ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:46:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 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 Mar04-2024 03:46:48 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:46:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.67 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar04-2024 03:46:48 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 0 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:46:50 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 Mar04-2024 03:46:48 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 0 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 03:46:50 Nodes: 1 Procs: 1 Mar04-2024 03:46:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:46:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1003,1.0253;.225,1.585,1.365;.5949,-.7447,.306;-1.1159,-.3433,2.2972;-1.6635,.47,-.0301;.9162,1.7782,.6998;-1.303,.4784,-.9397; 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.Si ADF 2019 Mar04-2024 03:46:49 1 1 Silicon TZP 1s t21.O ADF 2019 Mar04-2024 03:46:50 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar04-2024 03:46:49 1 1 Hydrogen TZP 1 1 -1.83353500 0.16078676 0.00100000 F 0.06573133 0.00066667 F 0.16078676 0.06573133 0.10176730 0.01000000 F 0.04336828 0.00666667 F Cartesian 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4412,.0982,1.0323;.2578,1.634,1.3712;.6622,-.808,.2652;-1.1674,-.3808,2.399;-1.7012,.478,-.0766;.9532,1.8248,.7162;-1.3464,.4777,-.9839; 2 2 -1.85754284 0.03023184 0.00100000 F 0.01078600 0.00066667 F 0.03023184 0.01078600 0.01155506 0.01000000 F 0.00692864 0.00666667 F Cartesian 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4391,.0981,1.031;.2637,1.6441,1.3788;.659,-.8097,.2685;-1.162,-.3805,2.389;-1.7127,.4773,-.0815;.9645,1.8282,.7266;-1.3565,.4665,-.9889; 3 3 -1.85803909 0.01844264 0.00100000 F 0.00600405 0.00066667 F 0.01844264 0.00600405 0.00942664 0.01000000 T 0.00434164 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4379,.0919,1.0343;.2644,1.6535,1.3816;.6565,-.8065,.2687;-1.1583,-.3826,2.3856;-1.7203,.484,-.0853;.9679,1.8247,.7281;-1.3553,.459,-.9895; 4 4 -1.85825201 0.00203492 0.00100000 F 0.00102708 0.00066667 F 0.00203492 0.00102708 0.00547372 0.01000000 T 0.00245479 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4386,.0913,1.0357;.2633,1.6564,1.3814;.6561,-.8013,.2652;-1.1588,-.3837,2.3872;-1.7219,.4867,-.086;.9686,1.8192,.7277;-1.3518,.4552,-.9878; 5 5 CONVERGED -1.85827362 0.00094377 0.00100000 T 0.00048762 0.00066667 T 0.00094377 0.00048762 0.00745218 0.01000000 T 0.00333604 0.00666667 T NOSYM -2 Si O O O O H H 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 103.63 20.00 130.15 0.887644 123.989 226.583 262.649 304.941 337.861 371.933 373.274 640.736 