NOSYM -7 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 20:17:04 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 1268.1412199999995 AuxInfo=1/1/N:3;8;14;15;18;21;28;33;22;20;9;1;2;4;5;6;7;10;11;12;13;16;17;19;23;24;25;26;27;29;30;31;32;34;35;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;;;/rA:38nOONbO1OOO1NbO3OO3O3O1NbNbOO1NbO3ONbNbOO1OOO1NbO1OOONbOOO1HH/rB:;s2;;s3;s3;s3;s2;;s3;s8;s8;;s1s6;s10s12;s14;s14;s1s9s11;s15s18;;s11s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s9s16;s15;s8s18;s8s28;s14s15;s13s26;s18s33;s21s33;s33;s20;s9;/rC:5.1499,7.3871,10.9219;3.8262,4.9038,6.0414;4.6651,6.7848,6.0639;8.4324,4.5099,8.1712;6.4203,5.8598,6.434;5.3774,8.3764,7.0442;4.7664,7.2413,4.3376;3.6871,4.0766,7.7706;6.2361,4.7631,10.3299;2.8009,7.3762,6.6208;3.5834,3.8349,9.8724;1.8925,5.1108,8.2124;5.534,2.5443,11.6463;5.4705,8.2959,9.0148;2.2678,7.1537,8.4807;7.0474,7.0538,8.9235;6.1735,9.8777,9.48;4.3574,5.6955,10.7247;2.4467,6.2549,10.474;4.5922,.8466,8.9298;1.3258,4.3629,10.2243;2.6481,1.3065,9.2999;2.9121,2.3976,7.4755;-.3556,4.9947,10.3894;1.0784,2.5638,9.4705;2.9053,1.2581,11.2259;1.8669,-.2434,8.8822;6.7809,5.2027,8.2539;.6429,7.8989,8.5585;4.4903,6.0443,8.543;5.5799,3.5962,7.8847;3.4681,8.5813,9.1127;3.7849,2.8104,12.1812;4.2699,4.903,12.4084;1.8261,3.7862,11.9591;3.7131,2.2711,13.9049;5.1246,1.666,8.8218;6.0626,3.8099,10.663;/R:/0/N:22,33,3,14,28,15,21,8,18,20,27,13,36,7,17,4,29,24,26,6,5,16,10,32,25,35,23,34,2,1,31,9,30,12,19,11/E:(12,13)/CRV:7.6,8.6,9.6,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,32.3,34.3,35.3,36.3 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 20:17:03 1 1 Oxygen TZP 1s t21.Nb ADF 2019 Jun23-2023 20:17:01 1 1 Niobium TZP 3d t21.H ADF 2019 Jun23-2023 20:17:00 1 1 Hydrogen TZP 512.71 22.07 539.90 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -6.814 -6.777 -6.767 -6.720 -6.646 -6.621 -6.512 -6.438 -6.412 -6.183 -1.106 -0.965 -0.856 -0.759 -0.667 -0.628 -0.607 -0.454 -0.266 -0.198 A A A A A A A A A A A A A A A A A A A A 0.00000000046617 0.00030035116096 0.00011693428983 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 O Nb O O O O Nb O O O O O Nb Nb O O Nb O O Nb Nb O O O O O Nb O O O O Nb O O O H H -1.0728 -1.0972 2.2978 -0.9723 -1.0946 -1.0944 -0.9655 2.6392 -0.9905 -1.1014 -1.3023 -1.2089 -1.0318 2.3190 2.3839 -1.1037 -0.9702 2.6502 -1.1942 -0.9289 2.3101 2.3028 -1.0799 -0.9828 -1.1075 -1.1098 -0.9624 2.3579 -0.9622 -1.3656 -1.1053 -1.1067 2.1875 -1.0664 -1.0863 -1.0037 0.2888 0.3302 1.9483 1.9451 1.8805 1.9511 1.9406 1.9404 1.9529 1.8362 1.8713 1.9414 1.9412 1.9386 1.9455 1.8771 1.8841 1.9396 1.9511 1.8310 1.9422 1.8703 1.9299 1.9255 1.9464 1.9475 1.9383 1.9376 1.9551 1.8723 1.9521 1.9363 1.9469 1.9401 1.9534 1.9496 1.9427 1.9463 0.5868 0.5179 5.0993 5.1283 6.1166 4.9963 5.1314 5.1310 4.9871 6.0346 5.0922 5.1370 5.3381 5.2478 5.0637 6.1030 6.0637 5.1426 4.9941 6.0033 5.2271 5.0322 6.0722 6.1020 5.1073 5.0116 5.1469 5.1491 4.9814 6.0798 4.9845 5.4075 5.1344 5.1443 6.1180 5.0899 5.1216 5.0343 0.1244 0.1519 0.0252 0.0239 2.7051 0.0249 0.0225 0.0229 0.0255 2.4901 0.0271 0.0230 0.0230 0.0225 0.0226 2.7009 2.6683 0.0215 0.0249 2.5155 0.0248 0.0264 2.6877 2.6698 0.0262 0.0237 0.0223 0.0231 0.0259 2.6900 0.0255 0.0218 0.0240 0.0223 2.7411 0.0269 0.0220 0.0231 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H O Nb H O O O -24.643 2.00 38 A 72.66 10.69 2.59 2.33 2.00 -1.77 1.64 1.44 -1.41 1.28 1.07 1 1 1 1 1 2 1 1 2 1 1 S S S S P:y S S S P:x S S -26.243 -6.641 -26.243 -26.243 -9.877 -3.979 -26.243 -26.243 -0.233 -26.243 -26.243 2.00 1.00 2.00 2.00 1.33 1.00 2.00 2.00 0.00 2.00 2.00 15 37 18 16 15 34 22 9 34 7 23 O H O O O Nb O O Nb O O -24.409 2.00 39 A 30.17 9.58 8.38 6.57 4.98 4.75 4.51 4.41 4.04 3.29 2.07 1.88 1.51 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 22 9 15 10 25 14 1 7 2 16 24 5 8 23 12 O O O O O O O O O O O O O O O -23.991 2.00 40 A 29.17 25.37 13.15 6.19 4.27 3.41 2.25 2.13 1.76 1.56 1 1 1 1 1 1 1 1 1 1 S S S S S S S D:z2 S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 22 14 9 10 16 25 1 32 18 2 O O O O O O O Nb O O -23.925 2.00 41 A 28.75 24.22 11.26 10.13 5.57 3.72 2.78 2.30 1.57 1.49 1.20 1.02 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:z2 D:x2-y2 D:xy S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -2.920 -2.920 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 0.80 2.00 14 9 1 2 10 5 8 22 29 32 32 24 O O O O O O O O Nb Nb Nb O -23.764 2.00 42 A 28.09 21.07 14.89 8.04 7.77 6.32 1.80 -1.25 1.21 1.18 1 1 1 1 1 1 1 2 1 1 S 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 -3.979 -26.243 -2.920 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 0.80 10 23 14 25 12 24 19 32 18 29 O O O O O O O Nb O Nb -23.687 2.00 43 A 17.25 14.84 12.88 9.50 7.72 6.55 6.23 5.22 3.26 2.37 1.40 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 8 4 2 25 19 10 9 16 26 6 O O O O O O O O O O O -23.660 2.00 44 A 26.16 25.26 14.94 9.54 4.29 3.98 1.78 1.19 1.12 1.12 -1.04 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.979 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1 16 2 25 24 12 19 9 8 4 29 O O O O O O O O O O Nb -23.488 2.00 45 A 29.65 11.76 11.65 9.55 8.89 8.17 4.41 3.10 -1.27 1 1 1 1 1 1 1 1 2 S S S S S S S S P:y -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -0.233 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 16 1 19 9 22 5 12 24 29 O O O O O O O O Nb -23.463 2.00 46 A 34.00 11.56 9.86 8.67 7.99 3.38 2.60 2.41 2.33 2.17 2.10 -2.10 2.09 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S P:z S P:z -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -0.233 -26.243 -36.755 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 25 19 4 8 22 10 26 16 2 9 1 32 14 32 O O O O O O O O O O O Nb O Nb -23.381 2.00 47 A 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-26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 18 5 4 8 16 2 1 26 14 O O O O O O O O O -23.062 2.00 51 A 35.12 10.93 9.96 9.54 7.29 5.85 2.69 2.66 2.27 1.90 1.27 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 19 25 5 18 16 2 1 4 22 9 24 O O O O O O O O O O O -23.010 2.00 52 A 38.03 32.25 11.49 5.18 1.85 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 8 4 18 14 23 O O O O O -22.960 2.00 53 A 20.04 15.72 13.95 12.31 7.38 7.34 4.94 3.80 2.33 1.68 1.29 -1.09 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S P:y -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -0.233 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 5 19 2 1 9 16 18 25 26 22 12 32 O O O O O O O O O O O Nb -22.845 2.00 54 A 29.79 24.17 17.00 9.76 2.12 1.69 1.18 1.17 1.15 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 26 12 24 23 11 9 5 25 2 20 10 O O O O O O O O O O O -22.739 2.00 55 A 37.44 11.89 10.54 10.50 8.46 6.32 4.24 1.27 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 26 12 10 24 23 20 11 25 O O O O O O O O -22.686 2.00 56 A 80.43 4.51 2.25 2.22 1.77 1.21 1.12 1.09 1 1 1 1 1 1 1 1 S S D:xy P:y S S D:x2-y2 D:z2 -26.243 -26.243 -2.920 -36.755 -26.243 -26.243 -2.920 -2.920 2.00 2.00 0.80 2.00 2.00 2.00 0.80 0.80 20 26 34 34 19 9 34 34 O O Nb Nb O O Nb Nb -22.663 2.00 57 A 83.92 4.43 2.78 2.60 1.80 -1.24 1.02 1 1 1 1 1 2 1 S D:z2 P:z S S P:z D:yz -26.243 -2.920 -36.755 -26.243 -26.243 -0.233 -2.920 2.00 0.80 2.00 2.00 2.00 0.00 0.80 6 28 28 3 13 28 28 O Nb Nb O O Nb Nb -22.599 2.00 58 A 52.63 37.25 1.31 1.26 1.13 1.11 1 1 1 1 1 1 S S P:y D:xy D:x2-y2 P:x -26.243 -26.243 -36.755 -2.920 -2.920 -36.755 2.00 2.00 2.00 0.80 0.80 2.00 13 3 30 30 30 35 O O Nb Nb Nb Nb -22.572 2.00 59 A 37.11 29.37 19.96 1.35 1.31 1.11 1 1 1 1 1 1 S S S S D:xy P:x -26.243 -26.243 -26.243 -26.243 -2.920 -36.755 2.00 2.00 2.00 2.00 0.80 2.00 21 3 13 12 31 31 O O O O Nb Nb -22.498 2.00 60 A 49.74 17.99 14.13 5.55 2.96 1.60 1.12 1 1 1 1 1 1 1 S S S S S P:x D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -36.755 -2.920 2.00 2.00 2.00 2.00 2.00 2.00 0.80 21 3 13 22 6 31 31 O O O O O Nb Nb -22.283 2.00 61 A 65.83 20.96 3.64 1.79 1.59 1.14 1.08 1 1 1 1 1 1 1 S S S P:x D:x2-y2 D:xy S -26.243 -26.243 -26.243 -36.755 -2.920 -2.920 -26.243 2.00 2.00 2.00 2.00 0.80 0.80 2.00 17 27 11 33 33 33 9 O O O Nb Nb Nb O -22.198 2.00 62 A 62.57 20.99 2.97 2.74 2.63 2.15 1.59 1 1 1 1 1 1 1 S S S S S D:z2 P:z -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -36.755 2.00 2.00 2.00 2.00 2.00 0.80 2.00 27 17 9 11 26 36 36 O O O O O Nb Nb -21.959 2.00 63 A 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x D:xy D:xy D:xz P:z P:y P:y P:x P:y P:x P:y P:x D:yz P:y P:x P:x P:x P:z D:x2-y2 P:z D:xz P:y D:z2 P:x D:xy P:x -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 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 1.33 0.80 1.33 0.80 1.33 0.80 1.33 14 10 4 8 22 28 32 29 24 10 9 8 1 2 2 9 31 18 14 5 16 23 29 7 30 16 31 1 33 12 O O O O O Nb Nb Nb O O O O O O O O Nb O O O O O Nb O Nb O Nb O Nb O -10.497 2.00 73 A 6.64 6.01 3.65 3.43 2.78 2.70 2.51 2.49 2.41 1.99 1.97 1.90 1.88 1.73 1.66 1.63 1.63 1.58 1.54 1.45 1.44 1.42 1.38 1.37 1.28 1.26 1.20 1.20 1.15 1.14 1.04 1.03 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 1 1 1 1 P:y P:x D:xy P:x P:z P:x P:y P:z P:z D:x2-y2 P:x D:yz P:y P:z D:z2 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-9.955 2.00 79 A 9.18 6.95 6.11 5.79 4.49 3.47 3.32 3.11 3.09 2.65 2.65 2.58 2.30 2.23 2.12 1.82 1.55 1.41 1.38 1.35 1.23 1.16 1.12 1.10 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:y P:y D:yz P:z D:z2 P:z D:z2 D:yz D:yz P:z D:yz P:z P:x P:z P:x P:x P:x D:x2-y2 D:z2 D:xz D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 -2.920 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 2 16 1 5 5 25 6 28 19 30 13 28 29 30 1 34 20 12 9 5 16 1 29 36 34 30 O O O O O O O Nb O Nb O Nb Nb Nb O Nb O O O O O O Nb Nb Nb Nb -9.837 2.00 80 A 7.70 7.53 4.74 4.52 4.30 2.85 2.77 2.60 2.53 2.48 2.26 2.22 2.11 2.05 2.00 1.63 1.63 1.58 1.58 1.50 1.43 1.27 1.08 1.07 1.06 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:z P:y P:x P:x P:y 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1.10 1.06 1.04 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:z P:x P:z P:y P:x P:y D:xy P:y P:z P:y P:x P:x P:x D:xy P:z P:x P:x P:y D:yz P:y P:z D:xz P:x P:x P:x P:y D:z2 P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 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 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 23 23 24 26 25 21 4 14 16 12 31 19 7 18 10 5 25 35 2 24 13 20 29 9 14 29 8 11 9 11 31 2 24 O O O O O O O O O O Nb O O O O O O Nb O O O O Nb O O Nb O O O O Nb O O -9.065 2.00 91 A 6.49 6.16 6.10 5.16 3.60 3.28 2.91 2.77 2.71 2.59 2.28 2.23 1.83 1.79 1.75 1.74 1.68 1.59 1.46 1.36 1.33 1.21 1.20 1.19 1.13 1.10 1.08 1.06 1.06 1.05 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:x P:x D:xy P:z P:z P:x P:y P:x P:x P:y P:y P:z P:x P:z P:z P:z P:y P:z P:y P:y D:yz P:z P:z P:y P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -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 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 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 20 16 2 15 12 1 25 34 1 12 23 8 10 7 9 3 16 19 4 27 25 4 20 1 11 30 8 2 26 25 8 13 O O O O O O O Nb O O O O O O O O O O O O O O O O O Nb O O O O O O -9.021 2.00 92 A 5.75 5.39 5.15 4.37 4.26 4.24 4.01 3.39 2.96 2.50 2.41 2.31 2.14 2.09 1.90 1.76 1.71 1.66 1.63 1.53 1.43 1.42 1.23 1.17 1.17 1.16 1.11 1.10 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 P:y P:z P:z D:xz P:y P:z P:z P:x P:z P:z P:x P:y P:z P:y P:z P:x P:z D:xy P:x D:xz D:z2 P:x 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 18 7 14 15 7 8 13 12 17 14 25 17 26 16 30 28 36 20 33 6 5 23 14 27 3 20 24 18 7 34 5 33 O O O O O O O O O O O O O O Nb Nb Nb O Nb O O O O O O O O O O Nb O Nb -8.731 2.00 95 A 5.75 4.61 4.30 4.07 3.81 3.40 3.33 2.89 2.84 2.52 2.50 2.39 2.32 2.18 1.85 1.82 1.57 1.52 1.36 1.34 1.34 1.26 1.24 1.19 1.18 1.18 1.17 1.17 1.17 1.12 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:x P:x P:z P:z P:z P:x P:y P:x P:x P:z P:x P:x P:x P:y P:y P:y P:x P:z P:y P:y P:z D:xz D:yz D:xz P:y P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 -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 