NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 11:08:32 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 943.3522000000005 AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5642,5.1835,3.0769;-.8771,2.4074,7.548;-.9803,2.4932,3.8835;1.1728,5.1427,6.2225;-.2741,.974,3.4482;.7336,6.5947,7.0563;-.2844,3.6001,2.435;.177,3.8764,7.4491;-.0307,4.1707,4.771;1.841,5.3437,1.7112;-2.302,2.7854,8.43;-.5682,6.4226,2.7278;-.0811,.9754,8.4484;-1.3109,2.0391,5.8288;1.6197,5.9156,4.4875;-2.6396,2.4318,3.3944;2.7614,4.7177,6.7628;.7582,.6007,8.099;2.6204,4.747,1.6763;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3 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 11:08:27 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 11:08:26 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 11:08:25 1 1 Hydrogen TZP 192.69 14.51 210.34 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -9.888 -9.738 -9.666 -9.541 -9.401 -9.245 -9.163 -9.067 -8.830 -8.816 -3.557 -3.384 -2.993 -2.620 -2.273 -2.186 -1.880 -1.847 -1.427 -1.420 A A A A A A A A A A A A A A A A A A A A 0.00000000020515 0.00015930454604 0.00017283792987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 W W W W O O O O O O O O O O O O O H H 2.7531 2.8011 2.6562 2.6561 -0.7912 -0.7923 -1.0255 -1.0342 -1.2358 -0.7629 -0.7632 -0.7503 -0.7802 -1.0345 -1.0255 -0.7923 -0.7913 0.3616 0.3511 2.0688 2.0312 2.0723 2.0724 1.9713 1.9706 1.9480 1.9432 1.9324 1.8859 1.9794 1.9769 1.8883 1.9432 1.9480 1.9706 1.9714 0.5497 0.5587 6.0590 6.0523 6.0579 6.0577 4.7814 4.7833 5.0403 5.0579 5.2725 4.8444 4.7428 4.7322 4.8578 5.0584 5.0403 4.7833 4.7815 0.0887 0.0902 3.0901 3.0871 3.1858 3.1860 0.0384 0.0385 0.0372 0.0330 0.0308 0.0327 0.0410 0.0412 0.0341 0.0329 0.0372 0.0384 0.0384 0.0000 0.0000 14.0290 14.0283 14.0278 14.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 W W W W O O O O O O O O O O O O O H H 2.597015 2.618097 2.563933 2.563786 -0.803706 -0.804840 -0.949414 -0.937136 -1.075215 -0.532748 -0.764528 -0.761540 -0.534820 -0.937325 -0.949388 -0.804713 -0.803653 0.159310 0.156886 2.033560 2.063697 2.030946 2.030621 -0.675136 -0.686834 -0.770394 -0.722877 -0.718978 -0.700724 -0.613920 -0.624788 -0.689235 -0.722931 -0.770294 -0.686331 -0.674873 0.447310 0.451180 1.864321 2.000644 2.209090 2.200866 -0.703618 -0.695768 -0.745085 -0.741036 -0.968168 -0.655271 -0.582564 -0.557347 -0.644282 -0.745975 -0.747851 -0.693792 -0.696777 0.441635 0.460977 5.89053091 -6.52732545 1.94172351 9.00414472 11.77331570 9.53356267 16.24362942 -49.36280718 -51.88333390 37.58949149 -133.6622 165.3165 -51.7556 -159.4656 -2.2739 -181.8409 -27.806 2.00 46 A 74.64 9.17 6.75 1.85 1.84 -1.20 1.11 1.00 1 1 1 1 1 2 1 1 S S S S S S D:xz S -26.243 -6.641 -26.243 -26.243 -26.243 -6.205 -4.351 -26.243 2.00 1.00 2.00 2.00 2.00 2.00 0.80 2.00 10 19 9 15 7 1 1 13 O H O O O W W O -27.302 2.00 47 A 19.00 18.89 16.14 11.53 11.51 8.98 2.89 1.09 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 -6.641 