ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:57:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 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 Mar08-2024 14:57:23 Nodes: 1 Procs: 1 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:57:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.71 0.07 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 Mar08-2024 14:57:23 Nodes: 1 Procs: 1 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 0 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:57:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 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 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 Mar08-2024 14:57:23 Nodes: 1 Procs: 1 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 0 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Mar08-2024 14:57:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:57:28 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 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 Mar08-2024 14:57:23 Nodes: 1 Procs: 1 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 0 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Mar08-2024 14:57:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 14:57:28 Nodes: 1 Procs: 1 Mar08-2024 14:57:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:57:29 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1351.127399999999 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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 Mar08-2024 14:57:28 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar08-2024 14:57:26 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Mar08-2024 14:57:25 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar08-2024 14:57:24 1 1 Hydrogen TZP 1 1 -9.17985140 0.02581324 0.00100000 F 0.00629615 0.00066667 F 0.02581324 0.00629615 0.02993532 0.01000000 F 0.00899641 0.00666667 F Cartesian 1351.127399999999 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Gb(Abramov) 0.9838729E-01 Vb(Abramov) -0.1169526E+00 Hb(Abramov) -0.1856532E-01 Ex_ueg -0.2665819E-01 Ec_ueg -0.4296119E-02 Delta_ex -0.2954938E-01 Delta_ec 0.8832152E-02 Delta_et -0.1050783E+00 Pxc 0.6205179E+01 Qxc -0.3345660E+01 3,-1 34 3 -1 -3.658842 -2.569731 -1.561229 Rho 0.3355436E+00 |GRAD(Rho)| 0.3859363E-15 GRAD(Rho)x -0.6496107E-16 GRAD(Rho)y 0.2392233E-15 GRAD(Rho)z 0.2958025E-15 Laplacian -0.1715444E+01 (-1/4)Del**2(Rho)) 0.4288609E+00 Diamond 0.6332719E+01 Metallicity -0.6508562E+01 Ellipticity 0.8656156E-02 Gb(Abramov) 0.1793040E+00 Vb(Abramov) -0.7874689E+00 Hb(Abramov) -0.6081649E+00 Ex_ueg -0.1722068E+00 Ec_ueg -0.2129484E-01 Delta_ex 0.1740811E+00 Delta_ec 0.5977312E-01 Delta_et -0.1447031E+01 Pxc 0.8086787E+01 Qxc 0.2912364E+01 3,-1 35 3 -1 -1.126298 -3.486142 -0.270076 Rho 0.1615434E+00 |GRAD(Rho)| 0.1721439E-15 GRAD(Rho)x -0.1713853E-15 GRAD(Rho)y 0.1614106E-16 GRAD(Rho)z -0.2574980E-18 