59 1.52 1.42 1.38 1.30 1.29 1.24 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 3 2 3 1 2 3 2 2 1 1 3 1 2 1 1 2 1 D:yz D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:yz D:yz S P:y D:yz S D:yz P:y S S S D:z2 P:z S P:z S D:z2 D:xz S D:yz P:z D:z2 D:z2 P:z D:xz -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 -3.278 3.659 -3.278 -5.945 0.004 -3.278 -5.945 -3.278 0.004 1.493 -5.945 1.493 -3.278 0.004 1.493 0.004 -5.945 -3.278 -3.278 1.493 -3.278 0.004 -3.278 -3.278 0.004 -3.278 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.00 0.60 2.00 0.00 0.60 2.00 0.60 0.00 0.00 2.00 0.00 0.60 0.00 0.00 0.00 2.00 0.60 0.60 0.00 0.60 0.00 0.60 0.60 0.00 0.60 6 1 5 3 4 7 5 2 2 5 4 4 3 3 7 4 4 5 7 5 7 3 7 4 2 3 7 4 5 3 7 3 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 3.614 0.00 202 A 22.01 18.22 7.50 5.66 4.18 4.05 3.91 -3.58 3.29 3.09 3.03 2.94 2.87 2.46 2.41 2.33 2.25 2.24 -2.15 -2.04 2.03 -2.02 2.00 -1.95 1.91 1.83 1.79 1.58 1.55 1.53 1.44 -1.41 1.39 -1.33 -1.18 1.13 -1.09 1.09 -1.07 2 2 2 1 2 1 2 2 2 2 2 2 2 1 2 1 2 1 2 2 2 2 1 2 2 1 1 1 1 1 2 3 1 2 2 2 2 2 2 D:xy D:xy D:x2-y2 D:xy D:x2-y2 D:xy D:yz P:x D:x2-y2 D:xy D:x2-y2 D:z2 D:z2 D:xy D:x2-y2 D:x2-y2 P:y D:x2-y2 P:y P:y D:z2 P:y D:x2-y2 P:y P:y D:yz D:z2 D:x2-y2 S P:x D:xy S D:z2 P:x P:x D:z2 P:y D:xy P:z 3.659 3.659 3.659 -3.278 3.659 -3.278 3.659 10.312 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 -3.278 0.004 -3.278 10.312 10.312 3.659 10.312 -3.278 10.312 0.004 -3.278 -3.278 -3.278 -6.641 -9.877 3.659 1.493 -3.278 10.312 10.312 3.659 10.312 3.659 10.312 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.60 0.60 1.00 1.33 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 7 4 6 7 4 4 4 22 7 1 1 2 7 1 2 6 1 2 29 11 6 24 1 10 6 4 6 4 30 22 2 2 2 14 20 4 13 6 24 Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta O Ta Ta Ta Ta H O Ta Ta Ta O O Ta O Ta O 3.818 0.00 203 A 13.51 10.71 6.95 6.93 5.25 5.24 -4.71 4.70 4.25 4.11 3.83 3.81 3.79 3.27 3.24 3.24 2.77 2.11 2.04 2.03 -1.79 1.55 1.47 -1.35 1.32 1.24 1.23 -1.02 2 2 2 2 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 1 2 2 2 2 1 1 2 2 D:xy D:xy D:z2 D:z2 D:x2-y2 D:yz P:y D:yz D:yz D:yz D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:z2 D:x2-y2 D:xz S P:y D:x2-y2 D:z2 P:y D:xy D:z2 D:xz P:z 3.659 3.659 3.659 3.659 -3.278 -3.278 0.004 -3.278 3.659 3.659 3.659 3.659 -3.278 -3.278 3.659 3.659 3.659 3.659 3.659 -6.641 10.312 3.659 3.659 10.312 -3.278 -3.278 3.659 10.312 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 6 1 7 4 2 7 6 4 7 3 2 4 5 3 5 5 1 3 3 30 28 1 5 13 6 1 7 14 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H O Ta Ta O Ta Ta Ta O 3.853 0.00 204 A 13.39 11.55 8.08 6.56 6.18 6.10 6.06 5.00 4.91 4.77 4.72 4.39 