NOSYM -9 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 19:59:40 Niobium (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 1268.1412199999995 AuxInfo=1/0/N:3;8;14;15;18;21;22;28;33;1;2;4;5;6;7;9;10;11;12;13;16;17;19;20;23;24;25;26;27;29;30;31;32;34;35;36/rA:36nOONbO1OOO1NbOOOO3O1NbNbOO1NbO3O1NbNbOO1OOO1NbO1OOONbOOO1/rB:;s2;;s3;s3;s3;s2;;s3;s8;s8;;s1s6;s10s12;s14;s14;s1s9s11;s15s18;;s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s9s16;s15;s8s18;s8s28;s14s15;s13s26;s18s33;s21s33;s33;/rC:5.1436,7.3745,10.8913;3.8532,4.9097,6.0272;4.6412,6.8268,6.1123;8.532,4.7036,8.1271;6.4403,5.9972,6.4001;5.2898,8.4579,7.0805;4.698,7.3111,4.3718;3.7798,4.0494,7.7685;6.3365,4.9258,10.1907;2.7576,7.3668,6.6562;3.7079,3.814,9.8498;1.9666,5.0761,8.1812;5.3784,2.2122,12.3753;5.4335,8.3326,9.0738;2.2913,7.1235,8.55;7.0919,7.2387,8.8474;6.0778,9.9485,9.5649;4.5569,5.5296,10.6967;2.5616,6.2147,10.4292;4.5367,.5852,9.1403;1.364,4.375,10.1882;2.8345,1.2168,9.3596;3.0728,2.3296,7.5052;-.3358,5.0265,10.307;1.154,2.6288,9.4644;2.8284,1.3076,11.3556;1.8012,-.2275,8.9492;6.8386,5.3354,8.2551;.6308,7.8252,8.6383;4.5337,6.0925,8.4768;5.6957,3.7095,7.7837;3.4189,8.6216,9.1377;3.6377,2.7708,12.442;4.3745,4.8229,12.4261;1.8154,3.9033,11.9745;3.1582,2.4156,14.1646;/R:/0/N:22,33,3,14,28,21,15,8,18,20,27,13,36,7,17,4,24,29,26,25,35,6,5,16,10,32,23,34,2,1,31,9,11,30,12,19/E:(1,2)(3,4)(8,9)(10,11,12,13)(14,15)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:8.6,9.6,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,35.3,36.3 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 19:59:38 1 1 Oxygen TZP 1s t21.Nb ADF 2019 Jun23-2023 19:59:36 1 1 Niobium TZP 3d 483.72 21.65 510.24 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -6.118 -5.957 -5.884 -5.870 -5.780 -5.778 -5.665 -5.633 -5.528 -5.514 -0.349 -0.342 -0.162 -0.094 0.027 0.102 0.127 0.189 0.274 0.367 A A A A A A A A A A A A A A A A A A A A 0.00000000046520 0.00027642661045 0.00010349170949 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 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 -1.1104 -1.1106 2.2629 -1.0111 -1.1086 -1.1058 -1.0051 2.5997 -1.0922 -1.1150 -1.2719 -1.2065 -1.0286 2.2619 2.3609 -1.1087 -1.0054 2.6001 -1.2065 -1.0274 2.2218 2.0784 -1.0943 -1.0303 -1.1127 -1.1379 -1.0398 2.2819 -0.9964 -1.3689 -1.0910 -1.1142 2.0773 -1.0927 -1.1128 -1.0402 1.9401 1.9403 1.8780 1.9435 1.9368 1.9365 1.9449 1.8373 1.9428 1.9378 1.9463 1.9363 1.9387 1.8784 1.8865 1.9369 1.9449 1.8381 1.9363 1.9389 1.9498 1.9931 1.9426 1.9395 1.9372 1.9307 1.9411 1.8705 1.9448 1.9340 1.9428 1.9376 1.9932 1.9427 1.9373 1.9410 5.1485 5.1483 6.1261 5.0452 5.1508 5.1479 5.0372 6.0265 5.1261 5.1554 5.3023 5.2480 5.0697 6.1270 6.0664 5.1506 5.0376 6.0264 5.2479 5.0682 6.0926 6.1535 5.1277 5.0694 5.1551 5.1863 5.0771 6.1091 5.0281 5.4133 5.1250 5.1549 6.1539 5.1261 5.1551 5.0776 0.0217 0.0219 2.7330 0.0225 0.0210 0.0214 0.0230 2.5365 0.0232 0.0218 0.0232 0.0223 0.0202 2.7328 2.6862 0.0211 0.0230 2.5354 0.0223 0.0203 2.7358 2.7750 0.0240 0.0214 0.0204 0.0209 0.0215 2.7385 0.0235 0.0216 0.0232 0.0217 2.7756 0.0239 0.0205 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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24 5 12 4 28 30 O O O O O O O O O O O O O O O Nb Nb -23.264 2.00 38 A 41.50 22.85 8.95 8.11 2.39 1.38 1.38 1.30 1.20 1.03 1 1 1 1 1 1 1 1 1 1 S S S S D:z2 S S S D:z2 S -26.243 -26.243 -26.243 -26.243 -2.920 -26.243 -26.243 -26.243 -2.920 -26.243 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 9 22 2 1 29 25 16 5 32 12 O O O O Nb O O O Nb O -23.182 2.00 39 A 19.52 19.40 12.20 5.53 4.86 4.81 4.53 4.23 3.93 2.38 2.06 1.84 1.67 1.66 1.33 1.04 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S S S D:x2-y2 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 -2.920 -3.979 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 0.80 1.00 14 10 22 16 25 8 24 7 23 2 1 9 4 12 5 29 31 O O O O O O O O O O O O O O O Nb Nb -23.087 2.00 40 A 19.25 17.90 11.47 11.24 8.33 7.93 6.41 6.29 1.76 1.67 1.53 -1.28 -1.26 1.13 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S S S S S S S S S S D:z2 S S D:z2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -3.979 -3.979 -2.920 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 1.00 1.00 0.80 10 14 7 23 8 24 4 12 16 25 31 29 32 35 O O O O O O O O O O Nb Nb Nb Nb -23.015 2.00 41 A 19.89 10.44 9.13 7.17 6.16 5.88 5.53 4.64 4.56 3.59 3.04 2.99 2.58 1.83 1.75 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 5 12 4 16 25 14 10 2 1 19 9 24 8 18 26 O O O O O O O O O O O O O O O -22.961 2.00 42 A 21.34 21.00 17.35 16.60 4.60 3.72 3.27 3.05 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 16 25 2 1 8 24 4 12 O O O O O O O O -22.844 2.00 43 A 19.16 17.63 8.96 7.85 7.42 5.00 4.52 3.85 3.78 3.73 2.94 2.30 1.43 -1.36 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.979 -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 1.00 2.00 7 23 12 5 4 10 8 9 14 24 22 16 19 35 21 O O O O O O O O O O O O O Nb O -22.783 2.00 44 A 24.24 14.97 9.90 7.79 7.73 6.23 4.48 4.44 3.98 1.69 1.68 1.52 1.48 -1.47 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S D:z2 S S S P:y S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -26.243 -26.243 -26.243 -0.233 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.00 2.00 16 25 1 2 14 10 12 4 24 32 18 8 23 29 26 O O O O O O O O O Nb O O O Nb O -22.768 2.00 45 A 22.74 16.61 14.06 10.28 8.92 8.77 2.74 1.83 1.51 -1.34 1.13 1 1 1 1 1 1 1 1 1 2 1 S S S S S S S S S P:z S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -0.233 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 25 22 19 16 9 5 8 2 24 32 3 O O O O O O O O O Nb O -22.641 2.00 46 A 23.32 12.38 11.07 11.05 8.53 7.78 6.49 5.33 3.31 2.04 1.56 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S D:x2-y2 D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -2.920 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 8 4 5 2 7 14 9 24 23 28 28 O O O O O O O O O Nb Nb -22.638 2.00 47 A 19.90 17.63 12.44 11.18 10.22 4.34 3.80 3.50 2.45 1.89 1.86 1.71 1.36 1.36 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S D:z2 S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -2.920 -26.243 -26.243 -26.243 -26.243 -2.920 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 0.80 1 12 24 10 2 4 5 14 23 30 25 9 7 16 29 O O O O O O O O O Nb O O O O Nb -22.572 2.00 48 A 25.57 21.08 15.99 10.67 5.18 4.03 3.98 2.80 1.70 1.23 1.09 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S D:z2 D:z2 S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -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 2.00 23 7 24 8 14 10 4 12 35 31 1 O O O O O O O O Nb Nb O -22.365 2.00 49 A 34.52 12.98 7.49 6.89 6.10 5.97 3.07 2.94 1.80 1.53 1.50 1.44 1.44 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 19 5 1 2 25 16 18 26 9 8 6 24 13 O O O O O O O O O O O O O -22.265 2.00 50 A 31.90 13.36 9.72 9.08 4.44 3.99 3.92 3.20 2.96 1.80 1.69 1.51 1.44 1.09 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 -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 19 5 1 2 9 25 16 12 4 23 26 7 18 24 O O O O O O O O O O O O O O -22.221 2.00 51 A 11.97 10.36 8.90 8.64 8.13 6.91 6.71 6.46 5.88 4.80 4.66 3.60 2.33 1.74 1.20 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 12 4 24 23 5 7 8 1 2 9 26 18 10 14 3 O O O O O O O O O O O O O O O -22.199 2.00 52 A 16.41 13.26 13.06 11.94 9.30 7.64 6.07 5.06 3.97 3.47 1 1 1 1 1 1 1 1 1 1 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 4 8 12 24 7 23 18 26 14 10 O O O O O O O O O O -22.150 2.00 53 A 48.02 40.60 2.22 1.34 1.18 1.09 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 S S D:z2 P:y P:z D:xy D:x2-y2 S S -26.243 -26.243 -2.920 -36.755 -36.755 -2.920 -2.920 -26.243 -26.243 2.00 2.00 0.80 2.00 2.00 0.80 0.80 2.00 2.00 13 6 28 30 28 30 30 12 4 O O Nb Nb Nb Nb Nb O O -22.124 2.00 54 A 34.40 27.83 24.34 1.72 1.59 1.39 1.12 1 1 1 1 1 1 1 S S S S D:z2 S P:z -26.243 -26.243 -26.243 -26.243 -2.920 -26.243 -36.755 2.00 2.00 2.00 2.00 0.80 2.00 2.00 6 13 3 21 28 5 28 O O O O Nb O Nb -22.065 2.00 55 A 26.90 15.47 12.51 7.43 3.38 3.36 3.05 2.73 2.26 2.21 2.12 1.90 1.87 1.82 1.55 1.07 1 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 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 -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 2.00 3 26 18 21 12 4 24 8 10 19 6 11 14 13 15 23 O O O O O O O O O O O O O O O O -22.052 2.00 56 A 22.43 20.19 15.79 12.31 3.22 2.90 2.76 2.21 1.97 1.54 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 21 3 26 18 6 13 10 14 11 15 17 22 O O O O O O O O O O O O -22.033 2.00 57 A 34.74 28.40 4.92 4.89 3.98 3.98 1.81 1.52 1.52 1.28 1.23 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:z S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -36.755 -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 18 26 14 15 10 11 7 8 23 24 4 33 20 O O O O O O O O O O O Nb O -21.960 2.00 58 A 55.50 14.86 7.80 5.72 5.33 1.71 1.03 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 22 6 13 31 31 O O O O O Nb Nb -21.739 2.00 59 A 70.53 18.42 2.35 1.60 1.36 1 1 1 1 1 S S D:xy S P:y -26.243 -26.243 -2.920 -26.243 -36.755 2.00 2.00 0.80 2.00 2.00 20 27 34 18 34 O O Nb O Nb -21.733 2.00 60 A 69.02 16.83 3.36 2.42 1.84 1.26 1 1 1 1 1 1 S S S D:z2 P:z S -26.243 -26.243 -26.243 -2.920 -36.755 -26.243 2.00 2.00 2.00 0.80 2.00 2.00 27 20 17 36 36 19 O O O Nb Nb O -21.620 2.00 61 A 83.42 2.12 2.05 1.98 1.61 1.59 1.41 1.13 1 1 1 1 1 1 1 1 S P:x S D:x2-y2 S S D:xy D:z2 -26.243 -36.755 -26.243 -2.920 -26.243 -26.243 -2.920 -2.920 2.00 2.00 2.00 0.80 2.00 2.00 0.80 0.80 17 33 9 33 20 27 33 33 O Nb O Nb O O Nb Nb -21.183 2.00 62 A 46.77 34.97 5.60 4.11 1.32 1 1 1 1 1 S S S S P:x -26.243 -26.243 -26.243 -26.243 -36.755 2.00 2.00 2.00 2.00 2.00 15 11 18 26 34 O O O O Nb -21.159 2.00 63 A 47.06 35.10 5.67 4.30 1.32 1.00 1 1 1 1 1 1 S S S S P:x P:x -26.243 -26.243 -26.243 -26.243 -36.755 -36.755 2.00 2.00 2.00 2.00 2.00 2.00 11 15 26 18 36 34 O O O O Nb Nb -10.459 2.00 64 A 11.46 10.26 6.76 4.44 3.98 3.89 3.68 3.38 3.27 2.86 2.47 2.22 2.11 1.84 1.78 1.55 1.43 1.26 1.23 1.15 1.12 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 P:z P:z P:y D:z2 P:y P:y D:z2 P:y P:z P:y P:y D:yz P:z P:z P:y P:y D:z2 D:z2 D:xy P:z D:yz D:x2-y2 P:z -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 -9.877 -9.877 3.276 3.276 -2.920 -9.877 -2.920 -2.920 -9.877 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 1.33 1.33 0.00 0.00 0.80 1.33 0.80 0.80 1.33 9 22 2 29 1 16 32 25 1 9 22 32 5 25 10 14 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2.29 2.09 1.94 1.71 1.65 1.42 1.36 1.21 1.15 1.14 1.00 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 P:z P:z P:y P:y P:y P:y D:z2 D:yz D:xy P:z D:yz D:yz D:z2 D:z2 P:x D:x2-y2 D:z2 -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 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 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 0.80 0.80 0.80 0.80 1.33 0.80 0.80 25 5 19 16 1 2 16 19 5 34 29 36 9 30 32 28 32 2 36 30 O O O O O O O O O Nb Nb Nb O Nb Nb Nb Nb O Nb Nb -9.496 2.00 74 A 7.07 5.39 5.06 4.43 3.97 3.77 3.30 3.27 2.63 2.40 2.40 2.39 2.18 2.12 2.09 1.89 1.77 1.55 1.54 1.43 1.42 1.39 1.32 1.28 1.21 1.21 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 1 1 P:x P:z P:x D:xz P:x P:y P:y P:z P:x P:x D:x2-y2 P:y D:x2-y2 D:yz P:x P:y P:z P:x P:x P:x D:x2-y2 D:xz P:z P:y D:xy P:y P:z D:xz -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 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14 29 3 19 30 33 32 35 7 O O O O O O O Nb O O O O O O Nb O O Nb O O Nb Nb Nb Nb O -9.303 2.00 76 A 9.57 6.23 5.33 4.80 3.74 3.66 3.12 2.90 2.58 2.55 2.41 2.09 2.03 1.85 1.79 1.75 1.59 1.54 1.42 1.33 1.31 1.28 1.23 1.22 1.17 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x D:xz P:x P:y D:z2 P:z P:z P:y P:y P:x D:yz P:x P:y D:z2 P:x D:xy P:x P:y P:z D:x2-y2 P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 19 9 5 12 35 4 23 34 3 25 7 19 16 36 7 16 30 23 28 13 9 4 29 22 25 5 O O O O Nb O O Nb O O O O O Nb O O Nb O Nb O O O Nb O O O -9.283 2.00 77 A 10.83 9.36 9.09 6.05 4.87 4.06 3.54 3.11 2.86 2.79 2.47 1.81 1.57 1.51 1.50 1.47 1.16 1.15 1.08 1.06 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 D:yz P:y P:y P:z P:z P:z D:yz D:z2 P:y D:yz P:z D:z2 P:x D:yz P:x D:z2 P:y -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 -2.920 -9.877 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 2 1 5 28 25 6 13 16 5 30 30 16 29 1 32 5 34 4 28 19 O O O Nb O O O O O Nb Nb O Nb O Nb O Nb O Nb O -9.185 2.00 78 A 6.04 5.72 4.64 4.01 3.97 3.95 3.55 3.51 3.47 3.06 2.51 2.30 2.20 1.95 1.70 1.65 1.56 1.39 1.34 1.34 1.28 1.28 1.24 1.17 1.10 1.09 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 P:z P:x P:x P:y P:z P:y D:x2-y2 P:y P:z P:y P:x P:z P:x D:xz P:z P:y D:xz P:z P:y P:y P:x P:y P:z P:x D:yz D:yz D:xy -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 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 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O Nb O Nb -9.118 2.00 80 A 7.96 6.78 5.72 5.09 4.03 3.28 3.26 2.92 2.83 2.68 2.45 2.38 2.30 2.16 2.11 1.98 1.80 1.56 1.47 1.28 1.20 1.17 1.10 1.07 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 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:x P:z P:x P:x P:x D:xz D:x2-y2 P:z P:y P:y P:y D:xz D:x2-y2 P:z D:x2-y2 P:z P:z P:x P:x P:x P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -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 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 12 10 10 8 7 4 24 4 23 31 30 21 14 24 4 33 29 26 32 17 14 16 18 13 12 18 O O O O O O O O O O Nb Nb O O O O Nb Nb O Nb O O O O O O O -9.009 2.00 81 A 5.38 5.01 4.67 3.94 3.37 3.37 3.30 3.13 3.13 2.95 2.75 2.55 2.52 2.48 2.18 1.96 1.89 1.86 1.72 1.63 1.62 1.42 1.33 1.20 1.18 1.11 1.09 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 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1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:x P:y D:xy P:y P:x P:y P:y P:z P:y P:z P:y P:y P:z D:xy P:x P:y D:xy P:z P:z P:x P:z P:z P:z P:z P:x D:xz P:x -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 -2.920 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 24 5 16 8 9 