Laplacian 0.5887790E+00 (-1/4)Del**2(Rho)) -0.1471948E+00 Diamond 0.1331932E+01 Metallicity 0.5608017E+01 Ellipticity 0.8392695E-01 Gb(Abramov) 0.2357083E+00 Vb(Abramov) -0.3242218E+00 Hb(Abramov) -0.8851353E-01 Ex_ueg -0.6497862E-01 Ec_ueg -0.9186503E-02 Delta_ex -0.6464752E-01 Delta_ec 0.1510865E-01 Delta_et -0.2042563E+00 Pxc 0.7073270E+01 Qxc -0.4278841E+01 3,-1 36 3 +1 -1.523228 -2.669923 0.233385 Rho 0.4644943E-01 |GRAD(Rho)| 0.3480538E-15 GRAD(Rho)x -0.2722593E-15 GRAD(Rho)y 0.2101324E-15 GRAD(Rho)z 0.5348562E-16 Laplacian 0.1780929E+00 (-1/4)Del**2(Rho)) -0.4452322E-01 Diamond 0.4225713E-01 Metallicity 0.2322384E+01 Ellipticity -0.3179300E+01 Gb(Abramov) 0.4691548E-01 Vb(Abramov) -0.4930774E-01 Hb(Abramov) -0.2392261E-02 Ex_ueg -0.1233178E-01 Ec_ueg -0.2219572E-02 Delta_ex -0.1251625E-01 Delta_ec 0.1962839E-02 Delta_et -0.1955194E-01 Pxc 0.5555924E+01 Qxc -0.6376605E+01 3,+1 37 3 -1 -1.822194 -1.900845 0.740108 Rho 0.1577313E+00 |GRAD(Rho)| 0.4054305E-16 GRAD(Rho)x -0.2412350E-17 GRAD(Rho)y -0.3213304E-16 GRAD(Rho)z 0.2460461E-16 Laplacian 0.5510728E+00 (-1/4)Del**2(Rho)) -0.1377682E+00 Diamond 0.1210074E+01 Metallicity 0.5757939E+01 Ellipticity 0.8150392E-01 Gb(Abramov) 0.2240556E+00 Vb(Abramov) -0.3103431E+00 Hb(Abramov) -0.8628743E-01 Ex_ueg -0.6294222E-01 Ec_ueg -0.8940248E-02 Delta_ex -0.6014023E-01 Delta_ec 0.1420375E-01 Delta_et -0.1913480E+00 Pxc 0.7040321E+01 Qxc -0.4234108E+01 3,-1 38 3 -1 -0.150972 -4.349913 0.549551 Rho 0.2366202E+00 |GRAD(Rho)| 0.6260807E-15 GRAD(Rho)x -0.2306640E-16 GRAD(Rho)y 0.5388485E-15 GRAD(Rho)z -0.3179423E-15 Laplacian 0.8426808E+00 (-1/4)Del**2(Rho)) -0.2106702E+00 Diamond 0.2942804E+01 Metallicity 0.7402355E+01 Ellipticity 0.1488369E-01 Gb(Abramov) 0.4003561E+00 Vb(Abramov) -0.5900419E+00 Hb(Abramov) -0.1896859E+00 Ex_ueg -0.1080905E+00 Ec_ueg -0.1420579E-01 Delta_ex -0.1015069E+00 Delta_ec 0.1881887E-01 Delta_et -0.2610841E+00 Pxc 0.7608904E+01 Qxc -0.5393892E+01 3,-1 39 3 -1 -0.595159 -2.693598 0.565016 Rho 0.1122398E+00 |GRAD(Rho)| 0.6435956E-15 GRAD(Rho)x 0.2321921E-15 GRAD(Rho)y -0.5318689E-15 GRAD(Rho)z -0.2782402E-15 Laplacian 0.4208032E+00 (-1/4)Del**2(Rho)) -0.1052008E+00 Diamond 0.5993416E+00 Metallicity 0.4276734E+01 Ellipticity 0.8508707E-01 Gb(Abramov) 0.1451198E+00 Vb(Abramov) -0.1850389E+00 Hb(Abramov) -0.3991904E-01 Ex_ueg -0.3998658E-01 Ec_ueg -0.6072281E-02 Delta_ex -0.4210308E-01 Delta_ec 0.1137734E-01 Delta_et -0.1444004E+00 Pxc 0.6585100E+01 Qxc -0.3700607E+01 3,-1 40 3 -1 1.585770 -3.204195 -1.531115 Rho 0.4409773E-01 |GRAD(Rho)| 0.3855430E-16 GRAD(Rho)x 0.2349878E-16 GRAD(Rho)y -0.2547475E-16 GRAD(Rho)z -0.1689020E-16 Laplacian 0.1239724E+00 (-1/4)Del**2(Rho)) -0.3099310E-01 Diamond 0.8075264E-01 Metallicity 0.3059486E+01 Ellipticity 0.1446849E-01 Gb(Abramov) 0.3646590E-01 Vb(Abramov) -0.4193869E-01 Hb(Abramov) -0.5472794E-02 Ex_ueg -0.1150641E-01 Ec_ueg -0.2091314E-02 Delta_ex -0.1130350E-01 Delta_ec 