ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 21:01:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 21:01:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.04 0.73 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 0 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 21:01:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 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 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 0 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 21:01:59 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.01 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 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 0 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 21:01:59 Nodes: 1 Procs: 1 Mar09-2024 21:01:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 21:02:00 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 546.7537 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-0.458379 -1.497800 Rho 0.1339171E+00 |GRAD(Rho)| 0.1651524E-14 GRAD(Rho)x 0.5305442E-15 GRAD(Rho)y 0.1562823E-14 GRAD(Rho)z -0.6030790E-16 Laplacian 0.5473340E+00 (-1/4)Del**2(Rho)) -0.1368335E+00 Diamond 0.9567698E+00 Metallicity 0.4413205E+01 Ellipticity 0.2448137E-01 Gb(Abramov) 0.1918680E+00 Vb(Abramov) -0.2469026E+00 Hb(Abramov) -0.5503454E-01 Ex_ueg -0.5060185E-01 Ec_ueg -0.7422067E-02 Delta_ex -0.5704555E-01 Delta_ec 0.1404726E-01 Delta_et -0.1834233E+00 Pxc 0.6817756E+01 Qxc -0.4060972E+01 3,-1 22 3 -1 -1.702445 -1.856142 -2.170039 Rho 0.2392483E+00 |GRAD(Rho)| 0.2025488E-15 GRAD(Rho)x -0.3881444E-16 GRAD(Rho)y -0.2027458E-16 GRAD(Rho)z 0.1977585E-15 Laplacian 0.8311686E+00 (-1/4)Del**2(Rho)) -0.2077922E+00 Diamond 0.2965242E+01 Metallicity 0.7644317E+01 Ellipticity 0.1027827E-01 Gb(Abramov) 0.4032663E+00 Vb(Abramov) -0.5987404E+00 Hb(Abramov) -0.1954741E+00 Ex_ueg -0.1096941E+00 Ec_ueg -0.1438716E-01 Delta_ex -0.1005361E+00 Delta_ec 0.1872868E-01 Delta_et -0.2609380E+00 Pxc 0.7624446E+01 Qxc -0.5368027E+01 3,-1 23 3 -1 -1.691217 -1.869499 -0.706541 Rho 0.2401793E+00 |GRAD(Rho)| 0.2321879E-15 GRAD(Rho)x 0.4298862E-16 GRAD(Rho)y 0.1634435E-15 GRAD(Rho)z -0.1592151E-15 Laplacian 0.8246310E+00 (-1/4)Del**2(Rho)) -0.2061577E+00 Diamond 0.2977610E+01 Metallicity 0.7754958E+01 Ellipticity 0.2228085E-02 Gb(Abramov) 0.4038959E+00 Vb(Abramov) -0.6016341E+00 Hb(Abramov) -0.1977382E+00 Ex_ueg -0.1102637E+00 Ec_ueg -0.1445151E-01 Delta_ex -0.9996272E-01 Delta_ec 0.1876821E-01 Delta_et -0.2624341E+00 Pxc 0.7629908E+01 Qxc -0.5326173E+01 3,-1 24 3 -1 -1.582286 -1.609583 1.355889 Rho 0.4283760E-02 |GRAD(Rho)| 0.2849711E-14 GRAD(Rho)x 0.2005387E-14 GRAD(Rho)y 0.1968395E-14 GRAD(Rho)z -0.4740200E-15 Laplacian 0.1820569E-01 (-1/4)Del**2(Rho)) -0.4551422E-02 Diamond 0.5531105E-03 Metallicity 0.4276757E+00 