ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 19:10:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 19:10:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.04 0.70 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 0 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 19:10:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.17 0.05 1.27 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 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 0 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 19:10:35 Nodes: 1 Procs: 1 Mar26-2024 19:10:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 19:10:37 Hydrogen (TZP) kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.47 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 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 0 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 19:10:35 Nodes: 1 Procs: 1 Mar26-2024 19:10:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 19:10:37 Nodes: 1 Procs: 1 Mar26-2024 19:10:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 19:10:38 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 810.4537000000004 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0.6036606E+01 Qxc -0.3205758E+01 3,-1 25 3 +1 0.510357 0.697341 -0.837635 Rho 0.3677196E-01 |GRAD(Rho)| 0.1756312E-13 GRAD(Rho)x 0.7378417E-15 GRAD(Rho)y 0.4717611E-14 GRAD(Rho)z -0.1690157E-13 Laplacian 0.1406765E+00 (-1/4)Del**2(Rho)) -0.3516913E-01 Diamond 0.2698667E-01 Metallicity 0.1991832E+01 Ellipticity -0.4226299E+01 Gb(Abramov) 0.3512125E-01 Vb(Abramov) -0.3507338E-01 Hb(Abramov) 0.4787488E-04 Ex_ueg -0.9031101E-02 Ec_ueg -0.1697919E-02 Delta_ex -0.9429858E-02 Delta_ec 0.1885146E-02 Delta_et -0.1817189E-01 Pxc 0.5318924E+01 Qxc -0.5002189E+01 3,+1 26 3 -1 -1.396249 -2.047934 -1.942909 Rho 0.2370821E+00 |GRAD(Rho)| 0.1939166E-13 GRAD(Rho)x -0.2248798E-14 GRAD(Rho)y 0.1850733E-13 GRAD(Rho)z 0.5334600E-14 Laplacian 0.9115169E+00 (-1/4)Del**2(Rho)) -0.2278792E+00 Diamond 0.3126063E+01 Metallicity 0.6865618E+01 Ellipticity 0.3141905E-01 Gb(Abramov) 0.4126748E+00 Vb(Abramov) -0.5974703E+00 Hb(Abramov) -0.1847955E+00 Ex_ueg -0.1083719E+00 Ec_ueg -0.1423764E-01 Delta_ex -0.1095050E+00 Delta_ec 0.1972036E-01 Delta_et -0.2709172E+00 Pxc 0.7611648E+01 Qxc -0.5552888E+01 3,-1 27 3 -1 -1.372309 -2.056856 -0.446941 Rho 0.2449240E+00 |GRAD(Rho)| 0.8397920E-15 GRAD(Rho)x -0.3355606E-16 GRAD(Rho)y 0.1354711E-15 GRAD(Rho)z -0.8281136E-15 Laplacian 0.8667425E+00 (-1/4)Del**2(Rho)) -0.2166856E+00 Diamond 0.3165171E+01 Metallicity 0.7622697E+01 Ellipticity 0.1171593E-02 Gb(Abramov) 0.4197452E+00 Vb(Abramov) -0.6228048E+00 Hb(Abramov) -0.2030596E+00 Ex_ueg -0.1131775E+00 Ec_ueg -0.1478016E-01 Delta_ex -0.1054015E+00 Delta_ec 0.1925252E-01 Delta_et -0.2678515E+00 Pxc 