651.447 846.468 872.228 889.231 1046.782 3684.276 3686.257 Si O O O O H H -0.004 -0.002 -0.003 0.026 0.010 -0.091 0.063 0.037 0.046 -0.049 -0.029 -0.036 -0.063 -0.033 0.063 0.479 -0.406 0.296 0.007 0.695 0.065 -0.019 0.012 0.016 0.054 -0.022 0.023 -0.005 0.097 -0.068 -0.031 0.029 0.017 -0.008 -0.057 -0.022 0.451 -0.389 0.360 -0.070 -0.697 -0.024 -0.018 -0.006 0.029 -0.162 0.110 -0.194 -0.028 -0.087 0.108 0.105 -0.210 0.025 0.092 0.260 -0.007 0.399 -0.374 0.293 -0.016 -0.620 -0.019 -0.001 -0.001 -0.002 0.125 -0.043 -0.080 0.132 0.075 0.098 -0.125 -0.073 -0.094 -0.084 0.070 0.113 -0.353 0.112 -0.558 -0.392 -0.536 0.009 -0.083 -0.018 0.126 0.089 -0.038 -0.136 -0.055 0.181 -0.066 -0.029 -0.106 0.123 0.123 -0.014 -0.109 -0.282 -0.174 -0.571 0.564 0.312 0.059 0.032 -0.376 -0.010 -0.349 -0.227 -0.108 0.320 0.148 -0.238 -0.135 0.429 0.197 0.123 0.318 0.156 -0.169 -0.231 0.091 -0.077 0.087 0.084 0.285 0.017 0.200 -0.102 0.282 -0.132 -0.201 -0.131 -0.329 -0.416 -0.053 -0.193 0.209 -0.136 0.289 0.006 0.301 -0.012 0.189 -0.196 0.285 -0.074 0.275 -0.118 -0.218 -0.482 -0.094 -0.138 0.098 0.107 0.099 0.052 -0.175 0.386 -0.126 0.351 -0.191 -0.297 -0.003 0.190 -0.070 0.280 -0.380 -0.223 -0.281 0.224 0.480 0.115 0.013 0.008 0.009 0.012 0.007 0.009 0.403 -0.112 0.348 0.127 0.219 -0.069 0.085 -0.092 0.226 0.013 0.007 0.009 -0.020 0.033 0.043 -0.013 -0.007 -0.009 0.005 0.003 0.007 0.055 -0.013 -0.020 -0.160 -0.604 -0.289 -0.638 0.157 -0.294 0.004 -0.031 0.019 -0.020 0.042 0.054 -0.010 -0.007 0.019 0.060 0.053 -0.123 -0.063 0.013 0.019 -0.178 -0.621 -0.305 0.600 -0.135 0.280 0.076 -0.206 0.061 0.025 -0.008 -0.040 -0.290 0.254 0.190 0.121 0.076 -0.224 0.033 -0.002 -0.033 0.159 0.513 0.258 -0.513 0.103 -0.243 0.240 -0.031 -0.300 -0.018 0.024 0.041 -0.210 0.159 0.157 -0.168 -0.100 0.306 -0.046 0.008 0.021 -0.137 -0.482 -0.245 0.498 -0.107 0.225 -0.000 -0.000 0.000 -0.038 -0.010 0.034 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.012 -0.001 -0.031 0.611 0.154 -0.555 -0.196 0.016 0.503 0.001 -0.000 -0.001 0.025 0.007 -0.022 0.000 -0.000 0.000 -0.000 0.000 0.000 0.018 -0.001 -0.049 -0.393 -0.099 0.357 -0.303 0.025 0.782 123.988844 226.583499 262.648728 304.941484 337.861050 371.932763 373.274469 640.736184 651.447285 846.467586 872.228311 889.230813 1046.782162 3684.275924 3686.257488 1067.646649 3244.891926 528.990155 861.448175 291.530669 1079.527184 1380.693678 921.766689 2591.419155 776.898933 1088.720541 635.945270 2202.909100 9.895783 50.178814 33.180905 184.292044 34.825789 65.845141 24.688826 100.641266 129.182502 148.039746 423.150651 164.836327 238.026147 141.746491 578.004155 9.138615 46.364346 1.000000 298.150000 440.6271 442.8795 465.1697 1 NOSYM 298.15 39.533 26.010 12.643 78.185 0.889 0.889 22.746 24.523 2.981 2.981 15.623 21.585 