ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov13-2019 15:55:09 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2309,1.2226,2.7823;1.444,-.0981,2.6314;-.6514,1.4237,1.2227;1.0837,2.7656,3.1649;-.9409,.8691,4.1029;1.8486,2.892,2.5988;1.3033,-.067,1.6823;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 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.Mo ADF 2019 Nov13-2019 15:55:05 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov13-2019 15:55:07 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov13-2019 15:55:02 1 1 Hydrogen TZP 1 1 -1.64825245 0.25966303 0.00100000 F 0.07351304 0.00066667 F 0.25966303 0.07351304 0.12529332 0.01000000 F 0.04248273 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2031,1.2113,2.7836;1.4282,-.1842,2.6152;-.6421,1.387,1.2537;1.0993,2.8153,3.201;-.9383,.89,4.075;1.868,3.0173,2.6115;1.3001,-.1289,1.6452;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 2 2 -1.66978662 0.08427905 0.00100000 F 0.02744978 0.00066667 F 0.08427905 0.02744978 0.08737618 0.01000000 F 0.03511364 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2015,1.2131,2.7884;1.4026,-.256,2.5947;-.6328,1.3769,1.2809;1.126,2.8358,3.2398;-.9383,.9246,4.0547;1.8312,3.1047,2.6097;1.328,-.1912,1.6171;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 3 3 -1.67614658 0.03223380 0.00100000 F 0.01400594 0.00066667 F 0.03223380 0.01400594 0.08168626 0.01000000 F 0.03579394 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2093,1.2161,2.7945;1.3724,-.3161,2.5776;-.6241,1.3956,1.2912;1.1601,2.8387,3.2789;-.944,.9522,4.0525;1.7736,3.1864,2.5944;1.3709,-.265,1.5961;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 4 4 -1.67971105 0.02457165 0.00100000 F 0.01291676 0.00066667 F 0.02457165 0.01291676 0.10121784 0.01000000 F 0.04491574 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2216,1.223,2.7982;1.3303,-.3669,2.5621;-.6068,1.448,1.2974;1.206,2.8229,3.3128;-.94,.9772,4.0563;1.6779,3.2698,2.5753;1.4292,-.3662,1.583;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 5 5 -1.68292128 0.02711988 0.00100000 F 0.01126800 0.00066667 F 0.02711988 0.01126800 0.10407397 0.01000000 F 0.04402679 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2321,1.2359,2.7922;1.2897,-.3854,2.5529;-.5993,1.5262,1.3011;1.253,2.7904,3.3228;-.9263,.9853,4.0607;1.5762,3.3257,2.5642;1.4927,-.4703,1.5912;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 6 6 -1.68536141 0.02157953 0.00100000 F 0.00729750 0.00066667 F 0.02157953 0.00729750 0.05326426 0.01000000 F 0.02155518 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2308,1.245,2.7818;1.2745,-.3682,2.5555;-.6135,1.5794,1.3054;1.2719,2.7649,3.3142;-.9173,.969,4.0581;1.5438,3.3289,2.5567;1.5281,-.5113,1.6134;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 7 7 -1.68633334 0.01041831 0.00100000 F 0.00384664 0.00066667 F 0.01041831 0.00384664 0.03311501 0.01000000 F 0.01773559 0.00666667 F Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/rB:s1;s1;s1;s1;s4;s2;/rC:.2168,1.2485,2.7704;1.2751,-.3355,2.565;-.6466,1.6031,1.3089;1.2726,2.75,3.3025;-.9165,.9407,4.0524;1.5697,3.306,2.5488;1.5472,-.5049,1.6373;/R:/0/N:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 8 8 -1.68657764 0.00695952 0.00100000 F 0.00209686 0.00066667 F 0.00695952 0.00209686 0.01157162 0.01000000 F 0.00454945 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/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:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 9 9 CONVERGED -1.68661685 0.00062692 0.00100000 T 0.00029962 0.00066667 T 0.00062692 0.00029962 0.00841989 0.01000000 T 0.00311920 0.00666667 T NOSYM 0 Mo O O O O H H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 0.821351 105.419 133.820 175.783 212.804 215.386 248.431 295.976 641.680 647.724 757.122 761.347 