0.7657395E+01 Qxc -0.5474685E+01 3,-1 28 3 -1 0.389385 0.812708 2.219841 Rho 0.1386128E+00 |GRAD(Rho)| 0.3771725E-12 GRAD(Rho)x 0.1758418E-12 GRAD(Rho)y 0.3154353E-12 GRAD(Rho)z 0.1088087E-12 Laplacian 0.5784270E+00 (-1/4)Del**2(Rho)) -0.1446068E+00 Diamond 0.1249214E+01 Metallicity 0.4422863E+01 Ellipticity 0.9425156E-01 Gb(Abramov) 0.2030005E+00 Vb(Abramov) -0.2613942E+00 Hb(Abramov) -0.5839373E-01 Ex_ueg -0.5298133E-01 Ec_ueg -0.7718603E-02 Delta_ex -0.6295617E-01 Delta_ec 0.1858109E-01 Delta_et -0.2519490E+00 Pxc 0.6864109E+01 Qxc -0.3388185E+01 3,-1 29 3 -1 0.208752 1.586554 -1.381567 Rho 0.1446562E+00 |GRAD(Rho)| 0.4439807E-15 GRAD(Rho)x -0.4123221E-15 GRAD(Rho)y -0.1309056E-15 GRAD(Rho)z -0.9986518E-16 Laplacian 0.5455745E+00 (-1/4)Del**2(Rho)) -0.1363936E+00 Diamond 0.1065321E+01 Metallicity 0.5034863E+01 Ellipticity 0.6030988E-01 Gb(Abramov) 0.2053830E+00 Vb(Abramov) -0.2743723E+00 Hb(Abramov) -0.6898932E-01 Ex_ueg -0.5608343E-01 Ec_ueg -0.8102318E-02 Delta_ex -0.5814233E-01 Delta_ec 0.1409503E-01 Delta_et -0.1869471E+00 Pxc 0.6921900E+01 Qxc -0.4125023E+01 3,-1 30 3 -1 -0.248818 2.101626 1.367864 Rho 0.7619823E-02 |GRAD(Rho)| 0.1613837E-15 GRAD(Rho)x 0.7101524E-16 GRAD(Rho)y -0.1114831E-15 GRAD(Rho)z 0.9259087E-16 Laplacian 0.2811355E-01 (-1/4)Del**2(Rho)) -0.7028387E-02 Diamond 0.1374350E-02 Metallicity 0.7232231E+00 Ellipticity 0.8145959E+00 Gb(Abramov) 0.5532773E-02 Vb(Abramov) -0.4037160E-02 Hb(Abramov) 0.1495614E-02 Ex_ueg -0.1107418E-02 Ec_ueg -0.2613400E-03 Delta_ex -0.1635650E-02 Delta_ec 0.1091642E-02 Delta_et -0.6646963E-02 Pxc 0.4237460E+01 Qxc -0.1498338E+01 3,-1 31 3 +1 -0.271896 1.543128 1.141256 Rho 0.6875014E-02 |GRAD(Rho)| 0.9284144E-17 GRAD(Rho)x -0.3496552E-17 GRAD(Rho)y 0.3550762E-17 GRAD(Rho)z -0.7833361E-17 Laplacian 0.2347666E-01 (-1/4)Del**2(Rho)) -0.5869164E-02 Diamond 0.5165007E-03 Metallicity 0.7296248E+00 Ellipticity -0.1680295E+01 Gb(Abramov) 0.4626491E-02 Vb(Abramov) -0.3383817E-02 Hb(Abramov) 0.1242674E-02 Ex_ueg -0.9654946E-03 Ec_ueg -0.2284737E-03 Delta_ex -0.1046329E-02 Delta_ec 0.3880589E-03 Delta_et -0.2453307E-02 Pxc 0.4225845E+01 Qxc -0.2696315E+01 3,+1 32 3 -1 0.384942 2.144815 2.433652 Rho 0.3356367E+00 |GRAD(Rho)| 0.5251133E-15 GRAD(Rho)x -0.4951831E-15 GRAD(Rho)y -0.1577777E-15 GRAD(Rho)z -0.7512558E-16 Laplacian -0.1689609E+01 (-1/4)Del**2(Rho)) 0.4224024E+00 Diamond 0.6174855E+01 Metallicity -0.6611132E+01 Ellipticity 0.2761054E-02 Gb(Abramov) 0.1838247E+00 Vb(Abramov) -0.7900518E+00 Hb(Abramov) -0.6062271E+00 Ex_ueg -0.1722705E+00 Ec_ueg -0.2130176E-01 Delta_ex 0.1716978E+00 Delta_ec 0.5848064E-01 Delta_et -0.1417387E+01 Pxc 0.8087147E+01 Qxc 0.2935977E+01 3,-1 33 3 -1 -0.047663 -1.685935 -1.374834 Rho 0.1427567E+00 |GRAD(Rho)| 0.1343971E-12 GRAD(Rho)x -0.1327488E-12 GRAD(Rho)y 