ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 19:27:53 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 473.89159999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nTaTaOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5574,5.8099,2.3396;-1.1018,2.9809,4.7951;.4144,2.3839,5.9112;-1.5945,5.1809,1.0104;-.7088,4.6725,3.9134;-1.0402,7.679,2.7576;-2.5088,3.2059,5.902;1.1572,5.825,1.7785;-1.5151,1.7197,3.5798;1.0412,1.7671,5.4873;-1.9657,7.9322,2.5772;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1,8.4,9.4 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.Ta ADF 2019 Mar31-2021 19:27:51 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 19:27:52 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar31-2021 19:27:49 1 1 Hydrogen TZP 1 1 -3.34142818 0.00025460 0.00100000 T 0.00006754 0.00066667 T 0.00025460 0.00006754 0.00169212 0.01000000 T 0.00074336 0.00666667 T Cartesian 473.89159999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nTaTaOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5572,5.81,2.34;-1.1022,2.9809,4.7956;.4149,2.3837,5.9102;-1.5932,5.1807,1.01;-.7097,4.6728,3.914;-1.0406,7.6792,2.757;-2.5084,3.2054,5.9037;1.1578,5.8254,1.78;-1.5162,1.72,3.5802;1.0413,1.7669,5.4856;-1.966,7.9321,2.5758;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1,8.4,9.4 2 2 -3.34142909 0.00027492 0.00100000 T 0.00006679 0.00066667 T 0.00027492 0.00006679 0.01931105 0.01000000 F 0.00840047 0.00666667 F Cartesian 473.89159999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nTaTaOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5556,5.8104,2.3445;-1.1064,2.9816,4.8005;.4216,2.3819,5.8988;-1.5786,5.1777,1.0065;-.7213,4.6769,3.9211;-1.0451,7.6806,2.7503;-2.5034,3.2,5.9214;1.164,5.8276,1.7984;-1.5282,1.7232,3.585;1.0428,1.7653,5.4663;-1.9691,7.9318,2.5594;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1,8.4,9.4 3 3 CONVERGED -3.34143609 0.00044599 0.00100000 T 0.00017446 0.00066667 T 0.00044599 0.00017446 0.00502839 0.01000000 T 0.00196693 0.00666667 T NOSYM -2 Ta Ta O O O O O O O H H 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 286.99 88.94 396.25 1.042512 5.592 18.624 34.013 119.096 131.297 146.486 190.810 193.915 204.435 222.092 231.608 233.998 258.951 285.319 289.008 326.886 569.534 577.336 662.963 664.756 738.926 790.681 791.345 866.816 886.947 3687.458 3687.959 Ta Ta O O O O O O O H H 0.020 -0.006 -0.002 -0.005 0.006 0.002 -0.012 -0.239 -0.123 0.179 -0.187 -0.039 0.197 -0.049 -0.016 -0.357 -0.105 -0.001 0.113 0.209 0.110 0.034 0.326 0.054 -0.286 0.079 0.025 -0.134 -0.320 -0.181 -0.412 -0.297 0.010 0.004 0.009 -0.016 0.015 -0.016 0.005 -0.201 -0.034 0.294 -0.167 0.077 0.082 0.300 -0.128 -0.087 -0.018 -0.047 0.219 -0.136 0.191 -0.223 -0.075 0.129 -0.266 0.093 -0.090 0.055 -0.214 -0.173 0.476 -0.057 -0.075 0.371 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0.099 0.003 -0.021 -0.018 -0.113 0.055 -0.064 0.502 0.798 -0.009 -0.022 -0.018 -0.117 -0.028 -0.009 -0.007 -0.005 -0.005 0.002 -0.005 0.027 0.018 0.069 -0.138 -0.037 0.061 -0.019 -0.000 0.261 0.069 -0.015 0.011 -0.022 0.024 -0.027 0.193 0.046 -0.014 0.026 -0.029 0.171 0.265 -0.069 0.063 0.014 0.863 0.013 0.040 -0.027 0.002 0.037 -0.043 -0.178 -0.186 0.068 0.004 -0.312 0.142 -0.184 0.128 -0.011 -0.021 -0.009 0.200 0.125 -0.121 0.126 0.031 -0.123 0.004 0.076 -0.238 0.217 -0.239 -0.238 0.053 -0.127 -0.067 0.637 -0.014 0.015 -0.003 -0.014 0.006 0.006 0.006 -0.051 -0.055 0.053 -0.082 -0.003 0.156 -0.056 -0.036 0.018 0.013 0.068 -0.019 0.001 0.004 -0.006 -0.070 0.026 0.074 -0.041 0.020 0.308 0.481 -0.383 0.230 0.305 -0.564 -0.011 -0.085 0.040 -0.021 0.063 -0.064 -0.158 -0.107 -0.015 -0.079 0.349 -0.125 0.156 0.111 0.167 0.084 -0.047 -0.149 0.170 -0.059 0.195 -0.017 0.280 0.040 0.206 -0.287 0.201 -0.136 0.022 -0.170 0.188 0.028 -0.553 0.006 -0.006 0.009 0.002 0.008 0.003 0.006 -0.089 -0.046 -0.047 0.051 0.018 -0.056 -0.030 -0.042 -0.041 0.002 -0.069 -0.033 0.102 -0.061 0.015 -0.040 0.037 0.064 -0.033 0.018 0.329 0.480 -0.397 -0.252 -0.295 0.550 0.008 -0.012 0.007 0.012 -0.009 0.004 0.020 -0.063 -0.012 0.008 -0.062 0.041 -0.256 0.069 0.045 0.069 -0.022 0.060 -0.046 0.120 -0.106 -0.027 0.187 -0.125 -0.025 -0.026 0.029 0.225 0.281 -0.211 0.317 0.324 -0.670 0.010 -0.008 -0.041 0.038 0.026 0.001 0.055 -0.012 0.003 -0.327 0.020 0.179 0.111 0.038 -0.020 0.024 -0.035 -0.013 -0.196 -0.321 -0.257 0.147 0.126 0.341 -0.380 -0.043 0.246 0.271 0.290 -0.117 0.100 0.030 -0.294 -0.015 -0.000 0.039 0.027 0.021 -0.008 0.031 -0.020 -0.008 0.326 0.065 -0.241 0.072 0.113 0.154 -0.038 0.023 -0.001 -0.128 -0.180 -0.189 -0.141 -0.158 -0.296 -0.252 -0.089 0.211 0.233 0.290 -0.160 -0.186 -0.152 0.479 -0.005 -0.049 0.095 0.027 0.103 -0.035 -0.049 -0.032 0.029 0.080 -0.046 0.043 -0.172 -0.475 -0.590 0.032 0.024 -0.066 -0.006 -0.227 0.014 -0.067 0.049 -0.125 -0.058 0.097 0.022 -0.193 -0.268 0.164 0.114 0.131 -0.313 -0.014 0.055 0.008 -0.045 0.022 -0.034 0.469 -0.165 0.373 0.015 -0.006 0.004 0.002 -0.094 0.069 0.115 -0.559 -0.135 0.028 -0.005 0.008 0.011 -0.021 -0.010 0.012 -0.010 -0.006 -0.014 -0.202 -0.305 0.252 0.128 0.182 0.016 -0.054 -0.017 -0.046 0.013 -0.029 0.436 -0.150 0.347 -0.005 0.013 0.018 0.008 0.015 0.019 -0.118 0.584 0.144 0.049 -0.004 -0.009 -0.040 0.022 0.024 0.018 0.007 0.008 -0.031 -0.178 -0.322 -0.273 -0.175 -0.193 0.000 -0.001 0.001 0.006 -0.004 0.004 -0.035 0.049 0.038 -0.001 0.003 0.000 -0.001 0.007 -0.008 -0.010 -0.001 -0.005 0.022 -0.007 -0.017 0.007 -0.000 -0.002 -0.017 -0.003 -0.018 -0.600 0.026 -0.779 0.021 0.149 0.059 -0.003 0.008 0.001 0.002 -0.000 0.001 -0.008 0.009 0.005 -0.002 -0.021 -0.014 -0.002 -0.007 0.001 0.066 -0.009 0.023 0.001 -0.001 -0.001 -0.027 0.001 0.005 -0.004 -0.002 -0.004 -0.099 0.005 -0.127 -0.118 -0.908 -0.359 -0.018 -0.009 0.058 -0.039 -0.044 0.016 0.067 -0.022 0.032 -0.105 -0.071 -0.185 0.128 0.616 -0.542 0.028 -0.063 -0.020 0.209 -0.012 -0.152 0.243 0.001 -0.102 0.074 0.167 0.131 0.135 -0.007 0.106 0.019 -0.142 -0.070 -0.053 -0.010 -0.017 -0.027 0.042 0.062 0.003 -0.011 -0.042 0.213 0.124 0.265 0.009 -0.051 0.028 0.024 0.018 0.007 0.401 -0.072 -0.332 0.355 0.005 -0.104 -0.106 -0.356 -0.347 0.153 -0.086 0.299 -0.047 -0.242 -0.023 0.076 0.016 0.019 -0.022 0.027 0.045 0.003 -0.007 -0.029 -0.290 -0.169 -0.355 -0.009 -0.001 -0.024 -0.033 -0.027 -0.009 0.299 -0.052 -0.247 -0.523 -0.010 0.156 -0.070 -0.237 -0.235 0.110 -0.059 0.212 0.066 0.338 0.033 0.011 -0.011 -0.045 -0.040 -0.029 -0.003 -0.058 0.026 -0.046 0.282 0.182 0.392 -0.001 -0.012 -0.001 0.016 -0.072 -0.012 0.376 -0.046 -0.288 -0.427 0.000 0.151 0.138 0.373 0.352 -0.018 0.035 0.017 0.034 -0.015 0.020 -0.008 0.022 0.022 -0.028 -0.005 -0.012 -0.060 0.024 -0.046 -0.254 -0.167 -0.343 -0.069 -0.383 0.329 -0.018 0.077 0.016 0.311 -0.043 -0.239 0.389 -0.002 -0.131 0.110 0.299 0.294 -0.025 0.031 0.015 -0.039 0.015 -0.014 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.010 0.009 0.006 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.057 