ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 01:43:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.40 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 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 01:43:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 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 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 0 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 01:43:08 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 0 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 01:43:08 Nodes: 1 Procs: 1 Mar04-2024 01:43:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 01:43:09 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 911.6274000000004 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar04-2024 01:43:08 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar04-2024 01:43:07 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar04-2024 01:43:06 1 1 Hydrogen TZP 1 1 -8.89909717 0.00090154 0.00100000 T 0.00023299 0.00066667 T 0.00090154 0.00023299 0.00676578 0.01000000 T 0.00227990 0.00666667 T Cartesian 911.6274000000004 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6 6 CONVERGED -8.89925244 0.00095702 0.00100000 T 0.00029940 0.00066667 T 0.00095702 0.00029940 0.00923117 0.01000000 T 0.00361993 0.00666667 T NOSYM -4 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H H 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 18848.1733 26149.7832 40035.9830 1 NOSYM 298.15 46.350 38.220 130.278 214.849 0.889 0.889 73.678 75.456 2.981 2.981 109.673 115.634 6142.07 228.91 7255.61 2.357080 -8.567 17.155 28.022 29.792 35.722 38.559 43.248 55.971 60.948 70.448 81.320 89.372 93.095 98.491 111.520 135.149 144.793 152.629 160.871 170.389 174.415 176.808 188.867 191.572 200.080 202.166 206.625 215.703 218.921 227.119 232.760 248.252 251.729 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3,-3 28 3 -3 1.350476 -1.743127 -1.807210 Rho 0.4561069E+00 3,-3 29 3 -3 -4.163081 -2.633709 -0.925059 Rho 0.4675769E+00 3,-3 30 3 -1 -1.308534 -3.384911 -0.409028 Rho 0.1431818E+00 |GRAD(Rho)| 0.2764538E-15 GRAD(Rho)x 0.2645724E-15 GRAD(Rho)y -0.7966853E-16 GRAD(Rho)z -0.9003113E-17 Laplacian 0.5064180E+00 (-1/4)Del**2(Rho)) -0.1266045E+00 Diamond 0.9904808E+00 Metallicity 0.5332330E+01 Ellipticity 0.9352594E-01 Gb(Abramov) 0.1969192E+00 Vb(Abramov) -0.2672338E+00 Hb(Abramov) -0.7031465E-01 Ex_ueg -0.5532254E-01 Ec_ueg -0.8008489E-02 Delta_ex -0.5398000E-01 Delta_ec 0.1337573E-01 Delta_et -0.1776916E+00 Pxc 0.6907987E+01 Qxc -0.4035667E+01 3,-1 31 3 +1 -1.474368 -2.741101 0.270285 Rho 0.4650265E-01 |GRAD(Rho)| 0.3519214E-16 GRAD(Rho)x 0.2332706E-16 GRAD(Rho)y -0.7177240E-17 GRAD(Rho)z 0.2535393E-16 Laplacian 0.1851167E+00 (-1/4)Del**2(Rho)) -0.4627918E-01 Diamond 0.4663136E-01 Metallicity 0.2238534E+01 Ellipticity -0.3647189E+01 Gb(Abramov) 0.4811904E-01 Vb(Abramov) -0.4995890E-01 Hb(Abramov) -0.1839859E-02 Ex_ueg -0.1235062E-01 Ec_ueg -0.2222485E-02 Delta_ex -0.1313941E-01 Delta_ec 0.2263809E-02 Delta_et -0.2268946E-01 Pxc 0.5557120E+01 Qxc -0.5804116E+01 3,+1 32 3 -1 -1.717109 -2.029505 0.981427 Rho 0.1580118E+00 |GRAD(Rho)| 0.4884804E-16 GRAD(Rho)x 0.2547875E-16 GRAD(Rho)y -0.3643936E-16 GRAD(Rho)z 0.2022715E-16 Laplacian 0.5489603E+00 (-1/4)Del**2(Rho)) -0.1372401E+00 Diamond 0.1212489E+01 Metallicity 0.5797240E+01 Ellipticity 0.9040884E-01 Gb(Abramov) 0.2240957E+00 Vb(Abramov) -0.3109512E+00 Hb(Abramov) -0.8685558E-01 Ex_ueg -0.6309152E-01 Ec_ueg -0.8958339E-02 Delta_ex -0.5997751E-01 Delta_ec 0.1421737E-01 Delta_et -0.1917578E+00 Pxc 0.7042769E+01 Qxc -0.4218608E+01 3,-1 33 3 -1 -0.578198 -2.767609 0.376186 Rho 0.1056930E+00 |GRAD(Rho)| 0.1693970E-16 GRAD(Rho)x -0.9012431E-17 GRAD(Rho)y 0.5814034E-17 GRAD(Rho)z -0.1311207E-16 Laplacian 0.3795926E+00 (-1/4)Del**2(Rho)) -0.9489814E-01 Diamond 0.5019972E+00 Metallicity 0.4289161E+01 Ellipticity 0.8357848E-01 Gb(Abramov) 0.1311043E+00 Vb(Abramov) -0.1673105E+00 Hb(Abramov) -0.3620618E-01 Ex_ueg -0.3690738E-01 Ec_ueg -0.5671184E-02 Delta_ex -0.3743115E-01 Delta_ec 0.1037865E-01 Delta_et -0.1302211E+00 Pxc 0.6507879E+01 Qxc -0.3606552E+01 3,-1 34 3 -1 1.496424 -1.583693 -1.739812 Rho 0.3258451E+00 |GRAD(Rho)| 0.7190911E-15 GRAD(Rho)x -0.4357675E-15 GRAD(Rho)y -0.5361579E-15 GRAD(Rho)z 0.1993323E-15 Laplacian -0.1617446E+01 (-1/4)Del**2(Rho)) 0.4043615E+00 Diamond 0.5769423E+01 Metallicity -0.6573581E+01 Ellipticity 0.7301277E-02 Gb(Abramov) 0.1734429E+00 Vb(Abramov) -0.7512472E+00 Hb(Abramov) -0.5778044E+00 Ex_ueg -0.1656024E+00 Ec_ueg -0.2057579E-01 Delta_ex 0.1622445E+00 Delta_ec 0.5638455E-01 Delta_et -0.1348604E+01 Pxc 0.8048409E+01 Qxc 0.2877463E+01 3,-1 35 3 +1 1.113501 -2.352376 -1.050166 Rho 0.1359628E-01 |GRAD(Rho)| 0.1262042E-16 GRAD(Rho)x 0.2798637E-17 GRAD(Rho)y -0.9585150E-17 GRAD(Rho)z -0.7717997E-17 Laplacian 0.5668308E-01 (-1/4)Del**2(Rho)) -0.1417077E-01 Diamond 0.2583596E-02 Metallicity 0.9415854E+00 Ellipticity -0.1452372E+01 Gb(Abramov) 0.1167101E-01 Vb(Abramov) -0.9171253E-02 Hb(Abramov) 0.2499758E-02 Ex_ueg -0.2396689E-02 Ec_ueg -0.5337512E-03 Delta_ex -0.2852483E-02 Delta_ec 0.6866243E-03 Delta_et -0.5342269E-02 Pxc 0.4490274E+01 Qxc -0.4154358E+01 3,+1 36 3 -1 -3.557870 -2.006980 0.342354 Rho 0.1297224E+00 |GRAD(Rho)| 0.4181102E-15 GRAD(Rho)x 0.2230746E-15 GRAD(Rho)y 0.1659676E-16 GRAD(Rho)z 0.3532398E-15 Laplacian 0.4711151E+00 (-1/4)Del**2(Rho)) -0.1177788E+00 Diamond 0.8159812E+00 Metallicity 0.4862328E+01 Ellipticity 0.1321533E+00 Gb(Abramov) 0.1739657E+00 Vb(Abramov) -0.2301526E+00 Hb(Abramov) -0.5618692E-01 Ex_ueg -0.4849961E-01 Ec_ueg -0.7158385E-02 Delta_ex -0.4900657E-01 Delta_ec 0.1268823E-01 Delta_et -0.1658047E+00 Pxc 0.6775217E+01 Qxc -0.3862365E+01 3,-1 37 3 -1 -2.731846 -0.924265 0.945215 Rho 0.1748699E+00 |GRAD(Rho)| 0.6781547E-13 GRAD(Rho)x 0.9748206E-15 GRAD(Rho)y -0.6763259E-13 GRAD(Rho)z 0.4880646E-14 Laplacian 0.6862797E+00 (-1/4)Del**2(Rho)) -0.1715699E+00 Diamond 0.1650550E+01 