NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 12:21:33 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2207,1.2493,2.7614;1.2544,-.3238,2.5517;-.6602,1.5987,1.3121;1.2612,2.7422,3.2863;-.9013,.944,4.051;1.5803,3.3383,2.5761;1.5631,-.5409,1.6467;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 VWN 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 12:21:31 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 12:21:30 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 12:21:29 1 1 Hydrogen TZP 5.52 1.68 7.68 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -10.516 -10.464 -10.298 -9.927 -9.296 -9.120 -8.536 -8.404 -8.002 -7.572 -2.739 -2.568 -1.288 -1.017 -0.700 -0.415 0.600 1.318 3.627 4.283 A A A A A A A A A A A A A A A A A A A A 0.00000000006211 0.00003475604042 0.00005281028896 1 2 3 4 5 6 7 W O O O O H H 2.4037 -0.7731 -0.7796 -0.7730 -0.7803 0.3511 0.3512 2.1139 1.8835 1.9683 1.8835 1.9677 0.5563 0.5563 6.1330 4.8571 4.7740 4.8570 4.7765 0.0925 0.0925 3.3243 0.0325 0.0373 0.0325 0.0361 0.0000 0.0000 14.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 W O O O O H H 2.437967 -0.549906 -0.802725 -0.549862 -0.811573 0.138018 0.138080 1.926627 -0.715704 -0.689258 -0.715545 -0.667390 0.430566 0.430704 0.627565 -0.396399 -0.295617 -0.341899 -0.326889 0.348933 0.384306 4.97315972 0.71548176 -3.10866119 5.90829977 6.38151369 8.29174422 9.76679701 12.32498170 0.41178482 -18.70649539 -35.9787 43.0028 -16.0376 -38.1854 -0.8353 -48.0341 -25.415 2.00 12 A 42.77 42.72 5.09 5.08 -1.31 1.17 1.03 1 1 1 1 2 1 1 S S S S S P:z P:z -24.141 -24.141 -6.626 -6.626 -5.837 -9.204 -9.204 2.00 2.00 1.00 1.00 2.00 1.33 1.33 4 2 6 7 1 4 2 O O H H W O O -25.221 2.00 13 A 42.97 42.92 5.02 5.01 2.41 -1.33 1.15 1.10 -1.06 1 1 1 1 1 2 1 1 2 S S S S D:xy P:y P:z P:z D:xy -24.141 -24.141 -6.626 -6.626 -4.634 -0.650 -9.204 -9.204 3.974 2.00 2.00 1.00 1.00 0.80 0.00 1.33 1.33 0.00 2 4 7 6 1 1 2 4 1 O O H H W W O O W -23.257 2.00 14 A 63.81 27.44 2.61 1.00 1 1 1 1 S S D:z2 P:x -24.141 -24.141 -4.634 -43.331 2.00 2.00 0.80 2.00 3 5 1 1 O O W W -22.929 2.00 15 A 63.31 26.79 7.16 1.72 1 1 1 1 S S D:xz P:z -24.141 -24.141 -4.634 -43.331 2.00 2.00 0.80 2.00 5 3 1 1 O O W W -13.245 2.00 16 A 27.32 11.37 9.87 8.87 8.56 5.76 4.93 3.79 3.30 2.00 1.85 1.84 1.72 1.70 1.04 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 P:z P:y P:x P:y S P:x P:z S D:z2 S D:xz S D:x2-y2 S S -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -4.634 2.536 -4.634 -24.141 -4.634 -5.837 2.536 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.80 0.00 0.80 2.00 0.80 2.00 0.00 2 4 2 2 7 4 4 6 1 7 1 2 1 1 6 O O O O H O O H W H W O W W H -13.241 2.00 17 A 24.69 13.04 11.56 9.07 7.58 6.91 6.11 4.31 3.87 2.26 2.05 1.73 1.59 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:z P:z S D:xy P:x D:yz S P:y P:x S P:y S -9.204 -9.204 -9.204 -6.626 -4.634 -9.204 -4.634 -6.626 -9.204 -9.204 -24.141 -9.204 2.536 1.33 1.33 1.33 1.00 0.80 1.33 0.80 1.00 1.33 1.33 2.00 1.33 0.00 4 2 4 6 1 4 1 7 2 2 4 3 6 O O O H W O W H O O O O H -10.516 2.00 18 A 13.82 12.83 10.70 9.35 8.61 7.57 5.47 4.65 4.17 4.17 2.97 2.83 2.82 