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 8 14 9 15 7 10 13 19 O O O O O O O H -26.938 2.00 48 A 41.69 41.55 4.13 4.08 3.06 1 1 1 1 1 S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -4.351 2.00 2.00 2.00 2.00 0.80 8 14 7 15 2 O O O O W -26.796 2.00 49 A 24.28 24.06 19.32 9.21 9.18 2.25 1.98 1.22 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 14 8 9 15 7 10 11 13 O O O O O O O O -26.353 2.00 50 A 44.47 22.11 22.06 2.22 1.42 1.28 1.05 1 1 1 1 1 1 1 S S S D:yz D:xz D:yz D:yz -26.243 -26.243 -26.243 -4.351 -4.351 -4.351 -4.351 2.00 2.00 2.00 0.80 0.80 0.80 0.80 9 15 7 1 1 3 4 O O O W W W W -26.071 2.00 51 A 41.34 41.28 4.52 4.51 1 1 1 1 S S S S -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 7 15 8 14 O O O O -25.795 2.00 52 A 77.98 11.03 4.55 1.19 1 1 1 1 S S D:xy D:z2 -26.243 -26.243 -4.351 -4.351 2.00 2.00 0.80 0.80 12 11 1 1 O O W W -25.775 2.00 53 A 76.62 10.57 3.26 1.86 1.27 1.26 1.15 1 1 1 1 1 1 1 S S D:xz D:x2-y2 S S P:x -26.243 -26.243 -4.351 -4.351 -26.243 -26.243 -45.483 2.00 2.00 0.80 0.80 2.00 2.00 2.00 11 12 2 2 14 8 2 O O W W O O W -25.422 2.00 54 A 24.66 23.52 21.23 20.89 1.17 1 1 1 1 1 S S S S D:z2 -26.243 -26.243 -26.243 -26.243 -4.351 2.00 2.00 2.00 2.00 0.80 5 17 16 6 3 O O O O W -25.327 2.00 55 A 22.10 21.99 21.86 20.23 6.58 1.17 1 1 1 1 1 1 S S S S S D:xy -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 2.00 2.00 2.00 2.00 2.00 0.80 5 17 6 16 9 4 O O O O O W -25.146 2.00 56 A 28.59 26.25 17.60 17.00 3.32 1.83 1 1 1 1 1 1 S S S S D:x2-y2 D:x2-y2 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 2.00 2.00 2.00 2.00 0.80 0.80 16 5 6 17 3 4 O O O O W W -25.144 2.00 57 A 28.71 26.15 18.97 15.68 2.80 2.09 1.33 1 1 1 1 1 1 1 S S S S D:x2-y2 D:x2-y2 D:yz -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 -4.351 2.00 2.00 2.00 2.00 0.80 0.80 0.80 6 17 16 5 4 3 4 O O O O W W W -15.322 2.00 58 A 39.43 17.55 10.97 7.42 2.72 2.52 2.49 1.83 1.45 1.25 1.06 1 1 1 1 1 2 1 1 1 1 1 P:x P:y S D:yz P:x S D:x2-y2 S P:x P:y P:z -9.877 -9.877 -6.641 -4.351 -9.877 2.836 -4.351 -26.243 -9.877 -9.877 -9.877 1.33 1.33 1.00 0.80 1.33 0.00 0.80 2.00 1.33 1.33 1.33 13 13 18 2 10 18 2 13 8 14 13 O O H W O H W O O O O -15.194 2.00 59 A 39.79 11.35 10.66 5.71 3.84 3.43 2.97 2.84 2.40 1.87 1.86 1.68 1.54 1.12 1.06 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 P:x P:y S D:xz P:z P:x D:z2 P:z S P:y D:yz S P:y D:xy S -9.877 -9.877 -6.641 -4.351 -9.877 -9.877 -4.351 -9.877 2.836 -9.877 -4.351 -26.243 -9.877 -4.351 -6.205 1.33 1.33 1.00 0.80 1.33 1.33 0.80 1.33 0.00 1.33 0.80 2.00 1.33 0.80 2.00 10 10 19 1 10 13 1 9 19 9 1 10 13 1 1 O O H W O O W O H O W O O W W -14.601 2.00 60 A 21.93 11.03 10.12 8.44 6.80 5.18 4.20 3.95 2.82 2.33 1.95 1.77 1.55 1.48 1.44 1.32 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:x D:xy D:z2 D:yz D:yz P:x D:xz D:xz D:xy D:xy D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 14 8 15 7 8 8 2 3 2 4 7 4 2 1 4 1 O O O O O O W W W W O W W W W W -14.276 2.00 61 A 25.69 16.40 9.81 9.47 3.28 3.16 3.06 2.91 