ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:39:22 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.06 1.36 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 Apr15-2024 10:39:22 Nodes: 1 Procs: 1 Apr15-2024 10:39:24 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:39:25 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 10:39:22 Nodes: 1 Procs: 1 Apr15-2024 10:39:24 Nodes: 1 Procs: 1 0 Apr15-2024 10:39:25 Nodes: 1 Procs: 1 Apr15-2024 10:39:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:39:28 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr15-2024 10:39:22 Nodes: 1 Procs: 1 Apr15-2024 10:39:24 Nodes: 1 Procs: 1 0 Apr15-2024 10:39:25 Nodes: 1 Procs: 1 Apr15-2024 10:39:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:39:28 Nodes: 1 Procs: 1 Apr15-2024 10:39:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:39:30 Silicon (TZP, 1s frozen) 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) 0.46 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 Apr15-2024 10:39:22 Nodes: 1 Procs: 1 Apr15-2024 10:39:24 Nodes: 1 Procs: 1 0 Apr15-2024 10:39:25 Nodes: 1 Procs: 1 Apr15-2024 10:39:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:39:28 Nodes: 1 Procs: 1 Apr15-2024 10:39:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:39:30 Nodes: 1 Procs: 1 Apr15-2024 10:39:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:39:31 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 784.7056000000003 AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;4;3;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1-1,2.1,3.1,4.1;;;;;;;;;;;;/rA:17nOOWTaOWO1O1O1O1O1O1OSiO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s4;s13;s14;s14;s14;/rC:-1.8812,.2219,-1.5432;1.1328,1.5182,-1.5432;-.748,1.747,-1.1901;-1.139,-1.5213,-1.1901;.7484,-1.7401,-1.5432;1.887,-.2257,-1.1901;-1.8302,-2.4234,.4799;3.2108,-.3746,-2.7085;3.0138,-.3733,.4799;-1.281,2.968,-2.7085;-1.1836,2.7967,.4799;-1.9299,-2.5933,-2.7085;0,0,.1819;0,0,1.9419;1.3075,-1.0153,2.5396;-1.533,-.6247,2.5396;.2255,1.64,2.5396;/R:/0/N:15,16,17,7,12,8,9,10,11,13,5,1,2,14,4,6,3/E:(1,2,3)(4,5)(6,7,8,9)(11,12)(16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 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.O ADF 2019 Apr15-2024 10:39:30 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 10:39:29 1 1 Tungsten TZP 4d t21.Ta ADF 2019 Apr15-2024 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AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;4;3;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.3;;;;;;;;;;;;;/rA:17nOOWTaOWO1O1O1O1O1O1O3Si3O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.1077,.2501,-1.0688;1.107,1.6213,-1.4403;-.8356,1.6612,-1.0634;-1.045,-1.5309,-.8989;1.0007,-1.8736,-1.0723;1.8528,-.1746,-1.068;-1.9031,-2.7896,.0634;2.624,-.2816,-2.6627;3.1804,-.1132,.0769;-1.2211,2.3491,-2.6533;-1.2599,2.914,.0883;-1.3492,-1.9693,-2.6287;.0626,.0854,.0652;-.0141,-.0191,2.0739;.6914,-1.4578,2.2857;-1.6181,.0395,2.2639;.8345,1.2893,2.496;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2)(3,4,5,6)(7,8)(12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1,4.3 