ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 13:05:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.39 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 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 13:05:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 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 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 0 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 13:05:20 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 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 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 0 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar17-2023 13:05:20 Nodes: 1 Procs: 1 Mar17-2023 13:05:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar17-2023 13:05:21 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 Mar17-2023 13:05:20 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar17-2023 13:05:19 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar17-2023 13:05:18 1 1 Hydrogen TZP 1 1 -8.89749329 0.00224634 0.00100000 F 0.00080428 0.00066667 F 0.00224634 0.00080428 0.01083446 0.01000000 F 0.00448590 0.00666667 T Cartesian 911.6274000000004 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Hb(Abramov) -0.1667991E+00 Ex_ueg -0.9883161E-01 Ec_ueg -0.1315261E-01 Delta_ex -0.9322399E-01 Delta_ec 0.1802585E-01 Delta_et -0.2496714E+00 Pxc 0.7514219E+01 Qxc -0.5171685E+01 3,-1 32 3 -1 -1.313929 -3.395215 -0.394799 Rho 0.1431306E+00 |GRAD(Rho)| 0.1578874E-15 GRAD(Rho)x -0.1559489E-15 GRAD(Rho)y 0.2324428E-16 GRAD(Rho)z -0.8250948E-17 Laplacian 0.5062206E+00 (-1/4)Del**2(Rho)) -0.1265552E+00 Diamond 0.9896329E+00 Metallicity 0.5331232E+01 Ellipticity 0.9318480E-01 Gb(Abramov) 0.1968193E+00 Vb(Abramov) -0.2670834E+00 Hb(Abramov) -0.7026410E-01 Ex_ueg -0.5529618E-01 Ec_ueg -0.8005235E-02 Delta_ex -0.5395388E-01 Delta_ec 0.1337098E-01 Delta_et -0.1776172E+00 Pxc 0.6907502E+01 Qxc -0.4035149E+01 3,-1 33 3 +1 1.099222 -2.357845 -1.059220 Rho 0.1355430E-01 |GRAD(Rho)| 0.4225440E-12 GRAD(Rho)x 0.2756286E-12 GRAD(Rho)y 0.3166878E-12 GRAD(Rho)z 0.4776119E-13 Laplacian 0.5647761E-01 (-1/4)Del**2(Rho)) -0.1411940E-01 Diamond 0.2562474E-02 Metallicity 0.9401530E+00 Ellipticity -0.1451243E+01 Gb(Abramov) 0.1162533E-01 Vb(Abramov) -0.9131266E-02 Hb(Abramov) 0.2494067E-02 Ex_ueg -0.2386828E-02 Ec_ueg -0.5317879E-03 Delta_ex -0.2839578E-02 Delta_ec 0.6837718E-03 Delta_et -0.5316479E-02 Pxc 0.4488307E+01 Qxc -0.4152815E+01 3,+1 34 3 -1 -0.581305 -2.775566 0.386927 Rho 0.1062396E+00 |GRAD(Rho)| 0.1624107E-14 GRAD(Rho)x -0.2892431E-15 GRAD(Rho)y -0.1341094E-14 GRAD(Rho)z -0.8692117E-15 Laplacian 0.3817699E+00 (-1/4)Del**2(Rho)) -0.9544248E-01 Diamond 0.5082638E+00 Metallicity 0.4301519E+01 Ellipticity 0.8405098E-01 Gb(Abramov) 0.1320529E+00 Vb(Abramov) -0.1686634E+00 Hb(Abramov) -0.3661045E-01 