NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:45:02 Oxygen (TZP, 1s frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 479.67579999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nWWO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3176,5.9799,2.5223;-.8746,3.3716,5.0745;.3725,2.1434,4.811;-.1402,4.8839,1.1451;-.4004,5.0059,4.1786;-1.7975,6.9257,2.3011;-1.0207,3.6748,6.8127;1.0652,7.0853,2.556;-2.4151,2.7439,4.4718;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 10:44:57 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 10:44:55 1 1 Oxygen TZP 1s 56.88 5.20 79.73 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -8.812 -8.572 -8.474 -8.334 -7.769 -7.756 -7.682 -7.648 -7.388 -7.379 -0.976 -0.912 -0.450 -0.209 0.056 0.515 0.790 1.249 1.278 1.585 A A A A A A A A A A A A A A A A A A A A 0.00000000010711 0.00007590652698 0.00010133091591 1 2 3 4 5 6 7 8 9 W W O O O O O O O 2.4208 2.4209 -0.9524 -0.9513 -1.1310 -0.9523 -0.9516 -0.9516 -0.9516 2.0854 2.0855 1.9522 1.9527 1.9289 1.9521 1.9524 1.9523 1.9526 6.1696 6.1696 4.9684 4.9666 5.1749 4.9684 4.9675 4.9675 4.9671 3.2969 3.2968 0.0318 0.0320 0.0272 0.0318 0.0317 0.0317 0.0319 14.0274 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 W W O O O O O O O 2.457518 2.457512 -0.977511 -0.976227 -1.054143 -0.977557 -0.976397 -0.976580 -0.976617 2.003799 2.003775 -0.869182 -0.865991 -0.799781 -0.869924 -0.867895 -0.867919 -0.866882 2.702569 1.898062 -0.837158 -1.040200 -0.993801 -1.036444 -0.823375 -1.031068 -0.838585 6.47325620 -43.70863947 -35.07432664 56.41415248 135.32160347 27.25474079 32.32040254 -107.91364725 -150.40777671 -27.40795622 -59.5943 93.5493 -33.6637 -92.7318 -7.5822 -100.0227 -25.584 2.00 23 A 90.02 1.07 1 1 S D:yz -26.243 -4.351 2.00 0.80 5 1 O W -24.133 2.00 24 A 16.95 16.29 15.15 15.15 15.11 15.03 1 1 1 1 1 1 S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 4 9 3 6 8 7 O O O O O O -24.069 2.00 25 A 16.13 15.93 14.65 14.63 14.18 14.16 3.45 1 1 1 1 1 1 1 S S S S S S S -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 4 9 3 7 8 6 5 O O O O O O O -23.681 2.00 26 A 54.79 25.65 7.92 2.87 2.71 1.34 1.21 1.05 1.04 1 1 1 1 1 1 1 1 1 S S S D:z2 D:yz D:x2-y2 P:y S S -26.243 -26.243 -26.243 -4.351 -4.351 -4.351 -45.483 -26.243 -26.243 2.00 2.00 2.00 0.80 0.80 0.80 2.00 2.00 2.00 4 6 8 1 1 1 1 3 9 O O O W W W W O O -23.679 2.00 27 A 54.12 29.05 5.19 4.45 1.53 1.48 1.31 1 1 1 1 1 1 1 S S S D:xy D:xz P:x S -26.243 -26.243 -26.243 -4.351 -4.351 -45.483 -26.243 2.00 2.00 2.00 0.80 0.80 2.00 2.00 9 3 7 2 2 2 4 O O O W W W O -23.661 2.00 28 A 51.86 29.43 5.94 3.17 3.10 2.88 1.04 1 1 1 1 1 1 1 S S D:z2 S S S P:z -26.243 -26.243 -4.351 -26.243 -26.243 -26.243 -45.483 2.00 2.00 0.80 2.00 2.00 2.00 2.00 7 3 2 8 6 9 2 O O W O O O W -23.660 2.00 29 A 50.00 32.56 6.68 4.17 1.63 1.54 1.51 1 1 1 1 1 1 1 S S D:xy S S S P:x -26.243 -26.243 -4.351 -26.243 -26.243 -26.243 -45.483 2.00 2.00 0.80 2.00 2.00 2.00 2.00 8 6 1 7 4 3 1 O O W O O O W -12.635 2.00 30 A 33.71 32.23 6.36 5.13 