NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 14:40:34 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:2;4;3;5;1/rA:7nVOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.1961,1.2447,2.78;1.2421,-.271,2.5802;-.5821,1.5855,1.3646;1.2502,2.6814,3.2871;-.8735,.9545,4.0076;1.5501,3.197,2.5118;1.5353,-.3843,1.654;/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.V ADF 2019 Jun23-2023 14:40:31 1 1 Vanadium TZP 2p t21.O ADF 2019 Jun23-2023 14:40:32 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 14:40:30 1 1 Hydrogen TZP 7.43 1.90 9.78 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -9.959 -9.801 -9.660 -9.457 -9.056 -8.790 -8.357 -8.344 -7.677 -7.336 -1.482 -1.365 -0.538 -0.149 0.269 0.325 1.383 1.733 5.014 5.596 A A A A A A A A A A A A A A A A A A A A 0.00000000007134 0.00002354541864 0.00002443935163 1 2 3 4 5 6 7 V O O O O H H 1.8875 -0.8781 -0.8715 -0.8781 -0.8766 0.3084 0.3085 1.9990 1.8874 1.9645 1.8874 1.9660 0.5916 0.5914 6.1714 4.9622 4.8817 4.9622 4.8861 0.1001 0.1001 2.9421 0.0285 0.0253 0.0285 0.0245 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 V O O O O H H 2.099428 -0.663777 -0.964235 -0.663750 -0.970245 0.081275 0.081304 1.681268 -0.881681 -0.861273 -0.881659 -0.846725 0.394993 0.395078 -3.133705 0.230583 0.477455 0.278280 0.445892 0.321901 0.379594 2.84476804 -5.26038918 -16.43695732 17.49108246 22.89066936 5.30138313 3.23776102 18.43865459 -19.15825147 -41.32932395 -27.7805 54.3074 -27.5240 -56.6609 -2.9521 -60.6101 -25.850 2.00 5 A 43.40 42.25 5.76 5.61 -1.72 1.17 1.11 1 1 1 1 2 1 1 S S S S S P:z P:z -26.243 -26.243 -6.641 -6.641 -5.220 -9.877 -9.877 2.00 2.00 1.00 1.00 2.00 1.33 1.33 2 4 7 6 1 4 2 O O H H V O O -25.722 2.00 6 A 43.69 42.55 5.61 5.46 -1.73 1.39 1.18 1.14 -1.04 1 1 1 1 2 1 1 1 2 S S S S P:y D:xy P:z P:z D:xy -26.243 -26.243 -6.641 -6.641 -0.364 -4.752 -9.877 -9.877 8.900 2.00 2.00 1.00 1.00 0.00 0.60 1.33 1.33 0.00 4 2 6 7 1 1 2 4 1 O O H H V V O O V -23.584 2.00 7 A 60.18 34.59 1.93 1 1 1 S S D:z2 -26.243 -26.243 -4.752 2.00 2.00 0.60 3 5 1 O O V -23.264 2.00 8 A 59.79 33.97 4.65 1.51 1 1 1 1 S S D:xz P:z -26.243 -26.243 -4.752 -46.640 2.00 2.00 0.60 2.00 5 3 1 1 O O V V -12.654 2.00 9 A 26.83 14.10 13.90 6.64 6.28 5.79 5.71 2.87 2.76 2.62 2.47 1.74 1.66 1.37 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:z P:y S S P:x P:x P:y S S D:xz S S D:z2 -9.877 -9.877 -9.877 -6.641 -6.641 -9.877 -9.877 -9.877 -26.243 -26.243 -4.752 2.836 2.836 -4.752 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 2.00 2.00 0.60 0.00 0.00 0.60 2 4 4 7 6 2 4 2 2 4 1 7 6 1 O O O H H O O O O O V H H V -12.612 2.00 10 A 24.60 14.51 13.91 7.45 7.07 4.79 4.33 4.33 4.07 2.89 2.74 2.50 1.36 1.28 1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:z P:y S S P:x P:x D:xy D:yz S S P:y S S P:y -9.877 -9.877 -9.877 -6.641 -6.641 -9.877 -9.877 -4.752 -4.752 -26.243 -26.243 -9.877 2.836 2.836 -9.877 