ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:12:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 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 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:12:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.01 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 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 0 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:12:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.72 0.05 0.80 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 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 0 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Mar04-2024 05:12:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:12:03 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 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 0 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Mar04-2024 05:12:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 05:12:03 Nodes: 1 Procs: 1 Mar04-2024 05:12:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 05:12:04 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 523.8976999999999 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-3.593 -3.139 -3.098 -2.924 -2.873 -2.411 -1.760 -1.744 -1.684 A A A A A A A A A A A A A A A A A A A A 0.00000000034967 0.00014156139152 0.00007520065228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 14 1 1 -1.929301 0.107569 -1.343321 1.069327 1.594041 -1.562731 0.908699 -1.772606 -1.376505 -1.507619 -2.437842 0.414707 2.910517 -0.238086 -2.578101 3.024353 -0.098009 0.168707 -1.389192 2.611823 -2.471411 -1.148621 2.663303 0.279454 -1.624818 -2.475780 -2.340005 0.076320 0.035761 0.193418 1.026260 -1.011986 2.500485 -1.486963 0.136528 2.480306 0.889137 1.575245 2.232971 -0.812850 1.683752 -1.114774 -0.989219 -1.574516 -0.989844 1.914069 -0.119962 -1.154312 -0.015039 0.181867 1.924752 0.402544 2.344757 1.874598 0.494167 -1.698565 2.944353 1 3 -3 -1.929301 0.107569 -1.343321 Rho 0.3190825E+03 3,-3 2 3 -3 1.069327 1.594041 -1.562731 Rho 0.3190765E+03 3,-3 3 3 -3 0.908699 -1.772606 -1.376505 Rho 0.3190769E+03 3,-3 4 3 -3 -1.507619 -2.437842 0.414707 Rho 0.3194856E+03 3,-3 5 3 -3 2.910517 -0.238086 -2.578101 Rho 0.3194419E+03 3,-3 6 3 -3 3.024353 -0.098009 0.168707 Rho 0.3194810E+03 3,-3 7 3 -3 -1.389192 2.611823 -2.471411 Rho 0.3194413E+03 3,-3 8 3 -3 -1.148621 2.663303 0.279454 Rho 