ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.40 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 03:44:52 Nodes: 1 Procs: 1 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 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 03:44:52 Nodes: 1 Procs: 1 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 0 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:54 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 03:44:52 Nodes: 1 Procs: 1 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 0 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 03:44:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2846,.1787,.9966;.448,1.4491,1.4726;.6262,-.8808,.3344;-1.2806,-.4142,2.0201;-1.2561,.8057,-.2752;-1.7692,.0564,-.6358; 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 03:44:54 1 1 Silicon TZP 1s t21.O ADF 2019 Mar04-2024 03:44:54 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar04-2024 03:44:53 1 1 Hydrogen TZP 1 1 -1.76597521 0.13895207 0.00100000 F 0.07122684 0.00066667 F 0.13895207 0.07122684 0.08472978 0.01000000 F 0.04415311 0.00666667 F Cartesian 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2808,.1826,.9998;.5022,1.5339,1.5104;.6874,-.9466,.298;-1.3379,-.4504,2.0892;-1.2884,.8116,-.3119;-1.7989,.0637,-.6727; 2 2 -1.79261844 0.01449474 0.00100000 F 0.00607632 0.00066667 F 0.01449474 0.00607632 0.00899744 0.01000000 T 0.00534532 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.281,.1805,.9999;.5017,1.5314,1.5112;.694,-.95,.3055;-1.3316,-.4531,2.0977;-1.2949,.8177,-.3209;-1.8045,.0683,-.6806; 3 3 -1.79285457 0.01010748 0.00100000 F 0.00426786 0.00066667 F 0.01010748 0.00426786 0.00658453 0.01000000 T 0.00315227 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2762,.1777,1.0053;.5016,1.5323,1.5113;.6967,-.9522,.3062;-1.3318,-.4542,2.1001;-1.2995,.8224,-.3275;-1.807,.0688,-.6827; 4 4 -1.79298585 0.00447585 0.00100000 F 0.00182418 0.00066667 F 0.00447585 0.00182418 0.00355648 0.01000000 T 0.00200144 0.00666667 T Cartesian 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2746,.1781,1.0088;.5038,1.5315,1.5124;.6937,-.9503,.305;-1.3319,-.4541,2.0994;-1.3026,.8241,-.3303;-1.8047,.0656,-.6826; 5 5 CONVERGED -1.79299714 0.00096912 0.00100000 T 0.00047608 0.00066667 T 0.00096912 0.00047608 0.00288386 0.01000000 T 0.00139191 0.00666667 T NOSYM -3 Si O O O O H 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 88.05 17.99 112.21 0.580342 55.810 265.902 285.989 359.479 372.936 379.355 549.456 779.011 839.663 885.600 915.327 3673.023 Si O O O O H 0.009 -0.002 -0.007 0.023 -0.006 -0.019 0.055 0.006 0.042 -0.039 -0.009 -0.058 -0.008 0.000 0.007 -0.730 0.178 0.652 -0.024 -0.042 -0.014 -0.199 0.165 -0.295 -0.045 -0.219 0.236 0.152 -0.280 0.022 0.136 0.366 0.078 -0.052 0.641 -0.254 0.007 -0.001 -0.004 0.208 -0.055 -0.168 0.197 0.044 0.181 -0.181 -0.030 -0.207 -0.274 0.054 0.234 0.590 -0.169 -0.516 -0.136 -0.201 -0.112 -0.107 -0.251 -0.031 0.350 0.142 0.007 0.020 0.243 0.295 -0.008 0.184 -0.048 -0.266 0.527 -0.424 -0.283 0.043 0.270 0.375 -0.095 -0.375 -0.048 0.460 -0.060 -0.129 -0.378 0.185 0.297 -0.065 -0.223 0.002 0.030 -0.005 -0.181 0.245 -0.231 0.261 -0.208 0.293 -0.048 -0.040 0.424 0.385 -0.208 0.049 -0.268 0.034 -0.350 -0.199 -0.089 -0.188 0.260 -0.147 0.334 0.027 0.085 0.009 0.033 -0.060 -0.053 -0.068 -0.034 0.040 -0.428 0.263 -0.558 -0.298 0.067 -0.345 0.109 -0.079 0.145 -0.254 -0.431 -0.168 -0.306 0.360 0.226 0.338 0.202 -0.344 0.020 0.019 0.017 0.177 -0.197 0.253 -0.004 -0.044 0.008 0.046 0.067 0.033 -0.045 0.036 0.019 0.032 0.018 -0.050 0.003 -0.081 0.026 -0.456 0.566 -0.669 -0.416 0.101 0.367 0.002 -0.000 -0.001 0.344 -0.399 -0.252 0.377 0.223 -0.386 0.003 0.001 -0.003 0.009 -0.012 0.014 -0.107 -0.256 -0.051 0.141 0.257 0.088 -0.069 0.095 0.063 0.090 0.055 -0.078 -0.001 0.073 -0.021 0.406 -0.512 0.599 0.000 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.033 0.047 0.023 -0.520 -0.767 -0.370 55.809687 265.901881 285.989085 359.479457 372.935538 379.354899 549.455612 779.011428 839.663434 885.599621 915.327417 3673.023313 9327.376946 133.947787 152.882694 1160.296442 940.782200 1187.399379 2304.748170 655.967594 657.953172 2493.726003 2312.783390 6.194805 130.480973 8.927606 10.959377 104.549295 87.942930 112.906926 317.419909 128.086773 138.477207 553.559395 530.627191 5.703342 1.000000 298.150000 437.2992 441.7544 446.7025 1 NOSYM 298.15 39.501 25.959 12.181 77.641 0.889 0.889 15.387 17.164 2.981 2.981 13.422 19.384 92.08309999999999 AuxInfo=1/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1/rA:6nSiO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2746,.1781,1.0088;.5038,1.5315,1.5124;.6937,-.9503,.305;-1.3319,-.4541,2.0994;-1.3026,.8241,-.3303;-1.8047,.0656,-.6826; 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 -6.589 -6.255 -5.646 -5.249 -4.495 -4.345 -4.333 -3.650 -3.467 -3.014 0.510 1.438 1.543 1.549 4.622 6.454 7.292 7.727 7.767 8.892 A A A A A A A A A A A A A A A A A A A A 0.00000000012773 0.00003101316319 0.00002128169301 1 2 3 4 5 6 14 8 8 8 8 1 -0.274614 0.178051 1.008815 0.503805 1.531455 1.512420 0.693685 -0.950293 0.305001 -1.331945 -0.454056 2.099418 -1.302557 0.824067 -0.330297 -1.804662 0.065630 -0.682620 1 3 -3 -0.274614 0.178051 1.008815 Rho 0.1943511E+04 3,-3 2 3 -3 0.503805 1.531455 1.512420 Rho 0.3187141E+03 3,-3 3 3 -3 0.693685 -0.950293 0.305001 Rho 0.3187283E+03 3,-3 4 3 -3 -1.331945 -0.454056 2.099418 Rho 0.3187288E+03 3,-3 5 3 -3 -1.302557 0.824067 -0.330297 Rho 0.3186844E+03 3,-3 6 3 -3 -1.804662 0.065630 -0.682620 Rho 0.4861819E+00 3,-3 7 3 -1 -1.685729 0.243557 -0.598698 Rho 0.3397927E+00 |GRAD(Rho)| 0.1633132E-14 GRAD(Rho)x -0.9905745E-15 GRAD(Rho)y 0.7352729E-15 GRAD(Rho)z 0.1070167E-14 Laplacian -0.1578498E+01 (-1/4)Del**2(Rho)) 0.3946246E+00 Diamond 0.6127859E+01 Metallicity -0.7223134E+01 Ellipticity 0.1089465E-01 Gb(Abramov) 0.2119880E+00 Vb(Abramov) -0.8186006E+00 Hb(Abramov) -0.6066126E+00 Ex_ueg -0.1751205E+00 Ec_ueg -0.2161154E-01 Delta_ex 0.1602641E+00 Delta_ec 0.5627288E-01 Delta_et -0.1364458E+01 Pxc 0.8103103E+01 Qxc 0.2847982E+01 3,-1 8 3 -1 0.124792 -0.288229 0.714998 Rho 0.1417419E+00 |GRAD(Rho)| 0.3672145E-13 GRAD(Rho)x -0.2078894E-13 GRAD(Rho)y 0.2504578E-13 