915.264 920.582 3606.871 3611.079 Mo O O O O H H 0.005 -0.006 0.022 -0.056 -0.031 -0.080 0.043 -0.004 -0.010 -0.076 0.072 -0.038 -0.007 0.009 0.006 0.631 -0.480 -0.167 0.431 0.363 -0.008 0.002 0.005 0.004 -0.074 -0.055 0.042 0.007 0.049 0.010 0.041 0.001 -0.070 0.003 -0.072 -0.016 -0.479 0.337 -0.027 0.657 0.412 0.175 -0.067 0.001 0.002 0.212 0.194 0.052 -0.034 0.004 -0.025 0.225 -0.198 -0.049 -0.055 -0.012 0.012 0.451 -0.375 -0.091 0.529 0.413 0.106 0.006 -0.086 -0.077 0.150 -0.053 0.273 -0.129 0.461 0.124 -0.213 0.021 0.004 0.111 0.138 0.052 0.277 -0.342 -0.070 0.378 -0.271 0.384 -0.008 -0.059 0.072 0.132 0.053 -0.153 0.176 0.178 0.043 -0.009 0.051 -0.257 -0.190 0.078 -0.033 -0.556 0.165 -0.393 -0.425 -0.129 -0.288 -0.002 -0.036 -0.011 0.051 0.003 -0.139 0.003 -0.077 -0.024 -0.059 -0.066 0.135 0.012 0.309 0.083 -0.426 0.342 0.295 0.487 0.458 -0.094 -0.114 0.000 -0.013 -0.074 0.072 0.036 0.483 0.118 -0.374 -0.086 -0.067 -0.027 0.410 -0.121 0.452 -0.265 -0.014 -0.062 -0.333 -0.054 -0.020 0.116 0.016 0.018 -0.320 0.461 0.040 0.014 -0.022 0.087 -0.396 -0.538 -0.223 -0.004 0.006 -0.047 -0.001 -0.046 0.320 -0.044 -0.051 0.232 0.015 -0.168 -0.038 -0.376 0.575 0.042 -0.001 0.013 0.010 0.289 0.416 0.177 -0.001 0.029 -0.000 -0.114 0.030 -0.282 0.080 -0.093 0.315 -0.007 -0.010 -0.002 0.003 0.002 -0.004 0.017 0.006 0.015 0.007 0.027 -0.060 -0.019 -0.009 0.025 0.522 0.599 0.597 0.030 -0.066 0.018 -0.006 0.011 0.002 0.004 0.005 -0.065 0.015 -0.013 0.010 0.002 -0.004 0.005 -0.016 -0.002 0.022 -0.053 -0.045 -0.050 0.517 -0.808 0.260 0.070 0.033 -0.137 -0.001 -0.027 0.031 0.097 -0.050 0.208 -0.000 0.011 0.040 -0.508 -0.139 0.582 -0.111 -0.282 -0.236 -0.110 0.365 -0.085 0.111 -0.021 0.090 0.007 -0.003 -0.018 -0.464 0.181 -0.746 0.001 0.005 -0.016 -0.231 -0.051 0.219 0.025 0.145 0.098 0.044 -0.189 0.028 0.000 -0.000 -0.000 0.016 -0.010 -0.051 -0.000 0.000 -0.000 -0.010 -0.018 0.023 -0.000 0.000 0.000 0.155 0.286 -0.371 -0.253 0.165 0.814 -0.000 -0.000 0.000 -0.009 0.006 0.029 0.000 -0.000 0.000 -0.017 -0.031 0.041 0.000 0.000 -0.000 0.272 0.503 -0.653 0.144 -0.093 -0.462 105.418815 133.820058 175.783408 212.803547 215.386024 248.430797 295.975917 641.679995 647.724488 757.121825 761.347375 915.263604 920.582399 3606.870796 3611.079024 6765.899236 3222.511919 84.348013 1133.926622 937.170350 275.707920 166.388401 1136.760924 2644.876374 358.784845 386.650603 1682.773684 1033.745955 341.147710 346.568296 178.781150 108.092066 3.716472 60.484192 50.595761 17.168515 12.344045 182.837682 429.411592 68.089152 73.786960 386.055705 238.536345 308.426096 313.692325 1.000000 298.150000 493.1952 550.0919 573.0782 1 NOSYM 298.15 41.191 26.544 17.317 85.052 0.889 0.889 21.793 23.570 2.981 2.981 17.092 23.054 159.9376 AuxInfo=1/1/N:1;2;4;3;5/rA:7nMoOO1OO1HH/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:1,2,4,3,5/E:(2,3)(4,5)/CRV:4.1,5.1 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -10.655 -10.406 -10.301 -9.953 -9.177 -9.029 -8.345 -8.236 -7.889 -7.638 -3.706 -3.521 -2.266 -1.487 -1.180 -0.875 0.446 1.040 3.071 3.247 A A A A A A A A A A A A A A A A A A A A 0.00000000004354 0.00001736290656 0.00001680713548 1 2 3 4 5 6 7 Mo O O O O H H 2.2866 -0.7896 -0.6867 -0.7895 -0.6857 0.3323 0.3325 0.0409 1.8857 1.9874 1.8857 1.9888 0.5720 0.5717 -0.0356 4.8777 4.6751 4.8775 4.6739 0.0957 0.0958 3.7080 0.0262 0.0241 0.0262 0.0230 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 Mo O O O O H H 2.565335 -0.597105 -0.808139 -0.596984 -0.813151 0.125005 0.125039 1.958242 -0.750363 -0.658890 -0.750046 -0.636401 0.418728 0.418730 0.100418 -0.335958 -0.103944 -0.282778 -0.133175 0.358752 0.396684 3.97178020 0.73619448 -3.22026928 5.16596115 6.25427369 6.97343894 6.46413509 11.41456356 -0.34697230 -17.66883725 -29.6087 -1.9117 17.9045 -31.5688 -0.7105 -45.8952