ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:05:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar09-2024 19:05:49 Nodes: 1 Procs: 1 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:05:50 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 Mar09-2024 19:05:49 Nodes: 1 Procs: 1 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 0 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:05:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.03 1.40 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 Mar09-2024 19:05:49 Nodes: 1 Procs: 1 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 0 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Mar09-2024 19:05:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:05:54 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) 0.43 0.05 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 Mar09-2024 19:05:49 Nodes: 1 Procs: 1 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 0 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Mar09-2024 19:05:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 19:05:54 Nodes: 1 Procs: 1 Mar09-2024 19:05:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:05:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 999.5274000000005 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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 Mar09-2024 19:05:54 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar09-2024 19:05:51 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar09-2024 19:05:52 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar09-2024 19:05:50 1 1 Hydrogen TZP 1 1 -8.95239008 0.02262847 0.00100000 F 0.00393635 0.00066667 F 0.02262847 0.00393635 0.02350104 0.01000000 F 0.00907951 0.00666667 F Cartesian 999.5274000000005 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3,-3 28 3 -3 1.346930 -1.807479 -1.829221 Rho 0.4571158E+00 3,-3 29 3 -3 -4.157921 -2.693726 -0.913356 Rho 0.4672770E+00 3,-3 30 3 +1 -1.148665 2.338059 -0.472885 Rho 0.4646198E-01 |GRAD(Rho)| 0.4513508E-16 GRAD(Rho)x 0.1750341E-16 GRAD(Rho)y -0.2339339E-16 GRAD(Rho)z 0.3440284E-16 Laplacian 0.1682649E+00 (-1/4)Del**2(Rho)) -0.4206623E-01 Diamond 0.3520700E-01 Metallicity 0.2459135E+01 Ellipticity -0.2459205E+01 Gb(Abramov) 0.4528524E-01 Vb(Abramov) -0.4850426E-01 Hb(Abramov) -0.3219013E-02 Ex_ueg -0.1233622E-01 Ec_ueg -0.2220259E-02 Delta_ex -0.1160150E-01 Delta_ec 0.1452849E-02 Delta_et -0.1422896E-01 Pxc 0.5556206E+01 Qxc -0.7985340E+01 3,+1 31 3 -1 -3.316064 1.884022 -0.220774 Rho 0.2287409E+00 |GRAD(Rho)| 0.5742085E-16 GRAD(Rho)x 0.1539567E-16 GRAD(Rho)y -0.4092863E-16 GRAD(Rho)z 0.3721524E-16 Laplacian 0.8405709E+00 (-1/4)Del**2(Rho)) -0.2101427E+00 Diamond 0.2799509E+01 Metallicity 0.7013670E+01 Ellipticity 0.2732196E-01 Gb(Abramov) 0.3857404E+00 Vb(Abramov) -0.5613381E+00 Hb(Abramov) -0.1755977E+00 Ex_ueg -0.1033182E+00 Ec_ueg -0.1366428E-01 Delta_ex -0.1002590E+00 Delta_ec 0.1876820E-01 Delta_et -0.2592017E+00 Pxc 0.7561190E+01 Qxc -0.5341963E+01 3,-1 32 3 -1 -2.053649 2.245023 -0.965236 Rho 0.1476342E+00 |GRAD(Rho)| 0.2106680E-13 