0.3194514E+03 3,-3 9 3 -3 -1.624818 -2.475780 -2.340005 Rho 0.3194370E+03 3,-3 10 3 -3 0.076320 0.035761 0.193418 Rho 0.3187090E+03 3,-3 11 3 -3 1.026260 -1.011986 2.500485 Rho 0.3185865E+03 3,-3 12 3 -3 -1.486963 0.136528 2.480306 Rho 0.3188337E+03 3,-3 13 3 -3 0.889137 1.575245 2.232971 Rho 0.3185903E+03 3,-3 14 3 -3 -0.812850 1.683752 -1.114774 Rho 0.1240647E+06 3,-3 15 3 -3 -0.989219 -1.574516 -0.989844 Rho 0.1240647E+06 3,-3 16 3 -3 1.914069 -0.119962 -1.154312 Rho 0.1240646E+06 3,-3 17 3 -3 -0.015039 0.181867 1.924752 Rho 0.1943491E+04 3,-3 18 3 -3 0.402544 2.344757 1.874598 Rho 0.4679369E+00 3,-3 19 3 -3 0.494167 -1.698565 2.944353 Rho 0.4704222E+00 3,-3 20 3 -1 -0.440290 -0.741648 -0.373359 Rho 0.6442107E-01 |GRAD(Rho)| 0.2427123E-15 GRAD(Rho)x 0.4830417E-16 GRAD(Rho)y -0.1591245E-15 GRAD(Rho)z -0.1767919E-15 Laplacian 0.2488270E+00 (-1/4)Del**2(Rho)) -0.6220675E-01 Diamond 0.1733423E+00 Metallicity 0.2867008E+01 Ellipticity 0.9720357E-02 Gb(Abramov) 0.7119571E-01 Vb(Abramov) -0.8018467E-01 Hb(Abramov) -0.8988959E-02 Ex_ueg -0.1907315E-01 Ec_ueg -0.3226293E-02 Delta_ex -0.2170007E-01 Delta_ec 0.7142956E-02 Delta_et -0.8022340E-01 Pxc 0.5911783E+01 Qxc -0.3037968E+01 3,-1 21 3 +1 -0.863357 0.081933 -0.639606 Rho 0.3365169E-01 |GRAD(Rho)| 0.5230726E-16 GRAD(Rho)x 0.4139649E-16 GRAD(Rho)y 0.1793686E-16 GRAD(Rho)z 0.2646979E-16 Laplacian 0.1314084E+00 (-1/4)Del**2(Rho)) -0.3285211E-01 Diamond 0.2414492E-01 Metallicity 0.1839366E+01 Ellipticity -0.5746031E+01 Gb(Abramov) 0.3197258E-01 Vb(Abramov) -0.3109305E-01 Hb(Abramov) 0.8795278E-03 Ex_ueg -0.8024063E-02 Ec_ueg -0.1533459E-02 Delta_ex -0.8727390E-02 Delta_ec 0.2002777E-02 Delta_et -0.1897131E-01 Pxc 0.5232657E+01 Qxc -0.4357644E+01 3,+1 22 3 -1 0.023153 0.123064 1.214722 Rho 0.1091293E+00 |GRAD(Rho)| 0.4504833E-12 GRAD(Rho)x 0.5548583E-13 GRAD(Rho)y 0.4478359E-13 GRAD(Rho)z 0.4448044E-12 Laplacian 0.5107035E+00 (-1/4)Del**2(Rho)) -0.1276759E+00 Diamond 0.8171449E+00 Metallicity 0.3362636E+01 Ellipticity 0.8430840E-02 Gb(Abramov) 0.1566718E+00 Vb(Abramov) -0.1856678E+00 Hb(Abramov) -0.2899595E-01 Ex_ueg -0.3851591E-01 Ec_ueg -0.5881314E-02 Delta_ex -0.5249471E-01 Delta_ec 0.1699437E-01 Delta_et -0.2189772E+00 Pxc 0.6548861E+01 Qxc -0.3088947E+01 3,-1 23 3 -1 -0.631497 0.162590 2.155870 Rho 0.1680637E+00 |GRAD(Rho)| 0.8530740E-15 GRAD(Rho)x 0.7843425E-15 GRAD(Rho)y -0.4112411E-19 GRAD(Rho)z -0.3354728E-15 Laplacian 0.1045208E+01 (-1/4)Del**2(Rho)) -0.2613021E+00 Diamond 0.2789998E+01 Metallicity 0.3374429E+01 Ellipticity 0.6067561E-02 Gb(Abramov) 0.3211589E+00 Vb(Abramov) -0.3810158E+00 Hb(Abramov) -0.5985686E-01 Ex_ueg -0.6849892E-01 Ec_ueg -0.9609710E-02 Delta_ex -0.1185496E+00 Delta_ec 0.3129975E-01 Delta_et -0.4378274E+00 Pxc 0.7128094E+01 Qxc -0.3787559E+01 3,-1 24 3 -1 -0.354547 0.833284 -0.434381 Rho 0.6184375E-01 |GRAD(Rho)| 0.3756697E-16 GRAD(Rho)x -0.2521702E-16 GRAD(Rho)y 0.2004927E-17 GRAD(Rho)z 0.2777336E-16 Laplacian 0.2386569E+00 (-1/4)Del**2(Rho)) -0.5966424E-01 Diamond 0.1570100E+00 Metallicity 0.2792536E+01 Ellipticity 0.5080895E-02 Gb(Abramov) 0.6754525E-01 Vb(Abramov) -0.7542626E-01 Hb(Abramov) -0.7881010E-02 Ex_ueg -0.1806257E-01 Ec_ueg -0.3079316E-02 Delta_ex -0.2058666E-01 Delta_ec 0.6837878E-02 Delta_et -0.7601688E-01 Pxc 0.5865773E+01 Qxc -0.3010679E+01 3,-1 25 3 +1 -0.262147 1.585080 0.983963 Rho 0.9578791E-02 |GRAD(Rho)| 0.2349928E-16 GRAD(Rho)x 0.1629480E-16 GRAD(Rho)y -0.1294190E-16 GRAD(Rho)z 0.1091802E-16 Laplacian 0.3703480E-01 (-1/4)Del**2(Rho)) -0.9258701E-02 Diamond 0.1096688E-02 Metallicity 0.8038733E+00 Ellipticity -0.1422701E+01 Gb(Abramov) 0.7412938E-02 Vb(Abramov) -0.5567175E-02 Hb(Abramov) 0.1845763E-02 Ex_ueg -0.1502448E-02 Ec_ueg -0.3489840E-03 Delta_ex -0.1718877E-02 Delta_ec 0.4853430E-03 Delta_et -0.3438226E-02 Pxc 0.4305205E+01 Qxc -0.3541572E+01 3,+1 26 3 +1 0.556174 0.746587 -0.735653 Rho 0.3263897E-01 |GRAD(Rho)| 0.1269989E-14 GRAD(Rho)x 0.5280872E-15 GRAD(Rho)y -0.1427270E-15 GRAD(Rho)z -0.1146135E-14 Laplacian 0.1257322E+00 (-1/4)Del**2(Rho)) -0.3143304E-01 Diamond 0.2181101E-01 Metallicity 0.1826954E+01 Ellipticity -0.4864976E+01 Gb(Abramov) 0.3052648E-01 Vb(Abramov) -0.2961991E-01 Hb(Abramov) 0.9065624E-03 Ex_ueg -0.7703717E-02 Ec_ueg -0.1480514E-02 Delta_ex -0.8254832E-02 Delta_ec 0.1870697E-02 Delta_et -0.1760212E-01 Pxc 0.5203405E+01 Qxc -0.4412704E+01 3,+1 27 3 -1 -0.186468 2.318169 1.215930 Rho 0.1360905E-01 |GRAD(Rho)| 0.2750765E-16 GRAD(Rho)x 0.1091693E-16 GRAD(Rho)y -0.2519511E-16 GRAD(Rho)z -0.1642684E-17 Laplacian 0.5107544E-01 (-1/4)Del**2(Rho)) -0.1276886E-01 Diamond 0.6085690E-02 Metallicity 0.1046600E+01 Ellipticity 0.1988069E+00 Gb(Abramov) 0.1073989E-01 Vb(Abramov) -0.8710916E-02 Hb(Abramov) 0.2028972E-02 Ex_ueg -0.2399692E-02 Ec_ueg -0.5343487E-03 Delta_ex -0.3488369E-02 Delta_ec 0.2256690E-02 Delta_et -0.1631048E-01 Pxc 0.4490872E+01 Qxc -0.1545790E+01 3,-1 28 3 -1 1.371751 -0.983414 -1.260520 Rho 0.1342280E+00 |GRAD(Rho)| 0.4813125E-12 GRAD(Rho)x -0.2539702E-12 GRAD(Rho)y -0.4057795E-12 GRAD(Rho)z -0.5003855E-13 Laplacian 0.4970877E+00 (-1/4)Del**2(Rho)) -0.1242719E+00 Diamond 0.8804080E+00 Metallicity 0.4878115E+01 Ellipticity 0.5953301E-01 Gb(Abramov) 0.1838834E+00 Vb(Abramov) -0.2434949E+00 Hb(Abramov) -0.5961149E-01 Ex_ueg -0.5075856E-01 Ec_ueg -0.7441658E-02 Delta_ex -0.5194237E-01 Delta_ec 0.1293712E-01 Delta_et -0.1693588E+00 Pxc 0.6820866E+01 Qxc -0.4014988E+01 3,-1 29 3 -1 0.965246 -0.037399 -0.452742 Rho 0.6128183E-01 |GRAD(Rho)| 0.1487025E-14 GRAD(Rho)x -0.1182274E-14 GRAD(Rho)y 0.9488267E-16 GRAD(Rho)z 0.8969223E-15 Laplacian 0.2366518E+00 (-1/4)Del**2(Rho)) -0.5916295E-01 Diamond 0.1542756E+00 Metallicity 0.2773679E+01 Ellipticity 0.6790413E-02 Gb(Abramov) 0.6679181E-01 Vb(Abramov) -0.7442067E-01 Hb(Abramov) -0.7628860E-02 Ex_ueg -0.1784408E-01 Ec_ueg -0.3047378E-02 Delta_ex -0.2038241E-01 Delta_ec 0.6810606E-02 Delta_et -0.7555684E-01 Pxc 0.5855551E+01 Qxc -0.2992746E+01 3,-1 30 3 +1 0.492624 -0.791458 -0.657020 Rho 0.3317802E-01 |GRAD(Rho)| 0.1281531E-16 GRAD(Rho)x -0.3386948E-17 GRAD(Rho)y -0.6640472E-17 GRAD(Rho)z -0.1042425E-16 Laplacian 0.1290374E+00 (-1/4)Del**2(Rho)) -0.3225936E-01 Diamond 0.2282836E-01 Metallicity 0.1829426E+01 Ellipticity -0.4851640E+01 Gb(Abramov) 0.3134226E-01 Vb(Abramov) -0.3042515E-01 Hb(Abramov) 0.9171031E-03 Ex_ueg -0.7873822E-02 Ec_ueg -0.1508668E-02 Delta_ex -0.8505148E-02 Delta_ec 0.1910700E-02 Delta_et -0.1804273E-01 Pxc 0.5219056E+01 Qxc -0.4451326E+01 3,+1 31 3 -1 0.511463 2.167575 1.955688 Rho 0.3368052E+00 |GRAD(Rho)| 0.1050554E-14 GRAD(Rho)x -0.7173306E-15 GRAD(Rho)y 0.6305068E-15 GRAD(Rho)z -0.4376780E-15 Laplacian -0.1707539E+01 (-1/4)Del**2(Rho)) 0.4268848E+00 Diamond 0.6276956E+01 Metallicity -0.6579716E+01 Ellipticity 0.8210439E-02 Gb(Abramov) 0.1835403E+00 Vb(Abramov) -0.7939654E+00 Hb(Abramov) -0.6104251E+00 Ex_ueg -0.1730707E+00 Ec_ueg -0.2138877E-01 Delta_ex 0.1737199E+00 Delta_ec 0.5916597E-01 Delta_et -0.1435790E+01 Pxc 0.8091663E+01 Qxc 0.2936146E+01 3,-1 32 3 -1 0.345861 0.763592 2.039070 Rho 0.1288527E+00 |GRAD(Rho)| 0.5390564E-15 GRAD(Rho)x -0.3769437E-15 GRAD(Rho)y -0.2709061E-15 GRAD(Rho)z 0.2740531E-15 Laplacian 0.6195861E+00 (-1/4)Del**2(Rho)) -0.1548965E+00 Diamond 0.1267400E+01 Metallicity 0.3655955E+01 Ellipticity 0.8243687E-01 Gb(Abramov) 