ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:22:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:22:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.21 0.03 1.29 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 0 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:22:13 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 0 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 23:22:13 Nodes: 1 Procs: 1 Mar31-2021 23:22:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 23:22:14 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1671,1.4112,3.1279;1.6531,.4489,.8826;4.4331,2.2696,3.9902;.8377,2.4057,4.2109;4.0662,1.6355,3.3398;1.0108,-.0854,4.9375;.5866,3.2446,3.775;1.7665,.0546,1.7716;1.8848,2.82,1.791;1.8757,.0662,4.5091;2.7275,2.6415,1.3671;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 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 23:22:11 1 1 Tantalum TZP 4d t21.H ADF 2019 Mar31-2021 23:22:10 1 1 Hydrogen TZP t21.O ADF 2019 Mar31-2021 23:22:13 1 1 Oxygen TZP 1s 1 1 -2.45025880 0.04329424 0.00100000 F 0.01618740 0.00066667 F 0.04329424 0.01618740 0.04774566 0.01000000 F 0.01613538 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1658,1.4032,3.1422;1.6431,.4479,.8922;4.4336,2.2609,3.9779;.8377,2.4212,4.1799;4.0569,1.6205,3.3409;1.0223,-.1097,4.9504;.5951,3.2558,3.7272;1.7783,.0595,1.7804;1.8681,2.8279,1.8232;1.8805,.051,4.5149;2.7277,2.6741,1.3734;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 2 2 -2.45271063 0.02920451 0.00100000 F 0.00958927 0.00066667 F 0.02920451 0.00958927 0.06847402 0.01000000 F 0.02163661 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1651,1.3901,3.1598;1.622,.4404,.9009;4.4453,2.2506,3.9514;.8369,2.4238,4.1435;4.0471,1.5941,3.3454;1.0245,-.1293,4.9801;.5984,3.2498,3.6752;1.8063,.0673,1.786;1.8656,2.8406,1.8566;1.8737,.0423,4.5321;2.7241,2.7426,1.3717;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 3 3 -2.45507557 0.02376557 0.00100000 F 0.00826449 0.00066667 F 0.02376557 0.00826449 0.09249058 0.01000000 F 0.02588590 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1636,1.3742,3.1744;1.5939,.4212,.9055;4.4708,2.2384,3.9163;.8266,2.4132,4.1143;4.042,1.5611,3.3564;1.0197,-.1387,5.0209;.5865,3.2335,3.6384;1.8451,.0741,1.7838;1.8837,2.8585,1.8828;1.8569,.0418,4.5555;2.7204,2.8351,1.3544;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 4 4 -2.45726235 0.02453535 0.00100000 F 0.00742618 0.00066667 F 0.02453535 0.00742618 0.02332700 0.01000000 F 0.00795215 