ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:34:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.39 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 18:34:41 Nodes: 1 Procs: 1 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:34:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 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 18:34:41 Nodes: 1 Procs: 1 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 0 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:34:42 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) 1.34 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 0 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Mar07-2024 18:34:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:34:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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74 8 8 8 8 8 8 8 8 8 8 1 1 2.754177 2.004881 12.336321 3.788967 5.226316 10.908162 4.412204 8.394322 12.794048 3.067225 5.650935 9.394629 5.403273 4.718887 10.556127 4.327560 1.287171 12.264538 2.286398 2.081714 13.999093 3.843898 6.751502 12.017742 4.152626 9.688862 11.674001 6.241376 8.436262 13.239636 3.439753 8.700713 14.190543 2.815373 3.780755 11.643407 1.600327 0.863007 11.379706 0.685200 0.750423 11.715436 6.494340 8.188346 14.155204 1 3 -3 2.754177 2.004881 12.336321 Rho 0.4361416E+07 3,-3 2 3 -3 3.788967 5.226316 10.908162 Rho 0.4361415E+07 3,-3 3 3 -3 4.412204 8.394322 12.794048 Rho 0.4361416E+07 3,-3 4 3 -3 3.067225 5.650935 9.394629 Rho 0.3193874E+03 3,-3 5 3 -3 5.403273 4.718887 10.556127 Rho 0.3193921E+03 3,-3 6 3 -3 4.327560 1.287171 12.264538 Rho 0.3193773E+03 3,-3 7 3 -3 2.286398 2.081714 13.999093 Rho 0.3193844E+03 3,-3 8 3 -3 3.843898 6.751502 12.017742 Rho 0.3187305E+03 3,-3 9 3 -3 4.152626 9.688862 11.674001 Rho 0.3193744E+03 3,-3 10 3 -3 6.241376 8.436262 13.239636 Rho 0.3187187E+03 3,-3 11 3 -3 3.439753 8.700713 14.190543 Rho 0.3193852E+03 3,-3 12 3 -3 2.815373 3.780755 11.643407 Rho 0.3187711E+03 3,-3 13 3 -3 1.600327 0.863007 11.379706 Rho 0.3187140E+03 3,-3 14 3 -3 0.685200 0.750423 11.715436 Rho 0.4520884E+00 3,-3 15 3 -3 6.494340 8.188346 14.155204 Rho 0.4515644E+00 3,-3 16 3 -1 3.823762 6.044093 11.494585 Rho 0.1557876E+00 |GRAD(Rho)| 0.5090716E-13 GRAD(Rho)x -0.2382688E-14 GRAD(Rho)y -0.4211906E-13 GRAD(Rho)z -0.2849291E-13 Laplacian 0.6776317E+00 (-1/4)Del**2(Rho)) -0.1694079E+00 Diamond 0.1446491E+01 Metallicity 0.4586777E+01 Ellipticity 0.1020074E-01 Gb(Abramov) 0.2424447E+00 Vb(Abramov) -0.3154814E+00 Hb(Abramov) -0.7303675E-01 Ex_ueg -0.6191020E-01 Ec_ueg -0.8815027E-02 Delta_ex -0.7354228E-01 Delta_ec 0.1719002E-01 Delta_et -0.2303997E+00 Pxc 0.7023257E+01 Qxc -0.4278195E+01 3,-1 17 3 -1 4.664939 4.951412 10.714501 Rho 0.2500106E+00 |GRAD(Rho)| 0.2154071E-14 GRAD(Rho)x 0.1199670E-14 GRAD(Rho)y 0.1213060E-14 GRAD(Rho)z -0.1315029E-14 Laplacian 0.8921095E+00 (-1/4)Del**2(Rho)) -0.2230274E+00 Diamond 0.3335973E+01 Metallicity 0.7664064E+01 Ellipticity 0.1185018E-01 Gb(Abramov) 0.4335676E+00 Vb(Abramov) -0.6441078E+00 Hb(Abramov) -0.2105402E+00 Ex_ueg -0.1163223E+00 Ec_ueg -0.1513386E-01 Delta_ex -0.1090538E+00 Delta_ec 0.1966340E-01 Delta_et -0.2735988E+00 Pxc 0.7686228E+01 Qxc -0.5546031E+01 3,-1 18 3 -1 2.118797 1.401233 11.847668 Rho 0.1652844E+00 |GRAD(Rho)| 0.5455669E-15 GRAD(Rho)x -0.1024029E-15 GRAD(Rho)y -0.3454268E-15 GRAD(Rho)z -0.4096793E-15 Laplacian 0.6381506E+00 (-1/4)Del**2(Rho)) -0.1595376E+00 Diamond 0.1480185E+01 Metallicity 0.5375387E+01 Ellipticity 0.1056167E+00 Gb(Abramov) 0.2492878E+00 Vb(Abramov) -0.3390380E+00 Hb(Abramov) -0.8975020E-01 Ex_ueg -0.6699270E-01 Ec_ueg -0.9429009E-02 Delta_ex -0.7043384E-01 Delta_ec 0.1622415E-01 Delta_et -0.2198521E+00 Pxc 0.7104957E+01 Qxc -0.4341296E+01 3,-1 19 3 -1 2.502683 2.045714 13.239381 Rho 0.2493815E+00 |GRAD(Rho)| 0.1121030E-14 GRAD(Rho)x -0.2768781E-15 GRAD(Rho)y -0.9012431E-17 GRAD(Rho)z 0.1086262E-14 Laplacian 0.8934873E+00 (-1/4)Del**2(Rho)) -0.2233718E+00 Diamond 0.3331768E+01 Metallicity 0.7620181E+01 Ellipticity 0.1386532E-01 Gb(Abramov) 0.4326035E+00 Vb(Abramov) -0.6418352E+00 Hb(Abramov) -0.2092317E+00 Ex_ueg -0.1159322E+00 Ec_ueg -0.1509004E-01 Delta_ex -0.1091540E+00 Delta_ec 0.1971557E-01 Delta_et -0.2743372E+00 Pxc 0.7682697E+01 Qxc -0.5536438E+01 3,-1 20 3 -1 3.399394 5.456189 10.085431 Rho 0.2492596E+00 |GRAD(Rho)| 0.2634159E-14 GRAD(Rho)x 0.8134769E-15 GRAD(Rho)y -0.5946307E-15 GRAD(Rho)z 0.2433817E-14 Laplacian 0.8861871E+00 (-1/4)Del**2(Rho)) -0.2215468E+00 Diamond 0.3296806E+01 Metallicity 0.7676696E+01 Ellipticity 0.1246629E-01 Gb(Abramov) 0.4311557E+00 Vb(Abramov) -0.6407647E+00 Hb(Abramov) -0.2096090E+00 Ex_ueg -0.1158567E+00 Ec_ueg -0.1508155E-01 Delta_ex -0.1082190E+00 Delta_ec 0.1950499E-01 Delta_et -0.2711632E+00 Pxc 0.7682012E+01 Qxc -0.5548271E+01 3,-1 21 3 -1 4.269719 9.097811 12.188039 Rho 0.2480434E+00 |GRAD(Rho)| 0.1077698E-14 GRAD(Rho)x -0.3422420E-15 GRAD(Rho)y 0.4481008E-15 GRAD(Rho)z -0.9184277E-15 Laplacian 0.8831965E+00 (-1/4)Del**2(Rho)) -0.2207991E+00 Diamond 0.3260700E+01 Metallicity 0.7640152E+01 Ellipticity 0.1498427E-01 Gb(Abramov) 0.4283559E+00 Vb(Abramov) -0.6359127E+00 Hb(Abramov) -0.2075568E+00 Ex_ueg -0.1151035E+00 Ec_ueg -0.1499690E-01 Delta_ex -0.1076867E+00 Delta_ec 0.1941603E-01 Delta_et -0.2696533E+00 Pxc 0.7675154E+01 Qxc -0.5546281E+01 3,-1 22 3 -1 3.280133 4.448220 11.299608 Rho 0.1554056E+00 |GRAD(Rho)| 0.1284638E-13 GRAD(Rho)x 0.6027351E-14 GRAD(Rho)y 0.1035278E-13 GRAD(Rho)z -0.4639016E-14 Laplacian 0.6613189E+00 (-1/4)Del**2(Rho)) -0.1653297E+00 Diamond 0.1407157E+01 Metallicity 0.4680727E+01 Ellipticity 0.1303390E-01 Gb(Abramov) 0.2391971E+00 Vb(Abramov) -0.3130644E+00 Hb(Abramov) -0.7386732E-01 Ex_ueg -0.6170788E-01 Ec_ueg -0.8790444E-02 Delta_ex -0.7172507E-01 Delta_ec 0.1678045E-01 