ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:06:22 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 18:06:22 Nodes: 1 Procs: 1 Mar07-2024 18:06:22 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:06:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 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 18:06:22 Nodes: 1 Procs: 1 Mar07-2024 18:06:22 Nodes: 1 Procs: 1 0 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:06:23 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) 1.32 0.05 1.41 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 18:06:22 Nodes: 1 Procs: 1 Mar07-2024 18:06:22 Nodes: 1 Procs: 1 0 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Mar07-2024 18:06:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 18:06:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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Rho 0.3192319E+03 3,-3 12 3 -3 2.913249 3.735395 11.696329 Rho 0.3187577E+03 3,-3 13 3 -3 1.442514 0.963635 11.340671 Rho 0.3187123E+03 3,-3 14 3 -3 0.536355 0.930846 11.715859 Rho 0.4525138E+00 3,-3 15 3 -1 3.560912 1.484388 12.177871 Rho 0.2475160E+00 |GRAD(Rho)| 0.7656502E-13 GRAD(Rho)x -0.6655147E-13 GRAD(Rho)y 0.3705982E-13 GRAD(Rho)z 0.7724859E-14 Laplacian 0.8835763E+00 (-1/4)Del**2(Rho)) -0.2208941E+00 Diamond 0.3255307E+01 Metallicity 0.7609821E+01 Ellipticity 0.1495790E-01 Gb(Abramov) 0.4274234E+00 Vb(Abramov) -0.6339528E+00 Hb(Abramov) -0.2065294E+00 Ex_ueg -0.1147773E+00 Ec_ueg -0.1496022E-01 Delta_ex -0.1076809E+00 Delta_ec 0.1945098E-01 Delta_et -0.2701876E+00 Pxc 0.7672168E+01 Qxc -0.5536016E+01 3,-1 16 3 -1 3.929314 8.638795 13.622001 Rho 0.2275810E+00 |GRAD(Rho)| 0.8382407E-15 GRAD(Rho)x -0.1449578E-15 GRAD(Rho)y 0.6552240E-15 GRAD(Rho)z 0.5023109E-15 Laplacian 0.8279871E+00 (-1/4)Del**2(Rho)) -0.2069968E+00 Diamond 0.2745813E+01 Metallicity 0.7060190E+01 Ellipticity 0.1381724E-01 Gb(Abramov) 0.3815706E+00 Vb(Abramov) -0.5561444E+00 Hb(Abramov) -0.1745738E+00 Ex_ueg -0.1026203E+00 Ec_ueg -0.1358485E-01 Delta_ex -0.9865649E-01 Delta_ec 0.1856582E-01 Delta_et -0.2565592E+00 Pxc 0.7554022E+01 Qxc -0.5313878E+01 3,-1 17 3 -1 5.274796 8.521531 12.866706 Rho 0.2282032E+00 |GRAD(Rho)| 0.7957252E-15 GRAD(Rho)x 0.6965999E-15 GRAD(Rho)y -0.8794912E-16 GRAD(Rho)z 0.3744224E-15 Laplacian 0.8318170E+00 (-1/4)Del**2(Rho)) -0.2079542E+00 Diamond 0.2770386E+01 Metallicity 0.7059732E+01 Ellipticity 0.1312064E-01 Gb(Abramov) 0.3833197E+00 Vb(Abramov) -0.5586852E+00 Hb(Abramov) -0.1753655E+00 