ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:57:53 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2095,1.2488,2.7656;1.2738,-.3342,2.5638;-.6582,1.5993,1.3062;1.2749,2.7501,3.3028;-.9156,.9421,4.0541;1.5783,3.3091,2.5541;1.5555,-.5075,1.6386;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 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.W ADF 2019 Sep07-2020 16:57:51 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep07-2020 16:57:50 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep07-2020 16:57:49 1 1 Hydrogen TZP 1 1 -1.77653699 0.01803113 0.00100000 F 0.00831931 0.00066667 F 0.01803113 0.00831931 0.00935337 0.01000000 T 0.00505777 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2189,1.2485,2.7661;1.2673,-.3287,2.5621;-.6514,1.5973,1.3128;1.2691,2.7453,3.299;-.9088,.9444,4.0471;1.5727,3.313,2.5579;1.5505,-.5119,1.6403;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 2 2 -1.77699224 0.01185063 0.00100000 F 0.00431609 0.00066667 F 0.01185063 0.00431609 0.01101545 0.01000000 F 0.00474599 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2248,1.2483,2.7662;1.2604,-.3247,2.5579;-.6493,1.5971,1.3133;1.2642,2.7422,3.2932;-.905,.9447,4.0478;1.5717,3.323,2.5646;1.5513,-.5229,1.6421;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 3 3 -1.77718512 0.00189143 0.00100000 F 0.00097827 0.00066667 F 0.00189143 0.00097827 0.00988462 0.01000000 T 0.00400725 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2231,1.2486,2.7644;1.2567,-.3238,2.5543;-.653,1.5978,1.3123;1.2619,2.7421,3.2892;-.9029,.9443,4.0503;1.5757,3.3316,2.5706;1.5568,-.5328,1.644;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 4 -1.77727116 0.00154949 0.00100000 F 0.00057508 0.00066667 T 0.00154949 0.00057508 0.00817076 0.01000000 T 0.00379718 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2207,1.2493,2.7614;1.2544,-.3238,2.5517;-.6602,1.5987,1.3121;1.2612,2.7422,3.2863;-.9013,.944,4.051;1.5803,3.3383,2.5761;1.5631,-.5409,1.6467;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 5 5 CONVERGED -1.77731672 0.00032303 0.00100000 T 0.00012059 0.00066667 T 0.00032303 0.00012059 0.00117747 0.01000000 T 0.00038479 0.00666667 T NOSYM 0 W O O O O H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 210.05 46.44 268.41 0.829970 123.030 130.875 179.922 210.111 227.226 263.939 308.745 648.959 667.639 738.830 740.213 912.893 966.835 3632.277 3636.833 W O O O O H H 0.004 -0.005 0.009 -0.024 -0.008 -0.079 0.027 -0.015 -0.016 -0.097 0.073 0.001 0.000 0.035 0.008 0.781 -0.570 -0.150 0.048 0.099 -0.081 0.003 0.002 0.007 -0.097 -0.067 -0.006 0.019 0.029 -0.002 -0.003 0.028 -0.068 0.003 -0.050 -0.011 -0.148 0.090 -0.082 0.786 0.549 0.144 -0.041 0.000 0.002 0.207 0.169 0.035 0.008 0.007 -0.035 0.212 -0.168 -0.049 -0.020 -0.011 0.023 0.496 -0.388 -0.109 0.520 0.403 0.084 -0.004 -0.013 0.057 0.050 0.060 -0.248 0.189 0.003 -0.033 0.058 0.055 -0.250 -0.193 0.013 -0.078 -0.486 0.216 -0.359 -0.454 -0.005 -0.404 0.001 0.086 0.019 -0.234 -0.023 -0.149 -0.006 -0.613 -0.146 0.222 -0.084 0.133 0.004 -0.286 -0.067 0.312 0.058 0.296 -0.291 0.187 -0.221 0.001 0.018 0.004 -0.043 -0.019 0.175 -0.004 0.132 0.035 0.045 0.061 -0.160 -0.003 -0.331 -0.082 0.367 -0.335 -0.353 -0.407 -0.486 0.167 0.063 -0.002 0.007 0.075 -0.024 -0.014 -0.492 -0.084 0.348 0.075 0.024 0.004 -0.422 0.108 -0.420 0.322 -0.079 0.030 0.354 0.084 0.057 0.001 0.056 