Delta_et -0.2248210E+00 Pxc 0.7019882E+01 Qxc -0.4274322E+01 3,-1 23 3 -1 5.379367 8.409639 13.059200 Rho 0.1656839E+00 |GRAD(Rho)| 0.1606126E-13 GRAD(Rho)x 0.4098908E-14 GRAD(Rho)y -0.1123222E-13 GRAD(Rho)z 0.1072382E-13 Laplacian 0.6411978E+00 (-1/4)Del**2(Rho)) -0.1602994E+00 Diamond 0.1493360E+01 Metallicity 0.5371410E+01 Ellipticity 0.1035492E+00 Gb(Abramov) 0.2503720E+00 Vb(Abramov) -0.3404445E+00 Hb(Abramov) -0.9007254E-01 Ex_ueg -0.6720870E-01 Ec_ueg -0.9454956E-02 Delta_ex -0.7082811E-01 Delta_ec 0.1631953E-01 Delta_et -0.2212855E+00 Pxc 0.7108304E+01 Qxc -0.4340082E+01 3,-1 24 3 -1 3.607828 1.615050 12.299956 Rho 0.2483264E+00 |GRAD(Rho)| 0.4285745E-15 GRAD(Rho)x -0.3778445E-15 GRAD(Rho)y -0.9101877E-16 GRAD(Rho)z -0.1806247E-15 Laplacian 0.8858403E+00 (-1/4)Del**2(Rho)) -0.2214601E+00 Diamond 0.3276946E+01 Metallicity 0.7631839E+01 Ellipticity 0.1511111E-01 Gb(Abramov) 0.4293313E+00 Vb(Abramov) -0.6372026E+00 Hb(Abramov) -0.2078713E+00 Ex_ueg -0.1152787E+00 Ec_ueg -0.1501659E-01 Delta_ex -0.1080515E+00 Delta_ec 0.1948557E-01 Delta_et -0.2707105E+00 Pxc 0.7676753E+01 Qxc -0.5545204E+01 3,-1 25 3 -1 0.889127 0.777934 11.643706 Rho 0.3295106E+00 |GRAD(Rho)| 0.3173985E-13 GRAD(Rho)x 0.3675782E-14 GRAD(Rho)y 0.3098969E-13 GRAD(Rho)z 0.5791858E-14 Laplacian -0.1765728E+01 (-1/4)Del**2(Rho)) 0.4414320E+00 Diamond 0.6355152E+01 Metallicity -0.6134864E+01 Ellipticity 0.2612706E-02 Gb(Abramov) 0.1570662E+00 Vb(Abramov) -0.7555645E+00 Hb(Abramov) -0.5984982E+00 Ex_ueg -0.1680909E+00 Ec_ueg -0.2084693E-01 Delta_ex 0.1779955E+00 Delta_ec 0.6137881E-01 Delta_et -0.1475456E+01 Pxc 0.8063102E+01 Qxc 0.2899950E+01 3,-1 26 3 -1 4.116143 7.519434 12.375390 Rho 0.1490501E+00 |GRAD(Rho)| 0.4290450E-15 GRAD(Rho)x -0.1414748E-15 GRAD(Rho)y -0.3489776E-15 GRAD(Rho)z -0.2056189E-15 Laplacian 0.6511834E+00 (-1/4)Del**2(Rho)) -0.1627958E+00 Diamond 0.1323259E+01 Metallicity 0.4434013E+01 Ellipticity 0.1765905E-01 Gb(Abramov) 0.2288370E+00 Vb(Abramov) -0.2948783E+00 Hb(Abramov) -0.6604120E-01 Ex_ueg -0.5836620E-01 Ec_ueg -0.8382734E-02 Delta_ex -0.6995917E-01 Delta_ec 0.1679322E-01 Delta_et -0.2239128E+00 Pxc 0.6962668E+01 Qxc -0.4165919E+01 3,-1 27 3 -1 6.434482 8.242683 13.952800 Rho 0.3290734E+00 |GRAD(Rho)| 0.2366253E-14 GRAD(Rho)x 0.2102673E-14 GRAD(Rho)y -0.9929873E-16 GRAD(Rho)z 0.1080767E-14 Laplacian -0.1763035E+01 (-1/4)Del**2(Rho)) 0.4407587E+00 Diamond 0.6339098E+01 Metallicity -0.6130657E+01 Ellipticity 0.2845973E-02 Gb(Abramov) 0.1565176E+00 Vb(Abramov) -0.7537938E+00 Hb(Abramov) -0.5972762E+00 Ex_ueg -0.1677936E+00 Ec_ueg -0.2081455E-01 Delta_ex 0.1776186E+00 Delta_ec 0.6130828E-01 Delta_et -0.1472872E+01 Pxc 0.8061362E+01 Qxc 0.2897138E+01 3,-1 28 3 -1 2.798731 2.949290 11.965462 Rho 0.1488257E+00 |GRAD(Rho)| 0.7256598E-13 GRAD(Rho)x -0.5786412E-14 GRAD(Rho)y -0.6711041E-13 GRAD(Rho)z 0.2699135E-13 Laplacian 0.6395601E+00 (-1/4)Del**2(Rho)) -0.1598900E+00 