92.08309999999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1/rA:7nSiOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4386,.0913,1.0357;.2633,1.6564,1.3814;.6561,-.8013,.2652;-1.1588,-.3837,2.3872;-1.7219,.4867,-.086;.9686,1.8192,.7277;-1.3518,.4552,-.9878; 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -8.724 -7.606 -7.348 -6.413 -6.094 -5.988 -5.147 -4.685 -4.474 -4.253 -0.094 1.009 1.215 1.404 2.333 4.672 5.887 5.944 6.222 7.546 A A A A A A A A A A A A A A A A A A A A 0.00000000012807 0.00005579310899 0.00003118862520 1 2 3 4 5 6 7 14 8 8 8 8 1 1 -0.438589 0.091303 1.035721 0.263320 1.656418 1.381432 0.656107 -0.801265 0.265226 -1.158812 -0.383673 2.387168 -1.721893 0.486743 -0.085996 0.968624 1.819219 0.727707 -1.351773 0.455224 -0.987773 1 3 -3 -0.438589 0.091303 1.035721 Rho 0.1943528E+04 3,-3 2 3 -3 0.263320 1.656418 1.381432 Rho 0.3186308E+03 3,-3 3 3 -3 0.656107 -0.801265 0.265226 Rho 0.3187567E+03 3,-3 4 3 -3 -1.158812 -0.383673 2.387168 Rho 0.3187319E+03 3,-3 5 3 -3 -1.721893 0.486743 -0.085996 Rho 0.3186307E+03 3,-3 6 3 -3 0.968624 1.819219 0.727707 Rho 0.4794263E+00 3,-3 7 3 -3 -1.351773 0.455224 -0.987773 Rho 0.4794949E+00 3,-3 8 3 -1 -0.740349 -0.103500 1.598636 Rho 0.1568562E+00 |GRAD(Rho)| 0.9555407E-16 GRAD(Rho)x 0.6240368E-16 GRAD(Rho)y 0.2430666E-16 GRAD(Rho)z -0.6815826E-16 Laplacian 0.9178741E+00 (-1/4)Del**2(Rho)) -0.2294685E+00 Diamond 0.2290470E+01 Metallicity 0.3425044E+01 Ellipticity 0.2372703E-02 Gb(Abramov) 0.2839690E+00 Vb(Abramov) -0.3384695E+00 Hb(Abramov) -0.5450047E-01 Ex_ueg -0.6247707E-01 Ec_ueg -0.8883844E-02 Delta_ex -0.1027398E+00 Delta_ec 0.2852279E-01 Delta_et -0.3955113E+00 Pxc 0.7032661E+01 Qxc -0.3602025E+01 3,-1 9 3 -1 -0.950152 0.253788 0.564790 Rho 0.1102331E+00 |GRAD(Rho)| 0.3643868E-14 GRAD(Rho)x 0.2405507E-14 GRAD(Rho)y -0.9052365E-15 GRAD(Rho)z 0.2582994E-14 Laplacian 0.4890528E+00 (-1/4)Del**2(Rho)) -0.1222632E+00 Diamond 0.7998527E+00 Metallicity 0.3570900E+01 Ellipticity 0.5918581E-01 Gb(Abramov) 0.1542737E+00 Vb(Abramov) -0.1862843E+00 Hb(Abramov) -0.3201054E-01 Ex_ueg -0.3903623E-01 Ec_ueg -0.5949002E-02 Delta_ex -0.5049997E-01 Delta_ec 0.1644902E-01 Delta_et -0.2126604E+00 Pxc 0.6561812E+01 Qxc -0.3070089E+01 3,-1 10 3 -1 0.804009 1.779862 0.878437 Rho 0.3397751E+00 |GRAD(Rho)| 0.3523146E-13 GRAD(Rho)x 0.1426431E-13 GRAD(Rho)y -0.2787352E-13 GRAD(Rho)z 0.1615091E-13 Laplacian -0.1645553E+01 (-1/4)Del**2(Rho)) 0.4113884E+00 Diamond 0.6255715E+01 Metallicity -0.6928198E+01 Ellipticity 0.1131050E-01 Gb(Abramov) 0.2007711E+00 Vb(Abramov) -0.8129306E+00 Hb(Abramov) -0.6121595E+00 Ex_ueg -0.1751084E+00 Ec_ueg -0.2161022E-01 Delta_ex 0.1675110E+00 Delta_ec 0.5787385E-01 Delta_et -0.1406196E+01 Pxc 0.8103036E+01 Qxc 0.2894416E+01 3,-1 11 3 -1 -1.435866 0.462575 -0.777460 Rho 0.3398340E+00 |GRAD(Rho)| 0.2519001E-16 GRAD(Rho)x 0.1550367E-16 GRAD(Rho)y -0.2602271E-17 GRAD(Rho)z 0.1968250E-16 Laplacian -0.1645983E+01 (-1/4)Del**2(Rho)) 0.4114957E+00 Diamond 0.6258618E+01 Metallicity -0.6928396E+01 Ellipticity 0.1128076E-01 Gb(Abramov) 0.2008370E+00 Vb(Abramov) -0.8131698E+00 Hb(Abramov) -0.6123327E+00 Ex_ueg -0.1751490E+00 Ec_ueg -0.2161463E-01 Delta_ex 0.1675662E+00 Delta_ec 0.5788880E-01 Delta_et -0.1406659E+01 Pxc 0.8103261E+01 Qxc 0.2894622E+01 3,-1 12 3 -1 0.017177 -0.277819 0.712973 Rho 0.1545850E+00 |GRAD(Rho)| 0.4625796E-13 GRAD(Rho)x -0.2720920E-13 GRAD(Rho)y 0.2887760E-13 GRAD(Rho)z 0.2378114E-13 Laplacian 0.9009936E+00 (-1/4)Del**2(Rho)) -0.2252484E+00 Diamond 0.2198613E+01 Metallicity 0.3405416E+01 Ellipticity 0.1968025E-02 Gb(Abramov) 0.2780097E+00 Vb(Abramov) -0.3307710E+00 Hb(Abramov) -0.5276128E-01 Ex_ueg -0.6127378E-01 Ec_ueg -0.8737660E-02 Delta_ex -0.1004020E+00 Delta_ec 0.2790896E-01 Delta_et -0.3856298E+00 Pxc 0.7012607E+01 Qxc -0.3597483E+01 3,-1 13 3 -1 -0.143166 0.729168 1.161291 Rho 0.1102202E+00 |GRAD(Rho)| 0.8118536E-16 GRAD(Rho)x 0.4208964E-16 GRAD(Rho)y 0.3334478E-16 GRAD(Rho)z 0.6089049E-16 Laplacian 0.4888344E+00 (-1/4)Del**2(Rho)) -0.1222086E+00 Diamond 0.7993415E+00 Metallicity 0.3571796E+01 Ellipticity 0.5937479E-01 Gb(Abramov) 0.1542231E+00 Vb(Abramov) -0.1862376E+00 Hb(Abramov) -0.3201450E-01 Ex_ueg -0.3903012E-01 Ec_ueg -0.5948208E-02 Delta_ex -0.5047548E-01 Delta_ec 0.1644098E-01 Delta_et -0.2125498E+00 Pxc 0.6561661E+01 Qxc -0.3070101E+01 3,-1 1 2 3 4 5 6 13 12 8 9 10 11 1 1 1 1 2 5 2 3 4 5 6 7 1.749793 1.608943 1.603350 1.749712 0.975353 0.975287 1.750350 1.608963 1.603375 1.750272 0.975425 0.975360 21 20 21 23 16 16 1 2 3 4 5 6 7 Si O O O O H H 1.5579 -0.9036 -1.1798 -1.1882 -0.9036 0.3086 0.3088 2.5079 1.8595 1.8831 1.8871 1.8595 0.5832 0.5830 7.3412 5.0128 5.2763 5.2813 5.0129 0.1082 0.1082 0.5930 0.0312 0.0204 0.0198 0.0312 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 Si O O O O H H 1.708939 -0.682418 -1.213629 -1.221782 -0.682461 0.045692 0.045660 1.497543 -0.894134 -1.242071 -1.213728 -0.894192 0.373201 0.373381 1.986587 -0.989878 -1.326862 -1.312525 -1.103998 0.343078 0.403599 5.26325871 2.54742367 -14.08044267 15.24631514 3.28374978 4.26786228 13.44244367 8.93000930 -0.67781253 -12.21375909 -29.1589 36.9760 6.6456 -54.5668 -10.4622 -50.5662 Mar04-2024 03:46:48 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 0 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Mar04-2024 03:46:49 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 03:46:50 Nodes: 1 Procs: 1 Mar04-2024 03:46:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 03:46:51 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -1.83353500 -1.85754284 -1.85803909 -1.85825201 -1.85827362 GEOMETRY CONVERGED