ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.05 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 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.06 2.11 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 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:06 Nodes: 1 Procs: 1 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.45 0.06 3.88 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 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:06 Nodes: 1 Procs: 1 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Jun19-2024 12:14:13 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.44 0.07 3.31 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 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:06 Nodes: 1 Procs: 1 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Jun19-2024 12:14:13 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:17 Nodes: 1 Procs: 1 Jun19-2024 12:14:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:24 Hydrogen (TZP) c1-3 c1-3 c1-3 c1-3 c1-3 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.91 0.04 2.46 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 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:06 Nodes: 1 Procs: 1 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Jun19-2024 12:14:13 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:17 Nodes: 1 Procs: 1 Jun19-2024 12:14:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:14:24 Nodes: 1 Procs: 1 Jun19-2024 12:14:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 12:14:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 828.6496000000003 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1130.462274 1185.976194 865.204704 856.685249 488.214924 695.874213 502.939490 531.337242 2463.604155 134.771273 261.721586 0.000000 0.000000 15.631062 52.359163 12.322854 14.728361 60.589696 6.395993 30.328591 5.546837 2.288653 21.290284 14.670260 10.165488 1.350548 34.433137 22.035388 47.799057 53.272620 3.761718 10.090793 32.089646 21.954337 53.197121 48.225208 35.540771 79.402498 99.178533 76.663552 26.224671 93.493748 106.784610 85.049480 105.072417 366.104062 136.631123 268.566073 160.891034 1782.209297 1098.973373 836.779954 82.926192 398.346933 241.182354 261.703007 192.001176 191.100190 114.944246 177.581536 130.581497 139.527403 1865.149365 121.740604 236.576975 -18.197 88.458 -0.140 -0.193 -0.042 57.376 0.01244770 42.035757 1.000000 298.150000 11238.3694 11604.8179 12323.7496 1 NOSYM 298.15 46.032 35.729 83.205 164.966 0.889 0.889 57.163 58.941 2.981 2.981 69.792 75.754 828.6496000000003 AuxInfo=1/1/N:14,15,16,13,17;11;1;2;5;7;8;9;10;12;6;3;4/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:20nOOTaWOTaO1O1O1O1OO1O1As4OOO1HHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s11;s15;s16;/rC:-1.7725,.1281,-1.4769;1.0924,1.4882,-1.6703;-.7111,1.7723,-1.1183;-1.0755,-1.6251,-1.2124;.7748,-1.8038,-1.4749;2.0484,-.2352,-1.3625;-1.6407,-2.4359,.2281;3.0906,-.4319,-2.8057;3.1557,-.2066,.0422;-1.3767,2.8948,-2.3129;-.8745,2.8265,.4867;-1.7732,-2.5258,-2.5376;.0505,-.0002,.3779;.0767,.1219,2.0815;1.2229,-1.1312,2.5974;-1.4772,-.4888,2.7188;.3603,1.6715,2.631;-.4079,2.4909,1.3156;1.0326,-1.323,3.5426;-1.796,.2081,3.3348;/R:/0/N:14,15,16,13,17;11,10,8,9,7,12,2,1,5,3,6,4/E:(2,3)(4,5);(3,4)(5,6)/CRV:1.4,4.1,5.1;2.1,3.1,4.1,5.1,6.1,10.4,11.4 