ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:03:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 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 23:03:02 Nodes: 1 Procs: 1 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:03:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 23:03:02 Nodes: 1 Procs: 1 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 0 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:03:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 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 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 0 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 23:03:04 Nodes: 1 Procs: 1 Mar09-2024 23:03:04 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 23:03:05 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) 0.41 0.03 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 23:03:02 Nodes: 1 Procs: 1 Mar09-2024 23:03:02 Nodes: 1 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-0.1676289E+00 Diamond 0.1445571E+01 Metallicity 0.4890195E+01 Ellipticity 0.2316313E-01 Gb(Abramov) 0.2483756E+00 Vb(Abramov) -0.3291224E+00 Hb(Abramov) -0.8074672E-01 Ex_ueg -0.6461738E-01 Ec_ueg -0.9142898E-02 Delta_ex -0.7296852E-01 Delta_ec 0.1619263E-01 Delta_et -0.2162344E+00 Pxc 0.7067494E+01 Qxc -0.4506281E+01 3,-1 28 3 -1 -0.658527 0.144810 1.504578 Rho 0.2282960E+00 |GRAD(Rho)| 0.5542000E-15 GRAD(Rho)x -0.5275812E-15 GRAD(Rho)y -0.1224852E-16 GRAD(Rho)z -0.1692501E-15 Laplacian 0.9174036E+00 (-1/4)Del**2(Rho)) -0.2293509E+00 Diamond 0.3553593E+01 Metallicity 0.6405451E+01 Ellipticity 0.8074337E-02 Gb(Abramov) 0.3977499E+00 Vb(Abramov) -0.5661490E+00 Hb(Abramov) -0.1683990E+00 Ex_ueg -0.1030503E+00 Ec_ueg -0.1363380E-01 Delta_ex -0.1122433E+00 Delta_ec 0.2562902E-01 Delta_et -0.3752601E+00 Pxc 0.7558445E+01 Qxc -0.4379538E+01 3,-1 29 3 +1 -0.835727 1.350103 0.516374 Rho 0.8750825E-02 |GRAD(Rho)| 0.1285354E-15 GRAD(Rho)x 0.1009275E-15 GRAD(Rho)y -0.1741515E-16 GRAD(Rho)z 0.7766394E-16 Laplacian 0.3173145E-01 (-1/4)Del**2(Rho)) -0.7932862E-02 Diamond 0.9034721E-03 Metallicity 0.8069963E+00 Ellipticity -0.1604619E+01 Gb(Abramov) 0.6355540E-02 Vb(Abramov) -0.4778218E-02 Hb(Abramov) 0.1577322E-02 Ex_ueg -0.1331835E-02 Ec_ueg -0.3117335E-03 Delta_ex -0.1470955E-02 Delta_ec 0.4731867E-03 Delta_et -0.3227139E-02 Pxc 0.4272351E+01 Qxc -0.3108615E+01 3,+1 30 3 +1 2.085685 -0.996025 -0.090288 Rho 0.2946238E-01 |GRAD(Rho)| 0.3667312E-16 GRAD(Rho)x 0.3092259E-16 GRAD(Rho)y -0.5407174E-17 GRAD(Rho)z -0.1895978E-16 Laplacian 0.1180611E+00 (-1/4)Del**2(Rho)) -0.2951529E-01 Diamond 0.1541440E-01 Metallicity 0.1640410E+01 Ellipticity -0.2048154E+01 Gb(Abramov) 0.2774639E-01 Vb(Abramov) -0.2597749E-01 Hb(Abramov) 0.1768899E-02 Ex_ueg -0.6720611E-02 Ec_ueg -0.1315909E-02 Delta_ex -0.7329456E-02 Delta_ec 0.1388614E-02 Delta_et -0.1281732E-01 Pxc 0.5107199E+01 Qxc -0.5278254E+01 3,+1 31 3 +1 1.752372 -0.404650 1.886458 Rho 0.8039074E-02 |GRAD(Rho)| 0.1065428E-14 GRAD(Rho)x -0.7703731E-15 GRAD(Rho)y -0.1376598E-16 GRAD(Rho)z -0.7358480E-15 Laplacian 0.2889109E-01 (-1/4)Del**2(Rho)) -0.7222773E-02 Diamond 0.6472358E-03 Metallicity 0.7694715E+00 Ellipticity -0.1415461E+01 Gb(Abramov) 0.5741468E-02 Vb(Abramov) -0.4260164E-02 Hb(Abramov) 0.1481305E-02 Ex_ueg -0.1189396E-02 Ec_ueg -0.2799530E-03 Delta_ex -0.1268962E-02 Delta_ec 0.3554463E-03 Delta_et -0.2429935E-02 Pxc 0.4248555E+01 Qxc -0.3570052E+01 3,+1 32 3 -1 2.117738 -0.574340 0.200824 Rho 0.3456734E-01 |GRAD(Rho)| 0.5221417E-16 GRAD(Rho)x -0.4382739E-16 GRAD(Rho)y -0.2104940E-16 GRAD(Rho)z 0.1903687E-16 Laplacian 0.1391457E+00 (-1/4)Del**2(Rho)) -0.3478643E-01 Diamond 0.4181089E-01 Metallicity 0.1816574E+01 Ellipticity 0.1578842E+00 Gb(Abramov) 0.3372298E-01 Vb(Abramov) -0.3265952E-01 Hb(Abramov) 0.1063454E-02 Ex_ueg -0.8316482E-02 Ec_ueg -0.1581514E-02 Delta_ex -0.1038714E-01 Delta_ec 0.4043819E-02 Delta_et -0.3862146E-01 Pxc 0.5258558E+01 Qxc -0.2568646E+01 3,-1 33 3 -1 2.225132 -0.462448 2.595917 Rho 0.1331024E-01 |GRAD(Rho)| 0.1904319E-16 GRAD(Rho)x 0.9540979E-17 GRAD(Rho)y 0.1626303E-18 GRAD(Rho)z -0.1647987E-16 Laplacian 0.4855205E-01 (-1/4)Del**2(Rho)) -0.1213801E-01 Diamond 0.5945613E-02 Metallicity 0.1061000E+01 Ellipticity 0.1573389E+00 Gb(Abramov) 0.1023841E-01 Vb(Abramov) -0.8338812E-02 Hb(Abramov) 0.1899600E-02 Ex_ueg -0.2329697E-02 Ec_ueg -0.5203869E-03 Delta_ex -0.3384885E-02 Delta_ec 0.2294091E-02 Delta_et -0.1643743E-01 Pxc 0.4476855E+01 Qxc -0.1475480E+01 3,-1 34 3 -1 3.030950 0.487851 -0.236588 Rho 0.1532805E+00 |GRAD(Rho)| 0.2375680E-12 GRAD(Rho)x 0.1006234E-12 GRAD(Rho)y -0.2047599E-12 GRAD(Rho)z 0.6623354E-13 Laplacian 0.6120929E+00 (-1/4)Del**2(Rho)) -0.1530232E+00 Diamond 0.1256370E+01 Metallicity 0.4942431E+01 Ellipticity 0.3901555E-01 Gb(Abramov) 0.2280666E+00 Vb(Abramov) -0.3031100E+00 Hb(Abramov) -0.7504337E-01 Ex_ueg -0.6058534E-01 Ec_ueg -0.8653842E-02 Delta_ex -0.6592249E-01 Delta_ec 0.1515833E-01 Delta_et -0.2017009E+00 Pxc 0.7000976E+01 Qxc -0.4348929E+01 3,-1 35 3 -1 -0.217374 -2.253270 -0.696573 Rho 0.1171745E+00 |GRAD(Rho)| 0.2038453E-12 GRAD(Rho)x 0.1870801E-12 GRAD(Rho)y -0.6539960E-13 GRAD(Rho)z 0.4771629E-13 Laplacian 0.5055519E+00 (-1/4)Del**2(Rho)) -0.1263880E+00 Diamond 0.7660000E+00 Metallicity 0.3824453E+01 Ellipticity 0.1501333E-01 Gb(Abramov) 0.1648195E+00 Vb(Abramov) -0.2032510E+00 Hb(Abramov) -0.3843149E-01 Ex_ueg -0.4234765E-01 Ec_ueg -0.6376687E-02 Delta_ex -0.5120829E-01 Delta_ec 0.1372377E-01 Delta_et -0.1758354E+00 Pxc 0.6641011E+01 Qxc -0.3731356E+01 3,-1 36 3 -1 0.858155 -3.292670 -0.600451 Rho 0.2327153E+00 |GRAD(Rho)| 0.1864585E-14 GRAD(Rho)x -0.6076276E-16 GRAD(Rho)y 0.1774731E-14 GRAD(Rho)z -0.5686098E-15 Laplacian 0.8222046E+00 (-1/4)Del**2(Rho)) -0.2055512E+00 Diamond 0.2837140E+01 Metallicity 0.7379181E+01 Ellipticity 0.3006369E-01 Gb(Abramov) 0.3898340E+00 Vb(Abramov) -0.5741168E+00 Hb(Abramov) -0.1842828E+00 Ex_ueg -0.1057187E+00 Ec_ueg -0.1393700E-01 Delta_ex -0.9873874E-01 Delta_ec 0.1867659E-01 