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1 19 5 23 16 11 14 12 9 3 25 5 4 2 8 7 19 27 4 14 26 1 5 6 16 15 29 28 30 1 18 10 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 Nb Nb Nb O O O O -8.688 2.00 96 A 9.53 5.80 4.87 4.80 3.19 2.61 2.37 2.33 2.28 2.11 2.10 2.08 2.03 1.93 1.93 1.92 1.92 1.91 1.82 1.80 1.75 1.75 1.72 1.65 1.51 1.36 1.25 1.23 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y D:yz P:y P:y P:y P:y D:yz P:y P:z P:y P:y P:z P:x P:z P:x P:z P:z P:z D:xy P:x P:y P:x P:z P:x P:x P:x P:z P:y -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 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 6 20 12 28 1 8 4 2 31 23 23 10 5 14 4 2 1 24 6 21 34 7 13 25 16 8 23 18 19 3 O O O Nb O O O O Nb O O O O O O O O O O O Nb O O O O O O O O O -8.612 2.00 97 A 5.44 4.84 3.98 3.81 3.74 3.65 3.50 2.97 2.63 2.38 2.33 2.31 2.11 2.10 2.07 1.97 1.91 1.84 1.79 1.73 1.60 1.41 1.35 1.33 1.21 1.17 1.15 1.15 1.13 1.09 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:y P:x P:x P:y P:x P:z P:z P:z D:x2-y2 P:z P:z P:z P:x P:y P:z P:z P:z P:y D:xz P:y P:x P:y P:y D:xz P:z D:xy 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 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -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 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 1.33 0.80 1.33 0.80 1.33 1.33 5 23 16 13 19 13 3 2 26 17 7 19 30 4 1 25 21 24 21 26 10 17 33 9 24 25 1 31 20 36 20 15 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 O Nb O Nb O O -8.568 2.00 98 A 7.98 6.80 3.91 3.78 3.30 3.26 2.33 2.20 2.18 2.13 2.12 2.08 2.03 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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:z P:y P:x P:z P:y P:y P:z P:z P:z P:y P:y P:y P:z P:x P:x P:z D:yz P:x D:xz P:z D:xz P:z P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -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 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 8 25 7 27 20 2 2 3 4 1 16 13 21 20 4 13 30 6 31 16 35 5 24 1 19 O O O O O O O O O O O O O O O O Nb O Nb O Nb O O O O -8.526 2.00 100 A 6.24 5.51 5.22 4.72 3.31 3.30 3.15 3.13 2.95 2.47 2.29 2.29 2.19 2.03 1.99 1.93 1.82 1.72 1.56 1.43 1.35 1.27 1.25 1.11 1.11 1.09 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:z P:z P:z P:z 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:z P:z P:y P:x P:x P:x P:z D:x2-y2 P:y D:z2 D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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28 14 21 36 2 O O O O O O O O O O O O Nb O O O O O O O Nb O O Nb O -8.378 2.00 102 A 12.41 4.30 4.03 4.02 3.43 3.11 2.91 2.88 2.65 2.64 2.38 2.31 2.17 2.12 2.08 2.06 1.94 1.88 1.67 1.67 1.57 1.55 1.30 1.19 1.18 1.18 1.14 1.10 1.09 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 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:y P:x P:z P:z P:x P:x P:x P:x P:x P:y P:x P:y P:z P:x P:y D:xz P:x P:z P:x P:y P:x P:z P:z P:x D:yz D:xy D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 0.80 0.80 0.80 6 6 8 3 17 14 14 5 2 18 13 20 2 25 19 9 27 22 27 20 35 23 13 5 5 11 11 16 10 30 34 36 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 O O O O Nb Nb Nb -8.352 2.00 103 A 21.95 12.40 8.96 7.83 5.85 2.73 1.92 1.83 1.78 1.49 1.43 1.31 1.14 1.12 1.08 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 D:x2-y2 P:z P:y P:y P:y D:xy P:x P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 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 3 21 21 13 12 31 5 3 22 16 35 4 7 20 24 O O O O O Nb O O O O Nb O O O O -8.307 2.00 104 A 9.66 4.72 4.60 4.45 3.45 3.28 3.17 2.53 2.48 2.45 2.39 2.22 2.00 1.97 1.80 1.79 1.63 1.60 1.54 1.53 1.53 1.39 1.28 1.28 1.21 1.19 1.14 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x P:x P:y P:y P:y P:x P:x P:x P:x D:xz P:y P:z P:y P:x D:xz P:z P:y P:y D:xz P:x P:x P:x P:y P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 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1.63 1.50 1.42 1.26 1.10 1.06 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:x P:y P:x P:y P:z P:x P:y D:x2-y2 P:x P:y P:x D:xy D:xy P:z P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -2.920 -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 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 13 17 18 16 3 21 19 20 6 10 3 30 15 14 20 35 30 22 11 20 14 O O O O O O O O O O O Nb O O O Nb Nb O O O O -8.207 2.00 107 A 13.20 9.22 6.69 4.89 4.32 3.83 3.62 2.91 2.57 2.30 2.27 2.26 1.92 1.76 1.75 1.66 1.62 1.43 1.34 1.30 1.11 1.03 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:x P:y P:y P:z P:x P:z P:x P:x P:y P:z P:y P:x P:x P:y P:x P:x P:z P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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109 A 8.11 6.21 5.57 4.08 4.00 3.41 3.17 3.00 2.31 2.17 2.11 1.94 1.92 1.76 1.70 1.68 1.49 1.49 1.35 1.35 1.32 1.31 1.25 1.24 1.18 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:y P:x P:x P:y P:z P:x P:z P:x P:y P:x P:y P:y P:z P:z P:x P:y D:x2-y2 P:x P:z P:z P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 13 6 3 25 8 1 17 17 2 15 1 18 15 23 20 10 12 7 26 22 33 4 22 19 3 6 24 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 O O -8.030 2.00 110 A 4.54 4.31 4.13 3.39 3.11 3.01 2.96 2.83 2.82 2.69 2.65 2.44 2.33 2.25 2.25 2.14 2.11 2.03 1.88 1.85 1.80 1.64 1.61 1.61 1.50 1.48 1.39 1.33 1.33 1.20 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:z P:z P:y P:z P:y P:y P:z P:z P:x P:x P:y P:z P:z P:x P:y P:x P:y P:y P:z P:x D:xy P:z P:z P:y 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 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 18 1 13 18 13 10 16 21 25 4 14 8 7 11 2 10 14 20 20 26 14 8 25 36 15 19 22 8 20 17 5 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 O O O O O O O O -7.992 2.00 111 A 8.47 6.62 4.91 4.02 4.02 3.80 3.17 2.94 2.87 2.78 2.62 2.62 2.56 2.55 2.47 2.43 1.99 1.96 1.96 1.95 1.85 1.54 1.52 1.44 1.41 1.17 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:z P:z P:x P:z P:x P:z P:y P:y P:y P:z P:x P:y P:x P:y P:z D:xy P:x P:y D:xz P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 25 17 26 18 1 7 16 2 17 15 15 14 20 19 23 18 15 4 17 4 33 27 21 33 9 8 11 10 O O 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 O -7.947 2.00 112 A 9.44 8.61 6.11 6.03 5.45 5.10 3.16 2.41 2.33 2.21 2.17 2.13 2.07 2.02 1.82 1.81 1.75 1.72 1.44 1.28 1.23 1.11 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:z P:z P:z P:z P:z P:y P:x P:x P:x P:y P:y P:x P:y P:z P:z P:z P:z P:x P:y P:z P:z D:xz 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 -2.920 -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 0.80 1.33 13 6 3 20 22 27 6 10 27 9 6 17 23 17 1 7 26 21 8 9 14 36 1 O O O O O O O O O O O O O O O O O O O O O Nb O -7.900 2.00 113 A 8.52 8.08 7.25 6.80 6.23 6.10 3.39 3.28 3.03 2.56 2.22 1.87 1.76 1.61 1.51 1.41 1.27 1.22 1.06 1.06 1.03 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:y P:x P:y P:x P:x P:x P:x D:xz P:x P:z D:xz P:x P:y P:z D:xz P:x P:x D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 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 1.33 1.33 0.80 21 3 17 3 6 6 20 7 25 14 35 27 26 32 2 15 13 31 18 21 28 O O O O O O O O O O Nb O O Nb O O O Nb O O Nb -7.856 2.00 114 A 11.50 4.26 3.81 3.41 3.26 3.16 3.13 2.93 2.89 2.80 2.72 2.60 2.29 2.10 1.89 1.72 1.64 1.59 1.54 1.50 1.45 1.42 1.41 1.38 1.30 1.29 1.25 1.24 1.13 1.10 1.06 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 1 1 1 1 1 P:z P:y P:x P:z P:x P:z D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:x P:y P:x P:y P:x P:z P:z P:y P:x P:x P:y P:z D:xz P:x P:z P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 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 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 27 23 27 20 10 24 36 6 14 26 6 12 17 22 13 16 27 1 20 7 11 18 17 6 15 4 19 36 4 2 13 25 1 O O O O O O Nb 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 O -7.833 2.00 115 A 10.14 7.30 4.64 4.45 3.47 3.40 3.10 2.94 2.38 2.26 2.16 2.15 1.96 1.82 1.80 1.80 1.67 1.48 1.46 1.46 1.36 1.33 1.31 1.29 1.25 1.21 1.18 1.17 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:x P:x P:y P:x P:x P:z P:x P:z P:y P:z P:y P:z P:y P:x P:x P:y P:y P:z P:y P:x P:z P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 18 1 17 15 26 1 14 4 10 25 6 8 27 13 5 19 22 8 23 9 3 21 8 14 4 13 20 16 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.758 2.00 116 A 10.52 8.45 6.39 6.17 5.16 4.80 4.30 3.74 3.51 3.35 2.72 2.53 2.36 2.28 1.73 1.49 1.45 1.25 1.11 1.09 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:x P:y P:x P:x P:x P:x P:x P:x P:y P:x P:y P:x P:y P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 13 21 22 6 17 25 16 3 1 19 27 3 2 19 5 15 20 14 26 O O O O O O O O O O O O O O O O O O O O -7.703 2.00 117 A 9.30 6.11 6.08 6.00 5.50 4.72 4.50 4.07 3.05 2.65 2.47 2.35 2.20 2.02 1.75 1.72 1.70 1.57 1.26 1.23 1.10 1.07 1.05 1.05 1.03 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:y P:y P:z P:x P:x P:y P:y P:x P:x P:z P:z P:y P:y P:y P:z P:x P:z P:y P:z P:y P:y P:x P:x P:y D:yz 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 -2.920 -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 0.80 1.33 26 23 15 2 15 21 15 12 19 18 14 24 6 18 27 1 20 1 7 25 3 25 21 10 33 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 Nb O -7.697 2.00 118 A 5.67 5.07 4.91 4.33 4.32 4.25 4.06 3.82 3.27 3.10 2.62 2.55 2.49 2.48 2.21 2.15 2.02 1.71 1.69 1.51 1.40 1.39 1.37 1.24 1.21 1.21 1.12 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 1 1 1 1 1 P:x P:z P:x P:z P:z P:x P:z P:x P:x P:y P:z P:y P:z P:y P:x P:x P:z P:x P:x P:z P:z P:y P:z P:z P:y P:z P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 21 11 9 27 10 7 14 23 13 26 3 5 2 2 25 3 17 13 12 17 24 18 6 1 20 22 11 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 O O O O -7.586 2.00 119 A 6.79 4.65 4.58 4.57 4.25 4.14 3.90 3.71 3.58 3.23 3.23 3.17 3.12 2.09 1.88 1.71 1.67 1.66 1.53 1.52 1.30 1.22 1.22 1.21 1.17 1.12 1.12 1.09 1.06 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y P:y P:z P:z P:y P:y P:y P:z P:y P:z P:y P:x P:y P:x P:z P:x P:x P:x P:x P:x P:z P:z P:x P:y P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 17 27 20 12 16 7 22 22 3 13 25 20 23 10 13 15 24 9 1 22 19 14 16 16 14 11 11 27 23 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 O O O O O -7.566 2.00 120 A 10.23 6.66 5.64 4.53 4.42 3.81 3.47 3.31 2.99 2.90 2.89 2.86 2.80 2.42 2.18 1.84 1.74 1.73 1.70 1.62 1.56 1.46 1.31 1.31 1.26 1.26 1.20 1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:y P:y P:y P:y P:y P:z P:y P:x P:z P:x P:z P:y P:x P:y P:x P:z P:y P:z P:x P:z P:x P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 27 22 17 25 3 2 22 9 17 13 1 16 14 5 10 20 3 1 8 19 6 1 16 26 13 17 24 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 O O O O -7.500 2.00 121 A 10.15 8.50 7.65 3.79 3.62 3.55 3.07 3.05 2.52 2.37 2.25 2.23 2.23 2.01 1.99 1.97 1.85 1.80 1.54 1.47 1.43 1.38 1.09 1.06 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:y P:z P:z P:y P:x P:z P:z P:z P:z P:y P:y P:x P:x P:z P:z P:x P:z P:y P:z P:z P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 20 27 16 25 26 19 21 3 13 14 8 24 4 10 27 18 12 1 2 7 26 15 9 23 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 -7.489 2.00 122 A 9.70 4.86 4.50 4.30 4.28 3.07 2.98 2.83 2.70 2.45 2.44 2.30 2.28 2.00 1.98 1.95 1.84 1.73 1.70 1.55 1.51 1.36 1.32 1.27 1.19 1.14 1.12 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:x P:x P:x P:z P:z P:z P:x P:z P:z P:x P:y P:x P:y P:z P:y P:z P:y P:x P:x P:z P:y P:y P:x D:x2-y2 P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 10 12 10 18 23 8 14 24 27 12 14 11 13 11 20 8 27 9 2 7 22 1 1 3 9 6 22 26 36 12 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 -7.415 2.00 123 A 13.31 6.38 5.40 5.25 5.03 4.15 3.53 3.47 3.39 3.00 2.91 2.56 2.53 2.15 1.91 1.69 1.68 1.62 1.61 1.43 1.36 1.27 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:x P:z P:z P:y P:y P:x P:x P:z P:z P:y P:x P:z P:y P:z P:x P:z P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 2 22 13 6 1 11 1 17 25 2 7 6 24 21 9 12 4 23 9 21 18 16 13 16 O O O O O O O O O O O O O O O O O O O O O O O O -7.353 2.00 124 A 13.62 10.08 7.33 4.71 3.44 3.16 2.77 