2.14 2.06 2.03 1.84 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:y D:z2 P:x P:z D:yz D:z2 D:xy D:xz D:yz P:y D:z2 P:x D:xz -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 4.572 -9.877 -4.351 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.00 1.33 0.80 14 8 2 8 15 4 3 2 4 3 7 2 7 2 O O W O O W W W W W O W O W -14.054 2.00 62 A 18.03 14.28 11.97 8.49 6.07 4.43 3.98 3.91 3.13 2.26 1.95 1.91 1.42 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z D:z2 P:x D:xy P:y D:xz D:z2 D:x2-y2 D:xy P:x S S P:z -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -26.243 -26.243 -9.877 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 2.00 2.00 1.33 9 9 9 7 1 15 3 15 4 4 3 1 5 7 15 14 O O O O W O W O W W W W O O O O -13.552 2.00 63 A 13.73 10.74 6.85 5.56 5.16 4.88 4.28 4.06 3.91 3.63 3.60 3.40 3.25 2.37 2.23 2.20 1.60 1.50 1.40 1.09 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z D:yz P:y P:y D:z2 P:x P:z P:x D:xz P:y P:x D:yz P:y D:yz D:xz P:z D:xy D:z2 P:y P:x D:xy -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -4.351 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 9 8 15 1 14 7 4 14 7 10 2 9 9 3 15 2 3 14 1 3 10 12 4 O O O W O O W O O O W O O W O W W O W W O O W -12.951 2.00 64 A 12.57 10.15 9.48 8.63 7.07 4.84 4.01 3.81 3.33 3.27 2.94 2.21 2.17 2.01 1.84 1.50 1.36 1.16 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 D:xy P:x P:x D:xy P:z D:z2 P:y P:z P:x P:y P:x D:xz P:z D:yz -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 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 1.33 1.33 0.80 1.33 0.80 7 8 15 14 2 15 14 1 13 2 11 11 7 13 8 1 9 1 O O O O W O O W O W O O O O O W O W -12.856 2.00 65 A 9.99 8.58 7.18 7.03 6.27 4.50 4.11 3.41 2.90 2.59 2.59 2.31 2.23 2.22 2.20 2.13 1.96 1.84 1.84 1.75 1.74 1.68 1.65 1.58 1.54 1.48 1.36 1.27 1.26 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:x2-y2 P:y D:x2-y2 P:x P:y P:z P:x P:y D:xz D:x2-y2 P:y P:y D:yz D:yz D:xz D:yz 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-9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 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 0.80 1.33 1.33 1.33 9 1 12 1 14 12 10 2 1 10 9 11 8 15 4 11 7 13 9 3 16 8 5 3 6 7 15 O W O W O O O W W O O O O O W O O O O W O O O W O O O -12.550 2.00 67 A 6.51 5.97 5.57 4.04 3.90 3.89 3.73 3.44 3.35 3.26 3.14 3.08 2.93 2.89 2.81 2.55 2.50 1.94 1.76 1.74 1.70 1.69 1.51 1.38 1.27 1.22 1.15 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:z P:x D:yz D:x2-y2 P:y D:xz P:x P:z P:x D:yz P:z P:y D:xz P:y P:y P:y P:x P:x P:y P:x P:x P:z D:xy P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 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 0.80 1.33 8 9 15 14 13 7 4 3 11 2 12 5 11 3 9 14 4 7 10 8 17 13 6 9 10 17 1 7 O O O O O O W W O W O O O W O O W O O O O O O O O O W O -12.503 2.00 68 A 10.20 8.84 8.53 8.38 5.90 5.21 4.34 3.85 3.50 3.41 3.29 2.99 2.61 2.29 2.25 2.15 2.01 1.80 1.79 1.75 1.66 1.61 1.39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 P:x