0.6224144E-02 Delta_et -0.6395931E-01 Pxc 0.5502003E+01 Qxc -0.1816073E+01 3,-1 41 3 +1 1.591831 -2.906412 -0.688515 Rho 0.1451366E-01 |GRAD(Rho)| 0.1505026E-16 GRAD(Rho)x -0.1271403E-16 GRAD(Rho)y -0.5670962E-17 GRAD(Rho)z 0.5718717E-17 Laplacian 0.6632712E-01 (-1/4)Del**2(Rho)) -0.1658178E-01 Diamond 0.3401813E-02 Metallicity 0.8971881E+00 Ellipticity -0.1411320E+01 Gb(Abramov) 0.1353402E-01 Vb(Abramov) -0.1048625E-01 Hb(Abramov) 0.3047764E-02 Ex_ueg -0.2614694E-02 Ec_ueg -0.5768170E-03 Delta_ex -0.3418217E-02 Delta_ec 0.8412231E-03 Delta_et -0.6618557E-02 Pxc 0.4532970E+01 Qxc -0.4063390E+01 3,+1 42 3 -1 0.697295 -3.067512 0.421896 Rho 0.1249156E+00 |GRAD(Rho)| 0.2232041E-15 GRAD(Rho)x 0.2176536E-15 GRAD(Rho)y -0.4754904E-16 GRAD(Rho)z -0.1364062E-16 Laplacian 0.5143999E+00 (-1/4)Del**2(Rho)) -0.1286000E+00 Diamond 0.8494132E+00 Metallicity 0.4181576E+01 Ellipticity 0.2908247E-01 Gb(Abramov) 0.1753584E+00 Vb(Abramov) -0.2221168E+00 Hb(Abramov) -0.4675843E-01 Ex_ueg -0.4611836E-01 Ec_ueg -0.6857664E-02 Delta_ex -0.5300267E-01 Delta_ec 0.1393173E-01 Delta_et -0.1808084E+00 Pxc 0.6725083E+01 Qxc -0.3804457E+01 3,-1 43 3 -1 2.295528 2.096597 0.316770 Rho 0.1483696E+00 |GRAD(Rho)| 0.5008156E-12 GRAD(Rho)x 0.4438582E-12 GRAD(Rho)y -0.2182245E-12 GRAD(Rho)z -0.7864025E-13 Laplacian 0.6148525E+00 (-1/4)Del**2(Rho)) -0.1537131E+00 Diamond 0.1235831E+01 Metallicity 0.4660337E+01 Ellipticity 0.1757585E-01 Gb(Abramov) 0.2218679E+00 Vb(Abramov) -0.2900227E+00 Hb(Abramov) -0.6815478E-01 Ex_ueg -0.5801119E-01 Ec_ueg -0.8339230E-02 Delta_ex -0.6591381E-01 Delta_ec 0.1575231E-01 Delta_et -0.2096227E+00 Pxc 0.6956421E+01 Qxc -0.4184391E+01 3,-1 44 3 -1 3.796290 1.893170 0.753920 Rho 0.2354745E+00 |GRAD(Rho)| 0.6288420E-15 GRAD(Rho)x -0.4444687E-15 GRAD(Rho)y -0.2479570E-15 GRAD(Rho)z -0.3693335E-15 Laplacian 0.8341871E+00 (-1/4)Del**2(Rho)) -0.2085468E+00 Diamond 0.2903311E+01 Metallicity 0.7417478E+01 Ellipticity 0.7080904E-02 Gb(Abramov) 0.3968464E+00 Vb(Abramov) -0.5851460E+00 Hb(Abramov) -0.1882996E+00 Ex_ueg -0.1073933E+00 Ec_ueg -0.1412684E-01 Delta_ex -0.1003958E+00 Delta_ec 0.1872526E-01 Delta_et -0.2600311E+00 Pxc 0.7602071E+01 Qxc -0.5361518E+01 3,-1 45 3 -1 0.769976 2.916753 0.239277 Rho 0.1365337E+00 |GRAD(Rho)| 0.6152622E-13 GRAD(Rho)x 0.2315474E-13 GRAD(Rho)y -0.5047369E-13 GRAD(Rho)z -0.2649039E-13 Laplacian 0.5860971E+00 (-1/4)Del**2(Rho)) -0.1465243E+00 Diamond 0.1071754E+01 Metallicity 0.4256409E+01 Ellipticity 0.8757380E-02 Gb(Abramov) 0.2016274E+00 Vb(Abramov) -0.2567305E+00 Hb(Abramov) -0.5510311E-01 Ex_ueg -0.5192440E-01 Ec_ueg -0.7587132E-02 Delta_ex -0.6163497E-01 Delta_ec 0.1543778E-01 Delta_et -0.2031275E+00 Pxc 0.6843746E+01 Qxc -0.3992475E+01 3,-1 46 3 -1 3.594388 -1.837384 0.841123 Rho 0.2383611E+00 |GRAD(Rho)| 0.6485317E-15 GRAD(Rho)x -0.5545694E-15 GRAD(Rho)y 0.2809168E-15 GRAD(Rho)z -0.1847481E-15 Laplacian 0.8450054E+00 (-1/4)Del**2(Rho)) -0.2112513E+00 