Delta_et -0.2598761E+00 Pxc 0.7585469E+01 Qxc -0.5286766E+01 3,-1 37 3 -1 0.712175 -2.447686 -1.835049 Rho 0.2313769E+00 |GRAD(Rho)| 0.1483014E-14 GRAD(Rho)x 0.1159486E-15 GRAD(Rho)y -0.6582801E-16 GRAD(Rho)z -0.1477009E-14 Laplacian 0.8245795E+00 (-1/4)Del**2(Rho)) -0.2061449E+00 Diamond 0.2818010E+01 Metallicity 0.7287532E+01 Ellipticity 0.3276718E-01 Gb(Abramov) 0.3878112E+00 Vb(Abramov) -0.5694775E+00 Hb(Abramov) -0.1816663E+00 Ex_ueg -0.1049087E+00 Ec_ueg -0.1384506E-01 Delta_ex -0.9883317E-01 Delta_ec 0.1868548E-01 Delta_et -0.2596080E+00 Pxc 0.7577342E+01 Qxc -0.5289304E+01 3,-1 38 3 -1 1.796977 -2.139799 -0.870712 Rho 0.1177623E+00 |GRAD(Rho)| 0.9022055E-16 GRAD(Rho)x 0.7379351E-16 GRAD(Rho)y 0.5034764E-16 GRAD(Rho)z -0.1262460E-16 Laplacian 0.4476126E+00 (-1/4)Del**2(Rho)) -0.1119031E+00 Diamond 0.6832259E+00 Metallicity 0.4355664E+01 Ellipticity 0.5582763E-01 Gb(Abramov) 0.1558375E+00 Vb(Abramov) -0.1997719E+00 Hb(Abramov) -0.4393438E-01 Ex_ueg -0.4263110E-01 Ec_ueg -0.6413058E-02 Delta_ex -0.4540604E-01 Delta_ec 0.1215950E-01 Delta_et -0.1559684E+00 Pxc 0.6647546E+01 Qxc -0.3734204E+01 3,-1 39 3 +1 1.412237 0.669841 0.111747 Rho 0.1262008E-01 |GRAD(Rho)| 0.3639094E-14 GRAD(Rho)x -0.2179009E-14 GRAD(Rho)y 0.2021837E-14 GRAD(Rho)z 0.2099310E-14 Laplacian 0.4792963E-01 (-1/4)Del**2(Rho)) -0.1198241E-01 Diamond 0.1647915E-02 Metallicity 0.9835110E+00 Ellipticity -0.1284739E+01 Gb(Abramov) 0.9952411E-02 Vb(Abramov) -0.7922413E-02 Hb(Abramov) 0.2029998E-02 Ex_ueg -0.2170041E-02 Ec_ueg -0.4882692E-03 Delta_ex -0.2276730E-02 Delta_ec 0.4242945E-03 Delta_et -0.3368679E-02 Pxc 0.4444353E+01 Qxc -0.5365918E+01 3,+1 40 3 -1 -2.087292 1.038037 0.655046 Rho 0.1773498E-01 |GRAD(Rho)| 0.2513301E-16 GRAD(Rho)x -0.2011293E-17 GRAD(Rho)y -0.2331940E-16 GRAD(Rho)z -0.9155798E-17 Laplacian 0.6534070E-01 (-1/4)Del**2(Rho)) -0.1633518E-01 Diamond 0.7668697E-02 Metallicity 0.1271981E+01 Ellipticity 0.4274952E+00 Gb(Abramov) 0.1435312E-01 Vb(Abramov) -0.1237107E-01 Hb(Abramov) 0.1982054E-02 Ex_ueg -0.3415802E-02 Ec_ueg -0.7303928E-03 Delta_ex -0.4113011E-02 Delta_ec 0.1825197E-02 Delta_et -0.1447280E-01 Pxc 0.4676664E+01 Qxc -0.2253462E+01 3,-1 41 3 -1 -0.065837 2.340361 -0.671284 Rho 0.1058942E+00 |GRAD(Rho)| 0.3570859E-13 GRAD(Rho)x -0.1648966E-13 GRAD(Rho)y 0.1009116E-13 GRAD(Rho)z -0.3002271E-13 Laplacian 0.4435144E+00 (-1/4)Del**2(Rho)) -0.1108786E+00 Diamond 0.5934729E+00 Metallicity 0.3682636E+01 Ellipticity 0.1642199E-01 Gb(Abramov) 0.1419733E+00 Vb(Abramov) -0.1730680E+00 Hb(Abramov) -0.3109471E-01 Ex_ueg -0.3700108E-01 Ec_ueg -0.5683462E-02 Delta_ex -0.4384263E-01 Delta_ec 0.1227951E-01 Delta_et -0.1543415E+00 Pxc 0.6510307E+01 Qxc -0.3570389E+01 3,-1 42 3 -1 0.831249 1.735245 -1.599990 Rho 0.2275003E+00 |GRAD(Rho)| 0.1199280E-10 GRAD(Rho)x -0.7919459E-12 GRAD(Rho)y -0.1163251E-10 GRAD(Rho)z -0.2807957E-11 Laplacian 0.8209363E+00 (-1/4)Del**2(Rho)) -0.2052341E+00 Diamond 0.2740022E+01 Metallicity 0.7116617E+01 Ellipticity 0.3664880E-01 Gb(Abramov) 