ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:27:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.50 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 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:27:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.48 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 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 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 0 Apr15-2024 11:27:43 Nodes: 1 Procs: 1 Apr15-2024 11:27:44 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:27:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.51 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 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 0 Apr15-2024 11:27:43 Nodes: 1 Procs: 1 Apr15-2024 11:27:44 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:27:46 Nodes: 1 Procs: 1 Apr15-2024 11:27:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:27:49 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.61 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 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 0 Apr15-2024 11:27:43 Nodes: 1 Procs: 1 Apr15-2024 11:27:44 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:27:46 Nodes: 1 Procs: 1 Apr15-2024 11:27:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:27:49 Nodes: 1 Procs: 1 Apr15-2024 11:27:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 11:27:50 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 692.6225000000002 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-1.327104 Rho 0.4361416E+07 3,-3 12 3 -3 0.824498 1.045911 -0.512925 Rho 0.4361414E+07 3,-3 13 3 -3 -1.066568 -3.343231 0.648808 Rho 0.4380568E+00 3,-3 14 3 -3 -4.531171 1.912975 1.197302 Rho 0.4522644E+00 3,-3 15 3 -1 -4.348769 1.796263 1.183647 Rho 0.3306063E+00 |GRAD(Rho)| 0.1541708E-11 GRAD(Rho)x 0.1097017E-11 GRAD(Rho)y -0.9178170E-12 GRAD(Rho)z -0.5753515E-12 Laplacian -0.1793538E+01 (-1/4)Del**2(Rho)) 0.4483846E+00 Diamond 0.6472018E+01 Metallicity -0.6073249E+01 Ellipticity 0.3635567E-02 Gb(Abramov) 0.1549354E+00 Vb(Abramov) -0.7582555E+00 Hb(Abramov) -0.6033200E+00 Ex_ueg -0.1688366E+00 Ec_ueg -0.2092812E-01 Delta_ex 0.1810652E+00 Delta_ec 0.6229045E-01 Delta_et -0.1499615E+01 Pxc 0.8067449E+01 Qxc 0.2906790E+01 3,-1 16 3 +1 -0.940828 0.137653 -0.760357 Rho 0.9081552E-02 |GRAD(Rho)| 0.5839812E-12 GRAD(Rho)x 0.9799675E-14 GRAD(Rho)y 0.5697959E-12 GRAD(Rho)z 0.1275563E-12 Laplacian 0.3009139E-01 (-1/4)Del**2(Rho)) -0.7522847E-02 Diamond 0.7032097E-03 Metallicity 0.9052552E+00 Ellipticity -0.1395108E+01 Gb(Abramov) 0.6150247E-02 Vb(Abramov) -0.4777648E-02 Hb(Abramov) 0.1372600E-02 Ex_ueg -0.1399368E-02 Ec_ueg -0.3265772E-03 Delta_ex -0.1325042E-02 Delta_ec 0.3006179E-03 Delta_et -0.2181690E-02 Pxc 0.4284952E+01 Qxc -0.4407727E+01 3,+1 17 3 -1 -1.723445 1.487916 -0.333510 Rho 0.1339255E+00 |GRAD(Rho)| 0.4294191E-15 GRAD(Rho)x -0.2084379E-15 GRAD(Rho)y 0.4508926E-16 GRAD(Rho)z 0.3727216E-15 Laplacian 