Diamond 0.2976800E+01 Metallicity 0.7472730E+01 Ellipticity 0.1199463E-01 Gb(Abramov) 0.4039383E+00 Vb(Abramov) -0.5966252E+00 Hb(Abramov) -0.1926869E+00 Ex_ueg -0.1091521E+00 Ec_ueg -0.1432589E-01 Delta_ex -0.1019801E+00 Delta_ec 0.1882758E-01 Delta_et -0.2612699E+00 Pxc 0.7619219E+01 Qxc -0.5416528E+01 3,-1 47 3 -1 3.382525 -0.723987 -0.198619 Rho 0.1308951E+00 |GRAD(Rho)| 0.3920313E-15 GRAD(Rho)x -0.2065473E-15 GRAD(Rho)y -0.2850368E-15 GRAD(Rho)z 0.1725711E-15 Laplacian 0.4866854E+00 (-1/4)Del**2(Rho)) -0.1216714E+00 Diamond 0.8498813E+00 Metallicity 0.4777899E+01 Ellipticity 0.6401542E-01 Gb(Abramov) 0.1780031E+00 Vb(Abramov) -0.2343349E+00 Hb(Abramov) -0.5633178E-01 Ex_ueg -0.4908507E-01 Ec_ueg -0.7231984E-02 Delta_ex -0.5070896E-01 Delta_ec 0.1303210E-01 Delta_et -0.1704669E+00 Pxc 0.6787220E+01 Qxc -0.3891082E+01 3,-1 48 3 -1 -2.878418 -0.865398 0.451490 Rho 0.1741891E+00 |GRAD(Rho)| 0.7438767E-16 GRAD(Rho)x -0.2454024E-16 GRAD(Rho)y -0.6689527E-16 GRAD(Rho)z -0.2136175E-16 Laplacian 0.7462920E+00 (-1/4)Del**2(Rho)) -0.1865730E+00 Diamond 0.1768433E+01 Metallicity 0.5016562E+01 Ellipticity 0.3913184E-01 Gb(Abramov) 0.2803745E+00 Vb(Abramov) -0.3741760E+00 Hb(Abramov) -0.9380149E-01 Ex_ueg -0.7184775E-01 Ec_ueg -0.1000955E-01 Delta_ex -0.8283726E-01 Delta_ec 0.1762605E-01 Delta_et -0.2373681E+00 Pxc 0.7177918E+01 Qxc -0.4699707E+01 3,-1 49 3 -1 -2.414098 2.832477 -0.411902 Rho 0.1601717E+00 |GRAD(Rho)| 0.3489719E-15 GRAD(Rho)x 0.1373278E-15 GRAD(Rho)y 0.3078863E-15 GRAD(Rho)z -0.9015819E-16 Laplacian 0.5959826E+00 (-1/4)Del**2(Rho)) -0.1489957E+00 Diamond 0.1325877E+01 Metallicity 0.5462051E+01 Ellipticity 0.8830602E-01 Gb(Abramov) 0.2349674E+00 Vb(Abramov) -0.3209392E+00 Hb(Abramov) -0.8597177E-01 Ex_ueg -0.6424402E-01 Ec_ueg -0.9097796E-02 Delta_ex -0.6522239E-01 Delta_ec 0.1518580E-01 Delta_et -0.2047184E+00 Pxc 0.7061493E+01 Qxc -0.4294960E+01 3,-1 50 3 -1 0.266716 -3.689324 -0.790397 Rho 0.2185105E+00 |GRAD(Rho)| 0.7087275E-13 GRAD(Rho)x -0.3340495E-13 GRAD(Rho)y 0.8200214E-14 GRAD(Rho)z 0.6196622E-13 Laplacian 0.8121398E+00 (-1/4)Del**2(Rho)) -0.2030349E+00 Diamond 0.2574264E+01 Metallicity 0.6726197E+01 Ellipticity 0.1478519E-01 Gb(Abramov) 0.3629655E+00 Vb(Abramov) -0.5228960E+00 Hb(Abramov) -0.1599305E+00 Ex_ueg -0.9720341E-01 Ec_ueg -0.1296627E-01 Delta_ex -0.9581216E-01 Delta_ec 0.1852756E-01 Delta_et -0.2558856E+00 Pxc 0.7496636E+01 Qxc -0.5171331E+01 3,-1 51 3 -1 -2.911573 0.906354 0.156043 Rho 0.9655287E-01 |GRAD(Rho)| 0.3133468E-15 GRAD(Rho)x 0.4981443E-16 GRAD(Rho)y 0.2860871E-15 GRAD(Rho)z -0.1177240E-15 Laplacian 0.4094236E+00 (-1/4)Del**2(Rho)) -0.1023559E+00 Diamond 0.5019605E+00 Metallicity 0.3420180E+01 Ellipticity 0.3244109E-01 Gb(Abramov) 0.1265832E+00 Vb(Abramov) -0.1508105E+00 Hb(Abramov) -0.2422730E-01 Ex_ueg -0.3271438E-01 Ec_ueg -0.5116715E-02 Delta_ex -0.3982397E-01 Delta_ec 0.1194838E-01 Delta_et -0.1478921E+00 Pxc 