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.147 -7.103 -7.027 -6.885 -6.796 -6.765 -6.688 -6.599 -6.457 -5.670 -2.451 -2.019 -1.918 -1.520 -1.386 -0.847 -0.606 -0.429 -0.344 -0.092 A A A A A A A A A A A A A A A A A A A A 0.00000000019356 0.00017879285976 0.00014154598820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 73 73 74 33 1 1 1 -1.772511 0.128081 -1.476881 1.092415 1.488223 -1.670329 0.774849 -1.803791 -1.474921 -1.640706 -2.435883 0.228135 3.090638 -0.431908 -2.805719 3.155729 -0.206571 0.042249 -1.376679 2.894805 -2.312883 -0.874460 2.826471 0.486653 -1.773186 -2.525779 -2.537565 0.050468 -0.000173 0.377903 1.222946 -1.131244 2.597351 -1.477194 -0.488797 2.718817 0.360337 1.671487 2.630951 -0.711143 1.772256 -1.118259 2.048354 -0.235171 -1.362525 -1.075522 -1.625087 -1.212372 0.076720 0.121904 2.081477 -0.407895 2.490933 1.315613 1.032631 -1.323021 3.542603 -1.795991 0.208066 3.334804 1 3 -3 -1.772511 0.128081 -1.476881 Rho 0.3188913E+03 3,-3 2 3 -3 1.092415 1.488223 -1.670329 Rho 0.3188670E+03 3,-3 3 3 -3 0.774849 -1.803791 -1.474921 Rho 0.3188839E+03 3,-3 4 3 -3 -1.640706 -2.435883 0.228135 Rho 0.3192979E+03 3,-3 5 3 -3 3.090638 -0.431908 -2.805719 Rho 0.3191291E+03 3,-3 6 3 -3 3.155729 -0.206571 0.042249 Rho 0.3191451E+03 3,-3 7 3 -3 -1.376679 2.894805 -2.312883 Rho 0.3191998E+03 3,-3 8 3 -3 -0.874460 2.826471 0.486653 Rho 0.3186951E+03 3,-3 9 3 -3 -1.773186 -2.525779 -2.537565 Rho 0.3192786E+03 3,-3 10 3 -3 0.050468 -0.000173 0.377903 Rho 0.3190080E+03 3,-3 11 3 -3 1.222946 -1.131244 2.597351 Rho 0.3189481E+03 3,-3 12 3 -3 -1.477194 -0.488797 2.718817 Rho 0.3189556E+03 3,-3 13 3 -3 0.360337 1.671487 2.630951 Rho 0.3192832E+03 3,-3 14 3 -3 -0.711143 1.772256 -1.118259 Rho 0.3882647E+07 3,-3 15 3 -3 2.048354 -0.235171 -1.362525 Rho 0.3882647E+07 3,-3 16 3 -3 -1.075522 -1.625087 -1.212372 Rho 0.4361416E+07 3,-3 17 3 -3 0.076720 0.121904 2.081477 Rho 0.4276100E+05 3,-3 18 3 -3 -0.407895 2.490933 1.315613 Rho 0.4270663E+00 3,-3 19 3 -3 1.032631 -1.323021 3.542603 Rho 0.4595549E+00 3,-3 20 3 -3 -1.795991 0.208066 3.334804 Rho 0.4601728E+00 3,-3 21 3 +1 -0.798223 -0.096912 -0.569766 Rho 0.2627424E-01 |GRAD(Rho)| 0.4090427E-16 GRAD(Rho)x 0.3004871E-16 GRAD(Rho)y -0.8483725E-17 GRAD(Rho)z 0.2642462E-16 Laplacian 0.1014574E+00 (-1/4)Del**2(Rho)) -0.2536435E-01 Diamond 0.1486661E-01 Metallicity 0.1577174E+01 Ellipticity -0.1119366E+02 Gb(Abramov) 0.2357690E-01 Vb(Abramov) -0.2178945E-01 Hb(Abramov) 0.1787451E-02 Ex_ueg -0.5768884E-02 Ec_ueg -0.1153082E-02 Delta_ex -0.6461358E-02 Delta_ec 0.1840879E-02 Delta_et -0.1642443E-01 Pxc 0.5003015E+01 Qxc -0.3509930E+01 3,+1 22 3 -1 -1.261542 0.892269 -1.298333 Rho 0.1231942E+00 |GRAD(Rho)| 0.3922881E-15 GRAD(Rho)x 0.2967868E-15 GRAD(Rho)y 0.2523210E-15 GRAD(Rho)z 0.4627849E-16 Laplacian 0.5111393E+00 (-1/4)Del**2(Rho)) -0.1277848E+00 Diamond 0.8342696E+00 Metallicity 0.4112040E+01 Ellipticity 0.3109020E-01 Gb(Abramov) 