ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 14:20:12 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.01 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar27-2024 14:20:12 Nodes: 1 Procs: 1 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 14:20:13 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 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 Mar27-2024 14:20:12 Nodes: 1 Procs: 1 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 0 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 Mar27-2024 14:20:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 14:20:15 Phosphorus (TZP, 1s frozen) 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 Mar27-2024 14:20:12 Nodes: 1 Procs: 1 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 0 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 Mar27-2024 14:20:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 14:20:16 Phosphorus (TZP, 1s frozen) 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) 1.34 0.04 1.42 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 Mar27-2024 14:20:12 Nodes: 1 Procs: 1 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 0 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 Mar27-2024 14:20:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 14:20:16 Nodes: 1 Procs: 1 Mar27-2024 14:20:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 14:20:19 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1310.200560999999 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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 Mar27-2024 14:20:17 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar27-2024 14:20:15 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar27-2024 14:20:14 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar27-2024 14:20:13 1 1 Phosphorus TZP 1s 1 1 -9.22159253 0.20154712 0.00100000 F 0.03390365 0.00066667 F 0.20154712 0.03390365 0.10721447 0.01000000 F 0.02981908 0.00666667 F Cartesian 1310.200560999999 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3,-3 28 3 -3 2.340697 -0.147850 2.522069 Rho 0.1240648E+06 3,-3 29 3 -3 -0.303689 0.598129 0.516337 Rho 0.2439652E+04 3,-3 30 3 -1 -3.263375 0.569909 -2.623726 Rho 0.2376684E+00 |GRAD(Rho)| 0.3198575E-10 GRAD(Rho)x -0.1286281E-10 GRAD(Rho)y 0.3500034E-11 GRAD(Rho)z -0.2907552E-10 Laplacian 0.8934889E+00 (-1/4)Del**2(Rho)) -0.2233722E+00 Diamond 0.3098382E+01 Metallicity 0.7033041E+01 Ellipticity 0.2537535E-01 Gb(Abramov) 0.4107458E+00 Vb(Abramov) -0.5981194E+00 Hb(Abramov) -0.1873736E+00 Ex_ueg -0.1087294E+00 Ec_ueg -0.1427809E-01 Delta_ex -0.1075436E+00 Delta_ec 0.1955699E-01 Delta_et -0.2697669E+00 Pxc 0.7615124E+01 Qxc -0.5498983E+01 3,-1 31 3 -1 -3.555967 0.731214 -1.162482 Rho 0.2445047E+00 |GRAD(Rho)| 0.7288031E-15 GRAD(Rho)x 0.6299215E-15 GRAD(Rho)y -0.3143644E-15 GRAD(Rho)z -0.1884885E-15 Laplacian 0.8605002E+00 (-1/4)Del**2(Rho)) -0.2151250E+00 Diamond 0.3132390E+01 Metallicity 0.7656099E+01 Ellipticity 0.7264871E-02 Gb(Abramov) 0.4179198E+00 Vb(Abramov) -0.6207146E+00 Hb(Abramov) -0.2027948E+00 Ex_ueg -0.1129193E+00 Ec_ueg -0.1475107E-01 Delta_ex -0.1045773E+00 Delta_ec 0.1909106E-01 Delta_et -0.2654443E+00 Pxc 0.7654990E+01 Qxc -0.5477816E+01 3,-1 32 3 +1 -1.989863 -0.996549 -1.033547 Rho 0.3487990E-01 |GRAD(Rho)| 0.1471136E-11 GRAD(Rho)x -0.8687621E-12 GRAD(Rho)y -0.8374990E-12 GRAD(Rho)z -0.8414798E-12 Laplacian 