4.44 3.70 2.12 1.52 1.04 1 1 1 1 1 1 1 1 1 P:y P:z D:z2 D:yz D:x2-y2 D:yz D:xy P:x D:z2 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 5 5 1 1 2 2 2 5 2 O O W W W W W O W -11.111 2.00 31 A 23.44 17.63 6.68 6.26 6.03 5.25 4.72 4.60 4.40 2.98 2.77 2.38 1.98 1.70 1.24 1.11 1.03 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 D:yz P:y D:z2 D:yz P:y P:x P:z D:x2-y2 P:x P:z D:xz P:z D:xy -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -4.351 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 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1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 4 3 8 7 1 9 6 2 2 1 6 7 9 2 8 1 3 4 1 6 2 O O O O W O O W W W O O O W O W O O W O W -10.476 2.00 34 A 10.02 9.08 7.38 7.35 6.46 6.39 6.23 5.69 4.50 3.83 3.46 3.23 2.85 2.50 2.26 1.73 1.71 1.69 1.65 1.38 1.24 1.23 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 D:x2-y2 P:z P:z D:xz P:y P:y P:x D:xy D:x2-y2 P:x P:x D:yz P:z D:z2 P:x D:xz D:yz P:x P:y P:z -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 8 4 1 7 3 2 6 9 9 1 2 3 7 2 6 2 6 1 1 4 4 9 O O W O O W O O O W W O O W O W O W W O O O -10.452 2.00 35 A 10.29 9.11 8.40 8.39 8.00 7.18 6.51 4.79 4.64 3.95 3.54 2.13 2.11 1.97 1.91 1.88 1.52 1.50 1.35 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:x2-y2 P:z P:y P:z P:z P:y D:yz D:x2-y2 D:xz P:x D:xz P:x P:z P:z D:xy D:z2 P:x P:y D:yz -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 8 1 4 6 7 3 9 2 2 2 3 1 9 9 6 1 2 7 7 1 O W O O O O O W W W O W O O O W W O O W -10.448 2.00 36 A 10.49 9.07 8.70 7.55 7.53 6.73 6.05 4.81 4.57 4.07 3.16 3.11 2.96 2.88 2.33 2.33 2.00 1.64 1.52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x D:xz P:x D:xy D:xz P:x P:z P:z P:z D:z2 D:x2-y2 D:xy P:y P:z P:x D:x2-y2 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 4 7 3 8 2 9 1 1 6 9 6 8 2 1 2 6 7 3 2 O O O O W O W W O O O O W W W O O O W -9.947 2.00 37 A 12.38 12.20 10.15 8.95 5.59 5.34 4.39 4.36 4.03 3.61 3.46 3.31 3.20 2.30 2.24 1.55 1.09 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:y P:z D:z2 P:y P:x P:x D:yz D:x2-y2 P:x D:yz P:z D:xy P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 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 0.80 1.33 0.80 1.33 4 3 7 9 8 6 1 6 8 9 1 2 6 2 8 2 7 O O O O O O W O O O W W O W O W O -9.829 2.00 38 A 12.92 11.10 7.86 7.84 7.79 7.09 6.91 5.05 4.36 4.05 4.04 3.05 1.90 1.39 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y D:yz P:y P:y P:z P:z D:yz P:y P:x P:y D:x2-y2 D:z2 P:z D:xz -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 9 7 2 4 6 8 4 1 3 3 8 1 2 3 1 O O W O O O O W O O O W W O W -9.755 2.00 39 A 12.52 11.27 9.76 9.07 6.82 5.93 5.19 5.10 4.88 4.32 4.04 3.80 2.98 2.51 1.83 1.42 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:xz P:z P:z P:z D:xy D:xz P:z P:y P:x D:x2-y2 P:y P:x D:xy D:x2-y2 P:z -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 6 3 1 9 3 6 2 2 8 4 7 2 8 4 1 1 7 O O W O O O W W O O O W O O W W O -9.638 2.00 40 A 17.19 15.92 7.69 6.84 5.77 5.51 