0.1727659E+00 Vb(Abramov) -0.2177471E+00 Hb(Abramov) -0.4498112E-01 Ex_ueg -0.4527292E-01 Ec_ueg -0.6750348E-02 Delta_ex -0.5254718E-01 Delta_ec 0.1398554E-01 Delta_et -0.1812335E+00 Pxc 0.6706753E+01 Qxc -0.3757251E+01 3,-1 23 3 -1 -1.069661 2.377034 -1.761531 Rho 0.2246740E+00 |GRAD(Rho)| 0.6720951E-14 GRAD(Rho)x -0.6318188E-15 GRAD(Rho)y -0.9409791E-15 GRAD(Rho)z -0.6624692E-14 Laplacian 0.8409924E+00 (-1/4)Del**2(Rho)) -0.2102481E+00 Diamond 0.2723170E+01 Metallicity 0.6803657E+01 Ellipticity 0.2839972E-02 Gb(Abramov) 0.3785747E+00 Vb(Abramov) -0.5469014E+00 Hb(Abramov) -0.1683266E+00 Ex_ueg -0.1008762E+00 Ec_ueg -0.1338611E-01 Delta_ex -0.9973895E-01 Delta_ec 0.1868915E-01 Delta_et -0.2571319E+00 Pxc 0.7535889E+01 Qxc -0.5336729E+01 3,-1 24 3 -1 -0.499079 -0.787107 -0.380769 Rho 0.3399492E-01 |GRAD(Rho)| 0.4160566E-16 GRAD(Rho)x -0.2709410E-16 GRAD(Rho)y -0.2052657E-16 GRAD(Rho)z -0.2399168E-16 Laplacian 0.1291691E+00 (-1/4)Del**2(Rho)) -0.3229227E-01 Diamond 0.3649190E-01 Metallicity 0.1903172E+01 Ellipticity 0.8641305E-01 Gb(Abramov) 0.3177113E-01 Vb(Abramov) -0.3125000E-01 Hb(Abramov) 0.5211350E-03 Ex_ueg -0.8133367E-02 Ec_ueg -0.1551451E-02 Delta_ex -0.9498327E-02 Delta_ec 0.3567668E-02 Delta_et -0.3391611E-01 Pxc 0.5242425E+01 Qxc -0.2662335E+01 3,-1 25 3 +1 -1.278812 -1.203547 1.275195 Rho 0.5046885E-02 |GRAD(Rho)| 0.2388393E-17 GRAD(Rho)x 0.2111243E-17 GRAD(Rho)y -0.1880045E-18 GRAD(Rho)z 0.1100786E-17 Laplacian 0.2103044E-01 (-1/4)Del**2(Rho)) -0.5257609E-02 Diamond 0.4789029E-03 Metallicity 0.4865609E+00 Ellipticity -0.2197236E+01 Gb(Abramov) 0.3931431E-02 Vb(Abramov) -0.2605252E-02 Hb(Abramov) 0.1326179E-02 Ex_ueg -0.6393661E-03 Ec_ueg -0.1489310E-03 Delta_ex -0.1031247E-02 Delta_ec 0.6332175E-03 Delta_et -0.3460272E-02 Pxc 0.4293035E+01 Qxc -0.1628583E+01 3,+1 26 3 +1 -0.302619 1.430215 0.948669 Rho 0.1254440E-01 |GRAD(Rho)| 0.2538907E-15 GRAD(Rho)x 0.1023762E-15 GRAD(Rho)y -0.4011457E-16 GRAD(Rho)z 0.2288459E-15 Laplacian 0.4778837E-01 (-1/4)Del**2(Rho)) -0.1194709E-01 Diamond 0.2175258E-02 Metallicity 0.9765796E+00 Ellipticity -0.1703391E+01 Gb(Abramov) 0.9909277E-02 Vb(Abramov) -0.7871460E-02 Hb(Abramov) 0.2037817E-02 Ex_ueg -0.2152708E-02 Ec_ueg -0.4847586E-03 Delta_ex -0.2414896E-02 Delta_ec 0.6884707E-03 Delta_et -0.5167464E-02 Pxc 0.4440784E+01 Qxc -0.3507624E+01 3,+1 27 3 -1 -0.669299 -0.159363 2.395327 Rho 0.1543667E+00 |GRAD(Rho)| 0.2277878E-15 GRAD(Rho)x -0.2255141E-15 GRAD(Rho)y -0.8673617E-18 GRAD(Rho)z -0.3209238E-16 Laplacian 0.3406793E+00 (-1/4)Del**2(Rho)) -0.8516983E-01 Diamond 0.7480961E+00 Metallicity 0.8985108E+01 Ellipticity 0.8469832E-01 Gb(Abramov) 0.1843232E+00 Vb(Abramov) -0.2834767E+00 Hb(Abramov) -0.9915341E-01 Ex_ueg -0.6115845E-01 Ec_ueg -0.8723628E-02 Delta_ex -0.3716641E-01 Delta_ec 0.9155609E-02 Delta_et -0.1237368E+00 Pxc 0.7010667E+01 Qxc -0.4059414E+01 3,-1 28 3 -1 -0.798903 0.068703 -0.565767 Rho 0.2629834E-01 |GRAD(Rho)| 0.1454483E-16 GRAD(Rho)x 0.5155743E-17 GRAD(Rho)y 0.1339869E-16 GRAD(Rho)z 0.2333550E-17 Laplacian 0.1041686E+00 (-1/4)Del**2(Rho)) -0.2604214E-01 Diamond 0.1626547E-01 Metallicity 0.1538475E+01 Ellipticity 