ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:28:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.39 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 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:28:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.01 0.61 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 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:28:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.02 0.74 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 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Apr25-2024 03:29:00 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:29:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Apr25-2024 03:29:00 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:29:01 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.30 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 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Apr25-2024 03:29:00 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Apr25-2024 03:29:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 03:29:04 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1307.312299999999 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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.W ADF 2019 Apr25-2024 03:29:02 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr25-2024 03:29:01 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr25-2024 03:29:00 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr25-2024 03:28:59 1 1 Silicon TZP 1s t21.H ADF 2019 Apr25-2024 03:28:58 1 1 Hydrogen TZP 1 1 -9.41164636 0.13036972 0.00100000 F 0.03968768 0.00066667 F 0.13036972 0.03968768 0.11081629 0.01000000 F 0.04226064 0.00666667 F Cartesian 1307.312299999999 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-0.423150 -4.101119 0.795513 -0.788558 2.393164 1.491549 1.425765 1.993247 2.701793 -2.113464 -0.225590 3.628529 -3.453812 -1.553374 1.906973 -1.727315 -1.414899 -1.684118 3.305077 2.211847 0.855540 4.147859 -0.492713 -2.737656 0.672425 3.352363 3.715469 0.084535 0.022001 -4.039351 3.094004 3.949210 -0.578724 2.447706 2.727198 2.155307 -0.362995 -2.831195 0.467511 -1.922582 -0.286457 0.538736 0.445548 -1.587154 2.311123 0.791352 1 3 -3 -0.051344 -2.399646 2.488653 Rho 0.4361416E+07 3,-3 2 3 -3 0.191792 2.189678 -2.549554 Rho 0.4361416E+07 3,-3 3 3 -3 -1.613590 -2.482380 -0.891432 Rho 0.4361415E+07 3,-3 4 3 -3 2.309730 -0.005420 2.633879 Rho 0.4361415E+07 3,-3 5 3 -3 1.582435 -1.749525 3.234848 Rho 0.3189310E+03 3,-3 6 3 -3 0.328902 0.906300 -3.718702 Rho 0.3193321E+03 3,-3 7 3 -3 -3.477406 0.851266 -3.491743 Rho 0.3194334E+03 3,-3 8 3 -3 4.069495 1.180575 -0.864327 Rho 0.3194553E+03 3,-3 9 3 -3 -2.701323 -1.430981 -2.155042 Rho 0.3189987E+03 3,-3 10 3 -3 -0.628284 -3.319258 -2.058947 Rho 0.3193228E+03 3,-3 11 3 -3 0.558260 -0.384317 1.513741 Rho 0.3186026E+03 3,-3 12 3 -3 -1.307297 -0.443345 -0.421254 Rho 0.3186164E+03 3,-3 13 3 -3 0.741490 1.289053 -0.626717 Rho 0.3186572E+03 3,-3 14 3 -3 -1.141185 1.636987 1.340302 Rho 0.3185584E+03 3,-3 15 3 -3 -2.909405 -3.554482 -0.423150 Rho 0.3193133E+03 3,-3 16 3 -3 -4.101119 0.795513 -0.788558 Rho 0.3194514E+03 3,-3 17 3 -3 2.393164 1.491549 1.425765 Rho 0.3188544E+03 3,-3 18 3 -3 1.993247 2.701793 -2.113464 Rho 0.3189963E+03 3,-3 19 3 -3 -0.225590 3.628529 -3.453812 Rho 0.3192959E+03 3,-3 20 3 -3 -1.553374 1.906973 -1.727315 Rho 0.3189070E+03 3,-3 21 3 -3 -1.414899 -1.684118 3.305077 Rho 0.3193131E+03 3,-3 22 3 -3 2.211847 0.855540 4.147859 Rho 0.3193103E+03 3,-3 23 3 -3 -0.492713 -2.737656 0.672425 Rho 0.3187849E+03 3,-3 24 3 -3 3.352363 3.715469 0.084535 Rho 0.3194347E+03 3,-3 25 3 -3 0.022001 -4.039351 3.094004 Rho 0.3192859E+03 3,-3 26 3 -3 3.949210 -0.578724 2.447706 