4.84 4.45 4.09 3.20 2.87 2.76 2.09 1.87 1.77 1.58 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y D:z2 P:x P:z P:y P:y D:z2 P:y P:z D:x2-y2 P:y P:z D:xy D:x2-y2 S -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -26.243 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 2.00 7 8 9 3 1 6 4 7 4 2 8 6 2 5 5 2 1 7 O O O O W O O O O W O O W O O W W O -8.812 2.00 41 A 22.61 15.87 12.18 9.36 7.12 4.67 3.83 3.23 2.42 2.02 2.00 1.65 1.56 1.46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:z P:z P:y P:x D:z2 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 -4.351 -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 0.80 1.33 1.33 1.33 1.33 4 9 3 5 5 9 6 6 5 1 9 6 4 4 O O O O O O O O O W O O O O -8.572 2.00 42 A 29.59 9.93 7.32 7.12 5.99 5.80 4.79 4.46 2.82 2.62 2.58 2.29 1.70 1.47 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:x P:y P:x P:y P:z P:z P:y P:y 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 1.33 1.33 1.33 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 9 3 7 8 4 5 3 8 4 3 6 7 9 O O O O O O O O O O O O O O O -8.474 2.00 43 A 16.27 13.07 10.12 10.10 8.52 6.92 5.61 5.20 4.67 2.33 1.75 1.64 1.59 1.49 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:z P:z P:z P:y P:z P:y P:x P:x P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 7 6 7 3 5 8 5 9 4 5 3 6 4 6 O O O O O O O O O O O O O O O -8.334 2.00 44 A 15.99 11.64 11.16 9.49 7.52 7.06 6.74 5.54 3.47 3.39 3.26 2.70 2.51 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:x P:x P:y P:x 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 1.33 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 7 3 8 6 9 6 9 9 8 3 5 5 O O O O O O O O O O O O O -7.769 2.00 45 A 17.61 15.61 12.53 12.17 9.38 8.18 7.41 4.35 2.87 1.43 1.41 1.32 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:x P:y P:z P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 3 9 6 8 4 7 6 4 7 8 7 3 O O O O O O O O O O O O -7.756 2.00 46 A 13.68 12.10 10.89 9.94 7.38 6.24 6.23 4.98 3.87 3.82 3.60 3.11 2.93 2.91 2.65 1.70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:y P:z P:x P:y P:x P:x P:x 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 -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 4 8 3 9 7 6 7 9 4 7 8 4 9 6 6 3 O O O O O O O O O O O O O O O O -7.682 2.00 47 A 19.82 17.16 9.75 7.63 6.14 4.29 4.17 3.80 3.59 3.43 3.42 3.22 2.75 2.23 2.11 1.83 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:x P:z P:y P:z P:y P:z P:x P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 7 4 9 3 7 6 4 5 6 7 9 5 9 4 3 O O O O O O O O O O O O O O O O -7.648 2.00 48 A 16.08 15.45 13.86 8.41 7.53 6.04 5.64 5.35 3.35 3.25 3.11 3.03 2.04 1.73 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:x P:x P:y P:x P:z P:z P:x P:y 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 1.33 1.33 1.33 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 3 9 8 5 4 6 7 4 3 3 7 8 8 4 O O O O O O O O O O O O O O O -7.388 2.00 49 A 16.44 14.99 10.95 10.86 9.34 7.28 5.94 4.54 4.09 3.99 3.68 3.09 2.54 