0.2213954E+02 Gb(Abramov) 0.2403896E-01 Vb(Abramov) -0.2203578E-01 Hb(Abramov) 0.2003183E-02 Ex_ueg -0.5775943E-02 Ec_ueg -0.1154303E-02 Delta_ex -0.6735356E-02 Delta_ec 0.2068117E-02 Delta_et -0.1842355E-01 Pxc 0.5003835E+01 Qxc -0.3256758E+01 3,-1 29 3 +1 -0.787441 0.184964 -0.568322 Rho 0.2628811E-01 |GRAD(Rho)| 0.2793013E-16 GRAD(Rho)x 0.9575473E-17 GRAD(Rho)y 0.1604321E-16 GRAD(Rho)z -0.2076097E-16 Laplacian 0.1025435E+00 (-1/4)Del**2(Rho)) -0.2563588E-01 Diamond 0.1520386E-01 Metallicity 0.1561842E+01 Ellipticity -0.1355757E+02 Gb(Abramov) 0.2376379E-01 Vb(Abramov) -0.2189170E-01 Hb(Abramov) 0.1872094E-02 Ex_ueg -0.5772947E-02 Ec_ueg -0.1153785E-02 Delta_ex -0.6548426E-02 Delta_ec 0.1890905E-02 Delta_et -0.1686743E-01 Pxc 0.5003487E+01 Qxc -0.3463117E+01 3,+1 30 3 -1 -1.500590 -1.357105 1.414178 Rho 0.5169011E-02 |GRAD(Rho)| 0.1380156E-14 GRAD(Rho)x 0.1016875E-14 GRAD(Rho)y 0.8818388E-15 GRAD(Rho)z -0.3052123E-15 Laplacian 0.2171272E-01 (-1/4)Del**2(Rho)) -0.5428181E-02 Diamond 0.7502958E-03 Metallicity 0.4904311E+00 Ellipticity 0.8120505E+00 Gb(Abramov) 0.4062478E-02 Vb(Abramov) -0.2696776E-02 Hb(Abramov) 0.1365702E-02 Ex_ueg -0.6600776E-03 Ec_ueg -0.1541933E-03 Delta_ex -0.1282645E-02 Delta_ec 0.1033919E-02 Delta_et -0.5530320E-02 Pxc 0.4280846E+01 Qxc -0.1240566E+01 3,-1 31 3 -1 0.062853 0.060616 1.259102 Rho 0.1808960E+00 |GRAD(Rho)| 0.6029017E-14 GRAD(Rho)x -0.1036497E-15 GRAD(Rho)y -0.4787837E-15 GRAD(Rho)z -0.6009082E-14 Laplacian 0.4733891E+00 (-1/4)Del**2(Rho)) -0.1183473E+00 Diamond 0.1221283E+01 Metallicity 0.8422546E+01 Ellipticity 0.1169161E-01 Gb(Abramov) 0.2450291E+00 Vb(Abramov) -0.3717109E+00 Hb(Abramov) -0.1266818E+00 Ex_ueg -0.7555975E-01 Ec_ueg -0.1044985E-01 Delta_ex -0.5341797E-01 Delta_ec 0.1172609E-01 Delta_et -0.1605401E+00 Pxc 0.7230704E+01 Qxc -0.4555480E+01 3,-1 32 3 -1 -0.320965 0.868468 -0.315041 Rho 0.4225838E-01 |GRAD(Rho)| 0.9866843E-15 GRAD(Rho)x 0.1295924E-15 GRAD(Rho)y 0.4730048E-15 GRAD(Rho)z -0.8561648E-15 Laplacian 0.1737452E+00 (-1/4)Del**2(Rho)) -0.4343630E-01 Diamond 0.7312242E-01 Metallicity 0.2033395E+01 Ellipticity 0.3026927E-01 Gb(Abramov) 0.4367806E-01 Vb(Abramov) -0.4391982E-01 Hb(Abramov) -0.2417595E-03 Ex_ueg -0.1087098E-01 Ec_ueg -0.1991641E-02 Delta_ex -0.1387646E-01 Delta_ec 0.5477060E-02 Delta_et -0.5528648E-01 Pxc 0.5458306E+01 Qxc -0.2533560E+01 3,-1 33 3 -1 0.619820 -0.478364 2.345023 Rho 0.1581272E+00 |GRAD(Rho)| 0.2231616E-15 GRAD(Rho)x 0.1578598E-15 GRAD(Rho)y 0.6245005E-16 GRAD(Rho)z 0.1448494E-15 Laplacian 0.3570353E+00 (-1/4)Del**2(Rho)) -0.8925883E-01 Diamond 0.8132848E+00 Metallicity 0.8924416E+01 Ellipticity 0.7412700E-01 Gb(Abramov) 0.1922697E+00 Vb(Abramov) -0.2952806E+00 Hb(Abramov) -0.1030109E+00 Ex_ueg -0.6315300E-01 Ec_ueg -0.8965788E-02 Delta_ex -0.3923837E-01 Delta_ec 0.9643063E-02 Delta_et -0.1310326E+00 Pxc 0.7043776E+01 Qxc -0.4069077E+01 3,-1 34 3 -1 0.214782 0.875148 2.348820 Rho 0.1993833E+00 |GRAD(Rho)| 0.1073504E-14 GRAD(Rho)x -0.1621966E-15 GRAD(Rho)y -0.9992007E-15 GRAD(Rho)z -0.3573530E-15 Laplacian 0.5378212E+00 (-1/4)Del**2(Rho)) -0.1344553E+00 Diamond 0.1491169E+01 Metallicity 0.8718797E+01 