GRAD(Rho)x -0.1969109E-13 GRAD(Rho)y 0.1187378E-14 GRAD(Rho)z 0.7393310E-14 Laplacian 0.5553194E+00 (-1/4)Del**2(Rho)) -0.1388298E+00 Diamond 0.1119475E+01 Metallicity 0.5117390E+01 Ellipticity 0.7679067E-01 Gb(Abramov) 0.2109610E+00 Vb(Abramov) -0.2830921E+00 Hb(Abramov) -0.7213113E-01 Ex_ueg -0.5762810E-01 Ec_ueg -0.8292240E-02 Delta_ex -0.5956045E-01 Delta_ec 0.1442520E-01 Delta_et -0.1922303E+00 Pxc 0.6949642E+01 Qxc -0.4128916E+01 3,-1 33 3 -1 -0.840900 3.019555 -0.973597 Rho 0.1235903E+00 |GRAD(Rho)| 0.2903694E-12 GRAD(Rho)x -0.3436846E-13 GRAD(Rho)y 0.1889734E-12 GRAD(Rho)z -0.2177665E-12 Laplacian 0.4588372E+00 (-1/4)Del**2(Rho)) -0.1147093E+00 Diamond 0.7366497E+00 Metallicity 0.4605342E+01 Ellipticity 0.8074365E-01 Gb(Abramov) 0.1645188E+00 Vb(Abramov) -0.2143283E+00 Hb(Abramov) -0.4980949E-01 Ex_ueg -0.4546713E-01 Ec_ueg -0.6775026E-02 Delta_ex -0.4701097E-01 Delta_ec 0.1219629E-01 Delta_et -0.1575517E+00 Pxc 0.6710990E+01 Qxc -0.3854530E+01 3,-1 34 3 +1 1.098723 -2.401555 -1.064443 Rho 0.1344494E-01 |GRAD(Rho)| 0.2844211E-15 GRAD(Rho)x 0.1882707E-15 GRAD(Rho)y 0.1302375E-15 GRAD(Rho)z 0.1687831E-15 Laplacian 0.5554138E-01 (-1/4)Del**2(Rho)) -0.1388534E-01 Diamond 0.2490908E-02 Metallicity 0.9431805E+00 Ellipticity -0.1456834E+01 Gb(Abramov) 0.1143963E-01 Vb(Abramov) -0.8993910E-02 Hb(Abramov) 0.2445717E-02 Ex_ueg -0.2361187E-02 Ec_ueg -0.5266768E-03 Delta_ex -0.2786145E-02 Delta_ec 0.6719213E-03 Delta_et -0.5214770E-02 Pxc 0.4483179E+01 Qxc -0.4146534E+01 3,+1 35 3 -1 0.896061 -2.286658 -1.861357 Rho 0.2966719E-01 |GRAD(Rho)| 0.1804168E-16 GRAD(Rho)x -0.1507409E-16 GRAD(Rho)y -0.1954366E-17 GRAD(Rho)z -0.9718768E-17 Laplacian 0.9447372E-01 (-1/4)Del**2(Rho)) -0.2361843E-01 Diamond 0.3393511E-01 Metallicity 0.2073781E+01 Ellipticity 0.4877829E-01 Gb(Abramov) 0.2390886E-01 Vb(Abramov) -0.2419929E-01 Hb(Abramov) -0.2904315E-03 Ex_ueg -0.6782976E-02 Ec_ueg -0.1326453E-02 Delta_ex -0.7733509E-02 Delta_ec 0.4426532E-02 Delta_et -0.4043988E-01 Pxc 0.5113619E+01 Qxc -0.1747081E+01 3,-1 36 3 -1 -2.630282 0.871904 -1.211945 Rho 0.2309364E+00 |GRAD(Rho)| 0.3785819E-14 GRAD(Rho)x 0.4723733E-15 GRAD(Rho)y 0.2431378E-14 GRAD(Rho)z 0.2863161E-14 Laplacian 0.8464780E+00 (-1/4)Del**2(Rho)) -0.2116195E+00 Diamond 0.2852712E+01 Metallicity 0.7076496E+01 Ellipticity 0.2711506E-01 Gb(Abramov) 0.3906671E+00 Vb(Abramov) -0.5697147E+00 Hb(Abramov) -0.1790476E+00 Ex_ueg -0.1046426E+00 Ec_ueg -0.1381483E-01 Delta_ex -0.1012200E+00 Delta_ec 0.1885701E-01 Delta_et -0.2605774E+00 Pxc 0.7574656E+01 Qxc -0.5367762E+01 3,-1 37 3 -1 -0.384287 2.344380 0.006018 Rho 0.1220952E+00 |GRAD(Rho)| 0.2846586E-15 GRAD(Rho)x -0.2001912E-15 GRAD(Rho)y 0.1355727E-15 GRAD(Rho)z -0.1502467E-15 Laplacian 0.4282696E+00 (-1/4)Del**2(Rho)) -0.1070674E+00 Diamond 0.6727277E+00 Metallicity 0.4834965E+01 Ellipticity 0.8166305E-01 Gb(Abramov) 0.1576561E+00 Vb(Abramov) -0.2082448E+00 Hb(Abramov) -0.5058873E-01 Ex_ueg -0.4473523E-01 Ec_ueg -0.6681942E-02 Delta_ex -0.4368783E-01 Delta_ec 0.1130268E-01 Delta_et -0.1455126E+00 Pxc 0.6694944E+01 Qxc -0.3865262E+01 3,-1 38 3 -1 -1.596769 