4.26 3.91 3.09 2.67 -1.99 -1.95 1.88 1.63 1.62 1.48 -1.34 -1.33 1.25 1.25 -1.24 1.22 1.16 1.12 -1.11 -1.09 1.09 -1.08 -1.04 -1.01 2 1 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 2 1 2 1 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 D:yz D:yz D:xz D:yz D:yz D:yz D:yz D:x2-y2 D:x2-y2 D:yz D:xz D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:z P:z D:yz P:y D:yz P:y P:y P:y D:z2 D:z2 D:xz D:z2 D:yz D:yz P:z P:z D:xy S S S 3.659 -3.278 3.659 3.659 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 -3.278 3.659 3.659 -3.278 -3.278 0.004 0.004 -3.278 0.004 -3.278 0.004 0.004 0.004 3.659 3.659 3.659 3.659 -3.278 -3.278 0.004 10.312 3.659 26.213 26.213 26.213 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 2 2 6 5 7 3 4 5 4 4 1 7 3 7 4 7 1 6 5 5 3 3 7 4 4 7 2 5 6 1 2 28 3 17 16 23 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O O O 3.856 0.00 205 A 13.01 12.89 11.57 9.10 8.67 6.78 6.58 6.04 5.03 3.88 3.20 3.11 2.84 2.61 -2.33 -2.30 2.15 2.03 1.99 1.99 1.90 -1.78 -1.39 1.37 1.37 -1.33 -1.28 1.27 1.25 1.21 -1.16 1.08 -1.01 2 2 2 2 2 2 2 1 1 2 1 2 2 1 2 2 2 2 2 2 1 2 2 1 1 2 2 1 2 1 2 2 2 D:xz D:xz D:z2 D:z2 D:xz D:xz D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:x2-y2 P:x D:x2-y2 D:z2 P:x P:x D:z2 D:xz D:z2 D:xz D:z2 S P:x D:xz D:xz P:x S D:xz D:z2 D:xz P:x D:z2 P:x 3.659 3.659 3.659 3.659 3.659 3.659 3.659 -3.278 -3.278 3.659 -3.278 0.004 3.659 -3.278 0.004 0.004 3.659 3.659 3.659 3.659 -3.278 26.213 0.004 -3.278 -3.278 0.004 26.213 -3.278 3.659 -3.278 10.312 3.659 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 3 5 1 6 7 4 6 6 6 1 2 1 2 1 5 3 2 6 4 1 2 28 4 5 7 7 13 6 5 3 19 3 27 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta Ta O Ta O 4.293 0.00 206 A 23.63 17.19 16.16 12.72 6.41 6.24 5.71 -5.09 3.98 3.58 3.37 3.07 2.75 2.57 -2.44 -2.18 -2.06 -1.80 -1.74 1.74 1.64 -1.60 -1.48 -1.47 -1.44 -1.39 1.38 1.35 1.21 1.14 -1.13 1.11 -1.08 1.04 1.02 2 1 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 1 1 1 1 2 1 2 1 2 D:xy D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:xz P:y D:z2 D:xz D:xy D:x2-y2 D:xy D:xy P:y P:x P:x S P:y D:xy D:x2-y2 P:y P:y P:y S P:y D:yz D:xy D:xz D:yz P:y D:x2-y2 S D:xy D:xy 3.659 -3.278 3.659 3.659 -3.278 3.659 3.659 0.004 3.659 3.659 -3.278 3.659 3.659 3.659 10.312 0.004 0.004 -6.641 10.312 3.659 -3.278 10.312 0.004 10.312 -5.945 0.004 -3.278 -3.278 -3.278 -3.278 0.004 -3.278 -5.945 -3.278 3.659 0.00 0.60 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.60 0.00 0.00 0.00 2.00 0.00 0.60 0.60 0.60 0.60 0.00 0.60 2.00 0.60 0.00 6 2 2 2 1 1 4 6 2 7 2 7 4 7 28 7 4 30 18 3 7 16 3 17 1 5 4 3 4 7 2 6 6 5 5 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta H O Ta Ta O Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta 4.373 0.00 207 A 16.18 16.12 15.76 14.33 9.88 6.32 4.44 4.38 4.11 4.05 3.69 3.62 -3.32 -2.96 2.82 2.79 -2.46 -2.11 -1.93 -1.93 1.90 1.90 1.76 -1.76 -1.72 1.63 -1.57 -1.35 -1.33 1.24 1.24 1.20 -1.16 1.13 1.10 1.09 -1.09 1.06 1.04 -1.02 1 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 2 1 1 2 2 1 2 D:yz D:z2 D:xz D:yz D:z2 D:x2-y2 D:z2 D:x2-y2 D:xz D:yz D:z2 D:xz P:z P:z D:xz D:yz P:z P:z P:y P:z D:xy D:z2 D:yz P:x P:y D:xy P:x S S P:x D:z2 D:z2 P:x D:yz D:z2 D:yz P:y D:xy D:z2 P:y -3.278 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 -3.278 0.004 0.004 3.659 -3.278 10.312 0.004 0.004 0.004 3.659 3.659 3.659 10.312 0.004 3.659 10.312 -5.945 -5.945 -9.877 -3.278 -3.278 0.004 3.659 -3.278 -3.278 10.312 3.659 -3.278 10.312 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.33 0.60 0.60 0.00 0.00 0.60 0.60 0.00 0.00 0.60 0.00 2 4 2 2 7 7 3 4 7 5 5 2 2 4 6 3 18 1 7 7 3 2 5 17 4 4 16 5 3 16 4 5 5 7 3 6 14 5 7 23 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta O Ta Ta Ta Ta Ta Ta O Ta Ta O 4.660 0.00 208 A 17.55 15.77 12.70 8.65 8.44 8.13 7.31 -6.75 6.36 6.34 6.15 5.89 -4.17 -3.67 3.29 -2.59 -2.56 -2.38 2.20 2.18 2.17 -1.90 1.89 -1.87 1.87 -1.70 1.68 -1.66 -1.65 -1.54 -1.50 1.46 -1.43 1.37 1.34 1.26 1.21 -1.20 1.14 -1.08 1.08 1.06 -1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 1 2 1 2 1 2 2 D:xz D:xz D:z2 D:xy D:xy D:xy D:z2 P:z D:xy D:xz D:xz D:z2 P:z P:x D:xz P:x P:z P:x D:xy D:x2-y2 D:x2-y2 P:x D:z2 P:y D:xz P:y D:z2 P:z P:z P:x P:z D:x2-y2 P:x D:z2 D:xz D:yz D:xy P:x D:x2-y2 P:z D:z2 D:xz P:x 3.659 3.659 3.659 3.659 3.659 3.659 3.659 0.004 3.659 3.659 3.659 3.659 0.004 0.004 3.659 0.004 10.312 0.004 -3.278 3.659 3.659 10.312 3.659 0.004 -3.278 0.004 3.659 0.004 0.004 0.004 10.312 -3.278 10.312 3.659 3.659 -3.278 -3.278 10.312 -3.278 10.312 -3.278 3.659 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.60 0.00 0.60 0.00 0.60 0.00 0.00 1 6 3 3 5 4 7 1 7 5 4 5 6 4 7 5 13 7 5 4 5 27 4 3 1 5 1 3 7 3 28 5 23 6 3 3 3 19 3 19 3 2 14 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta O Ta O Ta Ta O 4.695 0.00 209 A 29.94 10.34 8.64 7.22 5.61 4.93 -4.90 3.84 3.61 3.33 3.26 3.09 2.90 2.68 2.67 2.39 -2.29 -2.14 2.13 1.83 1.82 1.81 1.80 -1.77 1.65 1.58 -1.58 1.50 -1.44 1.36 -1.33 1.32 1.30 1.25 -1.22 -1.18 1.14 -1.08 -1.07 1.07 -1.02 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 D:xy D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy P:y D:xy D:xy D:xy D:xz D:xz S D:xz D:xz D:xy P:y D:z2 P:x D:x2-y2 D:x2-y2 D:xy S S D:xy P:x P:x D:x2-y2 P:x P:x P:y P:y D:yz D:z2 P:y D:x2-y2 D:xy S S D:yz P:z 3.659 3.659 3.659 3.659 3.659 3.659 0.004 3.659 3.659 3.659 3.659 3.659 -6.641 3.659 3.659 3.659 10.312 3.659 0.004 -3.278 -3.278 -3.278 -5.945 -5.945 -3.278 0.004 0.004 3.659 10.312 10.312 10.312 0.004 3.659 3.659 10.312 3.659 -3.278 -5.945 -5.945 3.659 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.60 2.00 2.