ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:06 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.04 0.69 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 03:44:06 Nodes: 1 Procs: 1 Mar04-2024 03:44:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:07 Silicon (TZP, 1s frozen) 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 0.02 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 Mar04-2024 03:44:06 Nodes: 1 Procs: 1 Mar04-2024 03:44:07 Nodes: 1 Procs: 1 0 Mar04-2024 03:44:07 Nodes: 1 Procs: 1 Mar04-2024 03:44:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:09 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 92.08309999999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1/rA:5nSiO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9133,.9133,.9133;-.9133,.9133,-.9133;.9133,-.9133,-.9133;-.9133,-.9133,.9133; 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 03:44:07 1 1 Silicon TZP 1s t21.O ADF 2019 Mar04-2024 03:44:08 1 1 Oxygen TZP 1s 1 1 -1.67699611 0.08591556 0.00100000 F 0.07684521 0.00066667 F 0.08591556 0.07684521 0.05227274 0.01000000 F 0.04675416 0.00666667 F Cartesian 92.08309999999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1/rA:5nSiO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9655,.9655,.9655;-.9655,.9655,-.9655;.9655,-.9655,-.9655;-.9655,-.9655,.9655; 2 2 -1.70617422 0.00707294 0.00100000 F 0.00632623 0.00066667 F 0.00707294 0.00632623 0.00468936 0.01000000 T 0.00419429 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1/rA:5nSiO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9702,.9702,.9702;-.9702,.9702,-.9702;.9702,-.9702,-.9702;-.9702,-.9702,.9702; 3 3 -1.70658627 0.00171825 0.00100000 F 0.00153685 0.00066667 F 0.00171825 0.00153685 0.00150475 0.01000000 T 0.00134589 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1/rA:5nSiO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9717,.9717,.9717;-.9717,.9717,-.9717;.9717,-.9717,-.9717;-.9717,-.9717,.9717; 4 4 CONVERGED -1.70665411 0.00005405 0.00100000 T 0.00004834 0.00066667 T 0.00005405 0.00004834 0.00004887 0.01000000 T 0.00004371 0.00666667 T T(D) -4 Si O O O O 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 35.25 5.16 42.72 0.292895 269.232 269.232 374.825 374.825 374.825 719.945 780.609 780.609 780.609 Si O O O O -0.000 0.000 0.000 0.306 -0.387 0.081 -0.306 -0.387 -0.081 0.306 0.387 -0.081 -0.306 0.387 0.081 -0.000 -0.000 -0.000 0.270 0.130 -0.400 -0.270 0.130 0.400 0.270 -0.130 0.400 -0.270 -0.130 -0.400 0.114 0.118 -0.384 -0.237 -0.242 0.331 -0.404 0.139 0.165 0.138 -0.402 0.171 0.304 0.299 0.004 -0.258 0.327 0.024 0.361 -0.308 0.038 -0.101 0.022 -0.423 -0.135 0.056 0.402 0.326 -0.342 -0.059 0.308 0.230 0.162 0.142 0.231 0.309 -0.183 -0.432 -0.016 -0.411 -0.204 -0.125 -0.086 0.002 -0.451 0.000 0.000 -0.000 0.289 0.289 0.289 -0.289 0.289 -0.289 0.289 -0.289 -0.289 -0.289 -0.289 0.289 0.282 0.153 0.442 -0.388 -0.389 -0.387 -0.252 0.256 -0.251 0.142 -0.138 -0.136 0.006 0.005 -0.000 0.310 0.326 -0.310 -0.143 -0.143 -0.148 0.148 -0.143 0.143 -0.128 0.133 0.128 -0.419 -0.419 0.419 0.351 -0.410 -0.082 0.066 0.060 0.062 -0.300 0.299 -0.303 -0.373 0.372 0.375 -0.007 -0.013 0.009 269.232046 269.232046 374.825141 374.825141 374.825141 719.945077 780.608885 780.608885 780.608885 0.000000 0.000000 1113.878309 1113.880300 1113.879557 0.000000 2760.674422 2760.675258 2760.675027 0.000000 0.000000 104.651276 104.651464 104.651394 0.000000 540.165387 540.165550 540.165505 1.000000 298.150000 431.4796 431.4796 431.4796 T(D 298.15 39.468 20.950 7.337 67.755 0.889 0.889 8.186 9.963 2.981 2.981 10.872 16.834 92.08309999999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1/rA:5nSiO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9717,.9717,.9717;-.9717,.9717,-.9717;.9717,-.9717,-.9717;-.9717,-.9717,.9717; 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.000 0.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 0.000 6.000 6.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -134.398 -19.416 -7.266 3.004 9.687 12.818 45.421 53.608 65.029 121.905 310.635 905.133 -3.815 12.456 17.318 35.122 48.125 114.608 -2.414 16.952 34.930 40.447 119.771 -90.336 -18.169 -5.265 -3.658 1.697 8.127 11.606 18.822 21.337 24.888 35.294 42.122 53.906 69.271 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 E E E E E E T1 T1 T1 T1 T1 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 A1 T2 A1 T2 A1 T2 E T2 T1 T2 A1 T2 A1 T2 E A1 T1 E T2 T2 T2 T1 E T2 T1 T2 A1 E A1 T2 A1 T2 E T2 T1 A1 T2 T2 A1 A1 T2 1 1 2 2 3 3 1 4 1 5 4 6 5 7 2 6 2 3 8 9 10 3 4 11 4 12 7 5 8 13 9 14 6 15 5 10 16 17 11 12 18 2.00 6.00 2.00 6.00 2.00 6.00 4.00 6.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -134.3984 -90.3359 -19.4163 -18.1687 -7.2656 -5.2647 -3.8154 -3.6578 -2.4139 1.6974 3.0043 8.1271 9.6873 11.6058 12.4555 12.8180 16.9517 17.3179 18.8219 21.3370 24.8885 34.9295 35.1216 35.2944 40.4467 42.1219 45.4206 48.1250 53.6080 53.9057 65.0287 69.2711 114.6079 119.6592 119.7707 121.9055 132.1341 241.1252 310.6346 905.1330 907.4317 0.00000000012727 0.00002905215622 0.00001645168824 1 2 3 4 5 14 8 8 8 8 0.000000 0.000000 0.000000 0.971729 0.971729 0.971729 -0.971729 0.971729 -0.971729 0.971729 -0.971729 -0.971729 -0.971729 -0.971729 0.971729 1 3 -3 0.000000 0.000000 0.000000 Rho 0.1943431E+04 3,-3 2 3 -3 0.971729 0.971729 0.971729 Rho 0.3187214E+03 3,-3 3 3 -3 -0.971729 0.971729 -0.971729 Rho 0.3187214E+03 3,-3 4 3 -3 0.971729 -0.971729 -0.971729 Rho 0.3187214E+03 3,-3 5 3 -3 -0.971729 -0.971729 0.971729 Rho 0.3187214E+03 3,-3 6 3 -1 -0.399891 -0.399891 0.399891 Rho 0.1291222E+00 |GRAD(Rho)| 0.3826616E-15 GRAD(Rho)x 0.2064919E-15 GRAD(Rho)y 0.2062751E-15 GRAD(Rho)z -0.2474703E-15 