0.1520128E+00 (-1/4)Del**2(Rho)) -0.3800320E-01 Diamond 0.3183576E-01 Metallicity 0.1687945E+01 Ellipticity -0.5102658E+01 Gb(Abramov) 0.3602669E-01 Vb(Abramov) -0.3405017E-01 Hb(Abramov) 0.1976512E-02 Ex_ueg -0.8416897E-02 Ec_ueg -0.1597957E-02 Delta_ex -0.1036942E-01 Delta_ec 0.2625965E-02 Delta_et -0.2508737E-01 Pxc 0.5267285E+01 Qxc -0.3948802E+01 3,+1 33 3 +1 -0.847617 1.113134 -0.897900 Rho 0.1404069E-01 |GRAD(Rho)| 0.1213011E-16 GRAD(Rho)x -0.9920450E-17 GRAD(Rho)y 0.4770490E-17 GRAD(Rho)z -0.5095750E-17 Laplacian 0.6275847E-01 (-1/4)Del**2(Rho)) -0.1568962E-01 Diamond 0.3190091E-02 Metallicity 0.8972662E+00 Ellipticity -0.1440349E+01 Gb(Abramov) 0.1280604E-01 Vb(Abramov) -0.9922461E-02 Hb(Abramov) 0.2883579E-02 Ex_ueg -0.2501705E-02 Ec_ueg -0.5545751E-03 Delta_ex -0.3232586E-02 Delta_ec 0.8439649E-03 Delta_et -0.6553649E-02 Pxc 0.4511031E+01 Qxc -0.3830238E+01 3,+1 34 3 +1 -0.616416 -1.279646 0.664643 Rho 0.1059027E-01 |GRAD(Rho)| 0.1616797E-16 GRAD(Rho)x 0.1000441E-16 GRAD(Rho)y 0.1129561E-16 GRAD(Rho)z 0.5807258E-17 Laplacian 0.4898671E-01 (-1/4)Del**2(Rho)) -0.1224668E-01 Diamond 0.1656141E-02 Metallicity 0.7184227E+00 Ellipticity -0.1300371E+01 Gb(Abramov) 0.9630834E-02 Vb(Abramov) -0.7014990E-02 Hb(Abramov) 0.2615844E-02 Ex_ueg -0.1717623E-02 Ec_ueg -0.3948885E-03 Delta_ex -0.2330937E-02 Delta_ec 0.6371439E-03 Delta_et -0.4631815E-02 Pxc 0.4349641E+01 Qxc -0.3658416E+01 3,+1 35 3 -1 -0.845720 -1.790228 3.077693 Rho 0.2424637E+00 |GRAD(Rho)| 0.2195761E-15 GRAD(Rho)x 0.5648693E-16 GRAD(Rho)y -0.9053088E-16 GRAD(Rho)z -0.1919038E-15 Laplacian 0.8636518E+00 (-1/4)Del**2(Rho)) -0.2159130E+00 Diamond 0.3112692E+01 Metallicity 0.7522331E+01 Ellipticity 0.3780488E-02 Gb(Abramov) 0.4146367E+00 Vb(Abramov) -0.6133605E+00 Hb(Abramov) -0.1987238E+00 Ex_ueg -0.1116642E+00 Ec_ueg -0.1460959E-01 Delta_ex -0.1047328E+00 Delta_ec 0.1921241E-01 Delta_et -0.2670706E+00 Pxc 0.7643215E+01 Qxc -0.5451309E+01 3,-1 36 3 -1 0.148566 -1.375150 1.931754 Rho 0.4782802E-01 |GRAD(Rho)| 0.2559208E-15 GRAD(Rho)x 0.3396263E-16 GRAD(Rho)y 0.1973587E-15 GRAD(Rho)z -0.1593472E-15 Laplacian 0.1907656E+00 (-1/4)Del**2(Rho)) -0.4769139E-01 Diamond 0.9027518E-01 Metallicity 0.2276410E+01 Ellipticity 0.3904419E-01 Gb(Abramov) 0.4988846E-01 Vb(Abramov) -0.5208552E-01 Hb(Abramov) -0.2197065E-02 Ex_ueg -0.1282217E-01 Ec_ueg -0.2295171E-02 Delta_ex -0.1549315E-01 Delta_ec 0.5623613E-02 Delta_et -0.5859842E-01 Pxc 0.5586586E+01 Qxc -0.2755017E+01 3,-1 37 3 +1 0.818200 -1.273731 2.204015 Rho 0.3374177E-01 |GRAD(Rho)| 0.6012937E-14 GRAD(Rho)x -0.3114362E-14 GRAD(Rho)y -0.4312421E-14 GRAD(Rho)z 0.2803423E-14 Laplacian 0.1423040E+00 (-1/4)Del**2(Rho)) -0.3557599E-01 Diamond 0.2735151E-01 Metallicity 0.1706119E+01 Ellipticity -0.4157948E+01 Gb(Abramov) 0.3383347E-01 Vb(Abramov) -0.3209095E-01 Hb(Abramov) 0.1742519E-02 Ex_ueg -0.8052713E-02 Ec_ueg -0.1538178E-02 Delta_ex -0.9538648E-02 Delta_ec 0.2312857E-02 Delta_et -0.2192435E-01 Pxc 0.5235227E+01 Qxc -0.4124185E+01 3,+1 38 3 +1 1.302707 1.998175 -1.230366 Rho 0.3576785E-01 |GRAD(Rho)| 0.1326244E-15 GRAD(Rho)x -0.6001984E-16 GRAD(Rho)y -0.8631007E-16 GRAD(Rho)z 0.8085437E-16 Laplacian 0.1579470E+00 (-1/4)Del**2(Rho)) -0.3948675E-01 Diamond 0.3601478E-01 Metallicity 0.1694038E+01 Ellipticity -0.9435901E+01 Gb(Abramov) 0.3747318E-01 Vb(Abramov) -0.3545960E-01 Hb(Abramov) 0.2013576E-02 Ex_ueg -0.8703798E-02 Ec_ueg -0.1644780E-02 