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1628,1.3701,3.1745;1.5817,.4139,.9039;4.4792,2.2363,3.9121;.8169,2.4069,4.113;4.0435,1.5529,3.3653;1.0204,-.1364,5.0334;.5778,3.2289,3.6393;1.854,.0739,1.7786;1.8993,2.8645,1.8848;1.8531,.0431,4.5596;2.7202,2.8584,1.3383;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 5 5 -2.45807659 0.01807583 0.00100000 F 0.00539090 0.00066667 F 0.01807583 0.00539090 0.08148712 0.01000000 F 0.02726440 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1604,1.3559,3.1738;1.5451,.3922,.9008;4.5019,2.2221,3.9022;.7826,2.3869,4.1001;4.0463,1.5198,3.3979;1.0321,-.1252,5.0792;.5557,3.2133,3.6278;1.8804,.074,1.7614;1.9524,2.8875,1.9033;1.8461,.046,4.5712;2.7061,2.9399,1.285;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 6 6 -2.45947581 0.00825660 0.00100000 F 0.00258564 0.00066667 F 0.00825660 0.00258564 0.01812294 0.01000000 F 0.00787129 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1608,1.3529,3.1716;1.5356,.3923,.9006;4.5022,2.2167,3.9056;.7738,2.3799,4.0944;4.0466,1.509,3.409;1.0403,-.1173,5.0919;.5542,3.2063,3.6186;1.8827,.0741,1.7567;1.967,2.8938,1.9136;1.8485,.0467,4.5723;2.6972,2.958,1.2684;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 7 7 -2.45964526 0.00720746 0.00100000 F 0.00225473 0.00066667 F 0.00720746 0.00225473 0.01943666 0.01000000 F 0.00973337 0.00666667 F Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1629,1.3508,3.1679;1.5273,.4004,.9007;4.4972,2.2107,3.9137;.7651,2.3703,4.0868;4.048,1.4953,3.4223;1.0525,-.1037,5.1047;.5553,3.1955,3.6036;1.8797,.0742,1.752;1.9836,2.9004,1.9294;1.855,.0471,4.5726;2.6825,2.9714,1.2489;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 8 8 -2.45974681 0.00446427 0.00100000 F 0.00111437 0.00066667 F 0.00446427 0.00111437 0.01333775 0.01000000 F 0.00482675 0.00666667 T Cartesian 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1654,1.3515,3.167;1.532,.4137,.9002;4.4907,2.2117,3.9172;.7655,2.3664,4.0853;4.0511,1.4917,3.4237;1.0547,-.0958,5.1044;.5564,3.1896,3.598;1.8711,.0752,1.7523;1.9869,2.9003,1.9368;1.8597,.0461,4.5737;2.6755,2.962,1.2441;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 9 9 CONVERGED -2.45975319 0.00086611 0.00100000 T 0.00044231 0.00066667 T 0.00086611 0.00044231 0.00477757 0.01000000 T 0.00210511 0.00666667 T NOSYM 0 Ta H H O O H H O O O H 180.94799600 1.00782500 1.00782500 15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 716.3603 792.6271 887.0738 1 NOSYM 298.15 42.634 27.712 24.254 94.600 0.889 0.889 42.809 44.586 2.981 2.981 27.392 33.354 262.15 77.10 359.16 1.675267 -57.918 -26.423 77.362 144.326 175.655 190.758 213.227 256.301 277.981 311.552 347.929 438.766 465.036 538.370 547.420 587.973 605.005 