NOSYM -5 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 18:51:08 Niobium (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 438.7131399999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nNbNbNbO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:3.1449,1.8127,11.9312;4.0261,5.3243,10.6314;3.9688,8.3183,12.8233;3.6673,5.5497,8.8582;5.8247,5.1975,10.8392;2.6748,.6716,10.556;4.8102,1.3413,12.568;3.3082,6.8434,11.619;5.2706,9.3092,11.9703;4.6503,7.6239,14.3917;2.5317,9.4125,13.2125;3.1397,3.7086,11.257;1.9069,1.6677,13.2947;/R:/0/N:1,3,2,6,7,13,9,10,11,4,5,12,8/E:(1,2)(4,5,6,7,8,9)(10,11)(12,13)/CRV:1.4,2.4,3.4,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Nb ADF 2019 Jun23-2023 18:51:04 1 1 Niobium TZP 3d t21.O ADF 2019 Jun23-2023 18:51:06 1 1 Oxygen TZP 1s 37.23 5.47 43.64 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -6.691 -6.610 -6.558 -6.362 -6.123 -6.104 -6.099 -6.091 -5.841 -5.840 -0.155 0.137 0.317 0.458 0.729 0.976 1.100 1.301 1.487 1.685 A A A A A A A A A A A A A A A A A A A A 0.00000000016404 0.00008022406417 0.00004448801822 1 2 3 4 5 6 7 8 9 10 11 12 13 Nb Nb Nb O O O O O O O O O O 1.9769 2.1798 1.9717 -1.0583 -1.0518 -1.1130 -1.1095 -1.1817 -1.1099 -1.1111 -1.1069 -1.1766 -1.1094 1.9970 1.9643 1.9991 1.9468 1.9485 1.9395 1.9403 1.9336 1.9399 1.9398 1.9405 1.9313 1.9402 6.2431 6.1796 6.2413 5.0895 5.0806 5.1540 5.1494 5.2287 5.1503 5.1517 5.1468 5.2280 5.1496 2.7830 2.6763 2.7880 0.0221 0.0227 0.0195 0.0198 0.0194 0.0197 0.0197 0.0196 0.0174 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 Nb Nb Nb O O O O O O O O O O 2.969337 3.010585 2.965276 -1.335806 -1.328552 -1.397590 -1.392180 -1.452090 -1.394128 -1.396587 -1.394808 -1.457694 -1.395761 2.305140 2.328646 2.304281 -1.151021 -1.131057 -1.226996 -1.215502 -1.168969 -1.218627 -1.221136 -1.224580 -1.153925 -1.226255 2.500613 2.452161 2.725438 -1.178122 -1.171600 -1.286692 -1.265172 -1.348906 -1.310352 -1.335706 -1.318053 -1.188105 -1.275505 -92.21319947 -122.39136220 -288.63297043 326.79031705 1351.82889753 -560.45177301 -1231.43204014 794.78181141 -1673.42669187 -2146.61070893 -59.6530 143.7745 -54.5170 -141.5000 -39.4448 -151.3403 -23.413 2.00 13 A 54.26 35.97 1.93 1.56 1 1 1 1 S S S S -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 8 12 5 4 O O O O -23.217 2.00 14 A 54.81 36.45 1.69 1.52 1.44 1 1 1 1 1 S S P:y D:xy D:yz -26.243 -26.243 -36.755 -2.920 -2.920 2.00 2.00 2.00 0.80 0.80 12 8 2 2 2 O O Nb Nb Nb -22.221 2.00 15 A 46.71 43.39 2.07 1.27 1.22 1.03 1.03 1 1 1 1 1 1 1 S S D:x2-y2 S S P:z P:x -26.243 -26.243 -2.920 -26.243 -26.243 -36.755 -36.755 2.00 2.00 0.80 2.00 2.00 2.00 2.00 5 4 2 12 8 2 2 O O Nb O O Nb Nb -22.011 2.00 16 A 47.24 43.48 4.24 1.75 1.49 1.43 1 1 1 1 1 1 S S D:z2 P:x P:z D:x2-y2 -26.243 -26.243 -2.920 -36.755 -36.755 -2.920 2.00 2.00 0.80 2.00 2.00 0.80 4 5 2 2 2 2 O O Nb Nb Nb Nb -21.903 2.00 17 A 32.41 30.65 30.57 1.08 1 1 1 1 S S S S -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 11 9 10 8 O O O O -21.899 2.00 18 A 32.61 31.17 29.74 1.15 1 1 1 1 S S S S -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 13 6 7 12 O O O O -21.558 2.00 19 A 59.11 21.28 10.81 3.07 2.62 1.35 1.11 1 1 1 1 1 1 2 S S S D:xy P:x D:yz P:x -26.243 -26.243 -26.243 -2.920 -36.755 -2.920 -0.233 2.00 2.00 2.00 0.80 2.00 0.80 0.00 11 9 10 3 3 3 3 O O O Nb Nb Nb Nb -21.554 2.00 20 A 52.80 36.35 3.53 2.08 2.06 1.25 1 1 1 1 1 1 S S D:xz P:z S D:yz -26.243 -26.243 -2.920 -36.755 -26.243 -2.920 2.00 2.00 0.80 2.00 2.00 0.80 13 6 1 1 7 1 O O Nb Nb O Nb -21.546 2.00 21 A 60.11 24.46 6.60 2.40 1.30 1.06 1.04 1.01 1 1 1 1 1 1 1 1 S S S P:x D:x2-y2 D:z2 D:yz D:xz -26.243 -26.243 -26.243 -36.755 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1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 8 8 12 12 2 12 3 2 2 3 5 1 3 4 O O O O Nb O Nb Nb Nb Nb O Nb Nb O -9.149 2.00 25 A 32.68 11.70 10.50 6.34 5.10 5.10 3.53 3.45 1.85 1.75 1.50 1.44 1.33 1.30 1.28 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x D:x2-y2 P:x P:y P:z P:z D:xz D:yz P:x D:xy P:y D:xy D:yz P:x D:yz -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 -0.233 -2.920 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.00 0.80 8 12 2 5 12 12 5 2 3 11 1 8 3 2 2 1 O O Nb O O O