1.556209 0.029266 Rho 0.1420400E+00 |GRAD(Rho)| 0.2672810E-13 GRAD(Rho)x -0.2309839E-13 GRAD(Rho)y -0.2312627E-14 GRAD(Rho)z -0.1324793E-13 Laplacian 0.5135291E+00 (-1/4)Del**2(Rho)) -0.1283823E+00 Diamond 0.9745871E+00 Metallicity 0.5188787E+01 Ellipticity 0.8822917E-01 Gb(Abramov) 0.1966129E+00 Vb(Abramov) -0.2648435E+00 Hb(Abramov) -0.6823062E-01 Ex_ueg -0.5473510E-01 Ec_ueg -0.7935922E-02 Delta_ex -0.5441546E-01 Delta_ec 0.1320369E-01 Delta_et -0.1743907E+00 Pxc 0.6897132E+01 Qxc -0.4121231E+01 3,-1 39 3 -1 -1.302309 -3.430003 -0.365257 Rho 0.1414303E+00 |GRAD(Rho)| 0.2390755E-15 GRAD(Rho)x -0.2374809E-15 GRAD(Rho)y -0.1759118E-16 GRAD(Rho)z -0.2122368E-16 Laplacian 0.4994890E+00 (-1/4)Del**2(Rho)) -0.1248723E+00 Diamond 0.9627408E+00 Metallicity 0.5296528E+01 Ellipticity 0.9392368E-01 Gb(Abramov) 0.1934797E+00 Vb(Abramov) -0.2620872E+00 Hb(Abramov) -0.6860747E-01 Ex_ueg -0.5442206E-01 Ec_ueg -0.7897206E-02 Delta_ex -0.5308429E-01 Delta_ec 0.1323487E-01 Delta_et -0.1754922E+00 Pxc 0.6891305E+01 Qxc -0.4010940E+01 3,-1 40 3 +1 -1.443178 -2.766838 0.274472 Rho 0.4648596E-01 |GRAD(Rho)| 0.3628667E-16 GRAD(Rho)x 0.1718797E-16 GRAD(Rho)y 0.3195375E-16 GRAD(Rho)z -0.5044743E-18 Laplacian 0.1856374E+00 (-1/4)Del**2(Rho)) -0.4640934E-01 Diamond 0.4617352E-01 Metallicity 0.2230920E+01 Ellipticity -0.3381027E+01 Gb(Abramov) 0.4819549E-01 Vb(Abramov) -0.4998163E-01 Hb(Abramov) -0.1786144E-02 Ex_ueg -0.1234471E-01 Ec_ueg -0.2221571E-02 Delta_ex -0.1314814E-01 Delta_ec 0.2222207E-02 Delta_et -0.2224497E-01 Pxc 0.5556745E+01 Qxc -0.5916703E+01 3,+1 41 3 -1 -0.569780 -2.768884 0.376923 Rho 0.1031083E+00 |GRAD(Rho)| 0.2904704E-15 GRAD(Rho)x 0.7128799E-16 GRAD(Rho)y -0.2012584E-15 GRAD(Rho)z -0.1969419E-15 Laplacian 0.3716128E+00 (-1/4)Del**2(Rho)) -0.9290319E-01 Diamond 0.4761378E+00 Metallicity 0.4204152E+01 Ellipticity 0.8079268E-01 Gb(Abramov) 0.1270320E+00 Vb(Abramov) -0.1611608E+00 Hb(Abramov) -0.3412879E-01 Ex_ueg -0.3570889E-01 Ec_ueg -0.5513722E-02 Delta_ex -0.3641798E-01 Delta_ec 0.1019192E-01 Delta_et -0.1272394E+00 Pxc 0.6476369E+01 Qxc -0.3573221E+01 3,-1 42 3 -1 0.008230 4.027060 -0.242869 Rho 0.2211299E+00 |GRAD(Rho)| 0.2804843E-13 GRAD(Rho)x -0.1610460E-14 GRAD(Rho)y 0.2796456E-13 GRAD(Rho)z -0.1450663E-14 Laplacian 0.7933738E+00 (-1/4)Del**2(Rho)) -0.1983435E+00 Diamond 0.2559186E+01 Metallicity 0.7023405E+01 Ellipticity 0.3030403E-01 Gb(Abramov) 0.3644034E+00 Vb(Abramov) -0.5304633E+00 Hb(Abramov) -0.1660599E+00 Ex_ueg -0.9876013E-01 Ec_ueg -0.1314444E-01 Delta_ex -0.9393492E-01 Delta_ec 0.1812416E-01 Delta_et -0.2508290E+00 Pxc 0.7513454E+01 Qxc -0.5182857E+01 3,-1 43 3 -1 0.880380 2.884356 0.161055 Rho 0.1046972E+00 |GRAD(Rho)| 0.4288007E-12 GRAD(Rho)x -0.3142886E-12 GRAD(Rho)y 0.1329015E-12 GRAD(Rho)z -0.2596727E-12 Laplacian 0.4236259E+00 (-1/4)Del**2(Rho)) -0.1059065E+00 Diamond 0.5612587E+00 Metallicity 0.3783169E+01 Ellipticity 0.2465272E-01 Gb(Abramov) 0.1373813E+00 Vb(Abramov) -0.1688562E+00 Hb(Abramov) -0.3147486E-01 Ex_ueg -0.3644448E-01 Ec_ueg -0.5610459E-02 Delta_ex -0.4179927E-01 Delta_ec 0.1181937E-01 Delta_et -0.1483122E+00 