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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 -5.735 -5.535 -5.393 -5.092 -4.826 -4.416 -4.385 -3.793 -3.776 -3.062 -1.582 -1.386 -1.037 -0.864 -0.513 -0.366 -0.028 0.052 0.064 0.726 A A A A A A A A A A A A A A A A A A A A 0.00000000027454 0.00017689857640 0.00013638375662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 73 14 -2.107685 0.250103 -1.068843 1.107017 1.621312 -1.440349 1.000716 -1.873641 -1.072272 -1.903091 -2.789605 0.063433 2.624020 -0.281586 -2.662702 3.180422 -0.113223 0.076949 -1.221103 2.349061 -2.653344 -1.259905 2.913961 0.088337 -1.349166 -1.969266 -2.628693 0.062646 0.085437 0.065194 0.691447 -1.457826 2.285692 -1.618057 0.039474 2.263906 0.834518 1.289299 2.495965 -0.835574 1.661196 -1.063386 1.852794 -0.174583 -1.068016 -1.045022 -1.530907 -0.898877 -0.014077 -0.019105 2.073904 1 3 -3 -2.107685 0.250103 -1.068843 Rho 0.3189322E+03 3,-3 2 3 -3 1.107017 1.621312 -1.440349 Rho 0.3189467E+03 3,-3 3 3 -3 1.000716 -1.873641 -1.072272 Rho 0.3189316E+03 3,-3 4 3 -3 -1.903091 -2.789605 0.063433 Rho 0.3191004E+03 3,-3 5 3 -3 2.624020 -0.281586 -2.662702 Rho 0.3191949E+03 3,-3 6 3 -3 3.180422 -0.113223 0.076949 Rho 0.3192538E+03 3,-3 7 3 -3 -1.221103 2.349061 -2.653344 Rho 0.3191943E+03 3,-3 8 3 -3 -1.259905 2.913961 0.088337 Rho 0.3192552E+03 3,-3 9 3 -3 -1.349166 -1.969266 -2.628693 Rho 0.3190877E+03 3,-3 10 3 -3 0.062646 0.085437 0.065194 Rho 0.3188941E+03 3,-3 11 3 -3 0.691447 -1.457826 2.285692 Rho 0.3187779E+03 3,-3 12 3 -3 -1.618057 0.039474 2.263906 Rho 0.3187798E+03 3,-3 13 3 -3 0.834518 1.289299 2.495965 Rho 0.3187635E+03 3,-3 14 3 -3 -0.835574 1.661196 -1.063386 Rho 0.4361416E+07 3,-3 15 3 -3 1.852794 -0.174583 -1.068016 Rho 0.4361416E+07 3,-3 16 3 -3 -1.045022 -1.530907 -0.898877 Rho 0.3882647E+07 3,-3 17 3 -3 -0.014077 -0.019105 2.073904 Rho 0.1943640E+04 3,-3 18 3 -1 0.031104 -1.697116 -0.985942 Rho 0.1003785E+00 |GRAD(Rho)| 0.8319612E-13 GRAD(Rho)x -0.4444944E-14 GRAD(Rho)y 0.1895400E-13 GRAD(Rho)z 0.8088624E-13 Laplacian 0.3981163E+00 (-1/4)Del**2(Rho)) -0.9952907E-01 Diamond 0.5062517E+00 Metallicity 0.3752646E+01 Ellipticity 0.6540355E-01 Gb(Abramov) 0.1286023E+00 Vb(Abramov) -0.1576755E+00 Hb(Abramov) -0.2907320E-01 Ex_ueg -0.3445396E-01 Ec_ueg -0.5347985E-02 Delta_ex -0.3898216E-01 Delta_ec 0.1136092E-01 Delta_et -0.1415620E+00 Pxc 0.6442420E+01 Qxc -0.3431251E+01 3,-1 19 3 +1 0.246788 -0.948684 -0.628920 Rho 0.3858077E-01 |GRAD(Rho)| 0.1432114E-13 GRAD(Rho)x -0.1343087E-13 GRAD(Rho)y -0.3725483E-14 GRAD(Rho)z -0.3290554E-14 Laplacian 0.1502505E+00 (-1/4)Del**2(Rho)) -0.3756263E-01 Diamond 0.2419076E-01 Metallicity 0.2020297E+01 Ellipticity -0.1966828E+01 Gb(Abramov) 0.3768970E-01 Vb(Abramov) -0.3781677E-01 Hb(Abramov) -0.1270702E-03 Ex_ueg -0.9628225E-02 Ec_ueg -0.1794139E-02 Delta_ex -0.9805761E-02 Delta_ec 0.1293845E-02 Delta_et -0.1244325E-01 Pxc 0.5366489E+01 Qxc -0.7578774E+01 3,+1 20 3 +1 -0.969802 -0.115158 -0.628050 Rho 0.3850267E-01 |GRAD(Rho)| 0.5187090E-16 GRAD(Rho)x 0.2680863E-16 GRAD(Rho)y 0.3742414E-16 GRAD(Rho)z 0.2390234E-16 Laplacian 0.1497361E+00 (-1/4)Del**2(Rho)) -0.3743403E-01 Diamond 0.2405671E-01 Metallicity 0.2020403E+01 Ellipticity -0.1970228E+01 Gb(Abramov) 0.3756132E-01 Vb(Abramov) -0.3768862E-01 Hb(Abramov) -0.1272970E-03 Ex_ueg -0.9602247E-02 Ec_ueg -0.1789971E-02 Delta_ex -0.9767425E-02 Delta_ec 0.1291289E-02 Delta_et -0.1241644E-01 Pxc 0.5364470E+01 Qxc -0.7564088E+01 3,+1 21 3 -1 -0.468163 -0.689311 -0.397831 Rho 0.8053922E-01 |GRAD(Rho)| 0.8859025E-16 GRAD(Rho)x -0.2932428E-16 GRAD(Rho)y -0.6167077E-16 GRAD(Rho)z -0.5643611E-16 Laplacian 0.3230451E+00 (-1/4)Del**2(Rho)) -0.8076127E-01 Diamond 0.3058578E+00 Metallicity 0.3204023E+01 Ellipticity 0.1044441E+00 Gb(Abramov) 0.9696768E-01 Vb(Abramov) -0.1131741E+00 Hb(Abramov) -0.1620641E-01 Ex_ueg -0.2568788E-01 Ec_ueg -0.4162144E-02 Delta_ex -0.2987811E-01 Delta_ec 0.9294421E-02 Delta_et -0.1101836E+00 Pxc 0.6171790E+01 Qxc -0.3214629E+01 3,-1 22 3 -1 -1.590878 -0.588826 -0.984161 Rho 0.1005007E+00 |GRAD(Rho)| 0.9073160E-13 GRAD(Rho)x 0.1809683E-13 GRAD(Rho)y 0.4460570E-13 GRAD(Rho)z 0.7690942E-13 Laplacian 0.3987425E+00 (-1/4)Del**2(Rho)) -0.9968563E-01 Diamond 0.5080070E+00 Metallicity 0.3754361E+01 Ellipticity 0.6500067E-01 Gb(Abramov) 0.1288331E+00 Vb(Abramov) -0.1579805E+00 Hb(Abramov) -0.2914743E-01 Ex_ueg -0.3450993E-01 Ec_ueg -0.5355395E-02 Delta_ex -0.3905812E-01 Delta_ec 0.1138225E-01 Delta_et -0.1418704E+00 Pxc 0.6443956E+01 Qxc -0.3431494E+01 3,-1 23 3 -1 0.013379 0.018324 1.254777 Rho 0.5642364E-01 |GRAD(Rho)| 0.1468184E-15 GRAD(Rho)x 0.1414626E-18 GRAD(Rho)y -0.9537980E-18 GRAD(Rho)z -0.1468153E-15 Laplacian 0.1535240E+00 (-1/4)Del**2(Rho)) -0.3838100E-01 Diamond 0.7579294E-01 Metallicity 0.3725679E+01 Ellipticity 0.1331835E-01 Gb(Abramov) 0.4941988E-01 Vb(Abramov) -0.6045876E-01 Hb(Abramov) -0.1103888E-01 Ex_ueg -0.1598330E-01 Ec_ueg -0.2772909E-02 Delta_ex -0.1244475E-01 Delta_ec 0.3526769E-02 Delta_et -0.3795726E-01 Pxc 0.5764091E+01 Qxc -0.3528654E+01 3,-1 24 3 -1 -0.681688 0.005858 2.148362 Rho 0.1512548E+00 |GRAD(Rho)| 0.3110111E-11 GRAD(Rho)x 0.3091101E-11 GRAD(Rho)y -0.1688446E-12 GRAD(Rho)z -0.2989601E-12 Laplacian 0.8717324E+00 (-1/4)Del**2(Rho)) -0.2179331E+00 Diamond 0.2067735E+01 Metallicity 0.3394261E+01 Ellipticity 0.4372184E-01 Gb(Abramov) 0.2685757E+00 Vb(Abramov) -0.3192183E+00 Hb(Abramov) -0.5064259E-01 Ex_ueg -0.5952013E-01 Ec_ueg -0.8523887E-02 Delta_ex -0.9659975E-01 Delta_ec 0.2705677E-01 Delta_et -0.3722324E+00 Pxc 0.6982746E+01 Qxc -0.3570262E+01 3,-1 25 3 -1 -0.364439 0.838268 -0.474717 Rho 0.9259524E-01 |GRAD(Rho)| 0.2407410E-10 GRAD(Rho)x 0.1018464E-10 GRAD(Rho)y -0.1777863E-10 GRAD(Rho)z 0.1263944E-10 Laplacian 0.3458454E+00 (-1/4)Del**2(Rho)) -0.8646134E-01 Diamond 0.3819184E+00 Metallicity 0.3776119E+01 Ellipticity 0.5830871E-01 Gb(Abramov) 0.1120556E+00 Vb(Abramov) -0.1376499E+00 Hb(Abramov) -0.2559427E-01 Ex_ueg -0.3093879E-01 Ec_ueg -0.4878725E-02 Delta_ex -0.3291744E-01 Delta_ec 0.9466321E-02 Delta_et -0.1154027E+00 Pxc 0.6341572E+01 Qxc -0.3477321E+01 3,-1 26 3 +1 0.547313 0.802933 -0.754544 Rho 0.4356136E-01 |GRAD(Rho)| 0.6527942E-16 GRAD(Rho)x -0.5610422E-16 GRAD(Rho)y -0.1574267E-16 GRAD(Rho)z 0.2942597E-16 Laplacian 0.1823282E+00 (-1/4)Del**2(Rho)) -0.4558204E-01 Diamond 0.4560662E-01 Metallicity 0.2038270E+01 Ellipticity -0.5192103E+01 Gb(Abramov) 0.4587278E-01 Vb(Abramov) -0.4616352E-01 Hb(Abramov) -0.2907393E-03 Ex_ueg -0.1132019E-01 Ec_ueg -0.2062189E-02 Delta_ex -0.1289143E-01 Delta_ec 0.2568938E-02 Delta_et -0.2561959E-01 Pxc 0.5489404E+01 Qxc -0.5018195E+01 3,+1 27 3 -1 0.917110 -0.036646 -0.476797 Rho 0.9297340E-01 |GRAD(Rho)| 0.8560344E-12 GRAD(Rho)x 0.1109707E-12 GRAD(Rho)y -0.7881739E-12 GRAD(Rho)z -0.3150591E-12 Laplacian 0.3469957E+00 (-1/4)Del**2(Rho)) -0.8674893E-01 Diamond 0.3852822E+00 Metallicity 0.3789253E+01 Ellipticity 0.5858024E-01 Gb(Abramov) 0.1126182E+00 Vb(Abramov) -0.1384875E+00 Hb(Abramov) -0.2586929E-01 Ex_ueg -0.3110737E-01 Ec_ueg -0.4901409E-02 Delta_ex -0.3306206E-01 Delta_ec 0.9496142E-02 Delta_et -0.1158693E+00 Pxc 0.6346619E+01 Qxc -0.3481630E+01 3,-1 28 3 -1 1.445267 0.771464 -1.255130 Rho 0.1332037E+00 |GRAD(Rho)| 0.4128751E-14 GRAD(Rho)x -0.3607534E-14 GRAD(Rho)y 0.5462482E-15 GRAD(Rho)z -0.1932329E-14 Laplacian 0.4817958E+00 (-1/4)Del**2(Rho)) -0.1204489E+00 Diamond 0.8516212E+00 Metallicity 0.4969098E+01 Ellipticity 0.7813239E-01 Gb(Abramov) 0.1800531E+00 Vb(Abramov) -0.2396572E+00 Hb(Abramov) -0.5960413E-01 Ex_ueg -0.5024278E-01 Ec_ueg -0.7377145E-02 Delta_ex -0.5032254E-01 Delta_ec 0.1268968E-01 Delta_et -0.1661661E+00 Pxc 0.6810599E+01 Qxc -0.3965626E+01 3,-1 29 3 -1 -1.507278 -2.208949 -0.381694 Rho 0.2068966E+00 |GRAD(Rho)| 0.3797458E-15 GRAD(Rho)x 0.2764716E-16 GRAD(Rho)y 0.3711224E-15 GRAD(Rho)z 0.7556889E-16 Laplacian 0.7548692E+00 (-1/4)Del**2(Rho)) -0.1887173E+00 Diamond 0.2242672E+01 Metallicity 