25 30 8 6 9 4 7 18 25 12 13 6 28 21 1 31 13 23 23 26 10 2 12 3 28 13 O O O O O O Nb O O O O O O O O O O Nb O O Nb O O O O O O O O Nb O -8.537 2.00 86 A 5.44 3.93 3.68 3.32 3.12 2.74 2.74 2.56 2.46 2.34 2.28 2.24 2.23 2.20 2.08 2.00 1.98 1.73 1.61 1.61 1.53 1.52 1.49 1.40 1.37 1.27 1.20 1.19 1.14 1.13 1.08 1.07 1.07 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:x D:xz P:y P:y P:z P:x P:y P:z P:y P:y P:z P:z P:z P:x P:x D:yz P:x P:z P:z P:y D:xy P:z P:x P:y P:x P:y P:x D:xy P:z P:y P:y P:x -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 -2.920 -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 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 0.80 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 19 7 8 25 16 34 1 10 18 4 2 6 14 24 23 12 26 23 10 36 21 15 2 3 35 24 14 12 1 16 12 36 4 13 19 13 O O O O O Nb O O O O O O O O O O O O O Nb O O O O Nb O O O O O O Nb O O O O -8.497 2.00 87 A 10.11 9.99 7.84 5.48 4.47 3.79 3.70 3.03 2.99 2.96 2.76 2.14 2.06 2.03 1.79 1.67 1.47 1.47 1.40 1.35 1.23 1.22 1.18 1.12 1.11 1.11 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 P:x P:x P:x P:x P:z D:xz D:xz P:z P:z P:y P:z D:xz 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32 7 36 11 30 O O O O O O O O O Nb O O O O O O O O O O Nb O O O Nb O Nb O Nb -8.121 2.00 93 A 6.09 5.57 4.89 4.86 4.55 4.33 4.09 3.86 3.34 3.10 2.76 2.59 2.54 2.39 2.23 2.07 2.02 1.82 1.48 1.48 1.28 1.23 1.16 1.14 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 P:y P:y P:y P:z P:y P:y P:y P:x P:z P:y D:x2-y2 P:z P:z D:yz D:xy P:z P:y D:yz P:y P:z P:z D:x2-y2 P:z 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 -2.920 -9.877 -9.877 -2.920 -2.920 -9.877 -9.877 -2.920 -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 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 5 23 3 24 6 8 7 21 13 10 35 14 7 30 31 12 1 35 13 5 8 28 4 2 2 16 O O O O O O O O O O Nb O O Nb Nb O O Nb O O O Nb O O O O -8.037 2.00 94 A 8.97 5.66 5.05 5.04 3.70 3.44 3.14 3.08 2.85 2.35 2.08 2.04 1.87 1.83 1.78 1.77 1.75 1.75 1.63 1.57 1.56 1.56 1.44 1.35 1.26 1.14 1.09 1.06 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z D:xz P:x P:z D:x2-y2 D:xy P:y P:x P:z P:y P:y P:x P:y P:y P:z P:x P:z P:y P:x D:x2-y2 P:x P:x P:x P:x P:z P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -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 -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 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 20 15 21 27 36 27 11 34 34 11 9 26 27 10 22 17 2 1 4 14 18 12 36 7 18 13 25 6 5 20 16 O O O O Nb O O Nb Nb O O O O O O O O O O O O O Nb O O O O O O O O -7.998 2.00 95 A 9.32 8.08 5.78 5.58 5.04 3.73 3.30 2.87 2.76 2.67 2.65 2.34 2.34 2.33 2.31 2.23 2.11 1.93 1.77 1.51 1.48 1.47 1.42 1.23 1.23 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z P:z D:yz P:z P:z D:xz D:yz D:xz P:y P:y P:y D:z2 P:y P:z P:z P:z P:z P:y P:y P:y P:x D:z2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -2.920 -2.920 -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 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 13 6 3 2 21 1 28 4 9 35 30 31 12 1 24 30 10 7 8 27 14 3 21 23 6 28 O O O O O O Nb O O Nb Nb Nb O O O Nb O O O O O O O O O Nb -7.979 2.00 96 A 12.24 4.54 3.98 3.80 3.77 2.88 2.67 2.67 2.59 2.37 2.30 2.07 1.98 1.92 1.91 1.77 1.70 1.66 1.47 1.44 1.42 1.38 1.23 1.22 1.20 1.19 1.19 1.11 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 P:x P:x P:x P:y P:x P:z P:x D:x2-y2 P:y P:x P:z P:y P:y P:z P:x P:x P:y P:x P:z P:x P:z P:x D:xy P:x P:x P:y P:z P:y P:z -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 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 3 23 5 17 14 7 21 33 7 10 23 9 19 8 13 22 24 11 24 17 10 7 35 8 6 22 3 2 15 O O O O O O O Nb O O O O O O O O O O O O O O Nb O O O O O O -7.969 2.00 97 A 14.68 9.76 7.57 7.41 5.92 4.61 3.38 3.21 2.67 2.61 1.51 1.47 1.37 1.33 1.32 1.23 1.05 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:y P:z P:y P:x P:y P:y P:z P:z P:x P:x P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 16 25 6 13 25 19 13 1 2 5 16 7 6 1 23 6 O O O O O O O O O O O O O O O O O -7.859 2.00 98 A 11.89 8.95 6.49 3.54 3.51 2.69 2.53 2.44 2.31 2.19 2.12 2.10 1.98 1.83 1.77 1.67 1.64 1.55 1.48 1.47 1.26 1.24 1.22 1.14 1.06 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:z P:z P:x P:y P:x P:y P:y P:x P:z P:y P:z P:x P:x P:y P:y P:y P:y P:z P:z D:z2 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 -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 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 6 13 5 16 14 22 19 13 10 24 4 25 15 9 20 10 8 11 27 5 7 23 12 8 36 27 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 Nb O O -7.825 2.00 99 A 14.11 11.41 9.98 8.41 6.91 5.14 3.98 2.86 2.49 2.00 1.30 1.27 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:z P:z P:y D:x2-y2 P:z P:z P:y P:y P:y P:x -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 21 21 3 13 6 4 12 31 8 12 24 1 22 23 O O O O O O O Nb O O O O O O -7.794 2.00 100 A 18.39 8.40 4.58 4.30 3.68 3.40 3.07 2.73 2.55 2.50 2.26 2.20 2.00 1.95 1.37 1.35 1.34 1.31 1.21 1.19 1.12 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:z P:y P:y P:z P:y P:x P:y P:x P:x P:z P:x P:z P:z P:y P:y P:z D:x2-y2 D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 3 21 5 2 3 1 6 19 23 13 7 17 1 12 8 4 24 7 25 35 31 O O O O O O O O O O O O O O O O O O O Nb Nb -7.744 2.00 101 A 8.97 8.59 6.29 5.27 4.87 4.72 4.40 3.13 2.77 2.44 2.26 1.96 1.93 1.84 1.65 1.54 1.51 1.37 1.36 1.34 1.31 1.28 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 P:z P:y P:x P:y P:x P:x P:x P:z D:xz P:z P:y P:z D:xz D:xy P:y P:y P:x P:x 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 -2.920 -9.877 -9.877 -9.877 -2.920 -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 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 13 6 6 7 13 23 4 31 3 21 6 28 30 12 14 15 12 11 10 5 23 18 O O O O O O O O Nb O O O Nb Nb O O O O O O O O O -7.703 2.00 102 A 7.50 4.90 3.62 3.54 3.11 3.00 2.96 2.72 2.50 2.48 2.23 1.90 1.90 1.86 1.86 1.77 1.74 1.72 1.53 1.52 1.32 1.29 1.27 1.24 1.22 1.20 1.17 1.14 1.14 1.11 1.11 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:x P:z P:y P:x P:x P:y P:z P:x P:x P:z P:x P:y P:x P:x P:x P:y P:y P:y P:x P:z P:z P:z D:xy P:x P:z P:y P:y 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 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 17 27 19 3 15 10 20 11 12 14 13 23 4 20 7 24 5 21 21 2 4 25 34 6 19 1 16 8 7 20 14 9 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 O -7.666 2.00 103 A 7.25 6.56 6.02 5.46 4.83 3.95 3.72 3.31 3.09 2.94 2.86 2.67 2.38 2.15 2.11 2.06 1.92 1.79 1.77 1.77 1.56 1.49 1.34 1.30 1.29 1.20 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:x P:z P:y D:xz D:x2-y2 P:y P:x P:x P:z P:z P:z P:y P:y P:y P:x P:y P:x P:x P:x P:y D:xz P:y D:yz P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -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 -2.920 -9.877 -2.920 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 27 3 14 20 10 11 20 36 34 15 25 16 19 10 15 24 16 3 6 27 12 13 11 25 35 23 36 8 O O O O O O O Nb Nb O O O O O O O O O O O O O O O Nb O Nb O -7.600 2.00 104 A 6.14 5.86 5.37 5.25 5.07 4.58 4.36 3.15 3.13 2.68 2.14 2.14 2.00 1.91 1.69 1.66 1.55 1.54 1.48 1.40 1.25 1.25 1.18 1.12 1.10 1.09 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:y P:x P:z P:z P:y P:y P:z P:z P:y P:y P:z P:z D:xy P:z P:x P:x P:y D:x2-y2 P:y D:xz P:z D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 -2.920 -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 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 19 13 17 21 16 6 3 25 6 27 9 21 21 20 25 22 17 8 33 3 24 20 17 29 13 32 25 36 O O O O O O O O O O O O O O O O O O Nb O O O O Nb O Nb O Nb -7.545 2.00 105 A 12.19 8.12 6.55 4.97 4.80 3.66 2.87 2.82 2.57 1.90 1.81 1.74 1.70 1.60 1.46 1.34 1.33 1.26 1.20 1.16 1.13 1.11 1.07 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:x D:xz P:x P:z P:y P:z P:y P:y P:x P:z D:z2 P:z D:xy P:y P:y P:z P:z P:y P:y P:y P:z -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 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 27 17 27 5 13 33 6 19 13 16 2 17 18 6 36 25 34 6 15 3 21 1 5 12 24 O O O O O O Nb O O O O O O O O Nb O Nb O O O O O O O O -7.519 2.00 106 A 10.45 9.74 5.56 5.28 4.77 4.26 3.95 3.37 2.97 2.82 1.89 1.65 1.62 1.54 1.47 1.42 1.37 1.32 1.27 1.21 1.16 1.16 1.10 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 P:x P:x P:x P:y P:x P:x P:x P:x P:z P:x P:z P:x P:y P:y P:y P:y P:z P:z P:y P:z P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 17 24 12 3 2 8 4 4 1 23 10 9 17 19 11 1 14 4 8 12 3 7 15 O O O O O O O O O O O O O O O O O O O O O O O O -7.470 2.00 107 A 9.47 9.20 6.69 6.19 5.74 3.99 3.24 3.01 2.74 2.72 2.63 2.58 2.11 1.98 1.88 1.52 1.26 1.26 1.23 1.16 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 P:y P:y P:y P:z P:z P:y P:z P:y P:x P:y P:z P:y P:z P:x P:y P:z P:y P:x P:x D:xy 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 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 13 3 22 16 6 25 3 6 17 19 2 17 22 25 21 1 20 18 26 35 27 3 O O O O O O O O O O O O O O O O O O O Nb O O -7.373 2.00 108 A 12.24 6.14 5.51 5.14 4.49 4.40 3.64 3.57 3.42 2.86 2.35 1.95 1.94 1.68 1.51 1.36 1.31 1.13 1.12 1.11 1.10 1.08 1.05 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 P:z P:z P:y P:z P:x P:z P:z P:z P:z P:y P:x P:z P:z P:x P:y D:yz P:x P:y P:y D:xz P:x P:z P:x P:z 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 -2.920 -9.877 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 13 6 6 20 27 22 9 17 21 27 20 26 3 8 18 34 6 15 22 33 14 24 10 11 36 O O O O O O O O O O O O O O O Nb O O O Nb O O O O Nb -7.322 2.00 109 A 10.16 7.30 6.73 5.71 4.19 4.08 3.55 3.22 2.82 2.62 2.39 2.28 2.13 1.90 1.89 1.89 1.79 1.71 1.48 1.45 1.41 1.32 1.20 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:y P:y P:x P:y P:z P:z P:x P:z P:y P:x D:xy P:z P:z P:z P:x P:z P:z P:y 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 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 27 1 17 20 2 9 5 18 2 25 17 20 16 21 26 33 8 20 9 17 26 5 24 33 9 O O O O O O O O O O O O O O O Nb O O O O O O O Nb O -7.272 2.00 110 A 12.48 10.37 5.16 4.78 3.45 2.96 2.72 2.59 2.55 2.24 2.17 1.98 1.80 1.78 1.75 1.59 1.56 1.53 1.44 1.44 1.41 1.41 1.35 1.33 1.30 1.27 1.15 1.11 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:z P:y P:y P:z P:y P:z P:x P:y D:x2-y2 P:y P:z D:yz P:y P:z P:z P:z P:z P:y P:y P:x P:z P:y P:x P:x P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -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 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 27 18 27 13 6 26 20 10 19 24 20 34 14 26 36 2 14 4 1 6 15 12 8 11 27 7 23 21 26 O O O O O O O O O O O O Nb O O Nb O O O O O O O O O O O O O O -7.218 2.00 111 A 7.39 6.92 6.79 6.17 4.72 4.65 4.51 4.33 3.40 2.97 2.15 1.78 1.63 1.58 1.54 1.53 1.50 1.48 1.37 1.33 1.28 1.22 1.21 1.16 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:z P:z P:x P:y P:y P:z P:z P:x P:y P:z P:y P:x P:z D:xy P:x P:z P:x P:y P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 20 17 13 6 3 27 26 27 18 21 11 18 19 20 21 12 21 4 33 22 17 7 15 23 23 7 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 -7.172 2.00 112 A 7.58 6.10 5.78 4.35 4.28 3.50 3.47 2.93 2.91 2.91 2.85 2.41 2.37 2.32 2.08 1.89 1.72 1.71 1.46 1.43 1.38 1.26 1.19 1.18 1.13 1.13 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:x P:y P:y P:x P:x P:x P:x P:z P:x P:z P:z P:z P:x P:x P:z D:xz P:y P:x P:y P:y P:x P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 17 3 1 7 14 4 23 2 23 25 12 24 10 10 8 12 16 5 3 33 16 4 18 26 7 2 13 18 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 -7.114 2.00 113 A 5.58 5.31 4.89 4.35 3.93 3.75 3.71 3.66 3.49 3.20 2.79 2.31 2.27 2.16 2.10 2.06 1.92 1.90 1.87 1.83 1.70 1.70 1.62 1.54 1.42 1.17 1.15 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:z P:x P:x P:y P:x P:x P:x P:x P:z P:z P:x P:y P:y P:x P:y P:y P:x P:x P:z P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 20 27 13 22 26 1 16 18 9 2 25 19 8 12 3 15 22 4 13 14 21 5 7 24 23 11 17 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 O O O O O -7.107 2.00 114 A 9.97 6.38 5.42 4.81 3.48 3.41 3.31 3.27 3.19 3.05 2.77 2.72 1.94 1.87 1.83 1.77 1.71 1.56 1.52 1.50 1.49 1.48 1.40 1.38 1.38 1.30 1.23 1.17 1.17 1.09 1.07 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:z P:x P:z P:z P:y P:y P:y P:z P:x P:y P:z P:y D:xz P:z P:x P:y P:y P:x P:y P:x P:z P:z P:x P:y P:z P:z 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 -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 1.33 1.33 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 12 7 4 17 8 7 14 27 9 25 10 15 24 34 24 10 20 1 26 4 18 20 11 24 2 5 10 21 12 11 16 O O O O O O O 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 -7.026 2.00 115 A 9.56 5.03 4.46 3.81 3.55 3.28 3.09 3.05 2.80 2.74 2.56 2.48 2.44 2.35 2.33 2.26 2.21 1.95 1.91 1.84 1.66 1.59 1.55 1.45 1.43 1.41 1.33 1.29 1.26 1.24 1.19 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:z P:z P:y P:z P:z P:y P:z P:x P:z P:z P:y P:z P:y P:x P:z P:x P:y P:y P:x P:z P:y P:x P:z P:z P:y P:y P:z P:y P:z P:z P:y 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 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 22 1 13 5 2 3 8 6 2 9 24 16 1 27 2 25 8 24 17 10 20 14 7 12 6 1 22 15 20 23 21 5 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.974 2.00 116 A 7.75 6.61 6.11 5.21 4.95 4.22 4.11 3.62 2.51 2.37 2.31 2.21 2.19 2.13 1.98 1.92 1.85 1.80 1.64 1.58 1.56 1.50 1.37 1.34 1.34 1.23 1.18 1.13 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:x P:x P:x P:x P:x P:y P:z P:z P:z P:x P:y P:x P:y P:y P:x P:x P:y P:x P:y P:z P:z P:x P:x P:y P:y P:z P:z P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 25 15 19 16 14 12 23 10 20 7 22 8 4 8 27 19 4 10 24 7 24 3 24 21 15 6 17 7 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 O -6.953 2.00 117 A 10.43 8.30 5.64 4.53 3.80 3.13 3.08 2.96 2.57 2.22 2.16 2.11 2.05 1.93 1.93 1.89 1.86 1.84 1.75 1.60 1.48 1.48 1.40 1.29 1.26 1.24 1.20 1.16 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:z P:z P:y P:y P:y P:x P:y P:z P:z P:x P:y P:z P:x P:x P:x P:y P:z P:x