Delta_ex -0.1096733E-01 Delta_ec 0.2941290E-02 Delta_et -0.2827895E-01 Pxc 0.5291769E+01 Qxc -0.3728750E+01 3,+1 39 3 -1 1.410421 -0.298713 1.894344 Rho 0.7492084E-01 |GRAD(Rho)| 0.1064274E-15 GRAD(Rho)x -0.8302109E-16 GRAD(Rho)y -0.2988248E-16 GRAD(Rho)z -0.5950915E-16 Laplacian 0.2934683E+00 (-1/4)Del**2(Rho)) -0.7336709E-01 Diamond 0.2510608E+00 Metallicity 0.3126485E+01 Ellipticity 0.6741669E-01 Gb(Abramov) 0.8714157E-01 Vb(Abramov) -0.1009161E+00 Hb(Abramov) -0.1377448E-01 Ex_ueg -0.2332680E-01 Ec_ueg -0.3832850E-02 Delta_ex -0.2661566E-01 Delta_ec 0.8414285E-02 Delta_et -0.9802858E-01 Pxc 0.6086020E+01 Qxc -0.3163152E+01 3,-1 40 3 +1 1.187097 0.896645 0.865152 Rho 0.1493546E-01 |GRAD(Rho)| 0.8709674E-17 GRAD(Rho)x 0.5746272E-17 GRAD(Rho)y 0.1446732E-17 GRAD(Rho)z -0.6383240E-17 Laplacian 0.6624294E-01 (-1/4)Del**2(Rho)) -0.1656074E-01 Diamond 0.3744876E-02 Metallicity 0.9422610E+00 Ellipticity -0.1514903E+01 Gb(Abramov) 0.1364125E-01 Vb(Abramov) -0.1072176E-01 Hb(Abramov) 0.2919489E-02 Ex_ueg -0.2716501E-02 Ec_ueg -0.5967210E-03 Delta_ex -0.3485753E-02 Delta_ec 0.9213745E-03 Delta_et -0.7243194E-02 Pxc 0.4552381E+01 Qxc -0.3783210E+01 3,+1 41 3 -1 2.988541 3.018064 -0.050349 Rho 0.2275705E+00 |GRAD(Rho)| 0.1383640E-13 GRAD(Rho)x -0.1197295E-13 GRAD(Rho)y -0.6777781E-14 GRAD(Rho)z -0.1468362E-14 Laplacian 0.8236987E+00 (-1/4)Del**2(Rho)) -0.2059247E+00 Diamond 0.2746101E+01 Metallicity 0.7096398E+01 Ellipticity 0.3148416E-01 Gb(Abramov) 0.3808370E+00 Vb(Abramov) -0.5557493E+00 Hb(Abramov) -0.1749123E+00 Ex_ueg -0.1026139E+00 Ec_ueg -0.1358413E-01 Delta_ex -0.9822812E-01 Delta_ec 0.1861950E-01 Delta_et -0.2579179E+00 Pxc 0.7553956E+01 Qxc -0.5275551E+01 3,-1 42 3 -1 -0.716451 0.236961 0.175278 Rho 0.1832874E+00 |GRAD(Rho)| 0.2796825E-15 GRAD(Rho)x 0.1217598E-15 GRAD(Rho)y 0.2313399E-15 GRAD(Rho)z 0.9939168E-16 Laplacian 0.5337422E+00 (-1/4)Del**2(Rho)) -0.1334355E+00 Diamond 0.1545620E+01 Metallicity 0.7635476E+01 Ellipticity 0.3685950E-01 Gb(Abramov) 0.2587643E+00 Vb(Abramov) -0.3840931E+00 Hb(Abramov) -0.1253288E+00 Ex_ueg -0.7689450E-01 Ec_ueg -0.1060746E-01 Delta_ex -0.6154608E-01 Delta_ec 0.1517361E-01 Delta_et -0.2140077E+00 Pxc 0.7249097E+01 Qxc -0.4056127E+01 3,-1 43 3 -1 -0.300797 -3.181832 3.024909 Rho 0.2384165E+00 |GRAD(Rho)| 0.4528411E-15 GRAD(Rho)x 0.2001708E-16 GRAD(Rho)y 0.3071545E-15 GRAD(Rho)z -0.3321453E-15 Laplacian 0.8861272E+00 (-1/4)Del**2(Rho)) -0.2215318E+00 Diamond 0.3088804E+01 Metallicity 0.7128708E+01 Ellipticity 0.1900155E-01 Gb(Abramov) 0.4108938E+00 Vb(Abramov) -0.6002557E+00 Hb(Abramov) -0.1893620E+00 Ex_ueg -0.1091859E+00 Ec_ueg -0.1432972E-01 Delta_ex -0.1067683E+00 Delta_ec 0.1941903E-01 Delta_et -0.2680728E+00 Pxc 0.7619546E+01 Qxc -0.5498125E+01 3,-1 44 3 -1 1.890430 -1.053923 2.798972 Rho 0.1181312E+00 |GRAD(Rho)| 0.2087644E-15 GRAD(Rho)x -0.4713569E-16 GRAD(Rho)y 0.1989918E-15 GRAD(Rho)z -0.4198912E-16 Laplacian 0.4534312E+00 (-1/4)Del**2(Rho)) -0.1133578E+00 Diamond 0.6948010E+00 Metallicity 0.4322244E+01 Ellipticity 0.4801726E-01 Gb(Abramov) 0.1572319E+00 Vb(Abramov) -0.2011060E+00 Hb(Abramov) -0.4387409E-01 Ex_ueg -0.4280927E-01 Ec_ueg -0.6435901E-02 Delta_ex -0.4603161E-01 Delta_ec 0.1231073E-01 Delta_et -0.1579998E+00 Pxc 0.6651635E+01 Qxc -0.3739144E+01 3,-1 45 3 -1 3.362248 1.687016 -0.623149 Rho 0.2315800E+00 |GRAD(Rho)| 0.9439831E-15 GRAD(Rho)x 0.7238134E-15 GRAD(Rho)y -0.5215555E-15 