ADF 2016 2016-06-10 x86_64_linux_intel / platform_mpi Nov26-2018 09:15:04 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZ2P TZ2P 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.17000 0.50000 0.80000 4.80000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2016 Nov26-2018 09:15:03 1 1 Oxygen TZ2P 1s t21.H ADF 2016 Nov26-2018 09:15:01 1 1 Hydrogen TZ2P 1 1 -0.66990009 0.05844297 0.00100000 F 0.03462183 0.00066667 F 0.05844297 0.03462183 0.14211605 0.01000000 F 0.06104600 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; 2 2 -0.67572547 0.00828935 0.00100000 F 0.00622716 0.00066667 F 0.00828935 0.00622716 0.09015533 0.01000000 F 0.05071534 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; 3 3 -0.67630761 0.00558444 0.00100000 F 0.00335133 0.00066667 F 0.00558444 0.00335133 0.02598853 0.01000000 F 0.01319983 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; 4 4 -0.67635402 0.00215217 0.00100000 F 0.00089246 0.00066667 F 0.00215217 0.00089246 0.00277556 0.01000000 T 0.00176625 0.00666667 T Cartesian 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; 5 5 CONVERGED -0.67635521 0.00028496 0.00100000 T 0.00012840 0.00066667 T 0.00028496 0.00012840 0.00139313 0.01000000 T 0.00070798 0.00666667 T C(2) 0 O O H H 15.99491400 15.99491400 1.00782500 1.00782500 0.688418 339.723 901.169 1282.458 1337.816 3615.505 3628.254 O O H H -0.016 0.032 -0.035 0.016 -0.032 -0.035 -0.121 0.420 0.554 0.121 -0.420 0.554 0.662 0.163 -0.011 -0.662 -0.163 -0.011 0.061 -0.026 0.177 -0.061 0.026 0.177 -0.044 -0.006 0.041 -0.044 -0.006 -0.041 0.695 0.097 0.062 0.695 0.097 -0.062 0.007 -0.047 -0.005 -0.007 0.047 -0.005 0.686 0.143 0.082 -0.686 -0.143 0.082 0.001 -0.035 -0.028 0.001 -0.035 0.028 -0.017 0.556 -0.434 -0.017 0.556 0.434 -0.000 -0.036 -0.027 0.000 0.036 -0.027 0.021 -0.557 0.433 -0.021 0.557 0.433 339.722583 901.168885 1282.457758 1337.815924 3615.504940 3628.254233 2221.602150 2.147936 439.807478 3.610394 92.546413 40.370569 189.177192 0.485183 141.378623 1.210679 83.869995 36.714757 1.000000 298.150000 6.1195 70.3209 71.5549 2 C(2 298.15 36.503 16.694 1.405 54.602 0.889 0.889 16.157 17.934 2.981 2.981 2.382 8.344 31.9988 AuxInfo=1/0/N:1,2/E:(1,2)/rA:4OOHH/rB:s1;s2;s1;/rC:;;;; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 2 3 4 5 6 7 8 9 10 11 12 13 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 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 -27.983 -13.372 -10.409 -7.264 -0.258 6.093 7.993 10.495 12.876 14.308 20.721 23.814 32.509 35.966 -22.445 -11.793 -6.722 -1.481 1.166 6.308 8.043 11.979 14.415 17.040 20.410 29.273 33.575 A A A A A A A A A A A A A A B B B B B B B B B B B B B A B A B A A B B A B A B A B A B A A B B B A A B A B A B A A B B A B A A B A B B A B B A B A A B B A A B A A B A A B B A B A A B B A B B A B 1 1 2 2 3 4 3 4 5 5 6 6 7 7 8 8 9 10 9 10 11 11 12 12 13 13 14 14 15 16 15 16 17 17 18 19 18 20 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 