GRAD(Rho)z 0.1699982E-13 Laplacian 0.7721005E+00 (-1/4)Del**2(Rho)) -0.1930251E+00 Diamond 0.1691924E+01 Metallicity 0.3439031E+01 Ellipticity 0.1703261E-01 Gb(Abramov) 0.2393200E+00 Vb(Abramov) -0.2856149E+00 Hb(Abramov) -0.4629487E-01 Ex_ueg -0.5458197E-01 Ec_ueg -0.7916987E-02 Delta_ex -0.8424681E-01 Delta_ec 0.2427947E-01 Delta_et -0.3299544E+00 Pxc 0.6894285E+01 Qxc -0.3469878E+01 3,-1 9 3 -1 0.046610 0.739685 1.215771 Rho 0.1432427E+00 |GRAD(Rho)| 0.1548865E-15 GRAD(Rho)x -0.8134444E-16 GRAD(Rho)y -0.1154352E-15 GRAD(Rho)z -0.6362088E-16 Laplacian 0.7849901E+00 (-1/4)Del**2(Rho)) -0.1962475E+00 Diamond 0.1750219E+01 Metallicity 0.3442468E+01 Ellipticity 0.9259136E-02 Gb(Abramov) 0.2434277E+00 Vb(Abramov) -0.2906078E+00 Hb(Abramov) -0.4718014E-01 Ex_ueg -0.5535393E-01 Ec_ueg -0.8012364E-02 Delta_ex -0.8595011E-01 Delta_ec 0.2478063E-01 Delta_et -0.3377061E+00 Pxc 0.6908565E+01 Qxc -0.3468439E+01 3,-1 10 3 -1 -0.714337 -0.082650 1.458326 Rho 0.1416706E+00 |GRAD(Rho)| 0.5933449E-13 GRAD(Rho)x 0.3758879E-13 GRAD(Rho)y 0.2274545E-13 GRAD(Rho)z -0.3987868E-13 Laplacian 0.7712509E+00 (-1/4)Del**2(Rho)) -0.1928127E+00 Diamond 0.1688821E+01 Metallicity 0.3439936E+01 Ellipticity 0.1712009E-01 Gb(Abramov) 0.2390857E+00 Vb(Abramov) -0.2853587E+00 Hb(Abramov) -0.4627299E-01 Ex_ueg -0.5454539E-01 Ec_ueg -0.7912463E-02 Delta_ex -0.8414188E-01 Delta_ec 0.2425125E-01 Delta_et -0.3295321E+00 Pxc 0.6893604E+01 Qxc -0.3469590E+01 3,-1 11 3 -1 -0.698279 0.424145 0.462557 Rho 0.9553521E-01 |GRAD(Rho)| 0.2641028E-15 GRAD(Rho)x -0.1504842E-15 GRAD(Rho)y 0.9021992E-16 GRAD(Rho)z -0.1973960E-15 Laplacian 0.3845395E+00 (-1/4)Del**2(Rho)) -0.9613489E-01 Diamond 0.5061026E+00 Metallicity 0.3577761E+01 Ellipticity 0.5199887E-01 Gb(Abramov) 0.1214145E+00 Vb(Abramov) -0.1466942E+00 Hb(Abramov) -0.2527964E-01 Ex_ueg -0.3225544E-01 Ec_ueg -0.5055394E-02 Delta_ex -0.3805157E-01 Delta_ec 0.1256680E-01 Delta_et -0.1566375E+00 Pxc 0.6380402E+01 Qxc -0.3027943E+01 3,-1 1 2 3 4 5 9 8 10 11 7 1 1 1 1 5 2 3 4 5 6 1.640505 1.645028 1.645273 1.807547 0.975433 1.640519 1.645044 1.645289 1.808043 0.975482 22 21 21 22 15 1 2 3 4 5 6 Si O O O O H 1.3865 -1.2528 -1.2488 -1.2489 -0.9533 0.3173 2.5522 1.8820 1.8805 1.8805 1.8628 0.5706 7.4751 5.3535 5.3510 5.3511 5.0587 0.1122 0.5862 0.0173 0.0173 0.0173 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 Si O O O O H 1.672846 -1.315197 -1.319895 -1.319939 -0.734769 0.016954 1.549534 -1.308460 -1.326924 -1.327449 -0.950916 0.364215 1.695498 -1.407424 -1.309149 -1.350684 -0.857402 0.229160 1.65306267 -2.99699175 -17.01255635 17.35343336 9.09844103 0.27719793 10.52974496 1.88279530 -4.24843049 -10.98123633 -25.0144 32.4169 22.7666 -56.7736 -22.1855 -48.7899 Mar04-2024 03:44:52 Nodes: 1 Procs: 1 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 0 Mar04-2024 03:44:53 Nodes: 1 Procs: 1 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Mar04-2024 03:44:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 03:44:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -1.76597521 -1.79261844 -1.79285457 -1.79298585 -1.79299714 GEOMETRY CONVERGED