Ex_ueg -0.1029945E+00 Ec_ueg -0.1362745E-01 Delta_ex -0.9919903E-01 Delta_ec 0.1866538E-01 Delta_et -0.2580862E+00 Pxc 0.7557872E+01 Qxc -0.5314599E+01 3,-1 18 3 -1 3.396648 4.415053 11.386754 Rho 0.1503690E+00 |GRAD(Rho)| 0.7017299E-15 GRAD(Rho)x -0.5740444E-15 GRAD(Rho)y -0.3880902E-15 GRAD(Rho)z 0.1108326E-15 Laplacian 0.6455516E+00 (-1/4)Del**2(Rho)) -0.1613879E+00 Diamond 0.1319710E+01 Metallicity 0.4538854E+01 Ellipticity 0.1369963E-01 Gb(Abramov) 0.2296780E+00 Vb(Abramov) -0.2979680E+00 Hb(Abramov) -0.6829006E-01 Ex_ueg -0.5905585E-01 Ec_ueg -0.8467142E-02 Delta_ex -0.6944384E-01 Delta_ec 0.1650444E-01 Delta_et -0.2200949E+00 Pxc 0.6974709E+01 Qxc -0.4207585E+01 3,-1 19 3 -1 4.833377 4.966341 10.959463 Rho 0.2465312E+00 |GRAD(Rho)| 0.1584025E-13 GRAD(Rho)x 0.1846179E-14 GRAD(Rho)y -0.2468132E-14 GRAD(Rho)z 0.1553748E-13 Laplacian 0.8836404E+00 (-1/4)Del**2(Rho)) -0.2209101E+00 Diamond 0.3247023E+01 Metallicity 0.7558878E+01 Ellipticity 0.1123184E-01 Gb(Abramov) 0.4255788E+00 Vb(Abramov) -0.6302476E+00 Hb(Abramov) -0.2046687E+00 Ex_ueg -0.1141688E+00 Ec_ueg -0.1489176E-01 Delta_ex -0.1076127E+00 Delta_ec 0.1954045E-01 Delta_et -0.2716937E+00 Pxc 0.7666576E+01 Qxc -0.5507175E+01 3,-1 20 3 -1 3.851658 6.018477 11.602454 Rho 0.1696490E+00 |GRAD(Rho)| 0.9376614E-15 GRAD(Rho)x -0.1841484E-15 GRAD(Rho)y 0.9024628E-15 GRAD(Rho)z -0.1756679E-15 Laplacian 0.7152501E+00 (-1/4)Del**2(Rho)) -0.1788125E+00 Diamond 0.1676439E+01 Metallicity 0.5008881E+01 Ellipticity 0.5730421E-02 Gb(Abramov) 0.2684835E+00 Vb(Abramov) -0.3581544E+00 Hb(Abramov) -0.8967094E-01 Ex_ueg -0.6936176E-01 Ec_ueg -0.9712980E-02 Delta_ex -0.7915694E-01 Delta_ec 0.1753125E-01 Delta_et -0.2369220E+00 Pxc 0.7141141E+01 Qxc -0.4515192E+01 3,-1 21 3 -1 4.038077 7.542684 12.412958 Rho 0.1277777E+00 |GRAD(Rho)| 0.2936759E-09 GRAD(Rho)x 0.8171365E-10 GRAD(Rho)y 0.2633145E-09 GRAD(Rho)z 0.1011627E-09 Laplacian 0.5688658E+00 (-1/4)Del**2(Rho)) -0.1422165E+00 Diamond 0.9625475E+00 Metallicity 0.3926707E+01 Ellipticity 0.1391234E-01 Gb(Abramov) 0.1878847E+00 Vb(Abramov) -0.2335529E+00 Hb(Abramov) -0.4566823E-01 Ex_ueg -0.4753263E-01 Ec_ueg -0.7036537E-02 Delta_ex -0.5889929E-01 Delta_ec 0.1526500E-01 Delta_et -0.1987733E+00 Pxc 0.6755117E+01 Qxc -0.3858453E+01 3,-1 22 3 -1 2.033288 1.425968 11.807158 Rho 0.1641630E+00 |GRAD(Rho)| 0.3443846E-15 GRAD(Rho)x -0.2725142E-15 GRAD(Rho)y -0.1357963E-15 GRAD(Rho)z 0.1609227E-15 Laplacian 0.6335649E+00 (-1/4)Del**2(Rho)) -0.1583912E+00 Diamond 