0.6393630E+01 Qxc -0.3333002E+01 3,-1 52 3 -1 -3.212650 1.710393 -1.052754 Rho 0.2294387E+00 |GRAD(Rho)| 0.2230647E-15 GRAD(Rho)x -0.8557066E-16 GRAD(Rho)y -0.1053031E-15 GRAD(Rho)z -0.1770502E-15 Laplacian 0.8392618E+00 (-1/4)Del**2(Rho)) -0.2098154E+00 Diamond 0.2809072E+01 Metallicity 0.7060361E+01 Ellipticity 0.2687914E-01 Gb(Abramov) 0.3867724E+00 Vb(Abramov) -0.5637294E+00 Hb(Abramov) -0.1769570E+00 Ex_ueg -0.1037387E+00 Ec_ueg -0.1371210E-01 Delta_ex -0.1002029E+00 Delta_ec 0.1875933E-01 Delta_et -0.2592691E+00 Pxc 0.7565485E+01 Qxc -0.5341496E+01 3,-1 53 3 -1 2.245963 -2.764009 -1.545885 Rho 0.3114855E+00 |GRAD(Rho)| 0.1483639E-14 GRAD(Rho)x 0.7793893E-15 GRAD(Rho)y -0.9940681E-15 GRAD(Rho)z -0.7781817E-15 Laplacian -0.1534145E+01 (-1/4)Del**2(Rho)) 0.3835364E+00 Diamond 0.5299048E+01 Metallicity -0.6428993E+01 Ellipticity 0.5814757E-02 Gb(Abramov) 0.1552678E+00 Vb(Abramov) -0.6940720E+00 Hb(Abramov) -0.5388042E+00 Ex_ueg -0.1559440E+00 Ec_ueg -0.1952088E-01 Delta_ex 0.1507565E+00 Delta_ec 0.5425456E-01 Delta_et -0.1271085E+01 Pxc 0.7988575E+01 Qxc 0.2778689E+01 3,-1 54 3 -1 -0.108915 4.089059 0.561043 Rho 0.2300468E+00 |GRAD(Rho)| 0.1756213E-13 GRAD(Rho)x 0.1175848E-13 GRAD(Rho)y -0.1219196E-13 GRAD(Rho)z 0.4639247E-14 Laplacian 0.8362999E+00 (-1/4)Del**2(Rho)) -0.2090750E+00 Diamond 0.2814371E+01 Metallicity 0.7116689E+01 Ellipticity 0.2425589E-01 Gb(Abramov) 0.3873703E+00 Vb(Abramov) -0.5656655E+00 Hb(Abramov) -0.1782953E+00 Ex_ueg -0.1041054E+00 Ec_ueg -0.1375379E-01 Delta_ex -0.9995336E-01 Delta_ec 0.1874194E-01 Delta_et -0.2593244E+00 Pxc 0.7569216E+01 Qxc -0.5333137E+01 3,-1 55 3 -1 -3.361315 -1.937107 -0.403370 Rho 0.1323990E+00 |GRAD(Rho)| 0.1374881E-13 GRAD(Rho)x 0.6364097E-14 GRAD(Rho)y 0.4031945E-14 GRAD(Rho)z 0.1150093E-13 Laplacian 0.4695801E+00 (-1/4)Del**2(Rho)) -0.1173950E+00 Diamond 0.8371091E+00 Metallicity 0.5047134E+01 Ellipticity 0.1361673E+00 Gb(Abramov) 0.1770148E+00 Vb(Abramov) -0.2366345E+00 Hb(Abramov) -0.5961973E-01 Ex_ueg -0.4983848E-01 Ec_ueg -0.7326508E-02 Delta_ex -0.4912910E-01 Delta_ec 0.1266109E-01 Delta_et -0.1661532E+00 Pxc 0.6802488E+01 Qxc -0.3880322E+01 3,-1 56 3 -1 -3.280087 -2.170075 1.137384 Rho 0.2303814E+00 |GRAD(Rho)| 0.6936352E-15 GRAD(Rho)x 0.3159907E-15 GRAD(Rho)y 0.1485357E-15 GRAD(Rho)z -0.5993470E-15 Laplacian 0.7932591E+00 (-1/4)Del**2(Rho)) -0.1983148E+00 Diamond 0.2714716E+01 Metallicity 0.7521028E+01 Ellipticity 0.4910752E-03 Gb(Abramov) 0.3807983E+00 Vb(Abramov) -0.5632819E+00 Hb(Abramov) -0.1824836E+00 Ex_ueg -0.1043074E+00 Ec_ueg -0.1377674E-01 Delta_ex -0.9507275E-01 Delta_ec 0.1817650E-01 Delta_et -0.2532181E+00 Pxc 0.7571265E+01 Qxc -0.5230531E+01 3,-1 57 3 -1 0.210023 3.671284 -0.914046 Rho 0.2307455E+00 |GRAD(Rho)| 0.2790315E-15 GRAD(Rho)x 0.1270685E-15 GRAD(Rho)y 0.2344316E-15 GRAD(Rho)z -0.8218252E-16 Laplacian 0.8442578E+00 (-1/4)Del**2(Rho)) -0.2110645E+00 Diamond 0.2851890E+01 Metallicity 