GRAD(Rho)z -0.3085097E-15 Laplacian 0.8150817E+00 (-1/4)Del**2(Rho)) -0.2037704E+00 Diamond 0.2800545E+01 Metallicity 0.7383241E+01 Ellipticity 0.1639472E-01 Gb(Abramov) 0.3865946E+00 Vb(Abramov) -0.5694188E+00 Hb(Abramov) -0.1828242E+00 Ex_ueg -0.1050315E+00 Ec_ueg -0.1385900E-01 Delta_ex -0.9778429E-01 Delta_ec 0.1858568E-01 Delta_et -0.2587322E+00 Pxc 0.7578578E+01 Qxc -0.5261269E+01 3,-1 46 3 -1 -1.904564 -3.359333 -1.073817 Rho 0.2389504E+00 |GRAD(Rho)| 0.5826207E-15 GRAD(Rho)x 0.4430592E-15 GRAD(Rho)y 0.3407647E-15 GRAD(Rho)z 0.1643922E-15 Laplacian 0.8945278E+00 (-1/4)Del**2(Rho)) -0.2236320E+00 Diamond 0.3120736E+01 Metallicity 0.7088140E+01 Ellipticity 0.2388532E-01 Gb(Abramov) 0.4132771E+00 Vb(Abramov) -0.6029222E+00 Hb(Abramov) -0.1896451E+00 Ex_ueg -0.1095121E+00 Ec_ueg -0.1436659E-01 Delta_ex -0.1078127E+00 Delta_ec 0.1953505E-01 Delta_et -0.2694491E+00 Pxc 0.7622693E+01 Qxc -0.5518934E+01 3,-1 47 3 -1 -1.229423 -2.634897 0.048137 Rho 0.1492795E+00 |GRAD(Rho)| 0.1514111E-15 GRAD(Rho)x -0.1443344E-16 GRAD(Rho)y 0.5802853E-16 GRAD(Rho)z -0.1391031E-15 Laplacian 0.6345994E+00 (-1/4)Del**2(Rho)) -0.1586498E+00 Diamond 0.1293184E+01 Metallicity 0.4561563E+01 Ellipticity 0.8041563E-02 Gb(Abramov) 0.2263818E+00 Vb(Abramov) -0.2941137E+00 Hb(Abramov) -0.6773192E-01 Ex_ueg -0.5848599E-01 Ec_ueg -0.8397406E-02 Delta_ex -0.6821562E-01 Delta_ec 0.1638157E-01 Delta_et -0.2185225E+00 Pxc 0.6964769E+01 Qxc -0.4164170E+01 3,-1 48 3 -1 -0.728201 -2.524914 -1.453407 Rho 0.2454015E+00 |GRAD(Rho)| 0.2151674E-12 GRAD(Rho)x -0.1768388E-12 GRAD(Rho)y 0.6164173E-14 GRAD(Rho)z 0.1224216E-12 Laplacian 0.8684955E+00 (-1/4)Del**2(Rho)) -0.2171239E+00 Diamond 0.3180081E+01 Metallicity 0.7632044E+01 Ellipticity 0.4788218E-02 Gb(Abramov) 0.4209324E+00 Vb(Abramov) -0.6247410E+00 Hb(Abramov) -0.2038085E+00 Ex_ueg -0.1134718E+00 Ec_ueg -0.1481330E-01 Delta_ex -0.1056739E+00 Delta_ec 0.1929009E-01 Delta_et -0.2684358E+00 Pxc 0.7660130E+01 Qxc -0.5478146E+01 3,-1 49 3 -1 -0.635998 -2.554568 1.688262 Rho 0.1483748E+00 |GRAD(Rho)| 0.2221051E-15 GRAD(Rho)x 0.9545045E-16 GRAD(Rho)y -0.1264790E-15 GRAD(Rho)z -0.1556372E-15 Laplacian 0.6334527E+00 (-1/4)Del**2(Rho)) -0.1583632E+00 Diamond 0.1278285E+01 Metallicity 0.4523757E+01 Ellipticity 0.7412891E-02 Gb(Abramov) 0.2249749E+00 Vb(Abramov) -0.2915865E+00 Hb(Abramov) -0.6661169E-01 Ex_ueg -0.5801388E-01 Ec_ueg -0.8339559E-02 Delta_ex -0.6795906E-01 Delta_ec 0.1631918E-01 Delta_et -0.2173715E+00 Pxc 0.6956469E+01 Qxc -0.4164367E+01 3,-1 50 3 -1 -1.396059 -1.364340 -0.595958 Rho 0.5677552E-01 |GRAD(Rho)| 0.1105830E-15 GRAD(Rho)x -0.1795583E-16 GRAD(Rho)y -0.1091046E-15 GRAD(Rho)z 0.1537788E-17 Laplacian 0.2315058E+00 (-1/4)Del**2(Rho)) -0.5787645E-01 Diamond 0.1394558E+00 Metallicity 0.2496432E+01 Ellipticity 0.9799438E-02 Gb(Abramov) 0.6266508E-01 Vb(Abramov) -0.6745370E-01 Hb(Abramov) -0.4788622E-02 Ex_ueg -0.1611634E-01 Ec_ueg -0.2792686E-02 Delta_ex -0.1967715E-01 Delta_ec 0.6889178E-02 Delta_et -0.7506922E-01 Pxc 0.5770911E+01 Qxc -0.2856241E+01 3,-1 51 3 -1 1.048114 2.496882 -2.267648 Rho 0.1549404E+00 |GRAD(Rho)| 0.3335804E-15 GRAD(Rho)x 0.2118260E-15 GRAD(Rho)y 0.1069294E-16 GRAD(Rho)z 0.2574709E-15 Laplacian 0.5869255E+00 (-1/4)Del**2(Rho)) -0.1467314E+00 Diamond 0.1256444E+01 Metallicity 0.5247728E+01 Ellipticity 0.6224256E-01 Gb(Abramov) 0.2261553E+00 Vb(Abramov) -0.3055793E+00 Hb(Abramov) -0.7942394E-01 