Metallicity 0.5490820E+01 Ellipticity 0.5854884E-01 Gb(Abramov) 0.2713899E+00 Vb(Abramov) -0.3712098E+00 Hb(Abramov) -0.9981994E-01 Ex_ueg -0.7222239E-01 Ec_ueg -0.1005413E-01 Delta_ex -0.7638647E-01 Delta_ec 0.1643383E-01 Delta_et -0.2221172E+00 Pxc 0.7183358E+01 Qxc -0.4648124E+01 3,-1 38 3 -1 -2.631751 0.641735 0.288340 Rho 0.8592459E-01 |GRAD(Rho)| 0.2723726E-15 GRAD(Rho)x 0.2009768E-15 GRAD(Rho)y -0.1172903E-15 GRAD(Rho)z 0.1415561E-15 Laplacian 0.3451220E+00 (-1/4)Del**2(Rho)) -0.8628049E-01 Diamond 0.3605401E+00 Metallicity 0.3340691E+01 Ellipticity 0.2984157E-01 Gb(Abramov) 0.1055597E+00 Vb(Abramov) -0.1248390E+00 Hb(Abramov) -0.1927925E-01 Ex_ueg -0.2800324E-01 Ec_ueg -0.4480621E-02 Delta_ex -0.3254409E-01 Delta_ec 0.1006260E-01 Delta_et -0.1212354E+00 Pxc 0.6249858E+01 Qxc -0.3234162E+01 3,-1 39 3 -1 -2.639510 0.818156 -1.166469 Rho 0.2205029E+00 |GRAD(Rho)| 0.1736232E-14 GRAD(Rho)x -0.1311397E-14 GRAD(Rho)y -0.8844379E-15 GRAD(Rho)z 0.7158987E-15 Laplacian 0.7930192E+00 (-1/4)Del**2(Rho)) -0.1982548E+00 Diamond 0.2541752E+01 Metallicity 0.6993374E+01 Ellipticity 0.3144685E-01 Gb(Abramov) 0.3632482E+00 Vb(Abramov) -0.5282416E+00 Hb(Abramov) -0.1649934E+00 Ex_ueg -0.9838696E-01 Ec_ueg -0.1310176E-01 Delta_ex -0.9377899E-01 Delta_ec 0.1805013E-01 Delta_et -0.2494465E+00 Pxc 0.7509447E+01 Qxc -0.5195474E+01 3,-1 40 3 -1 0.875103 2.863373 0.121406 Rho 0.1040430E+00 |GRAD(Rho)| 0.5591497E-13 GRAD(Rho)x 0.1502033E-14 GRAD(Rho)y -0.4226283E-14 GRAD(Rho)z 0.5573478E-13 Laplacian 0.4220560E+00 (-1/4)Del**2(Rho)) -0.1055140E+00 Diamond 0.5550229E+00 Metallicity 0.3757777E+01 Ellipticity 0.2452423E-01 Gb(Abramov) 0.1364257E+00 Vb(Abramov) -0.1673374E+00 Hb(Abramov) -0.3091169E-01 Ex_ueg -0.3614116E-01 Ec_ueg -0.5570606E-02 Delta_ex -0.4158431E-01 Delta_ec 0.1179354E-01 Delta_et -0.1478094E+00 Pxc 0.6487834E+01 Qxc -0.3526023E+01 3,-1 41 3 -1 2.269171 -1.214648 -0.639347 Rho 0.1249718E+00 |GRAD(Rho)| 0.7030384E-14 GRAD(Rho)x 0.2687547E-14 GRAD(Rho)y -0.8322404E-15 GRAD(Rho)z 0.6442885E-14 Laplacian 0.4385472E+00 (-1/4)Del**2(Rho)) -0.1096368E+00 Diamond 0.7227603E+00 Metallicity 0.4908517E+01 Ellipticity 0.1453311E+00 Gb(Abramov) 0.1627835E+00 Vb(Abramov) -0.2159303E+00 Hb(Abramov) -0.5314674E-01 Ex_ueg -0.4614604E-01 Ec_ueg -0.6861173E-02 Delta_ex -0.4516906E-01 Delta_ec 0.1183548E-01 Delta_et -0.1535451E+00 Pxc 0.6725679E+01 Qxc -0.3816410E+01 3,-1 42 3 -1 3.086443 -0.408588 0.053030 Rho 0.8119921E-01 |GRAD(Rho)| 0.1677519E-15 GRAD(Rho)x 0.7051210E-16 GRAD(Rho)y 0.1452526E-15 GRAD(Rho)z -0.4550176E-16 Laplacian 0.3199506E+00 (-1/4)Del**2(Rho)) -0.7998766E-01 Diamond 0.3107179E+00 Metallicity 0.3279316E+01 Ellipticity 0.3384242E-01 Gb(Abramov) 0.9704256E-01 Vb(Abramov) -0.1140975E+00 Hb(Abramov) -0.1705491E-01 Ex_ueg -0.2596893E-01 Ec_ueg -0.4201029E-02 Delta_ex -0.2975474E-01 Delta_ec 0.9382457E-02 Delta_et -0.1115920E+00 Pxc 0.6181566E+01 Qxc -0.3171316E+01 3,-1 43 3 -1 -0.390714 2.324877 -0.013007 Rho 0.1235083E+00 |GRAD(Rho)| 