C(2V) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 20:18:03 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,2.2622;-.763,0,1.6532;.763,0,1.6532; 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 Sep05-2023 20:18:02 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep05-2023 20:18:01 1 1 Hydrogen TZP 1.94 0.51 2.57 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 -27.332 -10.903 0.102 7.360 9.479 13.763 24.634 35.316 50.770 51.872 70.818 137.487 16.307 45.645 -14.277 2.075 7.406 14.911 29.915 34.367 70.550 75.409 156.243 -8.755 10.904 19.201 45.826 110.612 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 -27.3323 -14.2774 -10.9033 -8.7548 0.1022 2.0750 7.3599 7.4059 9.4785 10.9043 13.7625 14.9112 16.3071 19.2011 24.6343 29.9146 34.3671 35.3155 45.6453 45.8259 50.7704 51.8719 70.5502 70.8175 75.4091 110.6121 137.4868 156.2434 952.1899 0.00000000001055 0.00000219513301 0.00000930493479 1 2 3 O H H -0.7948 0.3974 0.3974 1.8695 0.5243 0.5243 4.8897 0.0783 0.0783 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 O H H -0.238442 0.119221 0.119221 -0.782281 0.391141 0.391141 -0.791687 0.395843 0.395843 0.00000000 0.00000000 -2.28867689 2.28867689 5.73658454 0.00000000 0.00000000 1.69882204 0.00000000 -7.43540658 -6.6689 14.5545 -8.8667 -15.9589 -0.3215 -17.2615 -27.332 2.00 1 A1 83.64 11.78 3.83 -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 -14.277 2.00 1 B1 66.44 26.47 4.92 1.24 1.22 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 -10.903 2.00 2 A1 79.34 9.91 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 -8.755 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 0.102 0.00 3 A1 54.24 38.83 3.02 1.74 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 2.075 0.00 2 B1 78.08 27.66 -15.80 5.47 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 Sep05-2023 20:18:01 Nodes: 1 Procs: 1 Sep05-2023 20:18:01 Nodes: 1 Procs: 1 0 Sep05-2023 20:18:02 Nodes: 1 Procs: 1 Sep05-2023 20:18:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 20:18:03 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0