1.27 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z D:z2 P:x P:z D:xz P:z P:z P:y P:x P:x D:yz S P:x P:z D:z2 -9.204 -4.634 -9.204 -9.204 -4.634 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -24.141 -9.204 -0.650 3.974 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 2.00 1.33 0.00 0.00 3 1 3 4 1 5 2 2 2 4 1 3 5 1 1 O W O O W O O O O O W O O W W -10.464 2.00 19 A 18.44 16.81 15.91 14.90 10.85 6.77 5.71 2.16 1.10 1.10 1.08 1.05 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:y P:z D:xy D:yz P:y P:z D:z2 S S D:xy P:z -9.204 -9.204 -9.204 -4.634 -4.634 -9.204 -9.204 -4.634 -24.141 -24.141 3.974 -9.204 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 2.00 2.00 0.00 1.33 5 2 4 1 1 4 2 1 4 2 1 5 O O O W W O O W O O W O -10.298 2.00 20 A 21.99 14.76 14.24 11.91 11.87 8.90 6.32 3.41 1.98 1.33 -1.20 1.13 1 1 1 1 1 1 1 1 1 1 2 1 D:x2-y2 P:x P:x P:x P:x D:z2 P:z D:xz P:y P:y D:x2-y2 P:z -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -4.634 -9.204 -9.204 3.974 -9.204 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.00 1.33 1 5 3 2 4 1 3 1 4 2 1 5 W O O O O W O W O O W O -9.927 2.00 21 A 26.60 19.46 6.75 6.71 6.42 5.77 4.92 3.99 3.28 3.14 1.70 1.63 1.48 1.43 1.37 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 P:z P:x P:y D:xz D:x2-y2 P:y P:x S P:x P:x D:z2 P:x P:y D:yz D:xz -9.204 -9.204 -9.204 -4.634 -4.634 -9.204 -9.204 -24.141 -9.204 -9.204 -4.634 -0.650 -9.204 -4.634 3.974 1.33 1.33 1.33 0.80 0.80 1.33 1.33 2.00 1.33 1.33 0.80 0.00 1.33 0.80 0.00 5 5 4 1 1 2 3 5 2 4 1 1 5 1 1 O O O W W O O O O O W W O W W -9.296 2.00 22 A 28.72 20.03 11.74 10.66 5.68 2.64 2.56 2.13 1.96 1.87 1.87 1.48 1.45 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:y P:z P:x D:xz P:y P:x S P:x P:y S S D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -9.204 -24.141 -9.204 -9.204 -24.141 -24.141 3.974 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 2.00 1.33 1.33 2.00 2.00 0.00 3 4 2 2 3 1 4 2 3 4 3 4 2 1 O O O O O W O O O O O O O W -9.120 2.00 23 A 55.10 9.18 7.55 7.42 3.49 3.03 2.17 2.16 1.79 1.37 1.33 1 1 1 1 1 1 1 2 1 1 1 P:y D:yz P:x P:x P:z D:xy P:z P:y D:z2 P:z P:y -9.204 -4.634 -9.204 -9.204 -9.204 -4.634 -9.204 -0.650 -4.634 -9.204 -9.204 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.00 0.80 1.33 1.33 3 1 4 2 3 1 4 1 1 2 2 O W O O O W O W W O O -8.536 2.00 24 A 25.90 25.20 18.87 9.36 9.31 2.04 1.92 1.25 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:y D:yz P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 2 4 5 4 2 3 1 5 O O O O O O W O -8.404 2.00 25 A 27.10 19.35 12.58 10.15 8.04 7.58 3.59 2.41 1.70 1.50 1.23 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:y P:y P:x P:x P:x P:z P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -0.650 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 5 3 2 4 4 2 3 4 5 1 3 O O O O O O O O O W O -8.002 2.00 26 A 36.34 13.95 13.33 10.98 8.49 8.38 3.06 2.06 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 2 3 4 2 4 4 5 O O O O O O O O -7.572 2.00 27 A 43.33 42.78 8.78 2.14 1 1 1 1 P:x P:x P:z P:z -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 5 3 5 3 O O O O -2.739 