ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:51:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 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 05:51:36 Nodes: 1 Procs: 1 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:51:37 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 05:51:36 Nodes: 1 Procs: 1 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 0 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:51:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 0 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:51:38 Nodes: 1 Procs: 1 Mar04-2024 05:51:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:51:39 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) 0.46 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 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 0 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:51:38 Nodes: 1 Procs: 1 Mar04-2024 05:51:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 05:51:39 Nodes: 1 Procs: 1 Mar04-2024 05:51:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:51:41 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 523.8976999999999 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-4.006 -3.818 -3.558 -3.485 -3.155 -3.141 -2.474 -1.963 -1.945 -1.905 A A A A A A A A A A A A A A A A A A A A 0.00000000034991 0.00016824785734 0.00008271955800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 14 1 1 1 -1.898161 0.090208 -1.385757 1.027158 1.554224 -1.587470 0.886682 -1.745104 -1.495883 -1.481667 -2.466949 0.338225 2.992873 -0.213125 -2.580357 2.970086 -0.130996 0.158706 -1.447181 2.698269 -2.374059 -1.136706 2.568005 0.358038 -1.672202 -2.537125 -2.396874 0.084161 -0.023322 0.238388 1.061553 -1.103429 2.503243 -1.471731 -0.115529 2.443543 0.712030 1.538273 2.378777 -0.836156 1.684422 -1.109150 -1.004927 -1.616185 -1.087190 1.925911 -0.131989 -1.216660 0.083187 0.081447 1.893051 0.255156 2.273595 1.915336 0.670007 -1.555653 3.274043 -1.720075 0.545680 3.117008 1 3 -3 -1.898161 0.090208 -1.385757 Rho 0.3190728E+03 3,-3 2 3 -3 1.027158 1.554224 -1.587470 Rho 0.3190708E+03 3,-3 3 3 -3 0.886682 -1.745104 -1.495883 Rho 0.3190718E+03 3,-3 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3,-3 21 3 -1 -1.461893 -0.709308 -1.233299 Rho 0.1325510E+00 |GRAD(Rho)| 0.3949064E-15 GRAD(Rho)x -0.1468416E-16 GRAD(Rho)y -0.3921017E-15 GRAD(Rho)z 0.4462847E-16 Laplacian 0.5003718E+00 (-1/4)Del**2(Rho)) -0.1250929E+00 Diamond 0.8704959E+00 Metallicity 0.4745612E+01 Ellipticity 0.5039722E-01 Gb(Abramov) 0.1823357E+00 Vb(Abramov) -0.2395785E+00 Hb(Abramov) -0.5724278E-01 Ex_ueg -0.4991479E-01 Ec_ueg -0.7336070E-02 Delta_ex -0.5209798E-01 Delta_ec 0.1301081E-01 Delta_et -0.1698872E+00 Pxc 0.6804023E+01 Qxc -0.4004206E+01 3,-1 22 3 +1 -0.842981 0.050782 -0.624756 Rho 0.3031321E-01 |GRAD(Rho)| 0.3177838E-16 GRAD(Rho)x -0.3096422E-16 GRAD(Rho)y 0.7908754E-18 GRAD(Rho)z 0.7103293E-17 Laplacian 0.1189802E+00 (-1/4)Del**2(Rho)) -0.2974506E-01 Diamond 0.2012083E-01 Metallicity 0.1706836E+01 Ellipticity -0.8010479E+01 Gb(Abramov) 0.2829169E-01 Vb(Abramov) -0.2683833E-01 Hb(Abramov) 0.1453365E-02 Ex_ueg -0.6980626E-02 Ec_ueg -0.1359775E-02 Delta_ex -0.7778784E-02 Delta_ec 0.1993206E-02 Delta_et -0.1843122E-01 Pxc 0.5133665E+01 Qxc -0.3902649E+01 3,+1 23 3 -1 -0.555486 0.015943 2.132060 Rho 0.1377082E+00 |GRAD(Rho)| 0.9102243E-16 GRAD(Rho)x -0.4380629E-17 GRAD(Rho)y 0.4663694E-17 GRAD(Rho)z -0.9079726E-16 Laplacian 0.6991100E+00 (-1/4)Del**2(Rho)) -0.1747775E+00 Diamond 0.1551798E+01 Metallicity 0.3619658E+01 Ellipticity 0.9457385E-01 Gb(Abramov) 0.2219574E+00 Vb(Abramov) -0.2691374E+00 Hb(Abramov) -0.4717996E-01 Ex_ueg -0.5252083E-01 Ec_ueg -0.7661369E-02 Delta_ex -0.7657671E-01 Delta_ec 0.2356232E-01 Delta_et -0.3208398E+00 Pxc 0.6855280E+01 Qxc -0.3249965E+01 3,-1 24 3 -1 -0.362742 0.806659 -0.406777 Rho 0.5085622E-01 |GRAD(Rho)| 0.2135654E-15 GRAD(Rho)x -0.6747613E-16 GRAD(Rho)y 0.1200771E-15 GRAD(Rho)z -0.1632135E-15 Laplacian 0.2000071E+00 (-1/4)Del**2(Rho)) -0.5000179E-01 Diamond 0.1018441E+00 Metallicity 0.2405144E+01 Ellipticity 0.9657620E-02 Gb(Abramov) 0.5337811E-01 Vb(Abramov) -0.5675443E-01 Hb(Abramov) -0.3376323E-02 Ex_ueg -0.1391587E-01 Ec_ueg -0.2462257E-02 Delta_ex -0.1645307E-01 Delta_ec 0.5814780E-02 Delta_et -0.6154471E-01 Pxc 0.5651674E+01 Qxc -0.2829527E+01 3,-1 25 3 +1 -0.283362 1.468727 1.013177 Rho 0.1048945E-01 |GRAD(Rho)| 0.4151037E-14 GRAD(Rho)x 0.8598774E-15 GRAD(Rho)y -0.3698449E-14 GRAD(Rho)z -0.1677258E-14 Laplacian 0.4107236E-01 (-1/4)Del**2(Rho)) -0.1026809E-01 Diamond 0.1364803E-02 Metallicity 0.8433053E+00 Ellipticity -0.1460340E+01 Gb(Abramov) 0.8288582E-02 Vb(Abramov) -0.6309075E-02 Hb(Abramov) 0.1979507E-02 Ex_ueg -0.1695855E-02 Ec_ueg -0.3902937E-03 Delta_ex -0.1947502E-02 Delta_ec 0.5306821E-03 Delta_et -0.3851629E-02 