Ex_ueg -0.3716208E-01 Ec_ueg -0.5704547E-02 Delta_ex -0.3769531E-01 Delta_ec 0.1043281E-01 Delta_et -0.1310380E+00 Pxc 0.6514466E+01 Qxc -0.3613151E+01 3,-1 35 3 -1 -0.381350 2.328467 -0.000501 Rho 0.1234813E+00 |GRAD(Rho)| 0.2958682E-12 GRAD(Rho)x 0.1673684E-12 GRAD(Rho)y -0.9964212E-13 GRAD(Rho)z 0.2227044E-12 Laplacian 0.4333158E+00 (-1/4)Del**2(Rho)) -0.1083290E+00 Diamond 0.6909763E+00 Metallicity 0.4869419E+01 Ellipticity 0.8313792E-01 Gb(Abramov) 0.1601358E+00 Vb(Abramov) -0.2119427E+00 Hb(Abramov) -0.5180686E-01 Ex_ueg -0.4541367E-01 Ec_ueg -0.6768234E-02 Delta_ex -0.4433561E-01 Delta_ec 0.1142897E-01 Delta_et -0.1474601E+00 Pxc 0.6709825E+01 Qxc -0.3879230E+01 3,-1 36 3 -1 0.618395 3.030925 -1.294990 Rho 0.2208171E+00 |GRAD(Rho)| 0.4245485E-15 GRAD(Rho)x 0.9606031E-16 GRAD(Rho)y -0.4406604E-16 GRAD(Rho)z 0.4111837E-15 Laplacian 0.8014791E+00 (-1/4)Del**2(Rho)) -0.2003698E+00 Diamond 0.2575331E+01 Metallicity 0.6935995E+01 Ellipticity 0.3161425E-01 Gb(Abramov) 0.3652071E+00 Vb(Abramov) -0.5300445E+00 Hb(Abramov) -0.1648374E+00 Ex_ueg -0.9857390E-01 Ec_ueg -0.1312314E-01 Delta_ex -0.9482656E-01 Delta_ec 0.1825719E-01 Delta_et -0.2524151E+00 Pxc 0.7511456E+01 Qxc -0.5193930E+01 3,-1 37 3 -1 -0.011787 4.003148 -0.277925 Rho 0.2209259E+00 |GRAD(Rho)| 0.3745151E-15 GRAD(Rho)x 0.1989511E-16 GRAD(Rho)y -0.3446137E-15 GRAD(Rho)z 0.1452831E-15 Laplacian 0.7914336E+00 (-1/4)Del**2(Rho)) -0.1978584E+00 Diamond 0.2549023E+01 Metallicity 0.7029804E+01 Ellipticity 0.2930518E-01 Gb(Abramov) 0.3637232E+00 Vb(Abramov) -0.5295880E+00 Hb(Abramov) -0.1658648E+00 Ex_ueg -0.9863870E-01 Ec_ueg -0.1313055E-01 Delta_ex -0.9367648E-01 Delta_ec 0.1807319E-01 Delta_et -0.2500652E+00 Pxc 0.7512151E+01 Qxc -0.5183173E+01 3,-1 38 3 -1 0.881246 2.880563 0.141560 Rho 0.1041665E+00 |GRAD(Rho)| 0.2457922E-15 GRAD(Rho)x -0.2089190E-15 GRAD(Rho)y 0.3124874E-16 GRAD(Rho)z -0.1256590E-15 Laplacian 0.4218671E+00 (-1/4)Del**2(Rho)) -0.1054668E+00 Diamond 0.5551893E+00 Metallicity 0.3766900E+01 Ellipticity 0.2379593E-01 Gb(Abramov) 0.1365250E+00 Vb(Abramov) -0.1675832E+00 Hb(Abramov) -0.3105821E-01 Ex_ueg -0.3619837E-01 Ec_ueg -0.5578126E-02 Delta_ex -0.4157107E-01 Delta_ec 0.1177420E-01 Delta_et -0.1475868E+00 Pxc 0.6489342E+01 Qxc -0.3530693E+01 3,-1 39 3 -1 2.424424 2.415946 0.674555 Rho 0.1584251E+00 |GRAD(Rho)| 0.3013693E-14 GRAD(Rho)x 0.1629041E-14 GRAD(Rho)y -0.3293196E-15 GRAD(Rho)z 0.2513985E-14 Laplacian 0.6292516E+00 (-1/4)Del**2(Rho)) -0.1573129E+00 Diamond 0.1341752E+01 Metallicity 0.5079594E+01 Ellipticity 0.3925080E-01 Gb(Abramov) 0.2380562E+00 Vb(Abramov) -0.3187995E+00 Hb(Abramov) -0.8074331E-01 Ex_ueg -0.6331168E-01 Ec_ueg -0.8985007E-02 Delta_ex -0.6830834E-01 Delta_ec 0.1541906E-01 Delta_et -0.2059482E+00 Pxc 0.7046370E+01 Qxc -0.4430123E+01 3,-1 40 3 -1 3.745740 2.066098 1.455465 Rho 0.2171351E+00 |GRAD(Rho)| 0.1781767E-14 GRAD(Rho)x 0.6665133E-15 GRAD(Rho)y -0.3833332E-15 GRAD(Rho)z -0.1607330E-14 Laplacian 0.7737660E+00 (-1/4)Del**2(Rho)) -0.1934415E+00 Diamond 0.2438637E+01 Metallicity 0.6985866E+01 Ellipticity 0.4152120E-02 Gb(Abramov) 0.3541871E+00 Vb(Abramov) -0.5149327E+00 Hb(Abramov) -0.1607456E+00 Ex_ueg -0.9638848E-01 Ec_ueg -0.1287287E-01 Delta_ex -0.9116416E-01 Delta_ec 0.1773327E-01 Delta_et -0.2450129E+00 Pxc 0.7487724E+01 Qxc -0.5140853E+01 3,-1 41 3 -1 3.856513 2.732422 0.100000 Rho 0.2176788E+00 |GRAD(Rho)| 0.6635948E-14 GRAD(Rho)x -0.3304838E-14 GRAD(Rho)y -0.4590783E-14 GRAD(Rho)z 0.3469664E-14 Laplacian 0.7760618E+00 (-1/4)Del**2(Rho)) -0.1940155E+00 Diamond 0.2453644E+01 Metallicity 0.6994292E+01 Ellipticity 0.5004164E-02 Gb(Abramov) 0.3555104E+00 Vb(Abramov) -0.5170054E+00 Hb(Abramov) -0.1614950E+00 Ex_ueg -0.9671041E-01 Ec_ueg -0.1290978E-01 Delta_ex -0.9149608E-01 Delta_ec 0.1777770E-01 Delta_et -0.2456820E+00 Pxc 0.7491254E+01 Qxc -0.5146676E+01 3,-1 42 3 -1 -3.297375 1.820141 -0.237092 Rho 0.2186505E+00 |GRAD(Rho)| 0.2634404E-15 GRAD(Rho)x 0.1276648E-15 GRAD(Rho)y -0.1943161E-15 GRAD(Rho)z -0.1238701E-15 Laplacian 0.7892857E+00 (-1/4)Del**2(Rho)) -0.1973214E+00 Diamond 0.2505661E+01 Metallicity 0.6928347E+01 Ellipticity 0.3167410E-01 Gb(Abramov) 0.3593995E+00 Vb(Abramov) -0.5214776E+00 Hb(Abramov) -0.1620781E+00 Ex_ueg -0.9728644E-01 Ec_ueg -0.1297578E-01 Delta_ex -0.9314286E-01 Delta_ec 0.1802348E-01 Delta_et -0.2490134E+00 Pxc 0.7497540E+01 Qxc -0.5167863E+01 3,-1 43 3 +1 -1.479917 -2.748936 0.283233 Rho 0.4652451E-01 |GRAD(Rho)| 0.7468391E-15 GRAD(Rho)x 0.7222321E-15 GRAD(Rho)y 0.6006066E-17 GRAD(Rho)z -0.1900353E-15 Laplacian 0.1851185E+00 (-1/4)Del**2(Rho)) -0.4627963E-01 Diamond 0.4661890E-01 Metallicity 0.2240266E+01 Ellipticity -0.3642415E+01 Gb(Abramov) 0.4813287E-01 Vb(Abramov) -0.4998611E-01 Hb(Abramov) -0.1853241E-02 Ex_ueg -0.1235836E-01 Ec_ueg -0.2223682E-02 Delta_ex -0.1313925E-01 Delta_ec 0.2260153E-02 Delta_et -0.2265250E-01 Pxc 0.5557612E+01 Qxc -0.5813433E+01 3,+1 44 3 -1 -3.010621 -2.223408 1.747629 Rho 0.2282742E+00 |GRAD(Rho)| 0.3667281E-15 GRAD(Rho)x 0.1462860E-15 GRAD(Rho)y -0.5017146E-16 GRAD(Rho)z -0.3325248E-15 Laplacian 0.7875524E+00 (-1/4)Del**2(Rho)) -0.1968881E+00 Diamond 0.2660352E+01 Metallicity 0.7460393E+01 Ellipticity 0.9629088E-02 Gb(Abramov) 0.3760692E+00 Vb(Abramov) -0.5552503E+00 Hb(Abramov) -0.1791811E+00 Ex_ueg -0.1030372E+00 Ec_ueg -0.1363231E-01 Delta_ex -0.9413500E-01 Delta_ec 0.1804044E-01 Delta_et -0.2509795E+00 Pxc 0.7558310E+01 Qxc -0.5217999E+01 3,-1 45 3 -1 -2.726339 -0.926892 0.950729 Rho 0.1750710E+00 |GRAD(Rho)| 0.1154946E-12 GRAD(Rho)x 0.5478219E-15 GRAD(Rho)y -0.1151743E-12 GRAD(Rho)z 0.8579021E-14 Laplacian 0.6869426E+00 (-1/4)Del**2(Rho)) -0.1717357E+00 Diamond 0.1655218E+01 Metallicity 0.5496039E+01 