2.50 2.30 2.12 2.12 2.11 2.07 1.94 1.86 1.79 1.76 1.58 1.48 1.46 1.43 1.32 1.27 1.16 1.13 1.12 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:y P:y P:z P:x P:z P:y P:y P:x P:y P:z P:x P:y P:y P:y P:y P:x P:z P:x P:y P:z P:z P:x P:x D:x2-y2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 23 24 4 15 15 15 12 9 18 1 26 21 20 24 17 14 1 11 17 16 5 8 13 17 2 28 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 -7.269 2.00 125 A 11.75 7.16 7.02 5.84 5.72 4.63 4.10 3.77 3.39 3.20 3.13 3.09 2.88 1.89 1.69 1.68 1.52 1.43 1.37 1.31 1.28 1.17 1.15 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 P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:x P:y P:z P:z P:z P:x P:x P:y P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 9 3 1 21 2 17 21 24 5 20 12 10 14 15 16 15 15 27 27 22 18 4 O O O O O O O O O O O O O O O O O O O O O O O O -7.207 2.00 126 A 7.46 4.95 4.87 4.26 4.24 4.13 4.01 3.97 3.47 3.27 3.12 2.85 2.81 2.77 2.66 2.27 2.15 2.12 2.10 1.69 1.53 1.52 1.51 1.47 1.45 1.26 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:z P:y P:x P:x P:z P:x P:y P:y P:y P:z P:x P:z P:z P:x P:y P:z P:y P:z P:z P:z P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 3 22 22 25 23 24 11 12 1 9 21 1 19 12 26 10 17 3 13 24 17 16 13 11 6 2 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 O O O -7.173 2.00 127 A 5.61 4.90 4.74 4.08 3.76 3.39 3.36 3.19 3.17 3.02 2.97 2.51 2.51 2.45 2.42 2.35 2.32 2.32 2.30 2.18 2.12 2.04 1.46 1.40 1.34 1.32 1.32 1.31 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:y P:y P:x P:z P:y P:x P:y P:z P:x P:y P:z P:y P:x P:z P:y P:z P:x P:x P:y P:x P:x P:x P:y P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 15 11 24 22 14 9 2 10 5 23 9 2 21 23 18 3 16 6 27 22 19 4 24 16 10 24 11 4 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 O -7.141 2.00 128 A 17.48 10.97 5.40 4.98 3.73 3.68 3.20 2.91 2.82 2.81 2.74 2.09 1.71 1.60 1.58 1.51 1.39 1.39 1.38 1.35 1.09 1.08 1.05 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:y P:y P:y P:y P:x P:z P:x P:y P:z P:x P:x P:z P:z D:yz P:z P:y P:x P:y P:y P:z P:z D:yz P:y -9.877 -9.877 -9.877 -9.877 -9.877 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O O O O O O O O O O O O O O O O O O O O O O O -7.007 2.00 130 A 21.20 17.69 17.31 6.07 3.88 3.28 2.39 1.97 1.88 1.72 1.46 1.45 1.43 1.36 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:y P:z P:y P:x P:z P:z P:y P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 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 6 5 5 5 27 4 19 6 3 8 13 20 6 21 O O O O O O O O O O O O O O O -6.934 2.00 131 A 14.08 5.42 5.37 4.88 4.75 4.26 3.56 3.33 3.30 3.25 3.01 2.60 2.49 2.42 2.13 1.90 1.75 1.74 1.61 1.50 1.35 1.32 1.32 1.22 1.20 1.08 1.01 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 1 P:z P:z P:z P:y P:y P:y P:x P:z P:z P:x P:z P:x P:z P:x P:z P:z P:y P:y P:x P:z P:z P:x P:x P:y P:y P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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25 26 8 16 20 22 8 16 4 17 17 10 15 11 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 O O O -6.901 2.00 133 A 11.81 9.57 6.63 4.18 4.05 4.03 3.87 3.38 3.28 3.12 3.08 2.93 2.79 2.73 2.72 2.71 2.42 2.16 2.06 1.97 1.91 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:z P:x P:y P:z P:x P:z P:y P:z P:z P:y P:y P:y P:x 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 -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 21 6 24 13 15 8 21 24 4 4 17 3 8 11 6 22 20 23 3 24 18 22 O O O O O O O O O O O O O O O O O O O O O O -6.856 2.00 134 A 14.21 9.50 6.64 5.44 4.93 4.05 3.46 3.31 3.26 2.89 2.77 2.00 1.93 1.64 1.57 1.48 1.48 1.47 1.46 1.42 1.41 1.36 1.34 1.23 1.20 1.18 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:z P:x P:x P:x P:x P:y P:y P:x P:x P:z P:y P:z 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6.15 5.28 4.55 4.50 4.48 4.44 4.23 4.01 3.35 2.82 2.79 2.77 2.58 2.53 2.51 2.42 2.11 1.97 1.79 1.72 1.53 1.43 1.26 1.09 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:y P:x P:x P:y P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:x P:x P:x P:x P:x P:z P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 15 18 13 24 10 17 17 16 8 9 22 9 23 2 23 12 14 6 4 21 15 7 26 17 20 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 O O -6.720 2.00 138 A 13.55 11.63 5.61 5.25 4.26 3.61 3.47 3.12 3.11 2.79 2.07 2.04 2.03 2.02 2.00 1.98 1.89 1.77 1.60 1.48 1.33 1.30 1.28 1.14 1.08 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:z P:x P:x P:x P:x P:y P:x P:y P:x P:z P:x P:z P:x 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11 17 26 8 4 26 9 26 18 2 9 11 17 2 5 5 23 25 7 O O O O O O O O O O O O O O O O O O O O O -6.412 2.00 143 A 30.37 12.48 11.20 9.46 3.87 3.50 2.32 2.15 1.89 1.47 1.27 1.25 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:z P:z P:y P:z P:x P:y P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 19 26 18 12 17 25 15 11 19 7 7 26 O O O O O O O O O O O O O -6.183 2.00 144 A 40.00 29.73 9.33 4.00 2.57 2.12 1.59 1.21 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:y P:y P:y P:y -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 11 27 11 9 27 11 9 7 O O O O O O O O -1.106 0.00 145 A 19.52 8.98 8.25 7.72 4.67 4.25 4.21 3.70 3.45 2.42 2.20 1.97 1.83 1.34 1.27 1.12 1.05 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:xz D:x2-y2 D:yz D:xy D:x2-y2 D:yz P:y D:yz P:z D:xz D:z2 P:y D:xz D:z2 P:y P:z D:xy P:x -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -9.877 -2.920 -9.877 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 0.80 0.80 1.33 1.33 0.80 1.33 30 32 29 32 35 28 28 30 4 29 24 34 35 14 32 33 8 12 30 7 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O Nb Nb O O Nb O -0.965 0.00 146 A 15.58 14.86 13.16 8.16 5.06 3.00 2.81 2.25 2.16 2.06 1.97 1.73 1.60 1.34 1.15 1.14 1.09 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:yz D:yz P:x D:z2 D:z2 P:z D:xy D:x2-y2 D:xz D:xz P:z D:xz D:xz P:z P:x D:xz P:z -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -9.877 -2.920 -9.877 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 28 28 31 35 5 31 35 23 29 29 31 35 24 34 32 12 2 28 10 Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb O Nb Nb O O Nb O -0.856 0.00 147 A 14.63 14.28 7.76 6.07 4.78 2.83 2.68 2.49 2.34 2.16 2.09 2.06 2.01 1.65 1.56 1.50 1.38 1.31 1.17 1.11 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xy D:x2-y2 D:yz D:xy D:x2-y2 P:x D:yz D:xy P:y D:xz D:yz P:z D:xy D:x2-y2 D:z2 P:y P:x P:z P:y D:xy -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 34 32 29 29 34 36 36 25 35 32 11 29 33 15 34 32 33 26 2 18 23 33 Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb O Nb Nb Nb O O O O Nb -0.759 0.00 148 A 13.50 12.87 10.39 9.17 5.21 3.54 2.25 2.24 1.89 1.67 1.64 1.61 1.52 1.35 1.24 1.11 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:yz D:xz D:yz D:xy D:x2-y2 D:z2 D:yz D:z2 D:xz P:x P:x D:xz D:yz D:xz P:x P:x P:z -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 32 32 29 29 32 32 32 35 29 35 9 25 34 30 30 1 2 12 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O O O -0.667 0.00 149 A 9.55 8.25 5.78 5.61 5.04 4.97 4.23 3.77 2.69 2.46 2.34 2.16 1.87 1.86 1.83 1.78 1.43 1.42 1.23 1.17 1.10 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:yz D:xz D:xz D:z2 D:yz D:yz P:y D:x2-y2 D:z2 P:z D:xy D:x2-y2 D:z2 D:z2 D:xy D:x2-y2 P:y D:xy P:z P:y -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 31 32 35 30 31 31 33 29 8 28 32 12 31 33 35 33 32 36 26 33 25 1 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O O -0.628 0.00 150 A 15.86 14.37 7.62 5.77 5.22 3.26 2.96 2.92 2.66 1.64 1.59 1.53 1.48 1.28 1.23 1.15 1.15 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 D:xz D:yz D:z2 D:x2-y2 D:yz D:xz D:z2 P:z D:x2-y2 P:z D:x2-y2 D:yz D:xz D:xz D:yz D:z2 D:z2 D:xy D:xy -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 3.276 -2.920 3.276 -2.920 -2.920 3.276 -2.920 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.80 29 29 29 29 32 34 32 16 28 2 32 29 32 29 34 28 29 32 29 Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb -0.607 0.00 151 A 20.69 8.40 5.96 4.74 4.06 3.95 3.68 3.38 3.31 2.95 1.81 1.75 1.72 1.56 1.49 1.47 1.23 1.20 1.09 1.07 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:yz D:xy D:x2-y2 P:x D:xz D:yz D:xz D:z2 D:xz D:xz D:z2 P:z D:xy P:x D:x2-y2 P:x D:yz P:z P:y D:xz D:x2-y2 P:y -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 -9.877 -2.920 -2.920 -9.877 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 32 35 32 32 25 34 33 29 35 32 35 33 14 36 1 33 2 32 12 4 33 35 26 Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb O O Nb Nb O -0.454 0.00 152 A 10.88 7.47 6.43 4.83 4.67 3.82 3.61 3.42 3.26 3.02 2.76 2.64 2.11 1.97 1.88 1.76 1.54 1.46 1.35 1.35 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 D:xz D:x2-y2 D:xz P:x D:xy D:xy D:z2 D:yz D:yz D:xz D:xz D:xy D:x2-y2 P:x D:yz D:yz D:x2-y2 D:xy D:xz P:y D:xz -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 3.276 3.276 -9.877 3.276 0.80 0.80 0.80 1.33 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 0.00 0.00 1.33 0.00 30 32 29 1 32 28 32 30 32 32 34 29 36 2 29 31 28 32 29 8 30 Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb -0.266 0.00 153 A 12.42 11.83 7.96 5.58 5.30 4.86 3.81 3.56 2.91 2.86 2.10 2.04 1.99 1.55 1.54 1.35 1.18 1.17 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:yz D:z2 D:xz D:xz D:xz D:yz D:z2 P:z P:z P:y D:xz P:z D:x2-y2 D:z2 D:z2 P:y P:y P:x -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 32 29 31 32 29 30 31 35 29 23 24 9 35 1 35 31 35 22 8 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb Nb Nb O O O -0.198 0.00 154 A 14.86 6.54 6.38 4.90 4.69 3.24 3.03 2.91 2.87 2.57 2.53 2.44 1.64 1.55 1.44 1.37 1.32 1.29 1.27 1.07 1.05 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 2 2 D:yz D:xy D:xz D:x2-y2 D:xz D:xz P:z D:xz P:x D:z2 D:yz D:yz D:yz D:z2 P:y D:xz P:y D:xz D:x2-y2 D:xy D:yz S D:xz -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -3.979 3.276 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.00 0.00 33 36 32 36 29 34 18 33 25 33 31 34 32 32 26 36 11 35 31 31 30 34 29 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb -0.164 0.00 155 A 14.55 13.61 7.46 6.71 3.96 3.17 2.83 2.78 2.75 2.31 1.89 1.85 1.84 1.72 1.66 1.41 1.32 1.31 1.14 1.02 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:xz P:x D:yz D:z2 D:x2-y2 D:x2-y2 D:xy D:xy P:y D:xy D:yz D:yz D:xz P:y D:xy D:x2-y2 D:yz P:y -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 3.276 3.276 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.00 0.00 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 29 29 34 16 33 33 32 29 29 32 26 35 31 34 33 16 33 35 29 23 Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb O 0.034 0.00 156 A 16.18 14.25 7.59 6.13 5.07 3.72 3.56 3.12 2.91 2.82 1.82 1.75 1.60 1.34 1.15 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 D:xz D:xz D:xz P:z P:x D:yz D:xz D:yz D:xz P:z D:yz D:xz D:yz P:y D:xy -2.920 -2.920 -2.920 -9.877 -9.877 -2.920 3.276 -2.920 3.276 -9.877 -2.920 3.276 -2.920 -9.877 -2.920 0.80 0.80 0.80 1.33 1.33 0.80 0.00 0.80 0.00 1.33 0.80 0.00 0.80 1.33 0.80 35 28 31 3 6 28 35 35 28 21 31 31 33 6 28 Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb Nb O Nb 0.090 0.00 157 A 12.64 6.02 5.88 5.40 3.89 3.66 3.33 3.10 2.78 2.76 2.48 2.23 2.04 1.97 1.92 1.80 1.76 1.71 1.54 -1.31 1.18 1.05 1.03 -1.02 1.00 1 2 1 1 1 1 2 2 1 1 1 3 3 1 1 1 2 1 1 2 1 2 2 2 1 D:yz S P:z D:yz D:xy D:xz D:yz S D:z2 D:xz D:xy S S D:xy D:xz D:x2-y2 S P:y D:xz P:z D:x2-y2 S D:yz P:z P:x -2.920 -3.979 -9.877 -2.920 -2.920 -2.920 3.276 -3.979 -2.920 -2.920 -2.920 0.995 0.995 -2.920 -2.920 -2.920 -3.979 -9.877 -2.920 -0.233 -2.920 -3.979 3.276 -0.233 -9.877 0.80 1.00 1.33 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.80 1.00 1.33 0.80 0.00 0.80 1.00 0.00 0.00 1.33 30 32 13 28 34 35 30 28 30 30 30 28 32 33 33 34 29 6 28 28 33 33 28 30 20 Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O 0.142 0.00 158 A 11.42 6.85 6.62 4.39 4.28 3.80 3.06 3.01 2.49 2.47 2.17 1.92 1.87 1.86 1.75 1.73 1.67 1.63 1.44 1.13 1.11 1.11 1.09 1.07 1.00 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 3 2 2 1 1 1 2 D:x2-y2 D:xy