Pxc 0.6495811E+01 Qxc -0.3536504E+01 3,-1 44 3 -1 3.052394 -0.401767 0.014374 Rho 0.8328214E-01 |GRAD(Rho)| 0.3867106E-14 GRAD(Rho)x -0.1908602E-14 GRAD(Rho)y -0.2004026E-14 GRAD(Rho)z 0.2701042E-14 Laplacian 0.3273387E+00 (-1/4)Del**2(Rho)) -0.8183466E-01 Diamond 0.3280900E+00 Metallicity 0.3343507E+01 Ellipticity 0.3445314E-01 Gb(Abramov) 0.1001589E+00 Vb(Abramov) -0.1184832E+00 Hb(Abramov) -0.1832425E-01 Ex_ueg -0.2686092E-01 Ec_ueg -0.4324017E-02 Delta_ex -0.3062330E-01 Delta_ec 0.9560307E-02 Delta_et -0.1143571E+00 Pxc 0.6212030E+01 Qxc -0.3203171E+01 3,-1 45 3 -1 -3.545047 -2.016927 0.327547 Rho 0.1304118E+00 |GRAD(Rho)| 0.8921208E-13 GRAD(Rho)x 0.6347959E-13 GRAD(Rho)y 0.2277883E-13 GRAD(Rho)z 0.5839745E-13 Laplacian 0.4739972E+00 (-1/4)Del**2(Rho)) -0.1184993E+00 Diamond 0.8261153E+00 Metallicity 0.4875650E+01 Ellipticity 0.1330049E+00 Gb(Abramov) 0.1752930E+00 Vb(Abramov) -0.2320868E+00 Hb(Abramov) -0.5679374E-01 Ex_ueg -0.4884361E-01 Ec_ueg -0.7201646E-02 Delta_ex -0.4936784E-01 Delta_ec 0.1274765E-01 Delta_et -0.1667249E+00 Pxc 0.6782285E+01 Qxc -0.3872703E+01 3,-1 46 3 -1 -2.631948 0.659441 0.251662 Rho 0.1013637E+00 |GRAD(Rho)| 0.2898733E-15 GRAD(Rho)x -0.1527116E-16 GRAD(Rho)y -0.2311180E-15 GRAD(Rho)z 0.1742923E-15 Laplacian 0.4136896E+00 (-1/4)Del**2(Rho)) -0.1034224E+00 Diamond 0.5332874E+00 Metallicity 0.3670650E+01 Ellipticity 0.2820855E-01 Gb(Abramov) 0.1322195E+00 Vb(Abramov) -0.1610166E+00 Hb(Abramov) -0.2879711E-01 Ex_ueg -0.3490561E-01 Ec_ueg -0.5407737E-02 Delta_ex -0.4061559E-01 Delta_ec 0.1181005E-01 Delta_et -0.1474844E+00 Pxc 0.6454754E+01 Qxc -0.3439070E+01 3,-1 47 3 -1 -0.196314 -4.431140 -0.162671 Rho 0.2213708E+00 |GRAD(Rho)| 0.3729499E-13 GRAD(Rho)x -0.3556319E-14 GRAD(Rho)y 0.3625897E-13 GRAD(Rho)z -0.7972166E-14 Laplacian 0.7889111E+00 (-1/4)Del**2(Rho)) -0.1972278E+00 Diamond 0.2552410E+01 Metallicity 0.7075967E+01 Ellipticity 0.2674855E-01 Gb(Abramov) 0.3640814E+00 Vb(Abramov) -0.5309350E+00 Hb(Abramov) -0.1668536E+00 Ex_ueg -0.9890364E-01 Ec_ueg -0.1316085E-01 Delta_ex -0.9345820E-01 Delta_ec 0.1806197E-01 Delta_et -0.2501631E+00 Pxc 0.7514990E+01 Qxc -0.5174309E+01 3,-1 48 3 -1 -0.087358 -3.338949 -1.250107 Rho 0.2131661E+00 |GRAD(Rho)| 0.1254179E-12 GRAD(Rho)x -0.2843711E-13 GRAD(Rho)y -0.2644205E-13 GRAD(Rho)z 0.1192552E-12 Laplacian 0.7647581E+00 (-1/4)Del**2(Rho)) -0.1911895E+00 Diamond 0.2365249E+01 Metallicity 0.6854137E+01 Ellipticity 0.2248683E-01 Gb(Abramov) 0.3458662E+00 Vb(Abramov) -0.5005429E+00 Hb(Abramov) -0.1546767E+00 Ex_ueg -0.9404651E-01 Ec_ueg -0.1260392E-01 Delta_ex -0.8972494E-01 Delta_ec 0.1770576E-01 Delta_et -0.2446698E+00 Pxc 0.7461685E+01 Qxc -0.5067557E+01 3,-1 49 3 -1 1.995664 -2.184499 0.296249 Rho 0.1412410E+00 |GRAD(Rho)| 0.3478522E-15 GRAD(Rho)x -0.2712674E-15 GRAD(Rho)y -0.2177213E-15 GRAD(Rho)z 0.3544833E-17 Laplacian 0.5733279E+00 (-1/4)Del**2(Rho)) -0.1433320E+00 Diamond 0.1078367E+01 Metallicity 0.4604100E+01 Ellipticity 0.3297261E-01 Gb(Abramov) 0.2055404E+00 Vb(Abramov) -0.2677489E+00 Hb(Abramov) -0.6220847E-01 Ex_ueg -0.5432497E-01 Ec_ueg -0.7885192E-02 