O Nb Nb O Nb O Nb Nb Nb Nb -9.031 2.00 26 A 20.36 14.58 7.97 7.11 5.81 5.09 4.66 3.74 3.10 3.04 2.70 2.56 2.31 2.16 2.09 1.94 1.47 1.29 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y D:z2 P:x P:y P:x P:x D:yz D:z2 D:xy P:y D:x2-y2 P:x P:y D:xz P:y P:z P:x D:xz -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 1.33 1.33 0.80 1.33 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5.63 5.20 3.68 3.62 3.37 3.23 2.88 2.88 2.37 2.13 1.99 1.92 1.85 1.73 1.53 1.40 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z D:xy P:x P:z P:x P:z P:x D:xz D:yz D:z2 P:x P:y P:y P:y P:z D:xy D:z2 P:y -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 12 8 8 12 9 3 13 6 9 13 11 1 1 3 7 13 12 8 10 1 1 10 O O O O O Nb O O O O O Nb Nb Nb O O O O O Nb Nb O -8.203 2.00 30 A 9.47 7.18 6.63 6.19 5.85 5.79 5.79 5.61 4.86 4.34 4.18 3.33 3.11 2.94 2.61 2.59 2.45 1.51 1.44 1.35 1.14 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 D:z2 P:z P:x D:x2-y2 P:x P:x P:y P:y P:z P:x P:z P:x D:yz D:x2-y2 P:y P:z P:x D:yz D:z2 P:y P:z -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 -2.920 -9.877 -9.877 -9.877 -2.920 -2.920 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O O O O Nb -7.973 2.00 34 A 16.84 11.80 6.40 4.42 4.21 4.15 3.58 3.41 3.39 3.19 3.17 3.13 2.86 2.45 2.44 2.38 2.27 2.26 1.77 1.68 1.67 1.47 1.32 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:z D:x2-y2 P:y P:y P:x D:xy D:z2 P:x D:z2 P:x P:z P:z P:z P:x P:x D:z2 P:y P:y P:z P:x P:y P:z D:x2-y2 -9.877 -9.877 -2.920 -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 3.276 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 1.33 1.33 0.80 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 0.00 1.33 1.33 1.33 1.33 1.33 1.33 0.80 5 4 3 9 11 12 1 1 8 2 11 6 8 12 4 7 2 6 10 5 13 13 10 2 O O Nb O O O Nb Nb O Nb O O O O O O Nb O O O O O O Nb -7.702 2.00 35 A 12.02 11.24 9.47 7.68 7.03 6.45 5.19 3.78 3.71 3.41 3.07 2.94 2.90 2.05 2.03 1.83 1.56 1.19 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:z P:y P:y P:y P:x P:x P:y D:yz P:z D:x2-y2 D:xy P:x P:x P:z D:z2 P:z D:x2-y2 P:y -9.877 -9.877 -9.877 -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 -2.920 -9.877 -2.920 -0.233 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.00 5 6 10 9 11 13 7 9 7 3 11 1 2 10 13 13 1 7 3 1 O O O O O O O O O Nb O Nb Nb O O O Nb O Nb Nb -7.596 2.00 36 A 11.30 9.13 8.04 6.05 5.76 5.27 5.04 4.38 4.12 4.07 3.99 3.18 3.10 2.49 2.31 2.26 1.91 1.56 1.33 1.28 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y D:yz P:y P:z P:z P:x P:z P:x P:z P:x P:y P:z P:y D:yz P:y P:z P:x D:yz 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 -2.920 -9.877 -9.877 -9.877 -2.920 -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 0.80 1.33 1.33 1.33 0.80 1.33 4 6 13 7 1 6 7 10 4 13 5 11 9 9 5 11 3 4 9 6 2 12 O O O O Nb O O O O O O O O O O O Nb O O O Nb O -7.552 2.00 37 A 21.69 14.88 8.42 6.08 5.12 4.94 4.17 3.49 3.29 3.20 2.93 2.82 1.72 1.59 1.24 1.20 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:x P:z D:xy P:y D:yz D:x2-y2 D:z2 P:z P:x P:y D:xz P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -2.920 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 4 10 11 9 7 6 1 7 2 3 3 13 5 5 3 11 4 O O O O O O Nb O Nb Nb Nb O O O Nb O O -7.490 2.00 38 A 8.61 8.47 6.97 6.40 6.20 5.90 5.24 5.23 5.16 4.69 4.47 2.75 2.25 2.24 1.77 1.71 1.69 1.61 1.25 1.16 1.15 1.12 1.11 1.09 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:z P:z P:y P:z P:x P:x P:y P:x P:y D:xy P:z D:x2-y2 D:z2 P:y D:xz D:x2-y2 P:z D:xy P:x D:z2 D:xz D:x2-y2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -2.920 -9.877 -2.920 -9.877 -2.920 -2.920 3.276 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 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.00 11 13 6 9 13 7 5 4 5 11 10 9 3 10 1 1 12 3 2 8 1 7 3 2 2 O O O O O O O O O O O O Nb O Nb Nb O Nb Nb O Nb O Nb Nb Nb -7.101 2.00 39 A 25.59 7.75 6.82 5.34 4.61 4.52 3.83 3.39 3.05 3.05 2.96 2.73 2.53 2.00 1.88 1.78 1.77 1.69 1.66 1.22 1.03 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:x P:x P:y P:x P:z P:z P:y P:y P:x P:y D:xy D:xy P:y P:z 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 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 5 5 13 4 10 12 13 10 8 