Ellipticity 0.5871143E-01 Gb(Abramov) 0.2718014E+00 Vb(Abramov) -0.3718672E+00 Hb(Abramov) -0.1000658E+00 Ex_ueg -0.7233316E-01 Ec_ueg -0.1006730E-01 Delta_ex -0.7648878E-01 Delta_ec 0.1645618E-01 Delta_et -0.2224797E+00 Pxc 0.7184962E+01 Qxc -0.4648029E+01 3,-1 46 3 +1 -1.177393 2.279163 -0.489282 Rho 0.4513468E-01 |GRAD(Rho)| 0.2539266E-14 GRAD(Rho)x 0.2074867E-14 GRAD(Rho)y 0.1425374E-14 GRAD(Rho)z -0.3333244E-15 Laplacian 0.1637483E+00 (-1/4)Del**2(Rho)) -0.4093708E-01 Diamond 0.3441419E-01 Metallicity 0.2407799E+01 Ellipticity -0.2680518E+01 Gb(Abramov) 0.4371943E-01 Vb(Abramov) -0.4650178E-01 Hb(Abramov) -0.2782351E-02 Ex_ueg -0.1186858E-01 Ec_ueg -0.2147756E-02 Delta_ex -0.1126888E-01 Delta_ec 0.1547690E-02 Delta_et -0.1521411E-01 Pxc 0.5526038E+01 Qxc -0.7281097E+01 3,+1 47 3 -1 -1.718388 -2.034830 0.990053 Rho 0.1576572E+00 |GRAD(Rho)| 0.2752874E-11 GRAD(Rho)x 0.2724241E-11 GRAD(Rho)y -0.3597697E-12 GRAD(Rho)z 0.1655161E-12 Laplacian 0.5477769E+00 (-1/4)Del**2(Rho)) -0.1369442E+00 Diamond 0.1206356E+01 Metallicity 0.5788052E+01 Ellipticity 0.9023672E-01 Gb(Abramov) 0.2234029E+00 Vb(Abramov) -0.3098615E+00 Hb(Abramov) -0.8645865E-01 Ex_ueg -0.6290282E-01 Ec_ueg -0.8935473E-02 Delta_ex -0.5981277E-01 Delta_ec 0.1419032E-01 Delta_et -0.1913231E+00 Pxc 0.7039674E+01 Qxc -0.4215039E+01 3,-1 48 3 -1 0.888562 -2.223880 -1.861526 Rho 0.3122704E-01 |GRAD(Rho)| 0.8729243E-14 GRAD(Rho)x 0.4636755E-14 GRAD(Rho)y 0.3892380E-14 GRAD(Rho)z -0.6288845E-14 Laplacian 0.9832622E-01 (-1/4)Del**2(Rho)) -0.2458156E-01 Diamond 0.3803135E-01 Metallicity 0.2170177E+01 Ellipticity 0.4329080E-01 Gb(Abramov) 0.2527876E-01 Vb(Abramov) -0.2597596E-01 Hb(Abramov) -0.6972008E-03 Ex_ueg -0.7262610E-02 Ec_ueg -0.1407071E-02 Delta_ex -0.8152290E-02 Delta_ec 0.4632194E-02 Delta_et -0.4296917E-01 Pxc 0.5161509E+01 Qxc -0.1759920E+01 3,-1 49 3 -1 2.248997 -1.207441 -0.660684 Rho 0.1250086E+00 |GRAD(Rho)| 0.1645614E-15 GRAD(Rho)x 0.1618782E-15 GRAD(Rho)y 0.4075923E-17 GRAD(Rho)z -0.2931412E-16 Laplacian 0.4388149E+00 (-1/4)Del**2(Rho)) -0.1097037E+00 Diamond 0.7234901E+00 Metallicity 0.4907929E+01 Ellipticity 0.1452348E+00 Gb(Abramov) 0.1628721E+00 Vb(Abramov) -0.2160406E+00 Hb(Abramov) -0.5316844E-01 Ex_ueg -0.4616415E-01 Ec_ueg -0.6863468E-02 Delta_ex -0.4520022E-01 Delta_ec 0.1184264E-01 Delta_et -0.1536469E+00 Pxc 0.6726068E+01 Qxc -0.3816737E+01 3,-1 50 3 -1 2.295203 -0.931708 1.092809 Rho 0.2202914E+00 |GRAD(Rho)| 0.3054262E-15 GRAD(Rho)x 0.2737610E-17 GRAD(Rho)y 0.2869341E-15 GRAD(Rho)z 0.1046255E-15 Laplacian 0.7928810E+00 (-1/4)Del**2(Rho)) -0.1982203E+00 Diamond 0.2543483E+01 Metallicity 0.6983415E+01 Ellipticity 0.2926090E-01 Gb(Abramov) 0.3628559E+00 Vb(Abramov) -0.5274915E+00 Hb(Abramov) -0.1646356E+00 Ex_ueg -0.9826116E-01 Ec_ueg -0.1308737E-01 Delta_ex -0.9376987E-01 Delta_ec 0.1810631E-01 Delta_et -0.2504229E+00 Pxc 