0.7085332E+01 Ellipticity 0.2734769E-01 Gb(Abramov) 0.3899532E+00 Vb(Abramov) -0.5688420E+00 Hb(Abramov) -0.1788888E+00 Ex_ueg -0.1045272E+00 Ec_ueg -0.1380172E-01 Delta_ex -0.1009860E+00 Delta_ec 0.1890714E-01 Delta_et -0.2616611E+00 Pxc 0.7573491E+01 Qxc -0.5341157E+01 3,-1 58 3 -1 -3.534073 2.217947 0.394799 Rho 0.2280849E+00 |GRAD(Rho)| 0.9236377E-13 GRAD(Rho)x 0.6601138E-13 GRAD(Rho)y -0.2613805E-13 GRAD(Rho)z -0.5907931E-13 Laplacian 0.8340754E+00 (-1/4)Del**2(Rho)) -0.2085188E+00 Diamond 0.2772167E+01 Metallicity 0.7034536E+01 Ellipticity 0.2554234E-01 Gb(Abramov) 0.3834848E+00 Vb(Abramov) -0.5584507E+00 Hb(Abramov) -0.1749659E+00 Ex_ueg -0.1029233E+00 Ec_ueg -0.1361935E-01 Delta_ex -0.9943214E-01 Delta_ec 0.1867811E-01 Delta_et -0.2580872E+00 Pxc 0.7557141E+01 Qxc -0.5323460E+01 3,-1 59 3 -1 -0.569326 2.449209 0.126381 Rho 0.1326161E+00 |GRAD(Rho)| 0.1088267E-12 GRAD(Rho)x 0.1047017E-12 GRAD(Rho)y -0.2226026E-13 GRAD(Rho)z 0.1962868E-13 Laplacian 0.4792499E+00 (-1/4)Del**2(Rho)) -0.1198125E+00 Diamond 0.8324228E+00 Metallicity 0.4958821E+01 Ellipticity 0.8104889E-01 Gb(Abramov) 0.1788964E+00 Vb(Abramov) -0.2379804E+00 Hb(Abramov) -0.5908396E-01 Ex_ueg -0.4994748E-01 Ec_ueg -0.7340166E-02 Delta_ex -0.4988338E-01 Delta_ec 0.1242199E-01 Delta_et -0.1621375E+00 Pxc 0.6804680E+01 Qxc -0.4015733E+01 3,-1 60 3 -1 -1.133356 3.491831 -0.344965 Rho 0.1154140E+00 |GRAD(Rho)| 0.3821236E-15 GRAD(Rho)x 0.3635330E-15 GRAD(Rho)y -0.8379528E-16 GRAD(Rho)z 0.8270769E-16 Laplacian 0.4382758E+00 (-1/4)Del**2(Rho)) -0.1095689E+00 Diamond 0.6474438E+00 Metallicity 0.4301600E+01 Ellipticity 0.6362703E-01 Gb(Abramov) 0.1515996E+00 Vb(Abramov) -0.1936302E+00 Hb(Abramov) -0.4203064E-01 Ex_ueg -0.4150144E-01 Ec_ueg -0.6267887E-02 Delta_ex -0.4416924E-01 Delta_ec 0.1182210E-01 Delta_et -0.1508781E+00 Pxc 0.6621280E+01 Qxc -0.3736158E+01 3,-1 61 3 -1 2.832342 -1.899538 -0.626274 Rho 0.1431876E+00 |GRAD(Rho)| 0.5802182E-12 GRAD(Rho)x -0.3048510E-13 GRAD(Rho)y -0.2310502E-12 GRAD(Rho)z -0.5313565E-12 Laplacian 0.5148900E+00 (-1/4)Del**2(Rho)) -0.1287225E+00 Diamond 0.1010572E+01 Metallicity 0.5244948E+01 Ellipticity 0.1397333E+00 Gb(Abramov) 0.1983388E+00 Vb(Abramov) -0.2679551E+00 Hb(Abramov) -0.6961630E-01 Ex_ueg -0.5532554E-01 Ec_ueg -0.8008860E-02 Delta_ex -0.5492038E-01 Delta_ec 0.1366506E-01 Delta_et -0.1816739E+00 Pxc 0.6908043E+01 Qxc -0.4019036E+01 3,-1 62 3 -1 2.120501 -2.114597 0.541192 Rho 0.1575054E+00 |GRAD(Rho)| 0.8979361E-15 GRAD(Rho)x 0.7476116E-15 GRAD(Rho)y 0.4086358E-15 GRAD(Rho)z 0.2835189E-15 Laplacian 0.6754557E+00 (-1/4)Del**2(Rho)) -0.1688639E+00 Diamond 0.1452634E+01 Metallicity 0.4686431E+01 Ellipticity 0.2561261E-01 Gb(Abramov) 0.2444708E+00 Vb(Abramov) -0.3200776E+00 Hb(Abramov) -0.7560687E-01 Ex_ueg -0.6282210E-01 Ec_ueg -0.8925688E-02 Delta_ex -0.7342704E-01 Delta_ec 0.1694903E-01 Delta_et -0.2271632E+00 Pxc 0.7038348E+01 Qxc -0.4332226E+01 3,-1 63 3 -1 