D:x2-y2 D:xy P:x D:x2-y2 D:yz S D:yz D:x2-y2 P:y D:xy D:xy D:x2-y2 D:x2-y2 D:xz P:x P:z S D:x2-y2 D:x2-y2 D:xy D:z2 D:xz D:xy -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -3.979 -2.920 -2.920 -9.877 -2.920 3.276 3.276 -2.920 -2.920 -9.877 -9.877 0.995 3.276 3.276 -2.920 -2.920 -2.920 3.276 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.00 0.80 0.80 1.33 0.80 0.00 0.00 0.80 0.80 1.33 1.33 0.00 0.00 0.00 0.80 0.80 0.80 0.00 34 34 30 33 20 33 30 33 28 31 17 30 34 34 35 33 13 13 33 33 30 31 30 31 33 Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb 0.174 0.00 159 A 7.09 6.00 5.33 4.40 4.11 3.77 3.73 3.37 3.33 3.16 2.12 2.08 2.01 1.92 1.78 1.58 1.57 1.56 1.54 1.44 1.39 1.37 1.37 1.32 1.12 1.07 1.05 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 3 1 1 2 1 1 1 2 1 1 1 2 D:x2-y2 D:xy S D:x2-y2 S P:x D:x2-y2 D:x2-y2 D:xy D:xy D:x2-y2 D:yz D:xy P:y D:xy S D:xz D:xz D:x2-y2 P:y P:x D:xz D:xy P:y D:yz D:yz D:x2-y2 -2.920 -2.920 -3.979 -2.920 0.995 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 0.995 -2.920 -2.920 3.276 -9.877 -9.877 -2.920 3.276 -9.877 -2.920 -2.920 3.276 0.80 0.80 1.00 0.80 0.00 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.00 0.80 0.80 0.00 1.33 1.33 0.80 0.00 1.33 0.80 0.80 0.00 30 30 35 35 35 13 34 31 35 33 33 36 31 3 34 34 34 33 30 21 20 28 30 17 28 31 35 Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb 0.211 0.00 160 A 6.71 6.09 5.18 4.18 3.99 3.83 3.73 3.65 3.62 3.17 3.10 2.40 2.29 1.91 1.73 1.71 1.66 1.64 1.49 1.46 1.44 1.43 1.42 1.38 1.33 1.25 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 D:yz D:xz D:xz D:xz D:yz D:yz D:yz D:z2 P:y D:yz P:z P:z D:x2-y2 P:z D:z2 D:xz D:xz D:xz D:z2 P:y S D:z2 D:yz D:x2-y2 D:xz P:z D:yz S -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -2.920 3.276 -2.920 -2.920 -2.920 -9.877 -3.979 -2.920 3.276 -2.920 -2.920 -9.877 3.276 -3.979 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.80 0.80 0.80 1.33 1.00 0.80 0.00 0.80 0.80 1.33 0.00 1.00 36 31 34 35 34 30 28 36 27 31 20 21 36 13 28 31 28 30 34 6 32 30 36 34 36 3 28 36 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb 0.240 0.00 161 A 19.16 13.95 11.75 11.67 9.97 9.87 9.83 8.95 -8.41 -5.64 5.14 4.96 3.94 3.73 -2.06 -2.01 1.95 -1.06 3 3 3 3 3 2 3 3 2 2 3 2 2 3 2 2 2 2 S S S S S S S S S S S S S S S S S S 0.995 0.995 0.995 0.995 0.995 -3.979 0.995 0.995 -3.979 -3.979 0.995 -3.979 -3.979 0.995 2.836 2.836 -3.979 -3.979 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 34 36 31 35 30 34 33 28 29 32 32 31 35 29 38 37 36 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb 0.266 0.00 162 A 12.31 8.11 6.68 5.54 5.42 3.88 3.38 3.07 3.01 2.89 2.83 2.33 2.24 1.96 1.94 1.86 1.78 1.72 1.55 1.49 1.44 1.31 1.20 1.12 1.06 1 1 1 2 3 1 1 1 1 3 2 2 1 1 1 2 2 3 1 1 1 1 1 2 1 D:yz D:xz D:xz S S P:y D:yz D:z2 P:z S D:yz D:xz D:xz P:z D:yz D:xz S S P:z D:xy D:yz D:xy D:xy S D:z2 -2.920 -2.920 -2.920 -3.979 0.995 -9.877 -2.920 -2.920 -9.877 0.995 3.276 3.276 -2.920 -9.877 -2.920 3.276 -3.979 0.995 -9.877 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 0.80 0.80 0.80 1.00 0.00 1.33 0.80 0.80 1.33 0.00 0.00 0.00 0.80 1.33 0.80 0.00 1.00 0.00 1.33 0.80 0.80 0.80 0.80 1.00 0.80 36 31 35 28 28 27 34 36 21 35 36 31 28 3 31 35 35 30 20 36 33 31 34 30 34 Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb 0.355 0.00 163 A 21.18 15.26 7.27 4.58 4.37 -4.33 4.02 3.48 3.37 2.75 -2.69 2.68 2.31 2.23 1.95 -1.72 1.62 1.51 1.51 -1.46 1.43 1.32 1.28 1.26 -1.22 1.04 1.03 1.01 2 3 2 1 3 2 1 3 1 1 2 1 2 1 1 2 1 3 2 2 1 1 2 2 2 1 1 1 S S S D:x2-y2 S P:y D:x2-y2 S D:xy D:xy P:y D:xz S D:yz D:yz P:y P:y S D:x2-y2 P:y D:xz P:y D:x2-y2 D:xy P:y D:xy D:xz P:y -3.979 0.995 -3.979 -2.920 0.995 -0.233 -2.920 0.995 -2.920 -2.920 -0.233 -2.920 -3.979 -2.920 -2.920 -0.233 -9.877 0.995 3.276 -0.233 -2.920 -9.877 3.276 3.276 -0.233 -2.920 -2.920 -9.877 1.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 1.00 0.80 0.80 0.00 1.33 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.80 0.80 1.33 30 30 29 31 34 30 35 29 35 31 28 35 28 30 28 29 3 28 31 35 31 21 35 35 31 29 33 23 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb O 0.414 0.00 164 A 12.49 9.18 8.86 7.66 4.37 3.94 3.57 3.46 3.15 2.80 2.76 -2.50 2.45 -2.08 2.04 2.02 1.97 1.94 -1.90 1.83 1.78 1.76 -1.71 1.59 1.56 1.53 -1.51 1.44 -1.39 1.28 1.18 1.06 1.06 1 2 2 3 1 1 3 1 1 2 3 2 2 2 1 1 2 2 2 2 1 1 2 1 1 1 2 1 2 2 1 1 1 D:xz S S S D:yz P:z S D:yz D:xz D:xz S S S P:y D:z2 D:xz S S P:y D:yz D:xy D:xy P:z D:z2 D:xy D:z2 S P:z P:z D:yz P:y D:x2-y2 D:yz -2.920 -3.979 -3.979 0.995 -2.920 -9.877 0.995 -2.920 -2.920 3.276 0.995 -3.979 -3.979 -0.233 -2.920 -2.920 -3.979 -3.979 -0.233 3.276 -2.920 -2.920 -0.233 -2.920 -2.920 -2.920 -3.979 -9.877 -0.233 3.276 -9.877 -2.920 -2.920 0.80 1.00 1.00 0.00 0.80 1.33 0.00 0.80 0.80 0.00 0.00 1.00 1.00 0.00 0.80 0.80 1.00 1.00 0.00 0.00 0.80 0.80 0.00 0.80 0.80 0.80 1.00 1.33 0.00 0.00 1.33 0.80 0.80 33 29 36 36 36 17 29 34 35 33 31 28 32 36 33 36 31 34 34 34 35 33 36 36 36 34 30 20 34 36 27 33 33 Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb 0.527 0.00 165 A 7.85 7.45 5.89 5.27 5.12 5.08 4.64 4.46 4.05 3.99 3.72 3.43 3.06 -2.72 2.50 2.41 2.22 2.20 2.16 -1.87 1.73 -1.71 1.46 1.36 1.34 1.29 1.24 1.20 -1.17 -1.16 -1.10 1.08 1.05 1.04 2 2 1 1 3 3 1 2 1 1 2 3 3 2 1 2 1 1 1 2 1 2 3 2 1 2 1 1 2 2 3 1 2 1 S S D:x2-y2 D:xy S S D:xz S D:xz D:yz S S S P:x P:x S D:yz D:xy D:xz S P:x S S D:yz D:x2-y2 D:xz P:y D:x2-y2 P:x S S P:z D:xz D:z2 -3.979 -3.979 -2.920 -2.920 0.995 0.995 -2.920 -3.979 -2.920 -2.920 -3.979 0.995 0.995 -0.233 -9.877 -3.979 -2.920 -2.920 -2.920 -3.979 -9.877 -3.979 0.995 3.276 -2.920 3.276 -9.877 -2.920 -0.233 2.836 0.995 -9.877 3.276 -2.920 1.00 1.00 0.80 0.80 0.00 0.00 0.80 1.00 0.80 0.80 1.00 0.00 0.00 0.00 1.33 1.00 0.80 0.80 0.80 1.00 1.33 1.00 0.00 0.00 0.80 0.00 1.33 0.80 0.00 0.00 0.00 1.33 0.00 0.80 33 32 34 33 33 35 36 34 33 28 35 32 34 33 18 29 34 34 30 30 20 28 29 28 33 33 6 36 32 38 30 17 36 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb H Nb O Nb Nb 0.595 0.00 166 A 17.79 15.87 12.34 11.19 5.45 -4.61 4.05 3.45 -3.09 -3.07 -2.75 2.62 -2.29 2.07 2.03 1.72 1.62 -1.59 1.52 -1.50 -1.31 1.25 1.25 1.21 1.12 1.08 -1.08 1.02 1.02 2 2 3 3 1 2 1 1 2 3 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 1 S S S S D:x2-y2 P:x D:xy D:xz P:x S P:x D:xz P:x D:xy D:xz D:yz D:x2-y2 P:x D:xy P:x P:y D:xy D:xz P:y D:xy D:xy S D:x2-y2 D:x2-y2 -3.979 -3.979 0.995 0.995 -2.920 -0.233 -2.920 -2.920 -0.233 0.995 -0.233 3.276 -0.233 -2.920 -2.920 -2.920 -2.920 -0.233 3.276 -0.233 -0.233 -2.920 -2.920 -9.877 -2.920 -2.920 -3.979 3.276 -2.920 1.00 1.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.80 0.80 1.00 0.00 0.80 35 31 31 35 31 35 36 28 28 33 31 28 30 31 31 30 34 32 31 29 31 35 33 21 34 33 33 35 28 Nb 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 Nb 0.634 0.00 167 A 9.71 8.71 3.93 3.80 3.61 3.56 2.91 2.75 2.33 2.29 2.21 2.20 -2.14 2.14 2.13 1.99 1.96 1.94 1.85 1.64 1.59 1.50 -1.47 -1.44 1.44 -1.39 1.37 -1.31 1.30 1.28 -1.17 1.15 1.10 1.10 1.09 1.08 1.02 -1.01 1.01 2 1 1 3 1 1 1 1 2 3 2 3 2 1 1 2 1 1 2 1 2 2 2 2 1 2 1 2 1 1 3 1 2 2 1 2 1 2 1 S D:xy D:x2-y2 S D:xy D:xz D:x2-y2 P:y S S S S P:y D:xz D:xz D:x2-y2 D:xz D:yz S D:yz D:xz D:xy D:yz P:z D:yz P:y D:yz D:yz D:z2 D:x2-y2 S D:yz D:yz D:xy P:y D:yz P:x P:x D:z2 -3.979 -2.920 -2.920 0.995 -2.920 -2.920 -2.920 -9.877 -3.979 0.995 -3.979 0.995 -0.233 -2.920 -2.920 3.276 -2.920 -2.920 -3.979 -2.920 3.276 3.276 3.276 -0.233 -2.920 -0.233 -2.920 3.276 -2.920 -2.920 0.995 -2.920 3.276 3.276 -9.877 3.276 -9.877 -0.233 -2.920 1.00 0.80 0.80 0.00 0.80 0.80 0.80 1.33 1.00 0.00 1.00 0.00 0.00 0.80 0.80 0.00 0.80 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.00 1.33 0.00 1.33 0.00 0.80 36 33 33 36 36 34 34 17 34 29 29 33 36 31 33 34 29 30 33 35 34 36 29 34 34 34 28 32 36 28 31 36 28 29 11 36 19 33 28 Nb Nb Nb Nb Nb Nb Nb O 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 Nb O Nb Nb 0.662 0.00 168 A 21.48 16.37 6.21 4.50 4.10 3.58 3.57 3.33 2.69 2.68 -2.46 2.22 -2.17 2.13 2.12 2.04 1.79 1.65 1.61 1.55 1.49 1.34 1.31 1.31 -1.29 1.22 -1.22 1.19 2 3 1 1 1 1 1 3 1 1 2 3 2 2 1 2 2 3 2 2 1 1 2 1 2 1 2 1 S S D:x2-y2 D:xy D:xy D:xz D:yz S D:x2-y2 P:y P:z S P:z S D:z2 D:yz S S D:x2-y2 D:yz P:y P:y D:xy D:xz P:y D:xy P:z P:z -3.979 0.995 -2.920 -2.920 -2.920 -2.920 -2.920 0.995 -2.920 -9.877 -0.233 0.995 -0.233 -3.979 -2.920 3.276 -3.979 0.995 3.276 3.276 -9.877 -9.877 3.276 -2.920 -0.233 -2.920 -0.233 -9.877 1.00 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 0.80 0.00 0.80 0.00 1.33 28 28 35 35 31 33 28 34 31 3 28 36 30 32 28 28 34 32 35 30 21 6 35 36 28 33 32 17 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb O 0.697 0.00 169 A 5.36 5.10 5.00 4.79 4.16 3.95 3.21 3.06 3.04 3.02 2.62 2.24 1.96 1.76 1.69 1.69 -1.63 1.56 1.48 1.35 1.33 1.28 1.28 1.25 1.25 1.16 1.10 1.07 1.07 1.07 1.03 1 3 3 1 1 3 1 2 1 1 3 1 2 1 1 1 2 2 2 1 3 1 1 1 1 1 1 1 3 3 2 D:yz S S D:yz D:xz S D:xz S D:yz D:xy S P:y S P:z D:z2 D:yz S P:y D:yz D:x2-y2 S D:z2 D:yz P:z D:z2 P:y P:z D:z2 S S D:yz -2.920 0.995 0.995 -2.920 -2.920 0.995 -2.920 -3.979 -2.920 -2.920 0.995 -9.877 -3.979 -9.877 -2.920 -2.920 -3.979 -0.233 3.276 -2.920 0.995 -2.920 -2.920 -9.877 -2.920 -9.877 -9.877 -2.920 0.995 0.995 3.276 0.80 0.00 0.00 0.80 0.80 0.00 0.80 1.00 0.80 0.80 0.00 1.33 1.00 1.33 0.80 0.80 1.00 0.00 0.00 0.80 0.00 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.00 0.00 0.00 36 34 36 28 28 28 34 34 30 34 30 5 28 20 30 34 33 32 30 30 33 34 33 13 33 27 19 29 31 35 34 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb Nb Nb 0.759 0.00 170 A 9.68 8.34 6.20 6.07 5.57 3.79 3.71 3.01 2.97 2.94 2.92 2.92 2.55 2.28 2.27 2.07 1.89 -1.66 1.59 1.51 -1.43 1.41 1.30 1.27 1.19 1.16 -1.11 1.01 2 2 1 3 3 1 1 3 3 1 1 1 2 3 1 2 2 2 1 1 2 1 2 3 1 1 2 1 S S D:xy S S D:xz D:yz S S D:x2-y2 D:xz D:z2 S S D:xz S S P:y D:xy D:xy P:z D:x2-y2 S S P:z P:y P:z P:x -3.979 -3.979 -2.920 0.995 0.995 -2.920 -2.920 0.995 0.995 -2.920 -2.920 -2.920 -3.979 0.995 -2.920 -3.979 -3.979 -0.233 -2.920 -2.920 -0.233 -2.920 -3.979 0.995 -9.877 -9.877 -0.233 -9.877 1.00 1.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.80 1.00 0.00 0.80 1.00 1.00 0.00 0.80 0.80 0.00 0.80 1.00 0.00 1.33 1.33 0.00 1.33 33 34 36 33 34 30 34 36 32 28 35 34 36 28 31 28 32 34 30 28 33 36 29 29 20 11 29 5 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 Nb O 0.780 0.00 171 A 8.32 8.15 7.16 6.57 4.39 4.23 3.96 3.11 2.92 2.75 2.71 2.46 2.43 -2.15 2.09 2.05 2.03 2.03 1.94 1.91 1.83 1.70 1.64 1.55 -1.55 1.46 1.24 1.20 1.17 1.10 1.09 -1.08 1.01 1 2 3 2 1 3 2 2 3 2 1 1 1 3 2 3 1 1 1 2 3 3 1 1 2 1 1 1 3 2 2 2 1 D:xz S S S D:xy S S S S S D:x2-y2 D:yz P:x S D:xz S D:xy D:xy P:x D:xz S S D:xz D:xz P:x D:yz P:x P:y S P:x D:yz S P:y -2.920 -3.979 0.995 -3.979 -2.920 0.995 -3.979 -3.979 0.995 -3.979 -2.920 -2.920 -9.877 0.995 3.276 0.995 -2.920 -2.920 -9.877 3.276 0.995 0.995 -2.920 -2.920 -0.233 -2.920 -9.877 -9.877 0.995 -0.233 3.276 -3.979 -9.877 0.80 1.00 0.00 1.00 0.80 0.00 1.00 1.00 0.00 1.00 0.80 0.80 1.33 0.00 0.00 0.00 0.80 0.80 1.33 0.00 0.00 0.00 0.80 0.80 0.00 0.80 1.33 1.33 0.00 0.00 0.00 1.00 1.33 28 33 36 36 36 33 28 34 30 30 34 31 6 29 28 34 28 33 4 35 28 32 31 35 36 34 8 8 35 32 31 29 11 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O 0.825 0.00 172 A 10.23 9.05 8.42 8.19 7.93 7.40 3.89 3.07 2.79 2.76 2.50 2.26 -2.24 2.00 1.92 -1.83 1.69 1.43 -1.35 1.33 -1.32 1.31 1.28 1.26 1.09 1.07 1.05 -1.04 1.01 1.00 2 2 3 3 2 3 1 1 2 1 1 1 2 3 1 2 1 1 2 1 2 1 1 1 3 1 1 2 1 2 S S S S S S D:yz D:xz S D:xz D:x2-y2 D:yz P:y S D:xy P:x D:xy D:yz P:y D:xz S P:y D:xz D:z2 S D:x2-y2 P:x P:y D:yz S -3.979 -3.979 0.995 0.995 -3.979 0.995 -2.920 -2.920 -3.979 -2.920 -2.920 -2.920 -0.233 0.995 -2.920 -0.233 -2.920 -2.920 -0.233 -2.920 2.836 -9.877 -2.920 -2.920 0.995 -2.920 -9.877 -0.233 -2.920 -3.979 1.00 1.00 0.00 0.00 1.00 0.00 0.80 0.80 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 1.33 0.80 0.80 0.00 0.80 1.33 0.00 0.80 1.00 34 33 33 34 31 31 28 30 29 28 36 35 33 29 36 33 31 30 34 29 37 19 36 35 30 28 5 31 31 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H O Nb Nb Nb Nb O Nb Nb Nb 0.866 0.00 173 A 26.12 17.74 10.85 4.85 3.96 -3.73 3.65 3.39 3.30 3.25 3.23 2.57 -2.47 2.00 1.77 1.75 1.66 1.59 1.58 1.58 1.35 -1.18 1.15 1.12 1.08 -1.01 2 3 2 2 3 2 2 3 1 2 1 3 2 1 1 1 1 1 2 1 1 2 1 1 1 2 S S S S S P:y S S D:xy S D:x2-y2 S P:z D:xz D:xy D:z2 P:y P:x D:x2-y2 D:x2-y2 D:x2-y2 P:z D:z2 D:x2-y2 P:y D:x2-y2 -3.979 0.995 -3.979 -3.979 0.995 -0.233 -3.979 0.995 -2.920 -3.979 -2.920 0.995 -0.233 -2.920 -2.920 -2.920 -9.877 -9.877 3.276 -2.920 -2.920 -0.233 -2.920 -2.920 -9.877 3.276 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 1.00 0.80 0.00 0.00 0.80 0.80 0.80 1.33 1.33 0.00 0.80 0.80 0.00 0.80 0.80 1.33 0.00 30 30 28 34 28 30 33 36 35 36 35 33 28 35 30 35 3 12 30 30 28 31 31 31 23 29 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O Nb 0.891 0.00 174 A 31.21 19.01 5.79 5.64 4.41 3.44 3.12 2.40 -2.17 -2.12 1.98 -1.95 1.92 1.86 1.70 1.33 1.31 1.30 1.22 -1.21 1.18 1.18 -1.15 -1.11 1.03 1.00 2 3 2 2 2 1 1 1 2 3 2 2 3 1 2 1 1 1 1 3 1 3 3 2 1 1 S S S S S D:x2-y2 D:x2-y2 D:xz P:x S S P:y S D:yz S D:xy S D:x2-y2 D:xy S D:xz S S S D:xz D:xz -3.979 0.995 -3.979 -3.979 -3.979 -2.920 -2.920 -2.920 -0.233 0.995 2.836 -0.233 0.995 -2.920 -3.979 -2.920 -6.641 -2.920 -2.920 0.995 -2.920 0.995 0.995 2.836 -2.920 -2.920 1.00 0.00 1.00 1.00 1.