27 29 30 28 29 31 30 32 33 31 32 34 33 34 35 35 2.00 2.00 2.00 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 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 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 -27.9832 -22.4454 -13.3721 -11.7929 -10.4090 -7.2644 -6.7218 -1.4814 -0.2584 1.1662 6.0929 6.3083 7.9934 8.0433 10.4953 11.9788 12.8759 14.3084 14.4152 17.0403 20.4101 20.7207 23.8144 29.2727 32.5091 33.5750 35.9658 36.8490 40.5380 41.8368 45.1139 50.1406 51.5806 53.9393 58.3059 64.1045 65.4976 67.4394 70.7507 73.2874 75.7664 79.3240 89.9711 90.3238 91.8695 92.3691 97.2926 98.9843 102.1493 102.7361 104.4376 106.1403 108.3546 111.2239 112.8702 117.3763 123.0885 125.8004 134.9730 144.1109 145.5623 148.8699 151.8067 153.5879 154.9763 159.7542 188.5004 191.6252 931.7876 950.2436 0.00000000000789 0.00000125715722 0.00000525356782 1 2 3 4 O O H H -0.3849 -0.3849 0.3849 0.3849 1.8932 1.8932 0.5244 0.5244 4.4262 4.4262 0.0809 0.0809 0.0587 0.0587 0.0098 0.0098 0.0067 0.0067 0.0000 0.0000 1 2 3 4 O O H H -0.130260 -0.130260 0.130260 0.130260 -0.390664 -0.390664 0.390664 0.390664 -0.212974 -0.212974 0.212974 0.212974 -2.54420595 2.54959134 0.00000000 1.78294669 0.00000000 0.76125927 -22.447 2.00 1 B 76.83 11.58 6.29 1.74 1.69 1.59 -1.21 1 1 1 1 2 1 2 S S P:y P:z S P:x P:x -24.021 -6.494 -9.088 -9.088 2.470 -9.088 9.588 2.00 1.00 1.33 1.33 0.00 1.33 0.00 1 3 1 1 3 1 1 O H O O H O O -13.373 2.00 2 A 34.29 23.28 22.42 15.59 1.32 1 1 1 1 2 P:x P:z P:y S S -9.088 -9.088 -9.088 -6.494 2.470 1.33 1.33 1.33 1.00 0.00 1 1 1 3 3 O O O H H -11.794 2.00 2 B 59.53 12.83 10.79 9.78 4.96 1.75 1 1 1 1 1 2 P:y S S P:x P:z S -9.088 -24.021 -6.494 -9.088 -9.088 2.470 1.33 2.00 1.00 1.33 1.33 0.00 1 1 3 1 1 3 O O H O O H -10.410 2.00 3 A 49.18 38.35 7.92 1.17 1 1 1 2 P:z P:x S S -9.088 -9.088 -24.021 2.470 1.33 1.33 2.00 0.00 1 1 1 3 O O O H -7.265 2.00 4 A 59.47 16.79 16.66 2.05 1.41 1.30 1.08 1 1 1 1 1 1 2 P:y P:z P:x S S P:y S -9.088 -9.088 -9.088 -24.021 -6.494 11.031 2.470 1.33 1.33 1.33 2.00 1.00 0.00 0.00 1 1 1 1 3 3 3 O O O O H H H -6.722 2.00 3 B 81.01 12.60 1.88 1.48 1.19 1 1 1 1 1 P:z P:y S S P:z -9.088 -9.088 -6.494 -24.021 11.031 1.33 1.33 1.00 2.00 0.00 1 1 3 1 3 O O H O H -1.482 0.00 4 B 78.44 7.46 6.77 4.12 -3.66 2.48 2.32 1 1 1 1 2 2 1 P:x S S P:y S S P:x -9.088 -24.021 -6.494 -9.088 24.659 2.470 11.031 1.33 2.00 1.00 1.33 0.00 0.00 0.00 1 1 3 1 1 3 3 O O H O O H H -0.258 0.00 5 A 50.58 37.73 3.90 3.50 1.68 -1.58 2 1 1 1 1 2 S S P:y P:z P:y S 2.470 -6.494 11.031 11.031 -9.088 24.659 0.00 1.00 0.00 0.00 1.33 0.00 3 3 3 3 1 1 H H H H O O 1.166 0.00 5 B 64.94 23.98 11.49 -9.03 -7.29 6.52 3.81 2.07 1.74 1.46 1 2 1 2 2 1 1 1 3 1 S S P:x P:y P:x P:y P:y P:z S P:z -6.494 2.470 -9.088 9.588 9.588 -9.088 11.031 -9.088 41.412 11.031 1.00 0.00 1.33 0.00 0.00 1.33 0.00 1.33 0.00 0.00 3 3 1 1 1 1 3 1 3 3 H H O O O O H O H H -11.4130 15.0093 -4.6883 -17.0529 -0.2549 -0.0047 -18.4046