2.492637 -0.683441 0.751285 Rho 0.1860954E+00 |GRAD(Rho)| 0.1463682E-11 GRAD(Rho)x 0.5658580E-12 GRAD(Rho)y -0.1225651E-11 GRAD(Rho)z -0.5656396E-12 Laplacian 0.6713443E+00 (-1/4)Del**2(Rho)) -0.1678361E+00 Diamond 0.1787822E+01 Metallicity 0.6226258E+01 Ellipticity 0.6492098E-01 Gb(Abramov) 0.2860559E+00 Vb(Abramov) -0.4042756E+00 Hb(Abramov) -0.1182198E+00 Ex_ueg -0.7846919E-01 Ec_ueg -0.1079294E-01 Delta_ex -0.7626586E-01 Delta_ec 0.1645161E-01 Delta_et -0.2257632E+00 Pxc 0.7270415E+01 Qxc -0.4635769E+01 3,-1 64 3 -1 -2.345737 -2.674478 -0.092876 Rho 0.1004245E+00 |GRAD(Rho)| 0.1946004E-14 GRAD(Rho)x 0.1848009E-14 GRAD(Rho)y 0.6084407E-15 GRAD(Rho)z 0.3990203E-16 Laplacian 0.3573674E+00 (-1/4)Del**2(Rho)) -0.8934186E-01 Diamond 0.4403418E+00 Metallicity 0.4183734E+01 Ellipticity 0.6064299E-01 Gb(Abramov) 0.1218583E+00 Vb(Abramov) -0.1543748E+00 Hb(Abramov) -0.3251648E-01 Ex_ueg -0.3447501E-01 Ec_ueg -0.5350772E-02 Delta_ex -0.3475192E-01 Delta_ec 0.9761483E-02 Delta_et -0.1211201E+00 Pxc 0.6442998E+01 Qxc -0.3560107E+01 3,-1 65 3 -1 3.515306 0.725156 -0.295878 Rho 0.1443020E+00 |GRAD(Rho)| 0.1212888E-15 GRAD(Rho)x 0.8133549E-16 GRAD(Rho)y 0.7922807E-16 GRAD(Rho)z 0.4264303E-16 Laplacian 0.5292695E+00 (-1/4)Del**2(Rho)) -0.1323174E+00 Diamond 0.1034393E+01 Metallicity 0.5168805E+01 Ellipticity 0.8137954E-01 Gb(Abramov) 0.2021987E+00 Vb(Abramov) -0.2720800E+00 Hb(Abramov) -0.6988133E-01 Ex_ueg -0.5590039E-01 Ec_ueg -0.8079763E-02 Delta_ex -0.5641237E-01 Delta_ec 0.1375597E-01 Delta_et -0.1825437E+00 Pxc 0.6918568E+01 Qxc -0.4100938E+01 3,-1 66 3 -1 3.376812 2.121820 -0.680011 Rho 0.2298223E+00 |GRAD(Rho)| 0.1316162E-12 GRAD(Rho)x -0.2755849E-13 GRAD(Rho)y -0.6914201E-13 GRAD(Rho)z 0.1085484E-12 Laplacian 0.8775762E+00 (-1/4)Del**2(Rho)) -0.2193940E+00 Diamond 0.2927976E+01 Metallicity 0.6770933E+01 Ellipticity 0.2315379E-01 Gb(Abramov) 0.3938464E+00 Vb(Abramov) -0.5682988E+00 Hb(Abramov) -0.1744524E+00 Ex_ueg -0.1039700E+00 Ec_ueg -0.1373839E-01 Delta_ex -0.1047369E+00 Delta_ec 0.1945270E-01 Delta_et -0.2682300E+00 Pxc 0.7567839E+01 Qxc -0.5384182E+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 24 25 26 27 28 29 30 31 32 33 46 54 45 57 60 59 48 51 38 35 42 50 39 64 56 55 37 43 65 44 66 33 61 53 62 47 63 58 49 52 30 40 34 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 29 1.747460 1.760695 1.944638 1.759544 2.034811 1.986701 1.824953 2.081930 1.749871 1.905522 1.987398 1.780591 2.049175 2.078031 1.733807 1.961959 1.891027 1.915667 1.947698 1.751479 1.759323 2.169860 1.954448 1.004351 1.891766 1.989081 1.849260 1.764078 1.905147 1.761654 1.972529 1.709502 0.980745 1.747463 1.760717 1.944917 1.759563 2.035101 1.986895 1.825394 2.082139 1.749892 1.905788 1.987729 1.780649 2.049282 2.078328 1.733812 1.963186 1.891602 1.915963 1.948031 1.751544 1.759361 2.170188 1.955138 1.004473 1.892267 1.989284 1.849368 1.764091 1.905317 1.761676 1.972604 1.713167 