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 2.00 2.00 0.00 0.00 2 2 6 2 6 6 2 7 4 3 4 7 30 5 3 5 18 1 3 1 6 6 1 2 2 5 2 1 22 15 29 1 2 4 24 5 3 5 3 5 24 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta H Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O O Ta Ta Ta O Ta Ta Ta Ta Ta O 4.928 0.00 210 A 18.40 7.01 6.89 6.84 6.82 6.30 5.67 5.27 3.21 3.18 -3.12 -2.93 2.92 2.61 2.42 -2.09 -2.09 1.93 1.92 1.87 1.83 1.67 1.62 -1.61 1.58 1.58 -1.58 1.57 1.50 1.48 -1.47 1.44 -1.43 1.36 -1.34 -1.30 1.26 1.19 1.16 -1.01 1.01 2 1 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 1 2 1 2 2 2 2 1 2 2 2 1 D:xz D:xz D:xz D:yz D:yz D:xz D:yz D:xz D:yz D:z2 P:z P:z P:z D:yz D:xz P:y P:y D:z2 D:z2 P:z P:z D:x2-y2 S S S D:xz S D:yz P:y D:xz P:z P:y P:x D:x2-y2 P:x P:z D:z2 P:z D:xy P:z D:yz 3.659 -3.278 3.659 -3.278 -3.278 3.659 3.659 3.659 3.659 3.659 10.312 0.004 -9.877 3.659 3.659 0.004 0.004 3.659 3.659 -9.877 -9.877 3.659 -5.945 -5.945 -5.945 3.659 -5.945 -3.278 -9.877 -3.278 10.312 -9.877 10.312 3.659 10.312 10.312 -3.278 0.004 3.659 10.312 -3.278 0.00 0.60 0.00 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 2.00 2.00 2.00 0.00 2.00 0.60 1.33 0.60 0.00 1.33 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 2 2 3 3 5 5 6 6 5 5 18 6 15 3 1 3 5 7 2 18 9 3 5 4 3 4 7 2 27 6 15 19 17 7 16 28 5 5 3 9 6 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta Ta Ta Ta Ta Ta O O Ta Ta Ta Ta Ta Ta Ta O Ta O O O Ta O O Ta Ta Ta O Ta 4.989 0.00 211 A 16.11 15.13 8.85 8.10 7.41 -6.78 6.13 5.84 5.83 5.83 5.83 4.54 3.96 3.60 3.33 2.76 2.67 -2.44 -2.37 2.30 -2.05 1.89 -1.88 1.74 -1.73 -1.73 1.63 1.59 1.53 -1.52 1.50 -1.46 -1.43 -1.41 1.32 -1.20 -1.19 -1.17 1.11 1.09 1.09 1.05 1.02 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 D:xy D:z2 D:xz D:z2 D:z2 P:y D:xz D:xy D:x2-y2 D:yz D:x2-y2 D:xz D:yz D:x2-y2 D:xy D:xz D:xy P:y P:y D:z2 P:x D:yz P:y D:xy P:y P:y S D:yz S P:x D:yz P:z P:x P:y D:z2 P:x P:x P:z D:xz D:yz D:x2-y2 D:x2-y2 P:y 3.659 3.659 3.659 -3.278 3.659 0.004 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 3.659 0.004 0.004 3.659 0.004 3.659 10.312 -3.278 10.312 10.312 -5.945 -3.278 -5.945 0.004 3.659 10.312 0.004 0.004 3.659 10.312 0.004 10.312 -3.278 -3.278 3.659 -3.278 -9.877 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 2.00 0.60 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.60 0.00 0.60 1.33 1 2 7 2 1 1 4 6 2 7 1 3 4 4 4 5 2 3 5 5 4 3 16 2 22 17 3 7 5 7 5 16 3 6 7 23 5 17 7 4 7 3 16 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O O Ta Ta Ta Ta Ta O Ta Ta