Rho 0.3193043E+03 3,-3 27 3 -3 2.727198 2.155307 -0.362995 Rho 0.1240649E+06 3,-3 28 3 -3 -2.831195 0.467511 -1.922582 Rho 0.1240650E+06 3,-3 29 3 -3 -0.286457 0.538736 0.445548 Rho 0.1943344E+04 3,-3 30 3 -3 -1.587154 2.311123 0.791352 Rho 0.4628827E+00 3,-3 31 3 -1 -2.316582 -3.062097 -0.637411 Rho 0.2391399E+00 |GRAD(Rho)| 0.3954726E-12 GRAD(Rho)x 0.2952988E-12 GRAD(Rho)y 0.2392439E-12 GRAD(Rho)z -0.1093598E-12 Laplacian 0.8676744E+00 (-1/4)Del**2(Rho)) -0.2169186E+00 Diamond 0.3066819E+01 Metallicity 0.7317168E+01 Ellipticity 0.2764072E-01 Gb(Abramov) 0.4091507E+00 Vb(Abramov) -0.6013828E+00 Hb(Abramov) -0.1922321E+00 Ex_ueg -0.1096279E+00 Ec_ueg -0.1437968E-01 Delta_ex -0.1047951E+00 Delta_ec 0.1929630E-01 Delta_et -0.2677301E+00 Pxc 0.7623808E+01 Qxc -0.5430838E+01 3,-1 32 3 -1 -2.143208 1.214772 -1.827027 Rho 0.1347528E+00 |GRAD(Rho)| 0.2790829E-15 GRAD(Rho)x -0.1708974E-16 GRAD(Rho)y -0.2752789E-15 GRAD(Rho)z -0.4262270E-16 Laplacian 0.5365491E+00 (-1/4)Del**2(Rho)) -0.1341373E+00 Diamond 0.9495220E+00 Metallicity 0.4548835E+01 Ellipticity 0.1877624E-01 Gb(Abramov) 0.1911196E+00 Vb(Abramov) -0.2481019E+00 Hb(Abramov) -0.5698230E-01 Ex_ueg -0.5102334E-01 Ec_ueg -0.7474741E-02 Delta_ex -0.5605861E-01 Delta_ec 0.1384342E-01 Delta_et -0.1811219E+00 Pxc 0.6826102E+01 Qxc -0.4049478E+01 3,-1 33 3 +1 -0.415632 -1.225481 0.622425 Rho 0.1160285E-01 |GRAD(Rho)| 0.2305446E-13 GRAD(Rho)x -0.5948228E-14 GRAD(Rho)y 0.2094931E-13 GRAD(Rho)z -0.7566578E-14 Laplacian 0.5223164E-01 (-1/4)Del**2(Rho)) -0.1305791E-01 Diamond 0.1955628E-02 Metallicity 0.7845502E+00 Ellipticity -0.1336755E+01 Gb(Abramov) 0.1041271E-01 Vb(Abramov) -0.7767499E-02 Hb(Abramov) 0.2645206E-02 Ex_ueg -0.1940014E-02 Ec_ueg -0.4412665E-03 Delta_ex -0.2531781E-02 Delta_ec 0.6548047E-03 Delta_et -0.4887741E-02 Pxc 0.4396467E+01 Qxc -0.3866467E+01 3,+1 34 3 +1 1.206633 0.900019 0.822090 Rho 0.1402550E-01 |GRAD(Rho)| 0.1129491E-11 GRAD(Rho)x -0.8056419E-12 GRAD(Rho)y -0.7902515E-12 GRAD(Rho)z 0.4683368E-13 Laplacian 0.5923635E-01 (-1/4)Del**2(Rho)) -0.1480909E-01 Diamond 0.2800232E-02 Metallicity 0.9489033E+00 Ellipticity -0.1447385E+01 Gb(Abramov) 0.1221479E-01 Vb(Abramov) -0.9620493E-02 Hb(Abramov) 0.2594297E-02 Ex_ueg -0.2498097E-02 Ec_ueg -0.5538621E-03 Delta_ex -0.3001856E-02 Delta_ec 0.7101246E-03 Delta_et -0.5571192E-02 Pxc 0.4510324E+01 Qxc -0.4227224E+01 3,+1 35 3 -1 -2.184536 -1.904335 -1.546674 Rho 0.1338294E+00 |GRAD(Rho)| 0.1006795E-15 GRAD(Rho)x 0.7426785E-17 GRAD(Rho)y 0.3156384E-16 GRAD(Rho)z -0.9531492E-16 Laplacian 0.5132563E+00 (-1/4)Del**2(Rho)) -0.1283141E+00 Diamond 0.9232713E+00 Metallicity 0.4701083E+01 Ellipticity 0.5954052E-01 Gb(Abramov) 0.1860786E+00 Vb(Abramov) -0.2438430E+00 Hb(Abramov) -0.5776449E-01 Ex_ueg -0.5055766E-01 Ec_ueg -0.7416541E-02 Delta_ex -0.5379586E-01 Delta_ec 0.1372922E-01 Delta_et -0.1803500E+00 Pxc 0.6816878E+01 Qxc -0.3918348E+01 3,-1 36 3 -1 -2.747676 -0.535064 -2.031376 Rho 0.1445351E+00 |GRAD(Rho)| 0.8751891E-16 GRAD(Rho)x 0.6252797E-16 GRAD(Rho)y 0.4366624E-16 GRAD(Rho)z 0.4293102E-16 Laplacian 0.5374254E+00 (-1/4)Del**2(Rho)) -0.1343564E+00 Diamond 0.1050367E+01 Metallicity 0.5104077E+01 Ellipticity 0.7475818E-01 Gb(Abramov) 0.2038651E+00 Vb(Abramov) -0.2733738E+00 Hb(Abramov) -0.6950874E-01 Ex_ueg -0.5602083E-01 Ec_ueg -0.8094605E-02 Delta_ex -0.5728324E-01 Delta_ec 0.1392498E-01 Delta_et -0.1847503E+00 Pxc 0.6920761E+01 Qxc -0.4113704E+01 3,-1 37 3 +1 -2.087364 -0.668939 -1.332652 Rho 0.3561964E-01 |GRAD(Rho)| 0.4046307E-16 GRAD(Rho)x -0.1714378E-16 GRAD(Rho)y -0.2761775E-16 GRAD(Rho)z -0.2409586E-16 Laplacian 0.1488453E+00 (-1/4)Del**2(Rho)) -0.3721133E-01 Diamond 0.2693846E-01 Metallicity 0.1785229E+01 Ellipticity -0.2536114E+01 Gb(Abramov) 0.3587935E-01 Vb(Abramov) -0.3454736E-01 