5 8 11 13 6 7 2 1 9 12 4 7 O O O O O O O O O O O O O O O Nb Nb O O O O -7.065 2.00 40 A 12.38 10.60 10.59 10.46 9.53 7.12 4.34 3.99 3.19 2.91 2.32 2.10 1.39 1.35 1.28 1.20 1.13 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:z P:x P:x P:x P:x P:x P:x P:y P:x P:z P:z P:z P:y P:y P:z D:xy D:xy 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 -2.920 3.276 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 5 9 11 8 5 7 10 4 4 12 11 8 5 12 11 4 3 3 13 O O O O O O O O O O O O O O O O Nb Nb O -6.945 2.00 41 A 11.86 11.59 10.93 7.17 6.35 5.06 4.86 4.58 4.54 4.39 3.28 3.08 2.33 2.30 2.24 1.66 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:y P:x P:x P:x P:z P:x P:z 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 1.33 1.33 1.33 1.33 1.33 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 6 4 5 10 8 8 13 4 11 10 9 7 8 12 7 6 O O O O O O O O O O O O O O O O O -6.889 2.00 42 A 17.90 13.07 11.07 10.75 8.98 5.23 4.45 3.09 2.81 2.23 1.98 1.81 1.66 1.63 1.57 1.37 1.35 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 P:x P:x P:z P:z P:y P:y P:z P:y P:z P:x P:y 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 -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 0.80 12 7 5 9 8 6 9 7 8 8 12 13 7 11 10 13 1 O O O O O O O O O O O O O O O O Nb -6.691 2.00 43 A 34.67 11.88 7.22 7.09 6.65 5.20 3.69 2.66 2.56 2.50 2.34 1.75 1.40 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:y P:z P:x P:x P:x P:x P:z P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 12 8 6 8 10 10 12 13 7 9 11 12 8 O O O O O O O O O O O O O O -6.610 2.00 44 A 13.01 12.67 11.93 10.87 9.83 7.75 7.55 4.17 2.49 2.23 2.23 1.52 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:x P:y P:z 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 -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 7 11 6 10 9 13 13 7 13 4 9 12 O O O O O O O O O O O O -6.558 2.00 45 A 14.39 12.48 11.17 10.28 10.18 7.04 5.39 4.14 3.52 2.33 1.96 1.80 1.79 1.76 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:z P:y P:x P:x P:y P:z P:x 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 1.33 1.33 1.33 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 10 6 5 9 13 7 13 7 13 8 9 12 11 12 O O O O O O O O O O O O O O O -6.362 2.00 46 A 40.12 39.43 7.67 4.62 1.01 1 1 1 1 1 P:z P:x P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 5 4 4 5 8 O O O O O -6.123 2.00 47 A 17.01 15.57 14.27 11.36 10.86 8.09 4.10 3.52 3.33 1.45 1.42 1.37 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:z P:x P:z P:z P:y 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 1.33 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 9 11 10 7 6 9 13 6 9 7 6 11 O O O O O O O O O O O O O -6.104 2.00 48 A 24.81 19.56 15.45 9.81 7.64 5.10 3.47 2.85 1.23 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:y P:z P:y P:y P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -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 11 10 10 9 11 9 9 6 13 7 8 O O O O O O O O O O O -6.099 2.00 49 A 34.77 18.48 11.82 8.06 7.12 3.16 3.11 2.28 1.96 1.56 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:y P:y P:x P:z P:x -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 7 6 13 6 13 9 11 12 7 10 O O O O O O O O O O -6.091 2.00 50 A 17.73 14.44 8.64 8.56 7.99 7.03 6.63 4.24 3.48 2.96 2.61 2.25 2.05 1.97 1.41 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:z P:z P:y P:y P:x P:x P:z P:z P:z P:x P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 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 10 9 7 9 11 10 9 6 6 12 11 13 8 7 O O O O O O O O O O O O O O O O -5.841 2.00 51 A 21.28 16.56 12.97 9.11 8.09 7.27 6.59 4.26 3.89 3.75 3.50 1.12 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y P:y P:x P:z P:z 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 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 11 9 9 11 6 7 10 13 9 13 11 O O O O O O O O O O O O -5.840 2.00 52 A 23.89 21.62 12.68 11.48 6.48 5.08 3.95 2.87 2.80 2.46 1.70 1.41 1.30 1.17 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:z P:x P:y P:y P:y 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 1.33 1.33 1.33 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 7 13 13 10 11 9 7 9 11 7 6 10 13 9 O O O O O O O O O O O