D:xz P:y P:z D:x2-y2 D:xz 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 -2.920 -9.877 -9.877 -2.920 -2.920 -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 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 10 3 14 15 14 26 24 11 14 11 3 18 1 7 2 8 4 23 6 15 16 13 32 8 9 36 34 8 10 26 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 Nb Nb O O O -6.927 2.00 118 A 15.40 10.96 7.56 5.29 4.72 3.59 3.05 3.01 2.34 2.24 2.18 2.00 1.96 1.78 1.63 1.63 1.59 1.54 1.54 1.35 1.32 1.19 1.17 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:y P:z P:x P:z P:x P:z P:z P:y P:y D:yz P:x P:z P:x P:x D:yz P:y P:z P:y 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 -2.920 -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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 20 27 21 7 23 8 27 12 25 23 16 24 21 24 34 16 4 4 27 36 25 15 11 7 14 O O O O O O O O O O O O O O Nb O O O O Nb O O O O O -6.889 2.00 119 A 13.99 11.37 6.07 3.98 3.38 2.96 2.96 2.95 2.86 2.63 2.50 2.48 1.81 1.73 1.53 1.46 1.36 1.32 1.25 1.24 1.22 1.20 1.15 1.15 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 P:z P:y P:y P:z D:yz P:x P:x P:x P:y P:x P:x P:x P:z P:y P:z P:z P:z P:y P:y P:x P:y P:x P:z P:x P:y -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 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 18 26 11 15 33 19 2 15 21 14 26 1 10 10 11 14 21 7 12 17 18 23 4 11 27 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 -6.840 2.00 120 A 7.16 5.43 5.16 4.65 4.13 4.06 3.91 3.84 3.54 3.53 3.21 3.09 2.90 2.86 2.74 2.67 2.64 2.50 2.42 2.06 1.73 1.73 1.56 1.43 1.29 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:z P:x P:y P:x P:x P:y P:z P:x P:x P:y P:y P:x P:z P:z P:x P:y P:y P:y P:z P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 7 14 10 20 23 27 14 15 10 25 11 24 4 12 8 17 3 27 13 16 22 6 23 20 20 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.725 2.00 121 A 13.66 8.69 7.22 6.26 6.04 5.06 3.52 3.46 3.00 2.36 2.14 2.12 1.96 1.74 1.63 1.50 1.39 1.31 1.20 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:z P:z P:z P:z P:z P:y P:z P:y P:y P:x P:z P:z P:z P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 1 22 6 1 13 21 9 17 24 13 3 25 22 6 16 23 20 7 8 12 O O O O O O O O O O O O O O O O O O O O O -6.679 2.00 122 A 13.88 9.95 8.24 7.71 4.56 3.62 3.57 3.37 2.99 2.49 2.36 2.16 1.88 1.63 1.61 1.56 1.52 1.50 1.47 1.45 1.31 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:x P:y P:y P:y P:y P:z P:z P:z P:y P:x P:y P:y P:z P:x P:x P:z D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 0.80 1 2 8 22 24 9 7 2 21 12 2 4 23 5 17 3 16 25 21 7 22 31 O O O O O O O O O O O O O O O O O O O O O Nb -6.642 2.00 123 A 11.65 11.60 8.23 7.61 4.95 4.65 3.30 3.06 2.90 2.47 2.30 2.30 2.01 2.01 1.88 1.82 1.35 1.33 1.26 1.26 1.20 1.13 1.11 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 P:z P:y P:z P:y P:z P:y P:z P:y P:y P:z P:y P:z P:z P:z D:xz P:y D:xz P:y P:z D:xy D:x2-y2 D:xy 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 -2.920 -9.877 -2.920 -9.877 -9.877 -2.920 -2.920 -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 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 23 7 24 8 12 4 1 24 2 3 23 16 20 5 30 27 29 11 25 28 28 32 5 25 O O O O O O O O O O O O O O Nb O Nb O O Nb Nb Nb O O -6.624 2.00 124 A 8.92 5.29 4.60 4.56 4.49 4.43 3.90 3.58 3.43 3.21 3.06 2.67 2.41 2.29 2.03 1.99 1.77 1.74 1.70 1.57 1.41 1.30 1.30 1.24 1.15 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 P:y P:x P:z P:y P:z P:y P:x P:z P:y P:z P:x P:z P:z P:x P:y P:x P:y P:x P:x P:z P:z P:y P:y P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 2 13 6 25 1 22 9 3 16 3 2 1 1 22 21 13 4 6 3 22 19 25 26 21 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 -6.590 2.00 125 A 18.46 14.39 10.18 8.59 3.67 3.48 3.03 2.91 2.53 2.50 2.03 1.82 1.61 1.30 1.26 1.25 1.13 1.06 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:y P:y P:z P:y P:y P:y P:z P:y P:y P:y P:z D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -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 0.80 5 9 17 22 3 21 10 5 24 9 17 14 12 23 8 27 14 35 O O O O O O O O O O O O O O O O O Nb -6.529 2.00 126 A 7.61 6.62 6.39 4.66 4.31 4.11 4.06 4.00 3.11 2.59 2.38 2.22 2.17 2.09 2.02 1.90 1.69 1.69 1.65 1.53 1.34 1.32 1.27 1.26 1.25 1.19 1.17 1.17 1.15 1.14 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 P:y P:x P:y P:x P:x P:x P:z P:z P:z P:z P:x P:y P:y P:x P:x P:z P:y P:y P:y P:z P:x P:z P:z P:y P:y P:x P:x P:z 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 21 11 17 5 15 10 26 18 21 12 13 22 24 19 14 17 4 14 9 14 6 15 23 8 18 8 21 10 22 25 6 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.471 2.00 127 A 10.62 9.44 7.53 6.88 5.43 4.70 4.15 3.23 3.22 2.98 2.15 1.82 1.61 1.55 1.50 1.34 1.28 1.20 1.18 1.15 1.10 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 P:x P:x P:z P:y P:z P:y P:z P:x P:z P:z P:z P:y P:y P:z P:y P:x P:y P:y P:z 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 15 12 4 17 18 26 4 22 3 21 24 17 27 14 16 8 12 10 15 25 13 22 O O O O O O O O O O O O O O O O O O O O O O O -6.456 2.00 128 A 17.24 16.38 16.21 5.95 5.32 2.36 2.04 1.90 1.75 1.75 1.73 1.68 1.60 1.59 1.36 1.32 1.30 1.28 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:z P:y P:y P:x P:x P:z P:y P:z P:z P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 6 13 5 3 13 12 5 4 2 8 1 24 21 3 6 6 23 O O O O O O O O O O O O O O O O O O -6.369 2.00 129 A 14.39 12.88 9.79 8.93 7.99 5.13 5.07 4.89 4.44 2.75 2.64 2.64 2.41 2.32 2.28 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:z P:y P:x P:x P:z P:y P:y P:x P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 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 12 21 3 24 8 4 4 21 3 24 6 8 13 24 8 O O O O O O O O O O O O O O O O O -6.341 2.00 130 A 7.51 6.29 5.62 5.58 5.38 3.98 3.89 3.63 3.43 2.73 2.71 2.67 2.50 2.44 2.16 2.15 2.09 1.94 1.83 1.67 1.67 1.65 1.44 1.42 1.41 1.30 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:y P:y P:z P:y P:z P:x P:z P:x P:z P:y P:x P:y P:z P:x P:x P:x P:x P:y P:y P:x P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 3 20 27 23 17 19 3 9 7 16 4 6 25 5 27 7 22 4 26 3 12 20 12 18 17 11 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 -6.249 2.00 131 A 8.97 8.23 5.55 5.33 4.41 4.06 3.99 3.95 3.85 3.78 3.40 3.25 2.91 2.80 2.32 2.32 2.29 2.08 1.64 1.56 1.53 1.52 1.45 1.39 1.36 1.26 1.21 1 1 1 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:z P:x P:z P:z P:y P:z P:x P:z P:x P:z P:y P:y P:x P:z P:z P:z P:y P:y P:z P:y P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 12 21 14 22 10 8 24 8 4 4 26 7 10 3 3 23 12 23 18 1 26 11 15 14 22 22 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 -6.239 2.00 132 A 6.13 5.70 5.25 4.84 4.79 3.78 3.72 3.15 3.13 3.05 3.00 2.86 2.80 2.63 2.50 2.17 2.12 2.07 1.96 1.92 1.89 1.66 1.62 1.60 1.31 1.30 1.30 1.26 1.20 1.07 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:x P:z P:z P:z P:y P:x P:y P:x P:x P:x P:z P:x P:x P:y P:x P:z P:y P:y P:x P:x P:x P:x P:x P:z P:y P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 6 24 15 13 11 20 18 4 27 21 3 25 22 26 3 12 18 18 5 26 19 8 4 27 16 24 8 16 14 17 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.176 2.00 133 A 14.28 13.76 12.84 5.90 5.33 4.14 3.88 3.10 2.52 1.80 1.59 1.45 1.41 1.31 1.29 1.29 1.24 1.18 1.17 1.12 1.07 1.04 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:z P:y P:y P:x P:y P:y P:y P:x P:z P:y P:y P:y P:y P:y P:x 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 -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 19 20 27 19 22 9 19 24 5 21 15 27 8 23 10 26 14 11 22 8 27 20 O O O O O O O O O O O O O O O O O O O O O O -6.134 2.00 134 A 20.76 12.53 7.63 7.49 6.06 2.91 2.65 2.64 2.28 2.00 1.87 1.83 1.76 1.62 1.59 1.51 1.49 1.41 1.38 1.36 1.34 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 P:z P:y P:x P:x P:x P:z P:z D:xz P:y P:y P:x P:x P:y P:z P:y P:y D:xy D:x2-y2 P:x P:x P:y P:y P:x -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 -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 0.80 0.80 1.33 1.33 1.33 1.33 1.33 15 11 16 25 11 11 12 34 26 4 2 1 18 3 25 16 36 36 14 7 23 7 23 O O O O O O O Nb O O O O O O O O Nb Nb O O O O O -6.118 2.00 135 A 19.49 7.15 5.44 5.01 4.61 4.30 4.28 3.91 3.11 2.62 2.21 2.14 2.08 1.79 1.71 1.66 1.64 1.64 1.63 1.41 1.38 1.37 1.33 1.24 1.13 -1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:x P:y P:z P:x P:x P:z P:x P:y P:z P:x P:x P:y P:y P:x P:y P:x P:x P:x P:z P:x P:x 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 -9.877 10.312 -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 0.00 1.33 22 10 14 18 26 9 12 14 4 21 4 25 7 10 15 16 17 5 3 6 22 11 8 23 23 22 13 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 -5.957 2.00 136 A 11.69 8.94 6.86 5.53 5.15 5.00 4.76 3.80 3.28 3.14 3.09 2.79 2.56 2.37 2.17 2.08 1.98 1.76 1.74 1.51 1.47 1.44 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 P:x P:y P:x P:x P:y P:z P:y P:x P:y P:x P:z P:y P:x P:y P:z P:y P:z P:x P:y P:z P:x P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 17 17 18 9 17 14 9 4 26 26 8 7 10 10 24 12 10 12 23 23 22 24 15 O O O O O O O O O O O O O O O O O O O O O O O O -5.884 2.00 137 A 11.97 10.25 7.22 6.06 5.43 5.05 4.01 2.94 2.91 2.81 2.37 2.36 2.28 1.97 1.94 1.73 1.64 1.62 1.49 1.46 1.43 1.26 1.23 1.17 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:y P:y P:y P:y P:y P:x P:x P:x P:y P:z P:z P:z P:y P:x P:x P:z P:z P:z P:x P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 14 12 14 11 4 26 18 15 10 25 4 8 24 15 9 7 16 1 23 21 18 15 24 2 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 -5.870 2.00 138 A 22.97 16.97 10.70 5.67 5.67 5.65 5.64 2.91 2.68 2.56 2.16 1.54 1.35 1.32 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:y P:x P:x P:x P:x P:y P:x P:x P:x P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 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 18 26 26 17 11 15 27 20 26 1 17 2 18 24 7 8 O O O O O O O O O O O O O O O O O -5.780 2.00 139 A 11.29 10.11 9.79 8.24 7.56 5.36 4.51 4.50 4.16 2.95 2.39 2.08 1.98 1.85 1.79 1.53 1.30 1.20 1.16 1.16 1.14 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:x P:x P:y P:y P:x P:x P:y P:x P:x P:z P:x P:y P:x P:y P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 9 7 17 5 4 15 26 23 12 16 1 5 8 24 12 11 22 19 14 1 21 26 O O O O O O O O O O O O O O O O O O O O O O O -5.778 2.00 140 A 14.39 11.65 9.69 8.31 6.90 5.70 5.16 3.46 3.03 2.93 2.83 2.72 2.70 2.58 2.10 1.52 1.34 1.31 1.23 1.10 1.05 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:z P:y P:z P:y P:z P:y P:z P:x P:z P:y P:z P:z P:x P:y P:z P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 2 1 26 24 8 7 7 18 2 17 25 10 1 12 11 14 26 9 4 14 O O O O O O O O O O O O O O O O O O O O O -5.665 2.00 141 A 23.75 19.46 6.07 4.57 4.17 2.97 2.96 2.95 2.17 2.16 1.98 1.97 1.88 1.83 1.48 1.46 1.43 1.35 1.28 1.28 1.25 1.13 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:y P:x P:y P:y P:y P:y P:z P:y P:y P:z P:z P:y P:z P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 18 26 24 8 26 11 7 14 15 23 10 4 12 26 18 16 2 15 23 10 25 8 O O O O O O O O O O O O O O O O O O O O O O -5.633 2.00 142 A 24.14 13.82 11.70 11.70 8.51 7.55 2.95 2.22 1.90 1.77 1.38 1.29 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:y P:x P:y P:z P:y P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 11 11 27 20 20 15 27 27 19 19 18 O O O O O O O O O O O O -5.528 2.00 143 A 24.39 19.99 10.87 7.97 7.96 4.85 4.51 3.83 2.74 2.26 2.10 1.93 1.77 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:x P:x P:y P:z P:y 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 1.33 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 15 27 20 20 15 26 15 27 11 27 18 18 O O O O O O O O O O O O O -5.514 2.00 144 A 26.23 21.39 12.18 11.23 6.23 4.10 2.49 1.73 1.43 1.37 1.14 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:y P:x P:x P:x P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 19 15 11 11 19 27 11 18 18 20 17 O O O O O O O O O O O -0.349 0.00 145 A 14.79 13.08 8.63 7.08 5.80 5.46 5.34 4.80 3.43 2.44 2.36 2.02 2.00 1.49 1.28 1.19 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:x2-y2 D:yz D:x2-y2 D:xy D:xz D:xz P:z P:z P:z D:z2 P:y P:y D:xy D:yz P:y -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 -9.877 -2.920 -2.920 -9.877 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 1.33 0.80 0.80 1.33 30 28 28 29 32 32 32 29 12 24 23 29 4 8 30 28 7 Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O O Nb Nb O -0.342 0.00 146 A 18.85 9.46 8.34 7.97 5.81 4.20 3.51 3.28 3.04 2.78 2.63 2.42 1.99 1.74 1.71 1.66 1.41 1.33 1.26 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xz D:yz D:xz D:z2 D:xz P:x P:x D:z2 P:x D:xy D:yz D:xz P:x P:y D:xy D:x2-y2 D:xy D:xy D:x2-y2 D:xz P:y -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 35 29 31 30 35 35 5 2 31 1 28 32 31 9 4 32 28 35 30 35 32 7 Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O -0.162 0.00 147 A 13.51 10.14 7.52 5.04 4.78 4.62 4.43 4.01 3.36 2.94 2.78 1.85 1.75 1.71 1.45 1.40 1.25 1.15 1.12 1 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:xy D:x2-y2 D:xy D:xz D:x2-y2 D:xz P:x D:z2 D:yz D:xy P:z P:y P:x P:z D:yz D:xy -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 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 29 31 30 32 32 28 32 28 31 5 31 35 31 12 4 9 10 29 33 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O O O Nb Nb -0.094 0.00 148 A 13.48 12.00 7.02 6.32 5.03 4.59 4.35 3.20 3.01 2.46 2.06 1.80 1.68 1.65 1.51 1.49 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 D:yz D:yz D:xz D:z2 D:yz D:z2 D:yz D:xz D:x2-y2 D:x2-y2 D:xy P:z D:z2 D:yz D:xz D:yz P:z -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 3.276 -2.920 3.276 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.00 0.80 0.00 1.33 32 29 29 32 34 29 30 32 28 36 32 16 36 32 30 29 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O 0.027 0.00 149 A 12.65 11.16 5.63 5.17 4.68 2.75 2.68 2.15 1.98 1.94 1.76 1.68 1.65 1.64 1.57 1.53 1.46 1.27 1.22 1.20 1.11 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:z2 D:xz D:yz D:x2-y2 D:yz D:yz D:z2 D:xy P:y D:z2 D:x2-y2 P:z D:yz D:xz P:z D:yz P:z