0.5841070E+00 (-1/4)Del**2(Rho)) -0.1460267E+00 Diamond 0.1052624E+01 Metallicity 0.4135802E+01 Ellipticity 0.2331330E-01 Gb(Abramov) 0.1980074E+00 Vb(Abramov) -0.2499881E+00 Hb(Abramov) -0.5198070E-01 Ex_ueg -0.5060610E-01 Ec_ueg -0.7422600E-02 Delta_ex -0.6124405E-01 Delta_ec 0.1564235E-01 Delta_et -0.2055444E+00 Pxc 0.6817841E+01 Qxc -0.3915273E+01 3,-1 18 3 -1 -3.258560 1.296998 0.394991 Rho 0.1641434E+00 |GRAD(Rho)| 0.2472109E-15 GRAD(Rho)x 0.9950265E-16 GRAD(Rho)y -0.5196039E-16 GRAD(Rho)z -0.2202557E-15 Laplacian 0.6522862E+00 (-1/4)Del**2(Rho)) -0.1630715E+00 Diamond 0.1512224E+01 Metallicity 0.5198533E+01 Ellipticity 0.1050836E+00 Gb(Abramov) 0.2500032E+00 Vb(Abramov) -0.3369348E+00 Hb(Abramov) -0.8693162E-01 Ex_ueg -0.6637681E-01 Ec_ueg -0.9354961E-02 Delta_ex -0.7197478E-01 Delta_ec 0.1679844E-01 Delta_et -0.2279052E+00 Pxc 0.7095360E+01 Qxc -0.4284612E+01 3,-1 19 3 -1 -3.103602 1.640255 -1.122190 Rho 0.2493570E+00 |GRAD(Rho)| 0.1515917E-16 GRAD(Rho)x 0.1425726E-16 GRAD(Rho)y 0.2602085E-17 GRAD(Rho)z -0.4445229E-17 Laplacian 0.8747983E+00 (-1/4)Del**2(Rho)) -0.2186996E+00 Diamond 0.3268676E+01 Metallicity 0.7781703E+01 Ellipticity 0.8016634E-02 Gb(Abramov) 0.4294422E+00 Vb(Abramov) -0.6401849E+00 Hb(Abramov) -0.2107427E+00 Ex_ueg -0.1159170E+00 Ec_ueg -0.1508834E-01 Delta_ex -0.1069034E+00 Delta_ec 0.1936683E-01 Delta_et -0.2697731E+00 Pxc 0.7682559E+01 Qxc -0.5519926E+01 3,-1 20 3 -1 -0.177160 -1.272632 -1.178145 Rho 0.1733513E+00 |GRAD(Rho)| 0.2096405E-13 GRAD(Rho)x 0.4445229E-17 GRAD(Rho)y 0.5523983E-14 GRAD(Rho)z 0.2022318E-13 Laplacian 0.7134010E+00 (-1/4)Del**2(Rho)) -0.1783502E+00 Diamond 0.1721577E+01 Metallicity 0.5205847E+01 Ellipticity 0.2845598E-01 Gb(Abramov) 0.2736442E+00 Vb(Abramov) -0.3689381E+00 Hb(Abramov) -0.9529394E-01 Ex_ueg -0.7138735E-01 Ec_ueg -0.9954735E-02 Delta_ex -0.7942568E-01 Delta_ec 0.1746969E-01 Delta_et -0.2369018E+00 Pxc 0.7171196E+01 Qxc -0.4546485E+01 3,-1 21 3 -1 1.340722 1.112208 0.265380 Rho 0.2539232E+00 |GRAD(Rho)| 0.5042926E-15 GRAD(Rho)x 0.2852536E-15 GRAD(Rho)y 0.4309704E-16 GRAD(Rho)z 0.4136231E-15 Laplacian 0.8926387E+00 (-1/4)Del**2(Rho)) -0.2231597E+00 Diamond 0.3400842E+01 Metallicity 0.7860339E+01 Ellipticity 0.1273846E-01 Gb(Abramov) 0.4411249E+00 Vb(Abramov) -0.6590901E+00 Hb(Abramov) -0.2179652E+00 Ex_ueg -0.1187558E+00 Ec_ueg -0.1540689E-01 Delta_ex -0.1095632E+00 Delta_ec 0.1958202E-01 Delta_et -0.2725690E+00 Pxc 0.7707968E+01 Qxc -0.5595091E+01 3,-1 22 3 -1 1.282633 1.522109 -1.176488 Rho 0.2536315E+00 |GRAD(Rho)| 0.2196545E-15 GRAD(Rho)x 0.1418679E-15 GRAD(Rho)y 0.1604077E-15 GRAD(Rho)z 0.4889752E-16 Laplacian 0.8932607E+00 (-1/4)Del**2(Rho)) -0.2233152E+00 Diamond 0.3393661E+01 Metallicity 0.7839835E+01 Ellipticity 0.1416467E-01 Gb(Abramov) 0.4406691E+00 Vb(Abramov) -0.6580231E+00 Hb(Abramov) -0.2173540E+00 Ex_ueg -0.1185740E+00 Ec_ueg -0.1538651E-01 Delta_ex -0.1095825E+00 Delta_ec 0.1955973E-01 Delta_et -0.2720510E+00 Pxc 0.7706361E+01 Qxc -0.5602455E+01 3,-1 23 3 -1 -0.086062 1.441371 -0.371266 Rho 0.1627566E+00 |GRAD(Rho)| 0.1319907E-13 GRAD(Rho)x -0.1190229E-13 GRAD(Rho)y -0.5414980E-14 GRAD(Rho)z -0.1796896E-14 Laplacian 0.6774753E+00 (-1/4)Del**2(Rho)) -0.1693688E+00 Diamond 0.1506068E+01 Metallicity 0.4934963E+01 Ellipticity 0.1469165E-01 Gb(Abramov) 0.2522174E+00 Vb(Abramov) -0.3350659E+00 Hb(Abramov) -0.8284854E-01 Ex_ueg -0.6563010E-01 Ec_ueg -0.9265057E-02 Delta_ex -0.7416339E-01 Delta_ec 0.1670856E-01 Delta_et -0.2244912E+00 Pxc 0.7083616E+01 Qxc -0.4438647E+01 3,-1 24 3 -1 -2.532423 0.159989 -0.747492 Rho 0.1144849E+00 |GRAD(Rho)| 0.7899064E-16 GRAD(Rho)x 0.4238553E-17 GRAD(Rho)y -0.1704908E-16 GRAD(Rho)z 0.7701224E-16 Laplacian 0.5123899E+00 (-1/4)Del**2(Rho)) -0.1280975E+00 Diamond 0.7777976E+00 Metallicity 0.3630164E+01 Ellipticity 0.3121095E-01 Gb(Abramov) 0.1629008E+00 Vb(Abramov) -0.1977041E+00 Hb(Abramov) -0.3480331E-01 Ex_ueg -0.4105657E-01 Ec_ueg -0.6210556E-02 Delta_ex -0.5194217E-01 Delta_ec 0.1456596E-01 Delta_et -0.1867256E+00 Pxc 0.6610771E+01 Qxc -0.3565996E+01 3,-1 25 3 -1 -1.014505 -2.650090 -0.770901 Rho 0.1810691E+00 |GRAD(Rho)| 0.4688481E-15 GRAD(Rho)x -0.4654107E-16 GRAD(Rho)y -0.3729655E-15 GRAD(Rho)z 0.2802663E-15 Laplacian 0.6862529E+00 (-1/4)Del**2(Rho)) -0.1715632E+00 Diamond 0.1771971E+01 Metallicity 0.5819283E+01 Ellipticity 0.1253580E+00 Gb(Abramov) 0.2807713E+00 Vb(Abramov) -0.3899794E+00 Hb(Abramov) -0.1092081E+00 Ex_ueg -0.7565613E-01 Ec_ueg -0.1046124E-01 Delta_ex -0.7745249E-01 Delta_ec 0.1698758E-01 Delta_et -0.2325785E+00 Pxc 0.7232043E+01 Qxc -0.4559359E+01 3,-1 26 3 -1 -0.996232 -2.123496 -2.207947 Rho 0.2672385E+00 |GRAD(Rho)| 0.5535910E-15 GRAD(Rho)x 0.2437591E-16 GRAD(Rho)y -0.3069918E-15 GRAD(Rho)z -0.4600270E-15 Laplacian 0.9280860E+00 (-1/4)Del**2(Rho)) -0.2320215E+00 Diamond 0.3751682E+01 Metallicity 0.8232340E+01 Ellipticity 0.5872985E-02 Gb(Abramov) 0.4730276E+00 Vb(Abramov) -0.7140338E+00 Hb(Abramov) -0.2410061E+00 Ex_ueg -0.1271307E+00 Ec_ueg -0.1634234E-01 Delta_ex -0.1154165E+00 Delta_ec 0.1997044E-01 Delta_et -0.2778409E+00 Pxc 0.7779224E+01 Qxc -0.5779370E+01 3,-1 27 3 -1 -1.740573 -1.232728 -1.170225 Rho 0.1857804E+00 |GRAD(Rho)| 0.6895900E-16 GRAD(Rho)x -0.2466560E-16 GRAD(Rho)y 0.6017322E-16 GRAD(Rho)z 0.2293765E-16 Laplacian 0.7537999E+00 (-1/4)Del**2(Rho)) -0.1884500E+00 Diamond 0.1973650E+01 Metallicity 0.5529555E+01 Ellipticity 0.2009851E-01 Gb(Abramov) 0.2993074E+00 Vb(Abramov) -0.4101648E+00 Hb(Abramov) -0.1108574E+00 Ex_ueg -0.7829215E-01 Ec_ueg -0.1077211E-01 Delta_ex -0.8537420E-01 Delta_ec 0.1808368E-01 Delta_et -0.2469044E+00 Pxc 0.7268039E+01 Qxc -0.4721064E+01 3,-1 28 3 -1 0.657801 0.064846 -0.797627 Rho 0.1331973E+00 |GRAD(Rho)| 0.3567297E-13 GRAD(Rho)x 0.6052298E-14 GRAD(Rho)y 0.3381467E-13 GRAD(Rho)z 0.9617639E-14 Laplacian 0.5741163E+00 (-1/4)Del**2(Rho)) -0.1435291E+00 Diamond 0.1015431E+01 Metallicity 0.4169707E+01 Ellipticity 0.2469149E-01 Gb(Abramov) 0.1954317E+00 