ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov20-2019 12:46:15 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 31.9988 AuxInfo=1/0/N:1,5,2/CRV:2.3,3.2/rA:6nOH2HHO3H/rB:s1;;s1;s2s3;s5;/rC:-.6576,1.6582,2.1562;-1.1798,.8554,1.4115;-1.4785,.1067,-.2022;-.5604,2.5243,1.7055;-1.7225,.0006,.7423;-2.6964,.117,.7767; 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 12:46:13 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov20-2019 12:46:12 1 1 Hydrogen TZP 1 1 -1.04018934 0.08358357 0.00100000 F 0.03122763 0.00066667 F 0.08358357 0.03122763 0.03798462 0.01000000 F 0.01385448 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1,5,2/CRV:2.3,3.2/rA:6nOH2HHO3H/rB:s1;;s1;s2s3;s5;/rC:-.6475,1.6507,2.1606;-1.1662,.8934,1.4343;-1.4822,.1031,-.2044;-.5761,2.5003,1.6934;-1.7253,.0019,.7388;-2.6979,.1127,.7673; 2 2 -1.04554468 0.07498216 0.00100000 F 0.02980225 0.00066667 F 0.07498216 0.02980225 0.12040506 0.01000000 F 0.04613041 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.6335,1.6251,2.1723;-1.1093,1.0138,1.5353;-1.5006,.098,-.2214;-.6063,2.441,1.6498;-1.7367,-.0031,.7205;-2.7086,.0872,.7335; 3 3 -1.05783280 0.03091094 0.00100000 F 0.01385382 0.00066667 F 0.03091094 0.01385382 0.04529803 0.01000000 F 0.02921156 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.6049,1.6515,2.1898;-1.0878,1.0431,1.5588;-1.5258,.0546,-.2477;-.584,2.4863,1.6898;-1.7599,-.0302,.6966;-2.7326,.0567,.7026; 4 4 -1.06139258 0.01879046 0.00100000 F 0.00829632 0.00066667 F 0.01879046 0.00829632 0.06400898 0.01000000 F 0.04139491 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.5633,1.69,2.2121;-1.0528,1.0841,1.589;-1.5595,-.0094,-.284;-.5576,2.5491,1.7504;-1.7943,-.07,.6628;-2.7677,.0182,.6598; 5 5 -1.06385999 0.00766292 0.00100000 F 0.00351841 0.00066667 F 0.00766292 0.00351841 0.00901383 0.01000000 T 0.00521115 0.00666667 T Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.5566,1.6927,2.2147;-1.0452,1.0931,1.5963;-1.5631,-.017,-.288;-.5596,2.5523,1.7545;-1.7988,-.0743,.6586;-2.7719,.0154,.6538; 6 6 -1.06398293 0.01059621 0.00100000 F 0.00488133 0.00066667 F 0.01059621 0.00488133 0.04465452 0.01000000 F 0.02692426 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.5199,1.7185,2.2314;-1.0162,1.1181,1.6133;-1.5818,-.0617,-.3089;-.5579,2.5884,1.7925;-1.8238,-.1015,.6367;-2.7955,.0003,.6249; 7 7 -1.06448299 0.00245695 0.00100000 F 0.00089951 0.00066667 F 0.00245695 0.00089951 0.01205851 0.01000000 F 0.00732277 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.5088,1.7242,2.2348;-1.0058,1.1248,1.618;-1.5858,-.0737,-.3136;-.5621,2.5969,1.8022;-1.831,-.1103,.6314;-2.8016,.0002,.6172; 8 8 -1.06451895 0.00158640 0.00100000 F 0.00049599 0.00066667 T 0.00158640 0.00049599 0.01377282 0.01000000 F 0.00858805 0.00666667 F Cartesian 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.495,1.7299,2.2363;-.9925,1.1302,1.6212;-1.5889,-.0871,-.3169;-.5716,2.6061,1.814;-1.8394,-.1224,.6266;-2.8077,.0055,.6087; 9 9 CONVERGED -1.06452604 0.00080769 0.00100000 T 0.00037509 0.00066667 T 0.00080769 0.00037509 0.00451942 0.01000000 T 0.00278884 0.00666667 T NOSYM 0 O H H H O H 15.99491400 1.00782500 1.00782500 1.00782500 15.99491400 1.00782500 1.000000 298.150000 8.4943 261.3583 262.2399 1 NOSYM 