0.017 -0.011 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.153 -0.151 -0.102 0.914 -0.265 0.186 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.039 0.038 0.026 0.000 0.000 0.000 -0.000 -0.000 0.000 0.014 -0.004 0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.625 -0.614 -0.415 -0.224 0.065 -0.046 5.591858 18.624031 34.013333 119.095926 131.297442 146.486143 190.810420 193.914600 204.434579 222.091926 231.608259 233.998061 258.951176 285.318967 289.007634 326.886311 569.533945 577.335995 662.962633 664.755743 738.925779 790.680606 791.345323 866.816459 886.947135 3687.458392 3687.958999 0.000000 0.000000 438.204369 50.618214 24.844909 178.001032 1575.607296 723.162065 1184.185505 4075.280287 376.591080 687.357630 662.104529 522.001591 322.370746 347.404439 4105.023905 1615.936469 336.889063 317.335388 7590.214990 2646.342845 2915.653797 709.755137 391.478946 253.641548 93.374900 0.000000 0.000000 3.735975 1.511060 0.817658 6.535776 75.357788 35.149910 60.680922 226.865431 21.862617 40.315596 42.975656 37.331938 23.353018 28.464933 586.021264 233.846561 55.982725 52.876010 1405.830514 524.475572 578.335785 154.210436 87.033053 234.436697 86.316596 1.000000 298.150000 1060.0815 7452.6564 7478.5742 1 NOSYM 298.15 44.368 32.446 35.123 111.938 0.889 0.889 29.567 31.344 2.981 2.981 32.563 38.525 473.89159999999987 AuxInfo=1/1/N:3;6;4;5;7;8;9;1;2/rA:11nTaTaOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5556,5.8104,2.3445;-1.1064,2.9816,4.8005;.4216,2.3819,5.8988;-1.5786,5.1777,1.0065;-.7213,4.6769,3.9211;-1.0451,7.6806,2.7503;-2.5034,3.2,5.9214;1.164,5.8276,1.7984;-1.5282,1.7232,3.585;1.0428,1.7653,5.4663;-1.9691,7.9318,2.5594;/R:/0/N:3,7,9,6,4,8,5,2,1/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1,8.4,9.4 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.000 2.000 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 -7.094 -6.983 -6.676 -6.515 -6.395 -6.364 -6.278 -6.040 -5.550 -5.544 -0.815 -0.372 -0.350 -0.148 0.338 0.452 0.673 1.042 1.094 1.216 A A A A A A A A A A A A A A A A A A A A 0.00000000010035 0.00006111813751 0.00007791154351 1 2 3 4 5 6 7 8 9 10 11 Ta Ta O O O O O O O H H 2.0949 2.0935 -0.8801 -0.9900 -1.0964 -0.8799 -0.9908 -0.9924 -0.9905 0.3162 0.3155 2.1200 2.1198 1.8774 1.9415 1.9232 1.8773 1.9415 1.9414 1.9414 0.5803 0.5808 6.1451 6.1446 4.9738 5.0218 5.1498 4.9737 5.0233 5.0250 5.0224 0.1035 0.1037 2.6107 2.6128 0.0289 0.0267 0.0234 0.0289 0.0261 0.0261 0.0267 0.0000 0.0000 14.0292 14.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 Ta Ta O O O O O O O H H 2.226687 2.226901 -0.656460 -1.051630 -1.082408 -0.656479 -1.061838 -1.061819 -1.052286 0.084684 0.084648 1.824011 1.823232 -0.866938 -0.970057 -0.815459 -0.867847 -0.974375 -0.972461 -0.970363 0.395537 0.394720 3.906421 0.633367 -0.625214 -1.493419 -1.105975 -1.242263 -0.650942 -1.513872 -0.662612 0.445838 0.308670 9.87471071 -39.19809091 -31.07910722 50.98932386 103.04420004 16.70889990 54.43064079 -73.71679961 -120.30248310 -29.32740043 -54.7046 79.1197 -25.7976 -81.1394 -8.4031 -90.9251 Mar31-2021 19:27:49 Nodes: 1 Procs: 1 Mar31-2021 19:27:49 Nodes: 1 Procs: 1 0 Mar31-2021 19:27:50 Nodes: 1 Procs: 1 Mar31-2021 19:27:51 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 19:27:52 Nodes: 1 Procs: 1 Mar31-2021 19:27:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 19:27:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -3.34142818 -3.34142909 -3.34143609 GEOMETRY CONVERGED