1.33 1.33 1.33 1.00 1.00 1.33 1.33 0.60 0.60 2.00 2.00 1.33 0.00 0.00 1.33 2 4 4 6 7 4 2 1 1 4 2 2 6 7 3 O O O H H O O V V O O O H H O -9.959 2.00 11 A 19.03 15.47 11.93 8.34 7.05 6.78 5.68 4.32 3.72 3.39 3.39 2.58 2.56 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:z2 P:x P:z P:x P:y P:z P:z D:xz D:yz P:x P:x P:y P:z S P:z -4.752 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.752 -4.752 -9.877 -9.877 -9.877 -9.877 -26.243 -0.364 0.60 1.33 1.33 1.33 1.33 1.33 1.33 0.60 0.60 1.33 1.33 1.33 1.33 2.00 0.00 1 3 3 5 2 4 5 1 1 2 4 4 2 3 1 V O O O O O O V V O O O O O V -9.801 2.00 12 A 23.14 17.33 15.33 14.84 11.91 4.70 3.49 1.50 1.48 1.01 1 1 1 1 1 1 1 1 1 1 P:y D:xy P:y P:z P:y D:yz P:z P:x P:x D:xz -9.877 -4.752 -9.877 -9.877 -9.877 -4.752 -9.877 -9.877 -9.877 -4.752 1.33 0.60 1.33 1.33 1.33 0.60 1.33 1.33 1.33 0.60 2 1 5 4 4 1 2 4 2 1 O V O O O V O O O V -9.660 2.00 13 A 24.00 13.33 11.55 11.35 9.94 9.86 8.83 4.26 1.59 1 1 1 1 1 1 1 1 1 P:x P:x D:xz P:z P:x P:x D:x2-y2 D:z2 P:z -9.877 -9.877 -4.752 -9.877 -9.877 -9.877 -4.752 -4.752 -9.877 1.33 1.33 0.60 1.33 1.33 1.33 0.60 0.60 1.33 5 3 1 3 4 2 1 1 5 O O V O O O V V O -9.457 2.00 14 A 25.74 13.57 12.00 11.71 8.25 7.31 5.53 4.69 2.66 1.51 1.46 1.19 1.09 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z D:x2-y2 P:x P:x P:x P:y D:xz P:y P:z P:x P:y D:yz S -9.877 -4.752 -9.877 -9.877 -9.877 -9.877 -4.752 -9.877 -9.877 -0.364 -9.877 -4.752 -26.243 1.33 0.60 1.33 1.33 1.33 1.33 0.60 1.33 1.33 0.00 1.33 0.60 2.00 5 1 2 4 5 4 1 2 2 1 5 1 5 O V O O O O V O O V O V O -9.056 2.00 15 A 24.06 20.10 16.49 11.91 9.87 4.27 2.36 1.24 1.03 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:x P:z D:xz P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.752 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 0.60 1.33 1.33 2 3 4 4 3 2 1 3 2 O O O O O O V O O -8.790 2.00 16 A 48.95 14.79 14.78 6.13 3.22 2.91 2.45 1.18 1 1 1 1 2 1 1 1 P:y P:x P:x D:yz P:y P:z D:xy D:z2 -9.877 -9.877 -9.877 -4.752 -0.364 -9.877 -4.752 -4.752 1.33 1.33 1.33 0.60 0.00 1.33 0.60 0.60 3 4 2 1 1 3 1 1 O O O V V O V V -8.357 2.00 17 A 33.86 28.23 9.60 5.83 5.69 5.12 2.28 1.04 1 1 1 1 1 1 1 2 P:z P:z P:x P:x P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -0.364 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 5 3 2 4 4 2 3 1 O O O O O O O V -8.344 2.00 18 A 34.22 13.63 11.15 9.96 8.32 7.74 6.73 2.20 1.47 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z D:yz P:z P:y D:z2 -9.877 -9.877 -9.877 -9.877 -9.877 -4.752 -9.877 -9.877 -4.752 1.33 1.33 1.33 1.33 1.33 0.60 1.33 1.33 0.60 5 4 3 2 4 1 2 2 1 O O O O O V O O V -7.677 2.00 19 A 26.31 14.22 13.56 13.40 13.25 13.14 1.51 1.11 1 1 1 1 1 1 1 1 P:y P:y 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 3 2 2 4 4 5 4 O O O O O O O O -7.336 2.00 20 A 43.38 42.75 8.18 1.88 1 1 1 1 P:x P:x P:z P:z -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 3 