Pxc 0.4345075E+01 Qxc -0.3669809E+01 3,+1 26 3 -1 0.473306 -0.411945 2.158184 Rho 0.1404269E+00 |GRAD(Rho)| 0.1324185E-14 GRAD(Rho)x -0.7067972E-15 GRAD(Rho)y 0.9536853E-15 GRAD(Rho)z -0.5868452E-15 Laplacian 0.7198428E+00 (-1/4)Del**2(Rho)) -0.1799607E+00 Diamond 0.1653050E+01 Metallicity 0.3631835E+01 Ellipticity 0.8556077E-01 Gb(Abramov) 0.2289051E+00 Vb(Abramov) -0.2778494E+00 Hb(Abramov) -0.4894437E-01 Ex_ueg -0.5390788E-01 Ec_ueg -0.7833544E-02 Delta_ex -0.7938832E-01 Delta_ec 0.2449339E-01 Delta_et -0.3353744E+00 Pxc 0.6881672E+01 Qxc -0.3241214E+01 3,-1 27 3 -1 0.084014 0.038087 1.208613 Rho 0.1352359E+00 |GRAD(Rho)| 0.2348988E-11 GRAD(Rho)x -0.4039074E-12 GRAD(Rho)y 0.4297393E-12 GRAD(Rho)z 0.2273747E-11 Laplacian 0.7160716E+00 (-1/4)Del**2(Rho)) -0.1790179E+00 Diamond 0.1544829E+01 Metallicity 0.3428810E+01 Ellipticity 0.1025326E-01 Gb(Abramov) 0.2216483E+00 Vb(Abramov) -0.2642787E+00 Hb(Abramov) -0.4263042E-01 Ex_ueg -0.5126737E-01 Ec_ueg -0.7505207E-02 Delta_ex -0.7799274E-01 Delta_ec 0.2401649E-01 Delta_et -0.3254970E+00 Pxc 0.6830907E+01 Qxc -0.3247466E+01 3,-1 28 3 +1 0.532291 0.705685 -0.712929 Rho 0.2942249E-01 |GRAD(Rho)| 0.1555334E-14 GRAD(Rho)x 0.2883869E-15 GRAD(Rho)y 0.2049151E-15 GRAD(Rho)z -0.1514565E-14 Laplacian 0.1134594E+00 (-1/4)Del**2(Rho)) -0.2836486E-01 Diamond 0.1806497E-01 Metallicity 0.1703092E+01 Ellipticity -0.6073334E+01 Gb(Abramov) 0.2696124E-01 Vb(Abramov) -0.2555761E-01 Hb(Abramov) 0.1403624E-02 Ex_ueg -0.6708482E-02 Ec_ueg -0.1313857E-02 Delta_ex -0.7327698E-02 Delta_ec 0.1846223E-02 Delta_et -0.1695836E-01 Pxc 0.5105945E+01 Qxc -0.3969021E+01 3,+1 29 3 -1 0.329812 0.691467 2.080726 Rho 0.1388061E+00 |GRAD(Rho)| 0.4644509E-15 GRAD(Rho)x 0.1256832E-15 GRAD(Rho)y 0.4406253E-15 GRAD(Rho)z 0.7594527E-16 Laplacian 0.7042458E+00 (-1/4)Del**2(Rho)) -0.1760615E+00 Diamond 0.1577539E+01 Metallicity 0.3641134E+01 Ellipticity 0.8748700E-01 Gb(Abramov) 0.2242182E+00 Vb(Abramov) -0.2723749E+00 Hb(Abramov) -0.4815674E-01 Ex_ueg -0.5307988E-01 Ec_ueg -0.7730842E-02 Delta_ex -0.7727208E-01 Delta_ec 0.2368184E-01 Delta_et -0.3229655E+00 Pxc 0.6865989E+01 Qxc -0.3262925E+01 3,-1 30 3 -1 1.365433 -0.975185 -1.351997 Rho 0.1358507E+00 |GRAD(Rho)| 0.5484717E-13 GRAD(Rho)x -0.2504198E-13 GRAD(Rho)y 0.1459449E-13 GRAD(Rho)z 0.4656300E-13 Laplacian 0.5131533E+00 (-1/4)Del**2(Rho)) -0.1282883E+00 Diamond 0.9193634E+00 Metallicity 0.4820983E+01 