ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov20-2019 09:48:29 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,2.25;-.7712,0,1.6593;.7712,0,1.6593; PW92 == Not Default == 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 Nov20-2019 09:48:27 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov20-2019 09:48:26 1 1 Hydrogen TZP 1 1 -0.52892433 0.01656633 0.00100000 F 0.00682593 0.00066667 F 0.01656633 0.00682593 0.00752568 0.01000000 T 0.00345030 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:0,0,2.2576;-.7679,0,1.6555;.7679,0,1.6555; 2 2 -0.52903621 0.00411707 0.00100000 F 0.00180600 0.00066667 F 0.00411707 0.00180600 0.00484917 0.01000000 T 0.00297889 0.00666667 T Cartesian 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; 3 3 CONVERGED -0.52905242 0.00018236 0.00100000 T 0.00008597 0.00066667 T 0.00018236 0.00008597 0.00026205 0.01000000 T 0.00013875 0.00666667 T C(2V) 0 O H H 15.99491400 1.00782500 1.00782500 0.554928 1563.735 3653.416 3734.442 O H H -0.000 0.000 0.070 0.436 0.000 -0.555 -0.436 0.000 -0.555 -0.000 0.000 -0.051 0.579 0.000 0.404 -0.579 0.000 0.404 0.069 0.000 -0.000 -0.551 0.000 -0.440 -0.551 0.000 0.440 1563.734734 3653.416298 3734.442263 319.462318 28.911375 127.416687 125.216278 26.475610 119.269700 1.000000 298.150000 2.3714 4.1907 6.5621 2 C(2V 298.15 34.608 10.576 0.009 45.194 0.889 0.889 12.799 14.577 2.981 2.981 0.060 6.021 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; 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 -25.145 -9.430 -0.321 6.466 8.714 12.867 23.460 33.769 49.056 49.988 68.228 133.564 15.317 43.969 -12.827 1.708 6.516 13.974 28.768 32.892 68.381 73.566 152.220 -7.238 10.015 18.195 44.183 106.947 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 A1 B1 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 11 7 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 -25.1454 -12.8268 -9.4297 -7.2377 -0.3209 1.7079 6.4662 6.5160 8.7137 10.0152 12.8667 13.9735 15.3169 18.1947 23.4599 28.7678 32.8916 33.7688 43.9694 44.1833 49.0558 49.9884 68.2275 68.3808 73.5656 106.9466 133.5640 152.2199 939.3032 0.00000000001103 0.00000208320323 0.00000914755811 1 2 3 O H H -0.7671 0.3835 0.3835 1.8713 0.5341 0.5341 4.8616 0.0823 0.0823 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 O H H -0.233485 0.116742 0.116742 -0.757171 0.378586 0.378586 -0.785555 0.392777 0.392777 0.00000000 0.00000000 -2.21521771 2.21521771 5.60884565 0.00000000 0.00000000 1.58609054 0.00000000 -7.19493619 -6.7546 11.6417 -6.5818 -12.3952 -0.3063 -14.3962