0.1197445E-15 GRAD(Rho)x 0.3042542E-16 GRAD(Rho)y 0.4452005E-16 GRAD(Rho)z -0.1069159E-15 Laplacian 0.4334510E+00 (-1/4)Del**2(Rho)) -0.1083628E+00 Diamond 0.6915779E+00 Metallicity 0.4869677E+01 Ellipticity 0.8338558E-01 Gb(Abramov) 0.1601904E+00 Vb(Abramov) -0.2120181E+00 Hb(Abramov) -0.5182768E-01 Ex_ueg -0.4542693E-01 Ec_ueg -0.6769919E-02 Delta_ex -0.4435440E-01 Delta_ec 0.1143665E-01 Delta_et -0.1475728E+00 Pxc 0.6710114E+01 Qxc -0.3878269E+01 3,-1 44 3 +1 -1.192512 2.285757 -0.492413 Rho 0.4517632E-01 |GRAD(Rho)| 0.3355632E-09 GRAD(Rho)x 0.2820634E-09 GRAD(Rho)y 0.1817348E-09 GRAD(Rho)z -0.3919317E-11 Laplacian 0.1640166E+00 (-1/4)Del**2(Rho)) -0.4100415E-01 Diamond 0.3453284E-01 Metallicity 0.2407558E+01 Ellipticity -0.2682595E+01 Gb(Abramov) 0.4378941E-01 Vb(Abramov) -0.4657467E-01 Hb(Abramov) -0.2785264E-02 Ex_ueg -0.1188319E-01 Ec_ueg -0.2150027E-02 Delta_ex -0.1129127E-01 Delta_ec 0.1551789E-02 Delta_et -0.1525695E-01 Pxc 0.5526995E+01 Qxc -0.7276290E+01 3,+1 45 3 -1 -0.849454 2.979208 -1.012659 Rho 0.1242685E+00 |GRAD(Rho)| 0.7240697E-16 GRAD(Rho)x -0.1883801E-17 GRAD(Rho)y -0.7218923E-16 GRAD(Rho)z -0.5285486E-17 Laplacian 0.4621881E+00 (-1/4)Del**2(Rho)) -0.1155470E+00 Diamond 0.7484506E+00 Metallicity 0.4613844E+01 Ellipticity 0.7647906E-01 Gb(Abramov) 0.1658840E+00 Vb(Abramov) -0.2162210E+00 Hb(Abramov) -0.5033700E-01 Ex_ueg -0.4580012E-01 Ec_ueg -0.6817302E-02 Delta_ex -0.4743593E-01 Delta_ec 0.1230435E-01 Delta_et -0.1591557E+00 Pxc 0.6718217E+01 Qxc -0.3855216E+01 3,-1 46 3 -1 3.450520 1.231574 0.175539 Rho 0.1750608E+00 |GRAD(Rho)| 0.3716084E-15 GRAD(Rho)x -0.3189587E-16 GRAD(Rho)y -0.3652135E-15 GRAD(Rho)z -0.6078308E-16 Laplacian 0.6649615E+00 (-1/4)Del**2(Rho)) -0.1662404E+00 Diamond 0.1606666E+01 Metallicity 0.5677166E+01 Ellipticity 0.5391767E-01 Gb(Abramov) 0.2681226E+00 Vb(Abramov) -0.3700048E+00 Hb(Abramov) -0.1018822E+00 Ex_ueg -0.7232753E-01 Ec_ueg -0.1006663E-01 Delta_ex -0.7407685E-01 Delta_ec 0.1599533E-01 Delta_et -0.2164395E+00 Pxc 0.7184881E+01 Qxc -0.4631154E+01 3,-1 47 3 -1 -2.449951 -2.638365 0.192194 Rho 0.1089071E+00 |GRAD(Rho)| 0.2285875E-15 GRAD(Rho)x -0.5756775E-16 GRAD(Rho)y 0.1344140E-15 GRAD(Rho)z 0.1757017E-15 Laplacian 0.3753580E+00 (-1/4)Del**2(Rho)) -0.9383950E-01 Diamond 0.5151538E+00 Metallicity 0.4559612E+01 Ellipticity 0.7900627E-01 Gb(Abramov) 0.1338716E+00 Vb(Abramov) -0.1739037E+00 Hb(Abramov) -0.4003211E-01 Ex_ueg -0.3841139E-01 Ec_ueg -0.5867701E-02 Delta_ex -0.3728343E-01 Delta_ec 0.1020759E-01 Delta_et -0.1288192E+00 Pxc 0.6546242E+01 Qxc -0.3652519E+01 3,-1 48 3 -1 -0.207160 -4.399209 -0.221014 Rho 0.2212484E+00 |GRAD(Rho)| 0.1419516E-12 GRAD(Rho)x -0.1360715E-13 GRAD(Rho)y 0.1388686E-12 GRAD(Rho)z -0.2608852E-13 Laplacian 0.7873956E+00 (-1/4)Del**2(Rho)) -0.1968489E+00 Diamond 0.2546117E+01 Metallicity 0.7083051E+01 Ellipticity 0.2611200E-01 Gb(Abramov) 0.3636144E+00 Vb(Abramov) -0.5303799E+00 Hb(Abramov) -0.1667655E+00 Ex_ueg -0.9883070E-01 Ec_ueg -0.1315251E-01 Delta_ex -0.9326716E-01 Delta_ec 0.1803334E-01 Delta_et -0.2497710E+00 Pxc 0.7514210E+01 Qxc -0.5171930E+01 3,-1 49 3 -1 2.423443 2.399807 0.659732 Rho 0.1587909E+00 |GRAD(Rho)| 0.7348692E-15 GRAD(Rho)x 0.6538552E-15 GRAD(Rho)y -0.3242578E-15 GRAD(Rho)z -0.8580783E-16 Laplacian 0.6325127E+00 (-1/4)Del**2(Rho)) -0.1581282E+00 Diamond 0.1352096E+01 Metallicity 0.5072862E+01 Ellipticity 0.3832939E-01 Gb(Abramov) 0.2391125E+00 Vb(Abramov) -0.3200969E+00 Hb(Abramov) -0.8098434E-01 Ex_ueg -0.6350663E-01 Ec_ueg -0.9008610E-02 Delta_ex -0.6869850E-01 Delta_ec 0.1548408E-01 Delta_et -0.2068608E+00 Pxc 0.7049548E+01 Qxc -0.4436719E+01 3,-1 50 3 -1 3.744424 2.089768 1.455102 Rho 0.2170022E+00 |GRAD(Rho)| 0.6383878E-14 GRAD(Rho)x -0.5863094E-14 GRAD(Rho)y 0.1638124E-14 GRAD(Rho)z -0.1922128E-14 Laplacian 0.7731784E+00 (-1/4)Del**2(Rho)) -0.1932946E+00 Diamond 0.2434912E+01 Metallicity 0.6984043E+01 Ellipticity 0.4174593E-02 Gb(Abramov) 0.3538594E+00 Vb(Abramov) -0.5144242E+00 Hb(Abramov) -0.1605648E+00 Ex_ueg -0.9630981E-01 Ec_ueg -0.1286385E-01 Delta_ex -0.9108007E-01 Delta_ec 0.1772201E-01 Delta_et -0.2448446E+00 Pxc 0.7486860E+01 Qxc -0.5139375E+01 3,-1 51 3 -1 3.852008 2.723896 0.083297 Rho 0.2176681E+00 |GRAD(Rho)| 0.9245523E-15 GRAD(Rho)x -0.8587694E-15 GRAD(Rho)y -0.4754227E-16 GRAD(Rho)z 0.3391926E-15 Laplacian 0.7759124E+00 (-1/4)Del**2(Rho)) -0.1939781E+00 Diamond 0.2453041E+01 Metallicity 0.6995066E+01 Ellipticity 0.5014410E-02 Gb(Abramov) 0.3554670E+00 Vb(Abramov) -0.5169559E+00 Hb(Abramov) -0.1614889E+00 Ex_ueg -0.9670407E-01 Ec_ueg -0.1290905E-01 Delta_ex -0.9147738E-01 Delta_ec 0.1777468E-01 Delta_et -0.2456401E+00 Pxc 0.7491184E+01 Qxc -0.5146499E+01 3,-1 52 3 -1 -0.082222 -3.270723 -1.271384 Rho 0.2123284E+00 |GRAD(Rho)| 0.6387360E-15 GRAD(Rho)x 0.8131516E-17 GRAD(Rho)y -0.1588356E-16 GRAD(Rho)z -0.6384867E-15 Laplacian 0.7631500E+00 (-1/4)Del**2(Rho)) -0.1907875E+00 Diamond 0.2348603E+01 Metallicity 0.6823652E+01 Ellipticity 0.2308390E-01 Gb(Abramov) 0.3441696E+00 Vb(Abramov) -0.4975516E+00 Hb(Abramov) -0.1533821E+00 Ex_ueg -0.9355405E-01 Ec_ueg -0.1254727E-01 Delta_ex -0.8944243E-01 Delta_ec 0.1768211E-01 Delta_et -0.2442544E+00 Pxc 0.7456128E+01 Qxc -0.5058357E+01 3,-1 53 3 -1 0.602090 3.020785 -1.315407 Rho 0.2209607E+00 |GRAD(Rho)| 0.2445811E-15 GRAD(Rho)x 0.1511378E-15 GRAD(Rho)y 0.1306938E-15 GRAD(Rho)z -0.1410547E-15 Laplacian 0.8019993E+00 (-1/4)Del**2(Rho)) -0.2004998E+00 Diamond 0.2578929E+01 Metallicity 0.6939013E+01 Ellipticity 0.3184111E-01 Gb(Abramov) 0.3655450E+00 Vb(Abramov) -0.5305903E+00 Hb(Abramov) -0.1650452E+00 Ex_ueg -0.9865942E-01 Ec_ueg -0.1313292E-01 Delta_ex -0.9490352E-01 Delta_ec 0.1826470E-01 Delta_et -0.2525246E+00 Pxc 0.7512374E+01 Qxc -0.5196009E+01 3,-1 54 3 -1 3.444276 -1.780392 0.471161 Rho 0.2189866E+00 |GRAD(Rho)| 0.2583323E-15 GRAD(Rho)x -0.2579317E-15 GRAD(Rho)y 0.8077306E-17 GRAD(Rho)z -0.1189912E-16 Laplacian 0.7822040E+00 (-1/4)Del**2(Rho)) -0.1955510E+00 Diamond 0.2496005E+01 Metallicity 