ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 2.09 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 Jun19-2024 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.47 0.07 2.71 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 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:40 Nodes: 1 Procs: 1 Jun19-2024 17:32:43 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.65 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 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:40 Nodes: 1 Procs: 1 Jun19-2024 17:32:43 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:48 Nodes: 1 Procs: 1 Jun19-2024 17:32:50 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:32:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.08 3.48 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 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:40 Nodes: 1 Procs: 1 Jun19-2024 17:32:43 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:48 Nodes: 1 Procs: 1 Jun19-2024 17:32:50 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:55 Nodes: 1 Procs: 1 Jun19-2024 17:32:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:33:04 Hydrogen (TZP) c5-17 c5-17 c5-17 c5-17 c5-17 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 2.66 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 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:40 Nodes: 1 Procs: 1 Jun19-2024 17:32:43 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:48 Nodes: 1 Procs: 1 Jun19-2024 17:32:50 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:55 Nodes: 1 Procs: 1 Jun19-2024 17:32:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:33:04 Nodes: 1 Procs: 1 Jun19-2024 17:33:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 17:33:11 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1286.541799999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019.304 Jun19-2024 17:33:06 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 17:32:50 1 1 Tantalum TZP 4d t21.W ADF 2019.304 Jun19-2024 17:32:58 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 17:32:43 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 17:32:36 1 1 Hydrogen TZP 1 1 -7.61446915 0.41934029 0.00100000 F 0.14651954 0.00066667 F 0.41934029 0.14651954 0.18330625 0.01000000 F 0.05427143 0.00666667 F Cartesian 1286.541799999999 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|GRAD(Rho)| 0.4326437E-15 GRAD(Rho)x -0.3076424E-16 GRAD(Rho)y -0.4306722E-15 GRAD(Rho)z 0.2748791E-16 Laplacian 0.5980989E+00 (-1/4)Del**2(Rho)) -0.1495247E+00 Diamond 0.1091998E+01 Metallicity 0.4136689E+01 Ellipticity 0.1192034E-01 Gb(Abramov) 0.2027727E+00 Vb(Abramov) -0.2560207E+00 Hb(Abramov) -0.5324797E-01 Ex_ueg -0.5158244E-01 Ec_ueg -0.7544512E-02 Delta_ex -0.6287618E-01 Delta_ec 0.1586988E-01 Delta_et -0.2088402E+00 Pxc 0.6837082E+01 Qxc -0.3961983E+01 3,-1 29 3 -1 -2.051389 -1.121880 0.954150 Rho 0.2140971E-01 |GRAD(Rho)| 0.6453503E-14 GRAD(Rho)x 0.2571407E-14 GRAD(Rho)y 0.3486692E-14 GRAD(Rho)z 0.4783153E-14 Laplacian 0.7852982E-01 (-1/4)Del**2(Rho)) -0.1963245E-01 Diamond 0.1314286E-01 Metallicity 0.1448538E+01 Ellipticity 0.1664144E-01 Gb(Abramov) 0.1782803E-01 Vb(Abramov) -0.1602360E-01 Hb(Abramov) 0.1804425E-02 