Ellipticity 0.5111131E-01 Gb(Abramov) 0.1886049E+00 Vb(Abramov) -0.2489214E+00 Hb(Abramov) -0.6031653E-01 Ex_ueg -0.5157834E-01 Ec_ueg -0.7544001E-02 Delta_ex -0.5374669E-01 Delta_ec 0.1326144E-01 Delta_et -0.1738204E+00 Pxc 0.6837001E+01 Qxc -0.4052855E+01 3,-1 31 3 -1 0.978421 -0.074112 -0.458150 Rho 0.5160938E-01 |GRAD(Rho)| 0.4846045E-16 GRAD(Rho)x -0.2238496E-16 GRAD(Rho)y 0.5714534E-17 GRAD(Rho)z 0.4259898E-16 Laplacian 0.2061013E+00 (-1/4)Del**2(Rho)) -0.5152533E-01 Diamond 0.1079443E+00 Metallicity 0.2391921E+01 Ellipticity 0.8179909E-02 Gb(Abramov) 0.5489097E-01 Vb(Abramov) -0.5825662E-01 Hb(Abramov) -0.3365644E-02 Ex_ueg -0.1419134E-01 Ec_ueg -0.2504026E-02 Delta_ex -0.1705396E-01 Delta_ec 0.6056023E-02 Delta_et -0.6436256E-01 Pxc 0.5667408E+01 Qxc -0.2816032E+01 3,-1 32 3 -1 1.439324 0.751065 -1.399117 Rho 0.1330828E+00 |GRAD(Rho)| 0.7003091E-13 GRAD(Rho)x -0.4872415E-13 GRAD(Rho)y 0.2905781E-13 GRAD(Rho)z 0.4106006E-13 Laplacian 0.5056820E+00 (-1/4)Del**2(Rho)) -0.1264205E+00 Diamond 0.8845799E+00 Metallicity 0.4727215E+01 Ellipticity 0.4765496E-01 Gb(Abramov) 0.1838832E+00 Vb(Abramov) -0.2413458E+00 Hb(Abramov) -0.5746265E-01 Ex_ueg -0.5018195E-01 Ec_ueg -0.7369530E-02 Delta_ex -0.5270899E-01 Delta_ec 0.1314882E-01 Delta_et -0.1718221E+00 Pxc 0.6809382E+01 Qxc -0.4008648E+01 3,-1 33 3 -1 -1.383815 0.834813 -1.243967 Rho 0.1372467E+00 |GRAD(Rho)| 0.1892481E-15 GRAD(Rho)x 0.2711183E-16 GRAD(Rho)y 0.1872824E-15 GRAD(Rho)z 0.2259884E-17 Laplacian 0.5160881E+00 (-1/4)Del**2(Rho)) -0.1290220E+00 Diamond 0.9361430E+00 Metallicity 0.4875947E+01 Ellipticity 0.5231582E-01 Gb(Abramov) 0.1908654E+00 Vb(Abramov) -0.2527088E+00 Hb(Abramov) -0.6184341E-01 Ex_ueg -0.5228624E-01 Ec_ueg -0.7632184E-02 Delta_ex -0.5418961E-01 Delta_ec 0.1330615E-01 Delta_et -0.1746840E+00 Pxc 0.6850757E+01 Qxc -0.4072523E+01 3,-1 34 3 +1 0.474324 -0.810565 -0.678752 Rho 0.3004164E-01 |GRAD(Rho)| 0.3767248E-16 GRAD(Rho)x 0.1776118E-16 GRAD(Rho)y 0.3318650E-16 GRAD(Rho)z 0.1552973E-17 Laplacian 0.1174022E+00 (-1/4)Del**2(Rho)) -0.2935056E-01 Diamond 0.1931356E-01 Metallicity 0.1704026E+01 Ellipticity -0.6480016E+01 Gb(Abramov) 0.2790272E-01 Vb(Abramov) -0.2645489E-01 Hb(Abramov) 0.1447834E-02 Ex_ueg -0.6897366E-02 Ec_ueg -0.1345755E-02 Delta_ex -0.7631812E-02 Delta_ec 0.1921911E-02 Delta_et -0.1773840E-01 Pxc 0.5125275E+01 Qxc -0.3970950E+01 3,+1 35 3 -1 -0.005328 -1.668852 -1.291470 Rho 