0.7508092E+01 Qxc -0.5178851E+01 3,-1 51 3 -1 -2.614969 0.631596 0.286602 Rho 0.8621737E-01 |GRAD(Rho)| 0.3461648E-12 GRAD(Rho)x 0.7752441E-14 GRAD(Rho)y 0.2401311E-12 GRAD(Rho)z -0.2492128E-12 Laplacian 0.3462474E+00 (-1/4)Del**2(Rho)) -0.8656184E-01 Diamond 0.3632887E+00 Metallicity 0.3348765E+01 Ellipticity 0.2967030E-01 Gb(Abramov) 0.1060204E+00 Vb(Abramov) -0.1254790E+00 Hb(Abramov) -0.1945859E-01 Ex_ueg -0.2813054E-01 Ec_ueg -0.4498011E-02 Delta_ex -0.3267717E-01 Delta_ec 0.1009123E-01 Delta_et -0.1216732E+00 Pxc 0.6253995E+01 Qxc -0.3238174E+01 3,-1 52 3 -1 0.633863 -3.169759 -0.017688 Rho 0.1179111E+00 |GRAD(Rho)| 0.2641299E-14 GRAD(Rho)x -0.2205769E-14 GRAD(Rho)y -0.1238518E-14 GRAD(Rho)z -0.7596835E-15 Laplacian 0.4758917E+00 (-1/4)Del**2(Rho)) -0.1189729E+00 Diamond 0.7217371E+00 Metallicity 0.4105470E+01 Ellipticity 0.4516552E-02 Gb(Abramov) 0.1607219E+00 Vb(Abramov) -0.2024709E+00 Hb(Abramov) -0.4174899E-01 Ex_ueg -0.4270296E-01 Ec_ueg -0.6422274E-02 Delta_ex -0.4821010E-01 Delta_ec 0.1278278E-01 Delta_et -0.1637765E+00 Pxc 0.6649197E+01 Qxc -0.3771489E+01 3,-1 53 3 -1 -0.093330 -3.286517 -1.262603 Rho 0.2120964E+00 |GRAD(Rho)| 0.3025959E-16 GRAD(Rho)x -0.1517883E-17 GRAD(Rho)y 0.2093865E-16 GRAD(Rho)z -0.2179246E-16 Laplacian 0.7626701E+00 (-1/4)Del**2(Rho)) -0.1906675E+00 Diamond 0.2343570E+01 Metallicity 0.6815513E+01 Ellipticity 0.2343465E-01 Gb(Abramov) 0.3436945E+00 Vb(Abramov) -0.4967215E+00 Hb(Abramov) -0.1530270E+00 Ex_ueg -0.9341775E-01 Ec_ueg -0.1253158E-01 Delta_ex -0.8935811E-01 Delta_ec 0.1767109E-01 Delta_et -0.2440639E+00 Pxc 0.7454585E+01 Qxc -0.5056739E+01 3,-1 54 3 -1 -2.453441 -2.645872 0.204095 Rho 0.1090819E+00 |GRAD(Rho)| 0.2135171E-12 GRAD(Rho)x 0.5115635E-13 GRAD(Rho)y -0.1484727E-12 GRAD(Rho)z -0.1446666E-12 Laplacian 0.3758073E+00 (-1/4)Del**2(Rho)) -0.9395181E-01 Diamond 0.5168093E+00 Metallicity 0.4566347E+01 Ellipticity 0.7934629E-01 Gb(Abramov) 0.1341373E+00 Vb(Abramov) -0.1743228E+00 Hb(Abramov) -0.4018549E-01 Ex_ueg -0.3849359E-01 Ec_ueg -0.5878408E-02 Delta_ex -0.3734281E-01 Delta_ec 0.1021723E-01 Delta_et -0.1289810E+00 Pxc 0.6548302E+01 Qxc -0.3654885E+01 3,-1 55 3 -1 -1.592218 1.531841 0.027566 Rho 0.1329869E+00 |GRAD(Rho)| 0.1122691E-15 GRAD(Rho)x 0.9760530E-16 GRAD(Rho)y -0.7480995E-17 GRAD(Rho)z 0.5496905E-16 Laplacian 0.4653642E+00 (-1/4)Del**2(Rho)) -0.1163411E+00 Diamond 0.8159846E+00 Metallicity 0.5130601E+01 Ellipticity 0.8256383E-01 Gb(Abramov) 0.1770440E+00 Vb(Abramov) -0.2377469E+00 Hb(Abramov) -0.6070291E-01 Ex_ueg -0.5013375E-01 Ec_ueg -0.7363496E-02 Delta_ex -0.4852890E-01 Delta_ec 0.1215762E-01 Delta_et -0.1589583E+00 Pxc 0.6808417E+01 Qxc -0.3991645E+01 3,-1 56 3 -1 -0.834902 2.974059 -1.008741 Rho 0.1241711E+00 |GRAD(Rho)| 0.6345694E-12 GRAD(Rho)x -0.5584120E-12 GRAD(Rho)y -0.8155122E-13 GRAD(Rho)z -0.2901790E-12 Laplacian 