D:xz P:y -2.920 -2.920 -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 -9.877 -2.920 -9.877 -2.920 -9.877 0.80 0.80 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 1.33 0.80 1.33 0.80 1.33 29 32 32 29 35 28 33 30 29 32 9 35 36 16 34 32 2 31 23 31 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb O Nb O Nb O 0.102 0.00 150 A 15.06 11.05 9.07 4.51 3.16 3.08 2.57 2.45 2.43 2.41 2.37 2.32 1.95 1.58 1.54 1.53 1.50 1.29 1.21 1.08 1.00 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 D:xy D:x2-y2 D:xz D:yz P:x D:x2-y2 D:xz D:xy D:xy D:yz D:xy D:x2-y2 D:yz S P:x D:z2 P:y D:xz D:x2-y2 D:yz P:z -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -2.920 -2.920 -3.979 -9.877 -2.920 -9.877 3.276 3.276 -2.920 -9.877 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 1.00 1.33 0.80 1.33 0.00 0.00 0.80 1.33 29 29 32 35 16 35 34 35 29 33 32 31 31 33 25 35 3 32 29 32 15 Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb O 0.127 0.00 151 A 17.17 9.41 7.36 6.17 4.99 3.89 3.36 2.35 2.20 2.07 1.89 1.80 1.69 1.61 1.61 1.58 1.47 1.14 1.08 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 D:xz D:xy D:x2-y2 D:yz D:xy D:xz P:x D:xy P:x D:xz D:x2-y2 D:xz D:x2-y2 P:z P:y P:y D:z2 D:xy D:z2 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 3.276 -2.920 -9.877 -9.877 -9.877 -2.920 3.276 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.00 0.80 1.33 1.33 1.33 0.80 0.00 0.80 32 29 29 32 32 35 25 36 16 34 36 32 32 3 25 11 32 29 35 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O O O Nb Nb Nb 0.189 0.00 152 A 16.03 10.53 7.22 7.10 5.95 4.70 4.36 4.32 3.47 2.14 2.10 2.08 2.04 1.99 1.93 1.61 1.60 1.42 1.22 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 D:xz D:xz D:x2-y2 D:xy D:xy D:x2-y2 P:x P:x D:xz P:z D:xz D:xz D:yz D:yz D:xy D:x2-y2 D:xz P:y D:yz -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 3.276 -9.877 -2.920 -2.920 -2.920 -2.920 3.276 3.276 3.276 -9.877 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 0.80 0.80 0.80 0.00 0.00 0.00 1.33 0.80 29 30 32 32 28 28 1 2 29 23 28 32 30 29 32 32 30 7 32 Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb Nb Nb O Nb 0.274 0.00 153 A 10.13 7.91 4.05 3.84 3.76 3.68 3.63 3.19 3.17 3.11 2.78 2.67 2.65 2.44 2.26 2.20 2.12 1.75 1.72 1.70 1.68 1.44 1.37 1.18 1.11 1.00 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 3 1 3 1 1 1 2 2 2 D:yz D:yz D:xz D:yz D:yz D:yz D:z2 D:z2 D:xz P:y S D:z2 S P:z D:x2-y2 D:xy P:y S D:xy S D:xz D:xy D:x2-y2 S S D:xz -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 0.995 -2.920 0.995 -9.877 -2.920 -2.920 -9.877 0.995 -2.920 0.995 -2.920 -2.920 -2.920 -3.979 -3.979 3.276 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.00 1.33 0.80 0.80 1.33 0.00 0.80 0.00 0.80 0.80 0.80 1.00 1.00 0.00 29 31 31 32 33 35 29 32 32 9 29 31 32 24 32 31 8 28 32 30 30 28 33 36 34 31 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.367 0.00 154 A 16.89 16.39 15.27 14.65 14.31 14.30 -13.18 -13.13 9.34 5.90 5.74 5.59 4.88 4.86 4.39 -3.41 -3.40 1.63 1.13 1.12 3 3 3 3 3 3 2 2 3 2 2 2 2 2 2 3 3 2 4 4 S S 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 0.995 -3.979 -3.979 0.995 -3.979 -3.979 -3.979 -3.979 -3.979 -3.979 0.995 0.995 -3.979 10.602 10.602 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 30 28 31 36 34 35 32 29 33 36 35 34 30 31 28 29 32 33 29 32 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.502 0.00 155 A 10.26 8.79 8.33 8.08 7.57 7.57 6.61 6.28 6.10 5.86 5.63 3.98 3.89 -2.95 2.86 -2.64 -2.43 -1.96 1.81 1.79 -1.70 1.55 1.54 1.38 -1.25 -1.23 -1.12 -1.12 1.11 -1.04 2 2 3 2 3 2 3 2 3 3 1 2 3 2 1 2 2 2 2 1 2 1 1 2 2 2 2 2 1 2 S S S S S S S S S S D:yz S S P:z D:yz P:z P:z P:z D:yz P:y P:z D:z2 P:z D:yz P:y P:y P:z P:z D:yz P:z -3.979 -3.979 0.995 -3.979 0.995 -3.979 0.995 -3.979 0.995 0.995 -2.920 -3.979 0.995 -0.233 -2.920 -0.233 -0.233 -0.233 3.276 -9.877 -0.233 -2.920 -9.877 3.276 -0.233 -0.233 -0.233 -0.233 -2.920 -0.233 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.80 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.80 0.00 30 29 30 32 34 28 29 34 28 32 28 36 36 28 30 30 32 29 28 6 34 30 13 30 29 30 35 36 34 31 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 Nb Nb Nb Nb Nb 0.506 0.00 156 A 18.10 14.21 10.21 7.84 7.26 6.56 5.60 4.60 4.40 4.30 3.52 -1.84 1.74 1.55 1.24 -1.16 -1.11 1.10 1.09 -1.08 -1.02 3 3 2 3 2 2 3 3 3 2 2 2 1 1 1 2 2 1 1 2 2 S S S S S S S S S S S P:y D:yz D:xz D:xy P:y P:z D:x2-y2 D:xy P:y P:y 0.995 0.995 -3.979 0.995 -3.979 -3.979 0.995 0.995 0.995 -3.979 -3.979 -0.233 -2.920 -2.920 -2.920 -0.233 -0.233 -2.920 -2.920 -0.233 -0.233 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.00 36 34 36 28 34 28 30 31 33 30 31 30 33 33 35 34 28 35 33 29 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.564 0.00 157 A 18.93 16.05 10.17 9.21 9.16 8.61 6.52 -4.19 3.97 3.85 -3.72 3.29 2.36 2.11 -1.93 1.93 -1.82 1.79 -1.77 -1.76 -1.72 1.48 1.41 1.30 1.23 1.18 2 3 3 1 2 2 3 2 1 1 2 2 1 1 2 1 2 1 2 2 2 2 1 1 1 2 S S S D:xz S S S P:x D:xy D:x2-y2 P:x D:xz P:x P:x P:x D:x2-y2 P:x D:xy P:x P:x P:x D:xy D:xz D:yz P:x D:x2-y2 -3.979 0.995 0.995 -2.920 -3.979 -3.979 0.995 -0.233 -2.920 -2.920 -0.233 3.276 -9.877 -9.877 -0.233 -2.920 -0.233 -2.920 -0.233 -0.233 -0.233 3.276 -2.920 -2.920 -9.877 3.276 1.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.80 0.80 0.00 0.00 1.33 1.33 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.00 35 35 33 28 33 31 31 35 30 30 31 28 6 13 28 35 30 31 33 32 29 30 30 28 22 30 Nb 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 0.643 0.00 158 A 10.84 7.94 7.49 6.06 5.81 4.22 3.61 2.80 2.56 2.18 2.10 1.99 1.87 1.86 1.86 1.84 1.46 1.45 1.35 1.15 1.10 1.07 1.00 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 D:xz D:x2-y2 D:xy D:xz D:xz P:x P:x D:xz D:yz P:z P:z D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:xz D:xz D:x2-y2 D:xy D:xy D:yz D:xy -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 3.276 -2.920 -9.877 -9.877 3.276 3.276 -2.920 -2.920 -2.920 3.276 3.276 -2.920 -2.920 -2.920 3.276 -2.920 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 1.33 0.00 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.80 0.00 0.80 28 30 30 31 35 13 6 28 28 21 3 30 30 35 32 35 31 35 31 31 29 35 28 Nb Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.653 0.00 159 A 8.61 8.10 7.97 6.53 5.65 5.54 4.95 4.07 3.30 3.22 2.64 2.26 2.12 1.96 1.75 1.59 1.59 1.58 1.46 1.45 1.37 1.32 1.26 -1.22 1.21 1.15 2 1 2 1 1 1 3 3 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 S D:yz S D:yz D:yz D:x2-y2 S S D:xz D:xz P:z P:y D:z2 D:xz P:z D:z2 P:y D:yz D:z2 D:yz D:xy D:xz D:xz P:z D:yz S -3.979 -2.920 -3.979 -2.920 -2.920 -2.920 0.995 0.995 -2.920 -2.920 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 3.276 -2.920 3.276 -2.920 -2.920 3.276 -0.233 3.276 -3.979 1.00 0.80 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.00 34 34 36 28 30 36 34 36 34 36 13 6 30 28 15 28 11 28 36 30 36 30 36 36 34 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.744 0.00 160 A 11.38 11.12 10.72 9.50 7.77 7.41 7.18 5.23 4.64 4.31 3.28 -3.18 -2.89 2.57 2.36 2.32 2.05 -2.05 -2.03 -1.98 -1.95 -1.79 1.74 1.72 1.71 1.68 -1.44 -1.44 1.43 -1.34 -1.33 1.33 -1.30 -1.29 1.29 -1.27 -1.26 1.23 1.07 1.01 2 2 2 2 3 1 3 3 1 3 1 2 2 2 1 1 1 2 2 2 2 2 1 3 1 1 2 2 2 2 2 1 3 3 1 2 2 1 1 1 S S S S S D:yz S S D:xz S D:xy P:y P:y S D:z2 D:xz D:x2-y2 S S D:yz D:xy P:y D:z2 S D:xy D:yz D:yz P:z D:yz P:y D:xy P:y S S D:yz P:z P:y D:xy D:xz D:xy -3.979 -3.979 -3.979 -3.979 0.995 -2.920 0.995 0.995 -2.920 0.995 -2.920 -0.233 -0.233 -3.979 -2.920 -2.920 -2.920 -3.979 -3.979 3.276 3.276 -0.233 -2.920 0.995 -2.920 -2.920 3.276 -0.233 3.276 -0.233 3.276 -9.877 0.995 0.995 -2.920 -0.233 -0.233 -2.920 -2.920 -2.920 1.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.80 0.80 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 32 28 29 30 32 33 29 28 33 30 33 28 30 31 33 32 34 36 34 32 29 36 28 31 29 36 29 28 28 34 32 26 36 34 29 30 35 32 30 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 O Nb Nb Nb Nb Nb Nb Nb Nb 0.803 0.00 161 A 11.04 4.89 4.88 3.54 3.44 3.38 2.82 2.51 2.33 2.29 2.20 2.17 2.03 1.98 1.95 1.84 1.68 1.60 1.57 1.53 1.45 1.43 1.40 1.31 1.25 1.24 1.23 1.21 1.20 1.18 1.18 1.06 1 1 1 1 1 1 1 2 1 1 2 3 1 2 2 1 1 3 1 1 1 1 1 2 1 1 2 1 1 2 1 2 D:xz D:xz D:xy D:yz D:yz D:yz D:x2-y2 S D:xz D:xz D:xz S P:z D:xz S P:y D:yz S D:z2 P:z P:z D:z2 P:z D:yz P:y D:x2-y2 D:z2 P:y D:yz D:xz D:xz D:xy -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 -2.920 3.276 0.995 -9.877 3.276 -3.979 -9.877 -2.920 0.995 -2.920 -9.877 -9.877 -2.920 -9.877 3.276 -9.877 -2.920 3.276 -9.877 -2.920 3.276 -2.920 3.276 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.00 0.00 1.33 0.00 1.00 1.33 0.80 0.00 0.80 1.33 1.33 0.80 1.33 0.00 1.33 0.80 0.00 1.33 0.80 0.00 0.80 0.00 34 31 36 36 28 30 36 30 32 35 31 30 15 34 28 11 31 28 28 13 21 30 20 28 6 31 30 27 29 32 28 36 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb O O Nb O Nb O Nb Nb O Nb Nb Nb Nb 0.811 0.00 162 A 12.10 10.84 8.05 8.00 7.69 6.98 6.25 5.49 5.31 5.20 -4.18 3.87 2.75 -2.69 -2.44 -2.27 -1.83 1.81 1.80 1.70 1.69 -1.63 1.63 -1.55 1.54 1.49 1.49 1.42 1.39 -1.33 1.23 -1.16 -1.07 2 2 2 3 2 1 1 3 3 3 2 1 1 3 2 2 2 1 1 1 2 2 2 2 1 3 3 2 1 2 1 2 2 S S S S S D:yz D:x2-y2 S S S P:y D:xy D:yz S P:y P:x D:x2-y2 P:y D:z2 P:y D:x2-y2 S S P:z D:xz S S S D:x2-y2 S P:z S D:x2-y2 -3.979 -3.979 -3.979 0.995 -3.979 -2.920 -2.920 0.995 0.995 0.995 -0.233 -2.920 -2.920 0.995 -0.233 -0.233 3.276 -9.877 -2.920 -9.877 3.276 -3.979 -3.979 -0.233 -2.920 0.995 0.995 -3.979 -2.920 -3.979 -9.877 -3.979 3.276 1.00 1.00 1.00 0.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.80 1.33 0.00 1.00 1.00 0.00 0.80 0.00 0.00 1.00 0.80 1.00 1.33 1.00 0.00 33 35 36 35 34 33 31 36 33 34 34 31 31 31 36 35 29 21 33 26 34 31 29 36 31 29 32 32 33 28 18 30 32 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 Nb Nb O Nb Nb 0.837 0.00 163 A 11.51 10.61 9.78 8.39 5.94 5.84 2.79 2.74 2.69 2.33 2.22 2.19 -2.10 2.04 -1.88 1.71 1.52 1.36 1.35 1.32 1.21 -1.07 1.00 2 2 1 1 3 3 1 1 1 2 2 2 2 1 2 1 1 2 2 1 3 2 1 S S D:yz D:xz S S D:xy P:z P:y D:xz D:yz S P:z D:xz P:y D:xz D:z2 S D:xz D:yz S P:z D:xy -3.979 -3.979 -2.920 -2.920 0.995 0.995 -2.920 -9.877 -9.877 3.276 3.276 -3.979 -0.233 -2.920 -0.233 -2.920 -2.920 -3.979 3.276 -2.920 0.995 -0.233 -2.920 1.00 1.00 0.80 0.80 0.00 0.00 0.80 1.33 1.33 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.80 1.00 0.00 0.80 0.00 0.00 0.80 30 28 36 34 30 28 36 20 27 34 36 34 28 31 30 35 34 36 35 34 34 35 34 Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.909 0.00 164 A 11.48 8.15 7.04 6.12 5.12 4.54 4.52 4.27 4.19 3.66 2.49 -2.31 2.21 1.94 1.92 1.84 1.80 1.74 1.69 1.61 -1.60 -1.46 1.40 1.36 1.33 -1.25 -1.25 -1.25 -1.22 1.22 1.16 1.13 1.12 -1.10 -1.09 1.09 1.06 -1.03 1.00 2 3 3 1 2 2 2 3 3 1 3 2 1 1 1 2 1 1 1 1 2 2 2 1 1 2 2 2 2 1 1 1 1 2 2 1 1 2 1 S S S D:xz S S S S S D:xy S P:x D:yz D:yz P:x S D:x2-y2 D:yz D:xy D:x2-y2 P:x P:y D:yz D:xy D:z2 S S P:x P:x D:x2-y2 P:x D:xz D:x2-y2 P:x P:y D:xz D:x2-y2 P:x P:z -3.979 0.995 0.995 -2.920 -3.979 -3.979 -3.979 0.995 0.995 -2.920 0.995 -0.233 -2.920 -2.920 -9.877 -3.979 -2.920 -2.920 -2.920 -2.920 -0.233 -0.233 3.276 -2.920 -2.920 -3.979 -3.979 -0.233 -0.233 -2.920 -9.877 -2.920 -2.920 -0.233 -0.233 -2.920 -2.920 -0.233 -9.877 1.00 0.00 0.00 0.80 1.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 1.33 1.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.80 1.00 1.00 0.00 0.00 0.80 1.33 0.80 0.80 0.00 0.00 0.80 0.80 0.00 1.33 33 33 35 28 35 29 32 32 29 30 31 33 30 32 6 31 29 36 35 34 32 28 30 31 30 28 30 31 35 31 13 32 33 36 30 31 30 29 13 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 Nb Nb Nb Nb Nb O 0.931 0.00 165 A 11.74 11.61 11.01 8.77 6.88 3.87 3.74 -3.68 3.62 3.60 3.50 2.76 2.67 2.43 2.42 -2.30 -2.20 -1.83 1.81 -1.70 1.68 1.68 1.65 1.60 1.28 1.24 1.11 1.07 -1.02 1.02 2 3 2 2 1 2 2 2 1 1 1 3 1 3 3 2 2 2 1 2 2 1 3 2 2 1 1 1 2 1 S S S S D:xy S S P:x D:x2-y2 D:yz D:xz S P:y S S S S P:x D:x2-y2 P:x D:x2-y2 D:xy S D:xy D:xz D:x2-y2 D:xz D:z2 P:x D:yz -3.979 0.995 -3.979 -3.979 -2.920 -3.979 -3.979 -0.233 -2.920 -2.920 -2.920 0.995 -9.877 0.995 0.995 -3.979 -3.979 -0.233 -2.920 -0.233 3.276 -2.920 0.995 3.276 3.276 -2.920 -2.920 -2.920 -0.233 -2.920 1.00 0.00 1.00 1.00 0.80 1.00 1.00 0.00 0.80 0.80 0.80 0.00 1.33 0.00 0.00 1.00 1.