0.1976468E+00 Vb(Abramov) -0.2403971E+00 Hb(Abramov) -0.4275027E-01 Ex_ueg -0.4806657E-01 Ec_ueg -0.7103863E-02 Delta_ex -0.6682225E-01 Delta_ec 0.2113256E-01 Delta_et -0.2837692E+00 Pxc 0.6766258E+01 Qxc -0.3162051E+01 3,-1 33 3 -1 0.180403 1.622162 -1.339478 Rho 0.1375180E+00 |GRAD(Rho)| 0.1756942E-15 GRAD(Rho)x 0.1668723E-15 GRAD(Rho)y -0.7466595E-17 GRAD(Rho)z -0.5446422E-16 Laplacian 0.5098058E+00 (-1/4)Del**2(Rho)) -0.1274514E+00 Diamond 0.9319018E+00 Metallicity 0.4952311E+01 Ellipticity 0.5757331E-01 Gb(Abramov) 0.1901642E+00 Vb(Abramov) -0.2528769E+00 Hb(Abramov) -0.6271271E-01 Ex_ueg -0.5242414E-01 Ec_ueg -0.7649342E-02 Delta_ex -0.5361114E-01 Delta_ec 0.1323686E-01 Delta_et -0.1740286E+00 Pxc 0.6853418E+01 Qxc -0.4050140E+01 3,-1 34 3 -1 -1.470903 -0.680485 -1.165381 Rho 0.1305480E+00 |GRAD(Rho)| 0.7943070E-16 GRAD(Rho)x -0.6349359E-16 GRAD(Rho)y -0.3829944E-16 GRAD(Rho)z -0.2847725E-16 Laplacian 0.4808565E+00 (-1/4)Del**2(Rho)) -0.1202141E+00 Diamond 0.8237256E+00 Metallicity 0.4814464E+01 Ellipticity 0.6148411E-01 Gb(Abramov) 0.1766038E+00 Vb(Abramov) -0.2329936E+00 Hb(Abramov) -0.5638971E-01 Ex_ueg -0.4891161E-01 Ec_ueg -0.7210191E-02 Delta_ex -0.4991023E-01 Delta_ec 0.1259940E-01 Delta_et -0.1642114E+00 Pxc 0.6783677E+01 Qxc -0.3961316E+01 3,-1 35 3 -1 -1.389252 0.844280 -1.224144 Rho 0.1352495E+00 |GRAD(Rho)| 0.1217820E-11 GRAD(Rho)x 0.6830251E-12 GRAD(Rho)y 0.9996580E-12 GRAD(Rho)z 0.1313199E-12 Laplacian 0.4973125E+00 (-1/4)Del**2(Rho)) -0.1243281E+00 Diamond 0.8892160E+00 Metallicity 0.4937908E+01 Ellipticity 0.6330105E-01 Gb(Abramov) 0.1852056E+00 Vb(Abramov) -0.2460830E+00 Hb(Abramov) -0.6087743E-01 Ex_ueg -0.5127422E-01 Ec_ueg -0.7506062E-02 Delta_ex -0.5206544E-01 Delta_ec 0.1292647E-01 Delta_et -0.1694345E+00 Pxc 0.6831042E+01 Qxc -0.4027815E+01 3,-1 36 3 -1 -1.327965 -2.054039 -1.712436 Rho 0.2233609E+00 |GRAD(Rho)| 0.5675533E-14 GRAD(Rho)x -0.4922224E-14 GRAD(Rho)y -0.1416510E-14 GRAD(Rho)z -0.2444767E-14 Laplacian 0.8548130E+00 (-1/4)Del**2(Rho)) -0.2137033E+00 Diamond 0.2740180E+01 Metallicity 0.6628583E+01 Ellipticity 0.2706154E-01 Gb(Abramov) 0.3785604E+00 Vb(Abramov) -0.5434176E+00 Hb(Abramov) -0.1648572E+00 Ex_ueg -0.1000909E+00 Ec_ueg -0.1329649E-01 Delta_ex -0.1011753E+00 Delta_ec 0.1894180E-01 Delta_et -0.2601829E+00 Pxc 0.7527619E+01 Qxc -0.5341377E+01 3,-1 37 3 -1 -1.267861 -2.038060 -0.237245 Rho 0.2337584E+00 |GRAD(Rho)| 0.1191169E-12 GRAD(Rho)x 