Ex_ueg -0.6146171E-01 Ec_ueg -0.8760518E-02 Delta_ex -0.6372467E-01 Delta_ec 0.1510953E-01 Delta_et -0.2028447E+00 Pxc 0.7015763E+01 Qxc -0.4217514E+01 3,-1 52 3 -1 -2.215862 -1.944016 -1.391344 Rho 0.1478003E+00 |GRAD(Rho)| 0.3203637E-15 GRAD(Rho)x -0.2596529E-15 GRAD(Rho)y 0.1627387E-15 GRAD(Rho)z -0.9343112E-16 Laplacian 0.5676340E+00 (-1/4)Del**2(Rho)) -0.1419085E+00 Diamond 0.1146745E+01 Metallicity 0.5015764E+01 Ellipticity 0.4998630E-01 Gb(Abramov) 0.2132356E+00 Vb(Abramov) -0.2845627E+00 Hb(Abramov) -0.7132710E-01 Ex_ueg -0.5771459E-01 Ec_ueg -0.8302853E-02 Delta_ex -0.6090711E-01 Delta_ec 0.1475732E-01 Delta_et -0.1967245E+00 Pxc 0.6951176E+01 Qxc -0.4127247E+01 3,-1 53 3 -1 -2.065702 0.093977 -1.010255 Rho 0.6682356E-01 |GRAD(Rho)| 0.9558921E-16 GRAD(Rho)x -0.8860981E-16 GRAD(Rho)y 0.2695174E-16 GRAD(Rho)z -0.2364747E-16 Laplacian 0.2687122E+00 (-1/4)Del**2(Rho)) -0.6717805E-01 Diamond 0.1989025E+00 Metallicity 0.2821901E+01 Ellipticity 0.4086786E-01 Gb(Abramov) 0.7638034E-01 Vb(Abramov) -0.8558262E-01 Hb(Abramov) -0.9202283E-02 Ex_ueg -0.2002740E-01 Ec_ueg -0.3364004E-02 Delta_ex -0.2371991E-01 Delta_ec 0.7823772E-02 Delta_et -0.8873043E-01 Pxc 0.5953440E+01 Qxc -0.3031775E+01 3,-1 54 3 -1 -2.845083 -0.562737 -1.787294 Rho 0.1440958E+00 |GRAD(Rho)| 0.3743862E-15 GRAD(Rho)x 0.8295417E-16 GRAD(Rho)y 0.3649967E-15 GRAD(Rho)z -0.7815573E-17 Laplacian 0.5492489E+00 (-1/4)Del**2(Rho)) -0.1373122E+00 Diamond 0.1078783E+01 Metallicity 0.4968927E+01 Ellipticity 0.5336162E-01 Gb(Abramov) 0.2052572E+00 Vb(Abramov) -0.2732022E+00 Hb(Abramov) -0.6794500E-01 Ex_ueg -0.5579389E-01 Ec_ueg -0.8066635E-02 Delta_ex -0.5859698E-01 Delta_ec 0.1441503E-01 Delta_et -0.1915377E+00 Pxc 0.6916625E+01 Qxc -0.4064992E+01 3,-1 55 3 -1 0.100438 0.837882 0.067601 Rho 0.1792240E+00 |GRAD(Rho)| 0.1927981E-13 GRAD(Rho)x -0.1224946E-13 GRAD(Rho)y -0.7317913E-14 GRAD(Rho)z 0.1296572E-13 Laplacian 0.4903206E+00 (-1/4)Del**2(Rho)) -0.1225802E+00 Diamond 0.1388242E+01 Metallicity 0.8006819E+01 Ellipticity 0.2872537E-01 Gb(Abramov) 0.2452996E+00 Vb(Abramov) -0.3680191E+00 Hb(Abramov) -0.1227195E+00 Ex_ueg -0.7462998E-01 Ec_ueg -0.1033984E-01 Delta_ex -0.5627875E-01 Delta_ec 0.1410096E-01 Delta_et -0.1984325E+00 Pxc 0.7217712E+01 Qxc -0.3991128E+01 3,-1 56 3 -1 0.403800 1.658781 -1.555121 Rho 0.6020846E-01 |GRAD(Rho)| 0.8266131E-14 GRAD(Rho)x 0.1181223E-14 GRAD(Rho)y 0.4573626E-14 GRAD(Rho)z -0.6783479E-14 Laplacian 0.2417676E+00 (-1/4)Del**2(Rho)) -0.6044191E-01 Diamond 0.1561840E+00 Metallicity 0.2636195E+01 Ellipticity 0.1956301E-01 Gb(Abramov) 0.6685072E-01 Vb(Abramov) -0.7325953E-01 Hb(Abramov) -0.6408810E-02 Ex_ueg -0.1742857E-01 Ec_ueg -0.2986479E-02 Delta_ex -0.2080663E-01 Delta_ec 0.7097960E-02 Delta_et -0.7846437E-01 Pxc 0.5835827E+01 Qxc -0.2931353E+01 3,-1 57 3 -1 2.366030 0.245572 3.363509 Rho 0.2297481E+00 |GRAD(Rho)| 0.2536053E-15 GRAD(Rho)x -0.5936515E-16 GRAD(Rho)y -0.1692711E-15 GRAD(Rho)z -0.1792728E-15 Laplacian 0.8149146E+00 (-1/4)Del**2(Rho)) -0.2037287E+00 Diamond 0.2763465E+01 Metallicity 0.7287651E+01 Ellipticity 0.2739920E-01 Gb(Abramov) 0.3832696E+00 Vb(Abramov) -0.5628106E+00 Hb(Abramov) -0.1795410E+00 Ex_ueg -0.1039252E+00 Ec_ueg -0.1373331E-01 Delta_ex -0.9750754E-01 Delta_ec 0.1852488E-01 Delta_et -0.2573696E+00 Pxc 0.7567384E+01 Qxc -0.5263600E+01 3,-1 58 3 -1 2.344729 0.687253 1.939315 Rho 0.1348351E+00 |GRAD(Rho)| 0.2161867E-13 