Ta O Ta O Ta Ta Ta Ta O 5.035 0.00 212 A 10.18 9.48 7.18 6.86 6.64 6.46 6.23 5.33 4.17 3.66 3.58 3.51 3.13 3.12 3.04 2.92 2.81 2.47 -2.01 -1.92 -1.89 1.88 1.84 1.83 1.71 1.71 1.60 1.58 1.42 1.37 1.22 -1.21 -1.19 -1.13 1.09 -1.07 -1.07 1.06 -1.04 -1.03 1 1 2 2 2 2 2 2 1 2 2 2 2 1 1 1 1 1 2 2 2 1 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 2 2 D:yz D:yz D:xz D:z2 D:xz D:x2-y2 D:x2-y2 D:z2 D:xz D:yz D:xz D:x2-y2 D:xz D:yz D:z2 D:yz D:z2 P:z S P:z S P:z D:z2 P:z P:y P:z P:z D:x2-y2 P:y D:xz P:z P:x P:z P:x P:y D:yz P:z P:y D:yz P:x -3.278 -3.278 3.659 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 3.659 3.659 3.659 -3.278 -3.278 -3.278 -3.278 -9.877 -5.945 10.312 -5.945 -9.877 3.659 0.004 0.004 0.004 -9.877 3.659 0.004 -3.278 -9.877 0.004 10.312 10.312 -9.877 3.659 10.312 -9.877 3.659 10.312 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.60 0.60 1.33 2.00 0.00 2.00 1.33 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.60 1.33 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 5 3 6 4 2 7 4 7 2 6 5 3 3 4 4 7 7 9 3 18 5 15 5 4 5 7 22 5 3 6 18 3 9 17 14 5 22 23 3 16 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O Ta Ta Ta Ta O Ta Ta Ta O Ta O O O Ta O O Ta O 5.073 0.00 213 A 8.09 7.38 5.35 5.20 4.94 4.22 4.16 3.67 3.50 3.34 3.14 2.88 2.70 -2.35 2.22 2.05 2.02 1.76 1.71 1.55 1.45 1.44 1.44 1.39 1.37 -1.34 1.34 1.32 -1.31 1.29 1.29 1.28 1.28 1.26 1.26 1.25 1.16 1.14 -1.13 1.06 1.01 2 1 2 2 2 1 2 1 2 2 1 2 1 2 2 2 2 2 2 2 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 D:xy D:z2 D:x2-y2 D:xz P:x D:x2-y2 D:z2 P:x D:xy D:xy D:yz D:yz D:yz P:y D:x2-y2 D:xz D:x2-y2 D:yz D:xy S D:yz P:z P:x P:x P:y S D:xz D:xy S P:y D:x2-y2 P:y P:y P:y D:xy P:y D:yz D:xz P:y P:z D:xz 3.659 -3.278 3.659 3.659 0.004 -3.278 3.659 -9.877 3.659 3.659 -3.278 3.659 -3.278 0.004 3.659 3.659 3.659 3.659 3.659 -5.945 -3.278 0.004 -9.877 -9.877 0.004 26.213 -3.278 -3.278 -6.641 -9.877 -3.278 0.004 -9.877 0.004 -3.278 0.004 -3.278 3.659 0.004 -9.877 3.659 0.00 0.60 0.00 0.00 0.00 0.60 0.00 1.33 0.00 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.60 0.00 1.33 1.33 0.00 0.00 0.60 0.60 1.00 1.33 0.60 0.00 1.33 0.00 0.60 0.00 0.60 0.00 0.00 1.33 0.00 1 2 2 5 2 2 3 18 3 5 7 4 4 6 7 3 6 7 6 6 5 7 16 17 4 15 2 6 30 25 1 3 20 5 1 7 3 7 1 23 4 Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta H O Ta Ta O Ta Ta Ta Ta Ta Ta O Ta 5.227 0.00 214 A 20.41 18.99 10.17 6.48 6.22 4.27 3.87 -3.58 3.14 -3.13 2.98 2.69 2.62 2.61 2.50 2.14 2.04 -1.87 1.80 -1.76 -1.73 1.72 1.68 1.65 -1.46 1.39 1.36 1.28 1.27 1.18 1.13 1.12 1.10 1.08 1.02 2 1 2 2 2 2 1 2 2 2 1 2 2 1 2 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 2 2 2 1 1 D:xz D:yz D:z2 P:z D:z2 D:z2 D:yz S D:xz S P:z D:z2 D:yz P:z D:yz