ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 17:13:36 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 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 17:13:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 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 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 0 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 17:13:38 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 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 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 0 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar13-2024 17:13:38 Nodes: 1 Procs: 1 Mar13-2024 17:13:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 17:13:39 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2763,.1855,.9208;.3989,1.5295,1.4882;.6168,-.8397,.32;-1.0079,-.3898,2.2289;-1.4158,.7834,-.0541;.9124,1.9967,.795;-1.6949,.2193,2.5745;-1.7557,.0877,-.657; 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 Mar13-2024 17:13:37 1 1 Silicon TZP 1s t21.O ADF 2019 Mar13-2024 17:13:38 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar13-2024 17:13:36 1 1 Hydrogen TZP 1 1 -1.87371083 0.13601454 0.00100000 F 0.05936574 0.00066667 F 0.13601454 0.05936574 0.08714104 0.01000000 F 0.04488912 0.00666667 F Cartesian 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2723,.1815,.9244;.4444,1.5922,1.4892;.6876,-.9268,.2788;-1.0488,-.4053,2.2923;-1.4587,.7838,-.1071;.9585,2.058,.8051;-1.734,.1925,2.6421;-1.7992,.0969,-.7084; 2 2 -1.89598300 0.03203290 0.00100000 F 0.01254937 0.00066667 F 0.03203290 0.01254937 0.01118239 0.01000000 F 0.00517337 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2714,.1788,.9204;.4482,1.5953,1.4929;.6805,-.9203,.2853;-1.0456,-.4095,2.2991;-1.4669,.7836,-.1164;.9647,2.0588,.808;-1.7304,.1918,2.6466;-1.8015,.0942,-.7196; 3 3 -1.89655828 0.01371681 0.00100000 F 0.00523037 0.00066667 F 0.01371681 0.00523037 0.00604521 0.01000000 T 0.00304998 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.268,.1728,.9178;.4465,1.5962,1.4962;.6782,-.9186,.2852;-1.045,-.4121,2.3034;-1.4717,.7857,-.1154;.9613,2.0567,.8076;-1.7268,.1971,2.6438;-1.797,.0949,-.7222; 4 4 -1.89668501 0.00156811 0.00100000 F 0.00079790 0.00066667 F 0.00156811 0.00079790 0.00431872 0.01000000 T 0.00195522 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2673,.1716,.9181;.4453,1.5967,1.498;.6784,-.919,.2826;-1.0453,-.4128,2.3043;-1.4744,.7865,-.1117;.9591,2.0545,.8066;-1.7256,.2006,2.6403;-1.7927,.0946,-.7218; 5 5 CONVERGED -1.89670203 0.00093710 0.00100000 T 0.00045261 0.00066667 T 0.00093710 0.00045261 0.00795943 0.01000000 T 0.00269322 0.00666667 T NOSYM -1 Si O O O O H H H 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 134.89 21.16 165.03 1.188177 106.187 195.772 221.804 289.737 300.250 345.405 350.384 359.823 697.054 751.212 762.059 866.784 885.488 893.820 1069.899 3686.715 3691.452 3692.749 Si O O O O H H H 0.000 -0.001 -0.001 0.021 0.005 -0.042 0.057 0.039 0.014 -0.036 0.001 -0.018 -0.034 -0.001 0.041 0.573 -0.385 0.110 -0.360 -0.199 -0.310 -0.359 -0.091 0.312 0.002 -0.008 -0.007 -0.055 0.032 -0.044 0.009 -0.046 0.067 0.007 -0.078 -0.033 0.070 0.096 -0.023 -0.191 0.122 -0.085 0.304 0.094 0.255 -0.660 -0.072 0.547 -0.005 0.008 0.002 -0.044 0.007 0.043 -0.021 0.022 -0.044 -0.000 0.013 0.006 0.008 -0.048 -0.051 0.536 -0.330 0.251 0.482 0.315 0.431 0.020 -0.105 0.007 -0.011 0.012 0.015 -0.162 0.102 -0.014 -0.153 -0.105 -0.001 0.198 -0.061 0.101 0.125 0.085 -0.096 0.380 -0.232 0.167 -0.409 -0.549 -0.241 0.213 0.117 -0.179 -0.026 0.013 0.014 0.032 0.058 -0.152 0.037 -0.002 0.138 -0.032 -0.155 -0.069 -0.053 0.076 0.080 0.264 -0.264 -0.192 0.245 -0.061 0.322 0.461 0.339 -0.484 -0.066 0.116 0.138 0.246 0.032 -0.046 -0.150 0.154 -0.035 -0.045 -0.191 0.016 0.081 -0.138 -0.188 -0.122 0.026 -0.327 -0.148 -0.419 0.226 0.017 -0.541 0.298 -0.199 -0.177 0.049 -0.024 -0.200 -0.134 0.221 0.265 -0.077 0.029 0.064 0.294 0.141 0.176 -0.141 -0.180 -0.383 -0.371 -0.016 0.064 0.207 -0.090 0.382 -0.252 0.169 -0.125 0.213 -0.170 0.226 -0.207 -0.065 0.000 -0.361 -0.313 -0.005 0.005 0.244 -0.021 0.217 -0.114 -0.109 -0.390 -0.068 0.359 -0.154 0.314 0.036 0.120 -0.115 0.099 0.026 -0.181 -0.345 -0.130 -0.168 0.197 0.119 0.192 0.165 -0.348 0.342 -0.159 0.302 -0.160 -0.280 -0.053 0.110 -0.119 -0.043 0.293 -0.096 0.278 -0.282 -0.168 -0.147 0.213 0.418 0.201 0.014 -0.018 -0.017 0.046 0.045 -0.084 0.239 -0.176 0.178 0.072 0.003 -0.207 0.020 -0.076 0.070 -0.394 0.475 -0.197 0.014 0.176 -0.273 -0.023 -0.088 -0.089 -0.001 0.008 0.005 -0.202 -0.155 0.348 0.196 -0.110 0.168 0.184 0.507 0.480 -0.157 -0.020 0.226 0.039 0.114 0.013 0.015 -0.005 0.033 0.000 -0.015 -0.031 0.018 -0.017 -0.025 -0.018 0.062 -0.034 -0.004 -0.026 -0.009 0.088 0.301 0.259 -0.189 -0.503 0.594 -0.274 0.272 -0.187 0.034 0.015 0.029 0.001 -0.017 -0.007 -0.052 0.042 0.022 0.013 -0.039 0.007 0.005 -0.065 -0.026 0.012 0.001 0.015 0.109 0.284 -0.357 -0.545 0.553 -0.403 0.037 0.049 -0.030 -0.025 -0.009 0.065 0.011 -0.028 -0.012 -0.021 0.020 0.017 0.001 -0.022 0.005 -0.259 -0.653 -0.569 -0.094 -0.213 0.271 -0.153 0.125 -0.072 0.243 -0.291 -0.181 0.016 0.060 0.035 -0.353 0.410 0.238 -0.041 0.033 0.030 -0.044 0.044 -0.019 -0.030 -0.043 -0.078 -0.159 -0.374 0.466 0.147 -0.185 0.121 -0.000 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.043 0.037 0.023 0.005 0.009 0.008 0.002 0.002 -0.002 0.684 -0.598 -0.349 -0.074 -0.153 -0.140 0.000 0.001 0.000 0.007 0.007 -0.009 -0.000 0.000 -0.000 0.009 -0.008 -0.005 0.021 0.040 0.038 -0.117 -0.107 0.153 -0.150 0.131 0.077 -0.322 -0.659 -0.604 -0.000 0.000 0.001 -0.033 -0.030 0.041 -0.000 0.000 0.000 0.002 -0.002 -0.001 0.005 0.009 0.009 0.519 0.472 -0.675 -0.036 0.032 0.019 -0.072 -0.148 -0.136 106.187080 195.771903 221.803552 289.737280 300.250224 345.405083 350.384096 359.823117 697.054439 751.212217 762.059339 866.784181 885.488060 893.820116 1069.899237 3686.715162 3691.451835 3692.749359 3090.576870 1626.192375 4396.633306 212.742373 519.607526 947.142985 1337.655346 767.049150 208.052921 2311.491124 1872.888810 782.221806 656.368468 334.681635 1776.563516 78.258744 94.039484 76.776834 82.260112 79.799534 244.436925 15.450283 39.105410 82.001603 117.480743 69.181556 36.351186 435.244150 357.749351 169.949138 145.682870 74.982528 476.432838 72.318686 87.013274 71.065383 1.000000 298.150000 446.1975 454.2933 