1.63 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:z P:x P:y P:z P:x P:x 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 1.33 1.33 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 7 6 3 8 9 8 9 6 3 9 6 8 3 O O O O O O O O O O O O O O -7.379 2.00 50 A 16.55 15.61 11.72 9.63 8.33 8.23 5.32 4.87 4.17 4.17 3.81 2.81 2.51 1.73 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:x P:y P:x P:x P:z P:x P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 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 4 3 6 9 8 8 9 9 3 6 6 8 3 O O O O O O O O O O O O O O -0.976 0.00 51 A 22.93 12.98 8.43 7.68 5.21 4.40 3.82 3.66 3.42 3.38 3.09 2.53 2.16 1.87 1.73 1.66 1.48 1.45 1.44 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 D:xz D:xz D:x2-y2 D:xy P:z P:z P:x D:x2-y2 P:z P:z P:x D:xz P:x D:xz P:y P:x D:xy P:x P:x -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 4.572 -9.877 4.572 -9.877 -9.877 -4.351 0.098 0.098 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1.33 0.80 0.00 0.00 1 2 2 2 6 9 3 1 8 3 6 2 7 1 4 4 1 1 2 W W W W O O O W O O O W O W O O W W W -0.912 0.00 52 A 18.21 10.66 9.08 8.08 5.87 5.65 4.89 4.46 4.33 3.07 2.44 2.42 2.12 2.07 1.88 1.76 1.69 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 D:yz D:x2-y2 P:y D:z2 D:z2 D:yz D:xz P:z P:y D:x2-y2 D:xy P:x P:y D:x2-y2 P:x P:y D:yz P:z P:x -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 4.572 -9.877 -9.877 4.572 -9.877 -9.877 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.33 2 1 7 1 2 1 1 8 4 2 2 8 9 1 9 6 2 3 3 W W O W W W W O O W W O O W O O W O O -0.450 0.00 53 A 19.21 14.21 6.32 6.14 6.12 5.30 5.01 4.18 4.07 3.11 2.91 2.41 2.34 2.33 2.00 1.97 1.49 1.37 -1.31 1.17 1.14 1.08 1.04 1 1 1 2 2 1 1 1 1 1 1 1 1 1 3 3 1 1 2 1 1 1 2 D:z2 D:x2-y2 D:xy S S P:y D:z2 P:y D:yz P:z S P:z D:x2-y2 P:y S S D:xz D:xz S P:x P:x P:z D:x2-y2 -4.351 -4.351 -4.351 -6.205 -6.205 -9.877 -4.351 -9.877 -4.351 -9.877 -26.243 -9.877 -4.351 -9.877 1.582 1.582 -4.351 -4.351 26.213 -9.877 -9.877 -9.877 4.572 0.80 0.80 0.80 2.00 2.00 1.33 0.80 1.33 0.80 1.33 2.00 1.33 0.80 1.33 0.00 0.00 0.80 0.80 0.00 1.33 1.33 1.33 0.00 1 2 2 2 1 9 2 4 1 4 5 6 1 3 2 1 1 2 5 3 8 9 2 W W W W W O W O W O O O W O W W W W O O O O W -0.209 0.00 54 A 20.53 20.40 18.31 18.14 3.57 3.56 2.08 -1.37 1.33 1.32 1.27 1.17 1.16 1.14 1.07 2 2 3 3 1 1 1 2 1 1 1 1 1 1 1 S S S S D:x2-y2 D:yz D:z2 S D:x2-y2 D:z2 P:z P:y D:xz P:y P:y -6.205 -6.205 1.582 1.582 -4.351 -4.351 -4.351 26.213 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 2.00 2.00 0.00 0.00 0.80 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5.33 4.07 3.62 3.61 2.38 2.28 -2.23 2.06 2.01 -1.14 1.06 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 D:xy D:xz D:xy P:x P:x P:x P:x D:z2 P:x P:x P:x D:xz P:x P:x P:z P:x D:x2-y2 -4.351 -4.351 -4.351 -9.877 0.098 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 10.312 0.098 -9.877 10.312 -4.351 0.80 0.80 0.80 1.33 0.00 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.00 0.00 1.33 0.00 0.80 1 