0.980825 20 23 23 21 24 23 23 25 21 23 23 22 24 25 21 23 23 23 23 23 22 25 23 17 23 23 22 23 23 22 23 22 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O W O W O Mo O W O W O W O O O O O O O O O O O O O O O H H -0.8223 2.3145 -0.9124 2.3609 -0.8493 2.2653 -0.8280 2.3120 -0.8325 2.4232 -0.8519 2.2955 -0.9968 -0.8382 -0.9788 -0.9885 -0.9859 -0.7438 -0.8361 -0.8293 -0.9797 -0.8703 -0.7674 -0.8404 -0.9074 -0.9415 -0.9838 0.3019 0.3112 1.9615 2.1179 1.9441 2.1203 1.9565 1.9934 1.9612 2.1234 1.8765 2.1104 1.9556 2.1200 1.9255 1.9570 1.9455 1.9336 1.9406 1.9761 1.9593 1.9566 1.9382 1.9591 1.8876 1.9575 1.9518 1.9499 1.9442 0.5395 0.5793 4.8264 6.1563 4.9405 6.1336 4.8603 6.1076 4.8325 6.1435 4.9242 6.1333 4.8641 6.1550 5.0422 4.8484 5.0008 5.0242 5.0103 4.7347 4.8429 4.8400 5.0063 4.8774 4.8487 4.8503 4.9219 4.9563 5.0045 0.1586 0.1094 0.0344 3.3836 0.0279 3.3576 0.0326 3.6337 0.0343 3.3936 0.0318 3.3048 0.0321 3.4018 0.0291 0.0328 0.0325 0.0308 0.0349 0.0329 0.0339 0.0327 0.0352 0.0338 0.0312 0.0326 0.0338 0.0353 0.0351 0.0000 0.0000 0.0000 14.0277 0.0000 14.0276 0.0000 0.0000 0.0000 14.0275 0.0000 14.0284 0.0000 14.0277 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 21 22 23 24 25 26 27 28 29 O W O W O Mo O W O W O W O O O O O O O O O O O O O O O H H -0.864336 2.419662 -1.090424 2.427924 -0.897990 3.121442 -0.869509 2.419995 -0.660489 2.454828 -0.901515 2.413698 -0.983848 -0.890863 -1.045423 -0.953878 -0.982374 -1.020376 -0.879836 -0.883526 -0.987838 -0.822789 -0.710830 -0.892214 -1.081039 -0.955098 -0.992124 0.032410 0.076361 -0.751524 1.917249 -0.821206 1.900531 -0.803212 2.309793 -0.769143 1.932077 -0.805251 1.939109 -0.795491 1.925727 -0.739458 -0.778914 -0.831417 -0.736145 -0.803676 -0.778610 -0.783603 -0.780572 -0.841447 -0.729916 -0.879474 -0.775335 -0.861640 -0.790933 -0.738996 0.311459 0.360014 -0.756471 2.038512 -0.899373 2.041234 -0.803089 2.369419 -0.775806 2.073250 -0.783297 2.055808 -0.790677 2.043184 -0.823472 -0.800524 -0.966177 -0.793795 -0.864484 -0.753142 -0.797569 -0.805081 -0.856085 -0.748526 -0.933323 -0.793003 -0.887983 -0.828852 -0.893790 0.270243 0.462868 -4.04988124 -8.86468756 -1.19258754 9.81868060 -55.52484899 4.53541392 2.55542507 -57.63624160 15.91780094 113.16109060 -188.0249 227.0226 -55.3981 -211.7298 -21.7476 -249.8777 Mar08-2024 14:57:23 Nodes: 1 Procs: 1 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 0 Mar08-2024 14:57:24 Nodes: 1 Procs: 1 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 14:57:25 Nodes: 1 Procs: 1 Mar08-2024 14:57:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 14:57:28 Nodes: 1 Procs: 1 Mar08-2024 14:57:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 14:57:29 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -9.17985140 -9.18075767 -9.18128592 -9.18185179 -9.18200606 -9.18232620 -9.18244076 -9.18260004 -9.18276677 -9.18280008 -9.18280371 -9.18281578 -9.18283694 GEOMETRY CONVERGED