Vb(Abramov) -0.2473344E+00 Hb(Abramov) -0.5190266E-01 Ex_ueg -0.5023952E-01 Ec_ueg -0.7376737E-02 Delta_ex -0.5997250E-01 Delta_ec 0.1513568E-01 Delta_et -0.1982212E+00 Pxc 0.6810534E+01 Qxc -0.3962326E+01 3,-1 29 3 -1 -1.061203 -3.349609 0.433974 Rho 0.3223508E+00 |GRAD(Rho)| 0.6759140E-15 GRAD(Rho)x 0.5461154E-15 GRAD(Rho)y -0.3956497E-15 GRAD(Rho)z -0.4559578E-16 Laplacian -0.1783364E+01 (-1/4)Del**2(Rho)) 0.4458409E+00 Diamond 0.6231984E+01 Metallicity -0.5855822E+01 Ellipticity 0.4288249E-02 Gb(Abramov) 0.1379002E+00 Vb(Abramov) -0.7216414E+00 Hb(Abramov) -0.5837412E+00 Ex_ueg -0.1632388E+00 Ec_ueg -0.2031803E-01 Delta_ex 0.1783032E+00 Delta_ec 0.6186337E-01 Delta_et -0.1474229E+01 Pxc 0.8034186E+01 Qxc 0.2882209E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 24 27 17 23 19 18 20 25 26 28 22 21 29 15 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 2.002632 1.828635 1.945277 1.877170 1.731804 1.882188 1.853559 1.848907 1.703860 1.950151 1.723699 1.723249 0.985937 0.979686 2.002939 1.828790 1.945520 1.877278 1.731808 1.883822 1.853815 1.850345 1.703881 1.950426 1.723775 1.723337 0.986284 0.979856 25 22 23 23 20 23 22 23 20 23 21 21 16 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O Ta W O W O O O O O O H H -0.9743 -1.0025 2.4585 2.6292 -0.9756 2.4657 -0.6840 -0.7191 -0.7180 -0.7754 -0.7473 -0.6474 0.3562 0.3340 1.9462 1.9399 2.0646 2.0609 1.9457 2.0687 1.8921 1.9774 1.9779 1.9706 1.8844 1.9897 0.5558 0.5740 4.9945 5.0293 6.0337 6.0720 4.9941 6.1061 4.7564 4.7024 4.7008 4.7683 4.8329 4.6147 0.0880 0.0920 0.0336 0.0333 2.4133 3.2116 0.0358 3.3337 0.0355 0.0393 0.0393 0.0365 0.0299 0.0430 0.0000 0.0000 0.0000 0.0000 14.0299 14.0263 0.0000 14.0257 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 Ta W O W O O O O O O H H -0.894862 -0.931426 2.391771 2.525136 -0.890064 2.452302 -0.472562 -0.749035 -0.746399 -0.808377 -0.539450 -0.665530 0.177566 0.150931 -0.676493 -0.725524 1.931533 1.990625 -0.674482 1.967229 -0.596214 -0.610475 -0.604398 -0.692322 -0.706180 -0.501613 0.447013 0.451300 -0.509970 -0.767872 1.619585 1.473056 -0.656860 2.139942 -0.431960 -0.624891 -0.606980 -0.580593 -0.607892 -0.349689 0.444341 0.459782 -10.19373645 -6.35509804 2.41709120 12.25323891 14.46951548 -4.59031415 -11.93752285 4.23131225 3.91195192 -18.70082772 -90.5485 87.4669 -17.0013 -79.4792 -4.4748 -104.0370 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 Apr15-2024 11:27:42 Nodes: 1 Procs: 1 0 Apr15-2024 11:27:43 Nodes: 1 Procs: 1 Apr15-2024 11:27:44 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 11:27:46 Nodes: 1 Procs: 1 Apr15-2024 11:27:47 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 11:27:49 Nodes: 1 Procs: 1 Apr15-2024 11:27:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 11:27:50 Nodes: 1 Procs: 24 *** (NO TITLE) *** 1 -3.80179174 -3.81947317 -3.82182990 -3.82253423 -3.82275934 -3.82304573 -3.82313936 -3.82331653 -3.82336130 -3.82327052 -3.82333163 -3.82328769 GEOMETRY CONVERGED