2 2 4 1 8 6 2 9 7 3 1 4 2 6 7 1 W W W O W O O W O O O W O W O O W 1.585 0.00 60 A 17.09 11.16 8.84 4.34 4.31 4.12 4.09 3.82 3.22 3.19 3.09 2.98 2.94 2.83 2.62 -2.53 2.45 2.34 2.01 1.89 1.89 1.84 1.71 1.68 1.52 1.33 1.20 1.13 -1.08 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 D:yz D:z2 D:xz D:x2-y2 P:y P:z D:xy P:z D:x2-y2 P:x P:z P:x P:z P:z D:xy P:z D:z2 P:z P:y P:x P:z P:y P:z P:y P:x P:z P:y D:z2 P:y -4.351 -4.351 -4.351 -4.351 0.098 0.098 -4.351 -9.877 -4.351 0.098 -9.877 -9.877 -9.877 0.098 -4.351 10.312 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 10.312 0.80 0.80 0.80 0.80 0.00 0.00 0.80 1.33 0.80 0.00 1.33 1.33 1.33 0.00 0.80 0.00 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1 2 2 2 1 2 2 5 1 2 4 9 7 1 1 5 1 8 8 7 3 4 9 6 3 6 5 2 5 W W W W W W W O W W O O O W W O W O O O O O O O O O O W O 1.688 0.00 61 A 16.50 13.69 7.68 5.72 5.39 5.15 4.57 4.43 4.10 3.78 -3.52 3.43 3.31 3.12 3.02 2.76 2.63 2.31 2.13 2.11 1.62 1.46 1.17 -1.00 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 D:xy D:z2 D:yz D:yz P:x P:x D:x2-y2 P:x D:xy P:x P:x P:z P:x P:x D:z2 P:z P:x P:x D:xz P:x P:z P:z P:z P:z -4.351 -4.351 -4.351 -4.351 0.098 0.098 -4.351 -9.877 -4.351 -9.877 10.312 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 0.098 -9.877 10.312 0.80 0.80 0.80 0.80 0.00 0.00 0.80 1.33 0.80 1.33 0.00 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.00 1.33 0.00 1 2 1 2 2 1 2 5 2 8 5 5 6 3 1 7 9 7 2 4 3 2 9 5 W W W W W W W O W O O O O O W O O O W O O W O O 1.732 0.00 62 A 21.85 19.04 8.38 7.76 7.35 4.14 4.00 3.99 3.65 -2.79 2.20 2.18 1.90 1.70 1.67 1.55 1.21 1.19 1.18 1.17 1.14 1.06 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 D:z2 D:xy D:yz D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:x P:z D:xz P:y P:x P:y P:z P:x D:xy P:y P:z -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 0.098 -9.877 -9.877 10.312 -9.877 0.098 -9.877 -4.351 -9.877 -9.877 0.098 -9.877 -9.877 -4.351 -9.877 -9.877 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 1.33 0.00 1.33 0.00 1.33 0.80 1.33 1.33 0.00 1.33 1.33 0.80 1.33 1.33 1 2 2 1 5 6 1 4 8 5 3 2 5 1 7 3 2 7 9 1 9 9 W W W W O O W O O O O W O W O O W O O W O O 4.295 0.00 63 A 14.69 14.39 12.88 12.33 11.44 11.38 7.50 6.72 -5.28 4.31 -2.84 -2.52 2.51 -1.84 -1.83 1.83 1.82 1.77 1.59 1.56 1.55 -1.20 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 4 4 2 S S P:y P:z S S P:y P:z S D:z2 P:z P:z D:x2-y2 P:y P:y D:xy S P:z P:z S S P:y 1.582 1.582 0.098 0.098 -6.205 -6.205 0.098 0.098 26.213 4.572 10.312 10.312 4.572 10.312 10.312 4.572 -26.243 -9.877 10.312 16.191 16.191 10.312 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.33 0.00 0.00 0.00 0.00 2 1 1 2 2 1 2 1 5 1 4 5 2 5 9 2 5 4 7 2 1 3 W W W W W W W W O W O O W O O W O O O W W O Jun23-2023 10:44:55 Nodes: 1 Procs: 1 Jun23-2023 10:44:55 Nodes: 1 Procs: 1 0 Jun23-2023 10:44:56 Nodes: 1 Procs: 1 Jun23-2023 10:44:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 10:45:02 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2