0.3802515E+00 Vb(Abramov) -0.5552688E+00 Hb(Abramov) -0.1750174E+00 Ex_ueg -0.1025717E+00 Ec_ueg -0.1357933E-01 Delta_ex -0.9791457E-01 Delta_ec 0.1860101E-01 Delta_et -0.2578309E+00 Pxc 0.7553522E+01 Qxc -0.5263938E+01 3,-1 43 3 -1 -3.097886 -0.552056 -0.372881 Rho 0.1377883E+00 |GRAD(Rho)| 0.1125151E-12 GRAD(Rho)x 0.2423174E-13 GRAD(Rho)y -0.1084226E-12 GRAD(Rho)z 0.1780438E-13 Laplacian 0.5572828E+00 (-1/4)Del**2(Rho)) -0.1393207E+00 Diamond 0.1017306E+01 Metallicity 0.4545255E+01 Ellipticity 0.1994450E-01 Gb(Abramov) 0.1984218E+00 Vb(Abramov) -0.2575229E+00 Hb(Abramov) -0.5910112E-01 Ex_ueg -0.5256157E-01 Ec_ueg -0.7666435E-02 Delta_ex -0.5858953E-01 Delta_ec 0.1438727E-01 Delta_et -0.1890573E+00 Pxc 0.6856064E+01 Qxc -0.4072317E+01 3,-1 44 3 +1 -0.725736 -0.955469 0.427197 Rho 0.9589249E-02 |GRAD(Rho)| 0.1130054E-16 GRAD(Rho)x -0.1095309E-16 GRAD(Rho)y -0.1873454E-17 GRAD(Rho)z 0.2054796E-17 Laplacian 0.3931174E-01 (-1/4)Del**2(Rho)) -0.9827935E-02 Diamond 0.1255177E-02 Metallicity 0.7586915E+00 Ellipticity -0.1468759E+01 Gb(Abramov) 0.7794685E-02 Vb(Abramov) -0.5761435E-02 Hb(Abramov) 0.2033250E-02 Ex_ueg -0.1504635E-02 Ec_ueg -0.3494564E-03 Delta_ex -0.1859881E-02 Delta_ec 0.5773327E-03 Delta_et -0.4038744E-02 Pxc 0.4305645E+01 Qxc -0.3221506E+01 3,+1 45 3 -1 -2.121012 -0.673266 0.622374 Rho 0.2284312E-01 |GRAD(Rho)| 0.1228277E-16 GRAD(Rho)x 0.2967606E-17 GRAD(Rho)y 0.1454911E-17 GRAD(Rho)z -0.1182975E-16 Laplacian 0.8648260E-01 (-1/4)Del**2(Rho)) -0.2162065E-01 Diamond 0.1528064E-01 Metallicity 0.1465357E+01 Ellipticity 0.1070252E+00 Gb(Abramov) 0.1969409E-01 Vb(Abramov) -0.1776754E-01 Hb(Abramov) 0.1926556E-02 Ex_ueg -0.4786950E-02 Ec_ueg -0.9807438E-03 Delta_ex -0.5899066E-02 Delta_ec 0.2624511E-02 Delta_et -0.2231938E-01 Pxc 0.4880938E+01 Qxc -0.2247682E+01 3,-1 46 3 +1 -2.269681 0.710546 0.478829 Rho 0.1677870E-01 |GRAD(Rho)| 0.1764913E-16 GRAD(Rho)x 0.3515273E-17 GRAD(Rho)y 0.1720977E-16 GRAD(Rho)z 0.1720011E-17 Laplacian 0.6068671E-01 (-1/4)Del**2(Rho)) -0.1517168E-01 Diamond 0.4521087E-02 Metallicity 0.1248677E+01 Ellipticity -0.2659444E+01 Gb(Abramov) 0.1327187E-01 Vb(Abramov) -0.1137207E-01 Hb(Abramov) 0.1899805E-02 Ex_ueg -0.3172460E-02 Ec_ueg -0.6844330E-03 Delta_ex -0.3385484E-02 Delta_ec 0.1007405E-02 Delta_et -0.8055013E-02 Pxc 0.4635165E+01 Qxc -0.3360598E+01 3,+1 47 3 -1 0.841787 -1.546904 -0.252546 Rho 0.9103425E-01 |GRAD(Rho)| 0.5322680E-12 GRAD(Rho)x 0.4747617E-12 GRAD(Rho)y -0.1544201E-12 GRAD(Rho)z -0.1845669E-12 Laplacian 0.3618518E+00 (-1/4)Del**2(Rho)) -0.9046295E-01 Diamond 0.3985834E+00 Metallicity 0.3508249E+01 Ellipticity 0.5964161E-01 Gb(Abramov) 0.1132031E+00 Vb(Abramov) -0.1359432E+00 Hb(Abramov) -0.2274011E-01 Ex_ueg -0.3024532E-01 Ec_ueg -0.4785218E-02 Delta_ex -0.3444313E-01 Delta_ec 0.1018750E-01 Delta_et -0.1240301E+00 Pxc 0.6320572E+01 Qxc -0.3380920E+01 3,-1 48 3 -1 3.022663 -1.198683 -0.430129 Rho 0.1478281E+00 |GRAD(Rho)| 0.2791459E-15 GRAD(Rho)x -0.1608278E-15 GRAD(Rho)y -0.1933404E-15 