469.9737 1 NOSYM 298.15 39.565 26.058 15.141 80.764 0.889 0.889 30.065 31.843 2.981 2.981 17.845 23.807 92.08309999999999 AuxInfo=1/0/N:2,4,5,3,1/E:(1,2,3)/CRV:4.1/rA:8nSiOO1OOHHH/rB:s1;s1;s1;s1;s2;s4;s5;/rC:-.2673,.1716,.9181;.4453,1.5967,1.498;.6784,-.919,.2826;-1.0453,-.4128,2.3043;-1.4744,.7865,-.1117;.9591,2.0545,.8066;-1.7256,.2006,2.6403;-1.7927,.0946,-.7218; 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 -11.478 -9.136 -8.772 -8.171 -7.429 -7.357 -6.984 -6.604 -5.484 -5.385 -0.490 0.662 0.743 1.180 2.244 2.501 3.979 4.786 4.943 5.250 A A A A A A A A A A A A A A A A A A A A 0.00000000012831 0.00003847606087 0.00003209067632 1 2 3 4 5 6 7 8 14 8 8 8 8 1 1 1 -0.267312 0.171590 0.918067 0.445289 1.596683 1.497962 0.678370 -0.918979 0.282598 -1.045326 -0.412808 2.304289 -1.474411 0.786486 -0.111705 0.959130 2.054547 0.806579 -1.725565 0.200584 2.640282 -1.792695 0.094643 -0.721759 1 3 -3 -0.267312 0.171590 0.918067 Rho 0.1943506E+04 3,-3 2 3 -3 0.445289 1.596683 1.497962 Rho 0.3185661E+03 3,-3 3 3 -3 0.678370 -0.918979 0.282598 Rho 0.3187977E+03 3,-3 4 3 -3 -1.045326 -0.412808 2.304289 Rho 0.3185640E+03 3,-3 5 3 -3 -1.474411 0.786486 -0.111705 Rho 0.3185874E+03 3,-3 6 3 -3 0.959130 2.054547 0.806579 Rho 0.4716188E+00 3,-3 7 3 -3 -1.725565 0.200584 2.640282 Rho 0.4723466E+00 3,-3 8 3 -3 -1.792695 0.094643 -0.721759 Rho 0.4715140E+00 3,-3 9 3 -1 -1.568721 0.062179 2.560774 Rho 0.3382880E+00 |GRAD(Rho)| 0.3108569E-15 GRAD(Rho)x -0.1139505E-15 GRAD(Rho)y -0.5342660E-16 GRAD(Rho)z -0.2842410E-15 Laplacian -0.1696078E+01 (-1/4)Del**2(Rho)) 0.4240195E+00 Diamond 0.6339920E+01 Metallicity -0.6672856E+01 Ellipticity 0.7030742E-02 Gb(Abramov) 0.1888905E+00 Vb(Abramov) -0.8018005E+00 Hb(Abramov) -0.6129100E+00 Ex_ueg -0.1740874E+00 Ec_ueg -0.2149927E-01 Delta_ex 0.1726071E+00 Delta_ec 0.5920435E-01 Delta_et -0.1437637E+01 Pxc 0.8097359E+01 Qxc 0.2915446E+01 3,-1 10 3 -1 0.031430 0.761002 1.138286 Rho 0.1258537E+00 |GRAD(Rho)| 0.1166664E-15 GRAD(Rho)x -0.1558415E-16 GRAD(Rho)y -0.8745443E-16 GRAD(Rho)z -0.7563005E-16 Laplacian 0.6075374E+00 (-1/4)Del**2(Rho)) -0.1518844E+00 Diamond 0.1209132E+01 Metallicity 0.3584955E+01 Ellipticity 0.6350160E-01 Gb(Abramov) 0.1920060E+00 Vb(Abramov) -0.2321276E+00 Hb(Abramov) -0.4012164E-01 Ex_ueg -0.4658076E-01 Ec_ueg -0.6916235E-02 Delta_ex -0.6518935E-01 Delta_ec 0.2084973E-01 Delta_et -0.2786213E+00 Pxc 0.6734988E+01 Qxc -0.3126628E+01 3,-1 11 3 -1 -0.600488 -0.048806 1.487994 Rho 0.1262875E+00 |GRAD(Rho)| 0.2076279E-14 GRAD(Rho)x 0.9014236E-15 GRAD(Rho)y 0.2656455E-15 GRAD(Rho)z -0.1851433E-14 Laplacian 0.6118297E+00 (-1/4)Del**2(Rho)) -0.1529574E+00 Diamond 0.1225067E+01 Metallicity 0.3580274E+01 Ellipticity 0.7423025E-01 Gb(Abramov) 0.1932432E+00 Vb(Abramov) -0.2335290E+00 Hb(Abramov) -0.4028578E-01 Ex_ueg -0.4679492E-01 Ec_ueg -0.6943332E-02 Delta_ex -0.6573014E-01 Delta_ec 0.2103419E-01 Delta_et -0.2813630E+00 Pxc 0.6739547E+01 Qxc -0.3124919E+01 3,-1 12 3 -1 -0.765832 0.407579 0.489732 Rho 0.1242005E+00 |GRAD(Rho)| 0.1210449E-12 GRAD(Rho)x 0.8754766E-13 GRAD(Rho)y -0.4460439E-13 GRAD(Rho)z 0.7069450E-13 Laplacian 0.5943010E+00 (-1/4)Del**2(Rho)) -0.1485752E+00 Diamond 0.1152003E+01 Metallicity 