0.00 28 A 46.31 16.16 12.79 9.09 3.62 2.61 1.55 1.55 1.23 1 1 1 1 2 1 1 1 1 D:yz P:y P:y D:z2 D:yz D:x2-y2 S S P:z -4.634 -9.204 -9.204 -4.634 3.974 -4.634 -6.626 -6.626 -9.204 0.80 1.33 1.33 0.80 0.00 0.80 1.00 1.00 1.33 1 3 5 1 1 1 7 6 4 W O O W W W H H O -2.568 0.00 29 A 53.51 7.77 7.73 5.77 3.93 3.75 3.64 2.85 2.33 2.29 1.16 1 1 1 1 1 1 1 2 1 2 1 D:x2-y2 P:x P:x P:z P:z D:z2 P:x D:x2-y2 P:x P:x P:y -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 3.974 -9.204 -0.650 -9.204 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.00 1.33 1 2 4 5 3 1 3 1 5 1 4 W O O O O W O W O W O -1.288 0.00 30 A 58.83 8.49 7.71 5.87 5.83 3.26 3.21 1.95 -1.43 -1.20 1.00 1 1 1 1 1 1 2 1 2 2 1 D:xy P:y P:y P:y P:y D:xz P:y P:z P:y P:y S -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 -0.650 -9.204 9.644 9.644 -24.141 0.80 1.33 1.33 1.33 1.33 0.80 0.00 1.33 0.00 0.00 2.00 1 5 2 4 3 1 1 4 5 3 2 W O O O O W W O O O O -1.017 0.00 31 A 45.45 13.19 8.14 6.43 6.42 4.84 4.84 2.19 -1.99 -1.99 1.71 1.46 1.29 1.29 2 3 1 1 1 2 2 1 2 2 1 1 1 1 S S D:z2 S S S S D:yz S S P:x P:x S S -5.837 1.300 -4.634 -6.626 -6.626 2.536 2.536 -4.634 24.443 24.443 -9.204 -9.204 -24.141 -24.141 2.00 0.00 0.80 1.00 1.00 0.00 0.00 0.80 0.00 0.00 1.33 1.33 2.00 2.00 1 1 1 7 6 7 6 1 2 4 5 3 2 4 W W W H H H H W O O O O O O -0.700 0.00 32 A 46.66 15.33 12.04 12.00 2.54 1.51 1.22 1.17 1 2 1 1 1 3 2 1 D:xz P:z P:z P:z D:xy P:z S P:z -4.634 -0.650 -9.204 -9.204 -4.634 20.477 -5.837 -9.204 0.80 0.00 1.33 1.33 0.80 0.00 2.00 1.33 1 1 3 5 1 1 1 4 W W O O W W W O -0.415 0.00 33 A 35.56 11.44 10.65 8.65 6.83 6.27 4.11 2.82 2.80 2.64 2.62 1.75 1.73 1.58 -1.52 -1.29 1 1 1 1 2 3 2 1 1 1 1 2 2 1 2 2 D:z2 P:x P:x D:yz P:x S S P:x P:x S S S S D:x2-y2 P:x P:x -4.634 -9.204 -9.204 -4.634 -0.650 1.300 -5.837 -9.204 -9.204 -6.626 -6.626 2.536 2.536 -4.634 9.644 9.644 0.80 1.33 1.33 0.80 0.00 0.00 2.00 1.33 1.33 1.00 1.00 0.00 0.00 0.80 0.00 0.00 1 3 5 1 1 1 1 4 2 6 7 6 7 1 3 5 W O O W W W W O O H H H H W O O 0.600 0.00 34 A 32.95 32.92 19.10 19.04 -3.29 -3.09 -2.50 2.03 1.85 -1.50 -1.33 1.17 1.16 -1.11 -1.11 1 1 2 2 2 2 2 1 1 2 2 1 1 2 2 S S S S D:xy P:y P:y P:z P:y P:z P:y P:z P:y S S -6.626 -6.626 2.536 2.536 3.974 -0.650 9.644 -9.204 -9.204 9.644 9.644 10.872 -9.204 24.443 24.443 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 1.33 0.00 0.00 6 7 7 6 1 1 4 2 4 2 2 7 3 4 2 H H H H W W O O O O O H O O O 1.318 0.00 35 A 33.22 23.70 23.69 11.10 7.41 7.40 -3.65 -2.22 -1.89 -1.61 -1.41 -1.36 1.11 1.08 1.08 2 1 1 3 2 2 2 2 2 2 2 2 1 3 3 S S S S S S P:x P:z P:y S P:x P:x P:z S S -5.837 -6.626 -6.626 1.300 2.536 2.536 -0.650 9.644 9.644 24.443 9.644 9.644 -9.204 41.229 41.229 2.00 1.00 1.00 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 7 6 1 7 6 1 2 4 5 4 2 2 6 7 W H H W H H W O O O O O O H H Jun23-2023 12:21:29 Nodes: 1 Procs: 1 Jun23-2023 12:21:29 Nodes: 1 Procs: 1 0 Jun23-2023 12:21:30 Nodes: 1 Procs: 1 Jun23-2023 12:21:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 12:21:30 Nodes: 1 Procs: 1 Jun23-2023 12:21:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 12:21:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0