Ex_ueg -0.4390690E-02 Ec_ueg -0.9097055E-03 Delta_ex -0.5334002E-02 Delta_ec 0.2487717E-02 Delta_et -0.2074888E-01 Pxc 0.4826496E+01 Qxc -0.2144135E+01 3,-1 30 3 -1 -3.385162 -1.898517 0.565985 Rho 0.2014540E+00 |GRAD(Rho)| 0.3514852E-15 GRAD(Rho)x -0.3336090E-15 GRAD(Rho)y 0.2244298E-16 GRAD(Rho)z 0.1083660E-15 Laplacian 0.7390670E+00 (-1/4)Del**2(Rho)) -0.1847668E+00 Diamond 0.2130515E+01 Metallicity 0.6454892E+01 Ellipticity 0.1016384E-01 Gb(Abramov) 0.3219528E+00 Vb(Abramov) -0.4591387E+00 Hb(Abramov) -0.1371860E+00 Ex_ueg -0.8722067E-01 Ec_ueg -0.1181537E-01 Delta_ex -0.8543003E-01 Delta_ec 0.1731863E-01 Delta_et -0.2380877E+00 Pxc 0.7381965E+01 Qxc -0.4932840E+01 3,-1 31 3 -1 -3.360904 -1.669959 -0.951775 Rho 0.2021017E+00 |GRAD(Rho)| 0.3315993E-15 GRAD(Rho)x 0.5307170E-16 GRAD(Rho)y 0.1729845E-15 GRAD(Rho)z 0.2778810E-15 Laplacian 0.7518543E+00 (-1/4)Del**2(Rho)) -0.1879636E+00 Diamond 0.2174274E+01 Metallicity 0.6379149E+01 Ellipticity 0.1427431E-01 Gb(Abramov) 0.3251503E+00 Vb(Abramov) -0.4623371E+00 Hb(Abramov) -0.1371868E+00 Ex_ueg -0.8759481E-01 Ec_ueg -0.1185879E-01 Delta_ex -0.8696951E-01 Delta_ec 0.1758505E-01 Delta_et -0.2417506E+00 Pxc 0.7386490E+01 Qxc -0.4945650E+01 3,-1 32 3 +1 -1.485488 0.474475 0.679976 Rho 0.6980590E-02 |GRAD(Rho)| 0.2551396E-14 GRAD(Rho)x 0.9401770E-15 GRAD(Rho)y -0.1443295E-14 GRAD(Rho)z 0.1882176E-14 Laplacian 0.2470238E-01 (-1/4)Del**2(Rho)) -0.6175596E-02 Diamond 0.5678458E-03 Metallicity 0.7112592E+00 Ellipticity -0.1670793E+01 Gb(Abramov) 0.4849139E-02 Vb(Abramov) -0.3522682E-02 Hb(Abramov) 0.1326457E-02 Ex_ueg -0.9853138E-03 Ec_ueg -0.2331167E-03 Delta_ex -0.1112753E-02 Delta_ec 0.4221630E-03 Delta_et -0.2669819E-02 Pxc 0.4226697E+01 Qxc -0.2635837E+01 3,+1 33 3 -1 -1.958165 -1.938226 -0.321056 Rho 0.1310731E+00 |GRAD(Rho)| 0.1188887E-15 GRAD(Rho)x 0.7231628E-16 GRAD(Rho)y 0.8135582E-16 GRAD(Rho)z -0.4781332E-16 Laplacian 0.5730514E+00 (-1/4)Del**2(Rho)) -0.1432629E+00 Diamond 0.1005069E+01 Metallicity 0.4067015E+01 Ellipticity 0.2092971E-01 Gb(Abramov) 0.1926173E+00 Vb(Abramov) -0.2419717E+00 Hb(Abramov) -0.4935440E-01 Ex_ueg -0.4917413E-01 Ec_ueg -0.7243169E-02 Delta_ex -0.5975976E-01 Delta_ec 0.1539800E-01 Delta_et -0.2015672E+00 Pxc 0.6789035E+01 Qxc -0.3881007E+01 3,-1 34 3 -1 -1.768325 2.694385 -0.626030 Rho 0.1354323E+00 |GRAD(Rho)| 0.3013131E-15 GRAD(Rho)x 0.2621059E-15 GRAD(Rho)y 0.2480112E-16 GRAD(Rho)z -0.1465435E-15 Laplacian 0.5655283E+00 (-1/4)Del**2(Rho)) -0.1413821E+00 Diamond 0.1023289E+01 Metallicity 0.4352071E+01 Ellipticity 0.3183658E-01 Gb(Abramov) 0.1968055E+00 Vb(Abramov) -0.2522290E+00 Hb(Abramov) -0.5542346E-01 Ex_ueg -0.5136668E-01 Ec_ueg -0.7517599E-02 Delta_ex -0.5934597E-01 Delta_ec 0.1490791E-01 Delta_et -0.1958705E+00 Pxc 0.6832857E+01 Qxc -0.3980837E+01 3,-1 35 3 +1 -0.585910 -1.355945 0.573162 Rho 0.9910391E-02 |GRAD(Rho)| 0.1195315E-12 GRAD(Rho)x -0.1162761E-13 GRAD(Rho)y 0.6409508E-13 GRAD(Rho)z 0.1002218E-12 Laplacian 0.3679910E-01 (-1/4)Del**2(Rho)) -0.9199775E-02 Diamond 0.1199199E-02 Metallicity 0.8562369E+00 Ellipticity -0.1583033E+01 Gb(Abramov) 0.7446048E-02 Vb(Abramov) -0.5692321E-02 Hb(Abramov) 0.1753727E-02 Ex_ueg -0.1572194E-02 Ec_ueg -0.3639856E-03 Delta_ex -0.1744540E-02 Delta_ec 0.5206107E-03 Delta_et -0.3687699E-02 Pxc 0.4319385E+01 Qxc -0.3350949E+01 3,+1 36 3 -1 -0.611548 -0.458790 1.829542 Rho 0.2035332E+00 |GRAD(Rho)| 0.4245377E-12 GRAD(Rho)x 0.3666650E-12 GRAD(Rho)y 0.1859624E-12 GRAD(Rho)z -0.1058632E-12 Laplacian 0.5534202E+00 (-1/4)Del**2(Rho)) -0.1383550E+00 Diamond 0.1582066E+01 Metallicity 0.8769004E+01 Ellipticity 0.1246442E-01 Gb(Abramov) 0.2944427E+00 Vb(Abramov) -0.4505303E+00 Hb(Abramov) -0.1560876E+00 Ex_ueg -0.8842303E-01 Ec_ueg -0.1195481E-01 Delta_ex -0.6391943E-01 Delta_ec 0.1254001E-01 Delta_et -0.1711502E+00 Pxc 0.7396442E+01 Qxc -0.5097237E+01 3,-1 37 3 -1 0.607099 -0.037219 2.306909 Rho 0.1521066E+00 |GRAD(Rho)| 0.2839401E-15 GRAD(Rho)x 0.1994932E-15 GRAD(Rho)y 0.1821460E-16 GRAD(Rho)z 0.2012279E-15 Laplacian 0.3296145E+00 (-1/4)Del**2(Rho)) -0.8240363E-01 Diamond 0.7110797E+00 Metallicity 0.9061228E+01 Ellipticity 0.6771064E-01 Gb(Abramov) 0.1793821E+00 Vb(Abramov) -0.2763606E+00 Hb(Abramov) -0.9697847E-01 Ex_ueg -0.5996750E-01 Ec_ueg -0.8578505E-02 Delta_ex -0.3583042E-01 Delta_ec 0.8889815E-02 Delta_et -0.1198769E+00 Pxc 0.6990437E+01 Qxc -0.4030503E+01 3,-1 38 3 -1 -0.140545 2.630829 -0.955719 Rho 0.1283624E+00 |GRAD(Rho)| 0.8922015E-13 GRAD(Rho)x 0.8488173E-13 GRAD(Rho)y -0.2748297E-13 GRAD(Rho)z -0.1158792E-15 Laplacian 0.5320237E+00 (-1/4)Del**2(Rho)) -0.1330059E+00 Diamond 0.9167311E+00 Metallicity 0.4230695E+01 Ellipticity 0.2445904E-01 Gb(Abramov) 0.1824552E+00 Vb(Abramov) -0.2319045E+00 Hb(Abramov) -0.4944927E-01 Ex_ueg -0.4782283E-01 Ec_ueg -0.7073143E-02 Delta_ex -0.5528689E-01 Delta_ec 0.1451428E-01 Delta_et -0.1895979E+00 Pxc 0.6761186E+01 Qxc -0.3809139E+01 3,-1 39 3 -1 0.386231 1.808892 0.052212 Rho 0.7634292E-01 |GRAD(Rho)| 0.9901381E-14 GRAD(Rho)x -0.9432344E-14 GRAD(Rho)y 0.2992117E-14 GRAD(Rho)z 0.3398228E-15 Laplacian 0.3342965E+00 (-1/4)Del**2(Rho)) -0.8357413E-01 Diamond 0.3035122E+00 Metallicity 0.2832018E+01 Ellipticity 0.1043579E+00 Gb(Abramov) 0.9516332E-01 Vb(Abramov) -0.1067525E+00 Hb(Abramov) -0.1158919E-01 Ex_ueg -0.2391902E-01 Ec_ueg -0.3915902E-02 Delta_ex -0.3071551E-01 Delta_ec 0.1002604E-01 Delta_et -0.1176699E+00 Pxc 0.6108176E+01 Qxc -0.3063574E+01 3,-1 40 3 -1 0.022544 0.645500 1.277911 Rho 0.1770574E+00 |GRAD(Rho)| 0.1570414E-14 GRAD(Rho)x 0.4900594E-16 GRAD(Rho)y -0.1415534E-14 GRAD(Rho)z 0.6782769E-15 Laplacian 0.4563957E+00 (-1/4)Del**2(Rho)) -0.1140989E+00 Diamond 0.1135392E+01 Metallicity 0.8429367E+01 Ellipticity 0.1549542E-01 Gb(Abramov) 0.2363629E+00 Vb(Abramov) -0.3586269E+00 Hb(Abramov) -0.1222640E+00 Ex_ueg -0.7342947E-01 Ec_ueg -0.1019753E-01 Delta_ex -0.5112790E-01 Delta_ec 0.1119569E-01 Delta_et -0.1524143E+00 Pxc 0.7200712E+01 Qxc -0.4566747E+01 3,-1 41 3 +1 1.260814 0.566556 0.540897 Rho 0.1253404E-01 |GRAD(Rho)| 0.7163843E-14 GRAD(Rho)x -0.6152286E-14 GRAD(Rho)y -0.2996135E-14 GRAD(Rho)z 0.2119715E-14 Laplacian 0.5088874E-01 (-1/4)Del**2(Rho)) -0.1272219E-01 Diamond 0.1990679E-02 Metallicity 0.9158191E+00 Ellipticity -0.1396952E+01 Gb(Abramov) 0.1042333E-01 Vb(Abramov) -0.8124468E-02 Hb(Abramov) 0.2298858E-02 Ex_ueg -0.2150336E-02 Ec_ueg -0.4842778E-03 Delta_ex -0.2482916E-02 Delta_ec 0.5758468E-03 Delta_et -0.4427555E-02 Pxc 