ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Apr04-2017 10:25:04 Nodes: 1 Procs: 8 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.18000 0.50000 0.80000 12.40000 conjugate-gradient 1000 1.0E-08 0.00000 t21.U ADF 2016 Apr04-2017 10:24:55 1 1 t21.H ADF 2016 Apr04-2017 10:24:52 1 1 Hydrogen TZP t21.O ADF 2016 Apr04-2017 10:25:03 1 1 Oxygen TZP 1 1 -3.36790702 0.00253878 0.00100000 F 0.00069353 0.00066667 F 0.00253878 0.00069353 0.00394446 0.01000000 T 0.00125912 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 2 2 -3.36792255 0.00149344 0.00100000 F 0.00039892 0.00066667 T 0.00149344 0.00039892 0.01419522 0.01000000 F 0.00370735 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 3 3 -3.36800087 0.00219617 0.00100000 F 0.00057381 0.00066667 T 0.00219617 0.00057381 0.01869863 0.01000000 F 0.00440452 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 4 4 -3.36795974 0.00242785 0.00100000 F 0.00072268 0.00066667 F 0.00242785 0.00072268 0.01879562 0.01000000 F 0.00439014 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 5 5 -3.36798972 0.00328151 0.00100000 F 0.00091488 0.00066667 F 0.00328151 0.00091488 0.01920231 0.01000000 F 0.00438862 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 6 6 -3.36797582 0.00431811 0.00100000 F 0.00107078 0.00066667 F 0.00431811 0.00107078 0.01909303 0.01000000 F 0.00437999 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 7 7 -3.36798054 0.00535246 0.00100000 F 0.00124686 0.00066667 F 0.00535246 0.00124686 0.01864686 0.01000000 F 0.00443100 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 8 8 -3.36795605 0.00687398 0.00100000 F 0.00151852 0.00066667 F 0.00687398 0.00151852 0.01373138 0.01000000 F 0.00413087 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 9 9 -3.36807462 0.00352377 0.00100000 F 0.00093617 0.00066667 F 0.00352377 0.00093617 0.02163838 0.01000000 F 0.00536569 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 10 10 -3.36813692 0.00215194 0.00100000 F 0.00048195 0.00066667 T 0.00215194 0.00048195 0.02123750 0.01000000 F 0.00480492 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 11 11 -3.36823968 0.00269933 0.00100000 F 0.00048320 0.00066667 T 0.00269933 0.00048320 0.02154180 0.01000000 F 0.00483612 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 12 12 -3.36829681 0.00309019 0.00100000 F 0.00059000 0.00066667 T 0.00309019 0.00059000 0.02017137 0.01000000 F 0.00496006 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 13 13 -3.36840642 0.00305687 0.00100000 F 0.00069585 0.00066667 F 0.00305687 0.00069585 0.01958073 0.01000000 F 0.00466941 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 14 14 -3.36845388 0.00312990 0.00100000 F 0.00077202 0.00066667 F 0.00312990 0.00077202 0.01282011 0.01000000 F 0.00464455 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 15 15 -3.36852723 0.00249976 0.00100000 F 0.00070630 0.00066667 F 0.00249976 0.00070630 0.01580042 0.01000000 F 0.00420119 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 16 16 -3.36857672 0.00247709 0.00100000 F 0.00074791 0.00066667 F 0.00247709 0.00074791 0.01505979 0.01000000 F 0.00432009 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 17 17 -3.36856567 0.00324208 0.00100000 F 0.00080188 0.00066667 F 0.00324208 0.00080188 0.01758908 0.01000000 F 0.00432619 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 18 18 -3.36864617 