5 5 3 O O O O -1.482 0.00 21 A 65.15 5.65 5.60 4.59 3.27 3.22 2.28 1.74 1.57 1.27 1.21 1.19 1 1 1 1 1 1 1 1 2 2 1 1 D:x2-y2 P:x P:x P:z P:z D:z2 P:x D:yz D:x2-y2 P:x P:x D:xz -4.752 -9.877 -9.877 -9.877 -9.877 -4.752 -9.877 -4.752 8.900 -0.364 -9.877 -4.752 0.60 1.33 1.33 1.33 1.33 0.60 1.33 0.60 0.00 0.00 1.33 0.60 1 2 4 5 3 1 3 1 1 1 5 1 V O O O O V O V V V O V -1.365 0.00 22 A 54.11 13.65 11.16 10.38 3.67 1.70 1.25 1.25 1 1 1 1 1 2 1 1 D:yz P:y P:y D:z2 D:x2-y2 D:yz S S -4.752 -9.877 -9.877 -4.752 -4.752 8.900 -6.641 -6.641 0.60 1.33 1.33 0.60 0.60 0.00 1.00 1.00 1 3 5 1 1 1 7 6 V O O V V V H H -0.538 0.00 23 A 62.30 7.04 6.11 4.63 4.49 3.53 1.78 1.76 1.69 1.50 1 1 1 1 1 1 1 1 2 1 D:xy P:y P:y P:y P:y D:xz S S D:xy P:z -4.752 -9.877 -9.877 -9.877 -9.877 -4.752 -6.641 -6.641 8.900 -9.877 0.60 1.33 1.33 1.33 1.33 0.60 1.00 1.00 0.00 1.33 1 5 2 4 3 1 7 6 1 4 V O O O O V H H V O -0.149 0.00 24 A 28.36 20.57 8.86 8.85 7.61 7.60 7.35 2.67 1.78 1.76 1.51 3 2 2 2 1 1 1 1 1 1 1 S S S S S S D:z2 P:x D:yz P:x D:xz 1.417 -5.220 2.836 2.836 -6.641 -6.641 -4.752 -9.877 -4.752 -9.877 -4.752 0.00 2.00 0.00 0.00 1.00 1.00 0.60 1.33 0.60 1.33 0.60 1 1 7 6 7 6 1 5 1 3 1 V V H H H H V O V O V 0.269 0.00 25 A 52.00 15.17 13.67 5.53 2.92 1.95 1.41 1 1 1 2 1 1 2 D:xz P:z P:z P:z D:xy D:z2 S -4.752 -9.877 -9.877 -0.364 -4.752 -4.752 -5.220 0.60 1.33 1.33 0.00 0.60 0.60 2.00 1 3 5 1 1 1 1 V O O V V V V 0.325 0.00 26 A 40.03 16.99 9.47 9.42 9.21 5.58 2.21 2.19 1.79 1.06 1.05 1 3 1 1 1 2 1 1 2 1 1 D:z2 S P:x P:x D:yz S P:x P:x P:x P:y D:x2-y2 -4.752 1.417 -9.877 -9.877 -4.752 -5.220 -9.877 -9.877 -0.364 -9.877 -4.752 0.60 0.00 1.33 1.33 0.60 2.00 1.33 1.33 0.00 1.33 0.60 1 1 5 3 1 1 4 2 1 2 1 V V O O V V O O V O V 1.383 0.00 27 A 30.07 29.92 22.45 22.36 -9.47 -2.94 2.31 2.04 -1.72 1.62 1.60 -1.46 -1.40 1.13 1.13 1 1 2 2 2 2 1 1 2 1 1 2 2 1 1 S S S S P:y P:y P:y D:xy P:y P:z P:y D:xy P:z P:y P:z -6.641 -6.641 2.836 2.836 -0.364 10.312 -9.877 -4.752 10.312 -9.877 -9.877 8.900 10.312 -9.877 11.864 1.00 1.00 0.00 0.00 0.00 0.00 1.33 0.60 0.00 1.33 1.33 0.00 0.00 1.33 0.00 6 7 6 7 1 4 4 1 2 2 3 1 2 2 7 H H H H V O O V O O O V O O H 1.733 0.00 28 A 23.61 23.48 19.21 15.05 12.98 12.89 -8.29 -2.43 -1.55 1.44 1.44 1.37 -1.25 -1.23 -1.16 1 1 2 3 2 2 2 2 2 3 3 1 2 2 2 S S S S S S P:x P:z P:y S S P:x P:x P:x P:x -6.641 -6.641 -5.220 1.417 2.836 2.836 -0.364 10.312 10.312 42.560 42.560 -9.877 10.312 10.312 10.312 1.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 7 6 1 1 7 6 1 2 4 7 6 3 4 2 3 H H V V H H V O O H H O O O O Jun23-2023 14:40:30 Nodes: 1 Procs: 1 Jun23-2023 14:40:30 Nodes: 1 Procs: 1 0 Jun23-2023 14:40:30 Nodes: 1 Procs: 1 Jun23-2023 14:40:31 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Jun23-2023 14:40:32 Nodes: 1 Procs: 1 Jun23-2023 14:40:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 14:40:34 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1