0.4440295E+01 Qxc -0.4311765E+01 3,+1 42 3 -1 0.878404 -1.862354 -0.163152 Rho 0.6199145E-01 |GRAD(Rho)| 0.4027281E-14 GRAD(Rho)x 0.3407107E-14 GRAD(Rho)y 0.2140883E-14 GRAD(Rho)z 0.1650427E-15 Laplacian 0.2778261E+00 (-1/4)Del**2(Rho)) -0.6945653E-01 Diamond 0.1976964E+00 Metallicity 0.2408388E+01 Ellipticity 0.1118585E+00 Gb(Abramov) 0.7418406E-01 Vb(Abramov) -0.7891159E-01 Hb(Abramov) -0.4727530E-02 Ex_ueg -0.1812011E-01 Ec_ueg -0.3087717E-02 Delta_ex -0.2444362E-01 Delta_ec 0.8787502E-02 Delta_et -0.9817101E-01 Pxc 0.5868448E+01 Qxc -0.2781635E+01 3,-1 43 3 -1 1.750651 -2.324486 -0.947552 Rho 0.8057299E-01 |GRAD(Rho)| 0.4488154E-16 GRAD(Rho)x -0.4453360E-16 GRAD(Rho)y 0.5495550E-17 GRAD(Rho)z -0.9538120E-18 Laplacian 0.3466662E+00 (-1/4)Del**2(Rho)) -0.8666655E-01 Diamond 0.3460166E+00 Metallicity 0.2987795E+01 Ellipticity 0.3812361E-01 Gb(Abramov) 0.1009347E+00 Vb(Abramov) -0.1152028E+00 Hb(Abramov) -0.1426813E-01 Ex_ueg -0.2570224E-01 Ec_ueg -0.4164133E-02 Delta_ex -0.3246800E-01 Delta_ec 0.1069115E-01 Delta_et -0.1273566E+00 Pxc 0.6172291E+01 Qxc -0.3036904E+01 3,-1 44 3 +1 1.584217 -1.771791 -0.362172 Rho 0.3251063E-01 |GRAD(Rho)| 0.1439553E-14 GRAD(Rho)x 0.8997167E-15 GRAD(Rho)y 0.9634036E-15 GRAD(Rho)z 0.5785119E-15 Laplacian 0.1384707E+00 (-1/4)Del**2(Rho)) -0.3461767E-01 Diamond 0.1835398E-01 Metallicity 0.1648027E+01 Ellipticity -0.1695048E+01 Gb(Abramov) 0.3258692E-01 Vb(Abramov) -0.3055617E-01 Hb(Abramov) 0.2030749E-02 Ex_ueg -0.7663354E-02 Ec_ueg -0.1473821E-02 Delta_ex -0.8657679E-02 Delta_ec 0.1303928E-02 Delta_et -0.1227335E-01 Pxc 0.5199651E+01 Qxc -0.6639689E+01 3,+1 45 3 -1 1.703159 1.661668 -0.452818 Rho 0.7307674E-01 |GRAD(Rho)| 0.1789800E-15 GRAD(Rho)x -0.1225962E-15 GRAD(Rho)y 0.4696289E-16 GRAD(Rho)z -0.1216492E-15 Laplacian 0.3303849E+00 (-1/4)Del**2(Rho)) -0.8259622E-01 Diamond 0.2989348E+00 Metallicity 0.2664148E+01 Ellipticity 0.1820796E-01 Gb(Abramov) 0.9173890E-01 Vb(Abramov) -0.1008816E+00 Hb(Abramov) -0.9142683E-02 Ex_ueg -0.2256441E-01 Ec_ueg -0.3725460E-02 Delta_ex -0.3043804E-01 Delta_ec 0.1066769E-01 Delta_et -0.1243876E+00 Pxc 0.6056812E+01 Qxc -0.2853293E+01 3,-1 46 3 +1 1.969222 -0.535779 1.723764 Rho 0.1182355E-01 |GRAD(Rho)| 0.9173406E-17 GRAD(Rho)x -0.5672242E-17 GRAD(Rho)y -0.1009597E-17 GRAD(Rho)z 0.7138471E-17 Laplacian 0.4903889E-01 (-1/4)Del**2(Rho)) -0.1225972E-01 Diamond 0.1700240E-02 Metallicity 0.8622879E+00 Ellipticity -0.1310373E+01 Gb(Abramov) 0.9935051E-02 Vb(Abramov) -0.7610378E-02 Hb(Abramov) 0.2324673E-02 Ex_ueg -0.1989370E-02 Ec_ueg -0.4514296E-03 Delta_ex -0.2334694E-02 Delta_ec 0.5179927E-03 Delta_et -0.3961826E-02 Pxc 0.4406822E+01 Qxc -0.4507195E+01 3,+1 47 3 -1 1.851405 -0.176948 2.823390 Rho 0.3194863E+00 |GRAD(Rho)| 0.2163958E-11 GRAD(Rho)x -0.2273835E-12 GRAD(Rho)y 0.2128216E-11 GRAD(Rho)z -0.3189145E-12 Laplacian -0.1630127E+01 (-1/4)Del**2(Rho)) 0.4075319E+00 Diamond 0.5694287E+01 Metallicity -0.6311686E+01 Ellipticity 0.1756735E-01 Gb(Abramov) 0.1570143E+00 Vb(Abramov) -0.7215605E+00 Hb(Abramov) -0.5645462E+00 Ex_ueg -0.1613076E+00 Ec_ueg -0.2010723E-01 Delta_ex 0.1622005E+00 Delta_ec 0.5692712E-01 Delta_et -0.1350242E+01 Pxc 0.8022367E+01 Qxc 0.2849266E+01 3,-1 48 3 -1 2.084569 -0.794784 