ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 17:09:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.41 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 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 17:09:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 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 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 0 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 17:09:22 Hydrogen (TZP) 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) 0.44 0.04 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 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 0 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 17:09:22 Nodes: 1 Procs: 1 Mar07-2024 17:09:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 17:09:23 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 695.5146000000002 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(-1/4)Del**2(Rho)) -0.1808667E+00 Diamond 0.1767935E+01 Metallicity 0.5263990E+01 Ellipticity 0.1903610E-01 Gb(Abramov) 0.2792580E+00 Vb(Abramov) -0.3776492E+00 Hb(Abramov) -0.9839120E-01 Ex_ueg -0.7283636E-01 Ec_ueg -0.1012711E-01 Delta_ex -0.8077217E-01 Delta_ec 0.1750564E-01 Delta_et -0.2373807E+00 Pxc 0.7192219E+01 Qxc -0.4614065E+01 3,-1 19 3 -1 -1.774491 -1.178989 -1.147200 Rho 0.1584703E+00 |GRAD(Rho)| 0.6817763E-14 GRAD(Rho)x 0.3652623E-14 GRAD(Rho)y -0.4143360E-14 GRAD(Rho)z -0.3996600E-14 Laplacian 0.6653167E+00 (-1/4)Del**2(Rho)) -0.1663292E+00 Diamond 0.1454967E+01 Metallicity 0.4806525E+01 Ellipticity 0.3237974E-01 Gb(Abramov) 0.2441303E+00 Vb(Abramov) -0.3219315E+00 Hb(Abramov) -0.7780117E-01 Ex_ueg -0.6333575E-01 Ec_ueg -0.8987922E-02 Delta_ex -0.7256018E-01 Delta_ec 0.1689379E-01 Delta_et -0.2271638E+00 Pxc 0.7046762E+01 Qxc -0.4295080E+01 3,-1 20 3 -1 1.332067 1.109252 0.271355 Rho 0.2630191E+00 |GRAD(Rho)| 0.6518061E-15 GRAD(Rho)x -0.5748440E-15 GRAD(Rho)y 0.3065040E-15 GRAD(Rho)z -0.2146720E-16 Laplacian 0.9124137E+00 (-1/4)Del**2(Rho)) -0.2281034E+00 Diamond 0.3643656E+01 Metallicity 0.8154554E+01 Ellipticity 0.1334747E-01 Gb(Abramov) 0.4620826E+00 Vb(Abramov) -0.6960617E+00 Hb(Abramov) -0.2339791E+00 Ex_ueg -0.1244614E+00 Ec_ueg -0.1604486E-01 Delta_ex -0.1131116E+00 Delta_ec 0.1994399E-01 Delta_et -0.2784840E+00 Pxc 0.7757091E+01 Qxc -0.5671463E+01 3,-1 21 3 -1 1.298375 1.512076 -1.155805 Rho 0.2625937E+00 |GRAD(Rho)| 0.1948544E-15 GRAD(Rho)x -0.1059808E-15 GRAD(Rho)y -0.5290907E-16 GRAD(Rho)z -0.1547157E-15 Laplacian 0.9128965E+00 (-1/4)Del**2(Rho)) -0.2282241E+00 Diamond 0.3631480E+01 Metallicity 0.8128283E+01 Ellipticity 0.1488158E-01 Gb(Abramov) 0.4613278E+00 Vb(Abramov) -0.6944315E+00 Hb(Abramov) -0.2331037E+00 Ex_ueg -0.1241931E+00 Ec_ueg -0.1601492E-01 Delta_ex -0.1130902E+00 Delta_ec 0.1990544E-01 Delta_et -0.2776513E+00 Pxc 0.7754837E+01 Qxc -0.5681370E+01 3,-1 22 3 -1 -1.043203 -2.632421 -0.762227 Rho 0.1891091E+00 |GRAD(Rho)| 0.3020566E-15 GRAD(Rho)x 0.8319558E-17 GRAD(Rho)y 0.2522396E-15 GRAD(Rho)z -0.1659642E-15 Laplacian 