643.072 664.571 690.874 695.945 801.171 3640.376 3651.866 3672.151 3676.153 3710.040 Ta H H O O H H O O O H -0.003 -0.002 -0.006 -0.326 -0.132 0.085 -0.101 -0.263 0.511 0.172 0.114 0.131 -0.020 -0.005 0.059 -0.166 0.035 -0.118 0.082 0.045 0.053 0.192 0.020 -0.061 -0.165 -0.053 -0.058 -0.093 -0.012 -0.021 -0.406 -0.249 -0.316 0.002 -0.003 -0.014 -0.235 -0.112 0.069 0.000 -0.477 0.553 -0.063 -0.071 -0.016 0.014 -0.059 -0.070 0.051 0.455 0.277 -0.062 -0.074 -0.022 0.054 0.001 -0.001 -0.014 0.073 0.082 -0.004 0.094 0.095 0.055 0.140 0.156 -0.011 -0.018 -0.002 -0.375 -0.129 0.081 0.045 0.433 -0.694 0.018 0.039 -0.017 -0.008 -0.002 -0.011 0.097 0.178 0.247 0.065 0.054 -0.013 0.116 0.030 -0.052 0.035 0.064 0.083 -0.014 0.040 0.044 -0.093 -0.093 -0.060 -0.007 0.007 0.004 -0.656 -0.002 0.189 0.017 -0.131 0.120 -0.036 -0.009 -0.070 -0.010 -0.080 0.071 -0.010 -0.400 -0.307 -0.144 -0.086 -0.155 -0.019 0.068 -0.036 0.045 -0.002 -0.035 0.160 -0.006 0.055 -0.163 -0.213 -0.260 0.016 0.030 0.039 0.185 0.066 0.009 0.383 -0.200 -0.522 -0.139 -0.041 -0.077 0.063 -0.212 -0.214 -0.268 -0.139 -0.319 -0.171 -0.069 -0.109 0.132 0.036 0.017 -0.118 -0.052 -0.044 -0.109 -0.039 -0.053 -0.221 -0.115 -0.152 -0.059 0.016 0.005 0.545 -0.138 -0.130 -0.019 -0.274 0.151 0.044 0.077 0.077 -0.041 -0.078 -0.115 0.364 -0.264 0.192 0.021 0.110 0.143 0.220 -0.074 0.024 0.181 0.001 -0.044 0.188 -0.077 -0.022 0.335 0.041 0.115 -0.004 -0.037 0.050 -0.162 0.456 -0.012 -0.112 -0.150 0.431 0.000 0.101 -0.140 0.020 0.210 -0.215 0.180 -0.021 0.335 0.138 0.076 -0.244 -0.010 0.212 -0.169 0.048 -0.088 -0.096 -0.034 -0.027 0.011 0.265 -0.110 0.119 -0.003 -0.012 -0.004 0.772 0.359 -0.314 0.034 0.018 -0.114 0.011 0.019 0.016 -0.010 -0.083 0.074 0.038 0.127 0.061 -0.130 -0.084 -0.096 -0.011 0.094 -0.108 -0.062 -0.023 -0.005 0.074 0.102 0.106 -0.168 -0.026 -0.111 -0.001 -0.018 -0.003 0.183 -0.050 -0.057 -0.056 -0.020 0.079 0.025 0.074 -0.034 -0.011 0.057 -0.076 -0.413 -0.452 -0.688 0.105 0.043 -0.122 0.018 -0.044 0.012 -0.011 0.081 0.098 0.003 0.058 0.073 -0.020 0.145 0.094 0.005 -0.007 0.007 0.146 -0.079 -0.024 0.007 -0.120 0.158 0.001 0.169 -0.192 0.019 -0.058 0.058 0.476 -0.112 0.481 0.236 0.127 -0.363 -0.027 -0.048 0.058 -0.152 0.090 0.098 0.069 -0.073 -0.119 -0.283 0.184 -0.025 0.002 0.001 -0.001 -0.215 0.086 0.090 0.064 0.017 -0.129 -0.012 0.009 -0.006 -0.021 -0.049 0.043 0.002 -0.133 -0.060 0.375 0.238 0.215 0.026 0.006 -0.036 -0.086 -0.045 -0.052 0.025 0.030 0.019 0.433 0.433 0.506 -0.001 0.001 0.001 -0.079 0.003 0.042 0.055 0.025 -0.111 0.066 0.041 -0.003 -0.029 -0.004 0.006 -0.156 0.348 -0.119 -0.528 -0.365 -0.434 0.004 0.002 0.009 -0.024 0.015 -0.025 0.019 -0.085 0.022 0.248 0.259 0.267 -0.002 0.004 0.002 0.113 -0.024 -0.049 0.016 -0.020 -0.010 0.013 -0.022 -0.073 -0.042 0.010 -0.002 -0.295 0.631 -0.231 0.443 0.293 0.277 -0.005 0.020 0.014 -0.002 0.038 -0.026 0.052 -0.138 0.073 -0.128 -0.074 -0.161 -0.008 -0.040 0.053 0.079 0.099 0.039 0.397 -0.211 -0.128 0.171 -0.205 -0.040 -0.094 0.004 0.014 0.128 -0.079 -0.032 0.118 -0.179 0.017 0.005 -0.040 0.016 -0.034 0.507 -0.403 -0.010 0.208 -0.159 0.105 0.094 -0.309 0.011 0.007 0.002 -0.040 0.088 -0.007 0.827 -0.454 -0.155 -0.004 0.011 0.002 -0.168 0.064 0.012 0.053 -0.043 0.078 -0.000 0.003 -0.013 -0.018 -0.088 -0.084 0.020 -0.037 0.052 -0.006 -0.000 0.003 -0.072 -0.083 -0.042 0.028 -0.042 -0.002 -0.098 0.162 0.148 -0.080 -0.009 0.009 -0.330 0.250 0.208 -0.099 0.006 0.001 -0.139 0.639 -0.377 -0.112 0.197 0.019 0.006 0.039 0.062 0.020 0.064 -0.067 0.107 0.068 -0.169 0.044 -0.145 -0.067 -0.011 0.015 0.027 -0.149 0.549 0.160 -0.387 0.188 0.094 0.028 -0.017 -0.032 0.073 -0.029 -0.017 -0.118 0.476 -0.256 0.022 -0.016 -0.028 -0.011 -0.231 -0.188 0.022 -0.038 0.046 0.058 0.069 -0.108 -0.117 0.089 -0.076 0.009 -0.000 -0.004 -0.036 0.346 0.173 -0.196 0.059 0.001 -0.024 0.005 0.026 -0.063 -0.010 -0.022 0.052 -0.158 0.163 0.023 -0.016 -0.035 0.013 -0.015 0.017 0.043 0.004 -0.033 -0.039 -0.040 0.059 -0.348 0.707 -0.338 -0.026 -0.012 -0.000 -0.016 -0.061 0.046 0.534 -0.171 -0.045 0.044 -0.028 -0.012 0.109 0.049 0.031 -0.082 0.282 -0.237 0.167 -0.046 -0.100 0.024 0.090 0.084 0.048 -0.095 0.032 0.044 0.081 -0.101 -0.242 0.583 -0.172 -0.009 -0.004 -0.016 0.010 0.797 0.399 0.209 -0.055 -0.013 0.015 0.007 -0.009 0.059 0.018 0.018 -0.000 -0.049 0.031 -0.087 0.052 0.118 0.034 -0.008 0.086 -0.016 0.029 0.017 -0.008 -0.022 0.025 0.098 -0.311 0.089 -0.013 -0.003 -0.002 -0.049 -0.296 -0.226 0.660 -0.106 0.011 -0.129 0.101 0.089 0.325 0.062 0.062 -0.041 -0.145 0.139 -0.116 0.108 0.086 -0.036 -0.112 -0.155 -0.001 0.115 -0.109 -0.036 -0.123 0.140 -0.040 0.266 -0.136 0.003 -0.006 0.004 -0.014 -0.081 -0.031 -0.004 -0.017 0.021 0.026 0.030 -0.067 -0.008 0.003 -0.002 0.006 0.003 -0.019 -0.656 0.270 0.672 -0.004 0.008 -0.002 -0.005 -0.005 0.007 0.004 0.016 -0.016 -0.056 0.161 -0.026 0.000 -0.000 0.000 0.015 -0.014 0.038 -0.016 -0.025 -0.017 0.014 -0.051 0.029 0.001 0.002 0.001 0.008 0.002 -0.005 -0.218 0.818 -0.469 -0.001 0.001 -0.002 -0.010 -0.002 0.011 -0.000 0.000 0.000 0.165 0.018 -0.167 0.000 -0.000 -0.000 -0.022 0.023 -0.057 0.027 0.042 0.029 0.003 -0.012 0.007 -0.002 -0.003 -0.002 -0.009 -0.002 0.006 -0.055 0.204 -0.115 0.001 -0.002 0.004 