NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 05:59:21 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == 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 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 Jun24-2023 05:59:18 1 1 t21.O ADF 2019 Jun24-2023 05:59:16 1 1 Oxygen TZP t21.H ADF 2019 Jun24-2023 05:59:16 1 1 Hydrogen TZP 13.45 1.52 15.53 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 -10.604 -10.524 -10.337 -10.012 -9.410 -9.143 -8.601 -8.453 -8.041 -7.620 -2.293 -2.149 -0.808 -0.332 -0.174 0.175 1.258 1.898 3.678 5.047 A A A A A A A A A A A A A A A A A A A A 1 2 3 4 5 6 7 W O O O O H H 2.6952 -0.8092 -0.8446 -0.8092 -0.8485 0.3081 0.3081 10.0831 3.8555 3.9695 3.8556 3.9680 0.5905 0.5905 24.1296 4.9244 4.8395 4.9243 4.8461 0.1014 0.1014 23.0672 0.0292 0.0356 0.0293 0.0344 0.0000 0.0000 14.0249 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 2.558703 -0.577265 -0.837049 -0.577215 -0.845747 0.139260 0.139313 2.024124 -0.737077 -0.718552 -0.736907 -0.695708 0.431994 0.432127 0.882866 -0.454824 -0.365520 -0.400851 -0.396115 0.349607 0.384837 5.05551026 0.71823452 -3.12143203 5.98476254 6.45653337 8.41391319 9.99048393 12.33992648 0.40705497 -18.79645985 -35.6631 44.8816 -17.5390 -42.3146 -0.9010 -51.5360 -24.835 2.00 41 A 63.71 28.11 2.34 1.17 2 2 3 4 S S D:z2 P:x -25.716 -25.716 -4.184 -43.707 2.00 2.00 0.80 2.00 3 5 1 1 O O W W -24.504 2.00 42 A 63.28 27.54 6.40 1.99 2 2 3 4 S S D:xz P:z -25.716 -25.716 -4.184 -43.707 2.00 2.00 0.80 2.00 5 3 1 1 O O W W -13.439 2.00 43 A 32.65 10.96 10.35 10.19 7.69 4.21 3.34 3.06 2.53 2.41 1.98 1.54 1.50 1.34 1.08 1 1 1 1 1 1 1 3 1 2 2 3 3 3 6 P:z P:x P:y S P:y P:x P:z D:z2 S S S D:x2-y2 D:xz D:xy S -9.150 -9.150 -9.150 -6.607 -9.150 -9.150 -9.150 -4.184 -6.607 3.434 -25.716 -4.184 -4.184 -4.184 -5.679 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.80 1.00 0.00 2.00 0.80 0.80 0.80 2.00 2 2 2 7 4 4 4 1 6 7 2 1 1 1 1 O O O H O O O W H H O W W W W -13.437 2.00 44 A 29.33 13.82 10.64 9.13 8.66 5.87 5.66 2.99 2.63 2.13 2.02 1.57 1.34 1.15 1 1 1 1 1 3 3 1 1 2 2 1 1 3 P:y P:z S P:z P:x D:xy D:yz S P:y S S P:y P:x D:xz -9.150 -9.150 -6.607 -9.150 -9.150 -4.184 -4.184 -6.607 -9.150 -25.716 3.434 -9.150 -9.150 -4.184 1.33 1.33 1.00 1.33 1.33 0.80 0.80 1.00 1.33 2.00 0.00 1.33 1.33 0.80 4 4 6 2 4 1 1 7 2 4 6 3 2 1 O O H O O W W H O O H O O W -10.604 2.00 45 A 14.34 12.21 10.90 9.51 8.36 7.16 5.48 4.85 4.47 4.47 2.88 2.78 2.56 1.17 1 3 1 1 3 1 1 1 1 1 3 1 2 4 P:z D:z2 P:x P:z D:xz P:z P:z P:y P:x P:x D:yz P:x S D:z2 -9.150 -4.184 -9.150 -9.150 -4.184 -9.150 -9.150 -9.150 -9.150 -9.150 -4.184 -9.150 -25.716 4.741 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 2.00 0.00 3 1 3 4 1 5 2 2 2 4 1 5 3 1 O W O O W O O O O O W O O W -10.524 2.00 46 A 18.12 17.87 17.18 14.35 9.21 7.28 6.17 1.84 1.23 1.02 1.01 1.01 1 1 1 3 3 1 1 3 4 2 1 2 P:y P:y P:z D:xy D:yz P:y P:z D:z2 D:xy S P:z S -9.150 -9.150 -9.150 -4.184 -4.184 -9.150 -9.150 -4.184 4.741 -25.716 -9.150 -25.716 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.00 2.00 1.33 2.00 2 5 4 1 1 4 2 1 1 4 5 2 O O O W W O O W W O O O -10.337 2.00 47 A 19.24 16.83 15.53 11.92 11.88 8.79 6.16 3.51 1.89 -1.37 1.30 3 1 1 1 1 3 1 3 1 4 1 D:x2-y2 P:x P:x P:x P:x D:z2 P:z D:xz P:y D:x2-y2 P:y -4.184 -9.150 -9.150 -9.150 -9.150 -4.184 -9.150 -4.184 -9.150 4.741 -9.150 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.00 1.33 1 5 3 2 4 1 3 1 4 1 2 W O O O O W O W O W O -10.012 2.00 48 A 28.03 18.45 6.99 6.81 6.30 5.86 4.02 3.89 3.74 3.47 1.58 1.57 1.42 1.35 1.35 1 1 3 1 3 1 1 1 1 2 5 1 4 3 3 P:z P:x D:x2-y2 P:y D:xz P:y P:x P:x P:x S P:x P:y D:xz D:z2 D:yz -9.150 -9.150 -4.184 -9.150 -4.184 -9.150 -9.150 -9.150 -9.150 -25.716 -0.391 -9.150 4.741 -4.184 -4.184 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 2.00 0.00 1.33 0.00 0.80 0.80 5 5 1 4 1 2 3 2 4 5 1 5 1 1 1 O O W O W O O O O O W O W W W -9.410 2.00 49 A 29.12 20.15 12.22 10.63 5.78 2.75 2.59 2.13 1.91 1.82 1.70 1.26 1.25 1.21 1.06 1 1 1 1 1 1 3 1 1 1 2 2 2 4 6 P:z P:z P:y P:z P:x P:y D:xz P:x P:x P:y S S S D:xz S -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -4.184 -9.150 -9.150 -9.150 -25.716 -25.716 -25.716 4.741 -5.679 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 2.00 2.00 2.00 0.00 2.00 3 4 2 2 3 4 1 2 4 3 3 4 2 1 1 O O O O O O W O O O O O O W W -9.143 2.00 50 A 55.33 9.28 7.73 7.65 3.44 2.61 2.20 1.87 1.81 1.37 1.03 1.02 1 3 1 1 1 3 5 1 3 1 1 1 P:y D:yz P:x P:x P:z D:xy P:y P:z D:z2 P:y P:y P:z -9.150 -4.184 -9.150 -9.150 -9.150 -4.184 -0.391 -9.150 -4.184 -9.150 -9.150 -9.150 1.33 0.80 1.33 1.33 1.33 0.80 0.00 1.33 0.80 1.33 1.33 1.33 3 1 4 2 3 1 1 4 1 2 5 2 O W O O O W W O W O O O -8.601 2.00 51 A 27.23 26.61 17.74 9.00 8.58 2.44 1.97 1.16 1 1 1 1 1 1 3 1 P:x P:x P:y P:z P:z P:y D:yz P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -4.184 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 2 4 5 2 4 3 1 5 O O O O O O W O -8.453 2.00 52 A 27.56 20.01 12.57 10.17 7.96 7.62 3.87 2.40 1.70 1.26 1.15 1 1 1 1 1 1 1 1 1 1 5 P:z P:z P:y P:y P:x P:x P:x P:z P:y P:y P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -0.391 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 5 3 2 4 4 2 3 4 5 3 1 O O O O O O O O O O W -8.041 2.00 53 A 38.75 14.27 13.60 10.44 7.06 6.96 3.26 2.19 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:x P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 3 2 4 2 4 4 5 O O O O O O O O -7.620 2.00 54 A 43.61 43.00 8.91 2.08 1 1 1 1 P:x P:x P:z P:z -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 5 3 5 3 O O O O -2.293 0.00 55 A 47.41 15.34 12.25 9.33 3.93 2.60 1.57 1.56 1.14 3 1 1 3 4 3 1 1 1 D:yz P:y P:y D:z2 D:yz D:x2-y2 S S P:z -4.184 -9.150 -9.150 -4.184 4.741 -4.184 -6.607 -6.607 -9.150 0.80 1.33 1.33 0.80 0.00 0.80 1.00 1.00 1.33 1 3 5 1 1 1 6 7 4 W O O W W W