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.80 0.00 0.80 33 31 31 35 35 32 29 35 35 33 35 35 3 29 32 30 28 28 33 30 35 36 33 35 35 34 34 33 33 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 Nb Nb Nb 0.960 0.00 166 A 9.88 9.74 9.54 9.45 7.23 6.84 4.75 3.46 3.44 3.05 3.04 2.90 2.44 -2.26 2.01 -1.93 1.87 1.74 1.64 -1.56 1.55 1.49 1.44 1.43 1.22 1.12 1.04 1.00 3 2 2 3 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 2 3 3 2 1 1 1 1 2 S S S S D:yz D:yz D:xz D:xz D:x2-y2 D:x2-y2 S S P:y P:z P:z P:y D:z2 D:z2 P:z P:z S S D:yz D:xz P:z D:xy D:yz D:x2-y2 0.995 -3.979 -3.979 0.995 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -3.979 -3.979 -9.877 -0.233 -9.877 -0.233 -2.920 -2.920 -9.877 -0.233 0.995 0.995 3.276 -2.920 -9.877 -2.920 -2.920 3.276 0.00 1.00 1.00 0.00 0.80 0.80 0.80 0.00 0.80 0.80 1.00 1.00 1.33 0.00 1.33 0.00 0.80 0.80 1.33 0.00 0.00 0.00 0.00 0.80 1.33 0.80 0.80 0.00 36 36 34 34 36 34 33 33 34 36 28 30 27 36 20 34 36 34 16 33 28 30 36 32 17 33 29 34 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb 1.067 0.00 167 A 9.48 8.06 6.62 4.75 3.84 -3.79 3.13 3.13 2.88 2.87 2.56 2.54 2.00 1.94 1.92 1.92 1.86 1.81 1.73 1.71 1.65 1.65 1.63 1.62 1.58 1.57 1.38 1.36 -1.34 1.32 1.09 1.09 1.07 1.04 2 3 3 2 1 2 1 2 1 2 2 1 2 1 1 2 2 1 3 2 1 1 1 2 3 2 2 1 3 1 1 2 1 1 S S S S D:yz P:x D:x2-y2 S D:xy S S D:yz S D:z2 D:xy D:yz S D:x2-y2 S D:x2-y2 D:x2-y2 D:yz D:xz S S S D:x2-y2 D:xz S D:z2 P:y D:yz D:x2-y2 P:y -3.979 0.995 0.995 -3.979 -2.920 -0.233 -2.920 -3.979 -2.920 -3.979 -3.979 -2.920 -3.979 -2.920 -2.920 3.276 -3.979 -2.920 0.995 3.276 -2.920 -2.920 -2.920 -3.979 0.995 -3.979 3.276 -2.920 0.995 -2.920 -9.877 3.276 -2.920 -9.877 1.00 0.00 0.00 1.00 0.80 0.00 0.80 1.00 0.80 1.00 1.00 0.80 1.00 0.80 0.80 0.00 1.00 0.80 0.00 0.00 0.80 0.80 0.80 1.00 0.00 1.00 0.00 0.80 0.00 0.80 1.33 0.00 0.80 1.33 31 31 33 33 28 33 34 36 33 34 35 36 30 30 35 30 28 31 36 28 30 30 33 32 34 29 30 35 35 34 17 28 36 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 Nb Nb Nb Nb Nb Nb O Nb Nb O 1.093 0.00 168 A 22.05 19.95 10.83 5.26 4.77 2.71 2.67 2.61 2.58 2.24 -2.24 2.13 1.97 1.89 1.83 1.75 -1.63 -1.60 -1.59 -1.58 1.50 1.47 1.36 1.32 -1.25 1.18 1.18 1.16 1.01 2 2 3 2 2 3 2 2 1 2 2 1 3 1 4 3 2 2 2 2 3 2 1 2 2 1 2 1 1 S S S S S S S S D:x2-y2 S P:x D:yz S D:yz S S S S D:xy P:y S D:yz D:x2-y2 D:xy D:xy D:xz D:yz D:xy P:y -3.979 -3.979 0.995 -3.979 -3.979 0.995 -3.979 -3.979 -2.920 -3.979 -0.233 -2.920 0.995 -2.920 10.602 0.995 -3.979 -3.979 3.276 -0.233 0.995 3.276 -2.920 3.276 3.276 -2.920 3.276 -2.920 -9.877 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 1.33 31 35 35 30 28 31 29 32 30 33 31 28 33 30 31 30 34 36 31 35 28 28 28 35 28 35 30 32 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 Nb Nb Nb O 1.155 0.00 169 A 12.47 11.36 10.89 9.54 8.90 8.40 3.68 3.66 3.03 -2.60 2.57 -2.43 -2.06 1.85 1.79 -1.42 -1.34 -1.20 1.18 1.16 1.11 1.08 1.07 1.02 2 2 1 3 1 3 1 1 1 2 1 3 3 2 1 2 2 2 3 2 1 1 1 1 S S D:xz S D:xz S D:yz P:z D:x2-y2 P:z P:z S S D:xz D:xy S S P:y S D:xz D:x2-y2 D:xz D:x2-y2 D:yz -3.979 -3.979 -2.920 0.995 -2.920 0.995 -2.920 -9.877 -2.920 -0.233 -9.877 0.995 0.995 3.276 -2.920 -3.979 -3.979 -0.233 0.995 3.276 -2.920 -2.920 -2.920 -2.920 1.00 1.00 0.80 0.00 0.80 0.00 0.80 1.33 0.80 0.00 1.33 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 28 30 31 28 35 30 31 21 31 28 3 32 29 31 35 32 29 30 36 35 35 32 36 30 Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 1.181 0.00 170 A 4.82 4.73 4.32 4.19 3.19 3.03 2.88 2.79 2.61 2.47 2.46 2.14 2.02 1.74 1.71 1.68 1.65 1.58 1.55 1.50 1.48 1.46 1.39 1.37 -1.37 1.35 1.35 1.30 1.28 1.20 1.18 1.15 1.15 1.02 -1.01 1.00 1 1 1 1 1 1 1 3 1 1 1 1 1 3 2 1 2 1 1 1 1 1 2 2 2 3 1 2 1 1 1 3 2 1 3 1 D:xy D:yz D:x2-y2 D:yz D:xy D:xy D:x2-y2 S D:x2-y2 D:xz D:x2-y2 D:xy D:z2 S D:x2-y2 D:yz S P:y D:z2 D:xz P:y P:y D:xy S P:x S D:xz D:yz D:xz D:xz P:y S D:yz D:z2 S D:yz -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 0.995 -2.920 -2.920 -2.920 -2.920 -2.920 0.995 3.276 -2.920 -3.979 -9.877 -2.920 -2.920 -9.877 -9.877 3.276 -3.979 -0.233 0.995 -2.920 3.276 -2.920 -2.920 -9.877 0.995 3.276 -2.920 0.995 -2.920 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.80 1.00 1.33 0.80 0.80 1.33 1.33 0.00 1.00 0.00 0.00 0.80 0.00 0.80 0.80 1.33 0.00 0.00 0.80 0.00 0.80 31 33 33 36 33 35 31 33 35 31 34 29 34 30 33 30 30 17 33 36 3 21 31 33 33 34 32 30 34 35 23 36 33 32 31 34 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb 1.234 0.00 171 A 9.03 5.10 4.01 3.41 3.31 3.06 3.04 2.92 2.72 2.31 2.23 2.18 2.12 2.04 1.88 1.86 1.60 1.37 1.35 1.24 1.22 1.10 1.09 1.04 1.01 1 1 1 1 2 2 1 1 1 2 1 1 2 3 3 2 1 1 1 1 1 1 2 2 1 D:xz D:xz D:xz D:yz D:xz D:xz D:xy D:xz D:xy S P:z D:z2 S S S D:xz D:x2-y2 D:x2-y2 P:x P:z D:z2 P:z P:x D:x2-y2 D:xz -2.920 -2.920 -2.920 -2.920 3.276 3.276 -2.920 -2.920 -2.920 -3.979 -9.877 -2.920 -3.979 0.995 0.995 3.276 -2.920 -2.920 -9.877 -9.877 -2.920 -9.877 -0.233 3.276 -2.920 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.80 1.00 1.33 0.80 1.00 0.00 0.00 0.00 0.80 0.80 1.33 1.33 0.80 1.33 0.00 0.00 0.80 33 35 36 34 35 33 33 28 30 34 17 33 36 34 36 28 34 30 12 3 36 11 32 30 31 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb 1.318 0.00 172 A 7.56 5.11 4.37 3.85 3.29 3.11 2.80 2.57 2.56 2.46 2.35 2.31 2.28 2.27 1.80 1.65 1.65 1.63 1.58 1.58 1.54 1.28 1.19 1.15 1.15 1.13 1.12 1.07 1.05 1.04 1.02 1.01 1.00 1 1 1 1 1 2 1 2 1 1 1 2 2 1 3 3 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 D:xz D:xz D:xz D:xz D:xz D:xz D:x2-y2 D:xz D:yz P:z D:x2-y2 S S D:xy S S D:xy D:x2-y2 D:x2-y2 D:xy P:x D:z2 P:z D:xy D:xz D:yz D:yz D:x2-y2 P:y P:x P:x P:y D:yz -2.920 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 3.276 -2.920 -9.877 -2.920 -3.979 -3.979 -2.920 0.995 0.995 -2.920 -2.920 3.276 3.276 -9.877 -2.920 -9.877 -2.920 3.276 3.276 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.80 1.33 0.80 1.00 1.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.33 0.80 1.33 0.80 0.00 0.00 0.80 0.80 1.33 1.33 1.33 1.33 0.80 33 35 31 36 28 28 34 35 34 17 30 36 34 30 36 34 33 33 30 30 12 36 3 34 31 31 33 35 24 4 27 15 35 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O O O O Nb 1.327 0.00 173 A 6.25 5.54 4.33 3.90 3.41 2.92 2.84 2.19 2.06 1.75 1.70 1.69 1.66 1.61 1.58 1.50 1.47 1.45 1.30 1.30 1.29 1.27 1.25 1.22 1.18 1.16 1.13 1.13 1.09 1.06 1.06 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 D:xy D:xz D:yz D:xz D:yz D:xz D:xz D:yz D:z2 D:xz D:xz D:x2-y2 D:x2-y2 P:z D:xy D:x2-y2 P:y D:xy P:y P:x D:yz D:yz D:xz D:x2-y2 D:x2-y2 D:xy D:xy D:z2 D:xy D:xz P:z -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -9.877 3.276 -2.920 -9.877 -2.920 -9.877 -9.877 3.276 -2.920 3.276 3.276 -2.920 -2.920 3.276 -2.920 -2.920 3.276 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33 0.00 0.80 1.33 0.80 1.33 1.33 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.80 0.80 0.00 1.33 33 30 35 28 36 34 33 28 35 29 30 30 33 12 36 28 17 32 4 5 35 30 34 33 35 35 33 34 28 29 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O 1.396 0.00 174 A 4.86 4.80 4.56 4.50 4.44 3.85 3.76 3.57 3.46 3.29 3.24 2.69 2.63 2.53 2.30 2.05 1.93 -1.91 1.81 1.77 1.73 1.70 1.47 1.45 -1.38 1.27 1.25 -1.23 1.23 1.21 1.21 1.19 1.19 1.15 -1.14 1.11 1.10 -1.06 1.05 1.05 2 3 2 3 1 1 1 2 1 1 1 1 2 1 2 2 2 2 2 1 2 1 1 1 2 2 1 2 1 1 2 3 3 2 2 2 2 2 1 1 S S S S D:yz D:z2 D:xz D:xy D:yz D:xy D:xz D:yz D:yz D:x2-y2 D:xz D:xy S S S P:y D:xz D:z2 D:xy D:x2-y2 P:z P:z P:z S D:yz D:xz P:y S S S S D:yz D:z2 P:y P:z D:xy -3.979 0.995 -3.979 0.995 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 3.276 3.276 -3.979 -3.979 -3.979 -9.877 3.276 -2.920 -2.920 -2.920 -0.233 -0.233 -9.877 -3.979 -2.920 -2.920 -0.233 0.995 0.995 -3.979 -3.979 3.276 3.276 -0.233 -9.877 -2.920 1.00 0.00 1.00 0.00 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.00 1.00 1.00 1.00 1.33 0.00 0.80 0.80 0.80 0.00 0.00 1.33 1.00 0.80 0.80 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.33 0.80 29 29 32 32 30 36 34 36 34 36 28 28 34 35 34 34 28 33 30 5 36 30 30 28 34 32 13 34 31 36 29 28 30 31 36 36 36 36 20 35 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 O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb 1.515 0.00 175 A 38.95 37.60 13.20 12.32 4.94 4.86 -4.66 -4.09 -4.06 -3.66 -3.38 2.86 2.61 -2.35 2.33 2.16 -2.16 2.13 2.01 -1.88 -1.81 -1.73 -1.71 1.66 1.59 1.54 1.46 -1.43 -1.41 -1.39 1.33 -1.26 -1.16 -1.15 -1.02 1.02 2 2 3 3 2 2 2 3 3 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 4 4 1 3 3 2 1 2 2 2 2 1 S S S S S S P:y S S P:y P:y S S D:yz D:x2-y2 D:xz D:yz D:xz D:xz P:y P:z P:z P:z D:yz S S D:xz S S P:z D:z2 D:z2 D:x2-y2 D:yz D:yz D:yz -3.979 -3.979 0.995 0.995 -3.979 -3.979 -0.233 0.995 0.995 -0.233 -0.233 -3.979 -3.979 3.276 3.276 -2.920 3.276 3.276 -2.920 -0.233 -0.233 -0.233 -0.233 3.276 10.602 10.602 -2.920 0.995 0.995 -0.233 -2.920 3.276 3.276 3.276 3.276 -2.920 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 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 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 29 32 29 32 36 34 34 30 28 36 28 28 30 32 34 33 29 33 36 30 33 36 29 36 29 32 31 34 36 30 31 28 29 30 34 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 1.560 0.00 176 A 5.37 4.35 3.76 3.63 3.40 3.00 2.81 2.55 2.36 2.24 2.24 2.21 2.13 1.93 1.74 1.66 1.63 1.59 1.58 1.53 1.41 1.38 1.35 1.32 1.31 1.29 -1.25 1.24 1.21 1.21 1.17 -1.15 1.13 1.10 1.09 1 1 2 3 1 1 1 3 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 D:xz D:xz S S D:x2-y2 D:yz D:yz S D:yz S D:xy D:xy D:z2 D:xy D:x2-y2 D:xy D:xz D:yz P:z D:yz D:z2 D:xy D:xz D:xy D:yz P:y P:y D:yz P:x D:x2-y2 D:z2 S D:yz P:x D:z2 -2.920 -2.920 -3.979 0.995 -2.920 -2.920 -2.920 0.995 -2.920 -3.979 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 3.276 -9.877 3.276 -2.920 -2.920 3.276 -2.920 -2.920 -9.877 -0.233 -2.920 -9.877 3.276 -2.920 -3.979 -2.920 -9.877 -2.920 0.80 0.80 1.00 0.00 0.80 0.80 0.80 0.00 0.80 1.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.00 0.80 0.80 0.00 0.80 0.80 1.33 0.00 0.80 1.33 0.00 0.80 1.00 0.80 1.33 0.80 30 34 32 32 36 33 34 29 35 29 28 33 28 36 33 29 31 31 18 34 33 35 30 32 28 26 31 30 5 36 32 36 36 19 36 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 O Nb Nb O Nb Nb Nb Nb O Nb 1.626 0.00 177 A 10.69 10.51 5.39 5.37 5.20 4.96 4.45 3.01 2.98 -2.22 2.02 2.01 1.92 1.90 1.71 1.63 1.40 1.34 1.33 1.31 1.25 1.21 1.16 1.16 1.12 1 2 3 3 1 1 2 1 1 2 1 1 1 3 3 1 1 2 1 1 1 1 1 2 2 D:x2-y2 S S S D:yz D:xy S P:y P:y P:x P:y D:xy D:z2 S S D:xy D:x2-y2 S D:xz D:xy D:xz P:z D:yz D:x2-y2 S -2.920 -3.979 0.995 0.995 -2.920 -2.920 -3.979 -9.877 -9.877 -0.233 -9.877 -2.920 -2.920 0.995 0.995 -2.920 -2.920 -3.979 -2.920 -2.920 -2.920 -9.877 -2.920 3.276 -3.979 0.80 1.00 0.00 0.00 0.80 0.80 1.00 1.33 1.33 0.00 1.33 0.80 0.80 0.00 0.00 0.80 0.80 1.00 0.80 0.80 0.80 1.33 0.80 0.00 1.00 31 31 31 33 31 30 33 21 24 33 8 28 28 29 32 31 28 29 28 29 36 14 30 34 32 Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb 1.727 0.00 178 A 9.55 9.28 6.77 6.59 5.42 5.34 4.98 4.89 4.34 4.00 3.18 3.13 2.99 2.94 2.90 2.56 -1.95 1.82 1.70 1.68 -1.55 1.45 1.42 1.42 -1.35 1.32 1.30 1.23 1.18 1.15 1.15 1.05 -1.04 -1.03 1.03 1.03 1 2 2 2 1 2 2 2 3 3 2 1 1 1 2 1 2 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 2 2 1 1 D:x2-y2 D:xz S S D:xz D:z2 D:xz D:x2-y2 S S D:xy D:x2-y2 D:yz D:xz D:xy P:y P:x S S P:x P:x P:y D:x2-y2 D:z2 D:yz D:yz P:x P:x D:xy S P:z D:yz P:y D:yz P:z P:x -2.920 3.276 -3.979 -3.979 -2.920 3.276 3.276 3.276 0.995 0.995 3.276 -2.920 -2.920 -2.920 3.276 -9.877 -0.233 -3.979 -3.979 -9.877 -0.233 -9.877 -2.920 -2.920 3.276 -2.920 -9.877 -9.877 -2.920 -3.979 -9.877 3.276 -0.233 3.276 -9.877 -9.877 0.80 0.00 1.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.00 1.33 0.00 1.00 1.00 1.33 0.00 1.33 0.80 0.80 0.00 0.80 1.33 1.33 0.80 1.00 1.33 0.00 0.00 0.00 1.33 1.33 34 36 32 29 33 33 33 34 32 29 34 36 36 36 33 15 36 36 34 18 34 11 33 36 29 33 26 27 36 28 11 34 28 32 17 20 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb O O 1.767 0.00 179 A 6.90 5.67 5.51 3.82 3.42 3.20 2.82 2.52 2.05 1.74 1.68 1.62 1.61 1.61 1.54 1.46 1.45 1.33 1.29 1.25 1.15 1.12 1.10 1.05 1.02 1.01 1.00 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 D:xz D:xy D:xz D:z2 D:xz D:yz D:z2 D:xz P:z D:xy D:x2-y2 D:x2-y2 D:yz D:yz D:xy D:xz D:z2 D:xy P:z P:y D:yz D:z2 P:z D:yz D:x2-y2 P:x S -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -2.920 -9.877 -2.920 3.276 -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -0.233 -0.233 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -26.243 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 1.33 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.80 1.33 0.80 0.80 1.33 2.00 34 36 36 28 34 33 34 33 15 33 36 29 30 32 31 33 32 35 28 30 29 30 11 34 30 19 22 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O 1.793 0.00 180 A 10.42 9.14 8.95 8.63 8.34 6.71 5.34 4.69 3.52 3.25 2.92 2.55 2.52 2.33 -1.92 1.70 1.70 1.57 1.52 1.51 1.51 1.48 1.42 1.41 1.41 1.28 1.25 1.17 1.08 -1.07 1 3 3 2 2 1 1 2 3 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 2 D:yz S S S S D:z2 D:xy S S D:xz D:xz P:y S D:xy P:x P:z D:xz P:z P:x D:x2-y2 D:xz P:x D:xy P:y S P:y P:y D:yz D:yz P:y -2.920 0.995 0.995 -3.979 -3.979 -2.920 -2.920 -3.979 0.995 -2.920 -2.920 -9.877 -3.979 -2.920 -0.233 -9.877 -2.920 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 0.995 -9.877 -9.877 -2.920 -2.920 -0.233 0.80 0.00 0.00 1.00 1.00 0.80 0.80 1.00 0.00 0.80 0.80 1.33 1.00 0.80 0.00 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.00 1.33 1.33 0.80 0.80 0.00 34 29 32 29 32 36 33 33 31 33 36 19 31 36 33 16 34 20 27 33 28 18 35 25 33 17 27 36 30 28 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O O Nb Nb O Nb O Nb O O Nb Nb Nb 1.896 0.00 181 A 6.38 6.28 5.27 5.27 4.00 3.32 3.04 2.39 2.34 2.31 2.31 2.31 2.27 2.26 2.13 2.11 1.70 -1.68 1.67 1.44 1.42 1.33 1.28 1.27 1.24 1.24 1.17 1.12 1.10 1.06 1.05 1.01 1 1 1 1 2 1 3 3 2 1 1 3 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 D:x2-y2 D:yz D:x2-y2 D:yz S D:xy S S S P:y D:xy S D:xz S D:yz D:x2-y2 P:y P:y P:y P:x P:y P:z D:xy D:xy D:yz D:yz D:z2 D:z2 P:x D:z2 P:z D:x2-y2 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 0.995 0.995 -3.979 -9.877 -2.920 0.995 -2.920 -3.979 -2.920 -2.920 -9.877 -0.233 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 3.276 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 0.80 0.80 0.80 0.80 1.00 0.80 0.00 0.00 1.00 1.33 0.80 0.00 0.80 1.00 0.80 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.80 0.80 0.00 0.80 0.80 0.80 1.33 0.80 1.33 0.80 34 36 36 34 33 33 33 32 32 19 31 29 33 29 28 30 15 31 27 18 11 16 34 35 31 32 35 36 26 34 25 29 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O O O O Nb Nb Nb Nb Nb Nb O Nb O Nb 2.173 0.00 182 A 6.02 5.37 5.20 4.63 4.42 4.17 4.12 4.02 3.67 2.83 2.83 2.82 2.77 2.69 -2.56 2.51 2.41 2.38 2.36 2.30 2.03 1.96 -1.82 -1.78 1.77 1.77 1.59 1.51 1.50 1.48 1.48 1.47 1.44 1.32 1.27 1.19 1.10 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 3 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 D:xz P:x D:x2-y2 D:xy P:x D:xy D:x2-y2 D:z2 D:xy D:z2 D:z2 D:x2-y2 D:z2 D:z2 S D:z2 D:xy D:x2-y2 D:x2-y2 D:xz S P:y S P:z P:z D:x2-y2 P:y P:x P:z D:xy D:x2-y2 P:x D:xy D:x2-y2 D:yz P:z D:x2-y2 -2.920 -0.233 -2.920 -2.920 -0.233 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 -2.920 -2.920 -2.920 3.276 0.995 -9.877 -3.979 -0.233 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 3.276 -0.233 3.276 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.00 0.00 1.33 1.00 0.00 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.00 0.00 0.00 36 35 35 34 31 31 31 34 35 29 36 32 30 35 35 31 28 36 28 36 35 20 31 32 27 29 15 3 11 32 34 21 30 30 34 36 34 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 O O O Nb Nb O Nb Nb Nb Nb Nb 2.319 0.00 183 A 9.53 7.61 6.89 6.54 5.43 5.10 4.38 4.33 4.18 -4.16 4.06 -3.91 -3.70 3.52 -3.49 3.31 3.27 2.45 2.44 2.34 2.25 2.16 2.09 1.99 1.87 1.81 1.79 1.66 1.44 1.35 1.33 1.23 1.21 1.05 -1.03 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 1 3 3 3 3 1 2 1 1 1 1 2 1 1 2 2 1 2 D:z2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:yz D:xy D:z2 D:x2-y2 S D:xy S S D:yz S P:z P:y D:x2-y2 S S S S D:yz D:xz D:xy D:x2-y2 D:yz D:xy P:y D:xy D:xz D:z2 P:z D:xy P:y -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -3.979 -2.920 -3.979 -3.979 3.276 -3.979 -0.233 -0.233 -2.920 0.995 0.995 0.995 0.995 -2.920 3.276 -2.920 -2.920 -2.920 -2.920 -0.233 -2.920 -2.920 3.276 -0.233 -2.920 -0.233 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 1.