0.7008993E+01 Ellipticity 0.2767514E-01 Gb(Abramov) 0.3588032E+00 Vb(Abramov) -0.5220555E+00 Hb(Abramov) -0.1632522E+00 Ex_ueg -0.9748587E-01 Ec_ueg -0.1299862E-01 Delta_ex -0.9239328E-01 Delta_ec 0.1794242E-01 Delta_et -0.2482613E+00 Pxc 0.7499708E+01 Qxc -0.5149433E+01 3,-1 55 3 -1 0.636977 -3.168335 -0.019383 Rho 0.1181670E+00 |GRAD(Rho)| 0.1673838E-15 GRAD(Rho)x -0.1606246E-15 GRAD(Rho)y -0.4683415E-16 GRAD(Rho)z 0.4861969E-17 Laplacian 0.4772368E+00 (-1/4)Del**2(Rho)) -0.1193092E+00 Diamond 0.7257725E+00 Metallicity 0.4108716E+01 Ellipticity 0.4372202E-02 Gb(Abramov) 0.1612407E+00 Vb(Abramov) -0.2031723E+00 Hb(Abramov) -0.4193153E-01 Ex_ueg -0.4282656E-01 Ec_ueg -0.6438118E-02 Delta_ex -0.4837277E-01 Delta_ec 0.1281504E-01 Delta_et -0.1642568E+00 Pxc 0.6652031E+01 Qxc -0.3774687E+01 3,-1 56 3 -1 0.908190 -2.210815 -1.855054 Rho 0.3155869E-01 |GRAD(Rho)| 0.5118961E-14 GRAD(Rho)x 0.2840567E-14 GRAD(Rho)y 0.7555757E-16 GRAD(Rho)z -0.4257844E-14 Laplacian 0.9930834E-01 (-1/4)Del**2(Rho)) -0.2482708E-01 Diamond 0.3897874E-01 Metallicity 0.2186884E+01 Ellipticity 0.4276300E-01 Gb(Abramov) 0.2560038E-01 Vb(Abramov) -0.2637368E-01 Hb(Abramov) -0.7732967E-03 Ex_ueg -0.7365637E-02 Ec_ueg -0.1424283E-02 Delta_ex -0.8253624E-02 Delta_ec 0.4680453E-02 Delta_et -0.4355351E-01 Pxc 0.5171470E+01 Qxc -0.1763424E+01 3,-1 57 3 -1 -2.063347 2.200448 -0.979436 Rho 0.1382795E+00 |GRAD(Rho)| 0.5719359E-14 GRAD(Rho)x 0.6069499E-15 GRAD(Rho)y -0.5682046E-14 GRAD(Rho)z 0.2388091E-15 Laplacian 0.5134614E+00 (-1/4)Del**2(Rho)) -0.1283654E+00 Diamond 0.9486592E+00 Metallicity 0.4962513E+01 Ellipticity 0.8229915E-01 Gb(Abramov) 0.1917460E+00 Vb(Abramov) -0.2551267E+00 Hb(Abramov) -0.6338066E-01 Ex_ueg -0.5281153E-01 Ec_ueg -0.7697507E-02 Delta_ex -0.5411056E-01 Delta_ec 0.1338983E-01 Delta_et -0.1763440E+00 Pxc 0.6860861E+01 Qxc -0.4041168E+01 3,-1 58 3 -1 -0.006837 3.997440 -0.290833 Rho 0.2208993E+00 |GRAD(Rho)| 0.1989079E-15 GRAD(Rho)x 0.1526015E-16 GRAD(Rho)y -0.3979022E-16 GRAD(Rho)z -0.1942890E-15 Laplacian 0.7916094E+00 (-1/4)Del**2(Rho)) -0.1979024E+00 Diamond 0.2549138E+01 Metallicity 0.7026832E+01 Ellipticity 0.2946139E-01 Gb(Abramov) 0.3637060E+00 Vb(Abramov) -0.5295097E+00 Hb(Abramov) -0.1658037E+00 Ex_ueg -0.9862287E-01 Ec_ueg -0.1312874E-01 Delta_ex -0.9369389E-01 Delta_ec 0.1807695E-01 Delta_et -0.2501120E+00 Pxc 0.7511982E+01 Qxc -0.5183060E+01 3,-1 59 3 -1 -1.608588 1.539751 0.025831 Rho 0.1332835E+00 |GRAD(Rho)| 0.2963125E-15 GRAD(Rho)x 0.2215703E-15 GRAD(Rho)y 0.2450636E-16 GRAD(Rho)z 0.1952106E-15 Laplacian 0.4663600E+00 (-1/4)Del**2(Rho)) -0.1165900E+00 Diamond 0.8202181E+00 Metallicity 0.5138693E+01 Ellipticity 0.8256975E-01 Gb(Abramov) 0.1775800E+00 Vb(Abramov) -0.2385701E+00 Hb(Abramov) -0.6099004E-01 Ex_ueg -0.5028291E-01 Ec_ueg -0.7382168E-02 Delta_ex -0.4866240E-01 Delta_ec 0.1218326E-01 Delta_et -0.1593618E+00 Pxc 0.6811401E+01 Qxc -0.3994200E+01 3,-1 60 3 -1 -4.205154 -2.506613 -0.747186 Rho 0.3363384E+00 |GRAD(Rho)| 0.3844344E-15 