Ellipticity 0.1116462E-01 Gb(Abramov) 0.2850183E+00 Vb(Abramov) -0.4355813E+00 Hb(Abramov) -0.1505630E+00 Ex_ueg -0.8602740E-01 Ec_ueg -0.1167676E-01 Delta_ex -0.6173076E-01 Delta_ec 0.1215073E-01 Delta_et -0.1652248E+00 Pxc 0.7367405E+01 Qxc -0.5080416E+01 3,-1 35 3 +1 0.812114 0.417014 -0.672787 Rho 0.2039469E-01 |GRAD(Rho)| 0.2735168E-15 GRAD(Rho)x 0.2581335E-15 GRAD(Rho)y -0.7361834E-16 GRAD(Rho)z 0.5252501E-16 Laplacian 0.7109310E-01 (-1/4)Del**2(Rho)) -0.1777327E-01 Diamond 0.5641395E-02 Metallicity 0.1475642E+01 Ellipticity -0.2103882E+01 Gb(Abramov) 0.1622001E-01 Vb(Abramov) -0.1466675E-01 Hb(Abramov) 0.1553260E-02 Ex_ueg -0.4115361E-02 Ec_ueg -0.8597634E-03 Delta_ex -0.3991684E-02 Delta_ec 0.8538627E-03 Delta_et -0.7292878E-02 Pxc 0.4786620E+01 Qxc -0.4674854E+01 3,+1 36 3 -1 0.250880 1.610714 -1.404381 Rho 0.1533386E+00 |GRAD(Rho)| 0.1740210E-13 GRAD(Rho)x 0.1044163E-13 GRAD(Rho)y -0.1042952E-13 GRAD(Rho)z 0.9221194E-14 Laplacian 0.6144983E+00 (-1/4)Del**2(Rho)) -0.1536246E+00 Diamond 0.1294949E+01 Metallicity 0.4926195E+01 Ellipticity 0.2811328E-01 Gb(Abramov) 0.2285471E+00 Vb(Abramov) -0.3034697E+00 Hb(Abramov) -0.7492257E-01 Ex_ueg -0.6061596E-01 Ec_ueg -0.8657573E-02 Delta_ex -0.6650763E-01 Delta_ec 0.1578754E-01 Delta_et -0.2114696E+00 Pxc 0.7001496E+01 Qxc -0.4212667E+01 3,-1 37 3 +1 0.734452 -0.601724 -0.625201 Rho 0.2042299E-01 |GRAD(Rho)| 0.9821649E-15 GRAD(Rho)x 0.7879120E-15 GRAD(Rho)y 0.5496504E-15 GRAD(Rho)z -0.2042722E-15 Laplacian 0.7382191E-01 (-1/4)Del**2(Rho)) -0.1845548E-01 Diamond 0.5909585E-02 Metallicity 0.1424383E+01 Ellipticity -0.2017828E+01 Gb(Abramov) 0.1668493E-01 Vb(Abramov) -0.1491438E-01 Hb(Abramov) 0.1770547E-02 Ex_ueg -0.4122976E-02 Ec_ueg -0.8611517E-03 Delta_ex -0.4152233E-02 Delta_ec 0.8968951E-03 Delta_et -0.7657538E-02 Pxc 0.4787747E+01 Qxc -0.4629564E+01 3,+1 38 3 -1 1.023580 -0.109014 -0.454950 Rho 0.2515569E-01 |GRAD(Rho)| 0.2226517E-16 GRAD(Rho)x 0.1702737E-16 GRAD(Rho)y -0.4293001E-18 GRAD(Rho)z -0.1433953E-16 Laplacian 0.9907590E-01 (-1/4)Del**2(Rho)) -0.2476898E-01 Diamond 0.1995371E-01 Metallicity 0.1502124E+01 Ellipticity 0.8372214E-01 Gb(Abramov) 0.2271366E-01 Vb(Abramov) -0.2065835E-01 Hb(Abramov) 0.2055315E-02 Ex_ueg -0.5443775E-02 Ec_ueg -0.1096556E-02 Delta_ex -0.6913738E-02 Delta_ec 0.3005170E-02 Delta_et -0.2626626E-01 Pxc 0.4964428E+01 Qxc -0.2300615E+01 3,-1 39 3 -1 1.531851 0.672493 -1.515221 Rho 0.1210093E+00 |GRAD(Rho)| 0.4054573E-12 GRAD(Rho)x -0.3786833E-12 GRAD(Rho)y 0.1092499E-12 GRAD(Rho)z 0.9517887E-13 Laplacian 0.5114766E+00 (-1/4)Del**2(Rho)) -0.1278692E+00 Diamond 0.8109718E+00 Metallicity 0.3988583E+01 Ellipticity 0.1631107E-01 Gb(Abramov) 0.1702489E+00 Vb(Abramov) -0.2126286E+00 Hb(Abramov) -0.4237973E-01 Ex_ueg -0.4420554E-01 Ec_ueg -0.6614435E-02 Delta_ex -0.5227819E-01 Delta_ec 0.1390894E-01 Delta_et -0.1794372E+00 Pxc 0.6683192E+01 Qxc -0.3758603E+01 3,-1 40 3 -1 2.646750 -0.219932 -0.606963 Rho 0.2142629E+00 |GRAD(Rho)| 0.1982846E-13 GRAD(Rho)x -0.1252048E-13 GRAD(Rho)y -0.2224325E-15 GRAD(Rho)z -0.1537388E-13 Laplacian 0.7771989E+00 (-1/4)Del**2(Rho)) -0.1942997E+00 Diamond 0.2406586E+01 