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.00 35 31 29 28 30 35 30 32 32 29 29 32 30 36 28 28 30 28 30 29 28 32 31 34 32 35 32 31 29 28 31 34 32 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 2.523 0.00 184 A 7.60 7.07 5.68 5.46 5.17 5.12 -4.86 4.76 4.20 3.93 -3.67 3.52 3.46 3.11 3.10 -3.02 -2.91 2.75 2.49 2.44 2.24 -2.17 -2.00 1.85 1.73 -1.71 1.70 1.68 1.61 1.61 1.58 1.57 1.57 1.54 1.51 1.50 1.45 1.42 1.34 1.29 1.20 -1.18 1.17 1.12 1.11 1.04 -1.02 1.02 1.01 1.00 1 2 1 1 1 2 2 1 1 2 2 2 1 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 1 3 1 D:z2 D:yz D:z2 D:x2-y2 D:yz D:xy S D:xy D:z2 D:x2-y2 P:x D:xy D:xy D:x2-y2 D:x2-y2 P:z P:x D:x2-y2 D:yz P:z P:y P:x P:y D:x2-y2 P:z P:y D:z2 D:x2-y2 D:xz D:xy D:x2-y2 D:yz D:z2 D:yz D:yz D:x2-y2 D:xy D:yz D:xy D:yz D:yz P:y D:xy D:yz P:x P:y P:z D:x2-y2 S D:yz -2.920 3.276 -2.920 -2.920 -2.920 3.276 -3.979 -2.920 -2.920 3.276 -0.233 3.276 -2.920 3.276 3.276 -0.233 -0.233 -2.920 -2.920 -0.233 -0.233 -0.233 -0.233 3.276 -0.233 -0.233 -2.920 3.276 3.276 -2.920 -2.920 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 3.276 3.276 3.276 10.312 3.276 3.276 -0.233 -9.877 -0.233 -2.920 0.995 -2.920 0.80 0.00 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 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 1.33 0.00 0.80 0.00 0.80 34 34 30 36 28 36 33 36 29 35 36 34 32 33 36 34 35 35 34 29 32 34 36 28 28 28 28 30 36 31 30 30 29 36 35 32 31 28 32 32 33 19 35 31 33 25 35 34 35 29 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 Nb Nb Nb O Nb Nb Nb Nb 2.542 0.00 185 A 11.30 9.15 8.82 8.23 -6.78 -6.67 6.04 -5.62 5.51 4.96 4.86 4.53 4.52 4.24 3.32 3.31 -3.21 3.17 2.74 2.67 2.42 2.25 2.22 2.02 1.86 1.85 1.80 -1.77 1.77 -1.59 1.43 1.42 1.36 -1.31 1.29 1.28 -1.26 -1.26 -1.23 1.19 1.16 1.11 -1.10 -1.06 1.06 1.06 1.02 2 1 1 1 2 2 2 2 2 1 2 2 1 1 2 2 2 1 1 2 2 2 1 2 2 1 2 2 1 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 1 3 1 D:yz D:x2-y2 D:yz D:z2 P:z P:y D:x2-y2 P:y D:yz D:xy D:xy D:x2-y2 D:xy D:z2 D:xy D:x2-y2 S D:xy D:xz D:z2 D:xy D:yz D:z2 D:xz D:yz D:z2 P:y P:y D:yz P:z P:y D:yz D:x2-y2 P:y D:xz D:x2-y2 P:x P:z P:z P:z S D:xz S P:y P:z S D:x2-y2 3.276 -2.920 -2.920 -2.920 -0.233 -0.233 3.276 -0.233 3.276 -2.920 3.276 3.276 -2.920 -2.920 3.276 3.276 -3.979 -2.920 -2.920 3.276 3.276 3.276 -2.920 3.276 3.276 -2.920 -0.233 10.312 -2.920 -0.233 -9.877 3.276 3.276 10.312 3.276 3.276 -0.233 -0.233 10.312 -9.877 -26.243 3.276 -3.979 10.312 -9.877 0.995 -2.920 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 2.00 0.00 1.00 0.00 1.33 0.00 0.80 30 28 30 30 30 28 28 35 28 28 35 35 34 28 32 30 31 35 36 28 31 35 36 31 31 34 29 5 36 35 2 29 34 6 35 33 33 29 13 1 5 29 35 3 27 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 O Nb Nb O Nb Nb O Nb Nb Nb Nb O O O Nb Nb O O Nb Nb 2.607 0.00 186 A 11.16 7.85 6.36 5.58 5.56 4.66 3.89 3.37 3.11 2.86 2.79 2.75 2.40 2.38 2.22 2.00 1.96 1.96 -1.81 -1.81 -1.69 1.68 -1.67 1.66 1.64 1.61 -1.54 1.51 1.45 1.42 1.38 1.32 1.31 1.11 1.06 -1.05 1.05 2 2 2 2 2 2 2 1 2 1 1 1 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 D:xz D:xz D:xz D:xz D:xz D:xz D:xy D:xz D:x2-y2 D:xz D:xz D:xz D:xz P:x D:xz D:yz D:xy D:xz P:z P:z P:z D:xz P:x P:x D:xy D:xz P:x D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:yz D:x2-y2 D:yz D:xy P:z D:yz 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 -2.920 -2.920 -2.920 3.276 -0.233 3.276 3.276 3.276 -2.920 -0.233 10.312 10.312 -2.920 10.312 -0.233 3.276 -2.920 10.312 3.276 3.276 3.276 -2.920 3.276 3.276 3.276 3.276 10.312 3.276 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 29 30 35 28 32 31 32 35 32 28 31 29 33 29 34 33 28 30 35 3 21 32 2 32 36 33 1 33 28 29 30 28 35 35 35 17 30 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 O Nb Nb Nb Nb Nb Nb Nb Nb O Nb 2.701 0.00 187 A 16.16 -13.35 12.09 -10.45 9.99 -8.13 5.29 4.72 4.69 4.69 4.69 4.53 3.67 3.61 3.55 -3.45 3.43 3.19 3.16 3.14 3.07 2.73 -2.68 2.50 -2.49 2.46 2.45 2.43 -2.29 2.19 2.11 2.10 -2.10 2.07 2.07 -2.01 1.98 -1.95 1.89 1.78 1.59 1.59 1.59 1.47 1.47 1.46 1.45 1.42 1.41 1.34 1.30 1.23 -1.22 1.22 1.12 1.05 -1.05 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 1 2 2 2 1 2 1 2 1 2 2 2 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 1 1 2 2 2 2 1 1 2 2 2 2 2 D:xz P:z D:xz P:z D:xz P:z D:z2 D:xz D:x2-y2 D:z2 D:xz D:x2-y2 D:z2 D:xy D:z2 P:y D:xz D:x2-y2 D:xz D:x2-y2 D:xy D:x2-y2 P:y D:z2 P:x D:x2-y2 D:x2-y2 D:x2-y2 P:z D:z2 D:x2-y2 D:yz P:y D:yz D:z2 P:z D:z2 P:z D:z2 D:xz D:xy D:xz D:z2 D:xy D:xy D:xz D:yz D:yz D:x2-y2 D:z2 P:z D:z2 P:z D:x2-y2 D:yz D:xy P:x 3.276 -0.233 3.276 -0.233 3.276 -0.233 3.276 3.276 3.276 3.276 -2.920 3.276 -2.920 3.276 3.276 -0.233 -2.920 -2.920 3.276 3.276 3.276 -2.920 -0.233 -2.920 -0.233 -2.920 3.276 3.276 -0.233 3.276 -2.920 3.276 -0.233 3.276 -2.920 10.312 3.276 10.312 -2.920 3.276 -2.920 -2.920 3.276 3.276 -2.920 -2.920 3.276 3.276 3.276 3.276 -9.877 -2.920 10.312 3.276 3.276 3.276 -0.233 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 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 0.80 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 0.00 0.00 35 35 31 33 33 31 29 28 29 30 33 32 30 35 32 35 35 30 32 30 31 32 33 29 28 28 33 35 30 28 29 30 31 33 35 17 34 3 28 29 28 28 31 33 35 31 35 32 31 35 17 34 21 28 29 36 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 Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb 2.773 0.00 188 A 9.63 -9.60 9.51 9.22 -8.05 6.81 6.29 5.05 4.99 4.79 4.64 4.35 4.23 4.22 4.20 3.91 3.61 -3.42 -3.12 3.09 2.85 2.82 -2.65 2.63 2.60 -2.45 2.42 2.38 2.30 2.30 2.26 -2.25 -2.22 1.96 1.95 1.93 1.93 1.77 1.69 1.69 1.66 -1.57 -1.57 1.53 1.51 1.49 -1.48 1.45 1.40 -1.39 1.34 -1.31 -1.30 1.20 1.15 1.14 1.10 -1.09 1.06 -1.05 -1.02 -1.01 1.01 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 1 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 D:xz P:x D:xy D:xy P:x D:xz D:z2 D:xy D:yz D:yz D:yz D:xz D:z2 D:z2 D:xz D:x2-y2 D:yz P:x P:x D:x2-y2 D:x2-y2 D:z2 P:x D:x2-y2 D:z2 P:z D:xz D:xy D:x2-y2 D:xz D:xz P:y P:x D:x2-y2 D:yz D:yz D:xy D:yz D:z2 D:xz D:z2 P:z P:x D:xy D:z2 D:xz P:y D:yz D:xy P:y D:z2 P:y P:x D:xy D:xy D:xz D:x2-y2 P:x D:xy P:y P:x P:y D:xz 3.276 -0.233 3.276 3.276 -0.233 3.276 -2.920 -2.920 3.276 -2.920 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -0.233 -0.233 3.276 3.276 -2.920 -0.233 3.276 -2.920 -0.233 -2.920 3.276 -2.920 3.276 -2.920 -0.233 -0.233 -2.920 3.276 3.276 -2.920 -2.920 3.276 -2.920 3.276 -0.233 10.312 -2.920 3.276 3.276 -0.233 -2.920 3.276 -0.233 -2.920 10.312 10.312 3.276 -2.920 3.276 3.276 10.312 -2.920 -0.233 10.312 -0.233 -2.920 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 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.80 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 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 28 30 30 29 28 32 31 30 31 31 35 36 35 31 34 30 28 34 36 29 31 35 29 35 33 31 36 32 31 30 28 28 32 34 36 32 29 35 32 33 33 35 13 28 28 31 32 36 28 36 28 24 6 34 33 35 34 18 32 30 8 34 34 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 Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb O Nb Nb 2.906 0.00 189 A 10.87 10.84 8.51 -7.14 -6.88 6.71 5.50 4.78 4.55 4.52 3.88 3.81 3.54 -3.45 3.38 3.13 3.11 3.00 2.83 2.79 -2.73 2.71 2.61 2.22 -2.18 -2.17 2.16 -2.13 2.09 2.04 1.89 1.83 1.77 -1.76 -1.74 1.67 1.63 -1.55 1.50 1.49 -1.49 1.49 1.46 1.40 1.37 1.35 1.29 1.19 1.17 1.15 1.08 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 1 1 1 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 1 2 1 D:yz D:xy D:z2 P:y P:y D:xz D:z2 D:yz D:xz D:z2 D:xy D:z2 D:yz P:z P:z D:z2 D:xy P:z D:x2-y2 P:y P:z D:yz D:z2 D:xy P:y S P:x S D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:y P:z D:z2 D:x2-y2 P:y D:yz D:z2 P:x D:xz D:xz D:yz P:x D:xz P:z D:xz D:xz D:xz D:yz 3.276 3.276 3.276 -0.233 -0.233 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 -0.233 -0.233 -2.920 -2.920 -0.233 3.276 -0.233 -0.233 -2.920 -2.920 -2.920 -0.233 -3.979 -0.233 -3.979 3.276 3.276 3.276 -2.920 3.276 10.312 10.312 3.276 -2.920 -0.233 3.276 3.276 -0.233 3.276 3.276 3.276 -0.233 -2.920 -0.233 3.276 -2.920 3.276 -2.920 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 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 34 35 36 36 35 35 28 36 30 32 29 36 30 34 36 28 35 32 35 29 35 34 32 29 31 34 29 36 33 30 29 30 28 3 20 34 29 28 32 33 35 34 28 31 32 30 28 36 35 33 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 Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 3.111 0.00 190 A 10.19 8.10 7.98 6.62 5.70 5.33 5.21 4.00 3.60 3.33 3.14 3.02 2.88 2.76 2.75 2.58 2.48 2.41 2.41 -2.40 2.36 2.35 2.26 -2.23 1.96 1.95 1.61 -1.58 1.57 1.48 -1.43 -1.43 -1.40 -1.33 1.31 1.19 1.15 -1.11 1.09 -1.04 -1.02 -1.01 -1.01 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 2 D:x2-y2 D:xy D:xy D:xy D:yz D:xy D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:xz D:xy D:xy D:xy D:yz P:y P:y D:yz P:y D:xz D:x2-y2 D:xz P:y D:xy D:xz D:xy P:x D:yz D:xy P:x P:y P:y P:y D:xy D:xy D:xz P:z D:x2-y2 S S P:z P:y 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 3.276 3.276 -2.920 -2.920 -2.920 3.276 -0.233 -0.233 3.276 10.312 3.276 3.276 3.276 -0.233 -2.920 3.276 3.276 10.312 -2.920 -2.920 10.312 10.312 -0.233 -0.233 3.276 3.276 -2.920 10.312 3.276 -3.979 -3.979 10.312 10.312 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 0.80 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 0.00 0.80 0.80 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 31 28 30 33 31 36 36 31 34 34 28 30 36 28 34 34 33 35 33 8 34 30 33 31 30 28 35 19 31 33 5 24 34 36 29 32 30 18 35 34 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 O Nb Nb O O Nb Nb Nb Nb Nb O Nb Nb Nb O O 3.187 0.00 191 A 17.86 16.41 -12.86 -12.53 -11.58 11.43 -10.87 10.10 8.22 7.51 7.50 5.23 5.16 5.01 4.77 4.06 4.01 3.65 3.25 2.24 -2.21 2.10 2.07 1.93 1.85 1.79 1.77 1.71 1.67 -1.67 -1.61 1.60 -1.59 1.55 1.49 -1.46 1.44 1.38 -1.35 1.27 -1.20 1.14 1.11 1.07 2 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 2 1 1 2 1 2 2 1 2 2 2 2 D:yz D:yz P:z P:z P:y D:z2 P:y D:z2 D:z2 D:yz D:yz D:z2 D:yz D:z2 D:yz D:z2 D:xz P:y P:y D:z2 P:x D:xz D:z2 D:yz D:xy D:xz D:yz D:xz D:xz P:y P:z D:x2-y2 P:y P:z D:xy P:z P:z D:z2 P:y P:z P:z P:z P:z D:x2-y2 3.276 3.276 -0.233 -0.233 -0.233 3.276 -0.233 3.276 -2.920 3.276 3.276 -2.920 -2.920 -2.920 -2.920 -2.920 3.276 -0.233 -0.233 3.276 -0.233 3.276 3.276 -2.920 -2.920 3.276 -2.920 3.276 3.276 10.312 10.312 3.276 -0.233 -9.877 -2.920 10.312 -9.877 3.276 10.312 -9.877 -0.233 -0.233 -0.233 3.276 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.80 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 0.00 1.33 0.80 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 0.00 28 36 30 34 28 30 36 34 34 30 34 29 28 30 36 32 28 29 32 32 28 34 36 29 32 36 32 30 33 6 13 30 30 9 36 20 19 29 27 22 36 32 29 34 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 O Nb O O Nb O O Nb Nb Nb Nb 3.223 0.00 192 A 7.43 5.85 5.59 5.05 4.47 4.44 4.19 4.07 3.78 3.74 3.62 3.46 3.46 3.42 3.35 3.31 3.09 3.05 3.05 3.03 -2.95 2.89 2.86 2.72 2.69 2.64 2.43 2.23 -2.00 -1.97 -1.92 1.83 1.65 -1.62 -1.55 -1.54 1.50 1.50 -1.47 1.46 -1.36 1.23 -1.15 1.14 -1.11 -1.08 1.08 1.07 -1.07 1.06 -1.05 1.01 -1.00 1 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 1 2 2 2 2 2 1 2 1 1 1 2 2 2 1 2 2 2 2 2 2 2 1 2 1 2 1 2 2 1 2 2 2 2 1 2 D:x2-y2 D:z2 D:x2-y2 D:xz D:x2-y2 D:xy D:xz S D:z2 D:xz D:z2 D:z2 D:yz D:z2 D:xy D:x2-y2 D:yz D:z2 S D:xz P:y D:yz D:xz D:x2-y2 D:yz D:xy D:xy D:xy P:y P:x P:x D:x2-y2 D:xy P:x P:x S D:xy D:x2-y2 P:z D:xz P:z D:xz P:x D:xy S P:x D:xz D:xy P:x D:z2 P:x D:xz P:x -2.920 3.276 3.276 3.276 3.276 3.276 3.276 -3.979 3.276 3.276 -2.920 -2.920 3.276 3.276 3.276 3.276 3.276 -2.920 -3.979 3.276 -0.233 3.276 3.276 -2.920 3.276 -2.920 -2.920 -2.920 -0.233 -0.233 -0.233 -2.920 3.276 -0.233 -0.233 -3.979 3.276 3.276 -0.233 -2.920 10.312 -2.920 -0.233 -2.920 -3.979 -0.233 -2.920 3.276 -0.233 3.276 10.312 -2.920 10.312 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 33 31 33 30 36 31 29 31 35 32 33 35 32 33 35 29 31 31 33 28 31 28 33 35 34 31 33 35 28 34 28 29 28 30 36 32 32 35 31 33 14 36 33 32 29 29 32 34 32 28 10 30 16 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 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O 3.229 0.00 193 A 16.87 10.45 9.09 7.15 6.71 6.23 -6.18 6.15 6.12 3.86 3.82 -3.64 -3.61 -3.58 3.54 3.04 2.92 2.72 2.66 2.48 2.47 -2.42 2.39 -2.22 2.19 2.16 1.92 1.85 -1.70 1.66 -1.66 1.63 -1.60 1.57 1.56 1.52 -1.48 -1.45 -1.44 1.44 1.43 -1.32 1.28 -1.25 1.25 1.25 -1.17 -1.15 -1.10 1.10 1.05 1.04 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 1 2 1 1 2 1 2 2 1 2 1 2 1 2 2 2 1 1 1 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 D:z2 D:x2-y2 D:xz D:z2 D:x2-y2 D:xz P:x D:yz D:x2-y2 D:xz D:xy P:z P:x P:x D:xz D:z2 D:yz D:yz D:xy D:xy D:z2 P:x D:z2 P:y D:yz D:x2-y2 D:x2-y2 D:x2-y2 P:x D:x2-y2 P:y D:xz S D:x2-y2 D:xy P:x P:x P:x P:y D:z2 D:x2-y2 P:x D:xy P:y D:xz P:x P:x P:y P:x D:xy P:y D:xy -2.920 3.276 3.276 3.276 3.276 3.276 -0.233 -2.920 -2.920 3.276 3.276 -0.233 -0.233 -0.233 3.276 -2.920 3.276 -2.920 3.276 -2.920 -2.920 -0.233 -2.920 -0.233 3.276 -2.920 3.276 -2.920 10.312 -2.920 -0.233 3.276 -3.979 -2.920 -2.920 -9.877 10.312 10.312 -0.233 3.276 3.276 -0.233 3.276 -0.233 -2.920 -9.877 10.312 -0.233 10.312 3.276 -0.233 3.276 0.80 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 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.00 33 34 36 33 30 28 29 33 34 33 30 31 30 32 29 35 36 35 33 33 31 28 36 34 35 30 32 36 27 35 30 31 29 33 31 20 20 18 31 35 35 36 34 36 31 27 26 28 10 31 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 