0.9349563E-14 GRAD(Rho)z 0.1878588E-13 Laplacian 0.5365814E+00 (-1/4)Del**2(Rho)) -0.1341454E+00 Diamond 0.1030318E+01 Metallicity 0.5007698E+01 Ellipticity 0.6168103E-01 Gb(Abramov) 0.2013901E+00 Vb(Abramov) -0.2686349E+00 Hb(Abramov) -0.6724479E-01 Ex_ueg -0.5510363E-01 Ec_ueg -0.7981460E-02 Delta_ex -0.5698986E-01 Delta_ec 0.1388974E-01 Delta_et -0.1838251E+00 Pxc 0.6903954E+01 Qxc -0.4103019E+01 3,-1 34 3 +1 -0.890115 0.044825 -0.817068 Rho 0.3709535E-01 |GRAD(Rho)| 0.1685466E-11 GRAD(Rho)x -0.4053179E-13 GRAD(Rho)y -0.1638783E-11 GRAD(Rho)z 0.3918464E-12 Laplacian 0.1415925E+00 (-1/4)Del**2(Rho)) -0.3539813E-01 Diamond 0.2742155E-01 Metallicity 0.2008038E+01 Ellipticity -0.4329628E+01 Gb(Abramov) 0.3544555E-01 Vb(Abramov) -0.3549298E-01 Hb(Abramov) -0.4742444E-04 Ex_ueg -0.9137156E-02 Ec_ueg -0.1715076E-02 Delta_ex -0.9510010E-02 Delta_ec 0.1889079E-02 Delta_et -0.1823989E-01 Pxc 0.5327553E+01 Qxc -0.5034204E+01 3,+1 35 3 -1 -0.496642 -0.781057 -0.560705 Rho 0.7215064E-01 |GRAD(Rho)| 0.7947735E-16 GRAD(Rho)x 0.5186552E-16 GRAD(Rho)y -0.3452845E-16 GRAD(Rho)z 0.4933967E-16 Laplacian 0.2787076E+00 (-1/4)Del**2(Rho)) -0.6967691E-01 Diamond 0.2209640E+00 Metallicity 0.3091704E+01 Ellipticity 0.2150103E-01 Gb(Abramov) 0.8235467E-01 Vb(Abramov) -0.9503243E-01 Hb(Abramov) -0.1267776E-01 Ex_ueg -0.2218394E-01 Ec_ueg -0.3671662E-02 Delta_ex -0.2488333E-01 Delta_ec 0.7731328E-02 Delta_et -0.8908081E-01 Pxc 0.6041934E+01 Qxc -0.3218507E+01 3,-1 36 3 -1 -1.515495 -0.665217 -1.355749 Rho 0.1411573E+00 |GRAD(Rho)| 0.3862851E-15 GRAD(Rho)x -0.2667137E-15 GRAD(Rho)y 0.2754958E-15 GRAD(Rho)z -0.4671217E-16 Laplacian 0.5315134E+00 (-1/4)Del**2(Rho)) -0.1328783E+00 Diamond 0.1006041E+01 Metallicity 0.4961405E+01 Ellipticity 0.6140408E-01 Gb(Abramov) 0.1984628E+00 Vb(Abramov) -0.2640472E+00 Hb(Abramov) -0.6558443E-01 Ex_ueg -0.5428205E-01 Ec_ueg -0.7879881E-02 Delta_ex -0.5628793E-01 Delta_ec 0.1378044E-01 Delta_et -0.1820368E+00 Pxc 0.6888690E+01 Qxc -0.4084627E+01 3,-1 37 3 -1 0.347232 -0.630980 2.298114 Rho 0.2332579E+00 |GRAD(Rho)| 0.4761752E-12 GRAD(Rho)x -0.2646361E-12 GRAD(Rho)y 0.3516288E-12 GRAD(Rho)z -0.1818453E-12 Laplacian 0.9306230E+00 (-1/4)Del**2(Rho)) -0.2326557E+00 Diamond 0.3676511E+01 Metallicity 0.6544856E+01 Ellipticity 0.1516265E-01 Gb(Abramov) 0.4088869E+00 Vb(Abramov) -0.5851181E+00 Hb(Abramov) -0.1762312E+00 Ex_ueg -0.1060475E+00 Ec_ueg -0.1397430E-01 Delta_ex -0.1143489E+00 Delta_ec 0.2562904E-01 Delta_et -0.3754789E+00 Pxc 0.7588750E+01 Qxc -0.4461694E+01 3,-1 38 3 -1 -1.395885 0.837564 -1.350807 Rho 0.1442152E+00 |GRAD(Rho)| 0.1531327E-12 GRAD(Rho)x 0.8634978E-13 GRAD(Rho)y 0.1245590E-12 GRAD(Rho)z 0.2187268E-13 Laplacian 0.5425980E+00 (-1/4)Del**2(Rho)) -0.1356495E+00 Diamond 0.1054116E+01 Metallicity 0.5036782E+01 