0.1356449E+00 |GRAD(Rho)| 0.6995921E-16 GRAD(Rho)x -0.6841316E-16 GRAD(Rho)y 0.6163012E-17 GRAD(Rho)z 0.1326454E-16 Laplacian 0.5120610E+00 (-1/4)Del**2(Rho)) -0.1280153E+00 Diamond 0.9164399E+00 Metallicity 0.4819076E+01 Ellipticity 0.5027968E-01 Gb(Abramov) 0.1881627E+00 Vb(Abramov) -0.2483102E+00 Hb(Abramov) -0.6014747E-01 Ex_ueg -0.5147420E-01 Ec_ueg -0.7531013E-02 Delta_ex -0.5362056E-01 Delta_ec 0.1325236E-01 Delta_et -0.1736894E+00 Pxc 0.6834964E+01 Qxc -0.4046113E+01 3,-1 36 3 -1 -0.445033 -0.795049 -0.395693 Rho 0.5283413E-01 |GRAD(Rho)| 0.6423159E-16 GRAD(Rho)x -0.4543336E-16 GRAD(Rho)y -0.1199017E-16 GRAD(Rho)z -0.4379203E-16 Laplacian 0.2096611E+00 (-1/4)Del**2(Rho)) -0.5241528E-01 Diamond 0.1131844E+00 Metallicity 0.2445042E+01 Ellipticity 0.7700116E-02 Gb(Abramov) 0.5630311E-01 Vb(Abramov) -0.6019094E-01 Hb(Abramov) -0.3887831E-02 Ex_ueg -0.1464214E-01 Ec_ueg -0.2572123E-02 Delta_ex -0.1744456E-01 Delta_ec 0.6146455E-02 Delta_et -0.6571607E-01 Pxc 0.5692628E+01 Qxc -0.2838150E+01 3,-1 37 3 -1 -1.660345 0.398389 2.964948 Rho 0.3367180E+00 |GRAD(Rho)| 0.2797554E-11 GRAD(Rho)x 0.2451069E-11 GRAD(Rho)y 0.8709558E-13 GRAD(Rho)z -0.1345728E-11 Laplacian -0.1762779E+01 (-1/4)Del**2(Rho)) 0.4406948E+00 Diamond 0.6441353E+01 Metallicity -0.6370779E+01 Ellipticity 0.7533248E-02 Gb(Abramov) 0.1741317E+00 Vb(Abramov) -0.7889581E+00 Hb(Abramov) -0.6148265E+00 Ex_ueg -0.1730109E+00 Ec_ueg -0.2138227E-01 Delta_ex 0.1794460E+00 Delta_ec 0.6085814E-01 Delta_et -0.1477544E+01 Pxc 0.8091326E+01 Qxc 0.2948594E+01 3,-1 38 3 -1 0.147762 1.601413 -1.349545 Rho 0.1394276E+00 |GRAD(Rho)| 0.1864583E-13 GRAD(Rho)x -0.1814454E-13 GRAD(Rho)y 0.2389964E-14 GRAD(Rho)z 0.3568014E-14 Laplacian 0.5271436E+00 (-1/4)Del**2(Rho)) -0.1317859E+00 Diamond 0.9768678E+00 Metallicity 0.4900786E+01 Ellipticity 0.4820163E-01 Gb(Abramov) 0.1954997E+00 Vb(Abramov) -0.2592134E+00 Hb(Abramov) -0.6371377E-01 Ex_ueg -0.5339701E-01 Ec_ueg -0.7770205E-02 Delta_ex -0.5558953E-01 Delta_ec 0.1358594E-01 Delta_et -0.1788805E+00 Pxc 0.6872021E+01 Qxc -0.4091696E+01 3,-1 39 3 -1 -0.263585 2.265760 1.304371 Rho 0.1772655E-01 |GRAD(Rho)| 0.1888294E-16 GRAD(Rho)x 0.1224217E-16 GRAD(Rho)y -0.1080571E-16 GRAD(Rho)z -0.9483222E-17 Laplacian 0.6553887E-01 (-1/4)Del**2(Rho)) -0.1638472E-01 Diamond 0.1139504E-01 Metallicity 0.1267130E+01 Ellipticity 0.1333608E+00 Gb(Abramov) 0.1438341E-01 Vb(Abramov) -0.1238210E-01 