GRAD(Rho)x -0.2440090E-17 GRAD(Rho)y 0.2113411E-15 GRAD(Rho)z 0.3211212E-15 Laplacian -0.1716878E+01 (-1/4)Del**2(Rho)) 0.4292195E+00 Diamond 0.6354211E+01 Metallicity -0.6528815E+01 Ellipticity 0.8416741E-02 Gb(Abramov) 0.1809028E+00 Vb(Abramov) -0.7910251E+00 Hb(Abramov) -0.6101223E+00 Ex_ueg -0.1727509E+00 Ec_ueg -0.2135400E-01 Delta_ex 0.1743941E+00 Delta_ec 0.5981279E-01 Delta_et -0.1449432E+01 Pxc 0.8089861E+01 Qxc 0.2915666E+01 3,-1 61 3 -1 -3.313351 1.842847 -0.214039 Rho 0.2186741E+00 |GRAD(Rho)| 0.9573028E-15 GRAD(Rho)x 0.7743372E-15 GRAD(Rho)y -0.5446490E-15 GRAD(Rho)z -0.1420847E-15 Laplacian 0.7891369E+00 (-1/4)Del**2(Rho)) -0.1972842E+00 Diamond 0.2505410E+01 Metallicity 0.6930901E+01 Ellipticity 0.3162775E-01 Gb(Abramov) 0.3594157E+00 Vb(Abramov) -0.5215472E+00 Hb(Abramov) -0.1621315E+00 Ex_ueg -0.9730044E-01 Ec_ueg -0.1297739E-01 Delta_ex -0.9312727E-01 Delta_ec 0.1801842E-01 Delta_et -0.2489408E+00 Pxc 0.7497692E+01 Qxc -0.5168448E+01 3,-1 62 3 -1 2.001960 -2.181235 0.305311 Rho 0.1436551E+00 |GRAD(Rho)| 0.3065711E-15 GRAD(Rho)x -0.1489423E-15 GRAD(Rho)y -0.2678657E-15 GRAD(Rho)z -0.7070184E-17 Laplacian 0.5838645E+00 (-1/4)Del**2(Rho)) -0.1459661E+00 Diamond 0.1119672E+01 Metallicity 0.4650533E+01 Ellipticity 0.3390408E-01 Gb(Abramov) 0.2104475E+00 Vb(Abramov) -0.2749288E+00 Hb(Abramov) -0.6448134E-01 Ex_ueg -0.5556650E-01 Ec_ueg -0.8038593E-02 Delta_ex -0.6200206E-01 Delta_ec 0.1490371E-01 Delta_et -0.1970274E+00 Pxc 0.6912466E+01 Qxc -0.4160176E+01 3,-1 63 3 -1 -3.005527 -2.222822 1.740998 Rho 0.2281561E+00 |GRAD(Rho)| 0.6938032E-15 GRAD(Rho)x 0.1807636E-15 GRAD(Rho)y 0.1569383E-16 GRAD(Rho)z 0.6696575E-15 Laplacian 0.7871449E+00 (-1/4)Del**2(Rho)) -0.1967862E+00 Diamond 0.2657540E+01 Metallicity 0.7457820E+01 Ellipticity 0.9559851E-02 Gb(Abramov) 0.3757902E+00 Vb(Abramov) -0.5547942E+00 Hb(Abramov) -0.1790040E+00 Ex_ueg -0.1029661E+00 Ec_ueg -0.1362422E-01 Delta_ex -0.9407494E-01 Delta_ec 0.1803601E-01 Delta_et -0.2509196E+00 Pxc 0.7557581E+01 Qxc -0.5215950E+01 3,-1 64 3 -1 2.315396 -0.953745 1.117436 Rho 0.2199842E+00 |GRAD(Rho)| 0.6172323E-15 GRAD(Rho)x -0.1813328E-16 GRAD(Rho)y -0.3849460E-15 GRAD(Rho)z -0.4821447E-15 Laplacian 0.7916690E+00 (-1/4)Del**2(Rho)) -0.1979173E+00 Diamond 0.2535137E+01 Metallicity 0.6977857E+01 Ellipticity 0.2943662E-01 Gb(Abramov) 0.3621179E+00 Vb(Abramov) -0.5263185E+00 Hb(Abramov) -0.1642006E+00 Ex_ueg -0.9807849E-01 Ec_ueg -0.1306646E-01 Delta_ex -0.9359161E-01 Delta_ec 0.1808367E-01 Delta_et -0.2500806E+00 Pxc 0.7506123E+01 Qxc -0.5175477E+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 32 54 58 40 53 45 43 37 38 48 30 55 52 33 47 63 36 32 49 46 50 51 41 34 62 42 64 61 57 39 59 56 60 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 29 1.753331 1.750222 2.037856 1.750015 1.983607 1.994613 1.834173 2.118056 1.749433 1.932568 1.988368 1.766141 2.054993 2.047213 1.737411 1.968701 1.892086 1.868368 1.836178 1.756460 1.754930 1.988948 0.991929 1.908209 2.142287 1.752278 