Metallicity 0.6802356E+01 Ellipticity 0.1200394E-01 Gb(Abramov) 0.3498158E+00 Vb(Abramov) -0.5053318E+00 Hb(Abramov) -0.1555161E+00 Ex_ueg -0.9469224E-01 Ec_ueg -0.1267816E-01 Delta_ex -0.9123052E-01 Delta_ec 0.1783510E-01 Delta_et -0.2460432E+00 Pxc 0.7468929E+01 Qxc -0.5115224E+01 3,-1 41 3 -1 2.611164 -0.340922 -2.137913 Rho 0.2123955E+00 |GRAD(Rho)| 0.1287149E-14 GRAD(Rho)x -0.7796498E-15 GRAD(Rho)y 0.1163756E-15 GRAD(Rho)z 0.1017524E-14 Laplacian 0.7842467E+00 (-1/4)Del**2(Rho)) -0.1960617E+00 Diamond 0.2391796E+01 Metallicity 0.6643589E+01 Ellipticity 0.2261285E-01 Gb(Abramov) 0.3478000E+00 Vb(Abramov) -0.4995383E+00 Hb(Abramov) -0.1517383E+00 Ex_ueg -0.9359347E-01 Ec_ueg -0.1255181E-01 Delta_ex -0.9178056E-01 Delta_ec 0.1791598E-01 Delta_et -0.2465468E+00 Pxc 0.7456574E+01 Qxc -0.5122834E+01 3,-1 42 3 -1 -1.719864 0.054163 3.195075 Rho 0.3326547E+00 |GRAD(Rho)| 0.1214708E-13 GRAD(Rho)x 0.4014294E-14 GRAD(Rho)y -0.1028985E-13 GRAD(Rho)z -0.5055301E-14 Laplacian -0.1730226E+01 (-1/4)Del**2(Rho)) 0.4325565E+00 Diamond 0.6288238E+01 Metallicity -0.6360624E+01 Ellipticity 0.1825188E-01 Gb(Abramov) 0.1701838E+00 Vb(Abramov) -0.7729242E+00 Hb(Abramov) -0.6027403E+00 Ex_ueg -0.1702328E+00 Ec_ueg -0.2108010E-01 Delta_ex 0.1751022E+00 Delta_ec 0.6008221E-01 Delta_et -0.1450152E+01 Pxc 0.8075522E+01 Qxc 0.2914377E+01 3,-1 43 3 -1 -0.782079 2.312843 -0.252557 Rho 0.1484693E+00 |GRAD(Rho)| 0.2063525E-15 GRAD(Rho)x -0.1760473E-16 GRAD(Rho)y -0.1122149E-16 GRAD(Rho)z 0.2052937E-15 Laplacian 0.5770174E+00 (-1/4)Del**2(Rho)) -0.1442544E+00 Diamond 0.1184313E+01 Metallicity 0.4971475E+01 Ellipticity 0.1104295E+00 Gb(Abramov) 0.2156957E+00 Vb(Abramov) -0.2871371E+00 Hb(Abramov) -0.7144138E-01 Ex_ueg -0.5806315E-01 Ec_ueg -0.8345599E-02 Delta_ex -0.6210623E-01 Delta_ec 0.1520593E-01 Delta_et -0.2033311E+00 Pxc 0.6957338E+01 Qxc -0.4084344E+01 3,-1 44 3 -1 -0.163613 2.187674 1.730204 Rho 0.4462550E-01 |GRAD(Rho)| 0.9147227E-16 GRAD(Rho)x -0.5215921E-16 GRAD(Rho)y 0.4472005E-16 GRAD(Rho)z -0.6038799E-16 Laplacian 0.1181977E+00 (-1/4)Del**2(Rho)) -0.2954942E-01 Diamond 0.7764927E-01 Metallicity 0.3273227E+01 Ellipticity 0.2106340E-01 Gb(Abramov) 0.3581994E-01 Vb(Abramov) -0.4209046E-01 Hb(Abramov) -0.6270519E-02 Ex_ueg -0.1169040E-01 Ec_ueg -0.2120019E-02 Delta_ex -0.1077547E-01 Delta_ec 0.5881187E-02 Delta_et -0.6064049E-01 Pxc 0.5514288E+01 Qxc -0.1832193E+01 3,-1 45 3 -1 1.362438 -1.053395 -1.415435 Rho 0.1111275E+00 |GRAD(Rho)| 0.7814084E-16 GRAD(Rho)x -0.7169287E-16 GRAD(Rho)y -0.2972069E-16 GRAD(Rho)z -0.9099675E-17 Laplacian 0.4820937E+00 (-1/4)Del**2(Rho)) -0.1205234E+00 Diamond 0.6912161E+00 Metallicity 0.3671564E+01 Ellipticity 0.3207584E-01 Gb(Abramov) 0.1541005E+00 Vb(Abramov) -0.1876776E+00 Hb(Abramov) -0.3357710E-01 Ex_ueg -0.3945911E-01 Ec_ueg -0.6003912E-02 Delta_ex -0.4831160E-01 Delta_ec 0.1340282E-01 Delta_et -0.1702930E+00 Pxc 0.6572232E+01 Qxc -0.3604584E+01 3,-1 46 3 -1 1.071252 -1.276017 3.330020 Rho 0.3326417E+00 |GRAD(Rho)| 0.8191321E-13 GRAD(Rho)x 0.2798692E-13 GRAD(Rho)y -0.1963239E-13 GRAD(Rho)z -0.7443840E-13 Laplacian -0.1737797E+01 (-1/4)Del**2(Rho)) 0.4344493E+00 