O O O O -0.155 0.00 53 A 18.68 18.61 17.64 17.24 14.89 14.25 3 3 2 2 3 2 S S S S S S 0.995 0.995 -3.979 -3.979 0.995 -3.979 0.00 0.00 1.00 1.00 0.00 1.00 3 1 1 3 2 2 Nb Nb Nb Nb Nb Nb 0.137 0.00 54 A 20.98 15.56 8.67 6.10 4.68 4.04 3.95 2.80 2.59 2.18 1.69 1.69 1.59 1.58 1.35 1.25 1.23 1.14 1.03 1.01 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 D:x2-y2 D:xz D:z2 D:z2 D:xz D:xy D:yz P:x P:z P:y D:z2 P:z P:z D:yz D:xy P:z P:x P:z P:x P:x -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -0.233 -2.920 -2.920 -9.877 -0.233 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.00 0.80 0.80 1.33 0.00 1.33 1.33 1.33 2 2 2 3 2 1 1 4 5 13 1 9 2 3 3 12 2 8 8 12 Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb Nb Nb O Nb O O O 0.317 0.00 55 A 30.83 30.50 22.78 22.63 -5.29 2 2 3 3 2 S S S S P:y -3.979 -3.979 0.995 0.995 -0.233 1.00 1.00 0.00 0.00 0.00 1 3 1 3 2 Nb Nb Nb Nb Nb 0.458 0.00 56 A 23.09 19.16 8.50 5.72 5.45 4.01 3.98 3.73 3.40 1.66 1.57 1.26 1.13 1.02 1 1 1 1 1 2 2 1 1 1 1 2 2 1 D:yz D:xy P:y P:y D:x2-y2 D:xy D:yz D:xy D:z2 P:z D:yz D:z2 D:x2-y2 P:x -2.920 -2.920 -9.877 -9.877 -2.920 3.276 3.276 -2.920 -2.920 -9.877 -2.920 3.276 3.276 -9.877 0.80 0.80 1.33 1.33 0.80 0.00 0.00 0.80 0.80 1.33 0.80 0.00 0.00 1.33 2 2 4 5 3 2 2 1 1 6 1 1 3 7 Nb Nb O O Nb Nb Nb Nb Nb O Nb Nb Nb O 0.729 0.00 57 A 56.38 19.74 10.94 9.40 6.28 6.10 -4.10 -3.38 -3.08 -2.43 2.10 -1.48 1.21 2 3 2 2 3 3 2 2 2 2 4 2 1 S S S S S S P:y P:z P:y P:z S D:x2-y2 D:x2-y2 -3.979 0.995 -3.979 -3.979 0.995 0.995 -0.233 -0.233 -0.233 -0.233 10.602 3.276 -2.920 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 2 2 3 1 3 1 1 2 3 3 2 2 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb 0.976 0.00 58 A 19.17 12.20 7.73 7.56 5.82 5.03 3.88 3.03 2.86 2.86 2.17 2.11 1.63 1.53 1.52 1.44 -1.44 1.24 1.20 1.07 1.03 1.00 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 3 1 1 2 D:xy D:xz D:x2-y2 D:xy P:y D:yz D:x2-y2 P:y P:x P:y S P:z D:x2-y2 D:xy D:yz P:y P:y D:xz S D:yz P:x D:yz -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 -0.233 -9.877 -9.877 -3.979 -9.877 3.276 -2.920 -2.920 -9.877 10.312 -2.920 0.995 -2.920 -9.877 3.276 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.00 1.33 1.33 1.00 1.33 0.00 0.80 0.80 1.33 0.00 0.80 0.00 0.80 1.33 0.00 2 3 3 3 5 2 1 2 11 10 2 9 3 1 3 7 5 2 2 1 10 3 Nb Nb Nb Nb O Nb Nb Nb O O Nb O Nb Nb Nb O O Nb Nb Nb O Nb 1.100 0.00 59 A 22.12 12.83 5.27 4.84 3.82 3.28 2.78 2.77 2.70 2.52 2.22 2.12 2.05 1.92 1.89 1.87 1.62 1.44 1.37 1.34 1.26 1.22 1.20 1.16 1.14 1.14 1.10 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 D:xy D:x2-y2 D:xy D:z2 P:y D:x2-y2 D:xy S D:yz D:x2-y2 D:z2 P:x P:x P:z D:z2 P:x D:xz D:z2 D:x2-y2 P:x P:x P:y P:x D:xz D:x2-y2 D:xz P:y -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 3.276 -3.979 -2.920 3.276 -2.920 -9.877 -9.877 -9.877 3.276 -9.877 -2.920 -2.920 -2.920 -9.877 -0.233 -9.877 -0.233 -2.920 3.276 -2.920 -9.877 0.80 0.80 0.80 0.80 1.33 0.80 0.00 1.00 0.80 0.00 0.80 1.33 1.33 1.33 0.00 1.33 0.80 0.80 0.80 1.33 0.00 1.33 0.00 0.80 0.00 0.80 1.33 1 3 2 1 7 2 1 2 1 3 2 7 5 6 1 4 2 3 1 11 1 11 2 1 1 3 10 Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O O Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb O 1.301 0.00 60 A 18.25 14.58 7.47 7.44 5.01 4.42 3.26 3.24 2.65 2.62 2.60 2.40 2.31 1.83 1.70 1.40 1.28 1.23 1.17 1.14 1.11 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 2 D:z2 D:yz D:yz D:xy D:z2 P:y D:z2 D:xy D:xz D:xz P:z P:z P:y D:xy D:xz P:z P:z D:xy P:z D:z2 D:yz -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 3.276 -2.920 -2.920 3.276 -9.877 -9.877 -9.877 3.276 3.276 -9.877 -9.877 -2.920 -9.877 3.276 3.276 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.80 0.00 1.33 1.33 1.33 0.00 0.00 1.33 1.33 0.80 1.33 0.00 0.00 3 1 3 1 1 13 3 2 3 3 9 11 10 1 1 12 7 3 8 1 1 Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O Nb Nb O O Nb O Nb Nb 1.487 0.00 61 A 17.51 13.34 8.59 5.04 4.60 4.26 4.00 3.41 3.35 2.29 2.22 1.80 1.77 1.75 1.75 1.69 1.65 1.30 1.17 1.17 1.13 1.01 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 D:xz D:z2 D:x2-y2 P:z D:xz D:z2 D:xz D:xy P:y D:z2 P:z P:z D:xy P:y D:z2 D:z2 P:z P:z P:z D:xz P:y D:x2-y2 -2.920 -2.920 -2.920 -9.877 -2.920 -2.920 3.276 -2.920 -9.877 -2.920 -9.877 -0.233 -2.920 -9.877 3.276 3.276 -9.877 -9.877 -9.877 3.276 -9.877 -2.920 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80 1.33 0.80 1.33 0.00 0.80 1.33 0.00 0.00 1.33 1.33 1.33 0.00 1.33 0.80 2 1 1 5 3 3 2 3 6 2 4 2 1 7 1 3 9 12 6 1 9 2 Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb O Nb Nb O O O Nb O Nb 1.685 0.00 62 A 11.83 10.58 9.55 9.28 5.92 5.29 3.66 3.52 3.35 3.15 2.92 2.84 2.82 2.41 2.35 2.19 1.76 1.58 1.36 1.14 1.06 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 D:x2-y2 D:z2 D:xy D:yz D:yz D:z2 P:y D:z2 P:y D:xy D:x2-y2 P:z P:y P:x D:x2-y2 P:y P:y D:yz P:x P:y P:z -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -9.877 -2.920 -9.877 3.276 -2.920 -9.877 -9.877 -9.877 3.276 -9.877 -9.877 -2.920 -9.877 -9.877 -0.233 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.80 1.33 1.33 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.00 3 2 1 2 1 3 13 1 4 1 2 8 8 12 3 10 9 3 6 11 2 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O O Nb O O Nb O O Nb 1.804 0.00 63 A 15.78 12.24 11.19 5.94 4.98 4.88 4.72 4.44 2.88 2.31 2.25 -2.22 2.13 1.65 1.58 1.46 1.43 1.41 1.35 1.34 1.30 1.24 1.23 1.18 1.07 1.02 -1.01 1.01 1 1 1 1 2 1 1 1 1 2 2 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 3 D:yz D:z2 D:yz D:yz P:z D:z2 P:z D:x2-y2 P:z D:xz D:z2 P:z D:z2 P:z P:y P:x P:z D:x2-y2 D:xy P:y P:z P:y P:z D:xy P:y P:y P:z S -2.920 -2.920 -2.920 -2.920 -0.233 -2.920 -9.877 -2.920 -9.877 3.276 3.276 10.312 3.276 -9.877 -0.233 -9.877 -9.877 3.276 -2.920 -9.877 -0.233 -9.877 -9.877 -2.920 -9.877 -9.877 10.312 0.995 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.80 1.33 0.00 0.00 0.00 0.00 1.33 0.00 1.33 1.33 0.00 0.80 1.33 0.00 1.33 1.33 0.80 1.33 1.33 0.00 0.00 2 2 3 1 2 1 12 3 4 1 1 12 2 11 3 8 5 3 1 4 1 7 10 3 11 12 5 2 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O Nb O Nb O O Nb Nb O Nb O O Nb O O O Nb 2.212 0.00 64 A 23.36 12.75 9.13 7.13 5.65 4.36 3.99 3.99 3.99 -3.28 -2.71 2.62 2.43 2.03 1.68 1.57 1.54 1.53 1.36 1.34 -1.33 1.32 1.18 1.18 1.14 1.13 1.13 1.12 1.10 1.09 1.03 1 1 2 2 1 1 1 1 1 2 2 1 2 1 2 1 2 2 2 1 2 2 1 1 1 1 1 2 1 1 1 D:x2-y2 D:xz P:x D:x2-y2 P:x D:yz P:x D:xz P:x P:x P:x D:xz D:z2 P:x D:xz D:x2-y2 P:z P:x D:x2-y2 P:y P:x D:yz D:xy D:x2-y2 D:z2 D:z2 P:z S P:z P:x P:z -2.920 -2.920 -0.233 3.276 -9.877 -2.920 -9.877 -2.920 -9.877 10.312 10.312 -2.920 3.276 -9.877 3.276 -2.920 -0.233 -0.233 3.276 -9.877 10.312 3.276 -2.920 -2.920 -2.920 -2.920 -9.877 -3.979 -9.877 -9.877 -9.877 0.80 0.80 0.00 0.00 1.33 0.80 1.33 0.80 1.33 0.00 0.00 0.80 0.00 1.33 0.00 0.80 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.80 0.80 0.80 1.33 1.00 1.33 1.33 1.33 2 2 2 2 4 3 5 1 12 12 4 3 1 8 1 3 1 1 3 8 8 2 1 1 3 2 7 2 5 10 9 Nb Nb Nb Nb O Nb O Nb O O O Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb O Nb O O O 2.360 0.00 65 A 10.12 8.41 7.28 6.99 6.07 5.65 4.71 4.40 4.38 4.24 4.07 3.56 2.97 2.88 2.60 2.55 -2.39 2.23 1.76 1.65 1.59 1.53 -1.39 1.37 -1.35 1.22 1.19 -1.08 1.06 1.01 1 1 1 2 1 1 1 1 2 2 2 1 3 1 1 2 2 1 2 2 1 1 2 2 2 1 2 2 1 3 D:x2-y2 D:xz D:yz P:z D:x2-y2 D:x2-y2 D:z2 D:xy D:z2 D:yz P:z P:z S P:z D:xy D:x2-y2 P:z P:x D:yz S P:z P:z P:z D:x2-y2 P:z P:z P:z P:x P:z S -2.920 -2.920 -2.920 -0.233 -2.920 -2.920 -2.920 -2.920 3.276 3.276 -0.233 -9.877 0.995 -9.877 -2.920 3.276 10.312 -9.877 3.276 -3.979 -9.877 -9.877 10.312 3.276 10.312 -9.877 -0.233 10.312 -9.877 0.995 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 1.33 0.00 1.33 0.80 0.00 0.00 1.33 0.00 1.00 1.33 1.33 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 1 1 3 1 3 2 2 3 2 1 2 7 3 13 1 1 12 8 2 2 6 8 8 3 7 12 3 8 11 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb Nb O O O Nb O O Nb O O Nb 2.425 0.00 66 A 12.01 9.52 9.35 6.71 6.62 6.57 5.99 5.36 3.77 3.63 3.11 3.03 3.01 2.96 2.89 -2.16 2.15 2.02 1.71 1.61 1.30 -1.30 1.29 1.26 1.23 1.08 1.08 1.04 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 2 1 2 1 3 2 2 2 2 1 1 1 2 D:xz D:x2-y2 P:x D:xy D:xy D:z2 P:x D:yz P:x D:x2-y2 D:yz P:x P:x P:x D:xy P:x P:x D:xz P:x S P:z P:x D:xz D:x2-y2 P:x D:xy P:y P:y -2.920 -2.920 -0.233 3.276 -2.920 -2.920 -0.233 -2.920 -0.233 -2.920 3.276 -9.877 -9.877 -9.877 3.276 10.312 -9.877 3.276 -9.877 0.995 -0.233 10.312 