GRAD(Rho)z -0.1211460E-15 Laplacian 0.5612972E+00 (-1/4)Del**2(Rho)) -0.1403243E+00 Diamond 0.1117011E+01 Metallicity 0.5073975E+01 Ellipticity 0.5819065E-01 Gb(Abramov) 0.2122165E+00 Vb(Abramov) -0.2841088E+00 Hb(Abramov) -0.7189224E-01 Ex_ueg -0.5772902E-01 Ec_ueg -0.8304623E-02 Delta_ex -0.6005535E-01 Delta_ec 0.1428021E-01 Delta_et -0.1896801E+00 Pxc 0.6951432E+01 Qxc -0.4205496E+01 3,-1 49 3 -1 -2.934704 2.329534 0.771388 Rho 0.2293529E+00 |GRAD(Rho)| 0.1380821E-15 GRAD(Rho)x -0.8571973E-16 GRAD(Rho)y 0.5854692E-17 GRAD(Rho)z 0.1080950E-15 Laplacian 0.8063027E+00 (-1/4)Del**2(Rho)) -0.2015757E+00 Diamond 0.2738087E+01 Metallicity 0.7344386E+01 Ellipticity 0.1906708E-02 Gb(Abramov) 0.3811254E+00 Vb(Abramov) -0.5606751E+00 Hb(Abramov) -0.1795497E+00 Ex_ueg -0.1036869E+00 Ec_ueg -0.1370622E-01 Delta_ex -0.9648768E-01 Delta_ec 0.1843394E-01 Delta_et -0.2564759E+00 Pxc 0.7564957E+01 Qxc -0.5234240E+01 3,-1 50 3 -1 0.472967 1.006326 1.402476 Rho 0.1767673E+00 |GRAD(Rho)| 0.7776031E-15 GRAD(Rho)x -0.2177415E-15 GRAD(Rho)y -0.7054272E-15 GRAD(Rho)z 0.2441876E-15 Laplacian 0.7330622E+00 (-1/4)Del**2(Rho)) -0.1832656E+00 Diamond 0.2089800E+01 Metallicity 0.5233700E+01 Ellipticity 0.5483589E-01 Gb(Abramov) 0.2820365E+00 Vb(Abramov) -0.3808075E+00 Hb(Abramov) -0.9877096E-01 Ex_ueg -0.7326911E-01 Ec_ueg -0.1017850E-01 Delta_ex -0.8424633E-01 Delta_ec 0.2184402E-01 Delta_et -0.3084455E+00 Pxc 0.7198422E+01 Qxc -0.3856722E+01 3,-1 51 3 -1 0.849557 1.960233 0.256792 Rho 0.1007504E+00 |GRAD(Rho)| 0.2231041E-15 GRAD(Rho)x 0.6108039E-16 GRAD(Rho)y 0.7737646E-16 GRAD(Rho)z -0.2001437E-15 Laplacian 0.3919580E+00 (-1/4)Del**2(Rho)) -0.9798951E-01 Diamond 0.4795827E+00 Metallicity 0.3835174E+01 Ellipticity 0.3654667E-01 Gb(Abramov) 0.1279608E+00 Vb(Abramov) -0.1579321E+00 Hb(Abramov) -0.2997130E-01 Ex_ueg -0.3462429E-01 Ec_ueg -0.5370533E-02 Delta_ex -0.3805530E-01 Delta_ec 0.1053918E-01 Delta_et -0.1306510E+00 Pxc 0.6447087E+01 Qxc -0.3610840E+01 3,-1 52 3 -1 3.368157 -0.470990 0.980561 Rho 0.2207522E+00 |GRAD(Rho)| 0.3435420E-12 GRAD(Rho)x 0.8844455E-14 GRAD(Rho)y 0.2787662E-13 GRAD(Rho)z -0.3422948E-12 Laplacian 0.7836261E+00 (-1/4)Del**2(Rho)) -0.1959065E+00 Diamond 0.2529557E+01 Metallicity 0.7090541E+01 Ellipticity 0.6308328E-02 Gb(Abramov) 0.3621182E+00 Vb(Abramov) -0.5283299E+00 Hb(Abramov) -0.1662117E+00 Ex_ueg -0.9853529E-01 Ec_ueg -0.1311873E-01 Delta_ex -0.9278152E-01 Delta_ec 0.1798461E-01 Delta_et -0.2491648E+00 Pxc 0.7511041E+01 Qxc -0.5158940E+01 3,-1 53 3 -1 -3.173719 -1.808150 0.643996 Rho 0.2311096E+00 |GRAD(Rho)| 0.7384395E-15 GRAD(Rho)x -0.2750350E-15 GRAD(Rho)y -0.3778174E-15 GRAD(Rho)z 0.5717540E-15 Laplacian 0.8079050E+00 (-1/4)Del**2(Rho)) -0.2019762E+00 Diamond 0.2773328E+01 Metallicity 0.7423625E+01 Ellipticity 0.2314733E-02 Gb(Abramov) 0.3845502E+00 Vb(Abramov) -0.5671241E+00 Hb(Abramov) -0.1825739E+00 Ex_ueg -0.1047472E+00 Ec_ueg -0.1382671E-01 Delta_ex -0.9689589E-01 Delta_ec 0.1847506E-01 Delta_et -0.2573386E+00 Pxc 0.7575712E+01 