Ellipticity 0.3720612E+00 Gb(Abramov) 0.3358704E-02 Vb(Abramov) -0.2165985E-02 Hb(Abramov) 0.1192719E-02 Ex_ueg -0.5138289E-03 Ec_ueg -0.1162215E-03 Delta_ex -0.1116450E-02 Delta_ec 0.9974486E-03 Delta_et -0.4996925E-02 Pxc 0.4421118E+01 Qxc -0.1119306E+01 3,-1 25 3 -1 -0.312868 -1.614496 -1.512069 Rho 0.1392218E+00 |GRAD(Rho)| 0.2637218E-15 GRAD(Rho)x -0.2562376E-15 GRAD(Rho)y 0.5818439E-16 GRAD(Rho)z -0.2249550E-16 Laplacian 0.5619485E+00 (-1/4)Del**2(Rho)) -0.1404871E+00 Diamond 0.1028263E+01 Metallicity 0.4585946E+01 Ellipticity 0.2727518E-01 Gb(Abramov) 0.2010358E+00 Vb(Abramov) -0.2615845E+00 Hb(Abramov) -0.6054867E-01 Ex_ueg -0.5329194E-01 Ec_ueg -0.7757167E-02 Delta_ex -0.5911469E-01 Delta_ec 0.1426705E-01 Delta_et -0.1873484E+00 Pxc 0.6870026E+01 Qxc -0.4143441E+01 3,-1 26 3 +1 -1.312007 -1.355380 1.186847 Rho 0.4021442E-02 |GRAD(Rho)| 0.2336425E-17 GRAD(Rho)x -0.4389748E-18 GRAD(Rho)y 0.6945670E-19 GRAD(Rho)z 0.2293765E-17 Laplacian 0.1714987E-01 (-1/4)Del**2(Rho)) -0.4287466E-02 Diamond 0.2860746E-03 Metallicity 0.4086224E+00 Ellipticity -0.1773442E+01 Gb(Abramov) 0.3150303E-02 Vb(Abramov) -0.2013140E-02 Hb(Abramov) 0.1137163E-02 Ex_ueg -0.4723104E-03 Ec_ueg -0.1050476E-03 Delta_ex -0.8027511E-03 Delta_ec 0.5125263E-03 Delta_et -0.2618157E-02 Pxc 0.4496155E+01 Qxc -0.1566263E+01 3,+1 27 3 +3 0.050476 -0.019404 -1.197147 Rho 0.8926196E-02 |GRAD(Rho)| 0.1322472E-16 GRAD(Rho)x 0.1136363E-17 GRAD(Rho)y 0.1275586E-16 GRAD(Rho)z 0.3299973E-17 Laplacian 0.2638611E-01 (-1/4)Del**2(Rho)) -0.6596528E-02 Diamond 0.2863561E-03 Metallicity 0.1003110E+01 Ellipticity -0.7525550E+00 Gb(Abramov) 0.5500525E-02 Vb(Abramov) -0.4404523E-02 Hb(Abramov) 0.1096002E-02 Ex_ueg -0.1367541E-02 Ec_ueg -0.3195985E-03 Delta_ex -0.1021110E-02 Delta_ec 0.2181314E-04 Delta_et -0.4311202E-03 Pxc 0.4278933E+01 Qxc -0.4681170E+02 3,+3 28 3 -1 -0.588040 -0.750814 -0.420166 Rho 0.1920536E-01 |GRAD(Rho)| 0.2456065E-16 GRAD(Rho)x -0.1721589E-16 GRAD(Rho)y -0.1464094E-16 GRAD(Rho)z -0.9616722E-17 Laplacian 0.7315555E-01 (-1/4)Del**2(Rho)) -0.1828889E-01 Diamond 0.9727387E-02 Metallicity 0.1297388E+01 Ellipticity 0.1195913E+00 Gb(Abramov) 0.1614722E-01 Vb(Abramov) -0.1400556E-01 Hb(Abramov) 0.2141665E-02 Ex_ueg -0.3798525E-02 Ec_ueg -0.8016397E-03 Delta_ex -0.4716886E-02 Delta_ec 0.2087244E-02 Delta_et -0.1691954E-01 Pxc 0.4738444E+01 Qxc -0.2259863E+01 3,-1 29 3 -1 2.192613 -0.448892 1.404086 Rho 0.4093153E-02 |GRAD(Rho)| 0.1544300E-15 GRAD(Rho)x -0.1459969E-15 GRAD(Rho)y 0.2610281E-16 GRAD(Rho)z -0.4303669E-16 Laplacian 0.1727158E-01 (-1/4)Del**2(Rho)) -0.4317896E-02 Diamond 0.4902344E-03 Metallicity 0.4178729E+00 Ellipticity 0.4799608E+00 Gb(Abramov) 0.3179319E-02 Vb(Abramov) -0.2040743E-02 Hb(Abramov) 0.1138577E-02 Ex_ueg -0.4835733E-03 Ec_ueg -0.1080987E-03 Delta_ex -0.1047871E-02 Delta_ec 0.9387665E-03 Delta_et -0.4637910E-02 Pxc 0.4473444E+01 Qxc -0.1116221E+01 3,-1 30 3 +1 0.053321 -0.019675 -1.371883 Rho 0.8971478E-02 |GRAD(Rho)| 0.8873255E-17 GRAD(Rho)x -0.6862499E-17 GRAD(Rho)y 0.4566810E-17 GRAD(Rho)z 0.3284055E-17 Laplacian 0.2541025E-01 (-1/4)Del**2(Rho)) -0.6352563E-02 Diamond 0.3864445E-03 Metallicity 0.1050455E+01 Ellipticity -0.1164906E+01 Gb(Abramov) 0.5347223E-02 Vb(Abramov) -0.4341882E-02 Hb(Abramov) 0.1005341E-02 Ex_ueg -0.1376799E-02 Ec_ueg -0.3216315E-03 Delta_ex -0.1031147E-02 Delta_ec 0.1036597E-03 Delta_et -0.9197631E-03 Pxc 0.4280670E+01 Qxc -0.9947422E+01 3,+1 31 3 -1 -0.635164 -0.521358 2.549131 Rho 0.1609043E+00 |GRAD(Rho)| 0.1701251E-13 GRAD(Rho)x 0.2511506E-15 GRAD(Rho)y -0.1699280E-13 GRAD(Rho)z -0.7791816E-15 Laplacian 0.6579988E+00 (-1/4)Del**2(Rho)) -0.1644997E+00 Diamond 0.1713871E+01 Metallicity 0.4985027E+01 Ellipticity 0.1156617E+00 Gb(Abramov) 0.2463391E+00 Vb(Abramov) -0.3281784E+00 Hb(Abramov) -0.8183935E-01 Ex_ueg -0.6463612E-01 Ec_ueg -0.9145162E-02 Delta_ex -0.7428560E-01 Delta_ec 0.2066603E-01 Delta_et -0.2885606E+00 Pxc 0.7067794E+01 Qxc -0.3594575E+01 3,-1 32 3 +1 1.867140 -0.391770 1.243230 Rho 0.3909252E-02 |GRAD(Rho)| 0.2764986E-14 GRAD(Rho)x -0.2691461E-14 GRAD(Rho)y 0.4476470E-15 GRAD(Rho)z -0.4481027E-15 Laplacian 0.1656047E-01 (-1/4)Del**2(Rho)) -0.4140117E-02 Diamond 0.2768267E-03 Metallicity 0.4036733E+00 Ellipticity -0.1881817E+01 Gb(Abramov) 0.3038620E-02 Vb(Abramov) -0.1937124E-02 Hb(Abramov) 0.1101496E-02 Ex_ueg -0.4548239E-03 Ec_ueg -0.1002798E-03 Delta_ex -0.7850426E-03 Delta_ec 0.5199598E-03 Delta_et -0.2622781E-02 Pxc 0.4535551E+01 Qxc -0.1509814E+01 3,+1 33 3 -1 0.948928 -0.290242 -0.401999 Rho 0.1915517E-01 |GRAD(Rho)| 0.1463153E-16 GRAD(Rho)x 0.1108209E-16 GRAD(Rho)y -0.9470308E-18 GRAD(Rho)z 0.9506423E-17 Laplacian 0.7280747E-01 (-1/4)Del**2(Rho)) -0.1820187E-01 Diamond 0.9656256E-02 Metallicity 0.1297918E+01 Ellipticity 0.1280467E+00 Gb(Abramov) 0.1607200E-01 Vb(Abramov) -0.1394213E-01 Hb(Abramov) 0.2129866E-02 Ex_ueg -0.3785296E-02 Ec_ueg -0.7991967E-03 Delta_ex -0.4693026E-02 Delta_ec 0.2079955E-02 Delta_et -0.1684727E-01 Pxc 0.4736376E+01 Qxc -0.2256311E+01 3,-1 34 3 -1 0.779308 -0.078191 2.574544 Rho 0.1612916E+00 |GRAD(Rho)| 0.1201331E-14 GRAD(Rho)x -0.9932772E-15 GRAD(Rho)y 0.1787154E-15 GRAD(Rho)z -0.6516581E-15 Laplacian 0.6611118E+00 (-1/4)Del**2(Rho)) -0.1652780E+00 Diamond 0.1728080E+01 Metallicity 0.4981473E+01 Ellipticity 0.1138580E+00 Gb(Abramov) 0.2474066E+00 Vb(Abramov) -0.3295352E+00 Hb(Abramov) -0.8212864E-01 Ex_ueg -0.6484364E-01 Ec_ueg -0.9170214E-02 Delta_ex -0.7468953E-01 Delta_ec 0.2077050E-01 Delta_et -0.2901808E+00 Pxc 0.7071115E+01 Qxc -0.3595943E+01 3,-1 35 3 -1 1.219851 -1.153907 -1.494017 Rho 0.1390047E+00 |GRAD(Rho)| 0.3341498E-15 GRAD(Rho)x -0.3295704E-15 GRAD(Rho)y 0.4186376E-16 GRAD(Rho)z 0.3587354E-16 Laplacian 0.5614440E+00 (-1/4)Del**2(Rho)) -0.1403610E+00 Diamond 0.1025143E+01 Metallicity 0.4578140E+01 Ellipticity 0.2721397E-01 Gb(Abramov) 0.2006727E+00 Vb(Abramov) -0.2609844E+00 Hb(Abramov) -0.6031172E-01 Ex_ueg -0.5318114E-01 Ec_ueg -0.7743414E-02 Delta_ex -0.5903610E-01 Delta_ec 0.1425433E-01 Delta_et -0.1871271E+00 Pxc 0.6867918E+01 Qxc -0.4141625E+01 3,-1 36 3 -1 0.279544 -0.850405 -0.547081 Rho 0.1724502E-01 |GRAD(Rho)| 0.1124341E-16 GRAD(Rho)x 0.9306408E-17 GRAD(Rho)y 0.2423103E-17 GRAD(Rho)z -0.5825248E-17 Laplacian 0.6601470E-01 (-1/4)Del**2(Rho)) -0.1650367E-01 Diamond 0.6778885E-02 Metallicity 0.1201560E+01 Ellipticity 0.3134729E+01 Gb(Abramov) 0.1430748E-01 Vb(Abramov) -0.1211128E-01 Hb(Abramov) 0.2196199E-02 Ex_ueg -0.3290562E-02 Ec_ueg -0.7068071E-03 Delta_ex -0.4007141E-02 Delta_ec 0.1627917E-02 Delta_et -0.1286446E-01 Pxc 0.4655531E+01 Qxc -0.2461515E+01 3,-1 37 3 +1 0.579506 -0.698853 -0.559404 Rho 0.1695201E-01 |GRAD(Rho)| 0.1560084E-16 GRAD(Rho)x 0.3805805E-17 GRAD(Rho)y -0.1033804E-17 GRAD(Rho)z -0.1509415E-16 Laplacian 0.6164190E-01 (-1/4)Del**2(Rho)) -0.1541048E-01 Diamond 0.4827946E-02 Metallicity 0.1250564E+01 Ellipticity -0.3268872E+01 Gb(Abramov) 0.1348562E-01 Vb(Abramov) -0.1156075E-01 Hb(Abramov) 0.1924861E-02 Ex_ueg -0.3216228E-02 Ec_ueg -0.6927401E-03 Delta_ex -0.3479078E-02 Delta_ec 0.1078762E-02 Delta_et -0.8622384E-02 Pxc 0.4642762E+01 Qxc -0.3225065E+01 3,+1 38 3 -1 2.529966 -0.587667 -2.117525 Rho 0.2392116E+00 |GRAD(Rho)| 0.8865611E-15 GRAD(Rho)x -0.3820728E-15 GRAD(Rho)y 0.1658287E-15 GRAD(Rho)z 0.7826313E-15 Laplacian 0.8312409E+00 (-1/4)Del**2(Rho)) -0.2078102E+00 Diamond 0.2964631E+01 Metallicity 0.7641699E+01 Ellipticity 0.1002786E-01 Gb(Abramov) 0.4032107E+00 Vb(Abramov) -0.5986112E+00 Hb(Abramov) -0.1954005E+00 Ex_ueg -0.1096717E+00 Ec_ueg -0.1438463E-01 Delta_ex -0.1005391E+00 Delta_ec 0.1872808E-01 Delta_et -0.2609147E+00 Pxc 0.7624230E+01 Qxc -0.5368360E+01 3,-1 39 3 -1 2.490684 -0.615004 -0.655917 Rho 0.2401013E+00 |GRAD(Rho)| 0.8480637E-15 GRAD(Rho)x -0.3367532E-15 GRAD(Rho)y 0.6143361E-16 GRAD(Rho)z -0.7759093E-15 Laplacian 0.8248371E+00 (-1/4)Del**2(Rho)) -0.2062093E+00 Diamond 0.2976066E+01 Metallicity 0.7748827E+01 Ellipticity 0.1885747E-02 Gb(Abramov) 0.4037862E+00 Vb(Abramov) -0.6013631E+00 Hb(Abramov) -0.1975769E+00 Ex_ueg -0.1102160E+00 Ec_ueg -0.1444612E-01 Delta_ex -0.9997328E-01 Delta_ec 0.1876399E-01 Delta_et -0.2623253E+00 Pxc 0.7629451E+01 Qxc -0.5327934E+01 3,-1 40 3 -1 -1.130904 1.118586 -1.458706 Rho 0.1441194E+00 |GRAD(Rho)| 0.1611325E-15 GRAD(Rho)x 0.1257268E-15 GRAD(Rho)y 0.6049848E-16 GRAD(Rho)z 0.8060027E-16 Laplacian 0.5830219E+00 (-1/4)Del**2(Rho)) -0.1457555E+00 Diamond 