D:xz D:xz P:z D:yz P:z P:x D:x2-y2 D:z2 D:xy P:z D:x2-y2 D:yz D:yz D:x2-y2 D:yz P:z P:y D:xz D:z2 P:z 3.659 -3.278 3.659 0.004 3.659 3.659 -3.278 -5.945 3.659 -5.945 -9.877 3.659 3.659 -9.877 3.659 -3.278 3.659 10.312 3.659 0.004 0.004 3.659 3.659 3.659 0.004 -3.278 -3.278 -3.278 -3.278 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3.659 10.312 -9.877 3.659 3.659 0.004 0.004 0.004 -3.278 10.312 10.312 0.60 0.60 0.60 0.00 0.60 2.00 0.60 2.00 0.60 0.00 0.00 1.33 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 2 5 3 2 4 5 7 3 2 5 6 9 4 1 6 2 15 7 7 4 2 25 4 20 7 3 9 15 4 7 3 5 2 2 25 20 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta O Ta Ta Ta Ta O Ta O Ta Ta O O Ta Ta Ta Ta Ta Ta O O 5.395 0.00 216 A 18.68 10.89 6.50 6.45 4.20 3.62 3.47 -3.22 3.20 2.63 2.28 2.22 -2.06 1.95 1.88 1.82 1.78 1.72 1.66 1.64 1.61 1.56 1.56 -1.55 1.41 1.33 1.30 -1.14 -1.12 1.07 1.07 1.05 1.03 1.01 1 2 1 2 1 1 2 2 2 2 1 2 2 2 2 1 1 1 2 2 3 1 2 2 2 1 1 2 2 2 2 2 1 1 D:x2-y2 P:x D:x2-y2 P:x P:x D:z2 S S D:z2 D:xy D:z2 D:xy P:x D:xz P:z D:xz D:x2-y2 P:x D:xz D:xy S D:xy P:z D:x2-y2 D:xy D:x2-y2 P:x S S S D:xz S P:z P:x -3.278 0.004 -3.278 0.004 -9.877 -3.278 -5.945 -5.945 3.659 3.659 -3.278 3.659 10.312 3.659 0.004 -3.278 -3.278 -9.877 3.659 3.659 1.493 -3.278 0.004 3.659 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-3.278 -3.278 -9.877 3.659 -9.877 -3.278 -3.278 -3.278 10.312 -9.877 -3.278 10.312 -9.877 -3.278 3.659 -3.278 0.60 0.60 0.60 0.00 0.60 0.60 0.60 1.33 0.60 1.33 0.00 1.33 1.33 1.33 0.00 0.60 0.60 0.00 0.60 0.60 1.33 0.00 1.33 0.60 0.60 0.60 0.00 1.33 0.60 0.00 1.33 0.60 0.00 0.60 3 5 4 6 6 2 7 8 1 12 3 12 15 26 5 5 6 8 3 5 21 2 9 4 7 7 12 20 5 9 25 3 3 3 Ta Ta Ta Ta Ta Ta Ta O Ta O Ta O O O Ta Ta Ta O Ta Ta O Ta O Ta Ta Ta O O Ta O O Ta Ta Ta 5.701 0.00 219 A 9.15 7.58 6.79 6.06 5.28 3.99 3.32 3.24 3.14 2.62 2.61 2.60 2.49 2.36 2.33 2.13 2.07 1.99 1.96 1.86 1.84 -1.77 1.77 1.72 1.67 -1.48 1.45 1.38 1.37 -1.31 1.22 1.20 -1.16 1.09 1.09 1.07 1.04 1 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 1 2 2 2 3 2 1 1 2 3 3 1 1 D:x2-y2 D:x2-y2 D:x2-y2 P:z P:z D:xy D:x2-y2 D:z2 D:xy S D:yz S D:xz P:x D:xy D:xz P:x P:y D:z2 D:z2 S D:x2-y2 D:yz D:xy P:x P:y D:xz D:z2 S P:z D:xz D:xy P:z S S P:x D:xz -3.278 -3.278 -3.278 0.004 0.004 -3.278 -3.278 3.659 3.659 -5.945 3.659 -5.945 3.659 -9.877 3.659 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D:z2 P:x P:x D:xz D:z2 D:z2 D:x2-y2 S D:yz D:z2 D:xz D:z2 P:x S P:x D:x2-y2 P:x D:z2 D:x2-y2 P:y D:z2 S P:z P:z D:z2 -5.945 -5.945 -5.945 -5.945 -5.945 -5.945 3.659 -3.278 -3.278 -9.877 -3.278 3.659 3.659 -3.278 -3.278 3.659 -9.877 3.659 3.659 -3.278 0.004 0.004 3.659 -3.278 0.004 -9.877 3.659 3.659 -3.278 3.659 -5.945 3.659 3.659 -3.278 -3.278 10.312 -6.641 10.312 3.659 -9.877 -3.278 -3.278 10.312 3.659 2.836 10.312 10.312 -3.278 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.60 0.60 1.33 0.60 0.00 0.00 0.60 0.60 0.00 1.33 0.00 0.00 0.60 0.00 0.00 0.00 0.60 0.00 1.33 0.00 0.00 0.60 0.00 2.00 0.00 0.00 0.60 0.60 0.00 1.00 0.00 0.00 1.33 0.60 0.60 0.00 0.00 0.00 0.00 0.00 0.60 1 5 3 6 7 4 6 7 4 28 6 2 7 3 2 7 18 4 4 5 2 6 6 2 1 13 5 3 3 1 2 3 1 5 6 13 30 28 4 15 5 1 22 7 30 20 25 7 Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta Ta Ta O H O Ta O Ta Ta O Ta H O O Ta 5.938 0.00 221 A 23.12 11.45 10.10 7.77 6.89 3.76 3.64 2.50 2.39 2.38 2.22 2.16 2.01 -1.73 1.60 1.57 -1.54 1.52 -1.51 -1.47 1.46 1.43 1.36 1.35 1.17 1.10 1 1 1 1 2 1 1 1 1 1 2 2 1 2 3 1 2 3 2 2 1 1 1 3 3 2 D:yz D:yz D:yz D:yz D:yz P:y P:y P:z P:z P:z D:xz P:z D:yz D:yz S P:y D:yz S P:y P:y D:yz D:xy P:y S S D:xz -3.278 -3.278 -3.278 -3.278 3.659 -9.877 -9.877 -9.877 -9.877 -9.877 3.659 0.004 -3.278 3.659 1.493 -9.877 3.659 1.493 10.312 10.312 -3.278 -3.278 -9.877 1.493 1.493 3.659 0.60 0.60 0.60 0.60 0.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.60 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.60 0.60 1.33 0.00 0.00 0.00 1 7 4 2 1 12 8 10 11 22 1 1 5 7 4 10 4 7 12 8 3 4 11 5 3 2 Ta Ta Ta Ta Ta O O O O O Ta Ta Ta Ta Ta O Ta Ta O O Ta Ta O Ta Ta Ta 5.984 0.00 222 A 16.86 10.12 7.03 5.94 5.55 4.92 4.72 3.77 3.61 3.41 3.33 -2.76 2.57 -2.46 2.33 2.20 2.00 1.94 1.90 1.85 1.67 1.45 1.31 1.30 1.29 1.28 1.22 -1.19 -1.19 -1.18 1.11 1.06 1.05 -1.03 1 2 2 2 2 2 1 2 1 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 2 2 2 2 1 1 2 D:yz D:yz D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:yz D:xz D:yz D:x2-y2 P:z S D:yz S D:xy D:x2-y2 P:z P:z D:xz D:xz D:z2 P:x D:xy D:x2-y2 P:x P:x D:xz P:x P:y P:y D:yz D:yz D:yz P:x -3.278 3.659 3.659 3.659 3.659 3.659 -3.278 3.659 -3.278 3.659 0.004 -5.945 3.659 -5.945 3.659 -3.278 -9.877 0.004 3.659 -3.278 3.659 0.004 3.659 -3.278 -9.877 0.004 -3.278 10.312 0.004 0.004 3.659 -3.278 -3.278 10.312 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 0.00 0.00 2.00 0.00 2.00 0.00 0.60 1.33 0.00 0.00 0.60 0.00 0.00 0.00 0.60 1.33 0.00 0.60 0.00 0.00 0.00 0.00 0.60 0.60 0.00 6 1 2 5 4 7 4 3 7 3 2 7 6 4 4 7 22 1 6 6 5 5 7 4 26 3 4 26 4 7 7 3 5 21 Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta O Ta Ta Ta Ta Ta Ta Ta O Ta Ta O Ta Ta Ta Ta Ta O Sep15-2023 15:27:01 Nodes: 1 Procs: 1 Sep15-2023 15:27:01 Nodes: 1 Procs: 1 0 Sep15-2023 15:27:02 Nodes: 1 Procs: 1 Sep15-2023 15:27:03 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Sep15-2023 15:27:07 Nodes: 1 Procs: 1 Sep15-2023 15:27:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep15-2023 15:27:09 Nodes: 1 Procs: 28 *** (NO TITLE) *** -8