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 1.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.80 35 35 31 30 28 36 30 36 35 31 37 35 30 34 34 28 37 32 29 32 30 34 29 38 32 34 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb 0.921 0.00 175 A 17.59 11.09 10.48 6.15 5.04 4.02 3.70 3.61 3.43 -3.10 2.90 2.72 2.63 2.56 2.38 2.10 1.99 -1.93 -1.68 1.40 -1.26 -1.17 1.12 -1.10 1.09 1.06 2 2 3 1 2 3 2 3 2 2 1 2 1 3 1 1 3 2 2 1 2 2 1 2 1 2 S S S D:xz S S S S S P:z D:xy S D:xz S D:yz D:xz S P:x P:z P:z D:z2 P:z D:xz D:z2 D:x2-y2 S -3.979 -3.979 0.995 -2.920 -3.979 0.995 -3.979 0.995 -3.979 -0.233 -2.920 -3.979 -2.920 0.995 -2.920 -2.920 0.995 -0.233 -0.233 -9.877 3.276 -0.233 -2.920 3.276 -2.920 -3.979 1.00 1.00 0.00 0.80 1.00 0.00 1.00 0.00 1.00 0.00 0.80 1.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.00 0.80 1.00 36 28 36 33 33 28 35 33 34 36 30 31 36 34 31 31 31 33 28 17 29 34 28 32 30 32 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb 0.996 0.00 176 A 10.19 7.01 5.30 4.56 4.13 3.86 3.35 3.04 2.84 2.40 2.18 -1.92 1.90 1.53 1.47 1.46 1.44 1.43 1.41 1.39 -1.38 1.31 1.30 1.27 1.27 1.22 1.21 1.17 1.13 1.10 1.06 1.02 1.00 2 1 2 1 1 3 2 1 3 2 1 2 1 1 1 1 1 1 1 1 3 1 1 1 2 1 1 1 2 2 2 2 1 S D:xz S D:yz D:x2-y2 S D:xz D:yz S S D:xz P:x D:xy P:x D:x2-y2 P:y D:yz D:z2 D:z2 D:xy S D:x2-y2 D:yz D:z2 D:z2 P:y D:xz D:z2 D:xy D:x2-y2 P:y D:x2-y2 P:y -3.979 -2.920 -3.979 -2.920 -2.920 0.995 3.276 -2.920 0.995 -3.979 -2.920 -0.233 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 0.995 -2.920 -2.920 -2.920 3.276 -9.877 -2.920 -2.920 3.276 3.276 -0.233 3.276 -9.877 1.00 0.80 1.00 0.80 0.80 0.00 0.00 0.80 0.00 1.00 0.80 0.00 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 1.33 0.80 0.80 0.00 0.00 0.00 0.00 1.33 31 36 30 34 31 31 36 33 30 28 28 30 34 27 36 24 30 36 28 31 33 30 36 33 33 19 33 29 30 34 34 30 20 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O 1.149 0.00 177 A 5.28 4.67 4.21 3.81 3.51 3.14 2.77 2.63 2.45 2.12 1.70 1.64 1.63 1.60 1.58 1.54 1.53 1.44 1.44 1.33 1.33 1.30 1.29 1.28 1.24 1.23 1.23 1.19 1.17 1.16 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 D:x2-y2 D:xy D:z2 D:xy D:xy D:xz P:x D:z2 D:z2 D:yz D:xy D:z2 D:xz D:x2-y2 P:z D:xy P:x P:x D:xy P:x D:yz D:yz D:yz D:xy D:xy D:x2-y2 D:xz D:x2-y2 P:y P:x P:z -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -0.233 -2.920 -9.877 -9.877 3.276 -0.233 -2.920 -2.920 -2.920 3.276 -2.920 3.276 3.276 3.276 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 1.33 0.00 0.00 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.00 1.33 1.33 1.33 30 36 28 35 33 33 12 34 31 35 30 32 30 31 28 31 13 26 30 29 31 29 33 35 28 30 33 31 24 18 10 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O 1.225 0.00 178 A 9.09 8.23 5.28 4.78 4.61 4.49 4.12 4.02 2.07 1.97 1.91 1.86 1.85 1.75 1.70 1.68 1.64 1.53 1.52 1.46 1.29 1.22 1.22 1.20 -1.20 1.18 1.15 1.15 -1.12 1.08 1.07 1.07 1.03 1 2 3 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 3 D:xz S S D:z2 D:xy D:x2-y2 S D:xz D:yz P:x D:yz D:z2 D:x2-y2 D:yz D:xy S P:y D:z2 D:xz D:x2-y2 D:xz P:z P:x P:y P:y P:z D:xz P:z S P:y S D:yz S -2.920 -3.979 0.995 -2.920 -2.920 -2.920 -3.979 3.276 -2.920 -9.877 -2.920 -2.920 -2.920 3.276 -2.920 -3.979 -9.877 -2.920 -2.920 -2.920 3.276 -9.877 -9.877 -9.877 -0.233 -9.877 -2.920 -0.233 -3.979 -9.877 -26.243 -2.920 0.995 0.80 1.00 0.00 0.80 0.80 0.80 1.00 0.00 0.80 1.33 0.80 0.80 0.80 0.00 0.80 1.00 1.33 0.80 0.80 0.80 0.00 1.33 1.33 1.33 0.00 1.33 0.80 0.00 1.00 1.33 2.00 0.80 0.00 36 31 31 28 30 31 32 36 30 27 34 36 29 36 29 33 13 32 28 35 33 6 11 24 36 11 34 28 36 21 22 32 33 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O Nb O Nb Nb Nb O O Nb Nb 1.402 0.00 179 A 56.78 24.23 7.16 -4.97 4.08 -3.84 -3.65 3.58 3.53 -3.50 3.30 3.05 -2.52 2.46 -2.33 2.14 -2.11 1.83 1.63 -1.62 1.56 1.48 1.23 -1.18 1.15 -1.13 -1.10 1.07 1.02 -1.00 2 3 2 3 2 2 2 1 2 2 2 1 3 1 3 1 3 2 2 2 4 3 2 2 1 2 2 1 1 2 S S S S S D:yz P:y D:z2 S P:z S D:z2 S D:yz S D:xy S S S P:x S S P:z D:x2-y2 D:yz P:y D:xy D:yz D:xz D:yz -3.979 0.995 -3.979 0.995 -3.979 3.276 -0.233 -2.920 -3.979 -0.233 -3.979 -2.920 0.995 -2.920 0.995 -2.920 0.995 -3.979 -3.979 -0.233 10.602 0.995 -0.233 3.276 -2.920 -0.233 3.276 -2.920 -2.920 3.276 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.80 1.00 0.00 1.00 0.80 0.00 0.80 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 32 32 29 30 34 32 36 35 30 30 36 31 29 36 34 28 28 33 28 33 32 33 28 36 30 30 32 33 31 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 Nb Nb Nb Nb 1.412 0.00 180 A 52.22 36.37 9.80 -6.87 6.22 -5.90 4.93 4.14 -4.12 3.21 -3.11 -2.66 -2.59 -2.00 1.66 1.64 -1.57 1.53 1.32 -1.30 1.24 -1.16 1.14 1.13 -1.13 1.13 -1.11 1.09 1.07 1.06 1.03 1.01 2 3 3 2 2 2 1 1 2 2 2 3 3 2 1 1 2 1 1 2 1 3 1 1 3 1 2 3 2 1 2 1 S S S P:y S P:y D:yz D:yz D:yz S P:z S S P:y D:z2 P:z P:y D:z2 P:z D:x2-y2 P:y S P:y D:xz S P:y P:z S S D:yz D:yz D:yz -3.979 0.995 0.995 -0.233 -3.979 -0.233 -2.920 -2.920 3.276 -3.979 -0.233 0.995 0.995 -0.233 -2.920 -9.877 -0.233 -2.920 -9.877 3.276 -9.877 0.995 -9.877 -2.920 0.995 -9.877 10.312 0.995 -3.979 -2.920 3.276 -2.920 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.80 1.33 0.00 1.33 0.00 1.33 0.80 0.00 1.33 0.00 0.00 1.00 0.80 0.00 0.80 29 29 32 28 32 34 34 28 29 34 34 31 35 36 36 16 31 28 20 29 5 28 6 34 34 19 16 33 31 36 28 35 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb O Nb Nb O O Nb Nb Nb Nb Nb 1.466 0.00 181 A 18.83 15.08 11.56 8.74 7.19 5.57 5.22 4.45 -3.40 -2.82 2.67 2.50 2.35 -2.20 -2.15 2.08 1.52 1.48 1.45 1.41 1.29 1.29 1.27 1.27 1.25 1.22 1.20 1.11 -1.08 1.06 2 2 3 3 1 1 1 2 2 2 2 1 1 2 2 3 1 2 1 1 1 1 2 1 1 2 1 1 3 1 S S S S D:xz D:xy D:xz S P:x P:x S P:x P:x P:x P:y S D:xy S D:xy D:yz D:x2-y2 D:xz D:xz P:y D:xy D:z2 P:z P:z S P:x -3.979 -3.979 0.995 0.995 -2.920 -2.920 -2.920 -3.979 -0.233 -0.233 -3.979 -9.877 -9.877 -0.233 -0.233 0.995 -2.920 -3.979 -2.920 -2.920 -2.920 -2.920 3.276 -9.877 -2.920 3.276 -9.877 -9.877 0.995 -9.877 1.00 1.00 0.00 0.00 0.80 0.80 0.80 1.00 0.00 0.00 1.00 1.33 1.33 0.00 0.00 0.00 0.80 1.00 0.80 0.80 0.80 0.80 0.00 1.33 0.80 0.00 1.33 1.33 0.00 1.33 33 31 33 31 36 36 33 29 33 34 36 26 27 28 31 29 31 28 33 36 30 28 36 11 30 33 26 17 28 11 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb O 1.543 0.00 182 A 5.57 4.55 4.49 4.42 4.31 4.23 4.13 3.91 3.85 3.73 3.57 3.53 3.49 3.04 2.89 -2.85 2.69 2.69 2.69 2.65 2.52 2.07 1.82 1.78 1.66 1.63 1.52 -1.47 1.47 1.45 -1.42 1.40 -1.37 -1.37 1.29 1.27 1.23 1.13 1.12 1.06 -1.03 3 2 3 2 3 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 3 2 2 1 1 2 2 2 2 2 1 1 1 1 1 2 S S S S S D:xy D:x2-y2 S D:xy D:x2-y2 D:xy D:xy D:z2 D:x2-y2 S P:y D:z2 D:x2-y2 P:x D:z2 D:z2 D:z2 D:z2 P:x D:x2-y2 S D:xz P:z D:xy P:y S S P:y P:y P:y P:x P:x D:xz D:xy D:yz D:yz 0.995 -3.979 0.995 -3.979 0.995 -2.920 -2.920 -3.979 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -3.979 -0.233 -2.920 -2.920 -0.233 -2.920 -2.920 -2.920 -2.920 -0.233 -2.920 0.995 3.276 -0.233 -2.920 -9.877 -3.979 -3.979 -0.233 -0.233 -0.233 -9.877 -9.877 -2.920 -2.920 -2.920 3.276 0.00 1.00 0.00 1.00 0.00 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.80 1.33 1.00 1.00 0.00 0.00 0.00 1.33 1.33 0.80 0.80 0.80 0.00 29 32 35 30 31 31 32 29 32 35 35 34 34 31 36 30 31 34 31 35 29 30 36 35 28 30 36 29 28 20 31 33 36 29 34 21 3 36 33 34 32 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 Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb Nb Nb 1.800 0.00 183 A 7.19 6.74 6.54 5.97 5.86 5.63 5.56 5.11 4.37 4.11 3.90 3.28 3.02 2.75 2.38 -2.36 -2.21 1.98 -1.95 1.72 1.59 1.56 1.49 1.48 1.34 1.16 1.12 1.07 -1.04 1.02 -1.02 1 3 1 1 3 1 3 1 1 1 1 3 1 1 1 2 2 1 2 1 1 2 2 1 2 1 1 1 2 1 2 D:z2 S D:xy D:x2-y2 S D:x2-y2 S D:z2 D:z2 D:xy D:yz S D:xy D:xy D:x2-y2 S S D:xz P:z D:x2-y2 D:yz D:yz S D:z2 P:y D:yz S D:yz S D:x2-y2 P:y -2.920 0.995 -2.920 -2.920 0.995 -2.920 0.995 -2.920 -2.920 -2.920 -2.920 0.995 -2.920 -2.920 -2.920 -3.979 -3.979 -2.920 -0.233 -2.920 -2.920 3.276 -3.979 -2.920 -0.233 -2.920 -6.641 -2.920 -3.979 -2.920 -0.233 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 1.00 1.00 0.80 0.00 0.80 0.80 0.00 1.00 0.80 0.00 0.80 1.00 0.80 1.00 0.80 0.00 28 28 30 29 32 30 29 35 31 29 35 30 31 35 35 28 30 31 32 31 28 36 29 32 30 31 37 32 32 32 28 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 Nb Nb 2.004 0.00 184 A 11.64 9.56 7.79 7.12 -5.69 4.97 4.94 4.53 4.31 -3.79 3.78 -3.51 3.42 3.42 3.13 2.98 -2.91 2.87 2.75 2.59 2.55 -2.50 2.18 -2.16 2.12 2.08 2.04 2.02 1.88 1.86 -1.81 1.78 1.75 1.70 1.66 -1.57 1.44 -1.40 1.40 1.21 1.21 1.20 1.15 -1.04 1.03 1 2 1 2 2 1 2 1 1 2 1 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 3 1 S S D:xy D:x2-y2 P:y D:x2-y2 S S D:z2 P:x D:xy P:x D:xy D:yz D:xy D:xy P:y D:yz D:x2-y2 D:z2 D:x2-y2 P:z D:x2-y2 S S D:xy D:x2-y2 D:x2-y2 P:x D:xy P:z D:xy D:xz D:xy D:xz P:x D:yz P:y P:y P:z P:x D:xy D:x2-y2 S D:xy -6.641 2.836 -2.920 3.276 -0.233 -2.920 2.836 -6.641 -2.920 -0.233 -2.920 -0.233 3.276 3.276 3.276 -2.920 -0.233 3.276 3.276 -2.920 3.276 -0.233 -2.920 -3.979 -3.979 3.276 -2.920 -2.920 -0.233 3.276 -0.233 3.276 3.276 -2.920 3.276 -0.233 -2.920 10.312 -0.233 -0.233 -0.233 -2.920 3.276 0.995 -2.920 1.00 0.00 0.80 0.00 0.00 0.80 0.00 1.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 1.00 1.