ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:25 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.07 2.53 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 11:42:25 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:30 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.45 0.07 2.99 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 11:42:25 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:30 Nodes: 1 Procs: 1 Jun19-2024 11:42:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:35 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.90 0.04 1.19 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 Jun19-2024 11:42:25 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:30 Nodes: 1 Procs: 1 Jun19-2024 11:42:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:35 Nodes: 1 Procs: 1 Jun19-2024 11:42:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:38 Arsenic (TZP, 3p frozen) c1-53 c1-53 c1-53 c1-53 c1-53 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.46 0.07 3.06 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 Jun19-2024 11:42:25 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:30 Nodes: 1 Procs: 1 Jun19-2024 11:42:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:35 Nodes: 1 Procs: 1 Jun19-2024 11:42:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:42:38 Nodes: 1 Procs: 1 Jun19-2024 11:42:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:42:45 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1527.0562999999986 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Hb(Abramov) -0.9978574E-01 Ex_ueg -0.7324330E-01 Ec_ueg -0.1017543E-01 Delta_ex -0.8044289E-01 Delta_ec 0.1734795E-01 Delta_et -0.2351847E+00 Pxc 0.7198053E+01 Qxc -0.4637025E+01 3,-1 32 3 -1 -2.683903 -0.653450 -2.212817 Rho 0.1568479E+00 |GRAD(Rho)| 0.2955009E-14 GRAD(Rho)x 0.2151518E-14 GRAD(Rho)y 0.1319203E-15 GRAD(Rho)z -0.2021298E-14 Laplacian 0.6127143E+00 (-1/4)Del**2(Rho)) -0.1531786E+00 Diamond 0.1317495E+01 Metallicity 0.5130422E+01 Ellipticity 0.5903196E-01 Gb(Abramov) 0.2330975E+00 Vb(Abramov) -0.3130164E+00 Hb(Abramov) -0.7991893E-01 Ex_ueg -0.6247267E-01 Ec_ueg -0.8883311E-02 Delta_ex -0.6659776E-01 Delta_ec 0.1549807E-01 Delta_et -0.2078657E+00 Pxc 0.7032589E+01 Qxc -0.4297166E+01 3,-1 33 3 -1 -2.259782 -0.096527 -1.160495 Rho 0.3299596E-01 |GRAD(Rho)| 0.4224142E-13 GRAD(Rho)x 0.3045002E-13 GRAD(Rho)y -0.1464520E-13 GRAD(Rho)z 0.2535059E-13 Laplacian 0.1239611E+00 (-1/4)Del**2(Rho)) -0.3099028E-01 Diamond 0.3329380E-01 Metallicity 0.1886958E+01 Ellipticity 0.2201403E+00 Gb(Abramov) 0.3040641E-01 Vb(Abramov) -0.2982254E-01 Hb(Abramov) 0.5838696E-03 Ex_ueg -0.7816266E-02 Ec_ueg -0.1499152E-02 Delta_ex -0.9023054E-02 Delta_ec 0.3379783E-02 Delta_et -0.3187189E-01 Pxc 0.5213790E+01 Qxc -0.2669714E+01 3,-1 34 3 -1 -1.981515 -1.946593 -1.580689 Rho 0.1291007E+00 |GRAD(Rho)| 0.2683194E-12 GRAD(Rho)x 0.1289672E-12 GRAD(Rho)y -0.1670905E-12 GRAD(Rho)z 0.1656609E-12 Laplacian 0.5083189E+00 (-1/4)Del**2(Rho)) -0.1270797E+00 Diamond 0.8722014E+00 Metallicity 0.4470517E+01 Ellipticity 0.4431657E-01 Gb(Abramov) 0.1794052E+00 Vb(Abramov) -0.2317306E+00 Hb(Abramov) -0.5232543E-01 Ex_ueg -0.4818994E-01 Ec_ueg -0.7119403E-02 Delta_ex -0.5277744E-01 Delta_ec 