ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 11:53:23 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 473.89159999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nTaTaO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3173,5.9911,2.5236;-.8656,3.3675,5.081;.4409,2.0924,4.8041;-.1694,4.7738,1.147;-.3196,5.0825,4.2741;-1.8792,6.9552,2.3194;-1.0853,3.6275,6.8971;1.1226,7.148,2.4691;-2.4557,2.7763,4.3579;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.4,9.4 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 11:53:21 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 11:53:22 1 1 Oxygen TZP 1s 1 1 -3.28871300 0.00024643 0.00100000 T 0.00011388 0.00066667 T 0.00024643 0.00011388 0.01063072 0.01000000 F 0.00447730 0.00666667 T Cartesian 473.89159999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nTaTaO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3161,5.9909,2.5231;-.8667,3.3675,5.0814;.4346,2.0884,4.7985;-.1587,4.7751,1.1461;-.3189,5.082,4.2737;-1.8817,6.9481,2.3139;-1.0776,3.6265,6.8987;1.1184,7.1546,2.4727;-2.4617,2.7813,4.365;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.4,9.4 2 2 -3.28872136 0.00022715 0.00100000 T 0.00008639 0.00066667 T 0.00022715 0.00008639 0.07162240 0.01000000 F 0.03034857 0.00666667 F Cartesian 473.89159999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nTaTaO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3086,5.9894,2.52;-.8738,3.3685,5.0847;.3921,2.0653,4.7556;-.0871,4.7815,1.1447;-.3162,5.079,4.2716;-1.8976,6.8983,2.2764;-1.0261,3.6187,6.9087;1.0898,7.1967,2.4979;-2.501,2.817,4.4137;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.4,9.4 3 3 -3.28873294 0.00052657 0.00100000 T 0.00022445 0.00066667 T 0.00052657 0.00022445 0.02481519 0.01000000 F 0.01059970 0.00666667 F Cartesian 473.89159999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nTaTaO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3112,5.9898,2.5211;-.8713,3.3682,5.0834;.4069,2.073,4.7708;-.1119,4.7784,1.1455;-.3167,5.0796,4.2719;-1.8926,6.9152,2.2906;-1.0439,3.6222,6.9052;1.0997,7.1825,2.4893;-2.4873,2.8054,4.3954;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.4,9.4 4 4 CONVERGED -3.28872224 0.00023261 0.00100000 T 0.00009489 0.00066667 T 0.00023261 0.00009489 0.00500893 0.01000000 T 0.00211557 0.00666667 T NOSYM -4 Ta Ta O O O O O O O 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 217.13 71.20 305.09 0.494268 18.889 22.547 33.311 146.169 148.337 149.498 246.792 251.725 256.498 272.934 273.957 274.685 275.840 382.484 682.378 717.491 718.324 722.209 722.963 819.586 836.469 Ta Ta O O O O O O O 0.021 -0.007 -0.007 -0.016 0.005 0.006 -0.260 -0.175 -0.245 0.416 0.063 -0.012 0.103 -0.051 -0.029 -0.175 -0.373 -0.121 0.314 -0.032 0.042 -0.255 0.324 0.134 -0.209 0.272 0.241 -0.004 0.015 -0.011 -0.021 -0.006 0.013 0.123 0.223 -0.341 0.103 -0.120 0.126 -0.467 0.163 0.063 0.148 0.186 -0.379 0.295 -0.189 0.068 0.146 -0.158 0.156 -0.067 -0.211 0.285 -0.019 -0.092 0.107 0.026 0.108 -0.088 0.012 0.148 -0.305 -0.055 -0.392 0.365 0.092 0.280 0.307 -0.056 -0.185 -0.011 -0.068 -0.284 -0.042 -0.049 -0.065 -0.219 0.048 0.312 -0.306 -0.050 -0.041 -0.066 0.049 0.024 0.100 -0.056 -0.026 -0.130 0.074 0.269 -0.329 -0.019 -0.001 0.009 0.080 0.165 -0.121 -0.206 -0.485 0.165 0.016 -0.133 0.339 0.113 0.408 -0.324 0.032 0.136 -0.048 -0.001 -0.086 0.093 -0.139 -0.210 0.073 -0.051 -0.177 0.244 0.012 0.016 0.016 -0.002 0.010 -0.295 -0.175 -0.446 0.128 -0.031 0.208 -0.647 0.031 0.031 -0.037 0.089 -0.032 -0.034 -0.085 0.036 0.046 0.197 0.415 -0.265 -0.113 0.189 -0.268 0.008 0.005 0.007 -0.069 -0.218 0.454 0.005 -0.345 0.117 -0.098 0.195 -0.226 0.019 -0.290 0.050 0.009 -0.037 0.076 -0.021 -0.085 0.035 0.247 0.211 -0.202 -0.041 0.300 -0.208 -0.128 -0.066 0.107 0.149 0.074 -0.304 0.097 0.437 -0.016 -0.134 0.108 -0.389 -0.061 0.326 -0.243 0.057 -0.028 -0.019 0.063 -0.011 -0.021 -0.115 -0.260 0.090 -0.196 0.011 -0.119 -0.695 0.332 0.164 0.028 -0.086 0.232 -0.218 0.065 -0.074 -0.132 0.221 0.019 -0.034 0.158 0.132 -0.017 -0.073 0.074 0.007 0.070 -0.064 -0.177 -0.175 0.275 0.030 0.346 -0.292 0.198 0.174 0.232 0.215 0.203 -0.318 0.034 -0.250 -0.043 -0.182 0.069 -0.220 0.001 -0.327 0.256 -0.008 0.030 0.039 0.042 0.022 0.024 -0.227 -0.145 -0.435 0.020 0.246 -0.108 -0.011 0.020 0.019 -0.221 -0.348 -0.135 -0.369 0.199 -0.021 0.301 -0.324 -0.137 0.128 -0.229 0.108 0.018 0.034 0.020 -0.001 -0.019 -0.048 0.319 0.176 0.355 -0.271 0.143 -0.087 0.032 -0.010 -0.000 -0.189 -0.387 -0.235 -0.042 -0.236 -0.056 0.224 -0.171 0.073 -0.273 0.314 0.273 0.052 0.010 0.010 -0.026 0.024 0.022 -0.200 -0.108 0.005 -0.588 -0.030 -0.041 -0.000 -0.004 -0.004 -0.022 -0.253 -0.319 0.338 0.040 0.075 -0.024 0.158 0.274 0.205 -0.194 -0.356 -0.022 0.018 0.007 -0.031 0.010 -0.005 -0.086 -0.097 0.312 0.327 0.171 -0.059 -0.278 0.120 0.061 -0.167 -0.148 0.195 0.480 -0.071 0.054 0.228 -0.289 -0.248 0.097 -0.005 -0.340 -0.006 0.037 -0.095 -0.033 -0.092 0.030 0.052 0.015 -0.038 0.010 -0.018 -0.060 0.388 0.561 0.658 -0.047 -0.013 0.058 0.045 0.172 -0.035 0.038 -0.061 0.161 -0.049 -0.030 -0.008 0.001 -0.031 0.055 -0.015 -0.056 0.026 -0.143 0.170 0.026 0.021 -0.109 -0.170 0.129 0.613 -0.599 -0.176 0.113 -0.044 0.018 -0.015 -0.175 0.136 0.120 -0.013 0.169 0.083 0.056 -0.088 -0.025 -0.013 -0.013 0.027 0.050 0.186 -0.198 -0.063 0.022 0.082 0.091 0.026 0.008 -0.017 0.438 -0.229 0.069 0.044 -0.063 -0.432 0.513 0.418 -0.012 -0.094 -0.047 -0.060 -0.058 -0.008 -0.006 0.024 -0.046 -0.076 -0.322 0.342 0.105 0.020 0.022 0.021 0.010 0.014 0.028 0.320 -0.173 0.050 -0.071 0.097 0.654 0.304 0.243 -0.008 0.121 0.064 0.085 0.017 -0.044 -0.025 0.090 -0.012 0.030 -0.376 0.358 0.071 -0.047 0.251 0.285 -0.027 -0.008 0.018 -0.224 0.144 -0.024 -0.019 -0.015 -0.164 0.085 0.095 0.007 -0.593 -0.196 -0.245 0.024 -0.081 -0.044 -0.048 0.004 -0.024 0.183 -0.172 -0.029 -0.079 0.455 0.509 0.008 0.019 0.023 -0.373 0.246 -0.041 0.005 0.016 0.145 0.190 0.201 0.010 0.342 0.115 