Qxc -0.5244687E+01 3,-1 54 3 -1 1.891078 1.693262 -0.620532 Rho 0.1137995E+00 |GRAD(Rho)| 0.1869016E-15 GRAD(Rho)x -0.1411902E-15 GRAD(Rho)y 0.1224369E-15 GRAD(Rho)z -0.2593615E-17 Laplacian 0.4594903E+00 (-1/4)Del**2(Rho)) -0.1148726E+00 Diamond 0.6679398E+00 Metallicity 0.4007780E+01 Ellipticity 0.1112796E-01 Gb(Abramov) 0.1533124E+00 Vb(Abramov) -0.1917522E+00 Hb(Abramov) -0.3843981E-01 Ex_ueg -0.4072915E-01 Ec_ueg -0.6168302E-02 Delta_ex -0.4616095E-01 Delta_ec 0.1244920E-01 Delta_et -0.1585000E+00 Pxc 0.6602976E+01 Qxc -0.3707946E+01 3,-1 55 3 -1 -3.384299 -1.980103 -0.802908 Rho 0.2297967E+00 |GRAD(Rho)| 0.2283561E-10 GRAD(Rho)x -0.1270415E-10 GRAD(Rho)y -0.1126912E-10 GRAD(Rho)z -0.1526684E-10 Laplacian 0.8191105E+00 (-1/4)Del**2(Rho)) -0.2047776E+00 Diamond 0.2763722E+01 Metallicity 0.7252879E+01 Ellipticity 0.1277912E-01 Gb(Abramov) 0.3840563E+00 Vb(Abramov) -0.5633350E+00 Hb(Abramov) -0.1792787E+00 Ex_ueg -0.1039546E+00 Ec_ueg -0.1373664E-01 Delta_ex -0.9793217E-01 Delta_ec 0.1847130E-01 Delta_et -0.2560203E+00 Pxc 0.7567683E+01 Qxc -0.5301856E+01 3,-1 56 3 -1 -3.043101 1.139155 -0.335776 Rho 0.1374612E+00 |GRAD(Rho)| 0.1842793E-11 GRAD(Rho)x -0.5289213E-12 GRAD(Rho)y -0.1714613E-11 GRAD(Rho)z -0.4197988E-12 Laplacian 0.5614570E+00 (-1/4)Del**2(Rho)) -0.1403643E+00 Diamond 0.1019308E+01 Metallicity 0.4493623E+01 Ellipticity 0.1741303E-01 Gb(Abramov) 0.1987002E+00 Vb(Abramov) -0.2570361E+00 Hb(Abramov) -0.5833592E-01 Ex_ueg -0.5239522E-01 Ec_ueg -0.7645745E-02 Delta_ex -0.5896411E-01 Delta_ec 0.1444955E-01 Delta_et -0.1896972E+00 Pxc 0.6852861E+01 Qxc -0.4080687E+01 3,-1 57 3 -1 -3.283274 2.631601 -0.631382 Rho 0.2287418E+00 |GRAD(Rho)| 0.3643104E-15 GRAD(Rho)x 0.2455176E-15 GRAD(Rho)y -0.1970537E-15 GRAD(Rho)z 0.1833386E-15 Laplacian 0.8073818E+00 (-1/4)Del**2(Rho)) -0.2018454E+00 Diamond 0.2713212E+01 Metallicity 0.7302026E+01 Ellipticity 0.1155243E-01 Gb(Abramov) 0.3802104E+00 Vb(Abramov) -0.5585754E+00 Hb(Abramov) -0.1783650E+00 Ex_ueg -0.1033187E+00 Ec_ueg -0.1366434E-01 Delta_ex -0.9643799E-01 Delta_ec 0.1827261E-01 Delta_et -0.2533801E+00 Pxc 0.7561196E+01 Qxc -0.5277734E+01 3,-1 58 3 -1 0.549642 -0.297246 0.965126 Rho 0.1717237E+00 |GRAD(Rho)| 0.3394210E-15 GRAD(Rho)x 0.1708814E-15 GRAD(Rho)y -0.1666732E-15 GRAD(Rho)z -0.2413011E-15 Laplacian 0.7562313E+00 (-1/4)Del**2(Rho)) -0.1890578E+00 Diamond 0.2095500E+01 Metallicity 0.4834398E+01 Ellipticity 0.2807283E-01 Gb(Abramov) 0.2783687E+00 Vb(Abramov) -0.3676795E+00 Hb(Abramov) -0.8931086E-01 Ex_ueg -0.7049509E-01 Ec_ueg -0.9848359E-02 Delta_ex -0.8641705E-01 Delta_ec 0.2288714E-01 Delta_et -0.3221067E+00 Pxc 0.7158055E+01 Qxc -0.3775791E+01 3,-1 59 3 -1 0.454436 -0.084986 2.443720 Rho 0.1526884E+00 |GRAD(Rho)| 0.3050430E-15 GRAD(Rho)x -0.1549950E-15 GRAD(Rho)y 0.8264749E-16 GRAD(Rho)z -0.2493936E-15 Laplacian 0.6118958E+00 (-1/4)Del**2(Rho)) -0.1529740E+00 Diamond 0.1487294E+01 Metallicity 0.4912232E+01 Ellipticity 0.1224172E+00 Gb(Abramov) 0.2272232E+00 Vb(Abramov) -0.3014725E+00 