0.4621867E+00 (-1/4)Del**2(Rho)) -0.1155467E+00 Diamond 0.7476335E+00 Metallicity 0.4607829E+01 Ellipticity 0.7604023E-01 Gb(Abramov) 0.1657677E+00 Vb(Abramov) -0.2159887E+00 Hb(Abramov) -0.5022099E-01 Ex_ueg -0.4575223E-01 Ec_ueg -0.6811225E-02 Delta_ex -0.4742547E-01 Delta_ec 0.1230409E-01 Delta_et -0.1591268E+00 Pxc 0.6717180E+01 Qxc -0.3854448E+01 3,-1 57 3 -1 -2.601722 0.792356 -1.170647 Rho 0.2205722E+00 |GRAD(Rho)| 0.1114640E-12 GRAD(Rho)x 0.1030292E-13 GRAD(Rho)y 0.7727483E-13 GRAD(Rho)z 0.7966604E-13 Laplacian 0.7929002E+00 (-1/4)Del**2(Rho)) -0.1982250E+00 Diamond 0.2542511E+01 Metallicity 0.6998087E+01 Ellipticity 0.3096584E-01 Gb(Abramov) 0.3633494E+00 Vb(Abramov) -0.5284737E+00 Hb(Abramov) -0.1651243E+00 Ex_ueg -0.9842818E-01 Ec_ueg -0.1310647E-01 Delta_ex -0.9377360E-01 Delta_ec 0.1804772E-01 Delta_et -0.2494253E+00 Pxc 0.7509890E+01 Qxc -0.5195869E+01 3,-1 58 3 -1 -2.041722 2.183807 -0.986238 Rho 0.1383200E+00 |GRAD(Rho)| 0.4650123E-14 GRAD(Rho)x -0.2276655E-14 GRAD(Rho)y -0.3490087E-14 GRAD(Rho)z 0.2063921E-14 Laplacian 0.5136256E+00 (-1/4)Del**2(Rho)) -0.1284064E+00 Diamond 0.9492149E+00 Metallicity 0.4963350E+01 Ellipticity 0.8213750E-01 Gb(Abramov) 0.1918253E+00 Vb(Abramov) -0.2552441E+00 Hb(Abramov) -0.6341886E-01 Ex_ueg -0.5283217E-01 Ec_ueg -0.7700073E-02 Delta_ex -0.5413080E-01 Delta_ec 0.1339154E-01 Delta_et -0.1763712E+00 Pxc 0.6861256E+01 Qxc -0.4042164E+01 3,-1 59 3 -1 3.062253 -0.388254 0.021998 Rho 0.8056669E-01 |GRAD(Rho)| 0.2061730E-15 GRAD(Rho)x -0.1184491E-15 GRAD(Rho)y -0.1590931E-15 GRAD(Rho)z 0.5627179E-16 Laplacian 0.3160676E+00 (-1/4)Del**2(Rho)) -0.7901690E-01 Diamond 0.3037404E+00 Metallicity 0.3276617E+01 Ellipticity 0.3447413E-01 Gb(Abramov) 0.9582930E-01 Vb(Abramov) -0.1126417E+00 Hb(Abramov) -0.1681239E-01 Ex_ueg -0.2569957E-01 Ec_ueg -0.4163762E-02 Delta_ex -0.2933463E-01 Delta_ec 0.9270839E-02 Delta_et -0.1100617E+00 Pxc 0.6172198E+01 Qxc -0.3164183E+01 3,-1 60 3 -1 3.432968 1.245603 0.155307 Rho 0.1750246E+00 |GRAD(Rho)| 0.4259618E-15 GRAD(Rho)x 0.4945995E-16 GRAD(Rho)y 0.4027540E-15 GRAD(Rho)z 0.1295622E-15 Laplacian 0.6628518E+00 (-1/4)Del**2(Rho)) -0.1657129E+00 Diamond 0.1602000E+01 Metallicity 0.5693272E+01 Ellipticity 0.5482950E-01 Gb(Abramov) 0.2677168E+00 Vb(Abramov) -0.3697206E+00 Hb(Abramov) -0.1020038E+00 Ex_ueg -0.7230759E-01 Ec_ueg -0.1006426E-01 Delta_ex -0.7384471E-01 Delta_ec 0.1595746E-01 Delta_et -0.2159573E+00 Pxc 0.7184592E+01 Qxc -0.4627597E+01 3,-1 61 3 -1 -4.202986 -2.485570 -0.752761 Rho 0.3364210E+00 |GRAD(Rho)| 0.3753356E-15 GRAD(Rho)x -0.9745199E-16 GRAD(Rho)y -0.3541974E-15 GRAD(Rho)z 0.7696819E-16 Laplacian -0.1717667E+01 (-1/4)Del**2(Rho)) 0.4294168E+00 Diamond 0.6358422E+01 Metallicity -0.6528487E+01 Ellipticity 0.8383103E-02 Gb(Abramov) 0.1809624E+00 Vb(Abramov) -0.7913417E+00 Hb(Abramov) -0.6103793E+00 Ex_ueg -0.1728074E+00 