Delta_ex -0.6064295E-01 Delta_ec 0.1471608E-01 Delta_et -0.1941069E+00 Pxc 0.6889492E+01 Qxc -0.4120863E+01 3,-1 50 3 -1 1.488653 -1.643266 -1.763819 Rho 0.3265041E+00 |GRAD(Rho)| 0.6218839E-15 GRAD(Rho)x -0.4221591E-15 GRAD(Rho)y -0.4549884E-15 GRAD(Rho)z 0.3881846E-16 Laplacian -0.1619412E+01 (-1/4)Del**2(Rho)) 0.4048530E+00 Diamond 0.5784953E+01 Metallicity -0.6587747E+01 Ellipticity 0.7424027E-02 Gb(Abramov) 0.1746095E+00 Vb(Abramov) -0.7540721E+00 Hb(Abramov) -0.5794625E+00 Ex_ueg -0.1660491E+00 Ec_ueg -0.2062449E-01 Delta_ex 0.1625899E+00 Delta_ec 0.5641856E-01 Delta_et -0.1350664E+01 Pxc 0.8051068E+01 Qxc 0.2881851E+01 3,-1 51 3 -1 -2.728407 -0.911820 0.894002 Rho 0.1680243E+00 |GRAD(Rho)| 0.2294670E-13 GRAD(Rho)x -0.1979948E-13 GRAD(Rho)y 0.1155456E-13 GRAD(Rho)z -0.1011751E-14 Laplacian 0.6746375E+00 (-1/4)Del**2(Rho)) -0.1686594E+00 Diamond 0.1544533E+01 Metallicity 0.5225924E+01 Ellipticity 0.5178770E-01 Gb(Abramov) 0.2593397E+00 Vb(Abramov) -0.3500201E+00 Hb(Abramov) -0.9068038E-01 Ex_ueg -0.6847752E-01 Ec_ueg -0.9607146E-02 Delta_ex -0.7432426E-01 Delta_ec 0.1629336E-01 Delta_et -0.2191739E+00 Pxc 0.7127769E+01 Qxc -0.4561629E+01 3,-1 52 3 -1 -1.707891 -2.009950 0.960664 Rho 0.1609307E+00 |GRAD(Rho)| 0.2757513E-15 GRAD(Rho)x 0.2709963E-15 GRAD(Rho)y -0.4599728E-16 GRAD(Rho)z -0.2200083E-16 Laplacian 0.5590649E+00 (-1/4)Del**2(Rho)) -0.1397662E+00 Diamond 0.1263689E+01 Metallicity 0.5868799E+01 Ellipticity 0.9069895E-01 Gb(Abramov) 0.2298875E+00 Vb(Abramov) -0.3200087E+00 Hb(Abramov) -0.9012124E-01 Ex_ueg -0.6465027E-01 Ec_ueg -0.9146871E-02 Delta_ex -0.6137036E-01 Delta_ec 0.1443647E-01 Delta_et -0.1952594E+00 Pxc 0.7068021E+01 Qxc -0.4251063E+01 3,-1 53 3 -1 0.641999 -3.192011 -0.002645 Rho 0.1211125E+00 |GRAD(Rho)| 0.3886875E-15 GRAD(Rho)x 0.3821677E-15 GRAD(Rho)y 0.3951578E-16 GRAD(Rho)z 0.5885863E-16 Laplacian 0.4889060E+00 (-1/4)Del**2(Rho)) -0.1222265E+00 Diamond 0.7658133E+00 Metallicity 0.4178653E+01 Ellipticity 0.5516449E-02 Gb(Abramov) 0.1666080E+00 Vb(Abramov) -0.2109896E+00 Hb(Abramov) -0.4438153E-01 Ex_ueg -0.4425584E-01 Ec_ueg -0.6620850E-02 Delta_ex -0.4984667E-01 Delta_ec 0.1305203E-01 Delta_et -0.1680129E+00 Pxc 0.6684313E+01 Qxc -0.3819075E+01 3,-1 54 3 -1 3.416612 1.230079 0.146683 Rho 0.1737085E+00 |GRAD(Rho)| 0.3828502E-15 GRAD(Rho)x 0.7014449E-16 GRAD(Rho)y 0.3477850E-15 GRAD(Rho)z 0.1438736E-15 Laplacian 0.6594558E+00 (-1/4)Del**2(Rho)) -0.1648639E+00 Diamond 0.1579260E+01 Metallicity 0.5651054E+01 Ellipticity 0.5394568E-01 Gb(Abramov) 0.2651851E+00 Vb(Abramov) -0.3655063E+00 Hb(Abramov) -0.1003212E+00 Ex_ueg -0.7158356E-01 Ec_ueg -0.9978103E-02 Delta_ex -0.7332594E-01 Delta_ec 0.1590494E-01 Delta_et -0.2150655E+00 Pxc 0.7174065E+01 Qxc -0.4610262E+01 3,-1 55 3 -1 -4.197695 -2.558256 -0.741406 Rho 0.3362334E+00 |GRAD(Rho)| 0.3332738E-14 GRAD(Rho)x -0.1494066E-14 GRAD(Rho)y 0.2385182E-14 GRAD(Rho)z 0.1784886E-14 Laplacian -0.1719246E+01 (-1/4)Del**2(Rho)) 0.4298114E+00 Diamond 0.6360925E+01 Metallicity -0.6516434E+01 Ellipticity 0.8411933E-02 Gb(Abramov) 0.1802653E+00 Vb(Abramov) -0.7903421E+00 