0.1363732E-01 Delta_et -0.1779401E+00 Pxc 0.6768818E+01 Qxc -0.3870075E+01 3,-1 35 3 +1 1.071275 0.978316 0.809905 Rho 0.1370347E-01 |GRAD(Rho)| 0.2057942E-15 GRAD(Rho)x -0.1359086E-15 GRAD(Rho)y -0.7120572E-16 GRAD(Rho)z -0.1371491E-15 Laplacian 0.5484870E-01 (-1/4)Del**2(Rho)) -0.1371218E-01 Diamond 0.2651976E-02 Metallicity 0.9858963E+00 Ellipticity -0.1565852E+01 Gb(Abramov) 0.1139458E-01 Vb(Abramov) -0.9076986E-02 Hb(Abramov) 0.2317595E-02 Ex_ueg -0.2421917E-02 Ec_ueg -0.5387674E-03 Delta_ex -0.2796229E-02 Delta_ec 0.7183621E-03 Delta_et -0.5558509E-02 Pxc 0.4495292E+01 Qxc -0.3892507E+01 3,+1 36 3 -1 -2.115226 -3.166279 -0.753755 Rho 0.2392446E+00 |GRAD(Rho)| 0.5311315E-15 GRAD(Rho)x -0.4328135E-15 GRAD(Rho)y -0.2941440E-15 GRAD(Rho)z 0.9084259E-16 Laplacian 0.8630482E+00 (-1/4)Del**2(Rho)) -0.2157621E+00 Diamond 0.3051601E+01 Metallicity 0.7361760E+01 Ellipticity 0.2770498E-01 Gb(Abramov) 0.4085728E+00 Vb(Abramov) -0.6013835E+00 Hb(Abramov) -0.1928107E+00 Ex_ueg -0.1096919E+00 Ec_ueg -0.1438691E-01 Delta_ex -0.1042457E+00 Delta_ec 0.1918641E-01 Delta_et -0.2661899E+00 Pxc 0.7624424E+01 Qxc -0.5433311E+01 3,-1 37 3 -1 -1.021862 0.089326 0.203455 Rho 0.1596809E+00 |GRAD(Rho)| 0.3858119E-13 GRAD(Rho)x 0.2377612E-13 GRAD(Rho)y 0.2602779E-13 GRAD(Rho)z 0.1567670E-13 Laplacian 0.3909792E+00 (-1/4)Del**2(Rho)) -0.9774480E-01 Diamond 0.8684633E+00 Metallicity 0.8283510E+01 Ellipticity 0.2237310E-01 Gb(Abramov) 0.2001082E+00 Vb(Abramov) -0.3024716E+00 Hb(Abramov) -0.1023634E+00 Ex_ueg -0.6398168E-01 Ec_ueg -0.9066083E-02 Delta_ex -0.4277208E-01 Delta_ec 0.1000028E-01 Delta_et -0.1348328E+00 Pxc 0.7057257E+01 Qxc -0.4277089E+01 3,-1 38 3 +1 -1.167200 0.962160 -0.866019 Rho 0.1267817E-01 |GRAD(Rho)| 0.9762198E-17 GRAD(Rho)x 0.9537062E-18 GRAD(Rho)y 0.3020519E-17 GRAD(Rho)z 0.9234036E-17 Laplacian 0.4678217E-01 (-1/4)Del**2(Rho)) -0.1169554E-01 Diamond 0.2238801E-02 Metallicity 0.1015376E+01 Ellipticity -0.1943900E+01 Gb(Abramov) 0.9776258E-02 Vb(Abramov) -0.7856973E-02 Hb(Abramov) 0.1919285E-02 Ex_ueg -0.2183369E-02 Ec_ueg -0.4909655E-03 Delta_ex -0.2391588E-02 Delta_ec 0.7114582E-03 Delta_et -0.5329097E-02 Pxc 0.4447092E+01 Qxc -0.3361530E+01 3,+1 39 3 -1 -0.842334 1.231639 0.961384 Rho 0.2070775E+00 |GRAD(Rho)| 0.4905851E-13 GRAD(Rho)x 0.2189221E-13 GRAD(Rho)y -0.3588796E-13 GRAD(Rho)z -0.2528880E-13 Laplacian 0.5837991E+00 (-1/4)Del**2(Rho)) -0.1459498E+00 Diamond 0.1679124E+01 Metallicity 0.8555349E+01 Ellipticity 0.4032731E-02 Gb(Abramov) 0.3054084E+00 Vb(Abramov) -0.4648671E+00 Hb(Abramov) -0.1594586E+00 Ex_ueg -0.9048199E-01 Ec_ueg -0.1219304E-01 Delta_ex -0.6756779E-01 Delta_ec 0.1287774E-01 Delta_et -0.1748877E+00 Pxc 0.7420791E+01 Qxc -0.5246869E+01 3,-1 40 3 -1 -0.873646 2.058464 -2.219154 Rho 0.1013783E+00 |GRAD(Rho)| 0.2871701E-15 GRAD(Rho)x 0.2566984E-15 GRAD(Rho)y 0.1034058E-15 GRAD(Rho)z -0.7668020E-16 Laplacian 0.4594711E+00 (-1/4)Del**2(Rho)) -0.1148678E+00 Diamond 0.6106354E+00 Metallicity 0.3305698E+01 Ellipticity 0.1490036E-01 Gb(Abramov) 0.1398649E+00 Vb(Abramov) -0.1648620E+00 Hb(Abramov) -0.2499710E-01 Ex_ueg -0.3491228E-01 Ec_ueg -0.5408618E-02 Delta_ex -0.4541802E-01 Delta_ec 0.1366321E-01 Delta_et -0.1712975E+00 Pxc 0.6454935E+01 Qxc -0.3324110E+01 3,-1 41 3 +1 -0.535831 -1.209510 0.762234 Rho 0.1109025E-01 |GRAD(Rho)| 0.2050151E-14 GRAD(Rho)x -0.8546094E-15 GRAD(Rho)y -0.1199739E-14 GRAD(Rho)z -0.1425968E-14 Laplacian 0.4927658E-01 (-1/4)Del**2(Rho)) -0.1231914E-01 Diamond 0.1664067E-02 Metallicity 0.7712736E+00 Ellipticity -0.1292850E+01 Gb(Abramov) 0.9796335E-02 Vb(Abramov) -0.7273525E-02 Hb(Abramov) 0.2522810E-02 Ex_ueg -0.1826587E-02 Ec_ueg -0.4177365E-03 Delta_ex -0.2337724E-02 Delta_ec 0.5775863E-03 Delta_et -0.4297491E-02 Pxc 0.4372582E+01 Qxc -0.4047402E+01 3,+1 42 3 -1 0.015475 0.142342 1.034293 Rho 0.1536014E+00 |GRAD(Rho)| 0.5258273E-15 GRAD(Rho)x -0.3642919E-15 GRAD(Rho)y 0.2758210E-15 GRAD(Rho)z -0.2602085E-15 Laplacian 0.3617084E+00 (-1/4)Del**2(Rho)) -0.9042710E-01 Diamond 0.7773260E+00 Metallicity 0.8392925E+01 Ellipticity 0.2752369E-01 Gb(Abramov) 0.1867760E+00 Vb(Abramov) -0.2831250E+00 Hb(Abramov) -0.9634894E-01 Ex_ueg -0.6075454E-01 Ec_ueg -0.8674454E-02 Delta_ex -0.3929492E-01 Delta_ec 0.9521916E-02 Delta_et -0.1281201E+00 Pxc 0.7003845E+01 Qxc -0.4126788E+01 3,-1 43 3 -1 -0.714412 -1.990094 3.118952 Rho 0.2413929E+00 |GRAD(Rho)| 0.1458090E-11 GRAD(Rho)x 0.1117546E-11 GRAD(Rho)y -0.5299585E-12 GRAD(Rho)z -0.7721800E-12 Laplacian 0.8599621E+00 (-1/4)Del**2(Rho)) -0.2149905E+00 Diamond 0.3085777E+01 Metallicity 0.7499079E+01 Ellipticity 0.4066426E-02 Gb(Abramov) 0.4120322E+00 Vb(Abramov) -0.6090738E+00 Hb(Abramov) -0.1970416E+00 Ex_ueg -0.1110072E+00 Ec_ueg -0.1453545E-01 Delta_ex -0.1041800E+00 Delta_ec 0.1918232E-01 Delta_et -0.2667279E+00 Pxc 0.7636994E+01 Qxc -0.5431043E+01 3,-1 44 3 -1 1.368143 -0.107609 2.093096 Rho 0.8549928E-01 |GRAD(Rho)| 0.9943634E-16 GRAD(Rho)x -0.1612073E-16 GRAD(Rho)y -0.2061170E-16 GRAD(Rho)z -0.9593156E-16 Laplacian 0.3396350E+00 (-1/4)Del**2(Rho)) -0.8490876E-01 Diamond 0.3429209E+00 Metallicity 0.3366703E+01 Ellipticity 0.8248076E-01 Gb(Abramov) 0.1042496E+00 Vb(Abramov) -0.1235904E+00 Hb(Abramov) -0.1934084E-01 Ex_ueg -0.2781858E-01 Ec_ueg -0.4455372E-02 Delta_ex -0.3178480E-01 Delta_ec 0.9545509E-02 Delta_et -0.1145450E+00 Pxc 0.6243830E+01 Qxc -0.3329817E+01 3,-1 45 3 -1 0.125207 -3.223951 2.957621 Rho 0.2356337E+00 |GRAD(Rho)| 0.1637567E-14 GRAD(Rho)x -0.2801307E-15 GRAD(Rho)y 0.1472997E-14 GRAD(Rho)z -0.6583547E-15 Laplacian 0.8868022E+00 (-1/4)Del**2(Rho)) -0.2217006E+00 Diamond 0.3040785E+01 Metallicity 0.6985252E+01 Ellipticity 0.2176563E-01 Gb(Abramov) 0.4059061E+00 Vb(Abramov) -0.5901116E+00 Hb(Abramov) -0.1842055E+00 Ex_ueg -0.1074901E+00 Ec_ueg -0.1413781E-01 Delta_ex -0.1064842E+00 Delta_ec 0.1943337E-01 Delta_et -0.2678700E+00 Pxc 0.7603022E+01 Qxc -0.5479451E+01 3,-1 46 3 -1 -0.319637 -2.545251 1.688571 Rho 0.1536543E+00 |GRAD(Rho)| 0.3545666E-14 GRAD(Rho)x 0.1193774E-14 GRAD(Rho)y 0.3338652E-14 GRAD(Rho)z -0.7264155E-17 Laplacian 0.6459609E+00 (-1/4)Del**2(Rho)) -0.1614902E+00 Diamond 0.1357182E+01 Metallicity 0.4702347E+01 Ellipticity 0.1964709E-01 Gb(Abramov) 0.2342240E+00 Vb(Abramov) -0.3069577E+00 Hb(Abramov) -0.7273376E-01 Ex_ueg -0.6078241E-01 Ec_ueg -0.8677849E-02 Delta_ex -0.6987645E-01 Delta_ec 0.1645933E-01 Delta_et -0.2202310E+00 Pxc 0.7004317E+01 Qxc -0.4245400E+01 3,-1 47 3 -1 0.219536 2.216082 -3.343651 Rho 0.2126295E+00 |GRAD(Rho)| 0.1977451E-15 GRAD(Rho)x 0.7494548E-16 