D:x2-y2 P:x P:y P:x P:y P:y D:xz P:z P:y P:z D:xz P:x P:x P:z P:y P:z D:yz D:yz P:y P:x P:x -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 0.80 1.33 0.80 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 1.33 0.80 0.80 1.33 1.33 1.33 2 8 1 7 14 14 15 12 2 15 13 12 1 12 13 13 11 11 1 2 8 11 15 W O W O O O O O W O O O W O O O O O W W O O O -12.139 2.00 69 A 15.38 13.80 10.40 8.22 5.64 4.53 3.10 2.44 2.28 2.25 2.13 1.65 1.63 1.40 1.34 1.31 1.24 1.16 1.14 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:y P:x D:xy P:y D:z2 P:x D:x2-y2 P:y 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9.54 6.69 2.75 2.36 1.70 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:z P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 5 6 17 17 6 5 5 16 7 O O O O O O O O O O -8.816 2.00 96 A 20.01 13.57 12.45 11.91 10.18 9.15 6.32 2.62 1.82 1.76 1.73 1.49 1.32 1.01 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:y P:y P:x P:y P:z 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 -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 16 5 17 6 6 17 5 7 15 5 15 16 12 12 O O O O O O O O O O O O O O -3.557 0.00 97 A 26.27 9.69 7.21 6.79 5.05 4.00 2.56 2.50 2.42 2.23 1.73 1.62 1.61 1.53 1.45 1.45 1.45 1.43 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 D:yz D:z2 D:xz D:z2 D:z2 D:xy P:z P:y P:z P:y D:xz P:z D:yz D:yz P:z S P:z D:xy -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 4.572 -9.877 -6.205 -9.877 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5 16 4 17 6 3 1 1 2 12 17 1 1 11 7 6 2 2 6 3 W W W W O O W O O W W W W O O W W O O O W W O W -2.186 0.00 102 A 17.80 8.16 7.85 6.18 5.80 5.02 4.35 2.84 2.66 2.56 1.93 1.90 1.82 1.80 1.69 1.66 1.62 1.59 1.57 1.52 1.43 1.28 1.19 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:yz D:x2-y2 P:z D:yz D:xz D:z2 D:z2 P:x P:z P:z D:xz P:z D:x2-y2 P:y P:z D:xy D:z2 P:z D:xz D:yz D:xy P:x P:y D:z2 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 -4.351 4.572 -4.351 -9.877 -9.877 -4.351 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.00 0.80 1.33 1.33 0.80 1 1 12 2 3 4 1 12 8 16 1 10 4 14 6 1 3 9 4 1 3 9 12 2 W W O W W W W O O O W O W O O W W O W W W O O W -1.880 0.00 103 A 13.18 8.45 7.54 7.34 6.60 4.79 3.47 3.02 2.99 2.91 2.84 1.78 1.66 1.58 1.49 1.36 1.34 1.33 1.26 1.12 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 D:xy D:z2 D:z2 D:yz P:z D:xz D:z2 P:y D:yz 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4.48 4.08 3.43 3.30 3.07 2.97 2.39 2.20 1.99 1.81 1.64 1.53 1.48 1.42 1.36 1.27 1.19 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 D:yz D:xy D:x2-y2 D:yz D:xz D:z2 D:xz D:xy D:xz P:y D:yz P:z P:z P:z P:x P:x P:z P:z P:z D:z2 D:yz P:z P:y D:xy S -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 4.572 -9.877 -9.877 4.572 -26.243 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 1.33 0.00 2.00 3 4 1 4 3 4 1 2 2 17 2 8 7 5 12 6 12 16 10 3 3 9 14 4 9 W W W W W W W W W O W O O O O O O O O W W O O W O -1.157 0.00 107 A 17.14 9.64 6.55 6.08 