Hb(Abramov) 0.1331987E-02 Ex_ueg -0.8655745E-02 Ec_ueg -0.1636954E-02 Delta_ex -0.9862648E-02 Delta_ec 0.1948461E-02 Delta_et -0.1866000E-01 Pxc 0.5287714E+01 Qxc -0.5061763E+01 3,+1 38 3 -1 -2.034518 0.013405 -1.146593 Rho 0.5425985E-01 |GRAD(Rho)| 0.3541408E-15 GRAD(Rho)x 0.7781311E-16 GRAD(Rho)y -0.3241172E-15 GRAD(Rho)z -0.1196197E-15 Laplacian 0.2151411E+00 (-1/4)Del**2(Rho)) -0.5378528E-01 Diamond 0.1211714E+00 Metallicity 0.2490887E+01 Ellipticity 0.8222000E-02 Gb(Abramov) 0.5818569E-01 Vb(Abramov) -0.6258611E-01 Hb(Abramov) -0.4400416E-02 Ex_ueg -0.1517131E-01 Ec_ueg -0.2651661E-02 Delta_ex -0.1805076E-01 Delta_ec 0.6357311E-02 Delta_et -0.6845586E-01 Pxc 0.5721437E+01 Qxc -0.2839371E+01 3,-1 39 3 -1 0.250719 -1.353072 1.971518 Rho 0.5639837E-01 |GRAD(Rho)| 0.3489500E-13 GRAD(Rho)x -0.8989629E-14 GRAD(Rho)y -0.2996998E-13 GRAD(Rho)z 0.1544824E-13 Laplacian 0.2269357E+00 (-1/4)Del**2(Rho)) -0.5673394E-01 Diamond 0.1343010E+00 Metallicity 0.2518573E+01 Ellipticity 0.1009354E-01 Gb(Abramov) 0.6163738E-01 Vb(Abramov) -0.6654083E-01 Hb(Abramov) -0.4903447E-02 Ex_ueg -0.1597376E-01 Ec_ueg -0.2771490E-02 Delta_ex -0.1921317E-01 Delta_ec 0.6676925E-02 Delta_et -0.7260223E-01 Pxc 0.5763600E+01 Qxc -0.2877548E+01 3,-1 40 3 +1 0.875799 -1.207799 2.334288 Rho 0.3687265E-01 |GRAD(Rho)| 0.3372811E-16 GRAD(Rho)x -0.8329742E-18 GRAD(Rho)y -0.2870046E-16 GRAD(Rho)z 0.1769676E-16 Laplacian 0.1549373E+00 (-1/4)Del**2(Rho)) -0.3873433E-01 Diamond 0.3117069E-01 Metallicity 0.1816761E+01 Ellipticity -0.3183368E+01 Gb(Abramov) 0.3755139E-01 Vb(Abramov) -0.3636844E-01 Hb(Abramov) 0.1182941E-02 Ex_ueg -0.9064090E-02 Ec_ueg -0.1703259E-02 Delta_ex -0.1048017E-01 Delta_ec 0.2230476E-02 Delta_et -0.2153373E-01 Pxc 0.5321616E+01 Qxc -0.4698625E+01 3,+1 41 3 +1 -0.858679 1.043521 -0.805412 Rho 0.1565310E-01 |GRAD(Rho)| 0.1922600E-16 GRAD(Rho)x 0.1888883E-16 GRAD(Rho)y 0.2120970E-17 GRAD(Rho)z 0.2890076E-17 Laplacian 0.5918143E-01 (-1/4)Del**2(Rho)) -0.1479536E-01 Diamond 0.3091676E-02 Metallicity 0.1140499E+01 Ellipticity -0.1573876E+01 Gb(Abramov) 0.1267592E-01 Vb(Abramov) -0.1055648E-01 Hb(Abramov) 0.2119438E-02 Ex_ueg -0.2891914E-02 Ec_ueg -0.6307301E-03 Delta_ex -0.3056582E-02 Delta_ec 0.6505066E-03 Delta_et -0.5276071E-02 Pxc 0.4585027E+01 Qxc -0.4698772E+01 3,+1 42 3 +1 1.471397 1.999094 -1.240020 Rho 0.3850977E-01 |GRAD(Rho)| 0.1602301E-16 GRAD(Rho)x -0.1230030E-16 GRAD(Rho)y -0.1010468E-16 GRAD(Rho)z 0.1826236E-17 Laplacian 0.1667718E+00 (-1/4)Del**2(Rho)) -0.4169295E-01 Diamond 0.3761637E-01 Metallicity 0.1814577E+01 Ellipticity -0.4041093E+01 Gb(Abramov) 0.4040448E-01 Vb(Abramov) -0.3911601E-01 Hb(Abramov) 0.1288471E-02 Ex_ueg -0.9604608E-02 Ec_ueg -0.1790350E-02 Delta_ex -0.1153956E-01 Delta_ec 0.2617088E-02 Delta_et -0.2553175E-01 Pxc 0.5364653E+01 Qxc -0.4409313E+01 3,+1 43 3 -1 1.148298 2.453447 -2.300167 Rho 0.1519767E+00 |GRAD(Rho)| 0.4359216E-15 GRAD(Rho)x -0.4237875E-15 GRAD(Rho)y -0.7082551E-16 GRAD(Rho)z -0.7359022E-16 Laplacian 0.5688495E+00 (-1/4)Del**2(Rho)) -0.1422124E+00 Diamond 0.1192370E+01 Metallicity 0.5242969E+01 Ellipticity 0.7271724E-01 Gb(Abramov) 0.2190775E+00 Vb(Abramov) -0.2959425E+00 Hb(Abramov) -0.7686507E-01 Ex_ueg -0.5989919E-01 Ec_ueg -0.8570170E-02 Delta_ex -0.6149493E-01 Delta_ec 0.1475881E-01 Delta_et -0.1977005E+00 Pxc 0.6989266E+01 Qxc -0.4166658E+01 3,-1 44 3 -1 1.904527 -0.924906 2.936384 Rho 0.1297661E+00 |GRAD(Rho)| 0.2088349E-09 GRAD(Rho)x -0.8057505E-10 GRAD(Rho)y -0.1830538E-09 GRAD(Rho)z 0.6009137E-10 Laplacian 0.4978871E+00 (-1/4)Del**2(Rho)) -0.1244718E+00 Diamond 0.8622930E+00 Metallicity 0.4603460E+01 Ellipticity 0.5747208E-01 Gb(Abramov) 0.1784813E+00 Vb(Abramov) -0.2324909E+00 Hb(Abramov) -0.5400954E-01 Ex_ueg -0.4852140E-01 Ec_ueg -0.7161127E-02 Delta_ex -0.5179072E-01 Delta_ec 0.1339941E-01 Delta_et -0.1750921E+00 Pxc 0.6775666E+01 Qxc -0.3865150E+01 3,-1 45 3 -1 1.392363 -0.185129 2.039434 Rho 0.9266336E-01 |GRAD(Rho)| 0.7703671E-16 GRAD(Rho)x 0.2529579E-16 GRAD(Rho)y 0.1035328E-16 GRAD(Rho)z -0.7202491E-16 Laplacian 0.3708863E+00 (-1/4)Del**2(Rho)) -0.9272158E-01 Diamond 0.4150832E+00 Metallicity 0.3525487E+01 Ellipticity 0.8932373E-01 Gb(Abramov) 0.1162958E+00 Vb(Abramov) -0.1398701E+00 Hb(Abramov) -0.2357426E-01 Ex_ueg -0.3096914E-01 Ec_ueg -0.4882810E-02 Delta_ex -0.3540433E-01 Delta_ec 0.1032412E-01 Delta_et -0.1260718E+00 Pxc 0.6342482E+01 Qxc -0.3429284E+01 3,-1 46 3 -1 2.257177 0.460811 3.454537 Rho 0.2399753E+00 |GRAD(Rho)| 0.3599479E-12 GRAD(Rho)x 0.2712730E-13 GRAD(Rho)y -0.1787527E-12 GRAD(Rho)z -0.3112459E-12 Laplacian 0.8577888E+00 (-1/4)Del**2(Rho)) -0.2144472E+00 Diamond 0.3048629E+01 Metallicity 0.7444637E+01 Ellipticity 0.2263014E-01 Gb(Abramov) 0.4090451E+00 Vb(Abramov) -0.6036429E+00 Hb(Abramov) -0.1945979E+00 Ex_ueg -0.1101388E+00 Ec_ueg -0.1443740E-01 Delta_ex -0.1037167E+00 Delta_ec 0.1909482E-01 Delta_et -0.2651357E+00 Pxc 0.7628713E+01 Qxc -0.5431667E+01 3,-1 47 3 -1 -0.704879 0.126735 0.089517 Rho 0.1347437E+00 |GRAD(Rho)| 0.4086743E-15 GRAD(Rho)x -0.2038765E-15 GRAD(Rho)y -0.1823165E-15 GRAD(Rho)z -0.3036605E-15 Laplacian 0.7015109E+00 (-1/4)Del**2(Rho)) -0.1753777E+00 Diamond 0.1510090E+01 Metallicity 0.3478776E+01 Ellipticity 0.3207717E-01 Gb(Abramov) 0.2186018E+00 Vb(Abramov) -0.2618258E+00 Hb(Abramov) -0.4322406E-01 Ex_ueg -0.5101876E-01 Ec_ueg -0.7474168E-02 Delta_ex -0.7638117E-01 Delta_ec 0.2361421E-01 Delta_et -0.3199107E+00 Pxc 0.6826012E+01 Qxc -0.3234542E+01 3,-1 48 3 -1 -0.645711 1.002417 0.795241 Rho 0.1402535E+00 |GRAD(Rho)| 0.3013697E-15 GRAD(Rho)x 0.3730665E-16 GRAD(Rho)y 0.2721829E-15 GRAD(Rho)z 0.1238884E-15 Laplacian 0.7163831E+00 (-1/4)Del**2(Rho)) -0.1790958E+00 Diamond 0.1631000E+01 Metallicity 0.3641865E+01 Ellipticity 0.8429830E-01 Gb(Abramov) 0.2281043E+00 Vb(Abramov) -0.2771128E+00 Hb(Abramov) -0.4900852E-01 Ex_ueg -0.5381912E-01 Ec_ueg -0.7822545E-02 Delta_ex -0.7885743E-01 Delta_ec 0.2415531E-01 Delta_et -0.3303029E+00 Pxc 0.6880000E+01 Qxc -0.3264601E+01 3,-1 49 3 -1 -0.732933 2.026199 -2.114324 Rho 0.1380746E+00 |GRAD(Rho)| 0.2149761E-15 GRAD(Rho)x -0.2042366E-15 GRAD(Rho)y -0.2100981E-16 GRAD(Rho)z -0.6372398E-16 Laplacian 0.5519157E+00 (-1/4)Del**2(Rho)) -0.1379789E+00 Diamond 0.1020222E+01 Metallicity 0.4605356E+01 Ellipticity 0.1042707E-01 Gb(Abramov) 0.1978930E+00 Vb(Abramov) -0.2578070E+00 Hb(Abramov) -0.5991404E-01 Ex_ueg -0.5270720E-01 Ec_ueg -0.7684541E-02 Delta_ex -0.5816801E-01 Delta_ec 0.1444409E-01 Delta_et -0.1902788E+00 Pxc 0.6858861E+01 Qxc -0.4027116E+01 3,-1 50 3 -1 0.068428 0.160534 0.887524 Rho 0.1403899E+00 |GRAD(Rho)| 0.2244114E-15 GRAD(Rho)x 0.1805335E-15 GRAD(Rho)y -0.7295695E-16 GRAD(Rho)z 0.1115591E-15 Laplacian 0.7475065E+00 (-1/4)Del**2(Rho)) -0.1868766E+00 Diamond 0.1712446E+01 Metallicity 0.3495890E+01 Ellipticity 0.2879129E-01 Gb(Abramov) 0.2334678E+00 Vb(Abramov) -0.2800589E+00 Hb(Abramov) -0.4659114E-01 Ex_ueg -0.5388891E-01 Ec_ueg -0.7831194E-02 Delta_ex -0.8239524E-01 Delta_ec 0.2536644E-01 Delta_et -0.3471995E+00 Pxc 0.6881315E+01 Qxc -0.3248198E+01 3,-1 51 3 -1 0.137646 0.852078 0.005189 Rho 0.1346620E+00 |GRAD(Rho)| 0.1425568E-11 GRAD(Rho)x -0.8675104E-12 GRAD(Rho)y -0.6790724E-12 GRAD(Rho)z 0.9047274E-12 Laplacian 0.6929149E+00 (-1/4)Del**2(Rho)) -0.1732287E+00 Diamond 0.1493274E+01 Metallicity 0.3518370E+01 Ellipticity 0.4162907E-01 Gb(Abramov) 0.2170663E+00 Vb(Abramov) -0.2609038E+00 Hb(Abramov) -0.4383754E-01 Ex_ueg -0.5097747E-01 Ec_ueg -0.7469011E-02 Delta_ex -0.7546673E-01 Delta_ec 0.2338493E-01 Delta_et -0.3168521E+00 Pxc 0.6825197E+01 Qxc -0.3227152E+01 3,-1 52 3 -1 0.817477 -2.039242 2.875882 Rho 0.1561425E+00 |GRAD(Rho)| 0.2432970E-15 GRAD(Rho)x -0.2135336E-15 GRAD(Rho)y 0.2493665E-17 GRAD(Rho)z -0.1165788E-15 Laplacian 0.5886469E+00 (-1/4)Del**2(Rho)) -0.1471617E+00 Diamond 0.1268070E+01 Metallicity 0.5300213E+01 Ellipticity 0.6548088E-01 Gb(Abramov) 0.2281059E+00 Vb(Abramov) -0.3090501E+00 Hb(Abramov) -0.8094417E-01 Ex_ueg -0.6209830E-01 Ec_ueg -0.8837872E-02 Delta_ex -0.6399714E-01 Delta_ec 0.1506055E-01 Delta_et -0.2022503E+00 Pxc 0.7026386E+01 Qxc -0.4249322E+01 3,-1 53 3 -1 -0.033524 2.969313 -3.036338 Rho 0.2360308E+00 |GRAD(Rho)| 0.3397836E-15 GRAD(Rho)x 0.1081221E-15 GRAD(Rho)y 0.4336809E-16 GRAD(Rho)z 0.3191891E-15 Laplacian 0.8828812E+00 (-1/4)Del**2(Rho)) -0.2207203E+00 Diamond 0.3044321E+01 Metallicity 0.7035994E+01 Ellipticity 0.2716117E-01 Gb(Abramov) 0.4059780E+00 Vb(Abramov) -0.5912357E+00 Hb(Abramov) -0.1852577E+00 Ex_ueg -0.1077317E+00 Ec_ueg -0.1416517E-01 Delta_ex -0.1061190E+00 Delta_ec 0.1944313E-01 Delta_et -0.2684807E+00 Pxc 0.7605393E+01 Qxc -0.5457920E+01 3,-1 54 3 -1 3.197191 -0.317475 2.532079 Rho 0.2383941E+00 |GRAD(Rho)| 0.1917201E-13 GRAD(Rho)x 0.1424685E-13 GRAD(Rho)y 0.1156594E-13 GRAD(Rho)z -0.5551779E-14 Laplacian 0.8688398E+00 (-1/4)Del**2(Rho)) -0.2172100E+00 Diamond 0.3057695E+01 Metallicity 0.7269410E+01 Ellipticity 0.2823037E-01 Gb(Abramov) 0.4079713E+00 Vb(Abramov) -0.5987327E+00 Hb(Abramov) -0.1907614E+00 Ex_ueg -0.1091723E+00 Ec_ueg -0.1432817E-01 Delta_ex -0.1048412E+00 Delta_ec 0.1932353E-01 Delta_et -0.2680043E+00 Pxc 0.7619414E+01 Qxc -0.5425570E+01 3,-1 55 3 -1 -3.175121 0.671746 -2.762315 Rho 0.2257323E+00 |GRAD(Rho)| 0.6326698E-15 GRAD(Rho)x -0.1277190E-15 GRAD(Rho)y 0.8783393E-16 GRAD(Rho)z -0.6133874E-15 Laplacian 0.8409125E+00 (-1/4)Del**2(Rho)) -0.2102281E+00 Diamond 0.2751796E+01 Metallicity 0.6857804E+01 Ellipticity 0.2326007E-01 Gb(Abramov) 0.3804360E+00 Vb(Abramov) -0.5506438E+00 Hb(Abramov) -0.1702078E+00 Ex_ueg -0.1015103E+00 Ec_ueg -0.1345840E-01 Delta_ex -0.9992900E-01 Delta_ec 0.1880061E-01 Delta_et -0.2592940E+00 Pxc 0.7542518E+01 Qxc -0.5315199E+01 3,-1 56 3 -1 -3.512846 0.643136 -1.316126 Rho 0.2301503E+00 |GRAD(Rho)| 0.8819152E-12 GRAD(Rho)x 0.6588951E-12 GRAD(Rho)y -0.1676568E-12 GRAD(Rho)z -0.5617142E-12 Laplacian 0.8028670E+00 (-1/4)Del**2(Rho)) -0.2007167E+00 Diamond 0.2732608E+01 Metallicity 0.7418603E+01 Ellipticity 0.3966005E-02 Gb(Abramov) 0.3819841E+00 Vb(Abramov) -0.5632515E+00 Hb(Abramov) -0.1812674E+00 Ex_ueg -0.1041679E+00 Ec_ueg -0.1376089E-01 Delta_ex -0.9613356E-01 Delta_ec 0.1828465E-01 Delta_et -0.2542317E+00 Pxc 0.7569850E+01 Qxc -0.5257610E+01 3,-1 57 3 -1 -1.436576 -1.418291 -0.632875 Rho 0.9143564E-01 |GRAD(Rho)| 0.8753187E-16 GRAD(Rho)x 0.3948021E-16 GRAD(Rho)y -0.7098136E-16 GRAD(Rho)z -0.3263110E-16 Laplacian 0.3711593E+00 (-1/4)Del**2(Rho)) -0.9278983E-01 Diamond 0.4076073E+00 Metallicity 0.3445445E+01 Ellipticity 0.8735046E-01 Gb(Abramov) 0.1151436E+00 Vb(Abramov) -0.1374974E+00 Hb(Abramov) -0.2235376E-01 Ex_ueg -0.3042326E-01 Ec_ueg -0.4809242E-02 Delta_ex -0.3529925E-01 Delta_ec 0.1032237E-01 Delta_et -0.1256632E+00 Pxc 0.6325998E+01 Qxc -0.3419684E+01 3,-1 58 3 -1 1.695264 1.702294 -0.479203 Rho 0.7481738E-01 |GRAD(Rho)| 0.1276532E-15 GRAD(Rho)x -0.8958729E-16 GRAD(Rho)y -0.9057408E-16 GRAD(Rho)z -0.8110552E-17 Laplacian 0.2945673E+00 (-1/4)Del**2(Rho)) -0.7364182E-01 Diamond 0.2514943E+00 Metallicity 0.3107655E+01 Ellipticity 0.6366798E-01 Gb(Abramov) 0.8723677E-01 Vb(Abramov) -0.1008317E+00 Hb(Abramov) -0.1359496E-01 Ex_ueg -0.2328386E-01 Ec_ueg -0.3826816E-02 Delta_ex -0.2670487E-01 Delta_ec 0.8444390E-02 Delta_et -0.9834576E-01 Pxc 0.6084396E+01 Qxc -0.3162439E+01 3,-1 59 3 -1 -1.079902 -2.936139 -1.524551 Rho 0.2415254E+00 |GRAD(Rho)| 0.1865728E-14 GRAD(Rho)x 0.1105181E-14 GRAD(Rho)y 0.9215718E-15 GRAD(Rho)z -0.1187527E-14 Laplacian 0.8643940E+00 (-1/4)Del**2(Rho)) -0.2160985E+00 Diamond 0.3095354E+01 Metallicity 0.7467460E+01 Ellipticity 0.2492936E-01 Gb(Abramov) 0.4130168E+00 Vb(Abramov) -0.6099351E+00 Hb(Abramov) -0.1969183E+00 Ex_ueg -0.1110884E+00 Ec_ueg -0.1454463E-01 Delta_ex -0.1046877E+00 Delta_ec 0.1919911E-01 Delta_et -0.2666194E+00 Pxc 0.7637766E+01 Qxc -0.5452737E+01 3,-1 60 3 -1 -1.023488 -2.601867 -0.053421 Rho 0.1375210E+00 |GRAD(Rho)| 0.1713371E-13 GRAD(Rho)x -0.2350320E-14 GRAD(Rho)y 0.5498260E-14 GRAD(Rho)z -0.1605644E-13 Laplacian 0.5869067E+00 (-1/4)Del**2(Rho)) -0.1467267E+00 Diamond 0.1084064E+01 Metallicity 0.4301888E+01 Ellipticity 0.7761361E-02 Gb(Abramov) 0.2030181E+00 Vb(Abramov) -0.2593095E+00 Hb(Abramov) -0.5629140E-01 Ex_ueg -0.5242564E-01 Ec_ueg -0.7649528E-02 Delta_ex -0.6184463E-01 Delta_ec 0.1546228E-01 Delta_et -0.2037404E+00 Pxc 0.6853447E+01 Qxc -0.3999710E+01 3,-1 61 3 -1 0.458940 1.716743 -1.541723 Rho 0.7713044E-01 |GRAD(Rho)| 0.1904101E-13 GRAD(Rho)x -0.4065850E-14 GRAD(Rho)y 0.1194430E-13 GRAD(Rho)z -0.1426052E-13 Laplacian 0.3079390E+00 (-1/4)Del**2(Rho)) -0.7698476E-01 Diamond 0.2733219E+00 Metallicity 0.3127457E+01 Ellipticity 0.5520083E-01 Gb(Abramov) 0.9145093E-01 Vb(Abramov) -0.1059171E+00 Hb(Abramov) -0.1446617E-01 Ex_ueg -0.2424857E-01 Ec_ueg -0.3961982E-02 Delta_ex -0.2812271E-01 Delta_ec 0.8794941E-02 Delta_et -0.1031491E+00 Pxc 0.6120312E+01 Qxc -0.3197601E+01 3,-1 62 3 -1 3.446735 1.633354 -0.631889 Rho 0.2305897E+00 |GRAD(Rho)| 0.1466250E-13 GRAD(Rho)x 0.5707240E-15 GRAD(Rho)y 0.1350043E-13 GRAD(Rho)z 0.5692224E-14 Laplacian 0.8135623E+00 (-1/4)Del**2(Rho)) -0.2033906E+00 Diamond 0.2780529E+01 Metallicity 0.7344384E+01 Ellipticity 0.2000113E-01 Gb(Abramov) 0.3845568E+00 Vb(Abramov) -0.5657231E+00 Hb(Abramov) -0.1811662E+00 Ex_ueg -0.1044331E+00 Ec_ueg -0.1379103E-01 Delta_ex -0.9749131E-01 Delta_ec 0.1856974E-01 Delta_et -0.2584344E+00 Pxc 0.7572538E+01 Qxc -0.5250009E+01 3,-1 63 3 -1 -0.790262 -2.012853 2.932376 Rho 0.2408216E+00 |GRAD(Rho)| 0.8925617E-13 GRAD(Rho)x -0.1532802E-13 GRAD(Rho)y 0.8662624E-13 GRAD(Rho)z -0.1508678E-13 Laplacian 0.8590377E+00 (-1/4)Del**2(Rho)) -0.2147594E+00 Diamond 0.3074269E+01 Metallicity 0.7477562E+01 Ellipticity 0.3722794E-02 Gb(Abramov) 0.4108191E+00 Vb(Abramov) -0.6068788E+00 Hb(Abramov) -0.1960597E+00 Ex_ueg -0.1106570E+00 Ec_ueg -0.1449593E-01 Delta_ex -0.1040068E+00 Delta_ec 0.1918067E-01 Delta_et -0.2667054E+00 Pxc 0.7633663E+01 Qxc -0.5422483E+01 3,-1 64 3 -1 2.544216 1.789754 0.572652 Rho 0.1320661E+00 |GRAD(Rho)| 0.5078647E-14 GRAD(Rho)x -0.1955592E-14 GRAD(Rho)y -0.3862470E-14 GRAD(Rho)z 0.2655116E-14 Laplacian 0.5483363E+00 (-1/4)Del**2(Rho)) -0.1370841E+00 Diamond 0.9510037E+00 Metallicity 0.4304127E+01 Ellipticity 0.9716210E-02 Gb(Abramov) 0.1897273E+00 Vb(Abramov) -0.2423704E+00 Hb(Abramov) -0.5264318E-01 Ex_ueg -0.4967145E-01 Ec_ueg -0.7305570E-02 Delta_ex -0.5705619E-01 Delta_ec 0.1429704E-01 Delta_et -0.1866244E+00 Pxc 0.6799120E+01 Qxc -0.3990769E+01 3,-1 65 3 -1 2.319420 2.429766 -1.278565 Rho 0.1255375E+00 |GRAD(Rho)| 0.5093805E-11 GRAD(Rho)x -0.3979732E-11 GRAD(Rho)y 0.3986559E-12 GRAD(Rho)z -0.3154308E-11 Laplacian 0.4717153E+00 (-1/4)Del**2(Rho)) -0.1179288E+00 Diamond 0.7792809E+00 Metallicity 0.4597862E+01 Ellipticity 0.7107814E-01 Gb(Abramov) 0.1689893E+00 Vb(Abramov) -0.2200497E+00 Hb(Abramov) -0.5106046E-01 Ex_ueg -0.4642478E-01 Ec_ueg -0.6896487E-02 Delta_ex -0.4860774E-01 Delta_ec 0.1266359E-01 Delta_et -0.1643227E+00 Pxc 0.6731656E+01 Qxc -0.3838386E+01 3,-1 66 3 -1 3.059423 2.991551 -0.123558 Rho 0.2267587E+00 |GRAD(Rho)| 0.1793813E-13 GRAD(Rho)x 