Hb(Abramov) -0.6100768E+00 Ex_ueg -0.1726790E+00 Ec_ueg -0.2134618E-01 Delta_ex 0.1746122E+00 Delta_ec 0.5989720E-01 Delta_et -0.1451285E+01 Pxc 0.8089456E+01 Qxc 0.2915198E+01 3,-1 56 3 -1 -2.990444 -2.192128 1.734081 Rho 0.2292245E+00 |GRAD(Rho)| 0.5069359E-14 GRAD(Rho)x 0.4878259E-14 GRAD(Rho)y 0.2546791E-15 GRAD(Rho)z -0.1355036E-14 Laplacian 0.7879857E+00 (-1/4)Del**2(Rho)) -0.1969964E+00 Diamond 0.2677096E+01 Metallicity 0.7508096E+01 Ellipticity 0.7847685E-02 Gb(Abramov) 0.3778423E+00 Vb(Abramov) -0.5586882E+00 Hb(Abramov) -0.1808459E+00 Ex_ueg -0.1036095E+00 Ec_ueg -0.1369741E-01 Delta_ex -0.9429912E-01 Delta_ec 0.1804852E-01 Delta_et -0.2512298E+00 Pxc 0.7564168E+01 Qxc -0.5224756E+01 3,-1 57 3 -1 2.417218 2.400730 0.679939 Rho 0.1591396E+00 |GRAD(Rho)| 0.4504556E-11 GRAD(Rho)x 0.4268752E-11 GRAD(Rho)y -0.1381684E-11 GRAD(Rho)z -0.3996691E-12 Laplacian 0.6323974E+00 (-1/4)Del**2(Rho)) -0.1580994E+00 Diamond 0.1356366E+01 Metallicity 0.5092370E+01 Ellipticity 0.4029845E-01 Gb(Abramov) 0.2395830E+00 Vb(Abramov) -0.3210666E+00 Hb(Abramov) -0.8148362E-01 Ex_ueg -0.6369264E-01 Ec_ueg -0.9031121E-02 Delta_ex -0.6873221E-01 Delta_ec 0.1548821E-01 Delta_et -0.2070119E+00 Pxc 0.7052573E+01 Qxc -0.4437712E+01 3,-1 58 3 -1 -2.443642 -2.663392 0.212065 Rho 0.1109381E+00 |GRAD(Rho)| 0.6557931E-14 GRAD(Rho)x -0.1687279E-14 GRAD(Rho)y 0.4341708E-14 GRAD(Rho)z 0.4616180E-14 Laplacian 0.3804017E+00 (-1/4)Del**2(Rho)) -0.9510043E-01 Diamond 0.5353684E+00 Metallicity 0.4639865E+01 Ellipticity 0.7956097E-01 Gb(Abramov) 0.1369425E+00 Vb(Abramov) -0.1787845E+00 Hb(Abramov) -0.4184205E-01 Ex_ueg -0.3936946E-01 Ec_ueg -0.5992279E-02 Delta_ex -0.3797264E-01 Delta_ec 0.1034241E-01 Delta_et -0.1310282E+00 Pxc 0.6570031E+01 Qxc -0.3671546E+01 3,-1 59 3 -1 3.433337 -1.766579 0.450695 Rho 0.2195039E+00 |GRAD(Rho)| 0.5263422E-15 GRAD(Rho)x -0.4911978E-15 GRAD(Rho)y 0.1848836E-15 GRAD(Rho)z -0.3973601E-16 Laplacian 0.7845428E+00 (-1/4)Del**2(Rho)) -0.1961357E+00 Diamond 0.2510211E+01 Metallicity 0.7015635E+01 Ellipticity 0.2824873E-01 Gb(Abramov) 0.3600932E+00 Vb(Abramov) -0.5240507E+00 Hb(Abramov) -0.1639575E+00 Ex_ueg -0.9779307E-01 Ec_ueg -0.1303380E-01 Delta_ex -0.9272375E-01 Delta_ec 0.1798008E-01 Delta_et -0.2488031E+00 Pxc 0.7503038E+01 Qxc -0.5157028E+01 3,-1 60 3 -1 3.749402 2.053896 1.442415 Rho 0.2176039E+00 |GRAD(Rho)| 0.1765650E-14 GRAD(Rho)x 0.1685474E-14 GRAD(Rho)y -0.5130953E-15 GRAD(Rho)z 0.1159012E-15 Laplacian 0.7751551E+00 (-1/4)Del**2(Rho)) -0.1937888E+00 Diamond 0.2449837E+01 Metallicity 0.6998458E+01 Ellipticity 0.4272345E-02 Gb(Abramov) 0.3552296E+00 Vb(Abramov) -0.5166705E+00 Hb(Abramov) -0.1614408E+00 Ex_ueg -0.9666605E-01 Ec_ueg -0.1290469E-01 Delta_ex -0.9138152E-01 Delta_ec 0.1775946E-01 Delta_et -0.2454278E+00 Pxc 0.7490768E+01 Qxc -0.5145512E+01 3,-1 61 3 -1 3.836613 2.719128 0.084575 Rho 0.2182059E+00 |GRAD(Rho)| 0.3509292E-14 GRAD(Rho)x 0.3305922E-14 GRAD(Rho)y -0.9973576E-15 GRAD(Rho)z -0.6255304E-15 Laplacian 0.7777568E+00 (-1/4)Del**2(Rho)) -0.1944392E+00 Diamond 0.2466192E+01 Metallicity 0.7007240E+01 Ellipticity 0.5224593E-02 Gb(Abramov) 