5.91 4.10 3.90 3.19 3.17 2.99 2.74 2.65 2.16 2.10 1.99 1.69 1.67 1.65 1.64 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 D:xy D:xy D:xy D:x2-y2 D:xz D:z2 P:x P:y P:z P:z D:yz D:z2 P:x P:y P:z P:y P:z P:z P:z P:y P:y -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 2 3 4 3 4 4 5 16 11 17 2 2 6 17 13 13 2 6 14 11 5 W W W W W W O O O O W W O O O O W O O O O -0.769 0.00 108 A 12.96 9.94 7.44 6.28 6.14 5.86 5.69 5.46 5.16 5.01 2.73 2.63 2.57 2.36 2.27 1.83 1.58 1.57 1.55 1.43 1.40 1.13 2 2 1 2 3 3 3 1 3 2 1 2 1 2 1 2 1 2 1 1 1 1 S S D:xy S S S S D:xy S S S S P:x S D:z2 P:y S P:x P:y D:z2 P:y P:y -6.205 -6.205 -4.351 -6.205 1.582 1.582 1.582 -4.351 1.582 -6.205 -6.641 2.836 -9.877 2.836 -4.351 0.098 -6.641 0.098 -9.877 -4.351 -9.877 -9.877 2.00 2.00 0.80 2.00 0.00 0.00 0.00 0.80 0.00 2.00 1.00 0.00 1.33 0.00 0.80 0.00 1.00 0.00 1.33 0.80 1.33 1.33 2 1 1 4 1 3 4 2 2 3 18 19 12 18 1 1 19 1 12 3 8 11 W W W W W W W W W W H H O H W W H W O W O O -0.754 0.00 109 A 24.59 6.78 6.06 4.72 2.92 2.65 2.64 2.50 2.25 2.23 2.22 1.92 1.88 1.78 1.78 1.70 1.63 1.59 1.55 1.46 1.42 1.39 1.27 1.19 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 D:z2 D:yz D:xy D:yz D:x2-y2 P:x D:z2 P:z P:x P:y P:y P:y P:x D:xz P:z D:xy P:z S P:y S D:x2-y2 P:y S P:z D:z2 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -26.243 -9.877 -6.205 -4.351 -9.877 -6.205 -9.877 -4.351 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 2.00 1.33 2.00 0.80 1.33 2.00 1.33 0.80 2 4 2 2 1 14 3 11 7 8 11 15 11 1 14 3 8 14 6 3 3 12 2 15 4 W W W W W O W O O O O O O W O W O O O W W O W O W -0.665 0.00 110 A 15.30 13.13 6.77 6.76 5.15 4.66 3.85 3.34 2.78 2.24 1.87 1.84 1.83 1.79 1.78 1.76 1.73 1.70 1.67 1.67 1.65 -1.56 1.26 1.24 1.13 2 1 1 1 1 1 1 3 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 S D:xz D:xy D:x2-y2 S D:yz P:x S S P:x S P:y P:y P:y D:z2 D:z2 D:xy P:y D:xy P:x P:x S P:x P:x P:z -6.205 -4.351 -4.351 -4.351 -6.641 -4.351 -9.877 1.582 2.836 0.098 -26.243 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 0.098 -4.351 -9.877 -9.877 26.213 -9.877 0.098 -9.877 2.00 0.80 0.80 0.80 1.00 0.80 1.33 0.00 0.00 0.00 2.00 1.33 1.33 1.33 0.80 0.80 0.80 0.00 0.80 1.33 1.33 0.00 1.33 0.00 1.33 2 2 1 2 18 2 11 2 18 2 13 13 11 12 1 4 3 1 2 14 12 13 8 1 13 W W W W H W O W H W O O O O W W W W W O O O O W O -0.490 0.00 111 A 10.30 8.30 8.12 6.43 4.57 3.82 3.62 3.40 3.28 2.90 2.77 2.68 2.59 2.26 2.19 1.75 1.61 1.61 1.47 1.47 1.27 1.22 1.18 1.12 1.07 1.03 1.02 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 D:xy D:xz D:xz D:z2 D:x2-y2 P:x P:x D:yz P:y P:y P:x P:x S S D:x2-y2 D:xy D:yz P:x P:y P:y P:x D:xy S P:y S P:y P:z -4.351 -4.351 -4.351 -4.351 -4.351 0.098 -9.877 -4.351 -9.877 0.098 0.098 -9.877 -6.641 -6.205 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 1.582 -9.877 -26.243 -9.877 -9.877 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.80 1.33 0.00 0.00 1.33 1.00 2.00 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 1.33 2.00 1.33 1.33 1 1 2 1 2 1 12 2 