0.1456768E+01 Metallicity 0.5353206E+01 Ellipticity 0.1056375E+00 Gb(Abramov) 0.2469110E+00 Vb(Abramov) -0.3354307E+00 Hb(Abramov) -0.8851975E-01 Ex_ueg -0.6638734E-01 Ec_ueg -0.9356228E-02 Delta_ex -0.6980276E-01 Delta_ec 0.1612242E-01 Delta_et -0.2182482E+00 Pxc 0.7095525E+01 Qxc -0.4329546E+01 3,-1 23 3 -1 2.552414 1.944017 13.210323 Rho 0.2483569E+00 |GRAD(Rho)| 0.6246691E-15 GRAD(Rho)x 0.1072276E-15 GRAD(Rho)y 0.7822053E-16 GRAD(Rho)z -0.6104058E-15 Laplacian 0.8906101E+00 (-1/4)Del**2(Rho)) -0.2226525E+00 Diamond 0.3303644E+01 Metallicity 0.7592517E+01 Ellipticity 0.1369841E-01 Gb(Abramov) 0.4301839E+00 Vb(Abramov) -0.6377152E+00 Hb(Abramov) -0.2075314E+00 Ex_ueg -0.1152975E+00 Ec_ueg -0.1501871E-01 Delta_ex -0.1086804E+00 Delta_ec 0.1966756E-01 Delta_et -0.2735963E+00 Pxc 0.7676925E+01 Qxc -0.5525870E+01 3,-1 24 3 -1 2.847060 2.895446 11.972962 Rho 0.1522307E+00 |GRAD(Rho)| 0.1284624E-14 GRAD(Rho)x -0.1869537E-15 GRAD(Rho)y -0.1192595E-14 GRAD(Rho)z 0.4393458E-15 Laplacian 0.6538352E+00 (-1/4)Del**2(Rho)) -0.1634588E+00 Diamond 0.1357749E+01 Metallicity 0.4574201E+01 Ellipticity 0.1273808E-01 Gb(Abramov) 0.2335881E+00 Vb(Abramov) -0.3037174E+00 Hb(Abramov) -0.7012931E-01 Ex_ueg -0.6003272E-01 Ec_ueg -0.8586464E-02 Delta_ex -0.7055964E-01 Delta_ec 0.1668628E-01 Delta_et -0.2229517E+00 Pxc 0.6991554E+01 Qxc -0.4228602E+01 3,-1 25 3 -1 3.632493 5.410646 10.165678 Rho 0.2454877E+00 |GRAD(Rho)| 0.1552271E-14 GRAD(Rho)x -0.7675609E-15 GRAD(Rho)y 0.7417569E-15 GRAD(Rho)z -0.1127028E-14 Laplacian 0.8763145E+00 (-1/4)Del**2(Rho)) -0.2190786E+00 Diamond 0.3198002E+01 Metallicity 0.7568377E+01 Ellipticity 0.1192556E-01 Gb(Abramov) 0.4223974E+00 Vb(Abramov) -0.6257161E+00 Hb(Abramov) -0.2033187E+00 Ex_ueg -0.1135250E+00 Ec_ueg -0.1481929E-01 Delta_ex -0.1065728E+00 Delta_ec 0.1935044E-01 Delta_et -0.2687792E+00 Pxc 0.7660623E+01 Qxc -0.5507510E+01 3,-1 26 3 -1 4.054271 9.164759 12.171932 Rho 0.2277548E+00 |GRAD(Rho)| 0.2390819E-14 GRAD(Rho)x 0.7448740E-15 GRAD(Rho)y -0.1764105E-14 GRAD(Rho)z 0.1431472E-14 Laplacian 0.8295737E+00 (-1/4)Del**2(Rho)) -0.2073934E+00 Diamond 0.2755041E+01 Metallicity 0.7055657E+01 Ellipticity 0.1320232E-01 Gb(Abramov) 0.3821451E+00 Vb(Abramov) -0.5568967E+00 Hb(Abramov) -0.1747516E+00 Ex_ueg -0.1027248E+00 Ec_ueg -0.1359675E-01 Delta_ex -0.9887334E-01 Delta_ec 0.1861195E-01 Delta_et -0.2572666E+00 Pxc 0.7555098E+01 Qxc -0.5312357E+01 3,-1 27 3 -1 0.738944 0.940406 11.635361 Rho 0.3295698E+00 |GRAD(Rho)| 0.1135492E-14 GRAD(Rho)x -0.7034007E-15 GRAD(Rho)y -0.9670681E-17 GRAD(Rho)z -0.8913334E-15 Laplacian -0.1760883E+01 (-1/4)Del**2(Rho)) 0.4402208E+00 Diamond 0.6340021E+01 Metallicity -0.6153587E+01 Ellipticity 0.2442744E-02 Gb(Abramov) 0.1580089E+00 Vb(Abramov) -0.7562386E+00 Hb(Abramov) -0.5982297E+00 Ex_ueg -0.1681312E+00 Ec_ueg -0.2085131E-01 Delta_ex 0.1775163E+00 Delta_ec 0.6121628E-01 Delta_et -0.1471635E+01 Pxc 0.8063337E+01 Qxc 0.2899821E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 15 23 24 22 25 19 20 18 21 26 17 16 27 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.732043 1.730610 1.898447 1.887065 1.735469 1.733628 1.858709 1.903161 1.961809 1.763611 1.762770 1.763898 0.981308 1.732112 1.730673 1.898629 1.888309 1.735525 1.733685 1.858928 1.903359 1.961947 1.763697 1.762857 1.763996 0.981536 21 21 23 23 21 21 22 23 23 22 23 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W W W O O O O O O O O O O H 2.4553 2.4809 2.2514 -0.7805 -0.7772 -0.7681 -0.7679 -1.0370 -0.8718 -0.8707 -0.8685 -1.0331 -0.7593 0.3464 2.0879 2.0688 2.1024 1.9719 1.9725 1.9729 1.9729 1.9319 1.9572 1.9575 1.9575 1.9325 1.8881 0.5607 6.1097 6.1057 6.1801 4.7714 4.7672 4.7576 4.7569 5.0756 4.8821 4.8805 4.8785 5.0711 4.8380 0.0929 3.3215 3.3184 3.4406 0.0372 0.0375 0.0376 0.0381 0.0295 0.0325 0.0327 0.0325 0.0295 0.0331 0.0000 14.0256 14.0261 14.0255 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 W W W O O O O O O O O O O H 2.451727 2.447102 2.362547 -0.807775 -0.805285 -0.796051 -0.791838 -0.970403 -0.916043 -0.914176 -0.913709 -0.951957 -0.537110 0.142972 1.948840 1.962619 1.917524 -0.688030 -0.684074 -0.661998 -0.674081 -0.728450 -0.808662 -0.806163 -0.805294 -0.699942 -0.703922 0.431631 -0.207360 2.035786 2.098998 -0.710824 -0.684430 -0.128748 -0.124799 -0.833491 -0.848089 -0.858326 -0.841357 -0.139172 -0.218925 0.460739 -27.19794217 -40.94666009 -60.58624897 78.01955265 329.29316025 -218.32167424 -375.66269981 66.93460394 -575.71258065 -396.22776419 -91.1155 105.1736 -32.7439 -95.3782 -3.3079 -117.3720 Mar07-2024 18:06:22 Nodes: 1 Procs: 1 Mar07-2024 18:06:22 Nodes: 1 Procs: 1 0 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 18:06:23 Nodes: 1 Procs: 1 Mar07-2024 18:06:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 18:06:27 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -4.29886306 -4.31098698 -4.31266477 -4.31310071 -4.31321681 -4.31331692 -4.31336038 -4.31340081 -4.31340346 -4.31336802 -4.31336574 -4.31338003 -4.31334030 GEOMETRY CONVERGED