Ec_ueg -0.2136015E-01 Delta_ex 0.1744930E+00 Delta_ec 0.5983683E-01 Delta_et -0.1450173E+01 Pxc 0.8090180E+01 Qxc 0.2916147E+01 3,-1 62 3 -1 1.474896 -1.590366 -1.755131 Rho 0.3255410E+00 |GRAD(Rho)| 0.8429123E-15 GRAD(Rho)x 0.6904500E-15 GRAD(Rho)y 0.4801940E-15 GRAD(Rho)z -0.5651192E-16 Laplacian -0.1614283E+01 (-1/4)Del**2(Rho)) 0.4035707E+00 Diamond 0.5751811E+01 Metallicity -0.6576220E+01 Ellipticity 0.7282352E-02 Gb(Abramov) 0.1732812E+00 Vb(Abramov) -0.7501330E+00 Hb(Abramov) -0.5768519E+00 Ex_ueg -0.1653964E+00 Ec_ueg -0.2055333E-01 Delta_ex 0.1618675E+00 Delta_ec 0.5627497E-01 Delta_et -0.1345465E+01 Pxc 0.8047180E+01 Qxc 0.2876368E+01 3,-1 63 3 -1 3.431018 -1.753447 0.453638 Rho 0.2190040E+00 |GRAD(Rho)| 0.6978233E-15 GRAD(Rho)x -0.5793976E-15 GRAD(Rho)y 0.3230651E-15 GRAD(Rho)z -0.2165287E-15 Laplacian 0.7824987E+00 (-1/4)Del**2(Rho)) -0.1956247E+00 Diamond 0.2496999E+01 Metallicity 0.7007283E+01 Ellipticity 0.2777397E-01 Gb(Abramov) 0.3588827E+00 Vb(Abramov) -0.5221407E+00 Hb(Abramov) -0.1632580E+00 Ex_ueg -0.9749623E-01 Ec_ueg -0.1299981E-01 Delta_ex -0.9242888E-01 Delta_ec 0.1794679E-01 Delta_et -0.2483153E+00 Pxc 0.7499820E+01 Qxc -0.5150163E+01 3,-1 64 3 -1 1.993321 -2.170427 0.291524 Rho 0.1434282E+00 |GRAD(Rho)| 0.4495778E-13 GRAD(Rho)x 0.2690724E-13 GRAD(Rho)y 0.3600959E-13 GRAD(Rho)z -0.7155188E-15 Laplacian 0.5820286E+00 (-1/4)Del**2(Rho)) -0.1455072E+00 Diamond 0.1113639E+01 Metallicity 0.4652931E+01 Ellipticity 0.3374272E-01 Gb(Abramov) 0.2098439E+00 Vb(Abramov) -0.2741806E+00 Hb(Abramov) -0.6433674E-01 Ex_ueg -0.5544954E-01 Ec_ueg -0.8024163E-02 Delta_ex -0.6177903E-01 Delta_ec 0.1485515E-01 Delta_et -0.1963240E+00 Pxc 0.6910321E+01 Qxc -0.4158763E+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 63 37 38 36 56 35 45 51 31 32 52 53 34 54 44 30 47 39 60 40 41 49 62 64 59 50 42 58 57 55 48 61 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 1.753291 1.750176 2.037802 1.750303 1.983869 1.994744 1.833787 2.116792 1.749443 1.932729 1.989379 1.766603 2.052787 2.046581 1.737195 1.968296 1.892991 1.869806 1.836711 1.756202 1.754898 1.988797 0.992247 1.909116 2.146405 1.751709 1.754250 1.939916 1.751068 1.964570 1.860901 0.979568 1.753357 1.750202 2.038199 1.750354 1.984216 1.994895 1.834327 2.117215 1.749464 1.933237 1.990106 1.766647 2.052890 2.046753 1.737210 1.969680 1.893714 1.870194 1.837147 1.756244 1.754940 1.989554 0.992383 1.909862 2.146755 1.751797 1.754295 1.940177 1.751111 1.964646 1.865349 0.979639 23 23 24 21 23 23 22 25 21 23 23 21 25 25 21 23 25 23 22 21 21 23 17 23 25 21 21 23 21 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 -0.7816 2.1464 -0.9153 2.1404 -0.7680 2.2284 -0.7747 2.1646 -0.8215 2.2126 -0.7758 2.1557 -0.9748 -0.7600 -0.9467 -0.9433 -0.9493 -0.7515 -0.8126 -0.8101 -0.9282 -0.8014 -0.7651 -0.7652 -0.8987 -0.7712 -0.9264 0.2902 0.3031 