0.042 0.005 -0.043 0.000 -0.000 -0.000 -0.672 -0.076 0.688 0.000 -0.000 0.000 -0.290 0.278 -0.735 -0.250 -0.396 -0.272 0.000 -0.001 0.000 0.016 0.025 0.017 0.001 0.000 -0.001 -0.002 0.010 -0.006 0.018 -0.017 0.046 -0.001 -0.000 0.001 -0.000 0.000 0.000 0.019 0.003 -0.019 0.000 -0.000 0.000 -0.185 0.178 -0.470 0.387 0.610 0.418 0.001 -0.002 0.001 -0.025 -0.038 -0.026 0.044 0.008 -0.028 -0.007 0.026 -0.015 0.012 -0.011 0.030 -0.004 -0.001 0.004 -0.003 -0.000 0.001 0.065 0.007 -0.067 -0.000 -0.000 0.000 0.010 -0.008 0.024 -0.019 -0.031 -0.021 -0.000 0.001 -0.000 0.002 0.002 0.001 0.818 0.151 -0.548 0.003 -0.007 0.003 -0.001 0.000 -0.002 0.001 0.001 -0.001 -0.051 -0.010 0.035 -0.012 -0.002 0.013 -57.917540 -26.423476 77.361776 144.325694 175.654979 190.758241 213.227055 256.301064 277.980960 311.552212 347.928951 438.765982 465.036108 538.369558 547.420113 587.973217 605.005098 643.072187 664.571230 690.873657 695.945284 801.171354 3640.376085 3651.865780 3672.151138 3676.153399 3710.040168 4842.250779 4330.994600 4243.925500 5290.094920 317.058192 322.697764 3766.983172 907.378097 1901.346072 810.148019 2650.981150 752.865023 1982.775721 3346.115679 2266.243794 1350.853929 3105.659370 934.618423 564.000158 88.893484 63.095714 988.979145 150.399645 124.307649 464.950125 176.170209 255.384998 -70.296784 -28.685054 82.294773 191.374993 13.959746 15.429695 201.332580 58.293049 132.481212 63.266423 231.193318 82.799581 231.120430 451.543417 310.960659 199.087505 470.967485 150.651040 93.950443 15.393828 11.006596 198.605201 137.236974 113.786497 427.961782 162.332010 237.493684 -57.918 -26.423 53.823 85.471 0.223 -0.009 0.159 -0.063 -0.012 0.158 73.197 28.130 0.00136004 0.00314905 12.405788 11.390570 1.000000 298.150000 716.3603 792.6271 887.0738 1 NOSYM 298.15 42.634 27.712 32.687 103.033 0.889 0.889 44.005 45.783 2.981 2.981 31.327 37.289 260.9449 AuxInfo=1/1/N:8;5;4;10;9;1/rA:11nTaHHOOHHOOOH/rB:;;s1;s1s3;;s4;s1s2;s1;s1s6;s9;/rC:2.1654,1.3515,3.167;1.532,.4137,.9002;4.4907,2.2117,3.9172;.7655,2.3664,4.0853;4.0511,1.4917,3.4237;1.0547,-.0958,5.1044;.5564,3.1896,3.598;1.8711,.0752,1.7523;1.9869,2.9003,1.9368;1.8597,.0461,4.5737;2.6755,2.962,1.2441;/R:/0/N:4,5,8,9,10,1/E:(1,2,3,4,5) 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -9.390 -9.381 -8.945 -8.514 -8.083 -8.002 -7.712 -7.626 -7.370 -7.076 -2.125 -1.748 -1.101 -0.844 -0.332 0.359 0.388 0.741 0.988 2.544 A A A A A A A A A A A A A A A A A A A A 0.00000000006742 0.00003257448795 0.00004833565678 1 2 3 4 5 6 7 8 9 10 11 73 1 1 1 1 1 8 8 8 8 8 2.165368 1.351496 3.167037 1.532004 0.413703 0.900225 4.490692 