Hb(Abramov) 0.2001311E-02 Ex_ueg -0.3413637E-02 Ec_ueg -0.7299863E-03 Delta_ex -0.4761945E-02 Delta_ec 0.2967898E-02 Delta_et -0.2323060E-01 Pxc 0.4676303E+01 Qxc -0.1604484E+01 3,-1 40 3 -1 2.496034 -0.175328 -1.945491 Rho 0.2292979E+00 |GRAD(Rho)| 0.1694470E-13 GRAD(Rho)x -0.1067397E-13 GRAD(Rho)y 0.7444369E-15 GRAD(Rho)z 0.1313907E-13 Laplacian 0.8577506E+00 (-1/4)Del**2(Rho)) -0.2144376E+00 Diamond 0.2849000E+01 Metallicity 0.6901108E+01 Ellipticity 0.2205459E-01 Gb(Abramov) 0.3896013E+00 Vb(Abramov) -0.5647650E+00 Hb(Abramov) -0.1751637E+00 Ex_ueg -0.1036538E+00 Ec_ueg -0.1370244E-01 Delta_ex -0.1022818E+00 Delta_ec 0.1897569E-01 Delta_et -0.2614163E+00 Pxc 0.7564619E+01 Qxc -0.5390149E+01 3,-1 41 3 -1 2.486471 -0.131629 -0.479293 Rho 0.2349838E+00 |GRAD(Rho)| 0.9340499E-15 GRAD(Rho)x 0.8174884E-16 GRAD(Rho)y -0.2503697E-17 GRAD(Rho)z 0.9304623E-15 Laplacian 0.8112449E+00 (-1/4)Del**2(Rho)) -0.2028112E+00 Diamond 0.2851640E+01 Metallicity 0.7600770E+01 Ellipticity 0.6388567E-02 Gb(Abramov) 0.3921277E+00 Vb(Abramov) -0.5814442E+00 Hb(Abramov) -0.1893165E+00 Ex_ueg -0.1070949E+00 Ec_ueg -0.1409304E-01 Delta_ex -0.9777475E-01 Delta_ec 0.1856601E-01 Delta_et -0.2592622E+00 Pxc 0.7599133E+01 Qxc -0.5266330E+01 3,-1 42 3 -1 -1.261020 -2.072917 -0.323077 Rho 0.2347227E+00 |GRAD(Rho)| 0.5271835E-14 GRAD(Rho)x 0.1332566E-14 GRAD(Rho)y 0.2526842E-14 GRAD(Rho)z -0.4430755E-14 Laplacian 0.8111674E+00 (-1/4)Del**2(Rho)) -0.2027919E+00 Diamond 0.2845094E+01 Metallicity 0.7587429E+01 Ellipticity 0.5389550E-02 Gb(Abramov) 0.3916394E+00 Vb(Abramov) -0.5804869E+00 Hb(Abramov) -0.1888475E+00 Ex_ueg -0.1069363E+00 Ec_ueg -0.1407507E-01 Delta_ex -0.9772374E-01 Delta_ec 0.1854609E-01 Delta_et -0.2588685E+00 Pxc 0.7597568E+01 Qxc -0.5269236E+01 3,-1 43 3 -1 -1.361474 -2.108017 -1.787308 Rho 0.2286332E+00 |GRAD(Rho)| 0.4299454E-14 GRAD(Rho)x 0.1467359E-14 GRAD(Rho)y 0.2442762E-14 GRAD(Rho)z 0.3219484E-14 Laplacian 0.8571389E+00 (-1/4)Del**2(Rho)) -0.2142847E+00 Diamond 0.2835446E+01 Metallicity 0.6872698E+01 Ellipticity 0.2203735E-01 Gb(Abramov) 0.3883089E+00 Vb(Abramov) -0.5623330E+00 Hb(Abramov) -0.1740241E+00 Ex_ueg -0.1032533E+00 Ec_ueg -0.1365690E-01 Delta_ex -0.1021226E+00 Delta_ec 0.1896206E-01 Delta_et -0.2611292E+00 Pxc 0.7560526E+01 Qxc -0.5385628E+01 3,-1 44 3 -1 -1.162982 2.226148 -1.785134 Rho 0.2299355E+00 |GRAD(Rho)| 0.1960642E-10 GRAD(Rho)x -0.6923290E-11 GRAD(Rho)y 