Ellipticity 0.6241876E-01 Gb(Abramov) 0.2043058E+00 Vb(Abramov) -0.2729621E+00 Hb(Abramov) -0.6865633E-01 Ex_ueg -0.5585554E-01 Ec_ueg -0.8074235E-02 Delta_ex -0.5776614E-01 Delta_ec 0.1400024E-01 Delta_et -0.1855450E+00 Pxc 0.6917750E+01 Qxc -0.4126081E+01 3,-1 39 3 -1 -0.373983 0.768788 -0.554913 Rho 0.6973607E-01 |GRAD(Rho)| 0.6127756E-16 GRAD(Rho)x 0.2585568E-16 GRAD(Rho)y -0.4908725E-16 GRAD(Rho)z 0.2601662E-16 Laplacian 0.2679197E+00 (-1/4)Del**2(Rho)) -0.6697993E-01 Diamond 0.2024472E+00 Metallicity 0.3038815E+01 Ellipticity 0.2041925E-01 Gb(Abramov) 0.7857656E-01 Vb(Abramov) -0.9017319E-01 Hb(Abramov) -0.1159663E-01 Ex_ueg -0.2119963E-01 Ec_ueg -0.3531828E-02 Delta_ex -0.2369873E-01 Delta_ec 0.7417021E-02 Delta_et -0.8475752E-01 Pxc 0.6002454E+01 Qxc -0.3195182E+01 3,-1 40 3 -1 -0.852404 0.066271 2.203310 Rho 0.2330659E+00 |GRAD(Rho)| 0.5656355E-15 GRAD(Rho)x 0.5292931E-15 GRAD(Rho)y -0.3996976E-16 GRAD(Rho)z -0.1954349E-15 Laplacian 0.9367812E+00 (-1/4)Del**2(Rho)) -0.2341953E+00 Diamond 0.3701436E+01 Metallicity 0.6492915E+01 Ellipticity 0.1573096E-01 Gb(Abramov) 0.4095652E+00 Vb(Abramov) -0.5849351E+00 Hb(Abramov) -0.1753699E+00 Ex_ueg -0.1059311E+00 Ec_ueg -0.1396110E-01 Delta_ex -0.1151054E+00 Delta_ec 0.2584630E-01 Delta_et -0.3787700E+00 Pxc 0.7587590E+01 Qxc -0.4453458E+01 3,-1 41 3 -1 -1.004609 2.156818 -0.408310 Rho 0.2423440E+00 |GRAD(Rho)| 0.1123762E-10 GRAD(Rho)x -0.2442530E-11 GRAD(Rho)y 0.5894101E-11 GRAD(Rho)z 0.9250824E-11 Laplacian 0.8602952E+00 (-1/4)Del**2(Rho)) -0.2150738E+00 Diamond 0.3100180E+01 Metallicity 0.7545468E+01 Ellipticity 0.4067402E-02 Gb(Abramov) 0.4138546E+00 Vb(Abramov) -0.6126355E+00 Hb(Abramov) -0.1987808E+00 Ex_ueg -0.1115907E+00 Ec_ueg -0.1460130E-01 Delta_ex -0.1043198E+00 Delta_ec 0.1915394E-01 Delta_et -0.2663123E+00 Pxc 0.7642521E+01 Qxc -0.5446390E+01 3,-1 42 3 -1 -1.069372 2.208302 -1.904481 Rho 0.2375624E+00 |GRAD(Rho)| 0.5722248E-14 GRAD(Rho)x -0.5220135E-14 GRAD(Rho)y 0.2036782E-14 GRAD(Rho)z -0.1160096E-14 Laplacian 0.9128891E+00 (-1/4)Del**2(Rho)) -0.2282223E+00 Diamond 0.3136886E+01 Metallicity 0.6878464E+01 Ellipticity 0.2925066E-01 Gb(Abramov) 0.4137846E+00 Vb(Abramov) -0.5993470E+00 Hb(Abramov) -0.1855623E+00 Ex_ueg -0.1086648E+00 Ec_ueg -0.1427077E-01 Delta_ex -0.1097197E+00 Delta_ec 0.1972346E-01 Delta_et -0.2709087E+00 Pxc 0.7614497E+01 Qxc -0.5562905E+01 3,-1 43 3 -1 -0.010270 -0.004786 0.986689 Rho 0.1046566E+00 |GRAD(Rho)| 0.2790342E-13 GRAD(Rho)x -0.5343685E-14 GRAD(Rho)y 0.9076777E-14 GRAD(Rho)z 0.2583908E-13 Laplacian 0.4853941E+00 (-1/4)Del**2(Rho)) -0.1213485E+00 Diamond 0.7297480E+00 Metallicity 0.3299614E+01 Ellipticity 0.2199312E-01 Gb(Abramov) 0.1476329E+00 Vb(Abramov) -0.1739172E+00 Hb(Abramov) -0.2628436E-01 Ex_ueg -0.3642564E-01 Ec_ueg -0.5607986E-02 