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 37 37 34 35 35 28 38 38 30 36 35 34 36 30 35 28 28 28 33 34 28 35 34 33 35 34 30 36 33 31 30 32 31 36 35 35 30 23 33 29 31 32 30 29 33 H H Nb Nb Nb Nb H 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 Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb 2.109 0.00 185 A 10.72 9.95 4.22 4.02 3.99 3.44 3.35 3.15 -2.98 -2.64 2.54 2.50 2.34 2.28 1.96 -1.93 1.83 -1.77 1.75 1.69 1.63 1.63 1.63 1.61 1.51 1.43 1.43 1.42 1.32 1.28 1.17 1.16 1.13 1.10 1.10 -1.09 1.09 1.07 1.05 1 1 1 1 1 2 1 1 2 2 1 3 1 2 2 2 2 2 1 1 1 3 3 1 2 1 1 1 2 1 2 1 1 2 1 2 2 2 1 D:z2 D:z2 D:xy D:z2 D:yz S D:x2-y2 D:yz P:x S D:x2-y2 S D:yz S D:yz S P:y S D:yz D:x2-y2 P:y S S D:x2-y2 S D:z2 D:xy D:xy P:y S D:xy D:xz P:z D:xz D:xy P:x P:z S P:y -2.920 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 -2.920 -0.233 -3.979 -2.920 0.995 -2.920 -3.979 3.276 -3.979 -0.233 -3.979 -2.920 -2.920 -9.877 0.995 0.995 -2.920 2.836 -2.920 -2.920 -2.920 -0.233 -6.641 3.276 -2.920 -9.877 3.276 -2.920 -0.233 -0.233 2.836 -9.877 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.00 1.00 0.80 0.00 0.80 1.00 0.00 1.00 0.00 1.00 0.80 0.80 1.33 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.00 1.00 0.00 0.80 1.33 0.00 0.80 0.00 0.00 0.00 1.33 30 34 28 28 28 29 36 34 35 35 28 35 36 32 34 31 34 33 30 34 20 30 31 30 38 35 36 34 30 38 36 36 6 36 30 36 28 37 16 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb H Nb Nb Nb Nb H Nb Nb O Nb Nb Nb Nb H O 2.322 0.00 186 A 8.80 7.68 6.94 6.42 5.72 5.45 5.15 -4.56 4.21 4.05 3.76 3.48 3.40 2.89 2.75 -2.25 2.23 -2.19 2.16 2.10 1.83 1.61 1.57 1.56 1.54 1.54 1.54 1.50 1.49 1.48 -1.35 1.28 1.26 1.23 1.18 -1.18 1.16 1.13 -1.11 1.07 1.05 1.05 -1.05 1.05 1.01 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 1 2 1 2 1 2 2 2 1 2 1 1 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 D:xz S D:xz D:xz S S D:xz P:z D:xz S D:xz D:xz D:xz D:xz D:x2-y2 P:x D:xz P:x D:xz D:xy D:xz D:x2-y2 D:xz D:xy D:yz D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xz P:z D:xz D:x2-y2 D:xy D:yz P:z D:yz P:x P:x D:xy D:x2-y2 P:z P:y D:x2-y2 P:x 3.276 2.836 3.276 3.276 2.836 -6.641 3.276 -0.233 3.276 -6.641 3.276 3.276 3.276 3.276 3.276 -0.233 -2.920 -0.233 -2.920 3.276 -2.920 3.276 -2.920 3.276 3.276 3.276 -2.920 3.276 -2.920 -2.920 10.312 -2.920 3.276 -2.920 3.276 10.312 3.276 -0.233 10.312 3.276 3.276 -0.233 -0.233 3.276 -0.233 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 38 32 35 37 38 36 35 34 37 33 30 31 28 32 34 29 36 36 32 35 35 33 28 29 31 32 34 34 32 3 31 33 33 35 7 30 30 1 29 29 33 29 28 29 Nb H Nb Nb H H Nb Nb Nb H 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 Nb Nb Nb Nb Nb 2.407 0.00 187 A 7.20 6.94 -6.92 5.93 5.62 5.25 4.83 4.09 -4.02 3.62 3.54 3.48 3.25 3.18 3.10 3.01 2.74 -2.69 2.57 2.56 2.44 2.42 2.36 -2.31 2.29 2.24 2.23 2.18 -2.18 2.11 2.10 -1.89 1.88 1.71 1.63 1.55 1.55 1.49 1.45 -1.44 1.37 -1.36 -1.35 -1.29 1.25 1.18 1.17 1.16 1.16 1.13 1.11 1.09 1.06 1.06 1.02 1 1 2 2 1 2 2 2 2 1 2 1 2 2 2 2 1 2 1 1 2 1 1 2 2 2 2 2 2 1 2 2 1 2 1 1 2 2 1 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 D:yz D:z2 P:z D:xz D:x2-y2 D:yz D:xz D:xy P:x D:xy D:xy D:xy D:xy D:x2-y2 D:xz D:yz D:z2 P:y D:z2 D:yz D:yz D:z2 D:xy P:x D:x2-y2 D:x2-y2 S D:xy P:y S D:z2 P:x D:z2 D:z2 D:x2-y2 D:yz D:z2 D:xz D:x2-y2 P:z D:x2-y2 P:y P:y S D:x2-y2 D:yz D:z2 P:y D:xy D:xy D:xz D:x2-y2 D:xz D:yz D:yz -2.920 -2.920 -0.233 3.276 -2.920 3.276 3.276 3.276 -0.233 -2.920 3.276 -2.920 3.276 3.276 3.276 3.276 -2.920 -0.233 -2.920 -2.920 3.276 -2.920 -2.920 -0.233 3.276 3.276 2.836 3.276 -0.233 -6.641 3.276 -0.233 -2.920 3.276 -2.920 -2.920 3.276 3.276 -2.920 10.312 -2.920 -0.233 -0.233 -3.979 -2.920 3.276 3.276 -0.233 -2.920 -2.920 3.276 3.276 -2.920 3.276 3.276 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 33 33 31 31 33 28 36 29 34 30 34 32 32 31 30 31 30 28 28 36 36 29 33 30 34 35 37 30 31 37 28 36 36 33 31 31 30 34 34 21 32 35 34 36 28 33 29 32 29 28 29 33 31 29 32 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 H Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 2.445 0.00 188 A 13.27 11.15 -10.82 -10.81 7.60 5.40 5.08 4.70 4.38 4.16 4.09 -3.98 -3.56 3.42 3.30 3.09 2.99 2.81 2.73 2.71 -2.52 2.51 2.50 -2.36 2.36 2.26 2.26 2.25 2.14 2.10 2.09 -1.94 1.88 1.83 1.81 1.78 1.73 -1.66 1.62 1.62 1.56 -1.56 1.55 1.52 1.48 1.41 1.39 1.38 1.32 -1.31 1.31 -1.27 1.23 1.20 1.19 -1.17 1.14 1.10 1.08 1.03 1.01 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 1 2 2 2 2 2 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 2 2 2 1 2 2 1 D:xz D:xz P:z P:z D:xz D:xz D:x2-y2 D:xz D:x2-y2 D:x2-y2 D:xz P:x P:y D:yz D:z2 D:z2 D:z2 D:xy D:xz D:x2-y2 P:z D:z2 D:z2 P:x D:xz D:x2-y2 D:x2-y2 D:xz D:z2 D:z2 D:x2-y2 P:z D:xz D:x2-y2 D:z2 D:x2-y2 D:xy P:z D:xz D:z2 D:z2 P:z D:z2 D:yz D:yz D:xy D:yz D:z2 D:x2-y2 P:z D:xy S D:yz D:x2-y2 P:x P:y D:z2 D:xy D:xy D:x2-y2 D:z2 3.276 3.276 -0.233 -0.233 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 -0.233 -0.233 3.276 -2.920 3.276 -2.920 3.276 3.276 3.276 -0.233 3.276 -2.920 -0.233 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 3.276 -0.233 -2.920 -2.920 3.276 -2.920 -2.920 10.312 -2.920 -2.920 3.276 10.312 -2.920 3.276 3.276 -2.920 3.276 3.276 -2.920 -0.233 3.276 -3.979 3.276 3.276 -0.233 -0.233 3.276 -2.920 3.276 3.276 -2.920 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 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 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 35 33 33 35 28 31 32 29 32 29 32 28 33 30 34 29 35 33 36 30 31 30 33 30 35 34 30 33 31 31 33 30 28 28 34 29 28 3 36 32 32 17 30 34 35 34 29 35 36 34 35 29 33 34 34 35 33 33 31 35 36 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 2.514 0.00 189 A 14.26 -9.07 8.53 7.82 6.98 5.31 -5.19 -4.59 4.45 4.01 3.63 3.42 3.00 2.81 -2.78 2.74 2.59 2.47 2.25 2.22 -2.21 2.17 -2.13 2.07 2.03 -2.02 1.91 1.86 1.85 1.81 1.72 1.61 1.55 1.47 -1.45 1.44 1.41 1.40 1.38 1.37 -1.34 1.27 1.24 1.21 1.19 1.17 -1.15 1.14 1.12 1.10 1.10 1.07 -1.06 1.03 2 2 1 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 1 2 2 1 2 1 2 2 2 2 D:xz P:x D:z2 D:x2-y2 D:z2 D:xy P:x P:x D:yz D:xy D:yz D:z2 D:x2-y2 D:x2-y2 P:x D:xy D:z2 D:xz P:z S P:y D:xz S D:z2 D:z2 P:z D:yz D:xz D:xz D:x2-y2 D:xz D:yz D:xy D:z2 P:x D:yz D:xy D:x2-y2 D:yz D:xy P:z D:yz D:xy P:z D:xy D:x2-y2 P:x D:z2 D:x2-y2 D:yz D:xz S P:z P:y 3.276 -0.233 -2.920 3.276 -2.920 3.276 -0.233 -0.233 -2.920 -2.920 3.276 3.276 -2.920 -2.920 -0.233 3.276 -2.920 3.276 -0.233 -6.641 -0.233 -2.920 -3.979 -2.920 -2.920 -0.233 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 10.312 -2.920 3.276 3.276 3.276 3.276 -0.233 3.276 -2.920 -0.233 -2.920 3.276 10.312 -2.920 3.276 -2.920 3.276 2.836 -0.233 -0.233 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.80 1.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 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 0.00 0.00 28 28 31 30 35 30 30 32 35 34 35 31 36 33 29 29 34 30 36 38 30 34 36 33 36 34 34 32 31 36 34 33 35 35 6 31 28 29 30 32 35 32 31 33 30 28 13 29 31 33 29 38 30 32 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb H Nb Nb 2.635 0.00 190 A 14.06 9.98 -9.37 -7.20 7.16 6.81 6.03 5.77 -5.54 4.88 4.73 4.56 4.32 4.23 3.96 3.59 3.04 2.87 -2.74 2.69 -2.65 2.58 2.58 2.58 2.54 2.54 -2.13 -2.09 2.08 2.06 2.05 1.97 1.79 1.63 1.60 1.60 1.52 1.48 1.48 1.42 1.32 -1.21 -1.20 -1.08 1.06 1.06 1.03 -1.01 -1.00 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 1 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 1 1 2 2 2 2 2 2 1 2 2 2 D:yz D:z2 P:z P:y D:z2 D:yz D:z2 D:yz P:y S D:xz D:yz D:z2 S D:yz D:z2 D:yz D:z2 P:z D:xy P:z D:z2 P:y D:yz P:x D:xz P:z P:y D:z2 P:z D:x2-y2 D:xz D:z2 D:yz P:z D:yz D:z2 D:yz D:z2 D:xz D:z2 P:z P:y P:y S D:z2 S P:y P:y 3.276 3.276 -0.233 -0.233 3.276 3.276 -2.920 3.276 -0.233 -6.641 3.276 3.276 3.276 2.836 -2.920 -2.920 3.276 3.276 -0.233 3.276 -0.233 -2.920 -0.233 3.276 -0.233 3.276 10.312 -0.233 3.276 -0.233 3.276 3.276 -2.920 -2.920 -0.233 -2.920 3.276 -2.920 -2.920 3.276 3.276 10.312 10.312 -0.233 2.836 -2.920 -3.979 10.312 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 34 36 34 28 28 30 36 28 36 38 35 31 32 38 34 32 36 29 30 35 35 28 29 33 29 30 20 35 33 32 29 34 35 30 28 33 34 31 29 33 35 13 6 34 37 31 36 19 27 Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb H Nb Nb O O 2.710 0.00 191 A 13.54 11.09 4.86 4.41 4.12 3.87 3.63 3.36 3.24 3.18 2.81 2.56 2.34 -2.30 2.27 2.24 -1.99 1.93 1.88 -1.87 -1.86 1.79 1.78 1.74 1.73 -1.60 1.59 -1.39 1.38 1.33 1.33 1.25 1.22 1.20 1.05 1.04 1 1 1 1 1 2 1 3 2 1 2 1 2 2 1 2 2 2 1 2 2 2 2 1 2 2 1 2 1 2 1 1 2 2 2 2 D:z2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 S S S D:x2-y2 D:yz S D:xz D:xz P:x D:xy D:xy P:x D:z2 S P:y S S D:xy D:x2-y2 P:y P:x P:x P:x P:x P:x P:x D:z2 D:xz D:xz D:yz D:xy -2.920 -2.920 -2.920 -2.920 -2.920 2.836 -6.641 0.995 3.276 -2.920 2.836 -2.920 3.276 -0.233 -2.920 3.276 -0.233 3.276 -6.641 -0.233 -3.979 -3.979 3.276 -2.920 -0.233 10.312 -9.877 -0.233 -9.877 -0.233 -9.877 -2.920 3.276 3.276 3.276 3.276 0.80 0.80 0.80 0.80 0.80 0.00 1.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.80 0.00 0.00 1.33 0.00 1.33 0.00 1.33 0.80 0.00 0.00 0.00 0.00 33 33 33 35 36 37 37 33 33 33 38 36 36 34 35 33 29 33 38 32 34 31 36 29 29 27 9 30 11 33 17 34 32 31 30 35 Nb Nb Nb Nb Nb H H Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb O O Nb O Nb O Nb Nb Nb Nb Nb 2.814 0.00 192 A 9.69 8.18 7.34 6.88 6.00 5.91 5.69 5.55 4.75 4.49 4.05 3.94 -3.70 3.69 3.52 -3.32 3.19 3.07 2.71 -2.70 2.33 2.28 2.26 2.20 2.20 -2.15 2.09 -1.83 1.79 1.77 -1.68 -1.66 -1.56 -1.55 1.41 1.38 1.34 1.26 -1.20 -1.15 1.13 1.12 1.10 -1.03 -1.02 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 1 1 1 2 2 2 2 1 2 2 2 D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:xy D:xy D:x2-y2 D:x2-y2 D:xz D:x2-y2 D:xz P:y D:xy D:xy P:x D:x2-y2 D:x2-y2 D:yz P:y D:xz D:xy P:y P:x D:yz P:y P:y S D:xy D:yz P:x S P:x S D:xy D:xz D:xz S P:x P:y P:x D:x2-y2 D:yz P:z P:y 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 -0.233 3.276 -2.920 -0.233 3.276 -2.920 3.276 10.312 3.276 3.276 -0.233 -0.233 -2.920 -0.233 -0.233 -3.979 -2.920 3.276 -0.233 -3.979 10.312 -3.979 -2.920 -2.920 -2.920 2.836 10.312 10.312 -0.233 -2.920 3.276 10.312 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 1.00 0.00 1.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 28 36 31 30 31 33 30 28 34 28 32 33 36 35 28 28 30 31 32 8 34 34 35 29 31 31 30 32 30 35 30 33 5 31 32 33 30 38 6 24 36 29 36 24 17 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb H O O Nb Nb Nb O O 2.951 0.00 193 A 14.41 12.14 -11.40 9.66 -7.94 -7.40 6.60 -5.92 4.99 4.93 4.84 4.47 4.29 4.11 -3.44 3.23 3.01 2.87 2.84 2.80 2.67 2.65 -2.65 2.54 2.37 2.31 2.28 2.22 2.20 2.13 2.03 1.95 -1.94 1.91 1.85 1.80 -1.74 1.72 1.71 1.63 1.60 1.58 1.58 -1.53 1.52 1.50 -1.44 -1.43 1.40 1.35 1.24 1.21 1.17 1.15 1.08 -1.06 1.02 2 2 2 1 2 2 2 2 1 1 2 1 2 2 2 2 2 1 2 1 2 1 2 2 2 1 2 1 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 1 2 1 2 2 2 D:yz D:yz S D:xy P:z P:z D:xy P:y D:x2-y2 D:x2-y2 D:xy D:xy D:yz D:x2-y2 P:y P:y D:x2-y2 D:xy D:xz D:xy D:x2-y2 D:z2 S S D:z2 D:x2-y2 P:x D:x2-y2 D:z2 S D:xz D:xy P:z D:x2-y2 S D:x2-y2 P:x D:yz D:xy D:xy D:x2-y2 D:x2-y2 P:z P:y D:xy D:xy P:z P:z D:xy P:x D:yz D:z2 D:x2-y2 P:y D:xz P:y D:xz 3.276 3.276 -3.979 -2.920 -0.233 -0.233 3.276 -0.233 -2.920 -2.920 3.276 -2.920 3.276 3.276 -0.233 -0.233 3.276 -2.920 3.276 -2.920 3.276 -2.920 -3.979 -3.979 3.276 -2.920 -0.233 -2.920 3.276 -3.979 3.276 3.276 -0.233 -2.920 -3.979 -2.920 -0.233 3.276 3.276 3.276 3.276 3.276 -0.233 -0.233 3.276 -2.920 10.312 10.312 -2.920 -0.233 -2.920 -2.920 3.276 -9.877 3.276 10.312 3.276 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 1.00 1.00 0.00 0.80 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 1.33 0.00 0.00 0.00 34 30 32 34 34 30 35 35 36 29 34 32 32 28 33 34 30 29 33 36 29 31 29 36 28 30 33 34 32 33 30 32 33 32 31 28 34 29 36 31 33 36 28 31 30 35 13 20 30 30 33 35 35 20 34 15 28 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 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 2.958 0.00 194 A 17.14 -14.10 14.08 -9.31 -8.08 7.83 6.57 6.38 5.98 5.54 5.45 5.08 -5.01 4.40 4.25 3.73 3.56 3.42 3.12 2.69 2.56 2.46 2.11 1.86 1.84 1.84 -1.83 1.75 1.56 1.49 1.32 1.27 -1.26 -1.24 1.17 1.16 1.12 1.10 -1.06 -1.03 2 2 2 2 2 2 2 1 1 1 2 1 2 1 2 1 1 2 2 2 2 2 1 1 1 2 2 1 1 1 1 2 2 2 1 2 2 1 2 2 D:yz P:y D:yz P:y P:z D:z2 D:xz D:z2 D:z2 D:z2 D:yz D:z2 P:z D:yz D:z2 D:yz D:yz P:y D:z2 D:x2-y2 D:xy D:yz D:z2 P:z P:z D:x2-y2 P:y D:yz D:xy D:xz D:z2 D:xy P:y P:y D:xy P:z D:yz D:yz P:z P:z 3.276 -0.233 3.276 -0.233 -0.233 3.276 3.276 -2.920 -2.920 -2.920 3.276 -2.920 -0.233 -2.920 3.276 -2.920 -2.920 -0.233 3.276 3.276 3.276 3.276 -2.920 -9.877 -9.877 3.276 10.312 -2.920 -2.920 -2.920 -2.920 3.276 -0.233 10.312 -2.920 -0.233 3.276 -2.920 -0.233 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 1.33 1.33 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 36 36 28 28 30 30 34 32 34 29 30 30 34 28 34 36 32 32 36 34 35 32 35 22 9 36 27 29 36 34 31 36 35 6 31 29 33 33 36 13 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 Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O 3.087 0.00 195 A 9.92 8.57 8.39 5.36 -5.30 4.98 4.85 3.87 3.76 3.67 3.47 3.43 3.20 3.09 3.06 2.87 -2.82 -2.70 2.54 2.45 2.39 -2.38 2.11 -2.02 1.95 1.78 1.72 1.72 1.71 1.64 1.64 1.58 1.55 1.51 1.49 -1.44 1.44 1.37 1.30 -1.23 1.21 1.20 1.20 -1.16 -1.10 -1.07 1.06 1.06 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 1 2 2 1 2 1 1 2 1 2 2 2 2 1 2 1 2 1 2 2 2 2 2 D:xy D:xy D:xy D:x2-y2 P:x D:x2-y2 D:yz D:x2-y2 D:xz D:xy D:x2-y2 D:xz D:x2-y2 S D:xz D:xy P:x P:y D:xy D:yz D:xy P:x D:z2 P:x D:x2-y2 D:yz D:z2 D:z2 D:x2-y2 D:xz D:xy D:z2 D:x2-y2 P:x D:x2-y2 P:x D:yz D:z2 