0.147 -0.000 -0.016 0.032 0.010 0.031 -0.015 0.275 -0.291 -0.064 0.046 -0.268 -0.320 0.011 0.015 0.021 -0.344 0.206 -0.059 -0.040 0.047 0.394 0.304 0.260 -0.015 -0.364 -0.135 -0.149 -0.001 0.002 -0.009 0.003 0.008 -0.002 0.245 -0.251 -0.060 -0.039 0.242 0.273 0.076 0.353 -0.345 0.299 -0.175 0.046 -0.033 0.041 0.337 -0.258 -0.220 0.011 -0.321 -0.111 -0.138 18.888928 22.546868 33.310758 146.169335 148.337407 149.497755 246.791607 251.725382 256.498278 272.933549 273.957425 274.685151 275.839869 382.483879 682.378011 717.491181 718.323853 722.208531 722.962944 819.585740 836.469112 0.000000 2120.956181 931.025544 151.286131 546.578648 22.245503 2457.680790 946.233171 54.135014 487.558416 74.083700 153.749944 249.578989 449.310557 8205.169908 3276.506284 3006.520164 4061.214254 3064.578592 92.649214 11.724348 0.000000 11.986599 7.773636 5.542854 20.322700 0.833595 152.031623 59.703975 3.480493 33.355054 5.087259 10.585911 17.256119 43.076244 1403.429730 589.258211 541.330477 735.184913 555.347564 19.033305 2.458197 1.000000 298.150000 1021.3627 7050.6401 7063.9880 1 NOSYM 298.15 44.355 32.298 34.404 111.057 0.889 0.889 16.377 18.154 2.981 2.981 28.592 34.553 473.89159999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;1;2/rA:9nTaTaO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3112,5.9898,2.5211;-.8713,3.3682,5.0834;.4069,2.073,4.7708;-.1119,4.7784,1.1455;-.3167,5.0796,4.2719;-1.8926,6.9152,2.2906;-1.0439,3.6222,6.9052;1.0997,7.1825,2.4893;-2.4873,2.8054,4.3954;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.4,9.4 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 -5.693 -5.431 -5.421 -5.357 -4.851 -4.820 -4.819 -4.786 -4.533 -4.518 -0.410 0.449 0.944 1.068 1.310 1.877 2.108 2.287 2.336 2.447 A A A A A A A A A A A A A A A A A A A A 0.00000000009998 0.00004627844710 0.00006649911346 1 2 3 4 5 6 7 8 9 Ta Ta O O O O O O O 1.8200 1.8207 -1.0899 -1.0880 -1.1186 -1.0893 -1.0828 -1.0832 -1.0889 2.1438 2.1438 1.9283 1.9291 1.9210 1.9283 1.9289 1.9288 1.9290 6.2511 6.2507 5.1398 5.1369 5.1736 5.1393 5.1322 5.1327 5.1380 2.7560 2.7556 0.0218 0.0220 0.0240 0.0218 0.0217 0.0217 0.0219 14.0292 14.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 Ta Ta O O O O O O O 2.128391 2.128670 -1.187242 -1.182422 -1.140865 -1.187625 -1.187508 -1.187842 -1.183558 1.790265 1.790457 -1.112913 -1.101382 -0.902523 -1.115000 -1.123086 -1.122534 -1.103284 2.945552 1.217102 -0.968604 -1.394246 -1.061314 -1.401070 -0.968397 -1.409125 -0.959899 12.63998019 -88.07406616 -70.91717478 113.78073610 271.87973748 54.61310081 63.06134562 -216.47499115 -312.65824742 -55.40474633 -47.3610 78.2484 -3.7112 -87.0163 -29.6505 -89.4907 Mar31-2021 11:53:20 Nodes: 1 Procs: 1 Mar31-2021 11:53:21 Nodes: 1 Procs: 1 0 Mar31-2021 11:53:22 Nodes: 1 Procs: 1 Mar31-2021 11:53:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 11:53:23 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -3.28871300 -3.28872136 -3.28873294 -3.28872224 GEOMETRY CONVERGED