Nb Nb O Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb 3.283 0.00 194 A 11.47 10.29 9.69 7.68 -7.34 -7.12 -5.87 5.74 4.66 4.57 4.51 4.23 -4.22 3.91 -3.73 3.63 3.57 3.56 3.51 3.44 2.55 2.50 2.47 2.46 -2.38 -2.34 2.18 2.13 2.10 2.08 -2.02 1.89 1.85 -1.82 1.71 1.66 1.63 1.59 1.57 -1.53 1.49 1.49 1.41 -1.38 1.30 -1.28 1.28 1.24 -1.24 1.22 1.20 1.18 -1.11 1.07 -1.06 1.05 1.04 2 1 2 2 2 2 2 1 2 1 2 1 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 1 2 1 2 D:yz D:xy D:xy D:xy S S P:y D:xy D:x2-y2 D:xy D:yz D:x2-y2 P:x D:xy P:z D:yz D:yz D:xz D:xz D:x2-y2 P:x D:xy D:xz D:x2-y2 P:z P:y D:xz D:z2 D:xy D:x2-y2 P:z D:x2-y2 P:y P:x D:x2-y2 D:xz D:yz D:xy P:z P:z S S D:xz P:y D:z2 P:x D:x2-y2 D:x2-y2 P:x S P:y D:xy P:y D:yz P:z D:x2-y2 P:z 3.276 -2.920 3.276 3.276 -3.979 -3.979 -0.233 -2.920 3.276 -2.920 3.276 -2.920 -0.233 3.276 -0.233 3.276 3.276 -2.920 3.276 3.276 -0.233 3.276 3.276 -2.920 -0.233 -0.233 3.276 3.276 3.276 3.276 -0.233 3.276 -0.233 -0.233 -2.920 3.276 -2.920 3.276 -0.233 -0.233 -3.979 -3.979 3.276 10.312 -2.920 -0.233 3.276 3.276 -0.233 -3.979 -0.233 -2.920 -0.233 -2.920 10.312 -2.920 -0.233 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 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 0.00 0.80 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 30 34 36 34 29 32 35 36 28 33 29 35 28 33 30 32 34 36 28 35 33 28 36 32 35 33 35 28 30 32 34 33 30 30 36 34 28 35 28 33 36 34 33 15 33 36 31 29 35 35 32 30 28 34 13 29 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 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb 3.428 0.00 195 A 15.58 7.25 6.60 6.01 5.16 4.52 -4.32 4.26 4.18 4.10 4.05 -3.79 3.20 3.20 2.96 2.88 -2.69 2.42 -2.32 2.25 2.18 2.14 2.05 2.01 1.83 1.66 1.63 -1.59 1.56 1.54 1.52 1.47 1.40 1.34 -1.32 1.28 1.26 1.26 -1.25 1.18 1.16 -1.14 1.12 -1.08 1 2 1 1 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 3 1 2 1 1 2 1 2 1 1 1 2 2 2 1 1 3 2 2 2 2 2 D:x2-y2 D:xz D:xy D:xy D:x2-y2 D:x2-y2 P:x D:yz P:x D:z2 D:xy P:x D:x2-y2 D:xy D:x2-y2 D:xz S D:xy P:x D:x2-y2 D:xz D:xz S D:x2-y2 D:x2-y2 P:x P:x P:y D:x2-y2 P:y D:z2 D:x2-y2 D:z2 D:xy S D:xy D:yz D:x2-y2 S D:x2-y2 D:xy P:z D:xy P:x -2.920 3.276 -2.920 -2.920 3.276 -2.920 -0.233 3.276 -0.233 -2.920 3.276 -0.233 3.276 3.276 3.276 3.276 -3.979 3.276 10.312 3.276 -2.920 3.276 0.995 -2.920 3.276 -9.877 -9.877 -0.233 -2.920 -0.233 -2.920 -2.920 -2.920 3.276 -3.979 3.276 -2.920 -2.920 0.995 3.276 3.276 -0.233 3.276 10.312 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.33 1.33 0.00 0.80 0.00 0.80 0.80 0.80 0.00 1.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 33 28 33 31 30 36 28 33 33 33 30 30 35 36 36 34 31 31 19 33 34 29 33 32 34 19 17 32 29 35 34 31 31 33 33 32 33 34 31 32 28 29 34 26 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 O O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O 3.629 0.00 196 A 21.51 12.00 10.98 8.47 7.02 6.14 5.93 -5.72 -4.29 -4.20 4.06 -4.02 3.49 3.29 3.00 -2.61 2.39 -2.34 2.31 -2.25 2.09 2.03 1.94 1.83 1.75 1.61 -1.50 1.49 1.42 1.41 -1.40 1.39 1.39 1.38 1.32 1.25 -1.23 1.21 1.20 -1.18 -1.13 1.12 1.06 1.02 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 1 1 2 2 2 1 2 1 2 1 2 1 1 2 2 2 2 2 2 1 2 2 D:xy D:z2 D:xz D:xz D:xz D:xz D:xy P:z P:z P:x D:xy P:x D:xz D:yz D:x2-y2 P:z P:z P:y D:z2 P:x D:xy D:xz D:x2-y2 P:y D:xz D:xy P:y D:x2-y2 D:xz D:xy P:x D:xy D:x2-y2 P:z P:y P:z P:z D:xy D:xz P:x P:y P:x D:x2-y2 D:xz -2.920 -2.920 -2.920 3.276 3.276 3.276 3.276 -0.233 -0.233 -0.233 3.276 -0.233 -2.920 3.276 3.276 10.312 -9.877 10.312 3.276 -0.233 3.276 3.276 -2.920 -9.877 3.276 3.276 -0.233 -2.920 3.276 -2.920 -0.233 -2.920 3.276 -9.877 -9.877 -0.233 -0.233 3.276 3.276 -0.233 -0.233 -9.877 3.276 3.276 0.80 0.80 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 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 34 36 36 33 35 36 34 35 33 34 30 36 34 33 33 11 11 15 28 30 29 28 29 20 34 35 35 32 32 36 28 30 36 27 15 36 32 36 31 29 33 15 35 30 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O Nb Nb 3.768 0.00 197 A 11.13 10.54 8.17 -7.91 7.42 7.39 7.18 6.31 6.04 5.86 5.66 5.30 4.75 4.68 4.03 4.00 3.97 -3.36 2.88 -2.72 -2.53 2.47 2.29 2.27 -2.24 -2.07 -1.96 1.93 -1.90 -1.87 1.86 1.86 1.77 1.55 -1.49 -1.49 -1.42 1.41 1.41 1.40 1.32 -1.30 1.30 -1.17 -1.15 -1.11 1.09 1.03 1.01 -1.01 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 3 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 1 2 2 2 1 3 1 2 2 D:yz D:x2-y2 P:x P:y D:yz D:x2-y2 D:x2-y2 D:xz D:xz D:xy D:x2-y2 D:xy D:yz D:yz D:x2-y2 D:yz D:yz S D:z2 S P:y D:yz D:xy D:xz P:z P:z D:xy P:z P:y P:x D:xz D:xy D:x2-y2 D:x2-y2 D:xy S P:z P:y D:z2 D:z2 D:x2-y2 P:z D:xz P:z P:y P:y D:yz S D:x2-y2 P:y D:xz 3.276 3.276 -0.233 -0.233 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 0.995 3.276 -3.979 -0.233 -2.920 3.276 3.276 10.312 -0.233 3.276 -0.233 10.312 10.312 3.276 3.276 3.276 -2.920 3.276 -3.979 10.312 -0.233 3.276 -2.920 3.276 -0.233 -2.920 -0.233 10.312 10.312 -2.920 0.995 -2.920 10.312 3.276 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 35 36 33 33 31 34 35 32 30 28 28 33 29 30 35 34 33 33 35 33 35 35 30 33 12 33 29 28 4 5 29 35 31 32 32 35 24 30 28 33 32 35 30 29 8 7 31 31 28 3 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 O Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb 3.950 0.00 198 A 14.43 7.49 7.35 6.51 -6.46 5.82 -5.62 5.37 4.66 3.81 3.78 3.47 -3.41 3.41 -2.95 -2.87 2.79 2.70 -2.69 2.69 2.53 2.53 2.44 2.39 2.38 2.30 2.28 2.22 1.88 1.85 -1.82 1.82 1.81 1.80 -1.79 1.75 1.74 -1.74 1.72 1.69 1.60 -1.58 1.55 1.46 1.41 1.39 -1.37 -1.37 -1.23 1.21 1.15 1.06 1.06 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 1 2 1 1 2 2 1 2 2 1 1 2 2 1 2 1 2 2 2 1 2 2 2 2 2 2 1 2 1 2 1 D:xz D:xz D:yz D:yz P:z P:z P:z D:xz P:z D:xz D:xz P:y P:x D:yz P:y P:x D:xy D:z2 P:z P:y P:z P:z D:z2 D:x2-y2 D:yz D:z2 D:xy D:z2 D:yz D:yz S D:yz D:xz D:yz P:z S P:z P:x D:z2 D:xy D:x2-y2 P:z P:z D:z2 D:x2-y2 D:z2 P:z S D:xy D:xz D:x2-y2 P:y P:z D:xz 3.276 3.276 3.276 3.276 -0.233 -0.233 -0.233 3.276 -0.233 3.276 3.276 -0.233 -0.233 -2.920 -0.233 -0.233 3.276 -2.920 -0.233 -0.233 -9.877 -0.233 3.276 -2.920 3.276 -2.920 -2.920 3.276 3.276 -2.920 -3.979 3.276 -2.920 -2.920 -0.233 -3.979 -9.877 -0.233 -2.920 3.276 3.276 10.312 -9.877 3.276 3.276 3.276 10.312 -3.979 3.276 -2.920 3.276 -9.877 -0.233 -2.920 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 1.00 0.00 0.80 0.80 0.00 1.00 1.33 0.00 0.80 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 1.33 0.00 0.80 35 33 30 28 35 36 30 28 28 36 32 29 32 34 28 28 30 34 33 32 19 32 36 36 34 29 36 30 29 32 30 36 35 30 34 34 27 36 36 34 28 3 9 32 30 34 13 28 36 32 29 20 31 34 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 O Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb Nb Nb O Nb Nb 3.957 0.00 199 A 15.06 10.23 -7.56 7.31 6.56 6.28 5.64 -5.35 -4.11 4.08 3.93 3.87 3.76 3.67 3.60 3.57 3.48 3.37 3.35 -3.34 2.99 2.92 2.49 2.41 -2.37 -2.28 2.12 2.09 -2.06 -1.90 1.86 1.81 -1.62 1.55 1.45 1.42 -1.37 1.35 1.31 1.28 1.26 1.23 1.23 1.22 1.20 1.19 -1.18 1.18 1.16 1.07 1.04 1.04 1.03 1.02 1.02 2 2 2 2 2 2 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 3 2 2 2 2 2 3 2 1 2 3 2 2 3 2 1 2 1 2 D:xy D:z2 P:y D:z2 D:xy D:xy D:xz P:y S P:y D:yz D:xz P:y D:yz S D:xz P:z P:z D:xy S D:xz D:z2 D:yz D:yz P:y P:x S P:z P:y S D:x2-y2 D:xy P:y D:z2 P:y D:yz S D:x2-y2 D:xz P:x D:yz D:x2-y2 S S D:z2 P:z S D:z2 P:y S D:xy D:yz S D:z2 P:x 3.276 3.276 -0.233 3.276 3.276 3.276 3.276 -0.233 -3.979 -0.233 3.276 3.276 -0.233 3.276 -3.979 3.276 -0.233 -0.233 3.276 -3.979 3.276 -2.920 3.276 3.276 -0.233 -0.233 -3.979 -0.233 -0.233 -3.979 3.276 3.276 10.312 3.276 -0.233 3.276 0.995 3.276 3.276 -0.233 3.276 3.276 0.995 -3.979 -2.920 -0.233 0.995 3.276 -0.233 0.995 3.276 -2.920 -3.979 -2.920 -0.233 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 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 35 36 35 28 33 34 30 33 32 30 33 34 34 34 36 35 34 36 30 29 33 36 35 28 28 30 34 30 36 33 35 28 3 33 31 36 34 29 32 31 29 33 29 30 29 28 30 29 29 32 29 28 28 34 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 O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 4.056 0.00 200 A 19.22 11.54 -11.40 8.59 8.17 7.61 6.94 6.07 5.89 -5.07 -5.07 -4.72 4.56 -4.45 4.39 3.99 3.93 3.83 3.52 3.09 3.00 -2.93 2.92 2.91 -2.83 -2.79 -2.67 2.43 2.38 2.30 2.07 2.05 2.03 2.01 1.92 -1.90 1.90 1.87 1.86 1.81 1.81 -1.67 1.66 1.66 -1.63 1.60 -1.59 1.51 1.50 1.45 -1.43 1.41 1.37 -1.32 -1.21 -1.12 1.05 1.05 -1.05 -1.04 -1.02 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 1 2 1 2 3 2 2 2 2 2 2 1 1 2 2 2 1 D:x2-y2 D:xz P:y D:yz D:x2-y2 D:x2-y2 D:xz D:xz D:xy P:z P:x P:x S P:x D:xz S D:yz D:xy D:xz P:y D:xy S D:x2-y2 D:x2-y2 S P:x S D:xy D:xz D:yz D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:xz P:x D:yz D:yz S D:x2-y2 D:xz P:x S D:xy P:z D:xy P:y D:xz D:yz S P:x D:xz D:xz P:z P:y P:z D:yz D:x2-y2 P:x P:z P:x D:x2-y2 3.276 3.276 -0.233 3.276 3.276 3.276 3.276 3.276 3.276 -0.233 -0.233 -0.233 -3.979 -0.233 3.276 -3.979 3.276 3.276 3.276 -0.233 -2.920 -3.979 -2.920 -2.920 -3.979 -0.233 -3.979 3.276 -2.920 3.276 3.276 3.276 3.276 -2.920 3.276 -0.233 3.276 3.276 -3.979 3.276 -2.920 -0.233 -3.979 3.276 10.312 -2.920 -0.233 -2.920 3.276 0.995 10.312 3.276 3.276 -0.233 -0.233 10.312 -2.920 -2.920 10.312 -0.233 10.312 -2.920 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.80 1.00 0.00 1.00 0.00 0.80 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 1.00 0.00 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 0.80 0.00 0.00 0.00 0.80 31 28 31 31 30 35 32 34 31 31 31 28 32 30 36 29 34 36 30 33 29 31 31 30 36 32 34 30 28 33 34 29 29 32 31 35 28 35 28 36 36 29 30 29 15 32 34 34 36 33 19 29 33 36 30 11 31 34 25 35 6 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 Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb O Nb 4.123 0.00 201 A -17.01 -16.63 16.23 13.96 12.90 8.35 7.95 7.58 7.33 7.17 6.77 5.69 -4.89 -4.60 4.52 4.34 -4.12 -3.81 3.33 -3.28 3.28 3.23 3.04 2.96 2.86 2.70 2.66 2.58 -2.42 -2.00 1.98 1.94 1.93 1.91 1.79 1.76 -1.75 -1.66 -1.57 -1.50 -1.45 1.43 1.40 1.39 1.38 1.31 1.30 1.30 -1.29 1.27 1.25 1.21 1.20 1.09 1.06 -1.04 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 3 1 3 2 2 2 2 2 2 2 1 1 4 4 2 2 2 2 2 2 1 1 1 2 2 1 2 2 1 2 1 2 1 S S D:yz D:yz D:yz D:x2-y2 D:yz D:xz D:z2 D:yz D:z2 D:x2-y2 P:z P:y D:x2-y2 D:yz P:y P:z D:yz D:yz D:xz D:x2-y2 D:yz D:z2 S D:z2 S D:z2 P:y P:y D:x2-y2 S D:xz D:z2 D:yz D:yz S S P:z P:z P:z S D:z2 S D:z2 D:x2-y2 P:z D:xy P:y D:z2 D:yz D:xy D:x2-y2 S P:y P:y D:xy -3.979 -3.979 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -0.233 -0.233 3.276 -2.920 -0.233 -0.233 3.276 -2.920 3.276 3.276 -2.920 -2.920 0.995 -2.920 0.995 3.276 -0.233 -0.233 3.276 -3.979 3.276 3.276 -2.920 -2.920 10.602 10.602 -0.233 10.312 -0.233 -3.979 3.276 -3.979 -2.920 -2.920 -9.877 3.276 10.312 -2.920 3.276 3.276 -2.920 -3.979 -9.877 10.312 -2.920 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.80 1.33 0.00 0.00 0.80 0.00 0.00 0.80 1.00 1.33 0.00 0.80 32 29 34 36 28 30 32 31 36 30 34 28 34 28 29 34 36 29 31 32 36 31 30 36 29 28 32 29 30 32 32 30 34 35 33 29 29 32 31 20 30 28 33 36 32 32 26 29 6 33 29 30 33 34 13 27 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 Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O O Nb 4.135 0.00 202 A 14.67 13.03 -10.31 7.93 -7.47 6.18 6.17 5.28 4.53 4.30 4.17 4.14 3.70 3.62 2.66 2.65 -2.46 2.41 2.33 2.23 2.22 1.97 -1.81 1.71 1.47 1.35 1.35 1.30 1.26 1.23 1.17 1.17 1.14 1.12 1.03 2 2 2 1 2 1 1 1 2 2 1 1 1 1 2 2 2 2 1 2 2 3 2 2 2 2 2 2 2 1 1 1 2 2 1 P:x P:x S D:xy S D:xy D:x2-y2 D:z2 D:xz D:xy P:x D:x2-y2 D:z2 P:x P:y D:xz S D:x2-y2 P:x D:xz D:xy S P:x D:x2-y2 D:xz D:xz D:xy D:xz D:x2-y2 P:x D:xz D:xy D:yz D:x2-y2 P:y -0.233 -0.233 -3.979 -2.920 -3.979 -2.920 -2.920 -2.920 3.276 3.276 -9.877 -2.920 -2.920 -9.877 -0.233 3.276 -3.979 3.276 -9.877 3.276 3.276 0.995 10.312 3.276 3.276 3.276 3.276 3.276 3.276 -9.877 -2.920 -2.920 3.276 3.276 -9.877 0.00 0.00 1.00 0.80 1.00 0.80 0.80 0.80 0.00 0.00 1.33 0.80 0.80 1.33 0.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.80 0.80 0.00 0.00 1.33 31 35 35 31 31 35 31 31 28 30 21 35 35 22 35 29 33 30 3 34 29 35 22 36 36 32 28 35 31 24 28 30 31 35 22 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O 4.165 0.00 203 A 9.83 8.49 7.79 6.35 6.20 5.86 -4.96 4.67 4.36 4.15 4.01 3.82 3.75 3.37 3.33 3.24 -3.08 -3.01 -2.80 2.78 -2.57 2.55 2.45 -2.41 -2.40 2.34 2.32 2.30 2.18 2.13 1.97 -1.96 1.91 1.88 1.81 1.70 -1.70 -1.67 -1.65 1.63 1.56 -1.50 1.49 1.46 1.43 1.41 1.34 -1.30 1.15 1.09 -1.09 1.05 -1.00 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 2 2 1 1 1 2 2 2 2 1 1 2 1 2 2 2 2 1 2 2 1 2 2 2 2 2 1 2 1 1 D:xz D:z2 D:xz D:yz D:yz D:z2 P:x D:yz D:yz D:z2 D:xz D:xz D:xy D:z2 D:yz D:z2 P:z P:z P:z D:xy S D:z2 D:z2 S P:y D:x2-y2 D:yz D:z2 D:x2-y2 D:xy D:yz P:z D:x2-y2 P:z D:xz P:z S S P:x D:yz D:xy P:z D:yz P:y D:xz D:xz D:x2-y2 P:y P:z P:z P:z D:xz D:yz 3.276 3.276 3.276 3.276 3.276 3.276 -0.233 -2.920 3.276 3.276 3.276 -2.920 3.276 3.276 -2.920 -2.920 -0.233 -0.233 -0.233 -2.920 -3.979 3.276 -2.920 -3.979 -0.233 -2.920 -2.920 -2.920 3.276 3.276 3.276 10.312 -2.920 -9.877 3.276 -9.877 -3.979 -3.979 -0.233 3.276 -2.920 -0.233 3.276 -9.877 3.276 3.276 3.276 -0.233 -0.233 -9.877 10.312 -2.920 -2.920 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 0.80 0.00 0.00 0.00 0.80 1.00 0.00 0.80 1.00 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 1.33 0.00 1.33 1.00 1.