0.7837237E-14 GRAD(Rho)y -0.2031903E-14 GRAD(Rho)z 0.1600705E-13 Laplacian 0.8174765E+00 (-1/4)Del**2(Rho)) -0.2043691E+00 Diamond 0.2717703E+01 Metallicity 0.7107954E+01 Ellipticity 0.3262161E-01 Gb(Abramov) 0.3783538E+00 Vb(Abramov) -0.5523385E+00 Hb(Abramov) -0.1739847E+00 Ex_ueg -0.1021262E+00 Ec_ueg -0.1352859E-01 Delta_ex -0.9741902E-01 Delta_ec 0.1853924E-01 Delta_et -0.2569275E+00 Pxc 0.7548917E+01 Qxc -0.5254747E+01 3,-1 67 3 -1 2.348774 0.779244 1.975714 Rho 0.1442698E+00 |GRAD(Rho)| 0.3675290E-15 GRAD(Rho)x -0.1233958E-16 GRAD(Rho)y 0.3662706E-15 GRAD(Rho)z -0.2776913E-16 Laplacian 0.6025461E+00 (-1/4)Del**2(Rho)) -0.1506365E+00 Diamond 0.1173653E+01 Metallicity 0.4538532E+01 Ellipticity 0.6204885E-02 Gb(Abramov) 0.2143691E+00 Vb(Abramov) -0.2781018E+00 Hb(Abramov) -0.6373261E-01 Ex_ueg -0.5588378E-01 Ec_ueg -0.8077716E-02 Delta_ex -0.6418095E-01 Delta_ec 0.1559320E-01 Delta_et -0.2067709E+00 Pxc 0.6918265E+01 Qxc -0.4115957E+01 3,-1 68 3 -1 -0.010902 -3.285459 2.816080 Rho 0.2359177E+00 |GRAD(Rho)| 0.3129468E-10 GRAD(Rho)x 0.1371207E-11 GRAD(Rho)y -0.2934199E-10 GRAD(Rho)z 0.1079465E-10 Laplacian 0.8872363E+00 (-1/4)Del**2(Rho)) -0.2218091E+00 Diamond 0.3047429E+01 Metallicity 0.6995864E+01 Ellipticity 0.2068431E-01 Gb(Abramov) 0.4064971E+00 Vb(Abramov) -0.5911851E+00 Hb(Abramov) -0.1846880E+00 Ex_ueg -0.1076628E+00 Ec_ueg -0.1415737E-01 Delta_ex -0.1065739E+00 Delta_ec 0.1944317E-01 Delta_et -0.2680472E+00 Pxc 0.7604718E+01 Qxc -0.5481304E+01 3,-1 69 3 -1 0.266431 1.495391 -3.184856 Rho 0.2416594E+00 |GRAD(Rho)| 0.1424740E-12 GRAD(Rho)x -0.1166691E-13 GRAD(Rho)y 0.1029357E-12 GRAD(Rho)z 0.9781092E-13 Laplacian 0.8596380E+00 (-1/4)Del**2(Rho)) -0.2149095E+00 Diamond 0.3088878E+01 Metallicity 0.7515714E+01 Ellipticity 0.9657476E-02 Gb(Abramov) 0.4124727E+00 Vb(Abramov) -0.6100360E+00 Hb(Abramov) -0.1975632E+00 Ex_ueg -0.1111706E+00 Ec_ueg -0.1455390E-01 Delta_ex -0.1041716E+00 Delta_ec 0.1917039E-01 Delta_et -0.2665798E+00 Pxc 0.7638545E+01 Qxc -0.5433985E+01 3,-1 70 3 -1 -1.485197 2.157373 0.911976 Rho 0.3361758E+00 |GRAD(Rho)| 0.3604499E-15 GRAD(Rho)x 0.7688603E-16 GRAD(Rho)y 0.2562207E-15 GRAD(Rho)z 0.2415857E-15 Laplacian -0.1756389E+01 (-1/4)Del**2(Rho)) 0.4390973E+00 Diamond 0.6402421E+01 Metallicity -0.6376805E+01 Ellipticity 0.6392395E-02 Gb(Abramov) 0.1739415E+00 Vb(Abramov) -0.7869803E+00 Hb(Abramov) -0.6130388E+00 Ex_ueg -0.1726396E+00 Ec_ueg -0.2134190E-01 Delta_ex 0.1786939E+00 Delta_ec 0.6061759E-01 Delta_et -0.1470810E+01 Pxc 0.8089233E+01 Qxc 0.2947889E+01 3,-1 71 3 -1 -0.294061 -2.568986 1.520285 Rho 0.1539666E+00 |GRAD(Rho)| 0.5516408E-15 GRAD(Rho)x -0.7680895E-16 GRAD(Rho)y 0.1396520E-15 GRAD(Rho)z 0.5281149E-15 Laplacian 0.6402561E+00 (-1/4)Del**2(Rho)) -0.1600640E+00 Diamond 0.1347865E+01 Metallicity 0.4760329E+01 Ellipticity 0.1243195E-01 Gb(Abramov) 0.2337022E+00 Vb(Abramov) -0.3073405E+00 Hb(Abramov) -0.7363822E-01 Ex_ueg -0.6094720E-01 Ec_ueg -0.8697915E-02 Delta_ex -0.6928804E-01 Delta_ec 0.1629516E-01 Delta_et -0.2180701E+00 Pxc 0.7007104E+01 Qxc -0.4252063E+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 34 35 52 39 63 71 68 44 69 61 43 53 49 55 62 58 64 65 66 35 59 57 31 60 36 38 56 32 45 67 46 54 50 47 51 48 70 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.910157 2.320264 1.742932 1.899406 1.749417 1.982933 1.741484 2.193307 1.922935 1.749909 1.949770 1.739863 1.732973 2.182426 1.936961 1.975214 1.739316 1.971119 1.741919 2.114840 1.745803 1.940922 1.917074 2.325061 1.733869 1.934686 2.113272 1.925465 1.744411 1.746778 1.645178 1.660705 1.664153 1.654479 0.977084 1.910582 2.320774 1.742988 1.899667 1.749427 1.983831 1.741547 2.194024 1.923447 1.749923 1.950080 1.739877 1.733012 2.183206 1.937527 1.976140 1.739352 1.972010 