0.1113538E+01 Metallicity 0.4682369E+01 Ellipticity 0.2739986E-01 Gb(Abramov) 0.2109171E+00 Vb(Abramov) -0.2760788E+00 Hb(Abramov) -0.6516167E-01 Ex_ueg -0.5580609E-01 Ec_ueg -0.8068139E-02 Delta_ex -0.6186839E-01 Delta_ec 0.1470416E-01 Delta_et -0.1941171E+00 Pxc 0.6916848E+01 Qxc -0.4207542E+01 3,-1 41 3 +1 -0.551212 0.517292 -0.522336 Rho 0.1536085E-01 |GRAD(Rho)| 0.7590044E-16 GRAD(Rho)x 0.1092592E-16 GRAD(Rho)y 0.6452534E-16 GRAD(Rho)z -0.3844452E-16 Laplacian 0.5475073E-01 (-1/4)Del**2(Rho)) -0.1368768E-01 Diamond 0.3612892E-02 Metallicity 0.1194672E+01 Ellipticity -0.2754507E+01 Gb(Abramov) 0.1185050E-01 Vb(Abramov) -0.1001332E-01 Hb(Abramov) 0.1837179E-02 Ex_ueg -0.2820149E-02 Ec_ueg -0.6168585E-03 Delta_ex -0.2984920E-02 Delta_ec 0.9084914E-03 Delta_et -0.7101698E-02 Pxc 0.4571792E+01 Qxc -0.3285579E+01 3,+1 42 3 +1 -0.408761 1.396975 0.792790 Rho 0.8725224E-02 |GRAD(Rho)| 0.2468625E-16 GRAD(Rho)x 0.7078668E-17 GRAD(Rho)y -0.1665923E-16 GRAD(Rho)z 0.1678610E-16 Laplacian 0.3441589E-01 (-1/4)Del**2(Rho)) -0.8603973E-02 Diamond 0.1062896E-02 Metallicity 0.7404262E+00 Ellipticity -0.1600522E+01 Gb(Abramov) 0.6797750E-02 Vb(Abramov) -0.4991527E-02 Hb(Abramov) 0.1806223E-02 Ex_ueg -0.1326642E-02 Ec_ueg -0.3105865E-03 Delta_ex -0.1632629E-02 Delta_ec 0.5817872E-03 Delta_et -0.3912435E-02 Pxc 0.4271411E+01 Qxc -0.2806231E+01 3,+1 43 3 -1 -0.219401 0.830483 -0.383404 Rho 0.1647148E-01 |GRAD(Rho)| 0.2162087E-16 GRAD(Rho)x 0.3378990E-17 GRAD(Rho)y -0.1521582E-16 GRAD(Rho)z 0.1498411E-16 Laplacian 0.6036383E-01 (-1/4)Del**2(Rho)) -0.1509096E-01 Diamond 0.6061299E-02 Metallicity 0.1217281E+01 Ellipticity 0.2291754E+00 Gb(Abramov) 0.1312229E-01 Vb(Abramov) -0.1115363E-01 Hb(Abramov) 0.1968664E-02 Ex_ueg -0.3095247E-02 Ec_ueg -0.6697325E-03 Delta_ex -0.3668958E-02 Delta_ec 0.1569175E-02 Delta_et -0.1221609E-01 Pxc 0.4621616E+01 Qxc -0.2338144E+01 3,-1 44 3 +1 -0.047670 -0.888294 -0.566746 Rho 0.1696612E-01 |GRAD(Rho)| 0.6319542E-15 GRAD(Rho)x 0.5268353E-15 GRAD(Rho)y -0.2066212E-15 GRAD(Rho)z 0.2812798E-15 Laplacian 0.6176828E-01 (-1/4)Del**2(Rho)) -0.1544207E-01 Diamond 0.4854125E-02 Metallicity 0.1249737E+01 Ellipticity -0.3300120E+01 Gb(Abramov) 0.1351113E-01 Vb(Abramov) -0.1158020E-01 Hb(Abramov) 0.1930937E-02 Ex_ueg -0.3219796E-02 Ec_ueg -0.6934166E-03 Delta_ex -0.3488920E-02 Delta_ec 0.1084473E-02 Delta_et -0.8668355E-02 Pxc 0.4643379E+01 Qxc -0.3217156E+01 3,+1 45 3 -1 1.592423 0.472045 -1.456212 Rho 0.1347136E+00 |GRAD(Rho)| 0.4064794E-15 GRAD(Rho)x -0.1576362E-15 GRAD(Rho)y 0.3745647E-15 GRAD(Rho)z 0.8809990E-17 Laplacian 0.5501757E+00 (-1/4)Del**2(Rho)) -0.1375439E+00 Diamond 0.9690275E+00 Metallicity 0.4434019E+01 Ellipticity 0.2457736E-01 Gb(Abramov) 0.1933414E+00 Vb(Abramov) -0.2491388E+00 Hb(Abramov) -0.5579743E-01 Ex_ueg -0.5100355E-01 