Delta_ex -0.4928932E-01 Delta_ec 0.1604296E-01 Delta_et -0.2045578E+00 Pxc 0.6495317E+01 Qxc -0.3072333E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 36 29 21 42 41 39 33 27 26 35 22 19 20 24 30 43 37 40 28 32 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 17 14 15 16 17 18 1.941170 1.949580 1.939394 1.946382 1.746384 1.741106 2.252607 1.945197 1.737014 1.747174 2.235771 1.943957 1.747254 1.737461 2.237549 3.192112 1.922606 1.642176 1.642330 1.836350 0.980398 1.941684 1.950124 1.939916 1.946912 1.746387 1.741156 2.252889 1.945735 1.737071 1.747180 2.236005 1.944473 1.747259 1.737513 2.237869 3.262795 1.922614 1.642294 1.642425 1.837011 0.980515 23 23 23 23 20 21 26 23 21 20 27 23 20 21 26 37 23 21 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W W O W O O O O O O O V O O O H -0.9652 -0.9655 2.3764 2.3651 -0.9647 2.3708 -0.7701 -0.7790 -0.7717 -0.7795 -0.7850 -0.7784 -1.2585 1.7834 -0.7884 -0.7830 -0.7993 0.2927 1.9476 1.9480 2.1077 2.1089 1.9476 2.1068 1.9673 1.9625 1.9673 1.9630 1.9686 1.9628 1.9273 1.9857 1.9736 1.9725 1.8953 0.6021 4.9817 4.9813 6.1150 6.1172 4.9809 6.1153 4.7661 4.7819 4.7678 4.7819 4.7799 4.7811 5.3013 6.1576 4.7894 4.7848 4.8745 0.1052 0.0360 0.0362 3.3741 3.3820 0.0362 3.3802 0.0367 0.0345 0.0366 0.0347 0.0365 0.0345 0.0300 3.0734 0.0254 0.0257 0.0296 0.0000 0.0000 0.0000 14.0269 14.0268 0.0000 14.0269 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 O O W W O W O O O O O O O V O O O H -0.938756 -0.937339 2.404645 2.404091 -0.937477 2.406485 -0.824157 -0.830035 -0.824474 -0.828726 -0.821173 -0.829824 -1.117721 2.011425 -0.899938 -0.899080 -0.617309 0.079363 -0.771850 -0.765856 1.906555 1.913026 -0.772445 1.913920 -0.692573 -0.715271 -0.692624 -0.711048 -0.686272 -0.714831 -0.751978 1.579411 -0.784857 -0.796322 -0.820056 0.363072 -0.804589 -0.787137 1.910830 1.950405 -0.809652 1.920034 -0.681521 -0.709530 -0.675670 -0.708845 -0.674050 -0.711530 -0.782330 1.784049 -0.855108 -0.860807 -0.879483 0.374934 0.12230255 3.03435918 -1.69846033 3.47952023 2.93285663 -0.49367100 0.22761962 12.39423098 7.01911866 -15.32708761 -117.7685 138.5758 -37.5602 -129.9799 -6.9526 -153.6853 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 Mar26-2024 19:10:33 Nodes: 1 Procs: 1 0 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Mar26-2024 19:10:34 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 19:10:35 Nodes: 1 Procs: 1 Mar26-2024 19:10:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 19:10:37 Nodes: 1 Procs: 1 Mar26-2024 19:10:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar26-2024 19:10:38 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -5.54948899 -5.63994026 -5.64453383 -5.64667247 -5.64728911 -5.64772229 -5.64781155 -5.64782090 -5.64782761 -5.64783208 GEOMETRY CONVERGED