Diamond 0.1295128E+01 Metallicity 0.4503272E+01 Ellipticity 0.1382982E-01 Gb(Abramov) 0.2265981E+00 Vb(Abramov) -0.2933061E+00 Hb(Abramov) -0.6670805E-01 Ex_ueg -0.5824905E-01 Ec_ueg -0.8368382E-02 Delta_ex -0.6866334E-01 Delta_ec 0.1646074E-01 Delta_et -0.2193449E+00 Pxc 0.6960611E+01 Qxc -0.4171340E+01 3,-1 29 3 -1 3.883434 8.562705 13.550720 Rho 0.2493640E+00 |GRAD(Rho)| 0.2430820E-14 GRAD(Rho)x 0.1631291E-14 GRAD(Rho)y 0.1698403E-15 GRAD(Rho)z -0.1794138E-14 Laplacian 0.8926296E+00 (-1/4)Del**2(Rho)) -0.2231574E+00 Diamond 0.3327219E+01 Metallicity 0.7626607E+01 Ellipticity 0.1394082E-01 Gb(Abramov) 0.4324272E+00 Vb(Abramov) -0.6416971E+00 Hb(Abramov) -0.2092698E+00 Ex_ueg -0.1159213E+00 Ec_ueg -0.1508882E-01 Delta_ex -0.1090418E+00 Delta_ec 0.1968741E-01 Delta_et -0.2739006E+00 Pxc 0.7682598E+01 Qxc -0.5538657E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 24 19 28 18 20 17 16 22 26 21 23 29 27 25 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.730836 1.729026 1.907250 1.884239 1.729738 1.728409 1.886897 1.891592 1.903807 1.731392 1.883130 1.729085 0.981691 0.981248 1.730908 1.729095 1.907456 1.885501 1.729804 1.728475 1.887008 1.891813 1.903909 1.731465 1.884374 1.729157 0.981923 0.981477 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O H H 2.4616 2.5094 2.4566 -0.7567 -0.7551 -0.7626 -0.7614 -1.0302 -0.7626 -0.7538 -0.7600 -1.0272 -0.7551 0.3472 0.3500 2.0875 2.0643 2.0864 1.9752 1.9755 1.9737 1.9739 1.9301 1.9731 1.8892 1.9738 1.9340 1.8884 0.5602 0.5585 6.1068 6.0936 6.1072 4.7433 4.7410 4.7511 4.7491 5.0716 4.7519 4.8312 4.7478 5.0632 4.8335 0.0926 0.0915 3.3187 3.3067 3.3243 0.0383 0.0385 0.0378 0.0384 0.0285 0.0377 0.0334 0.0384 0.0301 0.0332 0.0000 0.0000 14.0255 14.0260 14.0256 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 W W W O O O O O O O O O O H H 2.454657 2.463426 2.457199 -0.780334 -0.780472 -0.790118 -0.784100 -0.949713 -0.790405 -0.532367 -0.782877 -0.942257 -0.533337 0.144904 0.145794 1.951763 1.972754 1.950065 -0.658125 -0.658857 -0.656143 -0.665690 -0.689917 -0.656787 -0.698559 -0.663549 -0.696130 -0.698012 0.433564 0.433622 -1.783335 1.932840 1.681877 -0.655124 -0.626847 0.269270 0.284685 -0.663522 -0.601517 -0.614252 -0.578437 0.321955 0.141498 0.476943 0.413964 -2.26403504 -2.45922267 2.82134084 4.37419649 -5.41440457 5.74498070 -4.32642027 -54.82612863 -5.04101824 60.24053320 -94.8910 102.7684 -31.0447 -91.5472 -1.7849 -116.4995 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 Mar07-2024 18:34:41 Nodes: 1 Procs: 1 0 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 18:34:42 Nodes: 1 Procs: 1 Mar07-2024 18:34:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 18:34:45 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.27965433 -4.28040636 -4.28071799 -4.28091403 -4.28101834 -4.28110144 -4.28117956 -4.28120710 -4.28126200 -4.28126973 -4.28127935 GEOMETRY CONVERGED