Laplacian 0.6579754E+00 (-1/4)Del**2(Rho)) -0.1644939E+00 Diamond 0.1279316E+01 Metallicity 0.3454658E+01 Ellipticity 0.8881784E-15 Gb(Abramov) 0.2043743E+00 Vb(Abramov) -0.2442546E+00 Hb(Abramov) -0.3988039E-01 Ex_ueg -0.4820066E-01 Ec_ueg -0.7120754E-02 Delta_ex -0.7014454E-01 Delta_ec 0.2091167E-01 Delta_et -0.2787615E+00 Pxc 0.6769040E+01 Qxc -0.3354325E+01 3,-1 7 3 -1 -0.399891 0.399891 -0.399891 Rho 0.1291222E+00 |GRAD(Rho)| 0.1259238E-13 GRAD(Rho)x 0.6947072E-14 GRAD(Rho)y -0.7412305E-14 GRAD(Rho)z 0.7440691E-14 Laplacian 0.6579754E+00 (-1/4)Del**2(Rho)) -0.1644939E+00 Diamond 0.1279316E+01 Metallicity 0.3454658E+01 Ellipticity 0.1776357E-14 Gb(Abramov) 0.2043743E+00 Vb(Abramov) -0.2442546E+00 Hb(Abramov) -0.3988039E-01 Ex_ueg -0.4820066E-01 Ec_ueg -0.7120754E-02 Delta_ex -0.7014454E-01 Delta_ec 0.2091167E-01 Delta_et -0.2787615E+00 Pxc 0.6769040E+01 Qxc -0.3354325E+01 3,-1 8 3 -1 0.399891 0.399891 0.399891 Rho 0.1291222E+00 |GRAD(Rho)| 0.2300639E-12 GRAD(Rho)x -0.1328384E-12 GRAD(Rho)y -0.1328321E-12 GRAD(Rho)z -0.1328119E-12 Laplacian 0.6579754E+00 (-1/4)Del**2(Rho)) -0.1644939E+00 Diamond 0.1279316E+01 Metallicity 0.3454658E+01 Ellipticity 0.1776357E-14 Gb(Abramov) 0.2043743E+00 Vb(Abramov) -0.2442546E+00 Hb(Abramov) -0.3988039E-01 Ex_ueg -0.4820066E-01 Ec_ueg -0.7120754E-02 Delta_ex -0.7014454E-01 Delta_ec 0.2091167E-01 Delta_et -0.2787615E+00 Pxc 0.6769040E+01 Qxc -0.3354325E+01 3,-1 9 3 -1 0.399891 -0.399891 -0.399891 Rho 0.1291222E+00 |GRAD(Rho)| 0.1268633E-13 GRAD(Rho)x -0.7514718E-14 GRAD(Rho)y 0.7555487E-14 GRAD(Rho)z 0.6883783E-14 Laplacian 0.6579754E+00 (-1/4)Del**2(Rho)) -0.1644939E+00 Diamond 0.1279316E+01 Metallicity 0.3454658E+01 Ellipticity 0.1554312E-14 Gb(Abramov) 0.2043743E+00 Vb(Abramov) -0.2442546E+00 Hb(Abramov) -0.3988039E-01 Ex_ueg -0.4820066E-01 Ec_ueg -0.7120754E-02 Delta_ex -0.7014454E-01 Delta_ec 0.2091167E-01 Delta_et -0.2787615E+00 Pxc 0.6769040E+01 Qxc -0.3354325E+01 3,-1 1 2 3 4 8 7 9 6 1 1 1 1 2 3 4 5 1.683085 1.683085 1.683085 1.683085 1.683085 1.683085 1.683086 1.683086 21 21 21 21 1 2 3 4 5 Si O O O O 1.2507 -1.3127 -1.3127 -1.3127 -1.3127 2.5827 1.8789 1.8789 1.8789 1.8789 7.5891 5.4184 5.4184 5.4184 5.4184 0.5775 0.0154 0.0154 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 Si O O O O 1.650781 -1.412695 -1.412695 -1.412695 -1.412695 1.625361 -1.406340 -1.406340 -1.406340 -1.406340 1.450920 -1.362730 -1.362730 -1.362730 -1.362730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -21.1321 26.9730 44.9104 -58.8188 -38.3729 -46.4404 Mar04-2024 03:44:06 Nodes: 1 Procs: 1 Mar04-2024 03:44:07 Nodes: 1 Procs: 1 0 Mar04-2024 03:44:07 Nodes: 1 Procs: 1 Mar04-2024 03:44:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 03:44:09 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -1.67699611 -1.70617422 -1.70658627 -1.70665411 GEOMETRY CONVERGED