C(2V) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 18:50:29 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,-1.2187;-.7637,0,-1.8274;.7637,0,-1.8274; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Jun23-2023 18:50:28 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 18:50:27 1 1 Hydrogen TZP 2.00 0.45 2.58 1 2 3 4 5 6 7 8 9 10 11 12 1 2 1 2 3 4 5 6 7 8 9 1 2 3 4 5 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 -27.327 -10.898 0.101 7.352 9.481 13.767 24.638 35.298 50.734 51.901 70.832 137.430 16.299 45.647 -14.279 2.074 7.404 14.909 29.895 34.364 70.524 75.384 156.228 -8.754 10.904 19.210 45.807 110.613 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 A1 B1 A1 B2 A1 B1 A1 B1 A1 B2 A1 B1 A2 B2 A1 B1 B1 A1 A2 B2 A1 A1 B1 A1 B1 B2 A1 B1 A1 1 1 2 1 3 2 4 3 5 2 6 4 1 3 7 5 6 8 2 4 9 10 7 11 8 5 12 9 13 2.00 2.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -27.3271 -14.2785 -10.8981 -8.7538 0.1013 2.0735 7.3524 7.4044 9.4811 10.9041 13.7674 14.9089 16.2988 19.2095 24.6382 29.8953 34.3635 35.2976 45.6469 45.8066 50.7344 51.9011 70.5242 70.8316 75.3839 110.6126 137.4303 156.2282 952.1950 0.00000000001055 0.00000219403623 0.00000930719436 1 2 3 O H H -0.7946 0.3973 0.3973 1.8694 0.5244 0.5244 4.8896 0.0783 0.0783 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 O H H -0.238758 0.119379 0.119379 -0.782325 0.391162 0.391162 -0.791716 0.395858 0.395858 -0.00000000 0.00000000 -2.28734993 2.28734993 -0.17985114 0.00000000 0.00000000 -4.22409200 0.00000000 4.40394314 -6.6664 14.5206 -8.8435 -15.9506 -0.3215 -17.2614 -27.327 2.00 1 A1 83.65 11.78 3.82 -1.19 1 1 1 3 S S P:z S -26.243 -6.641 -9.877 42.560 2.00 1.00 1.33 0.00 1 2 1 2 O H O H -14.279 2.00 1 B1 66.43 26.49 4.92 1.23 1.21 1.17 1 1 2 1 3 1 P:x S S P:z S D:xz -9.877 -6.641 2.836 11.864 42.560 30.280 1.33 1.00 0.00 0.00 0.00 0.00 1 2 2 2 2 1 O H H H H O -10.898 2.00 2 A1 79.36 9.89 5.87 2.28 1.37 1 1 1 2 1 P:z S S S P:z -9.877 -26.243 -6.641 2.836 11.864 1.33 2.00 1.00 0.00 0.00 1 1 2 2 2 O O H H H -8.754 2.00 1 B2 95.24 4.42 1 1 P:y P:y -9.877 11.864 1.33 0.00 1 2 O H 0.101 0.00 3 A1 54.20 38.88 3.03 1.73 1.40 1.15 -1.07 2 1 1 1 2 1 2 S S P:x P:z P:z P:z S 2.836 -6.641 11.864 11.864 10.312 -9.877 26.213 0.00 1.00 0.00 0.00 0.00 1.33 0.00 2 2 2 2 1 1 1 H H H H O O O 2.074 0.00 2 B1 78.07 27.66 -15.80 5.48 5.20 1 2 2 1 3 S S P:x P:x S -6.641 2.836 10.312 -9.877 42.560 1.00 0.00 0.00 1.33 0.00 2 2 1 1 2 H H O O H Jun23-2023 18:50:27 Nodes: 1 Procs: 1 Jun23-2023 18:50:27 Nodes: 1 Procs: 1 0 Jun23-2023 18:50:28 Nodes: 1 Procs: 1 Jun23-2023 18:50:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 18:50:29 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0