Ec_ueg -0.7472268E-02 Delta_ex -0.5742918E-01 Delta_ec 0.1410837E-01 Delta_et -0.1844062E+00 Pxc 0.6825712E+01 Qxc -0.4070574E+01 3,-1 46 3 -1 -0.654502 2.113204 1.892848 Rho 0.3058127E+00 |GRAD(Rho)| 0.8191005E-13 GRAD(Rho)x -0.8775537E-14 GRAD(Rho)y 0.8336994E-14 GRAD(Rho)z 0.8101075E-13 Laplacian -0.1552967E+01 (-1/4)Del**2(Rho)) 0.3882417E+00 Diamond 0.5235023E+01 Metallicity -0.6159472E+01 Ellipticity 0.1701028E-02 Gb(Abramov) 0.1397328E+00 Vb(Abramov) -0.6677074E+00 Hb(Abramov) -0.5279745E+00 Ex_ueg -0.1521688E+00 Ec_ueg -0.1910732E-01 Delta_ex 0.1515476E+00 Delta_ec 0.5484404E-01 Delta_et -0.1275477E+01 Pxc 0.7963904E+01 Qxc 0.2763246E+01 3,-1 47 3 -1 -0.684888 2.503492 -2.034708 Rho 0.2413095E+00 |GRAD(Rho)| 0.1576320E-12 GRAD(Rho)x 0.2788873E-13 GRAD(Rho)y -0.1036461E-12 GRAD(Rho)z 0.1154450E-12 Laplacian 0.8338630E+00 (-1/4)Del**2(Rho)) -0.2084657E+00 Diamond 0.3007190E+01 Metallicity 0.7729341E+01 Ellipticity 0.4257127E-02 Gb(Abramov) 0.4075276E+00 Vb(Abramov) -0.6065895E+00 Hb(Abramov) -0.1990619E+00 Ex_ueg -0.1109560E+00 Ec_ueg -0.1452968E-01 Delta_ex -0.1010953E+00 Delta_ec 0.1875592E-01 Delta_et -0.2614718E+00 Pxc 0.7636508E+01 Qxc -0.5390049E+01 3,-1 48 3 -1 -0.671149 2.380681 -0.563050 Rho 0.2252162E+00 |GRAD(Rho)| 0.4064780E-12 GRAD(Rho)x 0.6638346E-13 GRAD(Rho)y -0.2058371E-12 GRAD(Rho)z -0.3441637E-12 Laplacian 0.7949200E+00 (-1/4)Del**2(Rho)) -0.1987300E+00 Diamond 0.2635633E+01 Metallicity 0.7226964E+01 Ellipticity 0.1791976E-01 Gb(Abramov) 0.3718558E+00 Vb(Abramov) -0.5449815E+00 Hb(Abramov) -0.1731258E+00 Ex_ueg -0.1012010E+00 Ec_ueg -0.1342314E-01 Delta_ex -0.9464784E-01 Delta_ec 0.1821335E-01 Delta_et -0.2529244E+00 Pxc 0.7539289E+01 Qxc -0.5196621E+01 3,-1 49 3 -1 -0.716245 2.392794 1.168355 Rho 0.4415728E-01 |GRAD(Rho)| 0.2958598E-16 GRAD(Rho)x -0.5104229E-17 GRAD(Rho)y 0.1673687E-16 GRAD(Rho)z -0.2385696E-16 Laplacian 0.1251457E+00 (-1/4)Del**2(Rho)) -0.3128644E-01 Diamond 0.8722326E-01 Metallicity 0.3037626E+01 Ellipticity 0.2160891E-01 Gb(Abramov) 0.3669704E-01 Vb(Abramov) -0.4210764E-01 Hb(Abramov) -0.5410601E-02 Ex_ueg -0.1152714E-01 Ec_ueg -0.2094550E-02 Delta_ex -0.1169654E-01 Delta_ec 0.6787752E-02 Delta_et -0.6983404E-01 Pxc 0.5503395E+01 Qxc -0.1723184E+01 3,-1 50 3 -1 0.430541 1.588251 -1.435148 Rho 0.1447938E+00 |GRAD(Rho)| 0.6112906E-15 GRAD(Rho)x -0.5760908E-15 GRAD(Rho)y 0.2042434E-15 GRAD(Rho)z 0.8953138E-17 Laplacian 0.5850731E+00 (-1/4)Del**2(Rho)) -0.1462683E+00 Diamond 0.1124557E+01 Metallicity 0.4702400E+01 Ellipticity 0.2815824E-01 Gb(Abramov) 0.2121475E+00 Vb(Abramov) -0.2780267E+00 Hb(Abramov) -0.6587922E-01 Ex_ueg -0.5615454E-01 Ec_ueg -0.8111078E-02 Delta_ex -0.6216576E-01 Delta_ec 0.1475411E-01 Delta_et -0.1949393E+00 Pxc 0.6923191E+01 Qxc -0.4213454E+01 3,-1 51 3 -1 0.009976 -0.037584 