0.3567065E+00 Vb(Abramov) -0.5189738E+00 Hb(Abramov) -0.1622673E+00 Ex_ueg -0.9702281E-01 Ec_ueg -0.1294558E-01 Delta_ex -0.9175329E-01 Delta_ec 0.1780463E-01 Delta_et -0.2460921E+00 Pxc 0.7494667E+01 Qxc -0.5153339E+01 3,-1 62 3 -1 2.250607 -1.235587 -0.666680 Rho 0.1244184E+00 |GRAD(Rho)| 0.2245657E-12 GRAD(Rho)x 0.5858455E-13 GRAD(Rho)y 0.1716226E-12 GRAD(Rho)z -0.1324511E-12 Laplacian 0.4369507E+00 (-1/4)Del**2(Rho)) -0.1092377E+00 Diamond 0.7164458E+00 Metallicity 0.4890146E+01 Ellipticity 0.1463077E+00 Gb(Abramov) 0.1618565E+00 Vb(Abramov) -0.2144753E+00 Hb(Abramov) -0.5261881E-01 Ex_ueg -0.4587379E-01 Ec_ueg -0.6826649E-02 Delta_ex -0.4495885E-01 Delta_ec 0.1180804E-01 Delta_et -0.1530779E+00 Pxc 0.6719810E+01 Qxc -0.3807478E+01 3,-1 63 3 -1 2.297586 -0.945589 1.090629 Rho 0.2201816E+00 |GRAD(Rho)| 0.1961748E-15 GRAD(Rho)x 0.1354440E-15 GRAD(Rho)y 0.3604972E-17 GRAD(Rho)z -0.1418679E-15 Laplacian 0.7939224E+00 (-1/4)Del**2(Rho)) -0.1984806E+00 Diamond 0.2544200E+01 Metallicity 0.6968459E+01 Ellipticity 0.2992864E-01 Gb(Abramov) 0.3628377E+00 Vb(Abramov) -0.5271949E+00 Hb(Abramov) -0.1643571E+00 Ex_ueg -0.9819583E-01 Ec_ueg -0.1307989E-01 Delta_ex -0.9387439E-01 Delta_ec 0.1812097E-01 Delta_et -0.2505724E+00 Pxc 0.7507388E+01 Qxc -0.5180429E+01 3,-1 64 3 -1 0.613616 3.059231 -1.276913 Rho 0.2214937E+00 |GRAD(Rho)| 0.6236124E-15 GRAD(Rho)x -0.3333922E-15 GRAD(Rho)y -0.3175357E-16 GRAD(Rho)z 0.5260549E-15 Laplacian 0.8027715E+00 (-1/4)Del**2(Rho)) -0.2006929E+00 Diamond 0.2591255E+01 Metallicity 0.6960228E+01 Ellipticity 0.3170512E-01 Gb(Abramov) 0.3666066E+00 Vb(Abramov) -0.5325204E+00 Hb(Abramov) -0.1659137E+00 Ex_ueg -0.9897683E-01 Ec_ueg -0.1316921E-01 Delta_ex -0.9506800E-01 Delta_ec 0.1829463E-01 Delta_et -0.2530721E+00 Pxc 0.7515773E+01 Qxc -0.5196499E+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 59 42 43 64 33 37 51 46 47 39 53 48 41 58 56 45 52 57 54 60 61 62 50 49 44 63 31 32 36 38 35 55 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 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 10 28 16 17 26 12 21 24 27 28 29 1.752382 1.749719 2.035707 1.749009 1.985706 1.999190 1.846985 2.070414 1.749165 1.937836 1.978428 1.764585 2.064611 2.040213 1.735739 1.966346 1.884618 1.867870 1.839422 1.755373 1.753948 1.990765 0.991268 1.915170 2.132639 1.751914 1.762891 1.936998 1.759292 1.959566 1.883600 0.979741 1.752432 1.749743 2.036112 1.749055 1.986130 1.999354 1.847547 2.070689 1.749185 1.938375 1.979153 1.764625 2.064736 2.040383 1.735754 1.967742 1.885344 1.868257 1.839872 1.755414 1.753990 1.991567 0.991408 1.915937 2.132974 1.752006 1.762902 1.937167 1.759301 1.959636 1.888862 0.979811 21 20 24 21 24 23 22 25 20 23 23 21 25 24 21 23 23 23 22 21 21 23 17 23 25 21 22 23 21 23 26 16 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 Mo O Mo O Mo O Mo O Mo O W O O O O O O O O O O O O O O O H H -0.7788 2.1371 -0.9363 2.1383 -0.7665 2.2382 -0.7715 2.1670 -0.8215 2.2158 -0.8483 2.3206 -0.9720 -0.7585 -0.9463 -0.9433 -0.9516 -0.7479 -0.8105 -0.8067 -0.9480 -0.7982 -0.7620 -0.8343 -0.8946 -0.7690 -0.9455 0.2898 0.3045 