Hb(Abramov) -0.7424927E-01 Ex_ueg -0.6027348E-01 Ec_ueg -0.8615829E-02 Delta_ex -0.6814526E-01 Delta_ec 0.1928730E-01 Delta_et -0.2664468E+00 Pxc 0.6995668E+01 Qxc -0.3533167E+01 3,-1 60 3 -1 4.289541 -0.380113 -0.186656 Rho 0.2283137E+00 |GRAD(Rho)| 0.9160071E-15 GRAD(Rho)x -0.8951173E-15 GRAD(Rho)y -0.2028813E-16 GRAD(Rho)z 0.1934488E-15 Laplacian 0.8250287E+00 (-1/4)Del**2(Rho)) -0.2062572E+00 Diamond 0.2749118E+01 Metallicity 0.7123565E+01 Ellipticity 0.1228045E-01 Gb(Abramov) 0.3823858E+00 Vb(Abramov) -0.5585145E+00 Hb(Abramov) -0.1761287E+00 Ex_ueg -0.1030610E+00 Ec_ueg -0.1363501E-01 Delta_ex -0.9840037E-01 Delta_ec 0.1850782E-01 Delta_et -0.2559025E+00 Pxc 0.7558554E+01 Qxc -0.5316692E+01 3,-1 61 3 -1 1.440901 -0.424056 3.252547 Rho 0.3263975E+00 |GRAD(Rho)| 0.2961833E-13 GRAD(Rho)x -0.1531857E-13 GRAD(Rho)y 0.2039481E-14 GRAD(Rho)z -0.2526712E-13 Laplacian -0.1667269E+01 (-1/4)Del**2(Rho)) 0.4168172E+00 Diamond 0.5852551E+01 Metallicity -0.6395173E+01 Ellipticity 0.9891521E-03 Gb(Abramov) 0.1663916E+00 Vb(Abramov) -0.7496003E+00 Hb(Abramov) -0.5832087E+00 Ex_ueg -0.1659769E+00 Ec_ueg -0.2061661E-01 Delta_ex 0.1677302E+00 Delta_ec 0.5744860E-01 Delta_et -0.1377495E+01 Pxc 0.8050638E+01 Qxc 0.2919656E+01 3,-1 62 3 -1 -1.942541 -1.828941 -0.356685 Rho 0.1541104E+00 |GRAD(Rho)| 0.3930976E-13 GRAD(Rho)x -0.3640198E-13 GRAD(Rho)y 0.1483642E-13 GRAD(Rho)z -0.1844092E-15 Laplacian 0.6582854E+00 (-1/4)Del**2(Rho)) -0.1645713E+00 Diamond 0.1354234E+01 Metallicity 0.4637160E+01 Ellipticity 0.2232174E-02 Gb(Abramov) 0.2369048E+00 Vb(Abramov) -0.3092383E+00 Hb(Abramov) -0.7233350E-01 Ex_ueg -0.6102310E-01 Ec_ueg -0.8707155E-02 Delta_ex -0.7093709E-01 Delta_ec 0.1618158E-01 Delta_et -0.2152271E+00 Pxc 0.7008386E+01 Qxc -0.4383817E+01 3,-1 63 3 -1 1.258948 3.041784 -0.980273 Rho 0.2337601E+00 |GRAD(Rho)| 0.6426917E-14 GRAD(Rho)x 0.4216733E-14 GRAD(Rho)y 0.4676056E-14 GRAD(Rho)z -0.1287992E-14 Laplacian 0.8161377E+00 (-1/4)Del**2(Rho)) -0.2040344E+00 Diamond 0.2831342E+01 Metallicity 0.7489747E+01 Ellipticity 0.2593926E-01 Gb(Abramov) 0.3907173E+00 Vb(Abramov) -0.5774002E+00 Hb(Abramov) -0.1866829E+00 Ex_ueg -0.1063520E+00 Ec_ueg -0.1400884E-01 Delta_ex -0.9812373E-01 Delta_ec 0.1851391E-01 Delta_et -0.2576663E+00 Pxc 0.7591780E+01 Qxc -0.5300000E+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 27 28 29 30 31 49 36 35 37 47 38 54 34 63 41 42 51 45 40 28 62 43 53 55 57 27 56 52 33 32 48 60 58 59 50 61 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.735551 1.729708 1.977022 1.732005 2.095592 1.998044 2.000361 1.881705 1.727999 2.021968 1.738975 2.060877 2.681208 2.810457 1.649611 1.868965 1.922326 1.732610 1.733635 1.735606 1.855954 1.922083 1.750289 2.233714 2.514529 1.905117 1.735531 1.743419 1.803905 1.742476 0.988758 1.735595 1.729743 1.977230 1.732039 2.095888 1.999152 2.001263 1.882153 1.728067 2.022412 1.739031 2.061431 2.681771 2.811599 1.649666 1.869103 1.922804 1.732667 1.733680 1.735656 1.856263 1.922558 1.750341 2.286759 