D:z2 P:x D:z2 P:y D:z2 P:y P:z P:x D:yz D:z2 -2.920 3.276 3.276 -2.920 -0.233 3.276 3.276 -2.920 3.276 3.276 3.276 3.276 3.276 -3.979 3.276 3.276 -0.233 -0.233 -2.920 3.276 3.276 -0.233 -2.920 -0.233 -2.920 -2.920 3.276 3.276 -2.920 3.276 -2.920 -2.920 3.276 -9.877 3.276 10.312 3.276 3.276 -2.920 -0.233 -2.920 -0.233 -2.920 -0.233 10.312 10.312 3.276 3.276 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 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 0.80 0.00 0.80 0.80 0.00 1.33 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 31 36 34 35 30 35 29 31 34 31 30 28 34 35 29 32 28 30 35 33 30 34 31 29 32 29 34 28 33 30 34 30 36 22 33 19 28 35 35 32 32 33 29 35 18 22 35 33 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 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb 3.262 0.00 196 A 13.18 11.09 -8.03 6.13 5.48 5.45 5.07 4.74 3.86 3.37 3.20 -3.13 2.86 -2.76 2.61 2.56 2.51 2.40 2.32 -2.22 2.20 -2.07 2.07 2.06 1.96 1.91 1.83 -1.82 1.76 1.68 1.63 1.55 1.40 -1.32 1.31 -1.28 1.26 1.23 1.12 1.11 1.10 1.05 1.03 1.03 1.03 1.02 -1.02 1 2 2 2 1 2 1 2 2 1 1 2 2 2 2 1 1 1 2 2 2 2 2 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 2 2 1 2 1 2 D:z2 D:xz P:x D:x2-y2 D:x2-y2 D:xy D:xy D:xy D:x2-y2 D:x2-y2 D:xz P:x D:yz P:x D:z2 P:z D:xy D:xy D:xz P:z D:xy P:z D:x2-y2 P:z D:x2-y2 D:xz D:z2 P:x P:x D:x2-y2 D:yz D:xy P:z P:z D:xz P:y D:z2 D:x2-y2 D:xz S D:yz D:x2-y2 D:xz S D:x2-y2 D:xy P:x -2.920 3.276 -0.233 3.276 -2.920 3.276 -2.920 3.276 3.276 -2.920 -2.920 -0.233 3.276 -0.233 3.276 -9.877 -2.920 -2.920 3.276 10.312 3.276 -0.233 3.276 -0.233 -2.920 3.276 -2.920 10.312 -9.877 3.276 -2.920 3.276 -9.877 -0.233 -2.920 -0.233 -2.920 -2.920 -2.920 -3.979 -2.920 3.276 3.276 -6.641 3.276 -2.920 10.312 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 1.33 0.00 0.80 0.00 1.33 0.00 0.80 0.00 0.80 0.80 0.80 1.00 0.80 0.00 0.00 1.00 0.00 0.80 0.00 36 36 36 34 32 36 34 30 30 36 36 34 33 30 33 11 31 36 35 11 34 33 35 36 33 34 31 27 14 28 36 31 27 35 31 28 35 35 34 36 28 33 33 38 36 33 14 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb O 3.457 0.00 197 A 10.00 7.00 6.75 6.19 -5.99 5.96 5.83 5.82 4.81 4.78 4.39 4.36 4.21 3.87 3.75 -3.48 -3.19 2.84 2.72 2.55 2.34 2.23 2.18 2.00 1.93 -1.92 1.85 -1.54 1.54 1.43 1.39 -1.36 1.36 1.35 1.33 1.31 1.30 -1.30 -1.29 -1.15 1.15 -1.12 1.11 1.05 1.03 1.02 -1.02 -1.01 -1.01 -1.00 2 2 2 2 2 1 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 1 3 2 1 3 2 1 2 2 1 2 2 2 1 2 2 2 1 2 1 1 1 2 2 2 2 2 D:xz D:yz P:x D:xz S S D:xz D:z2 D:xz D:xy D:xy D:yz P:x D:x2-y2 D:x2-y2 P:y P:x P:x S D:yz D:x2-y2 D:xz D:z2 D:x2-y2 S P:z D:xy S D:xy D:xz D:x2-y2 P:z P:z D:z2 D:yz D:x2-y2 D:xz P:z P:z P:y D:xz P:z D:xy S D:z2 S P:x P:z D:xy P:x 3.276 3.276 -0.233 3.276 -3.979 -6.641 3.276 3.276 3.276 3.276 3.276 -2.920 -0.233 3.276 -2.920 -0.233 -0.233 -0.233 2.836 3.276 3.276 3.276 3.276 -2.920 0.995 -0.233 -2.920 0.995 3.276 -2.920 3.276 10.312 -9.877 3.276 3.276 3.276 -2.920 -0.233 10.312 10.312 -2.920 10.312 -2.920 -6.641 -2.920 -3.979 10.312 -0.233 3.276 -0.233 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 1.00 0.80 1.00 0.00 0.00 0.00 0.00 32 35 33 30 35 37 36 35 29 33 28 35 31 34 35 33 32 35 37 32 28 31 31 32 31 35 32 33 34 36 29 23 4 33 29 33 32 33 12 7 29 4 29 38 32 32 5 36 32 29 Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb O O Nb O Nb H Nb Nb O Nb Nb Nb 3.594 0.00 198 A 8.44 8.43 7.93 7.33 -7.19 5.82 5.71 -4.49 4.20 3.20 3.14 3.09 3.05 3.03 -2.85 2.75 2.69 2.67 2.49 2.42 2.29 1.88 1.75 1.74 1.70 1.66 1.63 1.60 1.59 -1.48 1.42 1.41 1.41 -1.41 -1.37 1.36 1.36 1.32 -1.32 1.26 1.24 1.23 1.22 1.21 1.16 1.12 1.08 1.03 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 1 2 1 2 1 1 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 2 1 D:xz P:x P:x D:xz S D:xy D:yz P:x D:x2-y2 D:yz D:xy D:xy S S S D:z2 D:x2-y2 P:y P:x D:x2-y2 D:xz D:z2 D:xy D:z2 D:xy S P:y P:x D:yz P:z D:xz P:z D:yz P:x P:y D:xy D:yz P:y S D:xz D:x2-y2 D:xy D:yz P:x D:yz S P:z P:y 3.276 -0.233 -0.233 3.276 -3.979 3.276 3.276 -0.233 3.276 3.276 -2.920 3.276 -3.979 -6.641 -3.979 -2.920 -2.920 -0.233 -9.877 3.276 -2.920 -2.920 3.276 3.276 -2.920 2.836 -0.233 -9.877 3.276 -0.233 3.276 -0.233 3.276 10.312 -0.233 3.276 3.276 -0.233 -3.979 3.276 3.276 -2.920 3.276 -9.877 -2.920 -3.979 -0.233 -9.877 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.00 1.00 0.80 0.80 0.00 1.33 0.00 0.80 0.80 0.00 0.00 0.80 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 1.00 0.00 0.00 0.80 0.00 1.33 0.80 1.00 0.00 1.33 28 35 31 34 31 28 33 28 36 35 31 36 32 37 35 35 31 35 21 30 28 31 31 31 35 37 31 3 31 34 32 36 32 6 36 30 36 32 33 30 35 29 28 22 33 34 29 22 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb H Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O 3.608 0.00 199 A 6.90 6.63 6.23 6.08 -6.00 5.81 -5.03 4.94 4.79 4.11 3.97 -3.71 3.69 3.59 3.39 3.27 3.21 2.97 2.81 2.51 2.42 2.40 2.24 -2.20 2.08 -2.01 1.95 1.94 1.89 -1.88 -1.79 1.75 1.74 1.72 1.53 1.47 1.43 1.42 1.30 1.28 1.27 1.25 1.22 1.13 1.10 1.09 1.08 1.05 1.02 -1.01 1.00 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 S D:xy S D:xy S D:x2-y2 P:y D:x2-y2 D:xy D:x2-y2 D:yz P:y D:x2-y2 D:z2 S D:z2 D:yz S P:y D:yz D:yz D:x2-y2 D:xz S D:z2 S D:xz P:z P:z P:x P:y D:z2 P:y D:x2-y2 P:x D:z2 D:yz D:z2 P:y D:z2 D:xz D:x2-y2 D:x2-y2 D:xz P:x P:z P:z P:z S P:y P:x -3.979 3.276 -3.979 3.276 -3.979 3.276 -0.233 3.276 3.276 3.276 3.276 -0.233 3.276 3.276 -3.979 -2.920 3.276 -3.979 -0.233 3.276 3.276 3.276 3.276 -3.979 3.276 -3.979 3.276 -0.233 -0.233 -0.233 -0.233 3.276 -0.233 -2.920 -0.233 -2.920 3.276 -2.920 -0.233 3.276 3.276 3.276 3.276 3.276 -9.877 -9.877 -0.233 -0.233 -3.979 10.312 -0.233 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 1.00 0.00 0.00 30 35 36 34 32 36 36 31 30 28 34 35 32 36 28 36 31 35 30 30 36 35 28 29 28 33 30 28 34 31 28 31 32 33 33 34 29 35 34 34 35 30 33 32 14 19 32 30 34 3 35 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb 3.673 0.00 200 A 10.49 -9.08 8.87 7.99 -6.70 6.65 5.16 5.10 4.34 3.63 3.62 3.59 3.02 3.00 2.99 -2.98 2.97 -2.89 2.80 2.76 2.72 2.62 2.36 -2.16 2.07 2.07 2.04 1.97 1.96 -1.90 1.86 -1.86 -1.85 1.80 1.71 1.67 1.67 1.65 1.61 1.53 1.52 1.51 1.29 -1.25 1.13 1.10 -1.06 1.00 1.00 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 1 1 2 2 3 1 2 2 1 2 1 2 2 1 2 1 2 3 2 1 1 2 1 2 2 1 3 1 1 D:xz S D:yz D:xz P:z D:yz D:x2-y2 D:x2-y2 D:xz P:z D:x2-y2 P:y D:xy D:x2-y2 P:z P:y D:z2 S D:yz S D:xz D:z2 D:x2-y2 P:z S D:yz D:z2 D:yz P:y P:z D:z2 P:z P:z D:xz D:z2 P:z D:xy S P:x D:yz D:z2 D:xy P:y P:z D:x2-y2 D:xy S D:xy P:y 3.276 -3.979 3.276 3.276 -0.233 3.276 3.276 3.276 3.276 -0.233 -2.920 -0.233 3.276 -2.920 -0.233 -0.233 3.276 -3.979 -2.920 -3.979 -2.920 -2.920 3.276 -0.233 0.995 -2.920 3.276 3.276 -9.877 -0.233 -2.920 -0.233 10.312 -2.920 3.276 -9.877 3.276 0.995 -0.233 -2.920 -2.920 3.276 -9.877 10.312 3.276 -2.920 0.995 -2.920 -9.877 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.80 1.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.80 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.00 0.80 0.80 0.00 1.33 0.00 0.00 0.80 0.00 0.80 1.33 31 32 31 35 31 28 30 28 33 32 34 29 28 29 28 28 33 29 33 30 31 36 31 33 29 36 35 29 18 35 28 29 21 35 36 26 36 32 29 30 32 32 13 17 34 30 28 34 14 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 Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O 3.715 0.00 201 A 12.07 9.85 9.27 -7.15 6.41 5.77 5.53 4.89 4.80 -4.32 4.20 -3.70 3.53 3.14 3.02 2.76 -2.61 2.56 2.41 2.34 -2.33 2.33 2.32 1.91 1.90 1.85 1.84 1.77 -1.73 1.70 1.69 -1.63 -1.55 1.50 -1.29 1.29 1.16 1.13 -1.13 1.13 1.09 1.06 1.06 1.04 -1.00 2 2 2 2 1 1 2 2 2 2 1 2 1 2 2 2 2 2 2 1 2 2 2 2 2 1 2 1 2 1 1 2 2 1 2 1 3 2 2 2 2 2 1 2 2 D:xy D:xz D:x2-y2 P:y D:xy D:x2-y2 D:xy D:xy D:z2 P:z D:xy P:x P:x D:x2-y2 D:z2 D:yz P:y P:y D:xy D:yz P:x D:x2-y2 P:x D:yz D:xz D:z2 D:x2-y2 P:x P:z D:xz D:xy P:y S D:x2-y2 S D:yz S P:z P:x D:z2 D:yz S S P:y P:x 3.276 3.276 3.276 -0.233 -2.920 -2.920 3.276 3.276 3.276 -0.233 -2.920 -0.233 -9.877 3.276 3.276 3.276 -0.233 -0.233 3.276 -2.920 -0.233 3.276 -0.233 3.276 3.276 -2.920 3.276 -9.877 10.312 -2.920 -2.920 10.312 -3.979 -2.920 -3.979 -2.920 0.995 -0.233 10.312 3.276 3.276 2.836 -6.641 -0.233 -0.233 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.80 0.80 0.00 1.00 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 33 33 32 33 32 33 34 35 33 33 30 29 14 34 32 34 35 32 30 33 34 33 32 33 36 35 31 7 17 33 31 17 32 30 35 34 29 29 7 28 36 37 37 29 30 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb H H Nb Nb 3.768 0.00 202 A 14.37 8.46 7.94 -7.51 -7.00 6.74 5.37 5.08 4.82 4.79 -4.39 3.74 3.37 3.26 3.07 -3.02 -2.84 -2.75 2.74 2.46 2.17 2.12 1.86 1.85 1.77 1.76 1.69 1.65 1.62 1.61 1.56 -1.55 -1.51 1.50 -1.45 1.44 -1.42 1.38 1.37 -1.34 1.33 1.26 -1.21 1.19 1.19 1.17 1.14 1.11 1.09 1.06 1.05 1.04 1.02 1.02 1.01 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 1 1 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 D:xz D:yz D:yz P:z P:x D:xz D:z2 D:xz P:z D:yz P:z P:z D:xz D:xz D:yz S P:z P:x D:xz D:z2 D:z2 D:xy D:xy D:xy P:y D:yz P:z D:xy P:z D:z2 P:z S P:z P:x P:y D:z2 P:z D:xy D:yz P:x D:x2-y2 D:z2 S P:z D:yz P:z D:xy D:xy P:z P:y D:z2 D:yz D:x2-y2 D:z2 P:z 3.276 3.276 3.276 -0.233 -0.233 3.276 3.276 3.276 -0.233 -2.920 -0.233 -0.233 3.276 3.276 -2.920 -3.979 -0.233 -0.233 -2.920 3.276 3.276 3.276 3.276 3.276 -0.233 -2.920 -9.877 -2.920 -0.233 3.276 -0.233 -3.979 10.312 -0.233 -0.233 -2.920 10.312 3.276 3.276 10.312 -2.920 3.276 -3.979 -9.877 3.276 -0.233 -2.920 -2.920 -9.877 -9.877 3.276 -2.920 -2.920 -2.920 -9.877 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.33 0.00 0.00 0.80 0.80 1.33 1.33 0.00 0.80 0.80 0.80 1.33 28 34 30 30 28 36 32 35 36 34 34 28 30 31 32 36 35 36 28 33 34 35 33 32 29 30 9 36 31 29 29 29 13 31 35 29 20 29 33 6 33 30 35 26 35 33 35 29 22 18 36 33 29 32 25 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 Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb O Nb Nb Nb Nb O O Nb Nb Nb Nb O 3.827 0.00 203 A 16.78 10.97 8.63 6.57 -5.11 5.08 4.16 -3.92 3.66 3.48 3.20 -3.08 3.06 3.02 2.78 -2.59 2.45 2.43 2.36 2.16 -2.10 2.01 1.98 1.95 1.92 -1.89 1.75 1.56 1.44 1.43 1.42 1.35 -1.31 1.26 1.24 1.18 -1.16 1.09 1.09 1.09 -1.08 1.03 1.01 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 1 2 1 2 1 2 2 2 1 2 2 1 2 2 1 1 1 2 1 2 1 2 2 1 D:xz D:yz D:xz D:z2 P:y D:z2 D:z2 P:z D:xy D:xz D:yz P:z D:z2 D:z2 P:z S P:y D:z2 D:yz P:z P:x D:xz D:xy D:xz D:x2-y2 P:y D:yz D:xy D:x2-y2 D:xz D:xz D:x2-y2 P:y D:yz D:x2-y2 D:xz P:x P:y P:y D:xy P:z D:x2-y2 P:y 3.276 3.276 3.276 -2.920 -0.233 3.276 3.276 -0.233 3.276 3.276 -2.920 -0.233 3.276 3.276 -0.233 -3.979 -0.233 -2.920 3.276 -9.877 -0.233 -2.920 3.276 -2.920 3.276 -0.233 3.276 -2.920 3.276 3.276 -2.920 3.276 10.312 -2.920 -2.920 -2.920 -0.233 -9.877 -0.233 -2.920 10.312 3.276 -9.877 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 1.33 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.00 1.33 0.00 0.80 0.00 0.00 1.33 33 28 35 28 28 28 36 35 35 36 30 33 31 30 31 29 30 31 36 8 36 33 32 35 36 36 29 30 29 32 36 32 6 31 35 28 32 24 29 29 8 34 13 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb O 3.847 0.00 204 A 14.24 10.28 -10.01 7.97 6.92 6.31 5.55 5.32 4.98 -4.87 4.66 4.11 3.86 -3.81 3.76 3.60 3.27 3.00 2.94 2.49 2.40 2.38 2.30 -2.23 2.17 -2.12 -2.08 1.88 1.87 1.87 1.83 -1.81 1.76 1.70 1.63 1.62 -1.58 -1.47 1.47 1.28 1.28 1.27 1.25 1.23 -1.22 1.20 1.09 1.08 1.08 1.07 -1.02 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 2 2 2 1 1 2 2 1 3 2 1 1 2 1 2 D:x2-y2 D:xy P:x D:xz D:yz D:x2-y2 D:x2-y2 D:xz D:xy P:y D:xz D:yz D:xy P:y D:x2-y2 D:xy D:xy D:x2-y2 D:yz D:yz D:xy D:xz S P:z D:x2-y2 P:x P:x D:yz D:x2-y2 D:yz D:xy S D:z2 D:x2-y2 D:z2 D:xz P:z P:y P:x D:xz D:z2 D:xz D:xz P:y S D:xz D:xz D:x2-y2 D:yz D:xz P:y 3.276 3.276 -0.233 3.276 3.276 3.276 -2.920 3.276 3.276 -0.233 3.276 3.276 3.276 -0.233 3.276 -2.920 -2.920 3.276 3.276 3.276 3.276 3.276 -3.979 -0.233 3.276 -0.233 10.312 3.276 3.276 3.276 3.276 -3.979 3.276 -2.920 -2.920 -2.920 -0.233 -0.233 -0.233 -2.920 -2.920 3.276 3.276 -9.877 0.995 3.276 -2.920 -2.920 3.276 -2.920 -0.233 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 