0.3647093E-13 GRAD(Rho)y 0.6133597E-13 GRAD(Rho)z -0.9537607E-13 Laplacian 0.8113081E+00 (-1/4)Del**2(Rho)) -0.2028270E+00 Diamond 0.2827360E+01 Metallicity 0.7534240E+01 Ellipticity 0.9121261E-02 Gb(Abramov) 0.3899093E+00 Vb(Abramov) -0.5769915E+00 Hb(Abramov) -0.1870822E+00 Ex_ueg -0.1063510E+00 Ec_ueg -0.1400872E-01 Delta_ex -0.9761343E-01 Delta_ec 0.1853037E-01 Delta_et -0.2584233E+00 Pxc 0.7591770E+01 Qxc -0.5267753E+01 3,-1 38 3 -1 2.444746 -0.182909 -1.915901 Rho 0.2242104E+00 |GRAD(Rho)| 0.7295283E-13 GRAD(Rho)x -0.4119605E-13 GRAD(Rho)y 0.4715209E-14 GRAD(Rho)z 0.6002306E-13 Laplacian 0.8553847E+00 (-1/4)Del**2(Rho)) -0.2138462E+00 Diamond 0.2756792E+01 Metallicity 0.6666194E+01 Ellipticity 0.2629153E-01 Gb(Abramov) 0.3801541E+00 Vb(Abramov) -0.5464621E+00 Hb(Abramov) -0.1663080E+00 Ex_ueg -0.1005988E+00 Ec_ueg -0.1335446E-01 Delta_ex -0.1013558E+00 Delta_ec 0.1895681E-01 Delta_et -0.2605289E+00 Pxc 0.7532975E+01 Qxc -0.5346672E+01 3,-1 39 3 -1 2.510215 -0.108297 -0.445328 Rho 0.2343642E+00 |GRAD(Rho)| 0.8425391E-13 GRAD(Rho)x -0.5498222E-13 GRAD(Rho)y -0.8197255E-15 GRAD(Rho)z -0.6383576E-13 Laplacian 0.8121147E+00 (-1/4)Del**2(Rho)) -0.2030287E+00 Diamond 0.2841455E+01 Metallicity 0.7559296E+01 Ellipticity 0.9536829E-02 Gb(Abramov) 0.3911448E+00 Vb(Abramov) -0.5792609E+00 Hb(Abramov) -0.1881161E+00 Ex_ueg -0.1067186E+00 Ec_ueg -0.1405040E-01 Delta_ex -0.9778960E-01 Delta_ec 0.1855901E-01 Delta_et -0.2589578E+00 Pxc 0.7595415E+01 Qxc -0.5269116E+01 3,-1 40 3 -1 -0.992407 2.208542 -0.367668 Rho 0.2288776E+00 |GRAD(Rho)| 0.2131390E-15 GRAD(Rho)x 0.1784868E-16 GRAD(Rho)y -0.2121784E-15 GRAD(Rho)z 0.9486769E-17 Laplacian 0.7977732E+00 (-1/4)Del**2(Rho)) -0.1994433E+00 Diamond 0.2707246E+01 Metallicity 0.7397289E+01 Ellipticity 0.6511674E-02 Gb(Abramov) 0.3788522E+00 Vb(Abramov) -0.5582610E+00 Hb(Abramov) -0.1794089E+00 Ex_ueg -0.1034005E+00 Ec_ueg -0.1367364E-01 Delta_ex -0.9544337E-01 Delta_ec 0.1829918E-01 Delta_et -0.2547728E+00 Pxc 0.7562033E+01 Qxc -0.5215719E+01 3,-1 41 3 -1 0.612698 -1.540328 2.842285 Rho 0.3389932E+00 |GRAD(Rho)| 0.4234983E-15 GRAD(Rho)x -0.7413741E-16 GRAD(Rho)y -0.3083767E-15 GRAD(Rho)z 0.2806390E-15 Laplacian -0.1726480E+01 (-1/4)Del**2(Rho)) 0.4316201E+00 Diamond 0.6400539E+01 Metallicity -0.6578141E+01 Ellipticity 0.9558934E-02 Gb(Abramov) 0.1854629E+00 Vb(Abramov) -0.8025459E+00 Hb(Abramov) -0.6170830E+00 Ex_ueg -0.1745714E+00 Ec_ueg -0.2155187E-01 Delta_ex 