GRAD(Rho)y -0.1417865E-15 GRAD(Rho)z -0.1156844E-15 Laplacian 0.7772618E+00 (-1/4)Del**2(Rho)) -0.1943154E+00 Diamond 0.2390195E+01 Metallicity 0.6715604E+01 Ellipticity 0.2146756E-01 Gb(Abramov) 0.3470346E+00 Vb(Abramov) -0.4997537E+00 Hb(Abramov) -0.1527191E+00 Ex_ueg -0.9373097E-01 Ec_ueg -0.1256763E-01 Delta_ex -0.9109252E-01 Delta_ec 0.1793588E-01 Delta_et -0.2475379E+00 Pxc 0.7458128E+01 Qxc -0.5078786E+01 3,-1 48 3 -1 0.267199 -1.333223 2.060578 Rho 0.6140267E-01 |GRAD(Rho)| 0.5747612E-16 GRAD(Rho)x -0.3171249E-16 GRAD(Rho)y -0.4528408E-16 GRAD(Rho)z -0.1572178E-16 Laplacian 0.2494667E+00 (-1/4)Del**2(Rho)) -0.6236668E-01 Diamond 0.1658292E+00 Metallicity 0.2639850E+01 Ellipticity 0.1379831E-01 Gb(Abramov) 0.6901757E-01 Vb(Abramov) -0.7566846E-01 Hb(Abramov) -0.6650891E-02 Ex_ueg -0.1789101E-01 Ec_ueg -0.3054243E-02 Delta_ex -0.2158758E-01 Delta_ec 0.7340976E-02 Delta_et -0.8156118E-01 Pxc 0.5857755E+01 Qxc -0.2940696E+01 3,-1 49 3 -1 -0.170987 3.426772 -2.440169 Rho 0.2106568E+00 |GRAD(Rho)| 0.4701825E-14 GRAD(Rho)x 0.1323458E-14 GRAD(Rho)y -0.4511148E-14 GRAD(Rho)z 0.7183009E-16 Laplacian 0.7762208E+00 (-1/4)Del**2(Rho)) -0.1940552E+00 Diamond 0.2355639E+01 Metallicity 0.6620953E+01 Ellipticity 0.2460745E-01 Gb(Abramov) 0.3435085E+00 Vb(Abramov) -0.4929618E+00 Hb(Abramov) -0.1494533E+00 Ex_ueg -0.9257331E-01 Ec_ueg -0.1243434E-01 Delta_ex -0.9072277E-01 Delta_ec 0.1790480E-01 Delta_et -0.2467510E+00 Pxc 0.7444973E+01 Qxc -0.5066951E+01 3,-1 50 3 +1 1.119190 2.003894 -1.425341 Rho 0.3288151E-01 |GRAD(Rho)| 0.4145069E-16 GRAD(Rho)x -0.4062207E-16 GRAD(Rho)y -0.4435915E-17 GRAD(Rho)z 0.6951963E-17 Laplacian 0.1332342E+00 (-1/4)Del**2(Rho)) -0.3330854E-01 Diamond 0.2326805E-01 Metallicity 0.1745489E+01 Ellipticity -0.3208094E+01 Gb(Abramov) 0.3189564E-01 Vb(Abramov) -0.3048274E-01 Hb(Abramov) 0.1412897E-02 Ex_ueg -0.7780139E-02 Ec_ueg -0.1493174E-02 Delta_ex -0.8759087E-02 Delta_ec 0.1971249E-02 Delta_et -0.1857829E-01 Pxc 0.5210470E+01 Qxc -0.4443420E+01 3,+1 51 3 +1 0.913266 -1.130262 2.411524 Rho 0.3868253E-01 |GRAD(Rho)| 0.6451637E-16 GRAD(Rho)x -0.3919551E-16 GRAD(Rho)y 0.1069247E-16 GRAD(Rho)z -0.5011732E-16 Laplacian 0.1643725E+00 (-1/4)Del**2(Rho)) -0.4109313E-01 Diamond 0.3641515E-01 Metallicity 0.1854850E+01 Ellipticity -0.3839831E+01 Gb(Abramov) 0.4009902E-01 Vb(Abramov) -0.3910491E-01 Hb(Abramov) 0.9941097E-03 Ex_ueg -0.9662102E-02 Ec_ueg -0.1799571E-02 Delta_ex -0.1133362E-01 Delta_ec 0.2482986E-02 Delta_et -0.2422964E-01 Pxc 0.5369115E+01 Qxc -0.4564512E+01 3,+1 52 3 -1 0.875630 -1.933483 2.976110 Rho 0.1508588E+00 |GRAD(Rho)| 0.1393983E-15 GRAD(Rho)x 0.1390489E-16 GRAD(Rho)y -0.1335737E-15 GRAD(Rho)z 0.3737109E-16 Laplacian 0.5710469E+00 (-1/4)Del**2(Rho)) -0.1427617E+00 Diamond 0.1181806E+01 Metallicity 0.5158924E+01 Ellipticity 0.6253255E-01 Gb(Abramov) 0.2179239E+00 Vb(Abramov) -0.2930862E+00 Hb(Abramov) -0.7516223E-01 Ex_ueg -0.5931245E-01 Ec_ueg -0.8498512E-02 Delta_ex -0.6157548E-01 Delta_ec 0.1476152E-01 Delta_et -0.1973427E+00 Pxc 0.6979158E+01 Qxc -0.4171352E+01 3,-1 53 3 -1 1.921164 -0.766282 3.004020 Rho 0.1338926E+00 |GRAD(Rho)| 0.6420682E-16 GRAD(Rho)x -0.9290257E-17 GRAD(Rho)y -0.6303280E-16 GRAD(Rho)z -0.7941781E-17 Laplacian 0.5109136E+00 (-1/4)Del**2(Rho)) -0.1277284E+00 Diamond 0.9174704E+00 Metallicity 0.4726358E+01 Ellipticity 0.5630381E-01 Gb(Abramov) 0.1857673E+00 Vb(Abramov) -0.2438062E+00 Hb(Abramov) -0.5803889E-01 Ex_ueg -0.5058951E-01 Ec_ueg -0.7420524E-02 Delta_ex -0.5353197E-01 Delta_ec 0.1362139E-01 Delta_et -0.1788643E+00 Pxc 0.6817511E+01 Qxc -0.3929993E+01 3,-1 54 3 -1 2.412235 2.292649 -1.239762 Rho 0.1716389E+00 |GRAD(Rho)| 0.1857104E-15 GRAD(Rho)x 0.1407837E-15 GRAD(Rho)y 0.2756584E-16 GRAD(Rho)z -0.1179341E-15 Laplacian 0.6433894E+00 (-1/4)Del**2(Rho)) -0.1608474E+00 Diamond 0.1540390E+01 Metallicity 0.5677609E+01 Ellipticity 0.5238832E-01 Gb(Abramov) 0.2594363E+00 Vb(Abramov) -0.3580252E+00 Hb(Abramov) -0.9858893E-01 Ex_ueg -0.7044865E-01 Ec_ueg -0.9842817E-02 Delta_ex -0.7150460E-01 Delta_ec 0.1588748E-01 Delta_et -0.2154580E+00 Pxc 0.7157366E+01 Qxc -0.4500688E+01 3,-1 55 3 -1 3.192137 -0.069230 2.690084 Rho 0.2383315E+00 |GRAD(Rho)| 0.3582980E-15 GRAD(Rho)x 0.3408732E-15 GRAD(Rho)y -0.5133697E-16 GRAD(Rho)z 0.9771118E-16 Laplacian 0.8741209E+00 (-1/4)Del**2(Rho)) -0.2185302E+00 Diamond 0.3067661E+01 Metallicity 0.7222333E+01 Ellipticity 0.2862062E-01 Gb(Abramov) 0.4087365E+00 Vb(Abramov) -0.5989428E+00 Hb(Abramov) -0.1902063E+00 Ex_ueg -0.1091341E+00 Ec_ueg -0.1432385E-01 Delta_ex -0.1054301E+00 Delta_ec 0.1936912E-01 Delta_et -0.2683143E+00 Pxc 0.7619045E+01 Qxc -0.5443207E+01 3,-1 56 3 -1 2.294172 0.882762 1.960559 Rho 0.1429587E+00 |GRAD(Rho)| 0.3620552E-13 GRAD(Rho)x 0.2764800E-13 GRAD(Rho)y 0.2328603E-13 GRAD(Rho)z 0.2046472E-14 Laplacian 0.5890389E+00 (-1/4)Del**2(Rho)) -0.1472597E+00 Diamond 0.1133255E+01 Metallicity 0.4572500E+01 Ellipticity 0.8650902E-02 Gb(Abramov) 0.2103973E+00 Vb(Abramov) -0.2735349E+00 Hb(Abramov) -0.6313761E-01 Ex_ueg -0.5520766E-01 Ec_ueg -0.7994306E-02 Delta_ex -0.6258594E-01 Delta_ec 0.1524780E-01 Delta_et -0.2018527E+00 Pxc 0.6905872E+01 Qxc -0.4104587E+01 3,-1 57 3 -1 2.122413 0.686153 3.469079 Rho 0.2421681E+00 |GRAD(Rho)| 0.1291759E-13 GRAD(Rho)x -0.2074865E-14 GRAD(Rho)y 0.7887679E-14 GRAD(Rho)z 0.1001716E-13 Laplacian 0.8622199E+00 (-1/4)Del**2(Rho)) -0.2155550E+00 Diamond 0.3099709E+01 Metallicity 0.7519518E+01 Ellipticity 0.1895538E-01 Gb(Abramov) 0.4138483E+00 Vb(Abramov) -0.6121415E+00 Hb(Abramov) -0.1982933E+00 Ex_ueg -0.1114827E+00 Ec_ueg -0.1458912E-01 Delta_ex -0.1045087E+00 Delta_ec 0.1915686E-01 Delta_et -0.2661512E+00 Pxc 0.7641500E+01 Qxc -0.5455420E+01 3,-1 58 3 -1 3.634650 2.273400 -0.367430 Rho 0.2343881E+00 |GRAD(Rho)| 0.5623344E-08 GRAD(Rho)x 0.4676665E-08 GRAD(Rho)y 0.3009755E-08 GRAD(Rho)z 0.8319764E-09 Laplacian 0.8746076E+00 (-1/4)Del**2(Rho)) -0.2186519E+00 Diamond 0.2987863E+01 Metallicity 0.7020358E+01 Ellipticity 0.1780308E-01 Gb(Abramov) 0.4016037E+00 Vb(Abramov) -0.5845555E+00 Hb(Abramov) -0.1829518E+00 Ex_ueg -0.1067331E+00 Ec_ueg -0.1405204E-01 Delta_ex -0.1049184E+00 Delta_ec 0.1927428E-01 Delta_et -0.2659686E+00 Pxc 0.7595559E+01 Qxc -0.5443442E+01 3,-1 59 3 -1 -3.357486 0.431391 -3.046305 Rho 0.2357356E+00 |GRAD(Rho)| 0.2412812E-12 GRAD(Rho)x 0.9958646E-13 GRAD(Rho)y -0.3265055E-13 GRAD(Rho)z 0.2173318E-12 Laplacian 0.8645526E+00 (-1/4)Del**2(Rho)) -0.2161381E+00 Diamond 0.2986399E+01 Metallicity 0.7170187E+01 Ellipticity 0.1412335E-01 