Diamond 0.6301544E+01 Metallicity -0.6332501E+01 Ellipticity 0.1687275E-01 Gb(Abramov) 0.1688923E+00 Vb(Abramov) -0.7722338E+00 Hb(Abramov) -0.6033415E+00 Ex_ueg -0.1702240E+00 Ec_ueg -0.2107914E-01 Delta_ex 0.1759137E+00 Delta_ec 0.6025953E-01 Delta_et -0.1454731E+01 Pxc 0.8075471E+01 Qxc 0.2919267E+01 3,-1 47 3 -1 -1.382088 -2.065091 -0.432428 Rho 0.2386153E+00 |GRAD(Rho)| 0.1016593E-10 GRAD(Rho)x -0.3291419E-11 GRAD(Rho)y -0.4719468E-11 GRAD(Rho)z 0.8380892E-11 Laplacian 0.8514346E+00 (-1/4)Del**2(Rho)) -0.2128586E+00 Diamond 0.3004157E+01 Metallicity 0.7429492E+01 Ellipticity 0.3212613E-02 Gb(Abramov) 0.4054777E+00 Vb(Abramov) -0.5980967E+00 Hb(Abramov) -0.1926190E+00 Ex_ueg -0.1093074E+00 Ec_ueg -0.1434345E-01 Delta_ex -0.1027892E+00 Delta_ec 0.1897309E-01 Delta_et -0.2633357E+00 Pxc 0.7620719E+01 Qxc -0.5417632E+01 3,-1 48 3 -1 -1.453457 -2.113225 -1.928185 Rho 0.2373323E+00 |GRAD(Rho)| 0.4300646E-15 GRAD(Rho)x -0.8299568E-16 GRAD(Rho)y -0.3234175E-15 GRAD(Rho)z -0.2710505E-15 Laplacian 0.8660308E+00 (-1/4)Del**2(Rho)) -0.2165077E+00 Diamond 0.3010536E+01 Metallicity 0.7238933E+01 Ellipticity 0.1766727E-01 Gb(Abramov) 0.4055526E+00 Vb(Abramov) -0.5945975E+00 Hb(Abramov) -0.1890449E+00 Ex_ueg -0.1085244E+00 Ec_ueg -0.1425490E-01 Delta_ex -0.1042675E+00 Delta_ec 0.1908436E-01 Delta_et -0.2637663E+00 Pxc 0.7613133E+01 Qxc -0.5463505E+01 3,-1 49 3 -1 -1.436406 -0.685984 -1.343078 Rho 0.1559376E+00 |GRAD(Rho)| 0.1633887E-15 GRAD(Rho)x 0.1201974E-15 GRAD(Rho)y 0.8136937E-16 GRAD(Rho)z 0.7501663E-16 Laplacian 0.6076228E+00 (-1/4)Del**2(Rho)) -0.1519057E+00 Diamond 0.1286193E+01 Metallicity 0.5123467E+01 Ellipticity 0.2492254E-01 Gb(Abramov) 0.2309845E+00 Vb(Abramov) -0.3100632E+00 Hb(Abramov) -0.7907876E-01 Ex_ueg -0.6198972E-01 Ec_ueg -0.8824685E-02 Delta_ex -0.6584312E-01 Delta_ec 0.1520168E-01 Delta_et -0.2032718E+00 Pxc 0.7024581E+01 Qxc -0.4331305E+01 3,-1 50 3 -1 -0.511423 2.562813 1.128817 Rho 0.3052150E+00 |GRAD(Rho)| 0.3536503E-11 GRAD(Rho)x -0.2370221E-11 GRAD(Rho)y -0.2093253E-11 GRAD(Rho)z -0.1583413E-11 Laplacian -0.1512467E+01 (-1/4)Del**2(Rho)) 0.3781168E+00 Diamond 0.5120408E+01 Metallicity -0.6303817E+01 Ellipticity 0.2051053E-02 Gb(Abramov) 0.1451853E+00 Vb(Abramov) -0.6684874E+00 Hb(Abramov) -0.5233021E+00 Ex_ueg -0.1517724E+00 Ec_ueg -0.1906384E-01 Delta_ex 0.1473504E+00 Delta_ec 0.5364812E-01 Delta_et -0.1245851E+01 Pxc 0.7961270E+01 Qxc 0.2746609E+01 3,-1 51 3 -1 -0.085326 -1.709305 -1.345852 Rho 0.1667511E+00 |GRAD(Rho)| 0.8367566E-14 GRAD(Rho)x -0.8306832E-14 GRAD(Rho)y 0.4378110E-15 GRAD(Rho)z 0.9061084E-15 Laplacian 0.6518589E+00 (-1/4)Del**2(Rho)) -0.1629647E+00 Diamond 0.1489109E+01 Metallicity 0.5340404E+01 Ellipticity 0.2628552E-01 Gb(Abramov) 0.2536927E+00 Vb(Abramov) -0.3444207E+00 Hb(Abramov) -0.9072801E-01 Ex_ueg -0.6778653E-01 Ec_ueg -0.9524312E-02 Delta_ex -0.7176720E-01 Delta_ec 0.1593336E-01 Delta_et -0.2145820E+00 Pxc 0.7117209E+01 Qxc -0.4504211E+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 22 49 28 36 39 23 43 32 51 47 48 24 45 41 40 38 30 50 31 33 27 34 46 42 44 1 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 11 13 14 14 14 