0.1148060E-10 GRAD(Rho)z -0.1430649E-10 Laplacian 0.8584597E+00 (-1/4)Del**2(Rho)) -0.2146149E+00 Diamond 0.2860307E+01 Metallicity 0.6927394E+01 Ellipticity 0.1885195E-01 Gb(Abramov) 0.3908636E+00 Vb(Abramov) -0.5671123E+00 Hb(Abramov) -0.1762487E+00 Ex_ueg -0.1040382E+00 Ec_ueg -0.1374616E-01 Delta_ex -0.1024370E+00 Delta_ec 0.1897002E-01 Delta_et -0.2613425E+00 Pxc 0.7568534E+01 Qxc -0.5399944E+01 3,-1 45 3 -1 -0.996069 2.157198 -0.322638 Rho 0.2277749E+00 |GRAD(Rho)| 0.1596541E-10 GRAD(Rho)x -0.2745068E-11 GRAD(Rho)y 0.8107717E-11 GRAD(Rho)z 0.1347679E-10 Laplacian 0.7929285E+00 (-1/4)Del**2(Rho)) -0.1982321E+00 Diamond 0.2677533E+01 Metallicity 0.7382822E+01 Ellipticity 0.3761840E-02 Gb(Abramov) 0.3760735E+00 Vb(Abramov) -0.5539149E+00 Hb(Abramov) -0.1778414E+00 Ex_ueg -0.1027369E+00 Ec_ueg -0.1359813E-01 Delta_ex -0.9475854E-01 Delta_ec 0.1823680E-01 Delta_et -0.2539298E+00 Pxc 0.7555223E+01 Qxc -0.5196007E+01 3,-1 46 3 -1 0.754847 -1.451379 3.100239 Rho 0.3371044E+00 |GRAD(Rho)| 0.6699399E-13 GRAD(Rho)x -0.5313913E-13 GRAD(Rho)y 0.1273688E-13 GRAD(Rho)z -0.3875821E-13 Laplacian -0.1771740E+01 (-1/4)Del**2(Rho)) 0.4429350E+00 Diamond 0.6468716E+01 Metallicity -0.6350683E+01 Ellipticity 0.7394350E-02 Gb(Abramov) 0.1735333E+00 Vb(Abramov) -0.7900016E+00 Hb(Abramov) -0.6164683E+00 Ex_ueg -0.1732757E+00 Ec_ueg -0.2141105E-01 Delta_ex 0.1804872E+00 Delta_ec 0.6108162E-01 Delta_et -0.1483995E+01 Pxc 0.8092815E+01 Qxc 0.2954853E+01 3,-1 47 3 -1 0.356235 2.106052 2.018413 Rho 0.3323604E+00 |GRAD(Rho)| 0.1833203E-13 GRAD(Rho)x 0.1182241E-13 GRAD(Rho)y 0.5163204E-14 GRAD(Rho)z 0.1302441E-13 Laplacian -0.1725663E+01 (-1/4)Del**2(Rho)) 0.4314158E+00 Diamond 0.6216385E+01 Metallicity -0.6368042E+01 Ellipticity 0.5961225E-02 Gb(Abramov) 0.1702685E+00 Vb(Abramov) -0.7719528E+00 Hb(Abramov) -0.6016843E+00 Ex_ueg -0.1700320E+00 Ec_ueg -0.2105825E-01 Delta_ex 0.1747477E+00 Delta_ec 0.5962422E-01 Delta_et -0.1439704E+01 Pxc 0.8074366E+01 Qxc 0.2930817E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 21 38 32 44 45 24 35 42 43 36 30 40 41 31 39 27 26 23 29 46 37 47 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 19 20 18 1.935429 1.949048 1.928129 1.946425 1.732407 1.738877 2.362040 1.939545 1.727104 1.734550 2.341042 1.939099 1.733396 1.726828 2.349684 2.109296 1.657977 1.653319 1.661207 1.659432 0.975678 0.975924 0.981943 1.936003 1.949669 1.928682 1.947016 1.732418 