GRAD(Rho)x 0.1640565E-14 GRAD(Rho)y -0.1608928E-13 GRAD(Rho)z 0.1434611E-13 Laplacian 0.5557533E+00 (-1/4)Del**2(Rho)) -0.1389383E+00 Diamond 0.9877567E+00 Metallicity 0.4396116E+01 Ellipticity 0.6819658E-02 Gb(Abramov) 0.1944237E+00 Vb(Abramov) -0.2499091E+00 Hb(Abramov) -0.5548540E-01 Ex_ueg -0.5106487E-01 Ec_ueg -0.7479926E-02 Delta_ex -0.5811418E-01 Delta_ec 0.1440911E-01 Delta_et -0.1886849E+00 Pxc 0.6826921E+01 Qxc -0.4033155E+01 3,-1 59 3 -1 1.630995 1.673617 -0.434042 Rho 0.6890442E-01 |GRAD(Rho)| 0.2192961E-16 GRAD(Rho)x 0.1849073E-16 GRAD(Rho)y 0.1178900E-16 GRAD(Rho)z 0.1414545E-18 Laplacian 0.2732885E+00 (-1/4)Del**2(Rho)) -0.6832213E-01 Diamond 0.2109048E+00 Metallicity 0.2920139E+01 Ellipticity 0.5288422E-01 Gb(Abramov) 0.7879978E-01 Vb(Abramov) -0.8927743E-01 Hb(Abramov) -0.1047765E-01 Ex_ueg -0.2086321E-01 Ec_ueg -0.3483811E-02 Delta_ex -0.2431573E-01 Delta_ec 0.7955067E-02 Delta_et -0.9090054E-01 Pxc 0.5988618E+01 Qxc -0.3056634E+01 3,-1 60 3 -1 0.701160 -2.083639 2.845560 Rho 0.1630023E+00 |GRAD(Rho)| 0.2951383E-15 GRAD(Rho)x 0.2607235E-15 GRAD(Rho)y 0.1186185E-15 GRAD(Rho)z 0.7113044E-16 Laplacian 0.6194608E+00 (-1/4)Del**2(Rho)) -0.1548652E+00 Diamond 0.1406061E+01 Metallicity 0.5410726E+01 Ellipticity 0.5731479E-01 Gb(Abramov) 0.2428990E+00 Vb(Abramov) -0.3309328E+00 Hb(Abramov) -0.8803380E-01 Ex_ueg -0.6576225E-01 Ec_ueg -0.9280978E-02 Delta_ex -0.6807396E-01 Delta_ec 0.1569315E-01 Delta_et -0.2119909E+00 Pxc 0.7085703E+01 Qxc -0.4337813E+01 3,-1 61 3 -1 2.490115 1.787838 0.611051 Rho 0.1350325E+00 |GRAD(Rho)| 0.3767490E-15 GRAD(Rho)x -0.2096576E-16 GRAD(Rho)y -0.1392251E-15 GRAD(Rho)z 0.3494519E-15 Laplacian 0.5529629E+00 (-1/4)Del**2(Rho)) -0.1382407E+00 Diamond 0.9862555E+00 Metallicity 0.4429090E+01 Ellipticity 0.1099519E-01 Gb(Abramov) 0.1942073E+00 Vb(Abramov) -0.2501738E+00 Hb(Abramov) -0.5596654E-01 Ex_ueg -0.5116461E-01 Ec_ueg -0.7492380E-02 Delta_ex -0.5786273E-01 Delta_ec 0.1436707E-01 Delta_et -0.1882473E+00 Pxc 0.6828886E+01 Qxc -0.4027456E+01 3,-1 62 3 -1 2.204314 2.500650 -1.196124 Rho 0.1251579E+00 |GRAD(Rho)| 0.1775637E-15 GRAD(Rho)x 0.5385774E-16 GRAD(Rho)y 0.7880117E-16 GRAD(Rho)z -0.1497283E-15 Laplacian 0.4766740E+00 (-1/4)Del**2(Rho)) -0.1191685E+00 Diamond 0.7840736E+00 Metallicity 0.4527123E+01 Ellipticity 0.5819997E-01 Gb(Abramov) 0.1693607E+00 Vb(Abramov) -0.2195530E+00 Hb(Abramov) -0.5019223E-01 Ex_ueg -0.4623769E-01 Ec_ueg -0.6872788E-02 Delta_ex -0.4907632E-01 Delta_ec 0.1279364E-01 Delta_et -0.1659035E+00 Pxc 0.6727648E+01 Qxc -0.3835992E+01 3,-1 63 3 -1 -0.786867 2.011306 -2.202751 Rho 0.1431911E+00 |GRAD(Rho)| 0.3146613E-15 GRAD(Rho)x -0.2945506E-15 GRAD(Rho)y -0.1150948E-16 GRAD(Rho)z 0.1100872E-15 Laplacian 0.5879562E+00 (-1/4)Del**2(Rho)) -0.1469891E+00 Diamond 0.1133442E+01 Metallicity 0.4593337E+01 Ellipticity 0.6610920E-02 Gb(Abramov) 0.2105211E+00 Vb(Abramov) -0.2740531E+00 Hb(Abramov) -0.6353203E-01 Ex_ueg -0.5532735E-01 Ec_ueg -0.8009083E-02 Delta_ex -0.6249631E-01 Delta_ec 0.1521490E-01 Delta_et -0.2014684E+00 Pxc 0.6908076E+01 Qxc -0.4107572E+01 3,-1 64 3 -1 -0.566855 1.026295 0.864231 Rho 0.2317513E+00 |GRAD(Rho)| 0.8669869E-11 GRAD(Rho)x 0.3278755E-11 GRAD(Rho)y -0.6208248E-11 GRAD(Rho)z -0.5086654E-11 Laplacian 0.1073492E+01 (-1/4)Del**2(Rho)) -0.2683731E+00 Diamond 0.3740319E+01 Metallicity 0.5612864E+01 Ellipticity 0.7444985E-02 Gb(Abramov) 0.4299724E+00 