H H O -2.149 0.00 56 A 54.86 7.28 7.25 5.60 3.86 3.83 3.44 3.34 2.43 2.18 1.10 3 1 1 1 3 1 1 4 5 1 1 D:x2-y2 P:x P:x P:z D:z2 P:z P:x D:x2-y2 P:x P:x P:y -4.184 -9.150 -9.150 -9.150 -4.184 -9.150 -9.150 4.741 -0.391 -9.150 -9.150 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.00 0.00 1.33 1.33 1 2 4 5 1 3 3 1 1 5 4 W O O O W O O W W O O -0.808 0.00 57 A 59.92 8.22 7.43 5.88 5.64 3.83 3.32 1.90 -1.56 -1.32 3 1 1 1 1 5 3 1 2 2 D:xy P:y P:y P:y P:y P:y D:xz P:z P:y P:y -4.184 -9.150 -9.150 -9.150 -9.150 -0.391 -4.184 -9.150 11.126 11.126 0.80 1.33 1.33 1.33 1.33 0.00 0.80 1.33 0.00 0.00 1 5 2 3 4 1 1 4 5 3 W O O O O W W O O O -0.332 0.00 58 A 29.27 14.94 9.88 5.30 4.92 4.92 4.63 4.03 4.00 4.00 3.46 -1.69 -1.69 1.50 1.33 1.29 1.29 1.24 1.23 6 3 7 3 1 1 1 3 2 2 1 3 3 3 5 2 2 1 1 S D:z2 S D:xz S S P:x D:yz S S P:x S S D:x2-y2 P:x S S P:x P:x -5.679 -4.184 2.251 -4.184 -6.607 -6.607 -9.150 -4.184 3.434 3.434 -9.150 22.754 22.754 -4.184 -0.391 -25.716 -25.716 -9.150 -9.150 2.00 0.80 0.00 0.80 1.00 1.00 1.33 0.80 0.00 0.00 1.33 0.00 0.00 0.80 0.00 2.00 2.00 1.33 1.33 1 1 1 1 7 6 5 1 6 7 3 4 2 1 1 4 2 2 4 W W W W H H O W H H O O O W W O O O O -0.174 0.00 59 A 43.37 14.48 11.80 11.75 4.03 3.97 2.37 1.39 -1.07 3 5 1 1 6 3 3 1 2 D:xz P:z P:z P:z S D:z2 D:xy P:z P:z -4.184 -0.391 -9.150 -9.150 -5.679 -4.184 -4.184 -9.150 11.126 0.80 0.00 1.33 1.33 2.00 0.80 0.80 1.33 0.00 1 1 3 5 1 1 1 4 5 W W O O W W W O O 0.175 0.00 60 A 26.44 12.86 9.69 8.48 8.35 6.45 5.93 4.67 4.64 4.08 4.05 1.96 1.94 -1.49 1.23 -1.13 3 7 6 1 1 3 5 2 2 1 1 1 1 2 3 2 D:z2 S S P:x P:x D:yz P:x S S S S P:x P:x P:x D:x2-y2 P:x -4.184 2.251 -5.679 -9.150 -9.150 -4.184 -0.391 3.434 3.434 -6.607 -6.607 -9.150 -9.150 11.126 -4.184 11.126 0.80 0.00 2.00 1.33 1.33 0.80 0.00 0.00 0.00 1.00 1.00 1.33 1.33 0.00 0.80 0.00 1 1 1 3 5 1 1 6 7 6 7 4 2 3 1 5 W W W O O W W H H H H O O O W O 1.258 0.00 61 A 33.01 32.97 24.95 24.92 -9.07 -3.96 -3.90 -2.36 -1.77 1.70 1.58 1 1 2 2 5 2 4 2 2 1 1 S S S S P:y P:y D:xy P:y P:z P:z P:y -6.607 -6.607 3.434 3.434 -0.391 11.126 4.741 11.126 11.126 -9.150 -9.150 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 6 7 7 6 1 4 1 2 2 2 4 H H H H W O W O O O O 1.898 0.00 62 A 34.88 23.45 23.43 13.43 10.33 10.30 -7.42 -2.83 -2.64 -2.05 -2.00 1.06 1.06 -1.01 6 1 1 7 2 2 5 2 2 2 2 3 3 2 S S S S S S P:x P:z P:y P:x P:x S S P:z -5.679 -6.607 -6.607 2.251 3.434 3.434 -0.391 11.126 11.126 11.126 11.126 44.056 44.056 11.126 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 7 6 1 7 6 1 2 4 4 2 6 7 4 W H H W H H W O O O O H H O Jun24-2023 05:59:16 Nodes: 1 Procs: 1 Jun24-2023 05:59:16 Nodes: 1 Procs: 1 0 Jun24-2023 05:59:16 Nodes: 1 Procs: 1 Jun24-2023 05:59:16 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 05:59:17 Nodes: 1 Procs: 1 Jun24-2023 05:59:18 Nodes: 1 Procs: 1 Tungsten (TZP, all electron) 0 Jun24-2023 05:59:21 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0