1.738931 2.362457 1.940132 1.727163 1.734561 2.341470 1.939662 1.733408 1.726883 2.350146 2.160658 1.657976 1.654058 1.661965 1.660136 0.975912 0.976153 0.982084 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 27 20 20 20 21 18 18 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Mo Mo O Mo O O O O O O O Si O O O H H H -0.9300 -0.9310 2.2245 2.2173 -0.9302 2.2228 -0.7006 -0.6914 -0.6995 -0.6915 -0.7465 -0.6946 -1.1660 1.9951 -0.7945 -0.7958 -0.8082 0.3070 0.3054 0.3077 1.9524 1.9533 1.9621 1.9608 1.9526 1.9578 1.9832 1.9776 1.9830 1.9783 1.9812 1.9769 1.8858 2.3875 1.8597 1.8585 1.8585 0.5754 0.5956 0.5931 4.9472 4.9467 6.1301 6.1276 4.9467 6.1255 4.6827 4.6808 4.6818 4.6801 4.7313 4.6849 5.2535 7.0312 4.9038 4.9058 4.9172 0.1176 0.0990 0.0992 0.0305 0.0310 3.6833 3.6944 0.0310 3.6939 0.0347 0.0330 0.0347 0.0331 0.0340 0.0328 0.0268 0.5862 0.0310 0.0316 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18 19 20 O O Mo Mo O Mo O O O O O O O Si O O O H H H -1.192192 -1.193344 3.087354 3.083566 -1.192277 3.086260 -0.977549 -0.972827 -0.978276 -0.971997 -0.973020 -0.976653 -1.219756 1.824832 -0.569420 -0.575053 -0.586495 0.079574 0.109210 0.108065 -0.958523 -0.956244 2.305337 2.311979 -0.957945 2.314165 -0.723943 -0.734798 -0.724287 -0.726381 -0.744013 -0.739995 -0.983982 1.409922 -0.736063 -0.759506 -0.759335 0.370098 0.400872 0.392642 -1.017169 -1.024379 2.343835 2.337532 -1.015123 2.341649 -0.722282 -0.714325 -0.722046 -0.704926 -0.783259 -0.721263 -0.952815 1.478124 -0.744645 -0.751069 -0.853968 0.463860 0.388127 0.374142 -2.07402900 1.37638554 6.41860853 6.88437135 -8.84710049 -3.47489207 -7.23484821 0.06298993 -1.30087169 8.78411057 -109.5635 135.9777 -54.9646 -119.8530 -2.3508 -150.7542 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 Mar04-2024 05:51:36 Nodes: 1 Procs: 1 0 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Mar04-2024 05:51:37 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:51:38 Nodes: 1 Procs: 1 Mar04-2024 05:51:39 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 05:51:39 Nodes: 1 Procs: 1 Mar04-2024 05:51:40 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 05:51:41 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -5.49915432 -5.52461863 -5.52718359 -5.53018135 -5.53363652 -5.53654958 -5.53875960 -5.53977673 -5.54002715 -5.54007229 -5.54011143 -5.54010081 -5.54010303 -5.54011361 -5.54011419 GEOMETRY CONVERGED