Vb(Abramov) -0.5915716E+00 Hb(Abramov) -0.1615992E+00 Ex_ueg -0.1051352E+00 Ec_ueg -0.1387077E-01 Delta_ex -0.1290813E+00 Delta_ec 0.2495689E-01 Delta_et -0.3494407E+00 Pxc 0.7579620E+01 Qxc -0.5172173E+01 3,-1 65 3 -1 -0.059005 2.878228 -3.187194 Rho 0.2382533E+00 |GRAD(Rho)| 0.3042415E-15 GRAD(Rho)x -0.1248730E-15 GRAD(Rho)y 0.2773389E-15 GRAD(Rho)z 0.7264155E-17 Laplacian 0.8890956E+00 (-1/4)Del**2(Rho)) -0.2222739E+00 Diamond 0.3097569E+01 Metallicity 0.7096808E+01 Ellipticity 0.2274094E-01 Gb(Abramov) 0.4110884E+00 Vb(Abramov) -0.5999030E+00 Hb(Abramov) -0.1888146E+00 Ex_ueg -0.1090863E+00 Ec_ueg -0.1431846E-01 Delta_ex -0.1071120E+00 Delta_ec 0.1949735E-01 Delta_et -0.2691893E+00 Pxc 0.7618583E+01 Qxc -0.5493669E+01 3,-1 66 3 -1 3.186999 -0.480041 2.331768 Rho 0.2304982E+00 |GRAD(Rho)| 0.2427210E-15 GRAD(Rho)x -0.2168946E-15 GRAD(Rho)y 0.8849800E-16 GRAD(Rho)z 0.6354780E-16 Laplacian 0.8201066E+00 (-1/4)Del**2(Rho)) -0.2050267E+00 Diamond 0.2794530E+01 Metallicity 0.7280961E+01 Ellipticity 0.2795190E-01 Gb(Abramov) 0.3854829E+00 Vb(Abramov) -0.5659392E+00 Hb(Abramov) -0.1804563E+00 Ex_ueg -0.1043779E+00 Ec_ueg -0.1378475E-01 Delta_ex -0.9822596E-01 Delta_ec 0.1865077E-01 Delta_et -0.2592672E+00 Pxc 0.7571979E+01 Qxc -0.5266588E+01 3,-1 67 3 -1 -2.192186 1.218464 -1.813749 Rho 0.1480047E+00 |GRAD(Rho)| 0.5836552E-13 GRAD(Rho)x -0.4276501E-13 GRAD(Rho)y -0.3960780E-13 GRAD(Rho)z 0.2984903E-14 Laplacian 0.6013549E+00 (-1/4)Del**2(Rho)) -0.1503387E+00 Diamond 0.1206596E+01 Metallicity 0.4745423E+01 Ellipticity 0.9873787E-02 Gb(Abramov) 0.2191293E+00 Vb(Abramov) -0.2879199E+00 Hb(Abramov) -0.6879057E-01 Ex_ueg -0.5782103E-01 Ec_ueg -0.8315911E-02 Delta_ex -0.6444279E-01 Delta_ec 0.1544237E-01 Delta_et -0.2054855E+00 Pxc 0.6953061E+01 Qxc -0.4173116E+01 3,-1 68 3 -1 0.047349 0.162814 0.840658 Rho 0.1829324E+00 |GRAD(Rho)| 0.4399394E-13 GRAD(Rho)x -0.2688881E-13 GRAD(Rho)y 0.2737247E-13 GRAD(Rho)z -0.2152223E-13 Laplacian 0.5229390E+00 (-1/4)Del**2(Rho)) -0.1307348E+00 Diamond 0.1515536E+01 Metallicity 0.7768068E+01 Ellipticity 0.3036453E-01 Gb(Abramov) 0.2564159E+00 Vb(Abramov) -0.3820971E+00 Hb(Abramov) -0.1256812E+00 Ex_ueg -0.7669595E-01 Ec_ueg -0.1058404E-01 Delta_ex -0.6030792E-01 Delta_ec 0.1493800E-01 Delta_et -0.2107914E+00 Pxc 0.7246380E+01 Qxc -0.4037214E+01 3,-1 69 3 -1 0.306660 1.426393 -3.167972 Rho 0.2436704E+00 |GRAD(Rho)| 0.1516702E-15 GRAD(Rho)x -0.1718460E-16 GRAD(Rho)y 0.1498367E-15 GRAD(Rho)z 0.1604619E-16 Laplacian 0.8661483E+00 (-1/4)Del**2(Rho)) -0.2165371E+00 Diamond 0.3144323E+01 Metallicity 0.7562967E+01 Ellipticity 0.5641159E-02 Gb(Abramov) 0.4173019E+00 Vb(Abramov) -0.6180666E+00 Hb(Abramov) -0.2007648E+00 Ex_ueg -0.1124058E+00 Ec_ueg -0.1469321E-01 Delta_ex -0.1051923E+00 Delta_ec 0.1927613E-01 Delta_et -0.2681659E+00 Pxc 0.7650189E+01 Qxc -0.5457126E+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 60 36 35 49 43 44 69 56 51 65 63 30 45 59 61 62 41 52 48 50 46 47 54 53 31 67 39 58 57 66 68 42 55 64 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 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 1.891826 2.386330 1.740308 1.909489 1.745608 1.996387 1.738294 2.290611 1.913149 1.746076 1.930772 1.747049 1.731326 2.214549 1.929948 1.973912 1.737719 1.929056 1.735762 2.308829 1.744810 1.907587 1.939967 2.248964 1.737113 1.918501 2.180433 1.929644 1.734552 1.733160 1.604142 1.601486 1.614003 1.493844 