0.1760765E+00 Delta_ec 0.5985153E-01 Delta_et -0.1456165E+01 Pxc 0.8100056E+01 Qxc 0.2941889E+01 3,-1 42 3 -1 0.401511 -0.317682 2.163381 Rho 0.1297661E+00 |GRAD(Rho)| 0.1044852E-11 GRAD(Rho)x -0.6822049E-12 GRAD(Rho)y 0.7803335E-12 GRAD(Rho)z -0.1318768E-12 Laplacian 0.6315169E+00 (-1/4)Del**2(Rho)) -0.1578792E+00 Diamond 0.1309328E+01 Metallicity 0.3629362E+01 Ellipticity 0.9088862E-01 Gb(Abramov) 0.2007530E+00 Vb(Abramov) -0.2436267E+00 Hb(Abramov) -0.4287375E-01 Ex_ueg -0.4852141E-01 Ec_ueg -0.7161128E-02 Delta_ex -0.6829642E-01 Delta_ec 0.2164743E-01 Delta_et -0.2913131E+00 Pxc 0.6775666E+01 Qxc -0.3154944E+01 3,-1 43 3 -1 1.455977 0.777849 -1.357214 Rho 0.1317296E+00 |GRAD(Rho)| 0.1692716E-14 GRAD(Rho)x 0.5627890E-15 GRAD(Rho)y -0.1584385E-14 GRAD(Rho)z 0.1956544E-15 Laplacian 0.4899569E+00 (-1/4)Del**2(Rho)) -0.1224892E+00 Diamond 0.8487717E+00 Metallicity 0.4796534E+01 Ellipticity 0.5723715E-01 Gb(Abramov) 0.1795801E+00 Vb(Abramov) -0.2366710E+00 Hb(Abramov) -0.5709088E-01 Ex_ueg -0.4950277E-01 Ec_ueg -0.7284416E-02 Delta_ex -0.5096936E-01 Delta_ec 0.1281695E-01 Delta_et -0.1673016E+00 Pxc 0.6795709E+01 Qxc -0.3976715E+01 3,-1 44 3 -1 0.013345 -1.663360 -1.183765 Rho 0.1342185E+00 |GRAD(Rho)| 0.8239773E-13 GRAD(Rho)x -0.8141503E-13 GRAD(Rho)y 0.2843613E-14 GRAD(Rho)z 0.1236494E-13 Laplacian 0.4966840E+00 (-1/4)Del**2(Rho)) -0.1241710E+00 Diamond 0.8804072E+00 Metallicity 0.4881503E+01 Ellipticity 0.5881879E-01 Gb(Abramov) 0.1838042E+00 Vb(Abramov) -0.2434374E+00 Hb(Abramov) -0.5963319E-01 Ex_ueg -0.5075376E-01 Ec_ueg -0.7441059E-02 Delta_ex -0.5190841E-01 Delta_ec 0.1294311E-01 Delta_et -0.1694673E+00 Pxc 0.6820771E+01 Qxc -0.4010507E+01 3,-1 45 3 -1 -1.120414 2.177908 -1.840325 Rho 0.2241815E+00 |GRAD(Rho)| 0.8881870E-13 GRAD(Rho)x 0.2950195E-13 GRAD(Rho)y -0.4702640E-13 GRAD(Rho)z 0.6933191E-13 Laplacian 0.8568779E+00 (-1/4)Del**2(Rho)) -0.2142195E+00 Diamond 0.2757353E+01 Metallicity 0.6653149E+01 Ellipticity 0.2379286E-01 Gb(Abramov) 0.3803520E+00 Vb(Abramov) -0.5464845E+00 Hb(Abramov) -0.1661325E+00 Ex_ueg -0.1005815E+00 Ec_ueg -0.1335248E-01 Delta_ex -0.1015071E+00 Delta_ec 0.1895082E-01 Delta_et -0.2602815E+00 Pxc 0.7532793E+01 Qxc -0.5356342E+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 35 34 33 43 45 40 24 44 37 36 20 28 38 39 29 27 22 42 23 32 41 31 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 19 18 1.945006 1.959110 1.936828 1.954022 1.741824 