2.514745 1.905544 1.735566 1.743782 1.804491 1.742682 0.988898 21 21 23 21 25 23 23 23 23 27 21 25 30 31 21 23 23 21 21 21 23 23 21 29 29 23 21 21 21 21 19 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 O Mo O Mo O O O Mo O Mo O Mo O O V O O O O O O O O O O H -0.7328 2.2253 -0.9446 2.1759 -0.6931 -0.8407 -0.6929 2.2609 -0.7216 2.2636 -0.7728 2.2828 -0.9477 -0.6913 1.9797 -0.9449 -0.9820 -1.0668 -0.7216 -0.7129 -0.9404 -0.6893 -0.7609 -0.7226 -0.9161 0.3070 1.9791 1.9872 1.9422 1.9966 1.9806 1.9882 1.9817 1.9538 1.9787 1.9444 1.9784 1.9353 1.9336 1.9798 1.8978 1.9374 1.9422 1.9533 1.9803 1.9790 1.9449 1.9811 1.9025 1.9770 1.9638 0.5811 4.7207 6.1182 4.9753 6.1325 4.6784 4.8241 4.6770 6.1250 4.7100 6.1284 4.7629 6.1153 4.9893 4.6778 6.1063 4.9812 5.0125 5.0858 4.7080 4.7008 4.9666 4.6751 4.8282 4.7129 4.9237 0.1119 0.0330 3.6693 0.0271 3.6950 0.0341 0.0284 0.0343 3.6602 0.0329 3.6636 0.0315 3.6666 0.0248 0.0337 3.0162 0.0262 0.0272 0.0277 0.0334 0.0332 0.0289 0.0330 0.0302 0.0327 0.0286 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 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 21 22 23 24 25 26 O Mo O Mo O O O Mo O Mo O Mo O O V O O O O O O O O O O H -1.004744 3.129199 -1.211943 3.120949 -0.970371 -0.933972 -0.965717 3.112517 -0.999496 3.101654 -1.010019 3.097390 -1.233869 -0.970781 2.043220 -1.226029 -1.235245 -1.152366 -0.992323 -0.990026 -1.192155 -0.979665 -0.582538 -1.001403 -1.040404 0.088136 -0.766793 2.347331 -0.969850 2.355489 -0.724078 -0.756769 -0.705907 2.337685 -0.761211 2.329231 -0.798514 2.320264 -0.969863 -0.731515 1.577395 -0.969159 -0.979387 -0.925977 -0.750292 -0.755084 -0.964431 -0.761218 -0.730872 -0.758668 -0.868104 0.380300 -0.785482 2.492937 -1.046031 2.423373 -0.752971 -0.691165 -0.668090 2.447321 -0.754848 2.424548 -0.879324 2.381462 -1.085071 -0.714952 1.595490 -1.064986 -1.060612 -0.973295 -0.784551 -0.748946 -1.035936 -0.793497 -0.815024 -0.714547 -0.906497 0.510695 1.94871456 -0.15486796 2.72331123 3.35229721 -31.24207576 6.46384622 8.17779871 -3.37371082 -2.45408592 34.61578658 -149.3411 205.1980 -105.5223 -160.2249 -5.7558 -215.6460 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 Mar09-2024 23:03:02 Nodes: 1 Procs: 1 0 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Mar09-2024 23:03:03 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 23:03:04 Nodes: 1 Procs: 1 Mar09-2024 23:03:04 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 23:03:05 Nodes: 1 Procs: 1 Mar09-2024 23:03:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 23:03:06 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -7.82510673 -7.91998591 -7.92155248 -7.92226155 -7.92262740 -7.92270504 -7.92280611 -7.92289565 -7.92300297 -7.92310039 -7.92330846 -7.92341726 -7.92385258 -7.92402615 -7.92417071 -7.92421859 -7.92435378 -7.92439992 -7.92452604 -7.92461500 -7.92466291 -7.92466050 -7.92468520 -7.92472040 -7.92474323 -7.92478692 -7.92481391 -7.92483650 -7.92485172 -7.92485520 -7.92484646 GEOMETRY CONVERGED