2.211741 3.917199 1.054660 -0.095765 5.104366 0.556408 3.189564 3.598018 2.675491 2.961982 1.244089 0.765510 2.366356 4.085264 4.051057 1.491679 3.423710 1.871146 0.075197 1.752318 1.986931 2.900346 1.936797 1.859739 0.046131 4.573705 1 3 -3 2.165368 1.351496 3.167037 Rho 0.3882648E+07 3,-3 2 3 -3 1.532004 0.413703 0.900225 Rho 0.4620145E+00 3,-3 3 3 -3 4.490692 2.211741 3.917199 Rho 0.4571610E+00 3,-3 4 3 -3 1.054660 -0.095765 5.104366 Rho 0.4647389E+00 3,-3 5 3 -3 0.556408 3.189564 3.598018 Rho 0.4673151E+00 3,-3 6 3 -3 2.675491 2.961982 1.244089 Rho 0.4675426E+00 3,-3 7 3 -3 0.765510 2.366356 4.085264 Rho 0.3187423E+03 3,-3 8 3 -3 4.051057 1.491679 3.423710 Rho 0.3186305E+03 3,-3 9 3 -3 1.871146 0.075197 1.752318 Rho 0.3186765E+03 3,-3 10 3 -3 1.986931 2.900346 1.936797 Rho 0.3186915E+03 3,-3 11 3 -3 1.859739 0.046131 4.573705 Rho 0.3186253E+03 3,-3 12 3 -1 3.163507 1.455665 3.322995 Rho 0.1532261E+00 |GRAD(Rho)| 0.6511638E-15 GRAD(Rho)x -0.6328488E-15 GRAD(Rho)y -0.1124826E-15 GRAD(Rho)z -0.1042325E-15 Laplacian 0.6143365E+00 (-1/4)Del**2(Rho)) -0.1535841E+00 Diamond 0.1318691E+01 Metallicity 0.4921467E+01 Ellipticity 0.7221497E-01 Gb(Abramov) 0.2283659E+00 Vb(Abramov) -0.3031478E+00 Hb(Abramov) -0.7478182E-01 Ex_ueg -0.6055666E-01 Ec_ueg -0.8650347E-02 Delta_ex -0.6672236E-01 Delta_ec 0.1622230E-01 Delta_et -0.2182897E+00 Pxc 0.7000489E+01 Qxc -0.4113001E+01 3,-1 13 3 -1 1.997717 0.696529 2.398506 Rho 0.1487783E+00 |GRAD(Rho)| 0.1426393E-15 GRAD(Rho)x 0.1203464E-16 GRAD(Rho)y -0.9581637E-16 GRAD(Rho)z 0.1049779E-15 Laplacian 0.5616011E+00 (-1/4)Del**2(Rho)) -0.1404003E+00 Diamond 0.1175834E+01 Metallicity 0.5125677E+01 Ellipticity 0.1416502E+00 Gb(Abramov) 0.2135413E+00 Vb(Abramov) -0.2866823E+00 Hb(Abramov) -0.7314099E-01 Ex_ueg -0.5822434E-01 Ec_ueg -0.8365354E-02 Delta_ex -0.6068179E-01 Delta_ec 0.1515679E-01 Delta_et -0.2035392E+00 Pxc 0.6960176E+01 Qxc -0.4003603E+01 3,-1 14 3 -1 2.093698 2.161520 2.502443 Rho 0.1293194E+00 |GRAD(Rho)| 0.1630706E-14 GRAD(Rho)x -0.9318718E-16 GRAD(Rho)y 0.1321724E-14 GRAD(Rho)z -0.9505607E-15 Laplacian 0.5149925E+00 (-1/4)Del**2(Rho)) -0.1287481E+00 Diamond 0.9155751E+00 Metallicity 0.4425050E+01 Ellipticity 0.1450219E+00 Gb(Abramov) 0.1807849E+00 Vb(Abramov) -0.2328217E+00 Hb(Abramov) -0.5203676E-01 Ex_ueg -0.4829881E-01 Ec_ueg -0.7133112E-02 Delta_ex -0.5385775E-01 Delta_ec 0.1446376E-01 Delta_et -0.1899610E+00 Pxc 0.6771071E+01 Qxc -0.3723633E+01 3,-1 15 3 -1 0.605589 3.001794 3.707068 Rho 0.3360354E+00 |GRAD(Rho)| 0.6965217E-15 GRAD(Rho)x -0.1703540E-15 GRAD(Rho)y 0.3138426E-16 GRAD(Rho)z -0.6746384E-15 