ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr29-2020 17:31:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP TZP 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6MoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:;;;;;; VWN 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 Apr29-2020 17:31:44 1 1 Molybdenum TZP 4p t21.O ADF 2019 Apr29-2020 17:31:45 1 1 Oxygen TZP 1s t21.H ADF 2019 Apr29-2020 17:31:43 1 1 Hydrogen TZP 1 1 -1.70767356 0.00122725 0.00100000 F 0.00069962 0.00066667 F 0.00122725 0.00069962 0.00307390 0.01000000 T 0.00134661 0.00666667 T Cartesian 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6MoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:;;;;;; 2 2 CONVERGED -1.70767029 0.00056867 0.00100000 T 0.00021382 0.00066667 T 0.00056867 0.00021382 0.00655898 0.01000000 T 0.00280782 0.00666667 T NOSYM -1 Mo O O O O H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 481.9299 539.5552 547.0323 1 NOSYM 298.15 41.172 26.456 9.931 77.560 0.889 0.889 14.333 16.111 2.981 2.981 12.324 18.286 59.15 30.83 94.33 0.543050 -53.570 202.828 207.304 265.111 294.905 298.546 589.735 737.938 834.877 842.648 849.737 3636.354 Mo O O O O H 0.004 -0.002 0.001 0.012 0.014 -0.009 -0.030 -0.001 0.017 -0.032 0.033 -0.046 -0.011 -0.004 -0.010 0.588 -0.501 0.630 0.101 -0.052 -0.004 -0.247 -0.357 -0.084 0.045 0.180 0.060 -0.468 0.264 0.006 0.070 0.203 0.023 -0.322 0.490 0.274 -0.001 -0.015 0.104 -0.017 -0.012 -0.051 0.178 0.288 0.044 0.034 0.117 -0.480 -0.183 -0.292 -0.107 -0.062 -0.133 -0.687 0.085 0.151 0.013 -0.413 -0.251 0.007 -0.191 -0.456 0.126 0.155 0.193 0.080 -0.077 -0.432 -0.300 0.115 0.329 0.070 -0.075 0.050 -0.063 -0.240 -0.093 0.366 0.234 0.140 -0.278 -0.032 0.018 -0.034 0.484 -0.359 0.318 0.239 -0.206 0.265 0.056 -0.033 -0.098 0.169 -0.051 0.602 -0.497 0.380 0.246 0.008 -0.037 -0.004 -0.016 -0.099 -0.235 -0.152 0.161 -0.161 -0.078 -0.134 -0.031 0.071 -0.028 -0.003 -0.014 0.040 -0.055 0.420 0.781 0.216 -0.017 0.023 0.046 0.273 0.075 -0.220 -0.003 -0.009 -0.005 -0.008 0.024 0.003 0.009 0.005 0.012 0.037 -0.020 -0.049 -0.032 -0.010 0.034 0.206 0.853 0.472 0.120 -0.081 0.125 -0.319 0.381 0.020 -0.425 0.073 -0.711 0.001 0.004 -0.006 0.012 0.030 -0.064 -0.055 0.123 -0.045 -0.080 0.064 0.107 0.404 -0.471 -0.073 -0.158 0.019 -0.321 0.022 -0.020 -0.041 0.213 0.051 -0.239 0.155 0.482 0.308 0.080 0.070 -0.057 0.217 -0.280 -0.016 -0.165 0.018 -0.247 -0.010 0.014 0.025 -0.526 -0.160 0.598 -0.072 -0.281 -0.163 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.050 0.012 -0.036 -0.000 0.000 0.000 -0.792 -0.190 0.577 -53.569761 202.827651 207.303692 265.110521 294.904523 298.545988 589.734991 737.938475 834.877358 842.648058 849.737078 3636.353755 15986.770388 248.970994 113.875522 568.420685 9.580126 91.586749 1931.544731 458.966923 2583.312099 2397.168412 884.079810 209.265046 -214.663653 12.657676 5.917190 37.772428 0.708159 6.853651 285.522105 84.894511 540.601979 506.317386 188.301644 190.739609 -53.570 111.840 -0.299 0.237 -0.273 214.106 0.00118196 2.496952 1.000000 298.150000 481.9299 539.5552 547.0323 1 NOSYM 298.15 41.172 26.456 13.168 80.797 0.889 0.889 14.940 16.718 2.981 2.981 14.264 20.226 159.9376 AuxInfo=1/1/N:1;4;2;3;5/rA:6MoO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:;;;;;; 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 -9.434 -9.348 -9.138 -8.557 -8.009 -7.301 -7.220 -6.731 -6.657 -6.398 -2.437 -2.267 -1.177 -0.427 -0.196 -0.063 1.048 3.478 3.563 3.598 A A A A A A A A A A A A A A A A A A A A 0.00000000004348 0.00003228192000 0.00001511816339 1 2 3 4 5 6 Mo O O O O H 2.0373 -0.8284 -0.8327 -0.8696 -0.8248 0.3181 0.0497 1.9698 1.9692 1.8716 1.9705 0.5798 0.1016 4.8401 4.8453 4.9727 4.8358 0.1021 3.8114 0.0185 0.0182 0.0253 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Mo O O O O H 2.502931 -0.973318 -0.980221 -0.675687 -0.967176 0.093471 1.953436 -0.837153 -0.840483 -0.856414 -0.819241 0.399855 2.287282 -0.957002 -0.920909 -0.904253 -0.860904 0.355786 17.98107470 8.73689513 4.27982705 15.14078659 -11.22759014 -33.12186130 -25.9468 1.1117 16.3646 -35.2643 -2.7334 -46.4681 Apr29-2020 17:31:43 Nodes: 1 Procs: 1 Apr29-2020 17:31:43 Nodes: 1 Procs: 1 0 Apr29-2020 17:31:43 Nodes: 1 Procs: 1 Apr29-2020 17:31:44 Nodes: 1 Procs: 1 Molybdenum (TZP, 4p frozen) 0 Apr29-2020 17:31:44 Nodes: 1 Procs: 1 Apr29-2020 17:31:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr29-2020 17:31:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.70767356 -1.70767029 GEOMETRY CONVERGED