0.6606891E+01 Ellipticity 0.1619525E-01 Gb(Abramov) 0.3336173E+00 Vb(Abramov) -0.4785173E+00 Hb(Abramov) -0.1449000E+00 Ex_ueg -0.9037665E-01 Ec_ueg -0.1218087E-01 Delta_ex -0.8782615E-01 Delta_ec 0.1751022E-01 Delta_et -0.2410417E+00 Pxc 0.7419559E+01 Qxc -0.5015707E+01 3,-1 30 3 -1 -1.207235 -1.764604 -1.829669 Rho 0.2023584E+00 |GRAD(Rho)| 0.1473559E-15 GRAD(Rho)x -0.7663954E-16 GRAD(Rho)y 0.3718813E-16 GRAD(Rho)z -0.1202380E-15 Laplacian 0.7537835E+00 (-1/4)Del**2(Rho)) -0.1884459E+00 Diamond 0.2188554E+01 Metallicity 0.6376295E+01 Ellipticity 0.2763328E-01 Gb(Abramov) 0.3258950E+00 Vb(Abramov) -0.4633442E+00 Hb(Abramov) -0.1374491E+00 Ex_ueg -0.8774315E-01 Ec_ueg -0.1187599E-01 Delta_ex -0.8725686E-01 Delta_ec 0.1768815E-01 Delta_et -0.2434173E+00 Pxc 0.7388280E+01 Qxc -0.4933070E+01 3,-1 31 3 -1 0.280031 -0.617815 2.157278 Rho 0.1512021E+00 |GRAD(Rho)| 0.1252812E-14 GRAD(Rho)x -0.7492195E-15 GRAD(Rho)y 0.9906273E-15 GRAD(Rho)z -0.1639052E-15 Laplacian 0.8715100E+00 (-1/4)Del**2(Rho)) -0.2178775E+00 Diamond 0.2066695E+01 Metallicity 0.3393156E+01 Ellipticity 0.4458494E-01 Gb(Abramov) 0.2684670E+00 Vb(Abramov) -0.3190566E+00 Hb(Abramov) -0.5058955E-01 Ex_ueg -0.5949249E-01 Ec_ueg -0.8520510E-02 Delta_ex -0.9657066E-01 Delta_ec 0.2705822E-01 Delta_et -0.3722406E+00 Pxc 0.6982269E+01 Qxc -0.3568996E+01 3,-1 32 3 -1 1.387670 -1.075080 -1.065322 Rho 0.1619951E+00 |GRAD(Rho)| 0.1036624E-15 GRAD(Rho)x -0.5856047E-16 GRAD(Rho)y -0.8524540E-16 GRAD(Rho)z 0.7055467E-17 Laplacian 0.5855886E+00 (-1/4)Del**2(Rho)) -0.1463972E+00 Diamond 0.1306711E+01 Metallicity 0.5664874E+01 Ellipticity 0.7030443E-01 Gb(Abramov) 0.2358183E+00 Vb(Abramov) -0.3252395E+00 Hb(Abramov) -0.8942118E-01 Ex_ueg -0.6522100E-01 Ec_ueg -0.9215742E-02 Delta_ex -0.6413968E-01 Delta_ec 0.1465587E-01 Delta_et -0.1973078E+00 Pxc 0.7077130E+01 Qxc -0.4376383E+01 3,-1 33 3 -1 -1.040448 2.028571 -1.923362 Rho 0.2210208E+00 |GRAD(Rho)| 0.3666708E-13 GRAD(Rho)x -0.3466608E-13 GRAD(Rho)y 0.7037041E-14 GRAD(Rho)z -0.9654929E-14 Laplacian 0.8417607E+00 (-1/4)Del**2(Rho)) -0.2104402E+00 Diamond 0.2677017E+01 Metallicity 0.6614239E+01 Ellipticity 0.2813303E-01 Gb(Abramov) 0.3722770E+00 Vb(Abramov) -0.5341139E+00 Hb(Abramov) -0.1618369E+00 Ex_ueg -0.9869519E-01 Ec_ueg -0.1313701E-01 Delta_ex -0.9943351E-01 Delta_ec 0.1884358E-01 Delta_et -0.2592490E+00 Pxc 0.7512757E+01 Qxc -0.5276785E+01 3,-1 34 3 -1 -1.066156 2.340051 -0.440599 Rho 0.2336383E+00 |GRAD(Rho)| 0.3653284E-15 GRAD(Rho)x -0.1037581E-15 GRAD(Rho)y 0.2956619E-15 GRAD(Rho)z 0.1878380E-15 Laplacian 0.8374788E+00 (-1/4)Del**2(Rho)) -0.2093697E+00 Diamond 0.2879490E+01 Metallicity 0.7292551E+01 Ellipticity 0.3371589E-02 Gb(Abramov) 0.3940530E+00 Vb(Abramov) -0.5787363E+00 Hb(Abramov) -0.1846833E+00 Ex_ueg -0.1062781E+00 Ec_ueg -0.1400046E-01 Delta_ex -0.1005431E+00 Delta_ec 0.1876384E-01 Delta_et -0.2601453E+00 Pxc 0.7591046E+01 Qxc -0.5358346E+01 3,-1 35 3 -1 2.264221 -0.230759 -1.930546 Rho 0.2211049E+00 |GRAD(Rho)| 0.3569941E-15 GRAD(Rho)x 0.7047314E-18 GRAD(Rho)y 0.6652936E-16 GRAD(Rho)z 0.3507394E-15 Laplacian 0.8419137E+00 (-1/4)Del**2(Rho)) -0.2104784E+00 Diamond 0.2678962E+01 Metallicity 0.6617231E+01 Ellipticity 0.2821524E-01 Gb(Abramov) 0.3724497E+00 Vb(Abramov) -0.5344210E+00 Hb(Abramov) -0.1619713E+00 Ex_ueg -0.9874527E-01 Ec_ueg -0.1314274E-01 Delta_ex -0.9946277E-01 Delta_ec 0.1884741E-01 Delta_et -0.2593166E+00 Pxc 0.7513294E+01 Qxc -0.5277265E+01 3,-1 36 3 -1 2.572385 -0.141955 -0.448901 Rho 0.2334182E+00 |GRAD(Rho)| 0.3889816E-15 GRAD(Rho)x 0.1542820E-15 GRAD(Rho)y 0.1377276E-16 GRAD(Rho)z 0.3568109E-15 Laplacian 0.8366251E+00 (-1/4)Del**2(Rho)) -0.2091563E+00 Diamond 0.2873100E+01 Metallicity 0.7288534E+01 Ellipticity 0.3048214E-02 Gb(Abramov) 0.3935113E+00 Vb(Abramov) -0.5778663E+00 Hb(Abramov) -0.1843550E+00 Ex_ueg -0.1061446E+00 Ec_ueg -0.1398532E-01 Delta_ex -0.1004150E+00 Delta_ec 0.1874795E-01 Delta_et -0.2599060E+00 Pxc 0.7589718E+01 Qxc -0.5356051E+01 3,-1 37 3 -1 -1.504912 0.900648 -1.061355 Rho 0.1623094E+00 |GRAD(Rho)| 0.1928909E-15 GRAD(Rho)x 0.1718460E-16 GRAD(Rho)y -0.1921206E-15 GRAD(Rho)z 0.1119936E-17 Laplacian 0.5872711E+00 (-1/4)Del**2(Rho)) -0.1468178E+00 Diamond 0.1313399E+01 Metallicity 0.5666921E+01 Ellipticity 0.7045582E-01 Gb(Abramov) 0.2365460E+00 Vb(Abramov) -0.3262742E+00 Hb(Abramov) -0.8972820E-01 Ex_ueg -0.6538977E-01 Ec_ueg -0.9236091E-02 Delta_ex -0.6435381E-01 Delta_ec 0.1468882E-01 Delta_et -0.1977951E+00 Pxc 0.7079810E+01 Qxc -0.4381142E+01 3,-1 38 3 -1 0.339652 0.526271 2.244642 Rho 0.1513423E+00 |GRAD(Rho)| 0.5499353E-15 GRAD(Rho)x 0.3137588E-15 GRAD(Rho)y 0.4516462E-15 GRAD(Rho)z -0.9647407E-19 Laplacian 0.8734283E+00 (-1/4)Del**2(Rho)) -0.2183571E+00 Diamond 0.2074739E+01 Metallicity 0.3390937E+01 Ellipticity 0.4407096E-01 Gb(Abramov) 0.2689772E+00 Vb(Abramov) -0.3195974E+00 Hb(Abramov) -0.5062016E-01 Ex_ueg -0.5956605E-01 Ec_ueg -0.8529495E-02 Delta_ex -0.9681602E-01 Delta_ec 0.2713295E-01 Delta_et -0.3733713E+00 Pxc 0.6983537E+01 Qxc -0.3568209E+01 3,-1 39 3 -1 0.193161 1.626526 -1.253009 Rho 0.1333961E+00 |GRAD(Rho)| 0.4084384E-14 GRAD(Rho)x -0.4019165E-14 GRAD(Rho)y 0.3573064E-15 GRAD(Rho)z 0.6331199E-15 Laplacian 0.4830047E+00 (-1/4)Del**2(Rho)) -0.1207512E+00 Diamond 0.8554237E+00 Metallicity 0.4968597E+01 Ellipticity 0.7811667E-01 Gb(Abramov) 0.1804948E+00 Vb(Abramov) -0.2402384E+00 Hb(Abramov) -0.5974360E-01 Ex_ueg -0.5033955E-01 Ec_ueg -0.7389256E-02 Delta_ex -0.5046854E-01 Delta_ec 0.1272096E-01 Delta_et -0.1666215E+00 Pxc 0.6812532E+01 Qxc -0.3967354E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 22 39 28 33 34 25 18 29 30 21 32 35 36 27 23 31 24 38 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.899863 2.080899 1.979230 1.979913 1.774755 1.753837 2.136237 2.081484 1.801844 1.810228 2.183788 1.900750 1.774616 1.754225 2.134573 2.012891 1.616334 1.616256 1.615602 1.900109 2.081214 1.979726 1.980410 1.774825 1.753886 2.136720 2.081798 1.801881 1.810239 2.184179 1.900996 1.774687 1.754274 2.135057 2.012949 1.616373 1.616293 1.615645 23 25 23 23 22 21 25 25 22 21 25 23 22 21 25 25 20 20 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O W Ta O W O O O O O O O Si O O O -0.9895 -0.9905 2.2660 1.9752 -0.9899 2.2653 -0.9604 -0.8649 -0.8455 -0.8656 -0.8445 -0.9548 -1.1733 1.4359 -1.1497 -1.1476 -1.1660 1.9381 1.9389 2.1366 2.1604 1.9380 2.1368 1.9384 1.9491 1.9548 1.9490 1.9548 1.9366 1.9207 2.5510 1.8889 1.8891 1.8878 5.0198 5.0188 6.1403 6.1228 5.0204 6.1408 4.9963 4.8858 4.8576 4.8866 4.8566 4.9935 5.2119 7.4264 5.2411 5.2388 5.2590 0.0316 0.0328 3.4304 2.7120 0.0315 3.4306 0.0257 0.0300 0.0331 0.0300 0.0332 0.0247 0.0407 0.5867 0.0196 0.0197 0.0192 0.0000 0.0000 14.0266 14.0297 0.0000 14.0266 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 9 10 11 12 13 14 15 16 17 O O W Ta O W O O O O O O O Si O O O -1.011722 -1.001466 2.376533 2.219306 -1.012319 2.376492 -1.070623 -0.942446 -0.912245 -0.942966 -0.911558 -1.065630 -1.066090 1.658737 -1.228831 -1.227122 -1.238050 -0.874374 -0.848913 1.915084 1.833367 -0.876264 1.914716 -0.964754 -0.851418 -0.784464 -0.852172 -0.783614 -0.994349 -0.558072 1.459073 -1.244345 -1.242598 -1.246903 -0.877218 -0.893057 1.922535 1.846066 -0.884151 1.925641 -0.937551 -0.841567 -0.747451 -0.845481 -0.742969 -1.011093 -0.581921 1.153262 -1.157364 -1.159834 -1.167846 2.82551922 4.13898955 -7.01939777 8.62477469 19.71237583 -7.80034729 -2.45828890 13.57632204 -3.40040402 -33.28869787 -109.8293 129.1221 16.6531 -149.8558 -41.8330 -155.7428 Apr15-2024 10:39:22 Nodes: 1 Procs: 1 Apr15-2024 10:39:24 Nodes: 1 Procs: 1 0 Apr15-2024 10:39:25 Nodes: 1 Procs: 1 Apr15-2024 10:39:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:39:28 Nodes: 1 Procs: 1 Apr15-2024 10:39:29 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:39:30 Nodes: 1 Procs: 1 Apr15-2024 10:39:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 10:39:31 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -5.45283399 -5.63208459 -5.63665110 -5.69759402 -5.70916397 -5.71318660 -5.71637201 -5.71925217 -5.72101330 -5.72146381 -5.72195798 -5.72262046 -5.72284453 -5.72336858 -5.72348728 -5.72354369 -5.72353696 -5.72350864 -5.72346864 -5.72343087 -5.72332811 -5.72335378 -5.72336437 -5.72344098 -5.72350151 -5.72350928 -5.72352185 -5.72354833 -5.72344369 GEOMETRY CONVERGED