1.9695 2.0053 1.9461 1.9816 1.9701 1.9804 1.9697 1.9513 1.8783 1.9852 1.9576 2.1210 1.9408 1.9732 1.9455 1.9367 1.9474 1.9747 1.9686 1.9690 1.9431 1.9704 1.8841 1.9613 1.9551 1.9754 1.9478 0.5646 0.5862 4.7791 6.1681 4.9610 6.1677 4.7659 6.1274 4.7711 6.1780 4.9127 6.1481 4.8583 6.1496 5.0042 4.7542 4.9708 4.9800 4.9755 4.7406 4.8123 4.8079 4.9713 4.7964 4.8476 4.8394 4.9070 4.7621 4.9647 0.1456 0.1093 0.0302 3.6895 0.0292 3.7124 0.0305 3.6540 0.0306 3.7036 0.0305 3.6510 0.0324 3.3812 0.0269 0.0311 0.0299 0.0266 0.0287 0.0325 0.0296 0.0298 0.0336 0.0314 0.0303 0.0336 0.0324 0.0315 0.0329 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 14.0276 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 Mo O Mo O Mo O Mo O Mo O W O O O O O O O O O O O O O O O H H -1.053472 3.096147 -1.097643 3.100383 -1.046587 3.112691 -1.051354 3.071525 -0.769773 3.115949 -0.893731 2.406874 -1.240063 -1.047505 -1.180995 -1.205880 -1.208940 -1.024920 -1.087276 -1.086174 -1.088000 -0.999127 -0.710003 -0.888314 -1.177393 -1.051779 -1.089819 0.017156 0.078021 -0.828180 2.319974 -0.839331 2.298493 -0.826078 2.306612 -0.831995 2.294480 -0.872842 2.313141 -0.778849 1.919821 -0.986633 -0.820830 -0.930768 -0.962436 -0.959872 -0.777471 -0.872670 -0.870377 -0.893115 -0.803451 -0.887539 -0.762020 -0.925895 -0.823470 -0.854179 0.285858 0.369623 -0.807171 2.390064 -0.904005 2.422640 -0.832939 2.483683 -0.827475 2.350697 -0.825023 2.358001 -0.757897 1.966848 -1.008037 -0.819867 -1.098653 -1.067079 -1.025868 -0.795085 -0.894471 -0.880523 -0.931613 -0.827734 -0.963261 -0.786296 -0.976580 -0.775870 -0.928590 0.277315 0.484792 -6.15608428 -3.08927461 -0.84416615 6.93928006 -50.70453347 -20.77793075 -8.21846374 -40.04367253 12.42798434 90.74820599 -162.1755 227.3630 -95.7940 -191.2052 -21.8692 -243.6809 Mar09-2024 19:05:49 Nodes: 1 Procs: 1 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 0 Mar09-2024 19:05:50 Nodes: 1 Procs: 1 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 19:05:51 Nodes: 1 Procs: 1 Mar09-2024 19:05:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 19:05:54 Nodes: 1 Procs: 1 Mar09-2024 19:05:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:05:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -8.95239008 -8.95258370 -8.95255700 -8.95261116 -8.95265255 -8.95266358 -8.95266993 -8.95266683 -8.95266499 -8.95265503 -8.95263335 -8.95260567 -8.95260002 -8.95256145 -8.95259318 -8.95258612 -8.95248230 -8.95247858 -8.95199542 -8.95243218 -8.95278744 -8.95291865 -8.95315844 -8.95335700 -8.95339795 -8.95372498 -8.95411523 -8.95406088 -8.95423641 -8.95437690 -8.95466229 -8.95482841 -8.95507583 -8.95541294 -8.95566347 -8.95585083 -8.95593111 -8.95601439 -8.95595053 -8.95609847 -8.95603003 -8.95580992 -8.95560768 -8.95524297 -8.95521927 -8.95163369 -8.95530381 -8.95528750 -8.95547227 -8.95549009 -8.95527250 -8.95543790 -8.95542004 -8.95543115 -8.95534973 -8.95525172 -8.95512834 -8.95496797 -8.95494302 -8.95506988 -8.95511146 -8.95513464 -8.95512082 -8.95513121 -8.95516713 -8.95513414 -8.95508016 -8.95502271 -8.95504703 -8.95510936 GEOMETRY CONVERGED