3.276 3.276 -9.877 -2.920 -9.877 -0.233 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 1.33 1.33 1.33 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.80 1.33 0.00 1 1 1 1 3 3 3 3 2 3 2 9 6 10 3 12 13 3 7 2 3 6 1 3 11 2 11 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O O Nb O Nb Nb O Nb Nb O Nb O Nb 2.475 0.00 67 A 11.21 10.50 9.69 8.25 8.18 4.23 3.88 3.59 3.22 3.17 2.83 2.74 2.72 2.42 -2.37 2.34 2.28 -2.27 2.14 1.73 1.52 1.48 1.38 1.30 -1.19 -1.19 1.15 1.12 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 2 2 1 1 2 1 2 2 2 2 1 D:yz D:xy D:xz P:x D:x2-y2 P:x D:yz D:z2 D:xy D:xz P:x P:x P:x P:x P:x P:x D:xz P:x P:z D:yz P:x P:x D:x2-y2 D:yz P:y P:y D:z2 D:xy -2.920 -2.920 -2.920 -0.233 -2.920 -9.877 3.276 -2.920 3.276 -2.920 -9.877 -0.233 -9.877 -9.877 10.312 -9.877 3.276 10.312 -0.233 -2.920 -9.877 -0.233 -2.920 3.276 -0.233 10.312 3.276 -2.920 0.80 0.80 0.80 0.00 0.80 1.33 0.00 0.80 0.00 0.80 1.33 0.00 1.33 1.33 0.00 1.33 0.00 0.00 0.00 0.80 1.33 0.00 0.80 0.00 0.00 0.00 0.00 0.80 3 3 3 3 1 10 3 1 3 1 11 2 9 8 8 6 2 10 3 1 13 1 2 1 2 11 3 2 Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O O O O Nb O Nb Nb O Nb Nb Nb Nb O Nb Nb 2.540 0.00 68 A 13.78 11.47 8.78 5.10 4.81 4.61 4.41 4.26 3.76 3.31 2.75 2.55 2.49 2.17 2.15 2.12 2.08 2.01 1.87 1.79 1.76 -1.58 -1.57 1.55 1.44 1.41 1.14 1.13 1.09 1.07 -1.04 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 1 1 1 2 2 D:xz D:x2-y2 D:z2 D:xz D:yz D:xy P:y P:z D:z2 D:xz P:y D:yz D:x2-y2 P:y P:z P:y D:xy P:z P:z P:y D:xy P:z P:z P:y P:x D:x2-y2 P:z D:xz P:y D:yz P:y -2.920 -2.920 -2.920 -2.920 -2.920 -2.920 -0.233 -0.233 3.276 3.276 -9.877 -2.920 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -0.233 3.276 10.312 10.312 -9.877 -0.233 3.276 -9.877 -2.920 -9.877 3.276 10.312 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.80 1.33 0.00 0.00 3 1 3 2 3 2 3 3 3 3 12 1 3 11 11 9 3 10 9 1 2 8 11 7 1 1 8 1 13 1 13 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O Nb O O Nb Nb O O O Nb Nb O Nb O Nb O 2.703 0.00 69 A 18.51 16.19 9.62 4.20 4.04 3.12 3.01 2.95 2.89 2.87 2.57 2.42 2.25 1.81 1.78 1.77 1.69 1.66 1.64 1.63 1.61 1.50 -1.49 1.40 1.32 1.25 1.16 1.13 -1.11 1.09 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 D:yz D:z2 D:z2 P:y P:z P:y D:x2-y2 D:yz D:yz D:xy D:yz P:z D:xy P:x D:xz P:x D:xz P:z P:y D:z2 D:xy P:y P:y P:z P:x P:y D:x2-y2 P:z P:z P:z -2.920 -2.920 -2.920 -9.877 -0.233 -9.877 3.276 -2.920 3.276 -2.920 3.276 -0.233 -2.920 -0.233 -2.920 -0.233 -2.920 -0.233 -9.877 3.276 -2.920 -9.877 10.312 -9.877 -9.877 -9.877 3.276 -9.877 10.312 -9.877 0.80 0.80 0.80 1.33 0.00 1.33 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 1.33 0.00 0.80 1.33 0.00 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1 1 2 12 3 6 2 2 2 2 1 1 1 1 2 3 3 2 7 3 3 13 7 4 13 4 1 7 8 5 Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O O O Nb O O O 2.794 0.00 70 A 17.57 11.90 6.92 6.75 4.30 4.13 3.97 3.62 3.60 3.19 2.68 2.66 2.35 2.32 2.23 2.04 1.92 1.81 1.58 1.47 1.41 1.30 1.28 1.24 1.20 1.10 -1.08 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 2 D:xz D:xy D:xy D:yz D:x2-y2 D:yz D:x2-y2 P:y D:x2-y2 D:z2 D:xy P:z D:z2 D:xz D:xz D:yz P:z P:z P:z P:z D:z2 P:z D:z2 P:y P:y P:z P:y -2.920 -2.920 -2.920 -2.920 3.276 -2.920 -2.920 -9.877 -2.920 -2.920 3.276 -9.877 3.276 -2.920 3.276 3.276 -9.877 -9.877 -9.877 -0.233 3.276 -9.877 -2.920 -9.877 -9.877 -9.877 10.312 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33 0.80 0.80 0.00 1.33 0.00 0.80 0.00 0.00 1.33 1.33 1.33 0.00 0.00 1.33 0.80 1.33 1.33 1.33 0.00 1 3 2 2 3 3 1 8 3 2 3 8 1 2 2 3 13 7 6 1 3 11 3 11 10 4 10 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb O O O Nb Nb O Nb O O O O 3.175 0.00 71 A 11.58 9.38 8.85 8.41 8.14 6.22 5.99 5.75 4.85 4.78 4.36 3.60 2.82 -2.80 2.58 -2.22 -2.20 2.15 2.07 1.48 1.45 -1.38 1.15 1.13 1.04 1.01 2 2 2 2 2 2 2 1 2 2 3 2 3 2 2 2 2 2 1 2 1 2 4 2 1 1 D:yz P:y P:z P:z D:z2 P:y D:yz D:xz S D:xz S P:z S P:y D:z2 P:z S S D:x2-y2 D:xz D:z2 P:y S D:x2-y2 D:xy S 3.276 -0.233 -0.233 -0.233 3.276 -0.233 3.276 -2.920 -3.979 3.276 0.995 -0.233 0.995 10.312 3.276 10.312 26.213 -3.979 -2.920 3.276 -2.920 10.312 10.602 3.276 -2.920 -26.243 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 2.00 