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.80 0.80 33 32 29 30 28 28 29 32 29 33 30 33 33 30 30 28 32 33 30 34 29 35 29 32 28 29 33 36 36 32 34 17 33 25 28 22 28 30 32 32 29 35 36 16 32 35 34 32 28 17 13 36 29 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 O Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb 4.313 0.00 204 A 15.83 7.73 7.73 7.41 7.36 5.46 4.98 -4.90 -4.67 -4.59 4.52 -4.27 3.92 3.91 3.82 3.73 3.58 -3.45 3.41 -3.22 3.08 2.74 2.71 2.63 2.43 -2.29 -2.23 -2.22 2.20 2.17 2.13 2.12 -2.06 1.91 1.89 1.86 1.72 -1.69 1.64 1.59 -1.57 1.54 1.52 -1.52 1.51 1.49 1.42 1.35 1.31 1.26 -1.22 1.21 1.19 1.15 -1.09 1.05 1.04 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 1 2 1 2 2 1 2 2 2 2 2 2 1 2 2 1 1 2 1 2 1 2 2 2 2 2 2 2 2 1 3 1 1 1 3 1 2 1 1 D:xz D:yz D:xz D:xz D:xz D:z2 D:yz P:x P:z P:y D:x2-y2 P:x D:yz D:yz D:yz D:x2-y2 D:xy P:z D:yz P:z D:z2 D:z2 D:yz D:xy D:x2-y2 P:z P:y P:z D:xz D:yz D:yz D:xy P:x P:z D:x2-y2 D:yz D:xy P:z D:xz D:z2 P:x D:xy D:z2 P:z D:xy D:xy D:xz D:z2 S D:yz D:xy P:y S D:xz P:y D:xz D:xz 3.276 3.276 3.276 3.276 3.276 -2.920 3.276 -0.233 -0.233 -0.233 3.276 -0.233 3.276 -2.920 3.276 3.276 3.276 -0.233 -2.920 -0.233 -2.920 3.276 3.276 -2.920 3.276 -0.233 -0.233 -0.233 3.276 3.276 -2.920 3.276 -0.233 -9.877 -2.920 3.276 -2.920 10.312 -2.920 3.276 -0.233 3.276 3.276 -0.233 3.276 3.276 3.276 -2.920 0.995 -2.920 -2.920 -9.877 0.995 -2.920 -0.233 -2.920 -2.920 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 0.80 0.00 0.00 0.00 0.00 0.80 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 1.33 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 0.80 0.80 1.33 0.00 0.80 0.00 0.80 0.80 31 34 35 28 32 33 36 28 31 29 31 32 31 33 30 30 29 35 29 32 32 29 35 34 35 34 36 30 36 29 36 31 30 26 33 32 30 21 28 28 29 36 36 29 34 30 34 34 36 31 29 18 34 35 31 31 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 O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb 4.379 0.00 205 A 6.85 5.87 5.30 5.15 5.07 4.67 4.61 4.44 3.84 3.55 3.36 3.17 2.95 2.84 2.76 2.50 -2.45 2.45 -2.38 -2.35 2.34 2.13 -2.09 -2.05 -1.95 1.89 1.85 1.83 1.80 1.75 1.74 1.71 1.56 -1.46 -1.42 1.42 1.40 1.34 1.33 1.31 1.25 1.23 1.20 -1.06 1.05 1.05 1 2 2 1 1 1 2 2 2 1 1 1 1 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 1 2 2 2 1 2 2 1 2 1 1 2 2 1 2 D:z2 D:xy P:y D:xy D:x2-y2 D:z2 D:yz D:x2-y2 S P:y D:z2 P:y D:yz P:y P:x D:xy S P:y S S D:z2 D:yz P:y P:z S D:xy S D:yz P:x S D:yz D:x2-y2 P:z P:x P:y P:y D:xy D:xz D:z2 D:yz D:z2 D:xy D:xz P:y D:xz D:xz -2.920 3.276 -0.233 -2.920 -2.920 -2.920 3.276 3.276 -3.979 -9.877 -2.920 -9.877 -2.920 -0.233 -0.233 -2.920 -3.979 -0.233 -3.979 -3.979 3.276 -2.920 -0.233 -0.233 -3.979 3.276 -3.979 3.276 -0.233 -3.979 -2.920 -2.920 -0.233 -0.233 10.312 -9.877 3.276 3.276 -2.920 3.276 -2.920 -2.920 3.276 10.312 -2.920 3.276 0.80 0.00 0.00 0.80 0.80 0.80 0.00 0.00 1.00 1.33 0.80 1.33 0.80 0.00 0.00 0.80 1.00 0.00 1.00 1.00 0.00 0.80 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.80 0.80 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.00 34 35 32 29 30 32 31 29 32 16 30 22 29 30 29 30 30 29 33 28 30 32 34 36 36 28 34 34 31 29 30 29 32 33 22 1 36 29 35 35 29 35 28 1 29 31 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O 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 Nb Nb O Nb Nb 4.386 0.00 206 A 10.23 7.88 7.76 5.97 5.40 5.20 5.10 -4.51 4.49 4.43 3.87 3.26 2.95 -2.94 2.75 2.61 2.55 2.50 -2.47 2.37 2.19 1.91 1.78 -1.75 -1.74 1.65 1.63 -1.59 1.56 1.55 -1.51 1.47 1.34 1.34 1.32 1.26 -1.24 1.21 1.21 1.20 1.17 1.17 1.13 1.10 -1.10 1.09 -1.07 -1.06 1.02 1.00 1 2 1 2 1 2 1 2 2 2 2 2 1 2 2 1 2 2 2 1 1 3 3 2 2 2 1 2 2 1 2 2 2 2 1 1 2 2 2 1 2 1 2 2 2 1 2 2 2 2 D:z2 D:xz D:z2 D:xy D:yz D:xz D:yz P:z D:xz D:yz D:x2-y2 P:z D:xz P:x D:z2 D:xy S D:xz P:y P:z D:z2 S S P:y S P:z P:z P:x P:y P:z S P:z D:xz D:yz P:y D:xz P:z D:xz D:yz D:x2-y2 S P:z D:x2-y2 D:x2-y2 P:x D:z2 P:z P:z D:x2-y2 D:xy -2.920 3.276 -2.920 3.276 -2.920 3.276 -2.920 -0.233 3.276 3.276 3.276 -0.233 -2.920 -0.233 3.276 -2.920 -3.979 3.276 -0.233 -9.877 -2.920 0.995 0.995 -0.233 -3.979 -0.233 -9.877 -0.233 -0.233 -9.877 -3.979 -0.233 3.276 3.276 -9.877 -2.920 10.312 3.276 3.276 -2.920 -3.979 -9.877 3.276 3.276 -0.233 -2.920 10.312 -0.233 3.276 3.276 0.80 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 1.33 1.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 0.80 1.00 1.33 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 28 35 32 34 28 31 36 31 32 32 31 28 35 29 36 36 36 29 36 22 35 29 32 32 34 32 5 34 29 6 32 29 36 28 25 31 21 30 36 30 29 25 36 30 32 30 22 34 29 36 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 O Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb 4.439 0.00 207 A 12.57 12.23 7.94 7.70 -6.39 4.56 4.52 4.32 4.17 -3.94 3.87 -3.67 3.46 2.78 2.66 2.56 -2.22 2.09 2.04 1.79 1.67 1.67 1.63 1.63 -1.61 1.60 1.52 1.50 1.49 1.41 1.23 1.23 1.20 1.15 1.12 1.12 1.11 1.10 1.10 -1.08 1.06 1.04 1.04 -1.03 1.02 2 2 2 2 2 2 1 2 2 3 2 3 2 1 2 1 2 2 1 2 1 1 1 2 2 2 2 2 1 2 1 3 2 2 2 1 1 2 2 2 2 3 2 2 2 S S S S P:y D:xy D:x2-y2 D:xy P:z S D:z2 S D:x2-y2 D:yz S D:x2-y2 P:x P:y D:z2 P:z D:xy D:xy D:x2-y2 S P:x D:x2-y2 D:xz S P:z D:xy D:x2-y2 S D:xz D:xz D:yz D:z2 D:z2 S P:x P:z D:yz S P:x P:y D:yz -3.979 -3.979 -3.979 -3.979 -0.233 3.276 -2.920 3.276 -0.233 0.995 3.276 0.995 3.276 -2.920 -3.979 -2.920 -0.233 -0.233 -2.920 -0.233 -2.920 -2.920 -2.920 -3.979 -0.233 3.276 3.276 -3.979 -9.877 3.276 -2.920 0.995 3.276 3.276 3.276 -2.920 -2.920 -3.979 -0.233 -0.233 3.276 0.995 -0.233 -0.233 3.276 1.00 1.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.80 1.00 0.00 0.00 0.00 1.00 1.33 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 29 34 36 31 31 33 29 32 29 32 32 31 32 33 29 29 29 33 29 34 35 35 30 35 30 28 28 25 28 31 36 29 31 30 36 35 31 34 31 32 34 33 32 31 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 Nb Nb Nb Nb Nb 4.519 0.00 208 A 12.18 4.60 4.24 3.97 3.87 3.51 2.91 2.71 2.56 2.46 2.37 2.34 2.22 2.05 1.89 1.85 1.84 1.81 1.67 1.64 1.47 1.46 1.43 1.30 1.29 1.28 1.25 1.13 1.11 1.08 1.08 1.00 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 D:z2 D:yz D:z2 D:z2 P:y P:z D:x2-y2 D:z2 D:xy P:y D:z2 D:xz P:z P:z D:xy D:yz P:y D:yz D:x2-y2 D:z2 P:y D:yz D:z2 D:z2 D:x2-y2 D:x2-y2 D:yz P:z P:z D:x2-y2 D:yz D:x2-y2 -2.920 -2.920 -2.920 -2.920 -9.877 -9.877 -2.920 3.276 -2.920 -9.877 -2.920 -2.920 -9.877 -9.877 -2.920 3.276 -9.877 -2.920 -2.920 3.276 -9.877 -2.920 -2.920 -2.920 -2.920 -2.920 3.276 -9.877 -9.877 3.276 -2.920 3.276 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.00 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.00 1.33 0.80 0.80 0.00 1.33 0.80 0.80 0.80 0.80 0.80 0.00 1.33 1.33 0.00 0.80 0.00 31 31 30 28 10 8 29 31 31 24 34 28 5 14 30 35 14 30 28 35 13 32 33 32 31 36 28 6 19 30 33 35 Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb O O Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb Nb Nb 4.575 0.00 209 A 6.04 5.61 5.43 4.50 3.86 3.73 3.70 3.67 3.57 3.32 2.96 2.96 2.82 2.57 2.47 2.37 2.29 2.02 -1.99 1.98 1.96 1.89 -1.80 1.78 1.75 1.71 1.69 1.63 1.56 1.54 1.42 1.36 1.30 -1.25 -1.24 1.21 -1.21 1.10 1.06 1.05 1.02 2 1 2 1 1 2 2 1 2 2 2 2 2 1 1 2 1 1 2 2 2 1 2 1 1 2 2 1 1 1 2 2 2 2 2 2 2 1 1 1 1 D:xy D:z2 D:yz D:z2 D:x2-y2 D:xz D:yz D:yz D:x2-y2 D:xz D:z2 D:z2 D:xy D:xz D:yz D:yz P:y D:xz P:x P:y D:x2-y2 P:z P:x P:z D:z2 P:z D:z2 D:xy D:z2 P:y D:z2 D:xy D:xz P:z P:x D:xy P:x D:z2 P:x D:x2-y2 P:z 3.276 -2.920 3.276 -2.920 -2.920 3.276 3.276 -2.920 3.276 3.276 3.276 3.276 3.276 -2.920 -2.920 3.276 -9.877 -2.920 -0.233 -0.233 3.276 -9.877 -0.233 -9.877 -2.920 -0.233 3.276 -2.920 -2.920 -9.877 3.276 3.276 3.276 -0.233 -0.233 3.276 -0.233 -2.920 -9.877 -2.920 -9.877 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 1.33 0.80 0.00 0.00 0.00 1.33 0.00 1.33 0.80 0.00 0.00 0.80 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.80 1.33 34 29 29 35 30 32 31 28 32 36 28 31 36 32 35 30 12 31 32 29 31 4 36 6 28 32 35 32 30 1 33 30 29 34 34 29 29 33 14 35 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb O 4.654 0.00 210 A 5.32 3.99 3.80 3.65 3.55 3.13 2.96 2.86 2.79 2.65 2.52 2.50 2.49 2.47 2.18 -1.99 1.92 1.91 1.88 1.77 1.69 1.67 1.62 1.60 1.60 1.55 1.54 1.52 1.50 1.48 1.24 1.22 1.15 1.14 1.14 1.12 1.08 1.07 1.04 1.04 1 1 1 2 1 2 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 D:x2-y2 D:xy D:xy D:x2-y2 D:yz D:xz D:xz D:z2 D:yz D:x2-y2 D:z2 D:z2 P:x D:xy P:z P:z P:x D:xz D:xy P:x D:x2-y2 D:x2-y2 P:z D:z2 P:z D:z2 D:xy P:x D:xy P:x D:x2-y2 D:x2-y2 D:yz P:x D:z2 P:x D:yz D:z2 P:x P:z -2.920 -2.920 -2.920 3.276 -2.920 3.276 3.276 -2.920 -2.920 3.276 3.276 3.276 -9.877 -2.920 -9.877 -0.233 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 3.276 3.276 -9.877 3.276 -9.877 -2.920 -2.920 -2.920 -9.877 -2.920 -0.233 3.276 -2.920 -9.877 -9.877 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 1.33 0.80 1.33 0.00 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.00 0.00 1.33 0.00 1.33 0.80 0.80 0.80 1.33 0.80 0.00 0.00 0.80 1.33 1.33 28 32 28 32 30 35 33 30 35 29 35 30 23 29 5 35 7 35 30 24 35 32 9 29 1 29 32 14 35 12 30 34 31 10 35 29 28 31 8 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O Nb Nb O Nb O Nb Nb O Nb O Nb Nb Nb O Nb Nb Nb Nb O O 4.725 0.00 211 A 8.45 6.23 5.77 4.27 3.60 3.22 2.89 2.87 2.71 2.43 2.26 2.21 2.17 2.05 1.99 1.98 1.98 1.94 1.83 1.82 -1.71 1.64 1.62 1.61 1.61 1.59 1.52 1.51 1.48 1.44 1.43 1.36 1.36 1.33 1.31 1.28 1.26 -1.25 -1.17 1.15 1.14 1.10 1 1 2 2 2 1 1 1 2 2 1 2 2 1 2 1 2 2 1 1 2 2 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 1 2 D:z2 D:z2 D:x2-y2 D:xy D:x2-y2 D:yz D:x2-y2 P:y D:x2-y2 S D:xy S D:xz D:x2-y2 P:y D:yz D:xy D:yz P:y D:xy P:x D:xy D:x2-y2 D:z2 D:x2-y2 P:x D:xy D:xz P:x P:z S P:x P:y P:x D:xy P:x P:z P:y P:y P:x P:y D:x2-y2 -2.920 -2.920 3.276 3.276 3.276 -2.920 -2.920 -9.877 3.276 -3.979 -2.920 -3.979 3.276 -2.920 -0.233 -2.920 3.276 3.276 -9.877 -2.920 -0.233 3.276 -2.920 3.276 3.276 -9.877 3.276 -2.920 -9.877 -9.877 -3.979 -9.877 -9.877 -9.877 3.276 -9.877 -0.233 -0.233 -0.233 -9.877 -9.877 3.276 0.80 0.80 0.00 0.00 0.00 0.80 0.80 1.33 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.33 0.80 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.80 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 0.00 0.00 0.00 1.33 1.33 0.00 29 30 32 33 30 28 33 1 28 29 32 32 33 32 32 32 29 29 2 28 31 32 31 29 31 23 28 32 14 2 35 7 5 10 36 9 29 30 28 24 9 29 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb O O O Nb O Nb Nb Nb O O Nb 4.740 0.00 212 A -10.50 -8.57 5.81 5.70 5.69 5.22 5.12 4.19 4.11 3.98 3.97 3.71 3.53 3.38 3.11 2.90 2.86 2.77 2.65 2.45 2.30 2.25 2.24 2.19 -2.02 1.98 1.96 1.94 1.74 1.74 1.72 1.71 1.67 1.63 -1.62 1.62 -1.54 1.49 -1.48 1.35 1.33 1.27 1.26 1.07 1.01 2 2 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 1 1 3 1 2 1 1 2 1 2 1 1 3 3 2 1 1 2 3 2 1 2 1 1 1 1 1 1 S S D:xy D:x2-y2 D:x2-y2 P:x D:z2 D:xy S D:x2-y2 S D:xy D:z2 D:x2-y2 P:z S S P:x D:x2-y2 S P:x D:xy P:y D:z2 P:x D:z2 D:xy D:x2-y2 P:x S S P:y P:x D:z2 P:x S P:x D:xy P:y D:xy D:xy P:x P:z P:y P:z -3.979 -3.979 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -3.979 -2.920 -3.979 -2.920 -2.920 3.276 -0.233 -3.979 -3.979 -9.877 -2.920 0.995 -9.877 3.276 -9.877 -2.920 -0.233 -2.920 3.276 -2.920 -9.877 0.995 0.995 -0.233 -9.877 -2.920 10.312 0.995 -0.233 -2.920 -0.233 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 1.00 1.00 0.80 0.80 0.80 1.33 0.80 0.80 1.00 0.80 1.00 0.80 0.80 0.00 0.00 1.00 1.00 1.33 0.80 0.00 1.33 0.00 1.33 0.80 0.00 0.80 0.00 0.80 1.33 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 1.33 1.33 1.33 1.33 35 31 30 30 28 3 28 28 29 35 32 35 35 35 32 28 30 21 31 31 24 35 12 29 35 30 31 32 8 35 32 29 4 31 3 29 31 32 33 29 31 23 6 13 8 Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb O O O O 4.898 0.00 213 A 13.27 8.45 7.87 6.47 5.78 5.74 -5.42 5.28 4.91 4.78 -4.38 4.07 3.97 3.60 3.60 -3.56 -3.55 3.06 -2.90 -2.64 2.63 -2.62 2.60 2.56 2.29 2.29 2.04 2.03 1.91 1.77 1.75 1.74 1.72 1.70 -1.65 -1.58 1.57 -1.46 1.40 -1.38 1.30 1.30 1.29 1.25 1.25 -1.23 1.23 1.22 1.20 1.20 1.15 1.14 1.14 1.01 -1.00 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 2 2 1 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 3 1 3 2 1 2 2 2 D:xy D:xz D:xz D:xy D:x2-y2 D:xy P:y D:xy D:z2 D:x2-y2 P:y D:xy D:xy D:yz D:xy P:x P:x D:x2-y2 S P:x D:x2-y2 P:z D:xy D:z2 D:yz D:xy S S D:xz S D:xy D:x2-y2 S D:x2-y2 P:x P:x D:xz P:y D:x2-y2 P:y S S D:yz D:xy D:z2 P:y P:z S D:x2-y2 S D:xz P:x D:xz D:yz P:z 3.276 3.276 3.276 3.276 3.276 3.276 -0.233 -2.920 3.276 -2.920 -0.233 3.276 3.276 3.276 3.276 -0.233 -0.233 3.276 -3.979 -0.233 3.276 -0.233 -2.920 -2.920 3.276 -2.920 -3.979 -3.979 3.276 -3.979 3.276 -2.920 -3.979 3.276 10.312 10.312 -2.920 -0.233 -2.920 -0.233 -3.979 -3.979 3.276 3.276 3.276 10.312 -0.233 0.995 -2.920 0.995 3.276 -9.877 3.276 3.276 10.312 0.00 0.00 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 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 1.00 1.00 0.00 1.00 0.00 0.80 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 35 36 33 34 34 28 33 33 30 34 35 33 30 33 36 29 32 28 35 35 33 33 35 36 30 31 30 28 35 32 31 36 29 32 27 20 36 32 31 34 36 34 36 29 33 5 32 34 30 36 29 20 28 28 11 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 Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb O 5.029 0.00 214 A 12.99 9.36 9.14 -8.10 7.79 7.25 -7.02 6.20 5.69 4.83 4.74 4.60 3.87 3.53 -3.22 3.13 -3.09 3.06 -3.01 2.98 2.75 2.68 2.64 2.39 -2.34 2.34 2.25 2.25 2.23 2.14 2.05 2.05 -2.04 2.03 1.81 -1.77 -1.71 1.71 1.64 1.52 -1.52 1.49 1.42 -1.41 -1.39 1.34 1.28 -1.22 -1.17 1.12 1.03 1.02 1.02 2 2 2 2 2 2 2 2 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 2 2 2 2 2 1 2 2 2 3 3 2 2 2 2 2 2 2 1 D:xy S S S D:z2 D:yz P:x D:yz D:z2 D:z2 D:x2-y2 D:x2-y2 D:yz D:z2 S S P:y D:xz S D:z2 S D:xy D:x2-y2 D:xy P:y D:x2-y2 S P:z D:yz P:x P:x D:z2 S P:y P:y P:z P:x P:x D:z2 D:xz P:x D:xy D:yz S S P:y P:z P:y P:x D:x2-y2 P:y D:x2-y2 D:xy 3.276 -3.979 -3.979 -3.979 3.276 3.276 -0.233 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -3.979 -3.979 -0.233 3.276 -3.979 3.276 -3.979 3.276 3.276 -2.920 -0.233 3.276 -3.979 -0.233 3.276 -0.233 -9.877 3.276 -3.979 -0.233 -0.233 -0.233 -0.233 -0.233 3.276 -2.920 -0.233 3.276 3.276 0.995 0.995 -0.233 -0.233 10.312 10.312 3.276 -0.233 3.276 -2.920 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.80 33 28 30 33 34 35 33 36 33 31 33 32 31 35 36 32 32 35 34 28 29 36 34 34 33 29 35 32 30 36 17 29 31 35 36 36 31 34 36 36 35 31 34 32 29 30 28 19 17 36 34 30 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 O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Jun23-2023 19:59:35 Nodes: 1 Procs: 1 Jun23-2023 19:59:36 Nodes: 1 Procs: 1 0 Jun23-2023 19:59:38 Nodes: 1 Procs: 1 Jun23-2023 19:59:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 19:59:40 Nodes: 1 Procs: 28 *** (NO TITLE) *** -9