1.754211 1.940024 1.751175 1.963679 1.856258 0.979697 1.753386 1.750245 2.038248 1.750067 1.983956 1.994793 1.834716 2.118485 1.749460 1.933076 1.989158 1.766184 2.055099 2.047379 1.737427 1.970077 1.892806 1.868757 1.836621 1.756502 1.754970 1.989707 0.992072 1.908958 2.142639 1.752366 1.754255 1.940283 1.751230 1.963754 1.860651 0.979766 21 20 24 21 23 24 22 25 22 23 24 21 25 25 21 23 23 23 22 21 21 23 19 23 25 21 21 23 22 23 26 16 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 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H H -0.7820 2.1479 -0.9155 2.1408 -0.7678 2.2297 -0.7743 2.1664 -0.8211 2.2104 -0.7762 2.1537 -0.9739 -0.7598 -0.9473 -0.9430 -0.9504 -0.7517 -0.8134 -0.8100 -0.9281 -0.8017 -0.7654 -0.7648 -0.8978 -0.7718 -0.9263 0.2902 0.3030 1.9689 1.9731 1.9505 1.9804 1.9696 1.9707 1.9693 1.9512 1.8785 1.9854 1.9685 1.9640 1.9405 1.9722 1.9452 1.9367 1.9475 1.9735 1.9681 1.9686 1.9449 1.9700 1.8841 1.9734 1.9543 1.9748 1.9498 0.5619 0.5870 4.7830 6.1774 4.9368 6.1676 4.7677 6.1355 4.7744 6.1787 4.9118 6.1495 4.7778 6.1707 5.0068 4.7566 4.9722 4.9797 4.9742 4.7459 4.8158 4.8117 4.9520 4.8003 4.8510 4.7603 4.9113 4.7657 4.9461 0.1480 0.1100 0.0301 3.7015 0.0282 3.7111 0.0305 3.6642 0.0305 3.7036 0.0307 3.6548 0.0299 3.7115 0.0266 0.0310 0.0299 0.0266 0.0286 0.0322 0.0295 0.0297 0.0312 0.0314 0.0303 0.0311 0.0322 0.0313 0.0305 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 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 27 28 29 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H H -1.056907 3.094380 -1.177630 3.100851 -1.047090 3.108497 -1.054379 3.070840 -0.770946 3.115159 -1.052506 3.089619 -1.241633 -1.047929 -1.181584 -1.206380 -1.208438 -1.030266 -1.090255 -1.089775 -1.209327 -0.998497 -0.712250 -1.051258 -1.182357 -1.054895 -1.206848 0.015680 0.076125 -0.832397 2.314003 -0.915927 2.298738 -0.824103 2.305917 -0.834970 2.295386 -0.872431 2.313822 -0.828800 2.310564 -0.981459 -0.819144 -0.931748 -0.964961 -0.960113 -0.780867 -0.875758 -0.874363 -0.971609 -0.804601 -0.893335 -0.819292 -0.931731 -0.825677 -0.948611 0.283471 0.369997 -0.812294 2.385146 -0.958575 2.421480 -0.838044 2.473205 -0.831503 2.356790 -0.879230 2.357981 -0.804939 2.341673 -1.002759 -0.811612 -1.098017 -1.066351 -1.019278 -0.797426 -0.896940 -0.885464 -1.005680 -0.841012 -0.983724 -0.843895 -0.978267 -0.783041 -1.025360 0.331370 0.495765 -7.38627380 -2.16975518 -1.61201854 7.86533420 -50.64728861 -25.45773275 -6.15380184 -39.45476184 11.99667710 90.10205045 -156.0277 227.6249 -105.6669 -186.2298 -21.8616 -242.1610 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 0 Mar04-2024 01:43:06 Nodes: 1 Procs: 1 Mar04-2024 01:43:07 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 01:43:08 Nodes: 1 Procs: 1 Mar04-2024 01:43:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 01:43:09 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -8.89909717 -8.89910373 -8.89914873 -8.89918998 -8.89922319 -8.89925244 GEOMETRY CONVERGED