1.357890 Rho 0.2281267E+00 |GRAD(Rho)| 0.5970349E-15 GRAD(Rho)x 0.7267702E-17 GRAD(Rho)y -0.5999566E-16 GRAD(Rho)z -0.5939683E-15 Laplacian 0.9371293E+00 (-1/4)Del**2(Rho)) -0.2342823E+00 Diamond 0.3594346E+01 Metallicity 0.6262878E+01 Ellipticity 0.5418692E-02 Gb(Abramov) 0.4007351E+00 Vb(Abramov) -0.5671880E+00 Hb(Abramov) -0.1664528E+00 Ex_ueg -0.1029485E+00 Ec_ueg -0.1362221E-01 Delta_ex -0.1144508E+00 Delta_ec 0.2585544E-01 Delta_et -0.3774459E+00 Pxc 0.7557399E+01 Qxc -0.4426566E+01 3,-1 52 3 -1 -0.297617 0.896752 2.358305 Rho 0.1712543E+00 |GRAD(Rho)| 0.8176432E-14 GRAD(Rho)x 0.2786019E-14 GRAD(Rho)y -0.7639286E-14 GRAD(Rho)z -0.8564138E-15 Laplacian 0.6909973E+00 (-1/4)Del**2(Rho)) -0.1727493E+00 Diamond 0.1958777E+01 Metallicity 0.5266709E+01 Ellipticity 0.1055540E+00 Gb(Abramov) 0.2668030E+00 Vb(Abramov) -0.3608566E+00 Hb(Abramov) -0.9405363E-01 Ex_ueg -0.7023826E-01 Ec_ueg -0.9817706E-02 Delta_ex -0.7933093E-01 Delta_ec 0.2167636E-01 Delta_et -0.3066200E+00 Pxc 0.7154244E+01 Qxc -0.3659790E+01 3,-1 53 3 +1 0.260149 0.744523 -0.513453 Rho 0.1520990E-01 |GRAD(Rho)| 0.5953290E-14 GRAD(Rho)x 0.1922159E-14 GRAD(Rho)y 0.4839636E-14 GRAD(Rho)z -0.2885288E-14 Laplacian 0.5405385E-01 (-1/4)Del**2(Rho)) -0.1351346E-01 Diamond 0.3541052E-02 Metallicity 0.1190320E+01 Ellipticity -0.2819670E+01 Gb(Abramov) 0.1168986E-01 Vb(Abramov) -0.9866267E-02 Hb(Abramov) 0.1823597E-02 Ex_ueg -0.2783257E-02 Ec_ueg -0.6097051E-03 Delta_ex -0.2944063E-02 Delta_ec 0.9052332E-03 Delta_et -0.7053985E-02 Pxc 0.4564924E+01 Qxc -0.3252270E+01 3,+1 54 3 -1 1.657357 -0.056264 3.626000 Rho 0.3295754E+00 |GRAD(Rho)| 0.1184656E-14 GRAD(Rho)x 0.9650220E-16 GRAD(Rho)y 0.3020411E-15 GRAD(Rho)z 0.1141433E-14 Laplacian -0.1739761E+01 (-1/4)Del**2(Rho)) 0.4349402E+00 Diamond 0.6169073E+01 Metallicity -0.6228473E+01 Ellipticity 0.1995399E-02 Gb(Abramov) 0.1615421E+00 Vb(Abramov) -0.7580243E+00 Hb(Abramov) -0.5964822E+00 Ex_ueg -0.1681350E+00 Ec_ueg -0.2085173E-01 Delta_ex 0.1757195E+00 Delta_ec 0.5989032E-01 Delta_et -0.1441979E+01 Pxc 0.8063360E+01 Qxc 0.2934021E+01 3,-1 55 3 -1 -1.346637 -1.062971 3.586581 Rho 0.3296547E+00 |GRAD(Rho)| 0.3011595E-15 GRAD(Rho)x -0.1925002E-15 GRAD(Rho)y -0.1991222E-15 GRAD(Rho)z 0.1182839E-15 Laplacian -0.1738670E+01 (-1/4)Del**2(Rho)) 0.4346675E+00 Diamond 0.6166169E+01 Metallicity -0.6234881E+01 Ellipticity 0.1766412E-02 Gb(Abramov) 0.1619050E+00 Vb(Abramov) -0.7584775E+00 Hb(Abramov) -0.5965725E+00 Ex_ueg -0.1681889E+00 Ec_ueg -0.2085760E-01 Delta_ex 0.1756286E+00 Delta_ec 0.5984774E-01 Delta_et -0.1441115E+01 Pxc 0.8063675E+01 Qxc 0.2934591E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 40 21 50 45 47 48 43 25 23 22 28 35 36 38 39 33 24 29 49 51 34 31 52 54 55 46 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 9 