15 16 17 3 4 13 3 6 10 11 13 5 7 12 13 6 8 9 13 16 18 14 15 16 17 19 20 18 1.989578 1.905087 2.603829 1.907427 1.994655 1.769232 1.927118 2.441322 1.877430 1.746964 1.747604 2.537159 2.023615 1.791053 1.788990 2.660049 3.165656 1.008684 1.708144 1.774920 1.787123 1.668402 0.983107 0.983204 1.729678 1.990146 1.905437 2.608519 1.907703 1.995062 1.769235 1.928300 2.443395 1.877680 1.747000 1.747632 2.538568 2.024063 1.791101 1.789043 2.661492 3.181410 1.008814 1.708163 1.775439 1.787518 1.668440 0.983450 0.983524 1.734702 26 23 29 25 27 24 25 30 23 23 21 29 24 24 25 29 35 17 25 27 25 26 20 20 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Ta W O Ta O O O O O O O As O O O H H H -1.0137 -1.0352 2.2453 2.3355 -1.0169 2.0919 -0.8123 -0.9351 -0.9332 -0.8771 -0.8366 -0.8119 -1.0537 2.0015 -0.6910 -0.6991 -0.8928 0.2862 0.3214 0.3269 1.9402 1.9369 2.1157 2.1150 1.9405 2.1202 1.9647 1.9454 1.9460 1.9520 1.8740 1.9610 1.9330 0.9440 1.9013 1.9003 1.9618 0.5558 0.5879 0.5836 5.0414 5.0680 6.0772 6.1361 5.0439 6.1089 4.8127 4.9623 4.9593 4.8950 4.9328 4.8165 5.0897 1.5116 4.7522 4.7620 4.8963 0.1579 0.0907 0.0895 0.0320 0.0303 2.5308 3.3868 0.0324 2.6493 0.0350 0.0274 0.0279 0.0300 0.0298 0.0343 0.0311 10.5429 0.0375 0.0368 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 14.0311 14.0266 0.0000 14.0297 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 O O Ta W O Ta O O O O O O O As O O O H H H -0.980213 -1.012494 2.311481 2.400772 -0.983449 2.236135 -0.855228 -1.017264 -1.004246 -0.941570 -0.669027 -0.861409 -1.099888 2.307150 -0.578845 -0.580910 -0.919793 0.028529 0.114135 0.106134 -0.789210 -0.836684 1.865732 1.923041 -0.800908 1.827591 -0.726739 -0.929786 -0.905751 -0.831115 -0.797621 -0.747503 -0.797993 1.672672 -0.698052 -0.694702 -0.830540 0.313583 0.400290 0.383696 -0.849232 -0.887789 1.862323 1.976709 -0.825290 1.897412 -0.753076 -0.933006 -0.937995 -0.790470 -0.989525 -0.747360 -0.807732 1.692102 -0.639778 -0.601183 -0.940951 0.610481 0.347057 0.317304 -7.69507511 -1.37810267 14.77319088 16.71408139 -14.00108286 -1.26796335 3.72473986 -2.32858416 -5.34130805 16.32966702 -117.1270 140.4087 -30.6081 -138.8813 -7.6469 -153.8546 Jun19-2024 12:14:00 Nodes: 1 Procs: 1 Jun19-2024 12:14:03 Nodes: 1 Procs: 1 0 Jun19-2024 12:14:06 Nodes: 1 Procs: 1 Jun19-2024 12:14:08 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 12:14:10 Nodes: 1 Procs: 1 Jun19-2024 12:14:13 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 12:14:17 Nodes: 1 Procs: 1 Jun19-2024 12:14:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 12:14:24 Nodes: 1 Procs: 1 Jun19-2024 12:14:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 12:14:30 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -5.41274260 -5.57530732 -5.61371953 -5.61510903 -5.62567448 -5.63172154 -5.62958070 -5.63767182 -5.63951580 -5.63075686 -5.63968115 -5.64283249 -5.64156916 -5.64545619 -5.64598147 -5.64781735 -5.64920009 -5.64979416 -5.65126868 -5.65261282 -5.65283481 -5.65297494 -5.65323021 -5.65340497 -5.65369369 -5.65381423 -5.65390224 -5.65400346 -5.65406578 -5.65408998 -5.65407619 -5.65405545 -5.65405363 GEOMETRY CONVERGED