0.00260551 0.00100000 F 0.00073660 0.00066667 F 0.00260551 0.00073660 0.02495167 0.01000000 F 0.00627044 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 19 19 -3.36885427 0.00579014 0.00100000 F 0.00180284 0.00066667 F 0.00579014 0.00180284 0.01667203 0.01000000 F 0.00464645 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 20 20 -3.36877809 0.00392807 0.00100000 F 0.00079202 0.00066667 F 0.00392807 0.00079202 0.01947426 0.01000000 F 0.00497519 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 21 21 -3.36884874 0.00384308 0.00100000 F 0.00071322 0.00066667 F 0.00384308 0.00071322 0.02487555 0.01000000 F 0.00771588 0.00666667 F Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 22 22 -3.36889411 0.00595934 0.00100000 F 0.00214073 0.00066667 F 0.00595934 0.00214073 0.01744263 0.01000000 F 0.00463878 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 23 23 -3.36897425 0.00249375 0.00100000 F 0.00060483 0.00066667 T 0.00249375 0.00060483 0.02072305 0.01000000 F 0.00551503 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 24 24 -3.36903366 0.00217194 0.00100000 F 0.00073480 0.00066667 F 0.00217194 0.00073480 0.02234001 0.01000000 F 0.00593934 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 25 25 -3.36906440 0.00193773 0.00100000 F 0.00069222 0.00066667 F 0.00193773 0.00069222 0.02140571 0.01000000 F 0.00605654 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 26 26 -3.36905826 0.00220017 0.00100000 F 0.00074792 0.00066667 F 0.00220017 0.00074792 0.01117086 0.01000000 F 0.00342660 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 27 27 -3.36907667 0.00183400 0.00100000 F 0.00049165 0.00066667 T 0.00183400 0.00049165 0.01661126 0.01000000 F 0.00526661 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 28 28 -3.36924181 0.00118563 0.00100000 F 0.00038561 0.00066667 T 0.00118563 0.00038561 0.01394160 0.01000000 F 0.00342939 0.00666667 T Cartesian 350.0247099999999 AuxInfo=1/1/N:15;16;5;6;17;8;9;1/rA:17UHHHO3O3HO1O1HHHHHO3O3O/rB:;;;s1;s1;s6;s1;s1;s5;s5;;;s6;s1s3s12;s1s4s13;s1s2;/rC:;;;;;;;;;;;;;;;;; 29 29 CONVERGED -3.36920491 0.00065137 0.00100000 T 0.00021206 0.00066667 T 0.00065137 0.00021206 0.00639730 0.01000000 T 0.00225289 0.00666667 T NOSYM 1 2.985776 -219.586 -170.147 -104.578 36.345 73.114 80.088 89.086 106.729 140.885 148.188 149.267 151.280 198.581 203.615 217.393 225.425 246.529 259.506 276.572 306.752 335.629 350.260 381.453 428.692 465.297 465.998 484.541 498.854 505.798 523.226 816.118 873.377 1548.426 1550.825 1555.474 1556.146 3602.286 3614.721 3619.165 3623.961 3658.024 3689.166 3699.205 3699.456 3708.364 U H H H O O H O O H H H H H O O O -0.000 0.000 -0.001 -0.001 -0.009 -0.014 0.624 0.131 0.259 0.054 -0.070 0.035 -0.002 0.000 0.003 -0.001 -0.002 0.010 0.000 -0.005 -0.029 0.002 -0.006 -0.001 0.001 0.005 -0.000 -0.002 -0.003 -0.020 0.021 -0.002 0.014 -0.585 -0.195 0.350 -0.049 0.066 0.053 0.014 0.022 0.028 -0.003 0.004 -0.033 0.000 0.000 0.009 -0.001 0.002 -0.015 -0.001 -0.001 0.001 -0.007 0.021 0.001 -0.061 -0.008 -0.029 0.113 -0.203 0.080 -0.029 0.011 0.008 -0.018 -0.029 0.009 -0.051 0.015 -0.469 0.006 0.009 0.002 0.011 -0.001 0.001 -0.031 -0.045 -0.423 0.399 -0.067 0.242 0.064 0.021 -0.039 -0.111 0.214 0.126 0.216 0.329 0.263 0.002 -0.000 0.001 0.001 0.008 -0.019 0.002 -0.003 -0.005 -0.002 0.002 0.003 -0.001 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