1.892243 2.387450 1.740377 1.909767 1.745625 1.997574 1.738373 2.291975 1.913674 1.746080 1.931064 1.747057 1.731376 2.215951 1.930590 1.974921 1.737754 1.929759 1.735846 2.310079 1.744819 1.907876 1.940721 2.250185 1.737203 1.918966 2.181787 1.930404 1.734580 1.733188 1.604238 1.601549 1.614032 1.493851 23 27 23 23 21 23 22 27 23 20 23 20 21 25 23 23 21 23 23 27 21 23 23 27 21 23 25 25 21 21 21 21 22 20 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 W O W O O Mo O W W O Mo O O O O O P O O O O O O O O O O O O 2.4067 -0.9605 2.4095 -0.7820 -0.7853 2.2176 -0.7131 2.4294 2.3648 -1.0027 2.1989 -0.7750 -1.0293 -1.0552 -1.0419 -0.8654 2.0413 -0.7880 -0.7809 -0.9536 -0.9680 -0.7941 -1.0189 -0.7907 -0.7149 -1.0239 -0.7180 -0.7961 -0.7109 2.1024 1.9420 2.1110 1.9693 1.9632 1.9955 1.9788 2.1023 2.1147 1.9403 2.0009 1.9692 1.8968 1.8915 1.8954 1.9102 2.5937 1.9641 1.9676 1.9354 1.9413 1.9644 1.9334 1.9686 1.9782 1.9263 1.9775 1.9640 1.9787 6.1063 4.9857 6.1070 4.7759 4.7874 6.1155 4.7005 6.0957 6.1199 5.0270 6.1260 4.7690 5.0957 5.1278 5.1100 4.9154 7.5577 4.7887 4.7770 4.9906 4.9945 4.7948 5.0517 4.7861 4.7035 5.0681 4.7080 4.7970 4.6989 3.3575 0.0328 3.3455 0.0368 0.0347 3.6713 0.0339 3.3456 3.3737 0.0353 3.6742 0.0368 0.0368 0.0360 0.0365 0.0399 0.8073 0.0351 0.0363 0.0277 0.0322 0.0349 0.0338 0.0360 0.0332 0.0295 0.0324 0.0350 0.0333 14.0271 0.0000 14.0269 0.0000 0.0000 0.0000 0.0000 14.0271 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 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 W O W O O Mo O W W O Mo O O O O O P O O O O O O O O O O O O 2.440743 -1.057975 2.437309 -0.822657 -0.838510 3.111616 -0.991196 2.455022 2.433347 -0.952969 3.110882 -0.814459 -1.082593 -1.018838 -1.077824 -0.950418 2.000500 -0.829707 -0.817957 -1.232309 -1.068330 -0.835570 -0.974954 -0.834054 -0.992826 -0.974767 -0.995693 -0.837427 -0.988388 1.938134 -0.857144 1.939828 -0.703833 -0.731781 2.329151 -0.751234 1.944438 1.931036 -0.759596 2.326561 -0.700473 -0.871366 -0.769349 -0.860787 -0.882011 1.626445 -0.725757 -0.694983 -0.954438 -0.856836 -0.722144 -0.750649 -0.725174 -0.759218 -0.712464 -0.770510 -0.723385 -0.752462 2.083056 -0.929839 2.053023 -0.715184 -0.739869 2.494530 -0.780378 2.095999 2.026441 -0.837398 2.488603 -0.717656 -0.924504 -0.842566 -0.963249 -0.876375 1.693387 -0.724529 -0.689166 -1.043316 -0.910480 -0.732357 -0.825357 -0.752973 -0.782785 -0.846912 -0.794974 -0.724992 -0.780179 0.62867687 -1.63049506 0.83812440 1.93809218 3.13989517 -24.97809773 -34.19294862 13.36335403 34.22229969 -16.50324920 -203.6609 226.3851 -50.9583 -211.1328 -12.2961 -251.6629 Mar27-2024 14:20:12 Nodes: 1 Procs: 1 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 0 Mar27-2024 14:20:13 Nodes: 1 Procs: 1 Mar27-2024 14:20:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Mar27-2024 14:20:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 14:20:16 Nodes: 1 Procs: 1 Mar27-2024 14:20:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 14:20:19 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -9.22159253 -9.23950994 -9.24243904 -9.24364270 -9.24573841 -9.24639005 -9.24712002 -9.24747306 -9.24771317 -9.24784740 -9.24798905 -9.24807672 -9.24816774 -9.24826274 -9.24828958 -9.24833179 -9.24833813 -9.24836727 -9.24836676 -9.24837291 -9.24837105 -9.24837327 -9.24838063 -9.24838409 -9.24839543 -9.24840686 -9.24842817 -9.24844209 GEOMETRY CONVERGED