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 13 8 9 13 16 15 18 14 15 16 17 19 20 18 1.904096 1.931951 1.902457 1.929728 1.715504 1.741643 2.854872 1.918411 1.718295 1.718609 2.765530 1.918962 2.772834 1.718648 1.718350 2.767289 3.215582 3.241313 1.688475 1.644490 1.778579 1.779724 1.758738 0.983290 0.983251 1.008677 1.904473 1.932339 1.902829 1.930113 1.715557 1.741745 2.856010 1.918794 1.718373 1.718688 2.766428 1.919350 2.783146 1.718724 1.718427 2.768181 3.220744 3.248000 1.693132 1.644520 1.779769 1.780907 1.759388 0.983508 0.983468 1.008758 23 23 23 23 21 21 31 23 21 21 31 23 31 21 21 31 35 35 22 20 21 21 21 17 18 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Mo Mo O Mo O O O O O O O V O O O H H H -0.9485 -0.9474 2.3155 2.2680 -0.9464 2.2629 -0.6588 -0.6554 -0.6577 -0.6497 -0.7414 -0.6556 -0.8903 2.0731 -0.6956 -0.6960 -0.7093 0.3097 0.3118 0.3110 1.9527 1.9531 1.9379 1.9457 1.9530 1.9464 1.9897 1.9874 1.9897 1.9900 1.9826 1.9874 1.9885 1.9332 1.9039 1.9041 1.9046 0.5329 0.5951 0.5957 4.9658 4.9639 6.1093 6.1148 4.9628 6.1169 4.6327 4.6323 4.6317 4.6234 4.7236 4.6325 4.8739 6.0401 4.7614 4.7616 4.7743 0.1574 0.0932 0.0933 0.0300 0.0305 3.6373 3.6714 0.0306 3.6738 0.0364 0.0357 0.0363 0.0363 0.0352 0.0358 0.0279 2.9535 0.0303 0.0303 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19 20 O O Mo Mo O Mo O O O O O O O V O O O H H H -1.198596 -1.198162 3.107951 3.097054 -1.195622 3.095870 -0.936070 -0.934255 -0.935257 -0.926162 -0.908405 -0.934330 -0.950359 2.097847 -0.534742 -0.535397 -0.552880 0.075380 0.133488 0.132647 -0.952881 -0.949415 2.321948 2.323916 -0.946766 2.321776 -0.674496 -0.679235 -0.673083 -0.660868 -0.688941 -0.679315 -0.782924 1.567015 -0.678820 -0.677403 -0.641492 0.322769 0.414991 0.413226 -1.058244 -1.051314 2.308656 2.317693 -1.017799 2.308635 -0.594328 -0.647583 -0.580621 -0.619489 -0.533346 -0.647560 -0.652739 1.631916 -0.945093 -0.875528 -0.496184 0.072545 0.563115 0.517269 -0.42389149 1.32164020 6.69472376 6.83708586 -12.57659510 0.19901338 1.16640356 -11.91614364 -3.25010522 24.49273874 -105.4631 138.2882 -72.2997 -106.9869 -1.2083 -147.6698 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 0 Mar09-2024 21:01:56 Nodes: 1 Procs: 1 Mar09-2024 21:01:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Mar09-2024 21:01:58 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 21:01:59 Nodes: 1 Procs: 1 Mar09-2024 21:01:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 21:02:00 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -5.32229615 -5.42007868 -5.42297769 -5.42316412 -5.42399586 -5.42426280 -5.42496722 -5.42540811 -5.42584274 -5.42599424 -5.42591311 -5.42600391 -5.42628867 -5.42635912 -5.42641022 -5.42647367 -5.42666779 -5.42662179 -5.42668515 -5.42672284 -5.42675186 -5.42676535 GEOMETRY CONVERGED