Laplacian -0.1713603E+01 (-1/4)Del**2(Rho)) 0.4284007E+00 Diamond 0.6329402E+01 Metallicity -0.6531477E+01 Ellipticity 0.2858869E-02 Gb(Abramov) 0.1807477E+00 Vb(Abramov) -0.7898961E+00 Hb(Abramov) -0.6091484E+00 Ex_ueg -0.1725434E+00 Ec_ueg -0.2133144E-01 Delta_ex 0.1740199E+00 Delta_ec 0.5966302E-01 Delta_et -0.1445405E+01 Pxc 0.8088691E+01 Qxc 0.2916713E+01 3,-1 16 3 -1 1.964701 0.670821 3.921072 Rho 0.1393954E+00 |GRAD(Rho)| 0.3675047E-15 GRAD(Rho)x 0.1077019E-15 GRAD(Rho)y 0.1370160E-15 GRAD(Rho)z -0.3235530E-15 Laplacian 0.5942303E+00 (-1/4)Del**2(Rho)) -0.1485576E+00 Diamond 0.1151277E+01 Metallicity 0.4345825E+01 Ellipticity 0.1251074E+00 Gb(Abramov) 0.2066392E+00 Vb(Abramov) -0.2647209E+00 Hb(Abramov) -0.5808167E-01 Ex_ueg -0.5338052E-01 Ec_ueg -0.7768159E-02 Delta_ex -0.6321412E-01 Delta_ec 0.1630413E-01 Delta_et -0.2167134E+00 Pxc 0.6871708E+01 Qxc -0.3877184E+01 3,-1 17 3 -1 1.425298 1.908462 3.634025 Rho 0.1411863E+00 |GRAD(Rho)| 0.2434059E-15 GRAD(Rho)x 0.2210417E-15 GRAD(Rho)y 0.7674796E-16 GRAD(Rho)z 0.6705790E-16 Laplacian 0.5028768E+00 (-1/4)Del**2(Rho)) -0.1257192E+00 Diamond 0.1011504E+01 Metallicity 0.5245730E+01 Ellipticity 0.1754665E+00 Gb(Abramov) 0.1937276E+00 Vb(Abramov) -0.2617361E+00 Hb(Abramov) -0.6800843E-01 Ex_ueg -0.5429692E-01 Ec_ueg -0.7881721E-02 Delta_ex -0.5389974E-01 Delta_ec 0.1418319E-01 Delta_et -0.1897650E+00 Pxc 0.6888968E+01 Qxc -0.3800255E+01 3,-1 18 3 -1 2.518823 2.944671 1.404044 Rho 0.3347598E+00 |GRAD(Rho)| 0.5224503E-12 GRAD(Rho)x -0.1669046E-12 GRAD(Rho)y -0.2511073E-12 GRAD(Rho)z 0.4266641E-12 Laplacian -0.1678649E+01 (-1/4)Del**2(Rho)) 0.4196622E+00 Diamond 0.6177962E+01 Metallicity -0.6625348E+01 Ellipticity 0.4164181E-02 Gb(Abramov) 0.1836265E+00 Vb(Abramov) -0.7869153E+00 Hb(Abramov) -0.6032888E+00 Ex_ueg -0.1716706E+00 Ec_ueg -0.2123653E-01 Delta_ex 0.1701968E+00 Delta_ec 0.5848087E-01 Delta_et -0.1414433E+01 Pxc 0.8083744E+01 Qxc 0.2910298E+01 3,-1 19 3 -1 4.390538 2.051418 3.807037 Rho 0.3328263E+00 |GRAD(Rho)| 0.8424834E-15 GRAD(Rho)x 0.4337728E-15 GRAD(Rho)y -0.5123465E-15 GRAD(Rho)z -0.5090388E-15 Laplacian -0.1767066E+01 (-1/4)Del**2(Rho)) 0.4417665E+00 Diamond 0.6416200E+01 Metallicity -0.6233373E+01 Ellipticity 0.1048366E-02 Gb(Abramov) 0.1644382E+00 Vb(Abramov) -0.7706429E+00 Hb(Abramov) -0.6062047E+00 Ex_ueg -0.1703499E+00 Ec_ueg -0.2109284E-01 Delta_ex 0.1789006E+00 Delta_ec 0.6130076E-01 Delta_et -0.1480104E+01 Pxc 0.8076195E+01 Qxc 0.2918408E+01 3,-1 20 3 -1 1.235874 -0.063135 4.984024 Rho 0.3371920E+00 |GRAD(Rho)| 0.3932497E-14 GRAD(Rho)x 0.3420021E-14 GRAD(Rho)y 0.1158615E-15 GRAD(Rho)z -0.1937670E-14 Laplacian -0.1773691E+01 (-1/4)Del**2(Rho)) 0.4434227E+00 Diamond 0.6538618E+01 Metallicity -0.6346446E+01 Ellipticity 0.2899206E-02 Gb(Abramov) 0.1734113E+00 Vb(Abramov) -0.7902453E+00 Hb(Abramov) -0.6168340E+00 Ex_ueg -0.1733357E+00 Ec_ueg -0.2141758E-01 Delta_ex 0.1804987E+00 Delta_ec 0.6151595E-01 Delta_et -0.1493298E+01 Pxc 0.8093152E+01 Qxc 0.2934178E+01 3,-1 21 3 -1 1.608559 0.339853 1.093274 Rho 0.3345206E+00 |GRAD(Rho)| 0.3867724E-15 GRAD(Rho)x 0.8834257E-16 GRAD(Rho)y 0.3602512E-15 GRAD(Rho)z -0.1095790E-15 Laplacian -0.1745678E+01 (-1/4)Del**2(Rho)) 0.4364195E+00 Diamond 0.6393216E+01 Metallicity -0.6363371E+01 Ellipticity 0.2303132E-02 Gb(Abramov) 0.1719035E+00 Vb(Abramov) -0.7802265E+00 Hb(Abramov) -0.6083230E+00 Ex_ueg -0.1715072E+00 Ec_ueg -0.2121875E-01 Delta_ex 0.1770320E+00 Delta_ec 0.6065757E-01 Delta_et -0.1467248E+01 Pxc 0.8082814E+01 Qxc 0.2918547E+01 3,-1 1 2 3 4 5 6 7 8 9 10 17 12 13 14 16 21 19 15 20 18 1 1 1 1 1 2 3 4 6 9 4 5 8 9 10 8 5 7 10 11 1.957724 1.908234 1.927935 1.986018 1.943220 0.977582 0.977394 0.979185 0.974622 0.978651 1.958800 1.910134 1.929308 1.987379 1.945823 0.977715 0.977542 0.979291 0.974716 0.978793 23 23 23 23 23 17 17 16 17 18 1 2 3 4 5 6 7 8 9 10 11 Ta H H O O H H O O O H 2.4163 0.3293 0.3215 -0.8243 -0.7728 0.2921 0.3307 -0.7936 -0.8374 -0.7647 0.3030 2.1186 0.5726 0.5827 1.8844 1.8750 0.6064 0.5677 1.8796 1.8725 1.8671 0.5931 6.0789 0.0981 0.0958 4.9069 4.8697 0.1015 0.1016 4.8837 4.9346 4.8719 0.1039 2.3520 0.0000 0.0000 0.0331 0.0281 0.0000 0.0000 0.0302 0.0303 0.0257 0.0000 14.0342 0.0000 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 H H O O H H O O O H 2.454141 0.112943 0.130433 -0.606346 -0.580841 0.117078 0.090092 -0.594449 -0.612307 -0.603941 0.093196 1.779521 0.416246 0.438155 -0.782217 -0.730100 0.440625 0.369956 -0.745735 -0.742996 -0.786598 0.343143 2.230378 0.434617 0.429772 -0.896811 -0.831106 0.389892 0.444565 -0.854929 -0.976618 -0.803106 0.433346 0.75064379 2.46456151 -1.46372452 2.96310969 4.39915269 14.88393443 0.23585758 1.50085442 6.04570198 -5.90000711 -43.2780 57.6558 -23.8961 -56.6861 -0.7288 -66.9333 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 0 Mar31-2021 23:22:10 Nodes: 1 Procs: 1 Mar31-2021 23:22:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Mar31-2021 23:22:13 Nodes: 1 Procs: 1 Mar31-2021 23:22:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar31-2021 23:22:14 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -2.45025880 -2.45271063 -2.45507557 -2.45726235 -2.45807659 -2.45947581 -2.45964526 -2.45974681 -2.45975319 GEOMETRY CONVERGED