0.3584917E+01 Ellipticity 0.8234909E-01 Gb(Abramov) 0.1878218E+00 Vb(Abramov) -0.2270684E+00 Hb(Abramov) -0.3924656E-01 Ex_ueg -0.4576670E-01 Ec_ueg -0.6813062E-02 Delta_ex -0.6342450E-01 Delta_ec 0.2017522E-01 Delta_et -0.2684801E+00 Pxc 0.6717494E+01 Qxc -0.3143683E+01 3,-1 13 3 -1 -1.718125 0.250941 -0.580620 Rho 0.3384295E+00 |GRAD(Rho)| 0.2368685E-15 GRAD(Rho)x -0.1359221E-15 GRAD(Rho)y -0.1937317E-15 GRAD(Rho)z 0.9994989E-17 Laplacian -0.1707324E+01 (-1/4)Del**2(Rho)) 0.4268311E+00 Diamond 0.6358607E+01 Metallicity -0.6633521E+01 Ellipticity 0.8573346E-02 Gb(Abramov) 0.1873448E+00 Vb(Abramov) -0.8015206E+00 Hb(Abramov) -0.6141759E+00 Ex_ueg -0.1741844E+00 Ec_ueg -0.2150982E-01 Delta_ex 0.1738694E+00 Delta_ec 0.5943748E-01 Delta_et -0.1444151E+01 Pxc 0.8097901E+01 Qxc 0.2925248E+01 3,-1 14 3 -1 0.128133 -0.284909 0.652993 Rho 0.1668573E+00 |GRAD(Rho)| 0.5425568E-12 GRAD(Rho)x -0.3177980E-12 GRAD(Rho)y 0.3761565E-12 GRAD(Rho)z 0.2277687E-12 Laplacian 0.1030817E+01 (-1/4)Del**2(Rho)) -0.2577042E+00 Diamond 0.2742333E+01 Metallicity 0.3380703E+01 Ellipticity 0.1026934E-01 Gb(Abramov) 0.3170063E+00 Vb(Abramov) -0.3763084E+00 Hb(Abramov) -0.5930213E-01 Ex_ueg -0.6784407E-01 Ec_ueg -0.9531215E-02 Delta_ex -0.1168408E+00 Delta_ec 0.3114413E-01 Delta_et -0.4356213E+00 Pxc 0.7118092E+01 Qxc -0.3751615E+01 3,-1 15 3 -1 0.840460 1.947477 0.962657 Rho 0.3383123E+00 |GRAD(Rho)| 0.1363603E-12 GRAD(Rho)x -0.5854879E-13 GRAD(Rho)y -0.4888363E-13 GRAD(Rho)z 0.1130334E-12 Laplacian -0.1704772E+01 (-1/4)Del**2(Rho)) 0.4261929E+00 Diamond 0.6357298E+01 Metallicity -0.6639622E+01 Ellipticity 0.7588946E-02 Gb(Abramov) 0.1874980E+00 Vb(Abramov) -0.8011889E+00 Hb(Abramov) -0.6136909E+00 Ex_ueg -0.1741040E+00 Ec_ueg -0.2150109E-01 Delta_ex 0.1735495E+00 Delta_ec 0.5941363E-01 Delta_et -0.1443119E+01 Pxc 0.8097452E+01 Qxc 0.2921038E+01 3,-1 1 2 3 4 5 6 7 10 14 11 12 15 9 13 1 1 1 1 2 4 5 2 3 4 5 6 7 8 1.695572 1.577174 1.693647 1.701651 0.975542 0.975637 0.975765 1.696270 1.577175 1.694674 1.702231 0.975681 0.975778 0.975891 21 19 21 23 17 18 17 1 2 3 4 5 6 7 8 Si O O O O H H H 1.6819 -0.8492 -1.1021 -0.8518 -0.8463 0.3251 0.3255 0.3168 2.4806 1.8569 1.8893 1.8581 1.8557 0.5749 0.5744 0.5825 7.2429 4.9618 5.1896 4.9630 4.9597 0.0999 0.1001 0.1006 0.5946 0.0305 0.0232 0.0308 0.0309 0.0000 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 Si O O O O H H H 1.760953 -0.619435 -1.138693 -0.625659 -0.624545 0.083084 0.085592 0.078703 1.486438 -0.822215 -1.129839 -0.865531 -0.818182 0.372045 0.415718 0.361566 0.531405 -0.655049 -0.868283 -0.592123 -0.630592 0.426113 0.376042 0.412488 -2.05379919 2.76851771 -4.57562790 5.72880024 4.85167084 6.27328670 -1.77697095 -2.48489578 1.73360053 -2.36677506 -33.3237 39.4803 -2.5487 -51.9200 -3.2998 -51.6119 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 0 Mar13-2024 17:13:36 Nodes: 1 Procs: 1 Mar13-2024 17:13:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar13-2024 17:13:38 Nodes: 1 Procs: 1 Mar13-2024 17:13:38 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 17:13:39 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -1.87371083 -1.89598300 -1.89655828 -1.89668501 -1.89670203 GEOMETRY CONVERGED