2 2 3 2 1 3 3 1 3 2 3 1 2 4 2 12 8 2 1 1 1 12 3 1 1 8 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb Nb Nb O Nb Nb Nb O 3.225 0.00 72 A 12.22 8.44 8.31 8.28 8.10 6.36 5.50 4.88 4.44 3.98 3.39 -3.33 3.20 -3.19 2.99 2.60 2.38 2.03 2.01 1.89 1.65 1.56 1.52 1.39 1.29 1.13 1.12 1.11 2 2 2 2 2 2 3 3 1 2 2 2 2 2 1 2 2 2 2 2 1 1 2 4 1 4 1 2 P:y D:yz P:x P:y P:z S S S D:xz D:xy S P:y D:x2-y2 S D:z2 D:x2-y2 D:yz D:z2 P:z D:xz D:xy S D:xy S D:xy S P:y P:x -0.233 3.276 -0.233 -0.233 -0.233 -3.979 0.995 0.995 -2.920 3.276 -3.979 10.312 3.276 26.213 -2.920 3.276 3.276 3.276 -0.233 3.276 -2.920 -26.243 3.276 10.602 -2.920 10.602 -9.877 -0.233 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 2.00 0.00 0.00 0.80 0.00 1.33 0.00 1 1 2 2 2 2 1 2 3 1 1 13 1 12 2 3 2 3 1 3 3 12 2 2 1 1 13 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb 3.493 0.00 73 A 15.14 11.06 9.78 9.65 8.22 6.34 5.73 5.38 4.52 4.32 4.01 3.58 2.63 -2.57 2.27 -2.13 2.12 -2.01 1.90 1.89 -1.47 -1.33 1.31 1.27 -1.27 -1.24 -1.23 1.23 1.17 -1.05 -1.01 2 2 2 2 2 2 2 3 2 2 2 2 1 2 1 2 2 2 2 1 2 2 2 1 2 2 2 2 1 2 2 D:xz D:yz P:y P:z D:x2-y2 P:x D:xz S D:xy D:x2-y2 D:xz D:yz D:xz P:z D:x2-y2 P:y D:x2-y2 P:x S D:z2 P:y P:z D:xy D:xy P:z P:y S P:x D:x2-y2 S S 3.276 3.276 -0.233 -0.233 3.276 -0.233 3.276 0.995 3.276 3.276 3.276 3.276 -2.920 10.312 -2.920 -0.233 3.276 10.312 -3.979 -2.920 10.312 -0.233 3.276 -2.920 10.312 10.312 26.213 -0.233 -2.920 26.213 26.213 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 0.80 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 2 2 2 1 1 2 3 3 2 3 1 3 2 12 3 3 2 4 2 1 11 3 3 2 5 5 7 1 2 8 6 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb O O O Nb Nb O O 3.558 0.00 74 A 21.12 15.04 7.77 7.32 6.86 6.15 5.63 4.61 4.08 3.87 -2.95 2.73 2.34 2.34 -2.25 1.69 -1.65 1.64 1.64 1.53 1.48 1.28 1.25 -1.22 1.13 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 1 2 1 2 1 1 1 2 2 1 D:xz P:x D:yz D:xz D:xz D:xy D:xy D:xy D:x2-y2 D:z2 S D:xz D:x2-y2 D:z2 P:x P:x P:z D:z2 P:x D:z2 D:xz P:z D:x2-y2 P:x D:x2-y2 3.276 -0.233 3.276 3.276 3.276 3.276 -2.920 3.276 3.276 3.276 26.213 -2.920 3.276 3.276 10.312 -9.877 10.312 -2.920 -0.233 -2.920 -2.920 -9.877 3.276 10.312 -2.920 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 0.00 0.00 1.33 0.00 0.80 0.00 0.80 0.80 1.33 0.00 0.00 0.80 2 1 2 1 3 2 3 3 1 2 7 2 2 3 12 9 5 3 2 2 3 9 3 4 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O O Nb Nb Nb Nb O Nb O Nb 3.681 0.00 75 A 24.22 14.94 11.73 7.89 6.01 4.97 4.82 3.47 3.35 3.19 3.07 2.68 2.22 -1.95 -1.68 1.56 -1.35 1.27 -1.26 1.19 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 2 2 1 2 1 D:xy D:xy P:x D:x2-y2 D:yz P:x P:x D:z2 P:z D:xy D:xy D:z2 D:yz P:x S D:yz S D:x2-y2 P:z D:yz 3.276 3.276 -0.233 3.276 -2.920 -0.233 -0.233 3.276 -0.233 -2.920 -2.920 3.276 3.276 10.312 26.213 3.276 26.213 -2.920 10.312 -2.920 0.00 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 0.80 0.00 0.80 2 1 3 1 3 1 2 3 2 3 1 1 3 6 9 1 11 2 13 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb O Nb 3.746 0.00 76 A 16.75 13.42 12.96 11.78 5.48 4.01 3.94 3.57 3.34 3.20 3.13 2.93 2.71 -2.36 2.27 1.81 1.80 1.64 -1.61 1.57 1.39 -1.32 1.31 -1.22 1.18 1.13 1.12 -1.11 -1.07 1.04 2 2 2 2 1 2 2 3 1 2 2 2 2 2 2 1 3 2 2 2 1 2 1 2 2 1 2 2 2 2 D:x2-y2 P:z D:yz D:xy D:xz D:yz P:x S D:z2 P:x D:z2 P:z D:x2-y2 S P:z P:y S D:xy S D:z2 D:z2 S D:yz P:y D:xz P:x S S P:y D:xy 3.276 -0.233 3.276 3.276 -2.920 3.276 -0.233 0.995 -2.920 -0.233 3.276 -0.233 3.276 26.213 -0.233 -9.877 0.995 3.276 -3.979 3.276 -2.920 26.213 -2.920 -0.233 3.276 -9.877 -3.979 26.213 -0.233 3.276 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 0.00 0.00 1.33 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.33 1.00 0.00 0.00 0.00 3 3 2 2 3 1 2 1 3 1 1 2 2 10 1 8 2 3 3 2 1 13 1 1 1 11 1 12 3 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb 3.830 0.00 77 A 19.66 13.29 10.49 10.27 8.46 6.99 5.04 3.60 2.94 2.94 2.76 1.99 -1.88 -1.79 1.73 1.61 1.60 -1.55 1.53 1.43 -1.39 -1.20 1.18 1.15 1.05 1.04 2 2 2 2 2 2 2 1 1 2 2 1 2 2 1 1 1 2 2 1 2 2 1 1 1 1 D:yz D:z2 D:z2 D:z2 D:xz D:x2-y2 D:xy D:yz P:x P:z D:x2-y2 P:z P:z P:x D:x2-y2 D:z2 D:z2 P:x D:yz P:x S P:z P:z D:yz D:xz D:xy 3.276 3.276 3.276 3.276 3.276 3.276 3.276 -2.920 -9.877 -0.233 3.276 -9.877 10.312 10.312 -2.920 -2.920 -2.920 10.312 3.276 -9.877 26.213 10.312 -9.877 -2.920 -2.920 -2.920 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 1.33 0.00 0.00 0.80 0.80 0.80 0.00 0.00 1.33 0.00 0.00 1.33 0.80 0.80 0.80 3 1 2 3 3 2 3 1 5 3 3 6 9 8 1 2 3 10 1 7 10 6 4 2 1 1 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O Nb Nb Nb O Nb O O O O Nb Nb Nb 3.876 0.00 78 A 15.64 14.13 12.64 10.95 -9.28 8.96 7.86 7.38 4.69 4.29 3.68 3.21 3.12 3.00 2.85 2.74 1.75 1.54 -1.53 1.34 -1.12 -1.05 -1.04 2 2 2 2 2 3 2 2 1 2 2 2 2 2 1 2 1 1 2 1 2 2 2 D:yz D:yz D:x2-y2 P:y S S D:xy P:y D:z2 D:z2 D:xz D:z2 D:yz P:z D:yz D:xz D:xy D:x2-y2 S D:xz P:x S S 3.276 3.276 3.276 -0.233 -3.979 0.995 3.276 -0.233 -2.920 3.276 3.276 3.276 3.276 -0.233 -2.920 3.276 -2.920 -2.920 26.213 -2.920 10.312 26.213 -3.979 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.00 1.00 3 1 2 3 2 2 1 1 3 2 2 3 2 1 1 1 1 1 6 1 6 9 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb 4.043 0.00 79 A 14.42 13.37 8.26 5.97 5.87 5.30 5.13 4.27 4.15 3.52 3.47 3.34 2.79 2.77 2.41 2.32 -2.07 2.01 -1.93 1.81 1.73 -1.68 1.48 1.31 -1.30 1.24 1.21 -1.14 1.13 1.09 1.04 1.02 2 2 2 2 2 3 2 2 2 2 1 1 2 3 2 1 2 2 2 1 1 2 1 4 2 1 2 2 1 2 2 2 D:z2 P:z D:x2-y2 S D:yz S D:xy P:x D:xz D:z2 D:xz D:yz S S 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0.00 0.80 0.00 0.00 0.80 0.00 3 1 2 1 1 1 3 2 2 2 7 2 1 3 3 3 1 2 1 9 13 7 9 3 10 3 1 10 11 3 3 3 1 6 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb O Nb Nb O O Nb Nb Nb Nb O 4.463 0.00 82 A 26.43 21.51 11.27 6.98 6.58 4.65 3.67 3.33 3.21 2.55 2.19 -1.80 1.75 1.63 -1.55 -1.48 1.40 -1.28 1.22 1.20 -1.12 -1.04 2 2 2 2 2 2 3 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:xz D:xz P:x D:z2 D:yz S S P:x D:z2 D:z2 S D:xy D:xy P:x S D:xy P:y P:z D:x2-y2 P:z P:x 3.276 3.276 3.276 -0.233 3.276 3.276 0.995 -3.979 -0.233 3.276 -2.920 26.213 3.276 3.276 10.312 26.213 3.276 10.312 -0.233 3.276 10.312 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 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 3 3 1 3 1 1 1 1 1 2 1 11 2 3 13 7 1 6 2 1 7 11 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb O Nb Nb O O 4.580 0.00 83 A 24.39 21.22 12.74 6.25 5.60 5.02 4.95 4.80 4.67 4.56 3.71 -2.82 -2.42 2.42 2.37 2.17 -2.11 2.09 1.84 1.56 -1.43 -1.26 -1.19 -1.18 1.18 1.10 -1.09 -1.00 2 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3.276 3.276 -0.233 3.276 3.276 -0.233 -2.920 3.276 10.602 -2.920 10.312 -0.233 3.276 26.213 -9.877 10.312 10.312 3.276 -9.877 10.312 -9.877 0.00 1.00 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 0.00 0.00 0.00 1.33 0.00 0.00 0.00 1.33 0.00 1.33 1 3 3 3 3 1 2 2 3 1 1 3 3 3 2 8 1 3 13 11 11 9 2 9 10 13 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O O Nb O O O 5.092 0.00 85 A 29.63 22.58 8.58 8.44 7.52 -7.14 6.48 5.35 4.72 4.65 2.52 2.45 -2.32 2.30 2.12 1.64 1.60 1.40 1.31 -1.04 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 D:yz D:yz D:z2 D:yz D:z2 P:y P:y D:x2-y2 D:xy D:xz P:x P:y S D:xz P:z P:z P:z P:y D:xz P:z 3.276 3.276 3.276 3.276 3.276 -0.233 -0.233 3.276 3.276 3.276 -0.233 -0.233 26.213 3.276 -9.877 -0.233 -0.233 -9.877 3.276 10.312 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1 3 1 2 3 2 1 1 1 1 3 3 6 2 6 1 3 6 3 6 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O Nb O 5.147 0.00 86 A 19.23 12.92 10.54 9.98 8.60 7.80 5.90 4.69 4.24 3.57 3.08 2.84 2.37 2.10 2.05 -2.03 -2.01 -1.87 1.79 1.70 -1.55 -1.37 1.32 -1.21 1.10 3 3 2 2 3 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 4 S S D:xy D:xy S S S D:z2 D:xy S D:x2-y2 P:z D:xz D:xz P:z P:z S P:x D:z2 D:x2-y2 S P:z D:xy P:x S 0.995 0.995 3.276 3.276 0.995 -3.979 -3.979 3.276 3.276 -3.979 3.276 -0.233 3.276 -2.920 -9.877 10.312 26.213 10.312 3.276 3.276 26.213 10.312 -2.920 10.312 10.602 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 2 3 1 3 1 3 2 2 2 1 3 3 3 1 4 4 11 12 1 1 10 8 3 9 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb Nb O O Nb O Nb Jun23-2023 18:51:04 Nodes: 1 Procs: 1 Jun23-2023 18:51:04 Nodes: 1 Procs: 1 0 Jun23-2023 18:51:06 Nodes: 1 Procs: 1 Jun23-2023 18:51:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 18:51:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5