1.9690 1.9730 1.9505 1.9801 1.9695 1.9704 1.9693 1.9523 1.8786 1.9846 1.9685 1.9634 1.9406 1.9723 1.9453 1.9369 1.9481 1.9735 1.9682 1.9685 1.9449 1.9699 1.8840 1.9735 1.9542 1.9753 1.9499 0.5623 0.5873 4.7825 6.1779 4.9365 6.1680 4.7680 6.1363 4.7749 6.1784 4.9122 6.1491 4.7775 6.1705 5.0076 4.7567 4.9715 4.9799 4.9725 4.7457 4.8149 4.8119 4.9521 4.8002 4.8507 4.7605 4.9123 4.7644 4.9462 0.1475 0.1096 0.0301 3.7026 0.0283 3.7116 0.0305 3.6648 0.0305 3.7047 0.0307 3.6537 0.0299 3.7104 0.0266 0.0310 0.0299 0.0265 0.0287 0.0323 0.0295 0.0297 0.0312 0.0313 0.0303 0.0312 0.0322 0.0315 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 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 -1.056637 3.093770 -1.177749 3.100676 -1.047467 3.109014 -1.054670 3.070203 -0.770748 3.113871 -1.052094 3.089713 -1.241671 -1.048625 -1.181973 -1.206014 -1.206550 -1.029909 -1.089557 -1.089827 -1.209516 -0.998912 -0.712124 -1.051419 -1.183151 -1.054408 -1.207019 0.016184 0.076609 -0.832249 2.313533 -0.916344 2.299178 -0.824161 2.306625 -0.835231 2.294983 -0.872376 2.312844 -0.828656 2.310637 -0.983133 -0.820124 -0.933737 -0.964818 -0.958242 -0.780159 -0.875263 -0.874413 -0.971527 -0.805022 -0.892919 -0.819049 -0.932789 -0.824178 -0.948742 0.284132 0.371199 -0.811555 2.383525 -0.961039 2.420617 -0.836706 2.475115 -0.830931 2.352950 -0.881531 2.352338 -0.804232 2.339925 -1.005621 -0.811951 -1.097838 -1.067596 -1.013452 -0.795858 -0.896055 -0.885382 -1.006028 -0.840698 -0.983702 -0.844211 -0.979932 -0.777806 -1.023098 0.334708 0.496046 -7.43816502 -2.13814833 -1.58886171 7.90078849 -50.07863192 -26.42889856 -5.82099589 -40.06561884 11.93849010 90.14425076 -156.0334 227.5899 -105.6250 -186.2081 -21.8814 -242.1580 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 Mar17-2023 13:05:18 Nodes: 1 Procs: 1 0 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Mar17-2023 13:05:19 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar17-2023 13:05:20 Nodes: 1 Procs: 1 Mar17-2023 13:05:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar17-2023 13:05:21 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -8.89749329 -8.89747236 -8.89742573 -8.89743254 -8.89745361 -8.89745875 -8.89743030 -8.89741376 -8.89739079 -8.89736415 -8.89742938 -8.89743971 -8.89741402 -8.89723140 -8.89710423 -8.89555134 -8.89600792 -8.89639590 -8.89673927 -8.89703610 -8.89719008 -8.89710400 -8.89671623 -8.89674319 -8.89712501 -8.89754686 -8.89756492 -8.89786915 -8.89789704 -8.89795647 -8.89827142 -8.89841671 -8.89868335 -8.89895733 -8.89883858 -8.89897354 -8.89932974 -8.89911821 -8.89882410 -8.89886522 -8.89897704 -8.89900305 -8.89902183 -8.89903088 -8.89885876 -8.89874988 -8.89872459 -8.89878368 -8.89887859 -8.89893914 -8.89905404 -8.89908324 -8.89919777 -8.89923533 -8.89924156 -8.89920614 -8.89915648 -8.89911815 -8.89914192 GEOMETRY CONVERGED