12 1 2 11 19 2 4 2 3 14 8 11 8 4 2 9 10 13 9 W W W W W W O W O W W O H W W W W O O O O W W O O O O -0.468 0.00 112 A 17.72 7.97 6.71 5.94 5.25 5.23 4.77 3.81 3.75 3.70 3.22 3.20 2.59 1.99 1.55 1.27 1.27 1.13 1.10 1.10 1.04 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 D:xy D:xy D:x2-y2 P:x P:y P:y D:yz P:x D:xz D:z2 P:x D:z2 P:y P:z P:x P:x D:xy D:yz P:y D:x2-y2 P:x -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 0.098 -4.351 0.098 -9.877 -9.877 0.098 -4.351 -4.351 -9.877 -4.351 -9.877 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.00 0.80 0.00 1.33 1.33 0.00 0.80 0.80 1.33 0.80 1.33 3 4 4 6 5 16 4 17 3 4 4 2 3 17 16 3 2 2 8 3 14 W W W O O O W O W W W W W O O W W W O W O -0.080 0.00 113 A 14.92 14.44 11.84 8.38 7.55 6.76 6.65 6.45 4.73 3.35 1.84 1.59 1.58 1.40 -1.40 1.28 1.05 2 1 2 2 3 1 3 2 1 1 1 1 2 1 2 1 1 S S S S S S S S D:xz D:xz D:x2-y2 P:x P:x S S D:x2-y2 D:yz -6.205 -6.641 -6.205 2.836 1.582 -6.641 1.582 2.836 -4.351 -4.351 -4.351 -9.877 0.098 -26.243 26.213 -4.351 -4.351 2.00 1.00 2.00 0.00 0.00 1.00 0.00 0.00 0.80 0.80 0.80 1.33 0.00 2.00 0.00 0.80 0.80 2 19 1 19 1 18 2 18 1 2 2 11 2 10 10 3 1 W H W H W H W H W W W O W O O W W -0.040 0.00 114 A 18.32 9.64 6.68 6.54 6.32 4.59 4.29 4.01 3.34 3.32 2.68 2.47 2.35 2.26 2.03 1.61 1.49 1.47 1.30 1.10 1.10 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 2 1 D:x2-y2 D:xz P:x D:x2-y2 D:xy P:y P:x P:x P:y D:yz P:z S P:y S D:xy P:z D:z2 P:y P:z D:xy P:x -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 0.098 -9.877 -4.351 -9.877 -6.205 0.098 -6.205 -4.351 -9.877 -4.351 -9.877 -9.877 4.572 -9.877 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.00 1.33 0.80 1.33 2.00 0.00 2.00 0.80 1.33 0.80 1.33 1.33 0.00 1.33 3 4 5 4 4 17 16 3 6 3 6 4 4 3 3 17 4 9 9 3 9 W W O W W O O W O W O W W W W O W O O W O 0.275 0.00 115 A 11.35 4.79 4.76 4.61 4.32 3.99 3.91 3.45 3.16 2.95 2.88 2.76 2.76 2.72 2.55 2.31 2.27 2.17 1.87 1.72 1.68 1.68 1.61 1.61 1.55 1.41 1.41 1.41 1.27 1.22 1.12 1.07 1 2 1 1 1 1 3 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 D:xz S D:xy D:z2 D:xy D:yz S D:x2-y2 S S D:xz D:xy P:z P:y P:x P:x D:xy P:y P:y D:yz D:z2 P:x S D:xz D:x2-y2 P:x S S D:x2-y2 S P:y P:z -4.351 -6.205 -4.351 -4.351 -4.351 -4.351 1.582 -4.351 2.836 -6.205 -4.351 -4.351 -9.877 0.098 0.098 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 -6.641 -4.351 -4.351 -9.877 -26.243 -26.243 -4.351 1.582 -9.877 -9.877 0.80 2.00 0.80 0.80 0.80 0.80 0.00 0.80 0.00 2.00 0.80 0.80 1.33 0.00 0.00 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.00 0.80 0.80 1.33 2.00 2.00 0.80 0.00 1.33 1.33 1 1 3 3 4 1 1 4 19 2 2 2 14 3 4 17 1 5 9 3 4 8 19 4 1 6 7 15 2 2 16 10 W W W W W W W W H W W W O W W O W O O W W O H W W O O O W W O O 0.348 0.00 116 A 12.60 10.46 7.97 6.47 4.53 4.51 4.13 3.71 3.69 3.41 3.16 2.69 -2.48 2.38 2.27 2.21 1.97 1.88 1.69 1.56 1.37 1.35 1.32 1.29 1.05 1 1 1 2 1 2 1 1 1 3 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 D:x2-y2 D:yz D:x2-y2 P:x P:x P:y P:x D:xy P:y S