0.014 0.220 -0.346 0.005 0.000 0.004 0.001 -0.228 -0.313 -0.167 -0.001 -0.021 -0.004 0.283 0.170 0.489 -0.264 0.342 -0.341 0.036 -0.003 0.006 -0.202 0.308 -0.011 -0.007 0.001 -0.001 -0.195 -0.258 -0.147 -0.045 -0.007 0.032 0.242 0.249 0.503 0.235 -0.437 0.338 0.011 0.007 0.001 -0.026 0.028 0.022 -0.020 -0.007 -0.010 -0.052 -0.091 0.037 0.011 0.006 -0.021 -0.492 -0.565 -0.581 -0.153 0.239 -0.076 -0.005 0.013 0.003 0.041 -0.055 -0.073 0.010 -0.017 0.000 -0.005 -0.021 0.017 -0.005 -0.000 0.011 -0.163 -0.183 -0.198 0.487 -0.762 0.267 -0.015 -0.022 0.092 0.004 0.023 -0.032 -0.278 0.118 -0.490 0.004 -0.005 -0.039 0.434 0.122 -0.517 0.047 0.232 0.191 0.048 -0.294 0.067 0.065 -0.003 0.013 0.043 -0.073 -0.005 -0.400 0.150 -0.621 0.043 0.067 0.029 -0.424 -0.108 0.456 -0.037 0.018 -0.071 -0.034 0.015 -0.070 -0.000 -0.000 -0.000 0.013 -0.010 -0.038 0.000 0.000 0.000 -0.015 -0.029 0.033 0.000 0.000 -0.000 0.245 0.458 -0.526 -0.215 0.159 0.615 0.000 0.000 -0.000 0.015 -0.011 -0.042 -0.000 0.000 -0.001 0.014 0.026 -0.030 -0.000 -0.000 0.001 -0.222 -0.415 0.478 -0.237 0.175 0.678 123.029754 130.874870 179.921662 210.110554 227.225893 263.939117 308.745108 648.959261 667.638836 738.830331 740.213135 912.892969 966.835213 3632.276822 3636.832549 5384.313650 4551.108009 135.505910 773.332782 889.667661 305.329203 303.373552 2741.024181 1697.923543 102.926349 123.556966 1829.865220 419.772439 351.216543 376.538675 166.042238 149.297136 6.111105 40.727932 50.671492 20.199944 23.477717 445.870122 284.143543 19.061161 22.924617 418.713569 101.728924 319.765771 343.250332 1.000000 298.150000 485.4976 545.5697 564.9348 1 NOSYM 298.15 42.449 26.506 16.747 85.702 0.889 0.889 21.934 23.711 2.981 2.981 16.971 22.933 247.83760000000004 AuxInfo=1/1/N:2;4;3;5;1/rA:7nWOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2207,1.2493,2.7614;1.2544,-.3238,2.5517;-.6602,1.5987,1.3121;1.2612,2.7422,3.2863;-.9013,.944,4.051;1.5803,3.3383,2.5761;1.5631,-.5409,1.6467;/R:/0/N:2,4,3,5,1/E:(1,2)(3,4)/CRV:3.1,4.1 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 -10.392 -10.339 -10.170 -9.800 -9.172 -8.994 -8.412 -8.279 -7.876 -7.443 -2.602 -2.426 -1.153 -1.075 -0.557 -0.318 0.460 1.133 3.621 4.159 A A A A A A A A A A A A A A A A A A A A 0.00000000006190 0.00003455701817 0.00005354758713 1 2 3 4 5 6 7 W O O O O H H 2.4061 -0.7725 -0.7799 -0.7724 -0.7804 0.3495 0.3496 2.1093 1.8878 1.9704 1.8878 1.9701 0.5580 0.5579 6.1245 4.8519 4.7716 4.8518 4.7738 0.0925 0.0925 3.3349 0.0328 0.0379 0.0328 0.0366 0.0000 0.0000 14.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 W O O O O H H 2.441753 -0.550069 -0.803558 -0.550023 -0.812458 0.137145 0.137210 1.928895 -0.714420 -0.689970 -0.714258 -0.668097 0.428855 0.428994 0.641021 -0.398986 -0.298756 -0.344337 -0.330080 0.347835 0.383302 4.97059383 0.71237908 -3.09545711 5.89882545 6.35789553 8.28301852 9.77955342 12.27393282 0.41157331 -18.63182835 -35.9684 42.4741 -15.4368 -38.5987 -0.8334 -48.3632 Sep07-2020 16:57:49 Nodes: 1 Procs: 1 Sep07-2020 16:57:49 Nodes: 1 Procs: 1 0 Sep07-2020 16:57:49 Nodes: 1 Procs: 1 Sep07-2020 16:57:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 16:57:50 Nodes: 1 Procs: 1 Sep07-2020 16:57:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep07-2020 16:57:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.77653699 -1.77699224 -1.77718512 -1.77727116 -1.77731672 GEOMETRY CONVERGED