0.324374 Rho 0.7610999E-01 |GRAD(Rho)| 0.1697979E-15 GRAD(Rho)x -0.9501338E-16 GRAD(Rho)y -0.1389176E-15 GRAD(Rho)z -0.2248703E-16 Laplacian 0.3006547E+00 (-1/4)Del**2(Rho)) -0.7516368E-01 Diamond 0.2606053E+00 Metallicity 0.3132910E+01 Ellipticity 0.1564880E-01 Gb(Abramov) 0.8935596E-01 Vb(Abramov) -0.1035482E+00 Hb(Abramov) -0.1419228E-01 Ex_ueg -0.2382177E-01 Ec_ueg -0.3902285E-02 Delta_ex -0.2732617E-01 Delta_ec 0.8523712E-02 Delta_et -0.9960381E-01 Pxc 0.6104569E+01 Qxc -0.3205900E+01 3,-1 49 3 -1 -0.288334 -2.525911 -0.694682 Rho 0.1347013E+00 |GRAD(Rho)| 0.2891556E-15 GRAD(Rho)x 0.2493394E-15 GRAD(Rho)y -0.1258217E-15 GRAD(Rho)z -0.7489804E-16 Laplacian 0.5832774E+00 (-1/4)Del**2(Rho)) -0.1458193E+00 Diamond 0.1063029E+01 Metallicity 0.4181748E+01 Ellipticity 0.1375104E-01 Gb(Abramov) 0.1988429E+00 Vb(Abramov) -0.2518664E+00 Hb(Abramov) -0.5302352E-01 Ex_ueg -0.5099735E-01 Ec_ueg -0.7471494E-02 Delta_ex -0.6129485E-01 Delta_ec 0.1569269E-01 Delta_et -0.2065802E+00 Pxc 0.6825589E+01 Qxc -0.3905949E+01 3,-1 50 3 -1 2.799738 0.355631 0.002195 Rho 0.1997850E+00 |GRAD(Rho)| 0.2612126E-15 GRAD(Rho)x 0.1666148E-15 GRAD(Rho)y -0.1966743E-15 GRAD(Rho)z 0.4231777E-16 Laplacian 0.7783678E+00 (-1/4)Del**2(Rho)) -0.1945919E+00 Diamond 0.2204617E+01 Metallicity 0.6044584E+01 Ellipticity 0.3046543E-01 Gb(Abramov) 0.3257659E+00 Vb(Abramov) -0.4569398E+00 Hb(Abramov) -0.1311739E+00 Ex_ueg -0.8625856E-01 Ec_ueg -0.1170363E-01 Delta_ex -0.8966733E-01 Delta_ec 0.1807641E-01 Delta_et -0.2476315E+00 Pxc 0.7370241E+01 Qxc -0.4960461E+01 3,-1 51 3 -1 4.094052 -0.398304 -0.325958 Rho 0.1524215E+00 |GRAD(Rho)| 0.8128752E-15 GRAD(Rho)x -0.7906273E-15 GRAD(Rho)y -0.1366501E-15 GRAD(Rho)z 0.1303889E-15 Laplacian 0.5989433E+00 (-1/4)Del**2(Rho)) -0.1497358E+00 Diamond 0.1258296E+01 Metallicity 0.5003853E+01 Ellipticity 0.1136140E+00 Gb(Abramov) 0.2246999E+00 Vb(Abramov) -0.2996640E+00 Hb(Abramov) -0.7496407E-01 Ex_ueg -0.6013307E-01 Ec_ueg -0.8598705E-02 Delta_ex -0.6477927E-01 Delta_ec 0.1550109E-01 Delta_et -0.2076675E+00 Pxc 0.6993271E+01 Qxc -0.4179014E+01 3,-1 52 3 -1 3.367952 -0.713313 0.992517 Rho 0.2314967E+00 |GRAD(Rho)| 0.8773174E-15 GRAD(Rho)x -0.2981556E-16 GRAD(Rho)y 0.2099015E-15 GRAD(Rho)z -0.8513155E-15 Laplacian 0.8316708E+00 (-1/4)Del**2(Rho)) -0.2079177E+00 Diamond 0.2834921E+01 Metallicity 0.7231632E+01 Ellipticity 0.9981355E-02 Gb(Abramov) 0.3892092E+00 Vb(Abramov) -0.5705006E+00 Hb(Abramov) -0.1812915E+00 Ex_ueg -0.1049812E+00 Ec_ueg -0.1385328E-01 Delta_ex -0.9964571E-01 Delta_ec 0.1875266E-01 Delta_et -0.2601713E+00 Pxc 0.7578071E+01 Qxc -0.5313684E+01 3,-1 53 3 -1 5.358813 0.213535 -0.424151 Rho 0.3335163E+00 |GRAD(Rho)| 0.4468228E-15 GRAD(Rho)x 0.2600573E-15 GRAD(Rho)y -0.3234048E-15 GRAD(Rho)z -0.1656204E-15 Laplacian -0.1750722E+01 (-1/4)Del**2(Rho)) 0.4376805E+00 Diamond 0.6340486E+01 Metallicity -0.6313319E+01 Ellipticity 0.9437160E-03 Gb(Abramov) 0.1687491E+00 Vb(Abramov) -0.7751788E+00 Hb(Abramov) -0.6064297E+00 Ex_ueg -0.1708210E+00 Ec_ueg -0.2114410E-01 Delta_ex 0.1775000E+00 Delta_ec 0.6053711E-01 Delta_et -0.1463650E+01 Pxc 0.8078896E+01 Qxc 0.2932086E+01 3,-1 54 3 -1 -3.361584 2.758736 -0.728502 Rho 0.2011661E+00 |GRAD(Rho)| 0.2340911E-13 GRAD(Rho)x 