1.33 0.00 0.00 0.80 0.80 0.00 0.80 0.00 35 30 30 34 31 30 30 30 31 31 33 33 28 35 29 29 35 36 35 28 35 36 28 31 34 35 13 32 31 30 34 31 29 31 30 30 33 30 29 31 31 29 28 10 29 32 34 32 29 33 33 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb 3.884 0.00 205 A 8.64 5.88 4.91 -4.53 4.35 3.80 3.58 3.21 3.10 -3.01 2.85 2.81 2.79 2.75 2.49 2.45 2.44 2.25 2.22 -2.10 -2.07 2.05 2.00 1.92 1.83 1.75 1.75 1.70 1.67 1.67 -1.60 1.58 1.57 1.48 1.45 1.44 1.37 1.36 1.33 1.31 -1.28 1.28 1.27 1.25 1.23 -1.19 1.18 1.16 1.09 1.07 1.03 1.02 1 2 2 2 1 1 2 1 2 2 1 2 1 2 1 1 2 1 2 2 2 1 2 1 1 1 2 1 1 3 2 2 3 2 3 1 3 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 D:z2 D:x2-y2 D:xz S D:z2 D:z2 D:yz D:x2-y2 D:z2 S D:yz D:z2 D:z2 D:yz P:y P:z D:xy D:z2 P:y P:z P:x D:xy D:xy D:yz S P:z D:xz D:yz P:z S S P:y S D:z2 S D:yz S D:yz P:y D:xz P:y P:y P:z D:yz D:xz P:z S P:y S D:x2-y2 D:z2 D:xy -2.920 3.276 3.276 -3.979 -2.920 -2.920 3.276 -2.920 3.276 -3.979 -2.920 3.276 -2.920 3.276 -9.877 -9.877 3.276 -2.920 -0.233 -0.233 -0.233 -2.920 3.276 -2.920 -6.641 -9.877 3.276 -2.920 -9.877 0.995 -3.979 -0.233 0.995 3.276 0.995 -2.920 0.995 3.276 -9.877 -2.920 10.312 -0.233 -9.877 -2.920 3.276 10.312 -3.979 -9.877 -3.979 3.276 -2.920 -2.920 0.80 0.00 0.00 1.00 0.80 0.80 0.00 0.80 0.00 1.00 0.80 0.00 0.80 0.00 1.33 1.33 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 1.00 1.33 0.00 0.80 1.33 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.80 0.00 0.00 1.33 0.80 0.00 0.00 1.00 1.33 1.00 0.00 0.80 0.80 30 31 28 29 32 28 31 30 33 36 30 35 35 35 1 4 30 31 29 31 28 35 33 32 37 25 34 36 5 28 28 32 34 31 32 35 29 36 12 28 1 30 6 28 31 4 32 13 34 35 34 31 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb H O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O Nb O Nb Nb Nb Nb 3.943 0.00 206 A 8.54 6.98 5.55 -5.36 -5.27 -5.03 4.52 4.39 4.29 3.71 3.66 3.28 3.03 2.92 2.82 2.81 2.67 2.58 2.57 2.34 2.26 2.20 2.11 2.07 2.05 1.92 1.71 1.70 1.69 -1.69 -1.64 1.61 -1.55 1.50 1.47 1.37 1.36 1.36 1.26 1.21 1.20 1.17 1.16 1.15 1.14 1.14 1.11 -1.09 1.04 -1.00 2 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 1 1 2 1 2 2 1 1 2 1 2 1 1 2 2 2 2 2 2 1 2 2 1 1 2 1 2 2 2 1 1 2 2 2 D:z2 D:xz D:z2 P:x S P:z D:z2 D:xz D:z2 D:yz D:yz D:xy D:z2 S D:z2 D:yz D:xz D:yz D:x2-y2 P:y S P:z D:xy D:x2-y2 D:xz D:x2-y2 P:z D:yz D:xz P:y P:y P:x P:z P:x S P:z D:xz D:xy P:x D:z2 D:yz P:y P:z P:y D:xy D:yz S P:y S P:x 3.276 3.276 3.276 -0.233 -3.979 -0.233 -2.920 3.276 3.276 3.276 3.276 -2.920 -2.920 -3.979 3.276 3.276 -2.920 -2.920 3.276 -9.877 -3.979 -0.233 -2.920 -2.920 3.276 -2.920 -0.233 -2.920 -2.920 -0.233 -0.233 -0.233 -0.233 -0.233 -3.979 -9.877 3.276 3.276 -9.877 -2.920 3.276 -9.877 -0.233 -0.233 3.276 -2.920 -6.641 10.312 -3.979 10.312 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.00 0.80 0.80 0.00 1.33 1.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 1.33 0.80 0.00 1.33 0.00 0.00 0.00 0.80 1.00 0.00 1.00 0.00 36 31 28 28 34 31 32 28 35 35 32 30 28 32 30 34 28 36 30 25 36 35 36 36 29 33 29 31 36 36 34 29 33 31 29 4 33 28 24 35 29 19 30 29 35 34 37 19 33 6 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb O Nb Nb Nb Nb H O Nb O 3.970 0.00 207 A 9.27 6.88 5.79 5.78 5.61 4.83 -4.14 4.05 3.79 3.29 3.27 3.26 3.06 2.71 2.60 2.34 2.30 -2.20 2.19 2.17 2.15 -2.07 -2.06 2.05 2.00 1.97 1.82 -1.71 1.67 1.65 1.62 1.55 -1.51 1.46 1.43 1.42 1.37 -1.33 1.24 1.23 1.21 -1.19 1.18 1.17 1.14 -1.04 1.00 1 1 1 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 2 1 2 2 2 1 1 2 2 2 2 2 1 1 2 1 1 2 1 2 2 1 2 2 1 2 1 2 2 D:z2 D:z2 D:yz D:xy D:x2-y2 P:y S P:z D:xz D:z2 P:y P:z P:z D:x2-y2 D:z2 D:z2 D:x2-y2 P:x D:yz P:y D:yz D:yz P:y D:z2 P:z D:xz D:yz S D:xy D:z2 D:xy D:yz S P:y D:yz S D:yz P:x D:yz P:x P:y P:z P:z D:xy D:z2 P:z P:y -2.920 -2.920 -2.920 3.276 3.276 -0.233 -3.979 -0.233 3.276 3.276 -9.877 -9.877 -0.233 -2.920 -2.920 -2.920 -2.920 -0.233 3.276 -9.877 3.276 3.276 -0.233 -2.920 -9.877 3.276 3.276 -3.979 3.276 3.276 -2.920 -2.920 -3.979 -9.877 -2.920 -3.979 -2.920 -0.233 3.276 -9.877 -0.233 -0.233 -9.877 3.276 -2.920 -0.233 -0.233 0.80 0.80 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 1.33 0.00 0.80 0.80 0.80 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.80 1.33 0.00 0.00 1.00 0.00 0.00 0.80 0.80 1.00 1.33 0.80 1.00 0.80 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.80 0.00 0.00 28 29 29 29 31 32 30 32 35 36 16 6 28 34 34 31 29 29 30 2 28 29 31 33 2 34 31 32 31 30 34 30 36 22 28 28 31 30 33 16 29 30 8 30 35 36 33 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb 4.053 0.00 208 A 12.45 9.66 -6.35 6.31 6.17 5.70 5.28 5.17 4.63 4.39 4.37 4.08 3.95 -3.87 -3.53 3.47 -3.37 3.22 3.12 -3.08 2.95 2.66 2.54 2.50 -2.48 2.43 2.19 -2.08 -2.07 -2.02 1.95 1.88 1.83 1.72 1.71 1.70 -1.67 1.60 1.58 1.58 1.57 -1.50 -1.50 1.49 1.47 -1.47 1.45 1.43 1.38 1.28 -1.26 1.25 -1.21 -1.16 -1.12 1.01 1.00 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 1 2 2 2 1 2 1 2 1 2 2 2 2 2 2 2 2 1 2 3 2 2 1 2 2 2 2 2 3 2 2 1 1 2 1 2 2 2 2 2 S D:xz P:z D:xz D:yz D:xz D:yz D:yz D:z2 D:x2-y2 D:yz S S P:z P:x S S D:yz D:xz S D:z2 D:xz D:x2-y2 D:z2 P:x D:xz D:xz P:y P:y D:yz D:xy D:xz P:y D:z2 D:xy D:z2 S D:xy D:x2-y2 D:x2-y2 S P:z P:z P:z D:yz S D:z2 D:xy D:xy D:yz P:z D:x2-y2 P:y P:z P:x D:z2 S -3.979 3.276 -0.233 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 -3.979 -6.641 -0.233 -0.233 -3.979 -3.979 -2.920 3.276 -3.979 3.276 -2.920 3.276 -2.920 -0.233 -2.920 3.276 -0.233 -0.233 3.276 3.276 3.276 -0.233 3.276 -2.920 3.276 0.995 3.276 3.276 -2.920 -3.979 10.312 -0.233 -0.233 3.276 0.995 3.276 3.276 -2.920 -2.920 -0.233 -2.920 -0.233 10.312 -0.233 3.276 2.836 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.80 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 32 35 35 31 31 32 32 30 36 29 28 28 37 31 32 34 35 32 29 29 32 31 34 33 35 35 28 36 32 29 33 30 29 36 30 34 29 32 36 35 33 3 30 32 36 32 35 31 29 34 28 34 31 21 28 28 37 Nb Nb Nb Nb Nb Nb Nb Nb 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 Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb H 4.097 0.00 209 A 13.49 7.25 6.94 4.73 -4.56 -4.40 4.08 -3.57 3.40 3.33 2.97 2.87 2.86 2.56 2.56 2.50 2.46 2.33 2.30 2.11 -2.04 1.83 1.82 1.82 1.82 1.79 1.77 1.68 1.67 1.62 -1.57 1.55 -1.47 1.41 1.41 1.38 -1.36 1.36 -1.26 1.24 1.18 1.16 1.14 1.06 1.04 1.03 2 2 2 1 2 2 1 2 2 1 2 2 1 1 1 2 2 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 2 1 1 2 1 2 1 3 1 2 D:x2-y2 D:xy D:xz D:z2 P:y P:x D:x2-y2 P:x D:x2-y2 D:x2-y2 D:yz D:yz P:x D:z2 D:xy D:x2-y2 D:z2 D:xy D:xy D:xz P:x D:x2-y2 D:z2 D:x2-y2 D:xz S D:xz D:xy P:x P:z S D:z2 S D:z2 P:z P:x S D:xz D:xy D:xz P:z D:yz P:z S D:xz D:z2 3.276 3.276 3.276 -2.920 -0.233 -0.233 -2.920 -0.233 3.276 -2.920 3.276 3.276 -9.877 -2.920 -2.920 3.276 3.276 -2.920 -2.920 3.276 -0.233 -2.920 3.276 -2.920 -2.920 -6.641 3.276 -2.920 -9.877 -9.877 -3.979 -2.920 -3.979 3.276 -0.233 -9.877 -3.979 -2.920 -2.920 3.276 -9.877 3.276 -9.877 0.995 -2.920 3.276 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.33 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.80 1.00 0.00 0.80 1.33 1.33 1.00 0.80 1.00 0.00 0.00 1.33 1.00 0.80 0.80 0.00 1.33 0.00 1.33 0.00 0.80 0.00 31 29 29 29 31 29 28 31 30 29 29 34 23 34 35 35 30 31 28 31 32 35 36 30 33 37 33 33 3 2 35 30 33 33 32 10 31 29 29 30 5 32 9 33 31 29 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb O O Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb 4.161 0.00 210 A 4.99 -4.80 -4.67 4.53 3.93 3.92 3.84 3.55 3.47 3.35 3.31 3.22 3.12 2.92 2.88 2.75 2.73 2.61 2.53 2.26 2.20 2.12 2.03 2.01 1.86 -1.78 1.72 1.69 1.67 1.62 1.58 1.56 1.54 1.47 -1.41 1.32 1.31 1.28 1.28 1.28 1.25 1.23 -1.19 -1.17 1.15 1.12 1.03 -1.00 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 1 2 2 1 2 1 2 2 1 2 2 1 1 1 2 2 2 2 2 1 2 2 2 1 1 2 2 2 1 2 1 2 D:z2 P:y P:z D:xy D:yz D:yz D:xz S D:xz D:xz D:xy D:z2 D:z2 S D:x2-y2 D:z2 D:x2-y2 S D:xy D:yz D:yz P:x S D:xy D:z2 P:y D:xz D:x2-y2 D:xy P:y D:yz S D:x2-y2 P:y P:x P:x P:y D:xy D:z2 P:z D:xz D:x2-y2 P:y P:x P:y P:z D:xz P:y -2.920 -0.233 -0.233 -2.920 -2.920 3.276 3.276 -3.979 3.276 3.276 3.276 -2.920 -2.920 -3.979 3.276 3.276 -2.920 -3.979 3.276 -2.920 3.276 -9.877 -3.979 3.276 -2.920 -0.233 3.276 -2.920 -2.920 -9.877 3.276 -3.979 3.276 -0.233 -0.233 -9.877 -0.233 3.276 3.276 -9.877 -2.920 3.276 10.312 -0.233 -9.877 -0.233 -2.920 10.312 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.00 0.80 1.00 0.00 0.80 0.00 1.33 1.00 0.00 0.80 0.00 0.00 0.80 0.80 1.33 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 1.33 0.00 0.80 0.00 30 28 31 35 28 28 35 35 32 31 36 29 36 32 29 30 30 29 30 36 31 24 31 28 32 35 28 31 30 12 29 28 28 29 29 12 30 33 34 27 31 32 6 31 5 36 35 5 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 Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb O Nb Nb O 4.197 0.00 211 A 9.08 6.94 -4.97 4.51 4.10 -3.94 3.90 3.54 3.51 -3.49 3.40 3.31 3.23 3.23 3.19 -3.00 2.84 2.53 -2.45 2.38 2.33 2.13 -2.13 2.08 2.02 1.99 -1.98 1.98 -1.94 1.93 1.93 1.87 1.83 1.79 1.74 1.70 1.68 1.67 1.59 1.58 1.53 1.53 1.49 1.43 1.34 1.31 -1.26 1.25 1.23 1.23 1.21 1.13 1.12 -1.10 1.09 1.04 1.04 1.03 1.01 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 2 2 2 1 1 2 2 1 1 1 1 D:xz D:xz P:x D:x2-y2 D:xy S D:xy D:xy D:yz P:z D:x2-y2 D:x2-y2 D:yz D:xz D:z2 P:y D:xy S S D:xz D:xz D:xy P:z S D:x2-y2 D:xz P:x D:xy P:x S D:xy P:y S S D:xz S D:z2 D:xy D:z2 P:x P:x D:xz D:z2 D:xy P:y P:x D:xy D:xz S P:y D:yz D:yz P:x P:z D:x2-y2 P:y D:yz P:z P:x 3.276 3.276 -0.233 -2.920 -2.920 -3.979 -2.920 -2.920 3.276 -0.233 -2.920 -2.920 3.276 3.276 -2.920 -0.233 3.276 -3.979 -3.979 3.276 3.276 3.276 -0.233 -6.641 -2.920 3.276 -0.233 3.276 -0.233 -3.979 3.276 -9.877 2.836 -3.979 3.276 -3.979 -2.920 -2.920 3.276 -9.877 -9.877 -2.920 3.276 3.276 -9.877 -9.877 3.276 -2.920 -3.979 -0.233 3.276 -2.920 -9.877 10.312 3.276 -9.877 -2.920 -9.877 -9.877 0.00 0.00 0.00 0.80 0.80 1.00 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 1.00 0.00 1.00 0.80 0.80 0.00 1.33 1.33 0.80 0.00 0.00 1.33 1.33 0.00 0.80 1.00 0.00 0.00 0.80 1.33 0.00 0.00 1.33 0.80 1.33 1.33 35 32 32 31 28 31 29 30 29 35 35 28 30 36 36 31 36 32 35 28 34 31 31 38 30 31 29 35 36 29 34 12 38 30 29 34 34 35 34 4 24 35 31 29 16 3 30 36 28 32 31 35 8 3 29 13 28 19 21 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 Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O O Nb O Nb O O 4.223 0.00 212 A 21.86 14.79 14.61 9.32 8.50 -8.15 7.66 -7.24 -6.87 -6.79 5.70 5.66 5.07 -5.01 4.93 4.82 4.79 -4.72 4.59 4.12 -3.97 3.51 2.67 -2.44 -2.31 -2.11 2.00 1.96 1.90 1.84 1.83 1.82 1.79 -1.74 1.73 -1.67 -1.66 -1.62 1.61 1.61 1.50 1.47 -1.43 1.43 1.37 1.33 1.30 1.23 1.20 -1.11 -1.11 -1.10 1.09 1.08 1.02 -1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 1 1 2 2 1 2 1 2 1 1 2 1 4 2 2 1 1 2 2 D:yz D:yz D:yz D:xz D:yz P:y D:yz P:z P:z S D:z2 D:z2 D:xz P:z D:yz D:yz D:x2-y2 P:x D:z2 D:x2-y2 P:y D:x2-y2 D:yz P:y P:x P:z D:yz D:xz D:x2-y2 D:x2-y2 D:z2 D:xz D:yz P:z D:xy D:yz P:z D:x2-y2 D:z2 S D:yz D:xy P:y D:xy D:xy D:x2-y2 D:z2 D:yz D:x2-y2 S P:z S S D:z2 D:z2 P:y 3.276 3.276 3.276 3.276 3.276 -0.233 3.276 -0.233 -0.233 -3.979 3.276 3.276 3.276 -0.233 3.276 -2.920 3.276 -0.233 3.276 3.276 -0.233 3.276 -2.920 -0.233 -0.233 10.312 -2.920 3.276 3.276 -2.920 3.276 3.276 -2.920 -0.233 3.276 -2.920 10.312 -2.920 -2.920 -3.979 3.276 -2.920 10.312 -2.920 3.276 -2.920 -2.920 3.276 -2.920 10.602 -0.233 -3.979 -6.641 -2.920 3.276 10.312 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 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.00 1.00 1.00 0.80 0.00 0.00 34 36 30 32 28 36 29 30 34 32 36 28 28 29 32 36 32 32 34 30 28 29 34 31 28 20 28 30 31 28 29 36 30 31 36 32 13 32 32 36 33 28 27 36 31 31 29 31 36 29 32 31 37 30 30 6 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb O Jun23-2023 20:16:59 Nodes: 1 Procs: 1 Jun23-2023 20:17:00 Nodes: 1 Procs: 1 0 Jun23-2023 20:17:00 Nodes: 1 Procs: 1 Jun23-2023 20:17:01 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jun23-2023 20:17:02 Nodes: 1 Procs: 1 Jun23-2023 20:17:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 20:17:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7