1.736702 2.284264 1.947007 1.728245 1.743330 2.264613 1.947144 1.741849 1.727307 2.284283 2.247680 1.739889 1.685544 1.573929 1.689389 0.975465 0.978445 1.945576 1.959721 1.937374 1.954592 1.741830 1.736756 2.284718 1.947572 1.728312 1.743340 2.265159 1.947682 1.741855 1.727367 2.284920 2.319188 1.739915 1.685942 1.573942 1.689974 0.975616 0.978561 23 23 23 23 20 21 27 23 21 20 27 23 20 21 27 29 22 21 20 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O Mo Mo O Mo O O O O O O O Si O O O H H -0.9273 -0.9308 2.1980 2.1866 -0.9299 2.1947 -0.7079 -0.7110 -0.7046 -0.7136 -0.7398 -0.7140 -1.1751 1.7727 -0.8352 -1.0511 -0.8407 0.3090 0.3201 1.9512 1.9520 1.9650 1.9665 1.9515 1.9629 1.9798 1.9734 1.9791 1.9735 1.9790 1.9728 1.8963 2.4379 1.8657 1.8944 1.8623 0.5754 0.5774 4.9458 4.9478 6.1379 6.1374 4.9475 6.1345 4.6937 4.7060 4.6912 4.7086 4.7269 4.7099 5.2505 7.2042 4.9376 5.1327 4.9463 0.1156 0.1025 0.0304 0.0310 3.6991 3.7095 0.0310 3.7079 0.0344 0.0315 0.0342 0.0315 0.0340 0.0313 0.0284 0.5852 0.0320 0.0240 0.0321 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 O O Mo Mo O Mo O O O O O O O Si O O O H H -1.197647 -1.197497 3.077661 3.074361 -1.197235 3.076728 -0.998033 -0.995325 -0.988846 -0.997224 -0.990978 -0.999646 -1.254552 1.762355 -0.599697 -1.100365 -0.616169 0.063386 0.078724 -0.970300 -0.962024 2.298963 2.306815 -0.967604 2.308928 -0.743257 -0.770362 -0.734082 -0.763426 -0.756434 -0.774080 -0.956923 1.453644 -0.768012 -1.098705 -0.798005 0.344030 0.350834 -1.022728 -1.023904 2.322445 2.315829 -1.021637 2.321417 -0.713395 -0.758409 -0.708056 -0.741361 -0.777808 -0.759111 -0.873367 1.338628 -0.728587 -1.079973 -0.889755 0.462052 0.337720 2.07163922 -0.83787020 -2.24990525 3.17108644 -3.37836684 0.07190091 7.06503969 17.01637887 -6.10919408 -13.63801203 -105.4050 135.4589 -50.5234 -122.6604 -7.2092 -150.3392 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 0 Mar04-2024 05:12:00 Nodes: 1 Procs: 1 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar04-2024 05:12:01 Nodes: 1 Procs: 1 Mar04-2024 05:12:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 05:12:03 Nodes: 1 Procs: 1 Mar04-2024 05:12:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 05:12:04 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -5.49185912 -5.51693954 -5.51892975 -5.52236396 -5.52343887 -5.52446507 -5.52484581 -5.52482477 -5.52486317 -5.52488398 -5.52488270 -5.52486509 GEOMETRY CONVERGED