0.1793856E-13 GRAD(Rho)y -0.1015648E-13 GRAD(Rho)z 0.1109236E-13 Laplacian 0.7453085E+00 (-1/4)Del**2(Rho)) -0.1863271E+00 Diamond 0.2140258E+01 Metallicity 0.6385600E+01 Ellipticity 0.1394339E-01 Gb(Abramov) 0.3225198E+00 Vb(Abramov) -0.4587125E+00 Hb(Abramov) -0.1361927E+00 Ex_ueg -0.8705454E-01 Ec_ueg -0.1179609E-01 Delta_ex -0.8608931E-01 Delta_ec 0.1741689E-01 Delta_et -0.2392201E+00 Pxc 0.7379950E+01 Qxc -0.4942865E+01 3,-1 55 3 -1 -2.914018 -0.431945 -0.105433 Rho 0.1306631E+00 |GRAD(Rho)| 0.7236336E-12 GRAD(Rho)x 0.3230312E-13 GRAD(Rho)y -0.7225378E-12 GRAD(Rho)z -0.2326505E-13 Laplacian 0.5730177E+00 (-1/4)Del**2(Rho)) -0.1432544E+00 Diamond 0.1003859E+01 Metallicity 0.4046068E+01 Ellipticity 0.1374524E-01 Gb(Abramov) 0.1921058E+00 Vb(Abramov) -0.2409572E+00 Hb(Abramov) -0.4885138E-01 Ex_ueg -0.4896910E-01 Ec_ueg -0.7217416E-02 Delta_ex -0.5974275E-01 Delta_ec 0.1546465E-01 Delta_et -0.2024368E+00 Pxc 0.6784852E+01 Qxc -0.3863183E+01 3,-1 56 3 -1 0.567226 -0.564547 1.099576 Rho 0.1582399E+00 |GRAD(Rho)| 0.4497835E-13 GRAD(Rho)x -0.2267977E-13 GRAD(Rho)y 0.3288342E-13 GRAD(Rho)z 0.2067270E-13 Laplacian 0.3822887E+00 (-1/4)Del**2(Rho)) -0.9557218E-01 Diamond 0.8455667E+00 Metallicity 0.8344778E+01 Ellipticity 0.2899209E-01 Gb(Abramov) 0.1966362E+00 Vb(Abramov) -0.2977003E+00 Hb(Abramov) -0.1010640E+00 Ex_ueg -0.6321297E-01 Ec_ueg -0.8973053E-02 Delta_ex -0.4177996E-01 Delta_ec 0.9892957E-02 Delta_et -0.1334483E+00 Pxc 0.7044757E+01 Qxc -0.4223203E+01 3,-1 57 3 -1 0.854169 -3.613002 -0.584967 Rho 0.2089319E+00 |GRAD(Rho)| 0.5878992E-16 GRAD(Rho)x 0.3129279E-16 GRAD(Rho)y 0.2092510E-16 GRAD(Rho)z 0.4515702E-16 Laplacian 0.7609424E+00 (-1/4)Del**2(Rho)) -0.1902356E+00 Diamond 0.2294103E+01 Metallicity 0.6661971E+01 Ellipticity 0.1571313E-01 Gb(Abramov) 0.3380478E+00 Vb(Abramov) -0.4858599E+00 Hb(Abramov) -0.1478121E+00 Ex_ueg -0.9156401E-01 Ec_ueg -0.1231797E-01 Delta_ex -0.8879778E-01 Delta_ec 0.1767893E-01 Delta_et -0.2438144E+00 Pxc 0.7433371E+01 Qxc -0.5022804E+01 3,-1 58 3 -1 0.653773 -2.813431 -1.904504 Rho 0.2065773E+00 |GRAD(Rho)| 0.2386239E-15 GRAD(Rho)x -0.1115712E-16 GRAD(Rho)y -0.1206649E-15 GRAD(Rho)z -0.2055647E-15 Laplacian 0.7667086E+00 (-1/4)Del**2(Rho)) -0.1916772E+00 Diamond 0.2274733E+01 Metallicity 0.6488145E+01 Ellipticity 0.1986694E-01 Gb(Abramov) 0.3350563E+00 Vb(Abramov) -0.4784354E+00 Hb(Abramov) -0.1433791E+00 Ex_ueg -0.9019073E-01 Ec_ueg -0.1215938E-01 Delta_ex -0.8917554E-01 Delta_ec 0.1780538E-01 Delta_et -0.2451236E+00 Pxc 0.7417380E+01 Qxc -0.5008348E+01 3,-1 59 3 -1 0.923794 1.818104 -1.746181 Rho 0.2084991E+00 |GRAD(Rho)| 0.7710907E-14 GRAD(Rho)x 0.6303341E-14 GRAD(Rho)y -0.3847129E-14 GRAD(Rho)z -0.2219362E-14 Laplacian 0.7646140E+00 (-1/4)Del**2(Rho)) -0.1911535E+00 Diamond 0.2296336E+01 Metallicity 0.6607106E+01 Ellipticity 0.1707253E-01 Gb(Abramov) 0.3379309E+00 Vb(Abramov) -0.4847083E+00 Hb(Abramov) -0.1467774E+00 Ex_ueg -0.9131120E-01 Ec_ueg -0.1228879E-01 Delta_ex -0.8915891E-01 Delta_ec 0.1773895E-01 Delta_et -0.2444758E+00 Pxc 0.7430445E+01 Qxc -0.5026166E+01 3,-1 60 3 -1 1.351352 3.085644 -0.914581 Rho 0.2058008E+00 |GRAD(Rho)| 0.1794290E-15 GRAD(Rho)x 0.1572093E-15 GRAD(Rho)y -0.8576039E-16 GRAD(Rho)z -0.1118761E-16 Laplacian 0.7582441E+00 (-1/4)Del**2(Rho)) -0.1895610E+00 Diamond 0.2238843E+01 Metallicity 0.6519526E+01 Ellipticity 0.2053662E-01 Gb(Abramov) 0.3323487E+00 Vb(Abramov) -0.4751363E+00 Hb(Abramov) -0.1427876E+00 Ex_ueg -0.8973900E-01 Ec_ueg -0.1210715E-01 Delta_ex -0.8810195E-01 Delta_ec 0.1761999E-01 Delta_et -0.2424775E+00 Pxc 0.7412068E+01 Qxc -0.5000113E+01 3,-1 61 3 -1 2.913928 -1.310666 -0.479298 Rho 0.1890730E+00 |GRAD(Rho)| 0.5148270E-15 GRAD(Rho)x -0.1374497E-15 GRAD(Rho)y -0.3885781E-15 GRAD(Rho)z -0.3084826E-15 Laplacian 0.7021285E+00 (-1/4)Del**2(Rho)) -0.1755321E+00 Diamond 0.1879216E+01 Metallicity 0.6112875E+01 Ellipticity 0.4201795E-01 Gb(Abramov) 0.2958558E+00 Vb(Abramov) -0.4161794E+00 Hb(Abramov) -0.1203236E+00 Ex_ueg -0.8014768E-01 Ec_ueg -0.1099012E-01 Delta_ex -0.7988831E-01 Delta_ec 0.1678678E-01 Delta_et -0.2296551E+00 Pxc 0.7292700E+01 Qxc -0.4759002E+01 3,-1 62 3 -1 2.548761 -0.445951 2.373882 Rho 0.2841302E-01 |GRAD(Rho)| 0.2346663E-16 GRAD(Rho)x -0.1473739E-16 GRAD(Rho)y 0.6941363E-19 GRAD(Rho)z -0.1826163E-16 Laplacian 0.9113876E-01 (-1/4)Del**2(Rho)) -0.2278469E-01 Diamond 0.3156499E-01 Metallicity 0.2000348E+01 Ellipticity 0.4733178E-01 Gb(Abramov) 0.2278601E-01 Vb(Abramov) -0.2278733E-01 Hb(Abramov) -0.1321843E-05 Ex_ueg -0.6403364E-02 Ec_ueg -0.1262043E-02 Delta_ex -0.7454750E-02 Delta_ec 0.4382674E-02 Delta_et -0.3952060E-01 Pxc 0.5073808E+01 Qxc -0.1700959E+01 3,-1 63 3 -1 -2.757106 2.816085 0.703428 Rho 0.2009343E+00 |GRAD(Rho)| 0.1438572E-10 GRAD(Rho)x -0.1538492E-11 GRAD(Rho)y 0.6143941E-11 GRAD(Rho)z 0.1291642E-10 Laplacian 0.7419501E+00 (-1/4)Del**2(Rho)) -0.1854875E+00 Diamond 0.2127173E+01 Metallicity 0.6402192E+01 Ellipticity 0.9820824E-02 Gb(Abramov) 0.3215795E+00 Vb(Abramov) -0.4576714E+00 Hb(Abramov) -0.1360919E+00 Ex_ueg -0.8692084E-01 Ec_ueg -0.1178057E-01 Delta_ex -0.8567284E-01 Delta_ec 0.1733798E-01 Delta_et -0.2380938E+00 Pxc 0.7378325E+01 Qxc -0.4941340E+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 63 57 49 58 42 43 45 50 60 38 59 39 29 36 33 55 30 31 54 34 28 52 62 48 61 51 56 37 40 47 53 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 27 18 21 24 18 23 25 27 26 1.812609 1.797785 1.947051 1.802148 2.252750 2.153977 2.181115 1.807868 1.803836 1.974446 1.799111 2.172644 2.736643 1.658754 1.956462 1.956843 1.812056 1.809607 1.811384 1.952218 1.940979 1.759060 1.889643 2.197907 1.837301 1.916471 1.768043 1.794036 1.718324 0.997474 0.978782 1.812655 1.797854 1.947134 1.802168 2.254149 2.154292 2.181416 1.808243 1.803875 1.974828 1.799149 2.175030 2.739644 1.658765 1.956515 1.956867 1.812108 1.809646 1.811431 1.952424 1.941000 1.759100 1.897764 2.199174 1.837610 1.917738 1.768071 1.794456 1.718477 0.997719 0.978988 23 24 24 23 27 25 25 23 23 25 23 27 31 23 26 23 23 23 22 28 27 22 25 25 23 23 22 24 24 18 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 O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O H H -1.0164 2.0647 -0.9465 2.0441 -0.9620 -0.9004 -0.9621 2.0322 -0.9980 2.0669 -0.8400 2.5145 -1.0663 -0.9655 1.9781 -1.0765 -1.0842 -1.0644 -1.0042 -0.9923 -0.9796 -0.9538 -0.7381 -0.7753 -0.9765 0.2973 0.3044 1.9371 2.1350 1.9441 2.1409 1.9401 1.9679 1.9397 2.1405 1.9390 2.1259 