Gb(Abramov) 0.4023839E+00 Vb(Abramov) -0.5886297E+00 Hb(Abramov) -0.1862458E+00 Ex_ueg -0.1075521E+00 Ec_ueg -0.1414483E-01 Delta_ex -0.1039353E+00 Delta_ec 0.1914157E-01 Delta_et -0.2647186E+00 Pxc 0.7603631E+01 Qxc -0.5429820E+01 3,-1 60 3 +1 -2.197784 -0.538641 -1.302574 Rho 0.2944237E-01 |GRAD(Rho)| 0.2356524E-13 GRAD(Rho)x 0.6676480E-14 GRAD(Rho)y -0.2251296E-13 GRAD(Rho)z 0.1977897E-14 Laplacian 0.1121292E+00 (-1/4)Del**2(Rho)) -0.2803231E-01 Diamond 0.1460444E-01 Metallicity 0.1725237E+01 Ellipticity -0.2220082E+01 Gb(Abramov) 0.2674860E-01 Vb(Abramov) -0.2546490E-01 Hb(Abramov) 0.1283705E-02 Ex_ueg -0.6714526E-02 Ec_ueg -0.1314880E-02 Delta_ex -0.6957965E-02 Delta_ec 0.1315466E-02 Delta_et -0.1214104E-01 Pxc 0.5106570E+01 Qxc -0.5289352E+01 3,+1 61 3 -1 -1.515806 -1.437155 -0.484071 Rho 0.9237646E-01 |GRAD(Rho)| 0.2330029E-15 GRAD(Rho)x 0.9437853E-17 GRAD(Rho)y -0.2124494E-15 GRAD(Rho)z -0.9521836E-16 Laplacian 0.3643690E+00 (-1/4)Del**2(Rho)) -0.9109224E-01 Diamond 0.4048685E+00 Metallicity 0.3570047E+01 Ellipticity 0.7461052E-01 Gb(Abramov) 0.1149288E+00 Vb(Abramov) -0.1387653E+00 Hb(Abramov) -0.2383652E-01 Ex_ueg -0.3084136E-01 Ec_ueg -0.4865607E-02 Delta_ex -0.3473070E-01 Delta_ec 0.1010215E-01 Delta_et -0.1232314E+00 Pxc 0.6338645E+01 Qxc -0.3437951E+01 3,-1 62 3 -1 -1.009161 -2.604724 0.071985 Rho 0.1377611E+00 |GRAD(Rho)| 0.2487873E-15 GRAD(Rho)x 0.4744740E-16 GRAD(Rho)y -0.5365784E-16 GRAD(Rho)z -0.2382534E-15 Laplacian 0.5931939E+00 (-1/4)Del**2(Rho)) -0.1482985E+00 Diamond 0.1098964E+01 Metallicity 0.4268685E+01 Ellipticity 0.1149563E-01 Gb(Abramov) 0.2043722E+00 Vb(Abramov) -0.2604460E+00 Hb(Abramov) -0.5607376E-01 Ex_ueg -0.5254772E-01 Ec_ueg -0.7664712E-02 Delta_ex -0.6254457E-01 Delta_ec 0.1564104E-01 Delta_et -0.2061917E+00 Pxc 0.6855798E+01 Qxc -0.3998748E+01 3,-1 63 3 -1 -0.771935 -2.816643 -1.394694 Rho 0.2417646E+00 |GRAD(Rho)| 0.4165719E-15 GRAD(Rho)x 0.2870967E-15 GRAD(Rho)y -0.1765623E-15 GRAD(Rho)z -0.2448129E-15 Laplacian 0.8664318E+00 (-1/4)Del**2(Rho)) -0.2166080E+00 Diamond 0.3107452E+01 Metallicity 0.7462197E+01 Ellipticity 0.2457507E-01 Gb(Abramov) 0.4138005E+00 Vb(Abramov) -0.6109931E+00 Hb(Abramov) -0.1971926E+00 Ex_ueg -0.1112352E+00 Ec_ueg -0.1456118E-01 Delta_ex -0.1049674E+00 Delta_ec 0.1924909E-01 Delta_et -0.2673688E+00 Pxc 0.7639157E+01 Qxc -0.5453110E+01 3,-1 64 3 -1 0.033592 0.880849 -0.071335 Rho 0.1661883E+00 |GRAD(Rho)| 0.2815234E-14 GRAD(Rho)x -0.1809317E-14 GRAD(Rho)y -0.7580742E-15 GRAD(Rho)z 0.2019218E-14 Laplacian 0.4018498E+00 (-1/4)Del**2(Rho)) -0.1004624E+00 Diamond 0.9454368E+00 Metallicity 0.8614234E+01 Ellipticity 0.2402043E-01 Gb(Abramov) 0.2112095E+00 Vb(Abramov) -0.3219565E+00 Hb(Abramov) -0.1107470E+00 Ex_ueg -0.6748162E-01 Ec_ueg -0.9487725E-02 Delta_ex -0.4447564E-01 Delta_ec 0.1031451E-01 Delta_et -0.1401605E+00 Pxc 0.7112519E+01 Qxc -0.4311949E+01 3,-1 65 3 -1 0.324123 1.787476 -1.538393 Rho 0.6759899E-01 |GRAD(Rho)| 0.1385180E-12 GRAD(Rho)x 0.6831577E-13 GRAD(Rho)y 0.8437410E-13 GRAD(Rho)z -0.8603029E-13 Laplacian 0.2924439E+00 (-1/4)Del**2(Rho)) -0.7311098E-01 Diamond 0.2282996E+00 Metallicity 0.2643246E+01 Ellipticity 0.1150438E+00 Gb(Abramov) 0.8094903E-01 Vb(Abramov) -0.8878709E-01 Hb(Abramov) -0.7838059E-02 Ex_ueg -0.2033786E-01 Ec_ueg -0.3408593E-02 Delta_ex -0.2613416E-01 Delta_ec 0.8946714E-02 Delta_et -0.1020141E+00 Pxc 0.5966644E+01 Qxc -0.2921090E+01 3,-1 66 3 -1 1.126242 2.622133 -2.128102 Rho 0.1041320E+00 |GRAD(Rho)| 0.1469983E-14 GRAD(Rho)x -0.1268395E-14 GRAD(Rho)y -0.1449799E-15 GRAD(Rho)z -0.7287024E-15 Laplacian 0.4341493E+00 (-1/4)Del**2(Rho)) -0.1085373E+00 Diamond 0.5907417E+00 Metallicity 0.3658315E+01 Ellipticity 0.4136073E-01 Gb(Abramov) 0.1385355E+00 Vb(Abramov) -0.1685337E+00 Hb(Abramov) -0.2999819E-01 Ex_ueg -0.3618240E-01 Ec_ueg -0.5576027E-02 Delta_ex -0.4309595E-01 Delta_ec 0.1268545E-01 Delta_et -0.1597343E+00 Pxc 0.6488921E+01 Qxc -0.3397274E+01 3,-1 67 3 -1 1.671948 1.438543 -0.597775 Rho 0.5174181E-01 |GRAD(Rho)| 0.3456653E-13 GRAD(Rho)x -0.2855410E-13 GRAD(Rho)y 0.1758728E-13 GRAD(Rho)z 0.8378323E-14 Laplacian 0.2048910E+00 (-1/4)Del**2(Rho)) -0.5122274E-01 Diamond 0.1073404E+00 Metallicity 0.2416349E+01 Ellipticity 0.4007027E-01 Gb(Abramov) 0.5477717E-01 Vb(Abramov) -0.5833160E-01 Hb(Abramov) -0.3554426E-02 Ex_ueg -0.1423991E-01 Ec_ueg -0.2511379E-02 Delta_ex -0.1695062E-01 Delta_ec 0.5995010E-02 Delta_et -0.6374831E-01 Pxc 0.5670156E+01 Qxc -0.2827454E+01 3,-1 68 3 -1 2.562884 1.630783 0.470854 Rho 0.1420349E+00 |GRAD(Rho)| 0.8108317E-16 GRAD(Rho)x 0.6739672E-16 GRAD(Rho)y 0.2948691E-16 GRAD(Rho)z 0.3409816E-16 Laplacian 0.5817366E+00 (-1/4)Del**2(Rho)) -0.1454341E+00 Diamond 0.1110114E+01 Metallicity 0.4580140E+01 Ellipticity 0.2213172E-02 Gb(Abramov) 0.2079742E+00 Vb(Abramov) -0.2705143E+00 Hb(Abramov) -0.6254006E-01 Ex_ueg -0.5473250E-01 Ec_ueg -0.7935600E-02 Delta_ex -0.6170809E-01 Delta_ec 0.1507477E-01 Delta_et -0.1993520E+00 Pxc 0.6897083E+01 Qxc -0.4093468E+01 3,-1 69 3 -1 3.154531 0.942335 -0.857495 Rho 0.2387513E+00 |GRAD(Rho)| 0.2182525E-13 GRAD(Rho)x 0.1405126E-13 GRAD(Rho)y 0.1585841E-13 GRAD(Rho)z 0.5235883E-14 Laplacian 0.8526634E+00 (-1/4)Del**2(Rho)) -0.2131659E+00 Diamond 0.3018711E+01 Metallicity 0.7425832E+01 Ellipticity 0.4650062E-02 Gb(Abramov) 0.4059329E+00 Vb(Abramov) -0.5986999E+00 Hb(Abramov) -0.1927670E+00 Ex_ueg -0.1093904E+00 Ec_ueg -0.1435284E-01 Delta_ex -0.1029965E+00 Delta_ec 0.1907532E-01 Delta_et -0.2651004E+00 Pxc 0.7621521E+01 Qxc -0.5399467E+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 52 48 43 46 45 53 47 65 66 49 40 59 69 67 68 54 58 34 63 61 36 62 32 33 30 31 44 56 57 55 42 37 64 39 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 1.923485 2.281240 1.741904 1.898600 1.749904 1.970816 1.791262 2.228144 2.057464 1.794780 2.049721 1.749900 1.746095 2.355141 1.934409 1.872747 1.752028 1.980336 1.741525 2.113420 1.745814 1.938721 1.903089 2.558882 1.751835 1.848680 2.147393 1.931080 1.740688 1.746698 1.780487 1.761286 1.747871 1.648942 1.924009 2.282588 1.741973 1.898880 1.749916 1.971685 1.791303 2.229960 2.057988 1.794809 2.049848 1.749938 1.746163 2.357121 1.934740 1.873063 1.752042 1.981278 1.741558 2.115405 1.745835 1.939211 1.903523 2.560166 1.751879 1.848852 2.148857 1.931572 1.740737 1.746711 1.780550 1.761550 1.747913 1.648957 25 27 23 25 23 25 23 26 27 25 24 22 23 27 25 25 24 27 24 25 24 25 26 29 26 25 25 25 24 22 24 24 24 24 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 Ta O O W O W W O W O O O O O