ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:02:39 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 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 23:02:37 1 1 Tantalum TZP 4d t21.H ADF 2019 Mar31-2021 23:02:35 1 1 Hydrogen TZP t21.O ADF 2019 Mar31-2021 23:02:38 1 1 Oxygen TZP 1s 1 1 -1.87502673 0.03641033 0.00100000 F 0.01488181 0.00066667 F 0.03641033 0.01488181 0.09910156 0.01000000 F 0.02545320 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 2 2 -1.87829858 0.02229034 0.00100000 F 0.00640842 0.00066667 F 0.02229034 0.00640842 0.09301458 0.01000000 F 0.02569503 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 3 3 -1.87993451 0.01687772 0.00100000 F 0.00556139 0.00066667 F 0.01687772 0.00556139 0.08857521 0.01000000 F 0.02525177 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 4 4 -1.88098718 0.01162497 0.00100000 F 0.00366150 0.00066667 F 0.01162497 0.00366150 0.05482121 0.01000000 F 0.01868789 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 5 5 -1.88145597 0.00364905 0.00100000 F 0.00124506 0.00066667 F 0.00364905 0.00124506 0.03075417 0.01000000 F 0.01330238 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 6 6 -1.88159115 0.00242541 0.00100000 F 0.00092259 0.00066667 F 0.00242541 0.00092259 0.01146476 0.01000000 F 0.00560319 0.00666667 T Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 7 7 -1.88162601 0.00242180 0.00100000 F 0.00104398 0.00066667 F 0.00242180 0.00104398 0.02020179 0.01000000 F 0.00969340 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 8 8 -1.88166223 0.00323516 0.00100000 F 0.00118179 0.00066667 F 0.00323516 0.00118179 0.03255063 0.01000000 F 0.01100367 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 9 9 -1.88171907 0.00276910 0.00100000 F 0.00117553 0.00066667 F 0.00276910 0.00117553 0.12601637 0.01000000 F 0.03809078 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 10 10 -1.88180082 0.00341110 0.00100000 F 0.00160634 0.00066667 F 0.00341110 0.00160634 0.02444293 0.01000000 F 0.00985465 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 11 11 -1.88182562 0.00330726 0.00100000 F 0.00137463 0.00066667 F 0.00330726 0.00137463 0.03724001 0.01000000 F 0.01057958 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 12 12 -1.88187531 0.00184073 0.00100000 F 0.00064139 0.00066667 T 0.00184073 0.00064139 0.02932449 0.01000000 F 0.01021671 0.00666667 F Cartesian 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 13 13 CONVERGED -1.88192986 0.00089251 0.00100000 T 0.00035046 0.00066667 T 0.00089251 0.00035046 0.00911581 0.01000000 T 0.00252073 0.00666667 T NOSYM 1 Ta H O O O H H O H 180.94799600 1.00782500 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 1.00782500 1.000000 298.150000 584.1963 597.1207 602.3844 1 NOSYM 298.15 42.437 26.844 15.614 84.895 0.889 0.889 31.847 33.624 2.981 2.981 17.445 23.407 201.50 63.94 281.08 1.264941 -229.378 -174.166 -151.514 16.726 150.789 165.207 178.838 188.363 204.198 442.921 486.588 501.449 547.172 714.711 726.392 732.151 770.147 3636.745 3642.100 3645.052 3655.326 Ta H O O O H H O H 0.003 -0.000 -0.005 -0.278 -0.018 -0.015 -0.059 -0.047 -0.019 -0.003 0.007 0.014 0.004 -0.036 0.037 -0.064 0.088 0.107 0.619 0.496 0.275 0.011 0.018 0.003 -0.109 0.404 -0.094 -0.002 0.005 -0.002 0.139 0.014 -0.025 -0.032 -0.031 0.001 -0.004 0.013 0.020 -0.009 0.022 -0.003 0.284 -0.294 -0.379 0.333 0.248 0.162 0.009 -0.021 0.003 0.187 -0.615 0.232 -0.001 0.002 -0.005 0.361 0.045 -0.015 0.012 -0.000 0.022 0.049 -0.039 -0.049 -0.014 0.024 0.026 -0.388 0.409 0.542 0.175 0.151 0.090 -0.047 -0.027 0.004 0.110 -0.374 0.175 -0.004 0.008 0.004 0.857 0.138 -0.018 -0.014 -0.001 -0.039 0.027 -0.011 0.001 0.030 -0.091 0.004 0.171 -0.100 -0.162 0.006 0.127 -0.045 -0.059 -0.017 0.010 -0.075 0.357 -0.115 0.061 0.038 -0.012 -0.262 -0.271 0.192 -0.155 -0.202 0.026 -0.234 0.029 -0.121 0.051 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0.055 -0.180 0.347 0.042 -0.056 0.006 -0.001 0.013 0.004 0.060 0.051 0.091 0.019 -0.013 -0.026 -0.121 0.264 -0.130 -0.020 0.022 -0.050 -0.432 -0.339 -0.646 0.001 0.003 0.007 0.043 -0.330 0.613 0.033 -0.066 0.021 -0.007 0.003 0.012 -0.041 -0.030 -0.061 0.001 0.035 0.023 -0.200 0.365 -0.171 -0.003 0.048 -0.109 0.279 0.178 0.416 -0.004 0.006 -0.004 -0.119 0.243 -0.529 0.053 -0.078 0.052 -0.004 -0.003 0.004 0.001 -0.002 -0.005 -0.022 -0.028 0.004 -0.404 0.608 -0.302 0.023 -0.044 0.045 0.036 0.041 0.049 -0.049 0.014 -0.014 -0.013 -0.001 0.193 0.225 -0.203 -0.090 0.008 -0.063 0.046 0.250 0.091 0.026 -0.030 -0.105 0.050 0.385 -0.481 0.038 0.025 0.033 0.137 0.436 0.284 0.310 0.008 0.047 0.017 -0.114 0.034 -0.368 0.158 -0.143 -0.078 -0.001 -0.158 0.102 -0.219 -0.108 -0.029 -0.162 -0.317 0.139 0.320 -0.458 0.056 -0.011 -0.063 -0.160 -0.359 -0.165 -0.231 0.017 0.013 -0.049 0.044 -0.086 0.631 -0.056 0.048 0.043 -0.011 -0.205 0.174 -0.110 -0.046 -0.003 -0.205 -0.446 0.190 -0.227 0.165 -0.070 0.017 0.090 0.292 -0.147 -0.124 -0.063 -0.005 0.010 -0.004 -0.054 -0.048 -0.367 -0.167 0.159 0.059 -0.032 -0.310 0.219 0.272 0.115 0.052 -0.124 -0.424 0.245 -0.200 0.178 0.050 -0.018 -0.073 -0.287 0.328 0.172 0.118 -0.000 -0.000 0.000 -0.127 0.829 0.443 0.006 -0.002 -0.012 -0.006 0.004 -0.007 -0.008 -0.000 0.006 0.088 -0.063 0.113 -0.103 0.027 0.189 0.008 -0.052 -0.028 0.130 0.007 -0.091 -0.000 -0.000 0.000 -0.011 0.076 0.041 -0.026 0.007 0.047 -0.008 0.006 -0.010 -0.022 -0.001 0.016 0.129 -0.092 0.164 0.414 -0.109 -0.750 0.001 -0.005 -0.003 0.357 0.018 -0.248 -0.000 -0.000 -0.000 -0.004 0.033 0.017 -0.005 0.001 0.009 -0.025 0.018 -0.032 0.036 0.002 -0.025 0.395 -0.281 0.504 0.078 -0.019 -0.139 0.000 -0.002 -0.001 -0.568 -0.029 0.395 0.000 -0.000 0.000 -0.040 0.259 0.138 -0.013 0.004 0.023 0.023 -0.018 0.030 0.029 0.002 -0.019 -0.370 0.265 -0.473 0.201 -0.053 -0.365 0.002 -0.016 -0.010 -0.450 -0.023 0.313 -229.377842 -174.166455 -151.514403 16.726010 150.789361 165.206668 178.838347 188.362836 204.198497 442.921484 486.588484 501.449069 547.172057 714.710847 726.392088 732.151261 770.146566 3636.745142 3642.100409 3645.051649 3655.325767 3247.615653 4700.533422 3148.959692 0.000000 229.542684 758.438298 335.287877 75.370197 283.448757 2940.815542 1638.443940 3159.215033 2816.805000 890.506844 623.860142 839.418948 51.873581 653.803513 709.062528 481.835930 270.996985 -186.721428 -205.205845 -119.591163 0.000000 8.675854 31.406960 15.029917 3.558549 14.507921 326.492043 199.834967 397.085553 386.330293 159.531227 113.589036 154.048564 10.013772 595.988922 647.313284 440.231322 248.295368 -229.378 -174.166 -151.514 111.841 239.799 258.652 -0.144 -0.403 0.070 -0.410 0.213 0.153 -0.006 0.034 0.302 184.522 203.745 116.215 0.00182509 0.00612675 0.01041520 3.855562 2.815398 4.113766 1.000000 298.150000 584.1963 597.1207 602.3844 1 NOSYM 298.15 42.437 26.844 22.326 91.607 0.889 0.889 33.778 35.556 2.981 2.981 22.913 28.874 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9TaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:;;;;;;;;; 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -13.440 -13.357 -10.391 -10.329 -9.804 -9.600 -9.330 -9.213 -8.866 -8.576 -2.903 -2.711 -1.386 -1.367 -1.253 -1.019 0.147 0.390 0.402 2.170 A A A A A A A A A A A A A A A A A A A A 0.00000000005616 0.00004310333743 0.00005782453152 1 2 3 4 5 6 7 8 9 Ta H O O O H H O H 2.5593 0.3376 -0.7359 -0.7188 -0.7288 0.3368 0.3366 -0.7263 0.3397 2.0782 0.5731 1.8809 1.8804 1.8815 0.5750 0.5728 1.8820 0.5711 6.0144 0.0893 4.8260 4.8105 4.8187 0.0883 0.0906 4.8152 0.0892 2.3158 0.0000 0.0290 0.0279 0.0286 0.0000 0.0000 0.0291 0.0000 14.0323 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 Ta H O O O H H O H 2.484384 0.163796 -0.541625 -0.530979 -0.535345 0.169483 0.157639 -0.530418 0.163066 1.835800 0.459760 -0.668461 -0.672022 -0.673948 0.462728 0.458346 -0.659123 0.456920 2.289990 0.383995 -0.815778 -0.744544 -0.705866 0.426626 0.451245 -0.675486 0.389818 -4.16432642 9.90123066 35.52927098 -31.12166130 20.61802326 35.28598772 -38.3683 41.7259 -11.9821 -39.3645 -3.2210 -51.2099 Mar31-2021 23:02:35 Nodes: 1 Procs: 1 Mar31-2021 23:02:35 Nodes: 1 Procs: 1 0 Mar31-2021 23:02:36 Nodes: 1 Procs: 1 Mar31-2021 23:02:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 23:02:38 Nodes: 1 Procs: 1 Mar31-2021 23:02:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 23:02:39 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1 -1.87502673 -1.87829858 -1.87993451 -1.88098718 -1.88145597 -1.88159115 -1.88162601 -1.88166223 -1.88171907 -1.88180082 -1.88182562 -1.88187531 -1.88192986 GEOMETRY CONVERGED