D:xz S P:x P:x P:x P:x D:xz P:y D:yz P:x P:y P:y D:xy D:xy S -4.351 -4.351 -4.351 0.098 -9.877 0.098 -9.877 -4.351 -9.877 1.582 -4.351 -6.205 10.312 0.098 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 2.836 0.80 0.80 0.80 0.00 1.33 0.00 1.33 0.80 1.33 0.00 0.80 2.00 0.00 0.00 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.00 3 4 4 3 9 4 16 3 6 1 3 1 9 4 17 5 4 9 1 6 5 17 1 2 19 W W W W O W O W O W W W O W O O W O W O O O W W H 0.767 0.00 117 A 30.14 19.68 15.60 11.35 10.76 6.51 4.39 -2.23 -1.63 1.61 1.56 -1.48 -1.03 1.00 2 1 3 1 2 2 2 2 2 1 1 2 2 3 S S S S S S S P:z P:x D:xy D:yz P:z P:x S -6.205 -6.641 1.582 -6.641 2.836 2.836 -6.205 0.098 0.098 -4.351 -4.351 0.098 10.312 1.582 2.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 3 19 3 18 19 18 4 1 1 1 1 2 10 4 W H W H H H W W W W W W O W 0.769 0.00 118 A 42.87 30.16 17.22 15.59 -2.25 1.92 -1.13 -1.09 1.08 1.05 -1.02 2 3 2 3 2 1 2 2 1 2 2 S S S S P:z S P:y P:z S S P:z -6.205 1.582 -6.205 1.582 0.098 -6.641 0.098 0.098 -6.641 2.836 10.312 2.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 4 4 3 3 1 19 3 4 18 19 9 W W W W W H W W H H O 1.303 0.00 119 A 37.98 35.36 16.26 7.56 -3.82 -2.91 -2.22 1.92 1.87 -1.76 -1.65 -1.48 1.24 1.19 1.05 2 1 2 3 2 2 2 2 2 2 2 2 3 1 4 S S S S P:x P:x P:y S S S D:xy P:y S P:x S -6.205 -6.641 2.836 1.582 10.312 0.098 10.312 -6.205 -6.205 26.213 4.572 0.098 42.560 -9.877 16.191 2.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.33 0.00 2 18 18 2 13 2 13 3 4 11 2 2 18 13 2 W H H W O W O W W O W W H O W 1.523 0.00 120 A 13.99 12.25 11.94 8.13 5.24 4.58 4.31 4.30 4.29 3.15 2.95 2.39 2.08 1.97 1.70 1.52 1.49 1.43 1.40 1.36 1.30 -1.25 1.24 1.19 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 D:yz D:z2 D:yz D:xz P:z D:xz D:z2 D:z2 P:z P:y D:xy P:x P:y P:y D:z2 D:z2 P:z P:x P:y P:z D:xy P:y P:x P:x P:x -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 4.572 4.572 -9.877 -9.877 -9.877 -9.877 -4.351 10.312 -9.877 -9.877 -9.877 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.00 1.33 1.33 1.33 1.33 0.80 0.00 1.33 1.33 1.33 4 3 3 4 14 3 2 4 15 8 4 8 7 9 1 2 9 17 5 7 2 9 9 16 7 W W W W O W W W O O W O O O W W O O O O W O O O O 1.641 0.00 121 A 46.40 21.26 16.81 8.11 4.74 4.66 4.13 3.97 -3.94 -2.30 -2.21 -1.65 1.60 -1.54 -1.51 1.50 -1.42 -1.28 2 1 3 2 2 2 3 3 2 2 2 2 3 2 2 4 2 2 S S S S S S S S P:x P:z P:y P:y S S P:y S D:xz P:x -6.205 -6.641 1.582 2.836 -6.205 -6.205 1.582 1.582 10.312 0.098 0.098 10.312 42.560 26.213 0.098 16.191 4.572 0.098 2.00 1.00 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 0.00 0.00 1 19 1 19 4 3 4 3 10 4 3 10 19 12 1 1 1 1 W H W H W W W W O W W O H O W W W W Jun23-2023 11:08:25 Nodes: 1 Procs: 1 Jun23-2023 11:08:25 Nodes: 1 Procs: 1 0 Jun23-2023 11:08:25 Nodes: 1 Procs: 1 Jun23-2023 11:08:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 11:08:26 Nodes: 1 Procs: 1 Jun23-2023 11:08:27 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 11:08:32 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0