0.7131671E+00 (-1/4)Del**2(Rho)) -0.1782918E+00 Diamond 0.1941750E+01 Metallicity 0.6020176E+01 Ellipticity 0.1307889E+00 Gb(Abramov) 0.2977525E+00 Vb(Abramov) -0.4172132E+00 Hb(Abramov) -0.1194607E+00 Ex_ueg -0.8016810E-01 Ec_ueg -0.1099252E-01 Delta_ex -0.8138628E-01 Delta_ec 0.1747490E-01 Delta_et -0.2404302E+00 Pxc 0.7292968E+01 Qxc -0.4657325E+01 3,-1 23 3 -1 -1.026530 -2.108941 -2.184177 Rho 0.2749566E+00 |GRAD(Rho)| 0.4465181E-15 GRAD(Rho)x 0.1156335E-15 GRAD(Rho)y 0.1830133E-15 GRAD(Rho)z 0.3905296E-15 Laplacian 0.9465260E+00 (-1/4)Del**2(Rho)) -0.2366315E+00 Diamond 0.3969021E+01 Metallicity 0.8464231E+01 Ellipticity 0.4234907E-02 Gb(Abramov) 0.4915716E+00 Vb(Abramov) -0.7465117E+00 Hb(Abramov) -0.2549401E+00 Ex_ueg -0.1320496E+00 Ec_ueg -0.1688901E-01 Delta_ex -0.1186406E+00 Delta_ec 0.2025882E-01 Delta_et -0.2822530E+00 Pxc 0.7818674E+01 Qxc -0.5856245E+01 3,-1 24 3 -1 0.631859 0.075143 -0.784445 Rho 0.1336144E+00 |GRAD(Rho)| 0.2230730E-14 GRAD(Rho)x 0.4536573E-15 GRAD(Rho)y 0.2109044E-14 GRAD(Rho)z 0.5677018E-15 Laplacian 0.5793459E+00 (-1/4)Del**2(Rho)) -0.1448365E+00 Diamond 0.1029190E+01 Metallicity 0.4153659E+01 Ellipticity 0.2384113E-01 Gb(Abramov) 0.1968246E+00 Vb(Abramov) -0.2488126E+00 Hb(Abramov) -0.5198807E-01 Ex_ueg -0.5044943E-01 Ec_ueg -0.7403005E-02 Delta_ex -0.6057208E-01 Delta_ec 0.1527565E-01 Delta_et -0.2001807E+00 Pxc 0.6814724E+01 Qxc -0.3965271E+01 3,-1 25 3 -1 -0.215605 -1.257357 -1.160701 Rho 0.1778754E+00 |GRAD(Rho)| 0.2626137E-15 GRAD(Rho)x 0.1562335E-15 GRAD(Rho)y 0.2069471E-15 GRAD(Rho)z 0.4159271E-16 Laplacian 0.7369667E+00 (-1/4)Del**2(Rho)) -0.1842417E+00 Diamond 0.1833497E+01 Metallicity 0.5260478E+01 Ellipticity 0.2309122E-01 Gb(Abramov) 0.2843610E+00 Vb(Abramov) -0.3844803E+00 Hb(Abramov) -0.1001193E+00 Ex_ueg -0.7388217E-01 Ec_ueg -0.1025123E-01 Delta_ex -0.8257466E-01 Delta_ec 0.1791403E-01 Delta_et -0.2435848E+00 Pxc 0.7207153E+01 Qxc -0.4609497E+01 3,-1 26 3 -1 -3.084728 1.625911 -1.129205 Rho 0.2771379E+00 |GRAD(Rho)| 0.3486205E-15 GRAD(Rho)x 0.2524565E-15 GRAD(Rho)y -0.9942134E-16 GRAD(Rho)z 0.2189004E-15 Laplacian 0.9645087E+00 (-1/4)Del**2(Rho)) -0.2411272E+00 Diamond 0.4103536E+01 Metallicity 0.8416541E+01 Ellipticity 0.2005286E-02 Gb(Abramov) 0.4989943E+00 Vb(Abramov) -0.7568613E+00 Hb(Abramov) -0.2578671E+00 Ex_ueg -0.1334483E+00 Ec_ueg -0.1704411E-01 Delta_ex -0.1212376E+00 Delta_ec 0.2075209E-01 Delta_et -0.2899601E+00 Pxc 0.7829586E+01 Qxc -0.5842188E+01 3,-1 27 3 -1 -3.211360 1.276249 0.354180 Rho 0.1919393E+00 |GRAD(Rho)| 0.8077016E-15 GRAD(Rho)x 0.4512720E-15 GRAD(Rho)y -0.1272650E-15 GRAD(Rho)z -0.6576770E-15 Laplacian 0.7359534E+00 (-1/4)Del**2(Rho)) -0.1839883E+00 Diamond 0.2044371E+01 Metallicity 0.5980020E+01 Ellipticity 0.1095856E+00 Gb(Abramov) 0.3060345E+00 Vb(Abramov) -0.4280808E+00 Hb(Abramov) -0.1220462E+00 Ex_ueg -0.8177179E-01 Ec_ueg -0.1118041E-01 Delta_ex -0.8433436E-01 Delta_ec 0.1801998E-01 Delta_et -0.2484868E+00 Pxc 0.7313845E+01 Qxc -0.4680047E+01 3,-1 28 3 -1 -4.295273 1.746490 1.142742 Rho 0.3198235E+00 |GRAD(Rho)| 0.4658368E-13 GRAD(Rho)x 0.9915161E-14 GRAD(Rho)y -0.7081094E-14 GRAD(Rho)z -0.4496206E-13 Laplacian -0.1827131E+01 (-1/4)Del**2(Rho)) 0.4567828E+00 Diamond 0.6345337E+01 Metallicity -0.5641059E+01 Ellipticity 0.3969870E-02 Gb(Abramov) 0.1249346E+00 Vb(Abramov) -0.7066520E+00 Hb(Abramov) -0.5817174E+00 Ex_ueg -0.1615346E+00 Ec_ueg -0.2013202E-01 Delta_ex 0.1820421E+00 Delta_ec 0.6351387E-01 Delta_et -0.1508188E+01 Pxc 0.8023765E+01 Qxc 0.2866179E+01 3,-1 29 3 -1 -0.999322 -3.351042 0.433550 Rho 0.3183222E+00 |GRAD(Rho)| 0.3611333E-15 GRAD(Rho)x 0.5067046E-16 GRAD(Rho)y -0.3398159E-15 GRAD(Rho)z -0.1112425E-15 Laplacian -0.1789861E+01 (-1/4)Del**2(Rho)) 0.4474652E+00 Diamond 0.6169434E+01 Metallicity -0.5713541E+01 Ellipticity 0.5782174E-02 Gb(Abramov) 0.1277917E+00 Vb(Abramov) -0.7030486E+00 Hb(Abramov) -0.5752569E+00 Ex_ueg -0.1605243E+00 Ec_ueg -0.2002169E-01 Delta_ex 0.1780417E+00 Delta_ec 0.6214367E-01 Delta_et -0.1473069E+01 Pxc 0.8017521E+01 Qxc 0.2865001E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 19 18 15 26 27 25 22 23 24 21 20 29 28 1 1 2 2 3 3 4 4 4 5 6 6 7 11 3 4 3 6 10 11 5 7 12 6 8 9 13 14 1.890941 1.885010 1.846697 1.944060 1.690232 1.823110 1.842178 1.831749 1.693499 1.947221 1.710968 1.710299 0.988708 0.987077 1.891184 1.885257 1.846947 1.944322 1.690237 1.824819 1.842415 1.833241 1.693509 1.947467 1.711075 1.710426 0.989105 0.987406 23 23 22 23 21 23 22 22 21 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O W W O W O O O O O O H H -0.9532 -0.9507 2.7054 2.6815 -0.9524 2.5192 -0.6441 -0.6575 -0.6558 -0.5986 -0.6289 -0.5934 0.3676 0.3610 1.9465 1.9468 2.0410 2.0526 1.9477 2.0567 1.8964 1.9856 1.9861 1.9982 1.8958 1.9970 0.5477 0.5538 4.9708 4.9668 6.0515 6.0524 4.9679 6.0787 4.7112 4.6301 4.6278 4.5540 4.6990 4.5511 0.0846 0.0852 0.0359 0.0370 3.1760 3.1875 0.0369 3.3200 0.0365 0.0419 0.0420 0.0464 0.0342 0.0454 0.0000 0.0000 0.0000 0.0000 14.0261 14.0261 0.0000 14.0253 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 O O W W O W O O O O O O H H -0.855067 -0.860726 2.568169 2.562462 -0.859454 2.488122 -0.437336 -0.682747 -0.679200 -0.605566 -0.429781 -0.608368 0.195288 0.204204 -0.623907 -0.648975 2.022839 2.015300 -0.651841 1.996423 -0.546987 -0.533704 -0.526838 -0.453300 -0.556846 -0.437159 0.457591 0.487403 -0.417748 -0.624997 1.418805 1.542012 -0.646970 2.161607 -0.382661 -0.545936 -0.527559 -0.255929 -0.357667 -0.292696 0.451090 0.478649 -18.37517820 -2.54934257 -0.79139206 18.56805382 28.48381232 -15.88557667 -6.12639423 1.15275714 2.57161880 -29.63656946 -95.4153 78.1562 0.7181 -70.0302 -10.6097 -97.1808 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 0 Mar07-2024 17:09:19 Nodes: 1 Procs: 1 Mar07-2024 17:09:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 17:09:22 Nodes: 1 Procs: 1 Mar07-2024 17:09:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 17:09:23 Nodes: 1 Procs: 24 *** (NO TITLE) *** 2 -3.56969639 -3.57047054 -3.57069701 -3.57105519 -3.57114298 -3.57142423 -3.57137119 -3.57132931 GEOMETRY CONVERGED