As O O O O O O O O O O O O 2.4188 -1.0003 2.0911 -0.9392 -0.8243 2.3885 -0.8171 2.3739 2.3691 -1.0088 2.3768 -0.7855 -1.0624 -1.0239 -1.0412 -0.8802 2.0205 -0.7913 -0.8352 -1.0258 -1.0133 -0.9437 -1.0250 -0.8014 -0.7935 -1.0044 -0.8209 -0.8052 -0.7958 2.0993 1.9393 2.1293 1.9427 1.9610 2.1102 1.9647 2.1177 2.1035 1.9364 2.1157 1.9661 1.9211 1.9262 1.9283 1.9611 0.9275 1.9636 1.9622 1.9305 1.9374 1.9425 1.9290 1.9657 1.9659 1.9247 1.9595 1.9616 1.9637 6.1014 5.0267 6.1144 4.9690 4.8292 6.1159 4.8174 6.1211 6.1258 5.0385 6.1186 4.7836 5.1080 5.0662 5.0809 4.8864 1.5105 4.7926 4.8391 5.0634 5.0433 4.9742 5.0661 4.8000 4.7916 5.0500 4.8276 4.8094 4.7972 3.3533 0.0343 2.6351 0.0275 0.0341 3.3585 0.0350 3.3605 3.3748 0.0340 3.3622 0.0358 0.0333 0.0316 0.0320 0.0328 10.5416 0.0350 0.0339 0.0319 0.0325 0.0270 0.0298 0.0357 0.0359 0.0296 0.0338 0.0342 0.0348 14.0273 0.0000 14.0301 0.0000 0.0000 14.0269 0.0000 14.0268 14.0269 0.0000 14.0267 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 Ta O O W O W W O W O O O O O As O O O O O O O O O O O O 2.443572 -0.958317 2.262970 -1.013840 -0.870923 2.423557 -0.858600 2.450852 2.408955 -0.971002 2.434382 -0.828153 -1.079379 -1.070995 -1.082349 -1.014988 2.286787 -0.835912 -0.876892 -0.997192 -0.991342 -1.020178 -1.019332 -0.843185 -0.831620 -0.980801 -0.868736 -0.851339 -0.846001 1.931251 -0.775927 1.832391 -0.922088 -0.762554 1.931873 -0.746275 1.940672 1.913202 -0.778006 1.929480 -0.722500 -0.778782 -0.817786 -0.806046 -0.887940 1.759151 -0.720334 -0.769982 -0.776096 -0.813724 -0.941494 -0.787204 -0.737837 -0.722422 -0.730126 -0.765475 -0.746894 -0.728527 2.081058 -0.841399 1.965772 -0.945452 -0.765165 2.044191 -0.751717 2.074722 2.006285 -0.831463 2.054515 -0.725450 -0.859653 -0.894744 -0.908558 -0.865277 1.825587 -0.727636 -0.774489 -0.873496 -0.861102 -0.954526 -0.870545 -0.761948 -0.727336 -0.849240 -0.770644 -0.751550 -0.740740 0.18730007 -8.98389676 7.90019545 11.96488907 6.35567194 -27.01722078 -43.71010329 10.31323911 63.30773359 -16.66891105 -203.7879 235.7762 -40.4268 -224.8023 -21.3995 -254.6403 Jun19-2024 11:42:25 Nodes: 1 Procs: 1 Jun19-2024 11:42:27 Nodes: 1 Procs: 1 0 Jun19-2024 11:42:30 Nodes: 1 Procs: 1 Jun19-2024 11:42:32 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:42:35 Nodes: 1 Procs: 1 Jun19-2024 11:42:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:42:38 Nodes: 1 Procs: 1 Jun19-2024 11:42:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:42:45 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -9.22554533 -9.33989219 -9.34555025 -9.34976540 -9.35120922 -9.35285392 -9.35376965 -9.35488069 -9.35584936 -9.35644857 -9.35679101 -9.35690322 -9.35699177 -9.35706405 -9.35711804 -9.35717774 -9.35711217 -9.35711746 -9.35715008 -9.35715923 -9.35711426 -9.35714818 -9.35722211 -9.35727640 -9.35728127 -9.35728724 -9.35733444 -9.35738140 -9.35746905 -9.35751912 -9.35751023 -9.35741925 -9.35743899 -9.35742523 -9.35740061 -9.35737891 -9.35738413 -9.35742509 -9.35746120 -9.35743532 -9.35744619 -9.35742356 -9.35754464 -9.35750372 -9.35761269 -9.35770968 -9.35774118 -9.35779221 -9.35772967 -9.35775553 -9.35781718 -9.35780979 -9.35774763 -9.35776529 -9.35780931 -9.35783929 -9.35782788 -9.35782999 -9.35785878 GEOMETRY CONVERGED