1.741944 2.115447 1.745811 1.941411 1.917665 2.325875 1.733946 1.935271 2.113840 1.926011 1.744440 1.746786 1.645279 1.660837 1.664217 1.655436 0.977295 23 27 21 23 21 23 21 25 23 20 23 20 21 25 23 23 21 23 21 25 20 25 25 27 21 23 25 23 24 20 20 21 21 22 19 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 W O W O O Mo O W Mo O W O O O O O Si O O O O O O O O O O O O H 2.4103 -1.0021 2.4095 -0.7930 -0.7225 2.2099 -0.7205 2.3851 2.1894 -0.9635 2.3840 -0.7905 -1.1396 -1.1253 -1.1227 -0.7923 2.1262 -0.7919 -0.7249 -0.9803 -0.9644 -0.8038 -1.0194 -0.8058 -0.8006 -1.0082 -0.7247 -0.8077 -0.8001 0.2894 2.1001 1.9394 2.1109 1.9685 1.9750 2.0027 1.9771 2.1145 1.9946 1.9420 2.1158 1.9659 1.8909 1.8879 1.8907 1.8581 2.3326 1.9639 1.9787 1.9297 1.9417 1.9636 1.9386 1.9672 1.9645 1.9267 1.9762 1.9617 1.9637 0.6055 6.1087 5.0283 6.1088 4.7880 4.7155 6.1214 4.7099 6.1178 6.1326 4.9889 6.1152 4.7889 5.2200 5.2103 5.2035 4.9022 6.9544 4.7929 4.7129 5.0217 4.9905 4.8059 5.0491 4.8031 4.8007 5.0510 4.7163 4.8117 4.8015 0.1051 3.3537 0.0345 3.3438 0.0365 0.0319 3.6660 0.0335 3.3556 3.6834 0.0326 3.3581 0.0358 0.0287 0.0270 0.0285 0.0320 0.5868 0.0351 0.0332 0.0289 0.0322 0.0343 0.0317 0.0355 0.0354 0.0305 0.0322 0.0343 0.0348 0.0000 14.0273 0.0000 14.0270 0.0000 0.0000 0.0000 0.0000 14.0269 0.0000 0.0000 14.0269 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 21 22 23 24 25 26 27 28 29 30 W O W O O Mo O W Mo O W O O O O O Si O O O O O O O O O O O O H 2.437549 -0.963064 2.429160 -0.838198 -1.007230 3.112484 -1.000330 2.446568 3.094247 -1.091788 2.442679 -0.829642 -1.026925 -1.092696 -1.103346 -0.582924 1.817931 -0.837438 -1.000686 -1.112338 -1.070571 -0.847238 -1.105826 -0.845277 -0.840161 -0.980359 -1.004693 -0.852656 -0.844577 0.097346 1.931823 -0.782062 1.922902 -0.727919 -0.789163 2.324196 -0.763284 1.932597 2.300415 -0.883962 1.932577 -0.715877 -0.760451 -0.842181 -0.868548 -0.766356 1.401654 -0.719396 -0.760484 -0.852170 -0.864758 -0.731443 -0.834438 -0.731171 -0.727354 -0.740765 -0.784368 -0.746544 -0.730138 0.376668 2.055691 -0.847035 2.043993 -0.746181 -0.795199 2.509558 -0.796154 2.075743 2.404874 -0.931871 2.067869 -0.709861 -0.870860 -0.919355 -1.014895 -0.757462 1.510786 -0.744260 -0.778150 -0.942231 -0.909174 -0.732705 -0.945681 -0.745386 -0.730025 -0.842507 -0.809966 -0.749933 -0.745972 0.396351 -2.31547480 3.87137739 0.04771252 4.51123741 0.79073699 -41.27191461 -43.80238598 15.71649096 42.98939144 -16.50722795 -201.8335 232.2906 -60.4382 -215.1656 -12.1854 -257.3321 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 0 Apr25-2024 03:28:58 Nodes: 1 Procs: 1 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 03:28:59 Nodes: 1 Procs: 1 Apr25-2024 03:29:00 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 03:29:01 Nodes: 1 Procs: 1 Apr25-2024 03:29:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 03:29:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -9.41164636 -9.44061190 -9.44531807 -9.44963222 -9.45186345 -9.45396003 -9.45465168 -9.45555959 -9.45611565 -9.45642363 -9.45658580 -9.45663347 -9.45666822 -9.45668471 -9.45676662 -9.45677976 -9.45679707 -9.45680299 -9.45680390 -9.45679757 -9.45679142 -9.45679342 -9.45677827 -9.45675321 -9.45669180 -9.45667305 -9.45663779 -9.45645255 -9.45649540 -9.45619465 -9.45634221 -9.45654288 -9.45652898 -9.45648732 -9.45646555 -9.45657962 -9.45655421 -9.45650795 -9.45639548 -9.45647487 -9.45649245 -9.45656710 -9.45655588 -9.45646969 -9.45637869 -9.45635886 -9.45651042 -9.45653126 -9.45656683 -9.45656715 -9.45654505 -9.45643722 -9.45652813 -9.45661590 -9.45665019 -9.45670230 -9.45675999 -9.45678354 -9.45674075 -9.45675343 -9.45675513 -9.45676605 -9.45674122 -9.45674367 -9.45672177 -9.45673490 -9.45676186 -9.45678014 GEOMETRY CONVERGED