1.9667 2.0940 1.9178 1.9394 0.9269 1.9247 1.9185 1.9207 1.9375 1.9376 1.9444 1.9412 1.8886 1.8741 1.9367 0.6001 0.5627 5.0544 6.1169 4.9694 6.1313 4.9952 4.8981 4.9966 6.1386 5.0339 6.1324 4.8378 6.1034 5.1250 5.0002 1.5484 5.1248 5.1429 5.1103 5.0417 5.0296 5.0025 4.9859 4.8150 4.8696 5.0090 0.1026 0.1329 0.0249 2.6529 0.0329 2.6533 0.0267 0.0344 0.0259 2.6579 0.0250 2.6446 0.0355 3.2598 0.0236 0.0258 10.5466 0.0271 0.0227 0.0334 0.0250 0.0251 0.0327 0.0267 0.0345 0.0316 0.0309 0.0000 0.0000 0.0000 14.0304 0.0000 14.0304 0.0000 0.0000 0.0000 14.0307 0.0000 14.0302 0.0000 14.0283 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 O Ta O Ta O O O Ta O Ta O W O O As O O O O O O O O O O H H -1.088718 2.254943 -0.957643 2.260658 -1.039540 -1.029782 -1.044718 2.246494 -1.087275 2.226009 -0.806552 2.460376 -1.087996 -1.049437 2.280954 -1.076842 -1.093552 -1.093143 -1.075747 -1.082485 -0.958153 -1.037932 -0.637899 -0.582876 -1.075176 0.121365 0.054667 -1.016866 1.809098 -0.732514 1.838521 -0.964700 -0.868736 -0.966197 1.804758 -1.024622 1.800744 -0.701468 1.903446 -0.814287 -0.974891 1.747914 -0.877754 -0.800646 -0.781278 -1.006634 -1.026473 -0.775229 -0.957222 -0.754320 -0.767182 -0.832356 0.415209 0.323686 -1.019689 1.942522 -0.882875 1.954346 -0.979763 -0.929997 -0.960232 1.943271 -1.025165 1.937167 -0.863128 2.141422 -0.959042 -0.974520 2.044686 -0.953611 -0.948911 -0.983129 -0.994926 -1.027339 -0.824855 -0.982126 -0.993143 -0.751411 -0.944873 0.405899 0.629423 28.64276290 1.63083715 12.19975034 31.17533327 -18.84265476 21.78981440 11.36233220 -59.22963533 -6.75836084 78.07229009 -163.4909 207.7275 -25.7386 -212.4639 -36.4973 -230.4632 Jun19-2024 17:32:34 Nodes: 1 Procs: 1 Jun19-2024 17:32:36 Nodes: 1 Procs: 1 0 Jun19-2024 17:32:40 Nodes: 1 Procs: 1 Jun19-2024 17:32:43 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 17:32:48 Nodes: 1 Procs: 1 Jun19-2024 17:32:50 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 17:32:55 Nodes: 1 Procs: 1 Jun19-2024 17:32:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 17:33:04 Nodes: 1 Procs: 1 Jun19-2024 17:33:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 17:33:11 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -7.61446915 -7.95664393 -8.22648153 -8.33116501 -8.38835784 -8.40893697 -8.42099663 -8.43531090 -8.44495143 -8.44929036 -8.45261547 -8.45451362 -8.45736414 -8.45911907 -8.46121741 -8.46210735 -8.46296733 -8.46326805 -8.46422916 -8.46456700 -8.46538959 -8.46648215 -8.46712270 -8.46751430 -8.46778404 -8.46783091 -8.46872201 -8.46882019 -8.46890396 -8.46893678 -8.46894000 -8.46887657 -8.46880527 -8.46877876 -8.46875239 -8.46874075 -8.46881230 -8.46881548 -8.46883215 -8.46885662 -8.46884271 -8.46884152 -8.46882868 -8.46881359 -8.46877700 -8.46878987 -8.46874622 -8.46869843 -8.46863858 -8.46863694 -8.46862235 -8.46865347 -8.46873031 -8.46879714 -8.46878990 -8.46881651 -8.46886734 -8.46889723 -8.46891031 -8.46892266 -8.46891185 -8.46896613 -8.46896953 -8.46899007 -8.46900052 -8.46914076 -8.46913547 -8.46915986 -8.46918279 -8.46920645 -8.46922112 -8.46923907 -8.46926453 -8.46927701 -8.46927817 -8.46927560 -8.46928222 -8.46929706 -8.46933111 -8.46934712 -8.46936120 -8.46936538 GEOMETRY CONVERGED