298.15 36.674 20.993 7.319 64.986 0.889 0.889 28.890 30.668 2.981 2.981 7.857 13.818 1.197173 -89.315 196.427 207.378 239.854 398.680 707.076 1556.221 1598.294 3332.502 3645.958 3704.286 3725.034 O H H H O H -0.052 0.011 0.034 0.024 -0.008 -0.011 -0.337 0.232 -0.112 0.669 -0.141 -0.412 0.030 -0.004 -0.023 -0.003 -0.202 0.369 -0.026 -0.011 -0.025 0.062 -0.167 0.045 0.041 0.574 0.049 -0.146 -0.084 -0.157 0.021 -0.056 0.022 0.121 0.739 0.118 0.218 0.311 0.256 0.261 0.210 0.350 -0.156 0.177 -0.220 0.115 0.246 0.133 -0.222 -0.361 -0.256 -0.155 0.155 -0.255 -0.019 0.002 0.018 0.203 0.027 -0.184 -0.390 -0.607 -0.161 -0.050 0.062 0.147 0.029 0.001 -0.027 0.083 0.463 0.355 0.021 0.022 0.032 0.187 -0.475 0.380 -0.052 -0.210 -0.041 -0.404 -0.285 -0.536 -0.003 0.046 -0.020 -0.021 -0.102 0.013 0.026 -0.005 -0.014 -0.807 0.158 0.499 -0.098 -0.145 -0.057 0.018 -0.015 -0.032 0.027 -0.005 -0.018 0.046 0.164 0.097 -0.009 0.007 -0.018 0.041 -0.187 0.140 0.639 -0.087 0.169 0.114 0.086 0.157 -0.040 0.007 -0.054 -0.014 -0.033 0.669 -0.029 0.018 -0.053 0.150 -0.564 0.442 -0.219 0.015 -0.060 0.320 0.240 0.445 0.013 0.001 0.015 0.004 0.005 -0.223 -0.031 -0.033 -0.040 0.489 0.624 0.594 -0.002 0.003 0.030 -0.009 -0.111 0.023 -0.001 0.001 -0.001 0.030 0.000 0.006 -0.001 0.001 -0.002 0.019 0.023 0.023 0.221 0.018 -0.665 0.002 -0.032 0.014 0.030 -0.007 0.040 -0.703 0.088 0.030 -0.001 0.059 -0.021 -0.053 -0.035 -0.075 -0.007 -0.001 0.020 0.064 -0.902 0.410 -0.001 0.000 -0.001 0.022 -0.003 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.183 -0.026 0.685 0.000 -0.001 0.000 0.055 -0.004 -0.042 -0.695 0.092 -0.013 -89.315181 196.426510 207.378250 239.853700 398.679811 707.076152 1556.220668 1598.294446 3332.501804 3645.957824 3704.286268 3725.033838 1162.920738 3420.461914 754.067871 132.932573 2060.579251 689.342903 482.857732 80.048572 1102.587881 36.745929 103.104709 161.870709 -26.034753 168.408082 39.196899 7.992008 205.916731 122.174218 188.351221 32.069224 921.004343 33.581411 95.732877 151.139006 -89.315 89.839 -0.143 0.047 0.064 26.175 0.00067363 2.205457 1.000000 298.150000 8.4943 261.3583 262.2399 1 NOSYM 298.15 36.674 20.993 10.983 68.650 0.889 0.889 29.492 31.269 2.981 2.981 9.813 15.775 31.9988 AuxInfo=1/0/N:1;5/rA:6nOHHHOH/rB:s1;;s1;s3;s5;/rC:-.495,1.7299,2.2363;-.9925,1.1302,1.6212;-1.5889,-.0871,-.3169;-.5716,2.6061,1.814;-1.8394,-.1224,.6266;-2.8077,.0055,.6087; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 -25.578 -24.674 -13.202 -12.607 -9.916 -9.072 -7.584 -6.945 -0.600 0.615 1.636 3.074 6.046 6.234 6.604 6.978 8.506 10.078 A A A A A A A A A A A A A A A A A A 0.00000000002225 0.00000428180070 0.00001854600582 1 2 3 4 5 6 O H H H O H -0.7586 0.3754 0.3885 0.3370 -0.7302 0.3879 1.8469 0.4881 0.5336 0.5722 1.8769 0.5341 4.8794 0.1365 0.0779 0.0907 4.8186 0.0780 0.0323 0.0000 0.0000 0.0000 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 O H H H O H -0.280236 0.064988 0.131843 0.103674 -0.152051 0.131781 -0.757770 0.303062 0.391059 0.374574 -0.701537 0.390612 -0.670733 0.273705 0.303946 0.313878 -0.520402 0.299605 -2.72575595 0.29655771 -4.08100575 4.91653332 9.05873688 -1.96175865 1.41971644 2.07634307 -3.17988253 -11.13507995 -14.0237 23.5681 -12.8651 -25.0590 -0.5875 -28.9672