ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 18:55:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.04 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 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 18:55:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.61 0.01 1.11 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 0 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 18:55:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 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 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 0 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 18:55:52 Hydrogen (TZP) kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 kimik2199 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 0 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb21-2023 18:55:52 Nodes: 1 Procs: 1 Feb21-2023 18:55:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb21-2023 18:55:54 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 814.6623610000004 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33 3 -1 2.005357 -0.406996 0.040137 Rho 0.3334921E-01 |GRAD(Rho)| 0.1040329E-14 GRAD(Rho)x 0.8690362E-15 GRAD(Rho)y -0.3641348E-15 GRAD(Rho)z -0.4409836E-15 Laplacian 0.1346244E+00 (-1/4)Del**2(Rho)) -0.3365610E-01 Diamond 0.3850021E-01 Metallicity 0.1768610E+01 Ellipticity 0.1509834E+00 Gb(Abramov) 0.3235815E-01 Vb(Abramov) -0.3106020E-01 Hb(Abramov) 0.1297948E-02 Ex_ueg -0.7928040E-02 Ec_ueg -0.1517622E-02 Delta_ex -0.9959431E-02 Delta_ec 0.3909863E-02 Delta_et -0.3697786E-01 Pxc 0.5223987E+01 Qxc -0.2547258E+01 3,-1 34 3 -1 2.929174 -1.112740 -0.494133 Rho 0.1547543E+00 |GRAD(Rho)| 0.1389964E-12 GRAD(Rho)x 0.1141597E-12 GRAD(Rho)y -0.3869354E-13 GRAD(Rho)z 0.6921254E-13 Laplacian 0.5833739E+00 (-1/4)Del**2(Rho)) -0.1458435E+00 Diamond 0.1227239E+01 Metallicity 0.5269114E+01 Ellipticity 0.5032854E-01 Gb(Abramov) 0.2253066E+00 Vb(Abramov) -0.3047698E+00 Hb(Abramov) -0.7946315E-01 Ex_ueg -0.6136332E-01 Ec_ueg -0.8748552E-02 Delta_ex -0.6313115E-01 Delta_ec 0.1468476E-01 Delta_et -0.1963123E+00 Pxc 0.7014112E+01 Qxc -0.4299092E+01 3,-1 35 3 -1 -3.103816 -0.537310 -0.170206 Rho 0.1304393E+00 |GRAD(Rho)| 0.4079297E-12 GRAD(Rho)x -0.1384242E-12 GRAD(Rho)y 0.3690872E-12 GRAD(Rho)z -0.1049763E-12 Laplacian 0.5058151E+00 (-1/4)Del**2(Rho)) -0.1264538E+00 Diamond 0.8715253E+00 Metallicity 0.4570557E+01 Ellipticity 0.4143301E-01 Gb(Abramov) 0.1806299E+00 Vb(Abramov) -0.2348060E+00 Hb(Abramov) -0.5417609E-01 Ex_ueg -0.4885735E-01 Ec_ueg -0.7203372E-02 Delta_ex -0.5256118E-01 Delta_ec 0.1338267E-01 Delta_et -0.1746341E+00 Pxc 0.6782566E+01 Qxc -0.3927557E+01 3,-1 36 3 +1 -0.792617 1.275780 0.308945 Rho 0.1183826E-01 |GRAD(Rho)| 0.9201904E-12 GRAD(Rho)x -0.8642728E-12 GRAD(Rho)y -0.2114505E-12 GRAD(Rho)z 0.2346735E-12 Laplacian 0.4789159E-01 (-1/4)Del**2(Rho)) -0.1197290E-01 Diamond 0.2189422E-02 Metallicity 0.8847764E+00 Ellipticity -0.1726400E+01 Gb(Abramov) 0.9747487E-02 Vb(Abramov) -0.7522078E-02 Hb(Abramov) 0.2225410E-02 Ex_ueg -0.1992670E-02 Ec_ueg -0.4521075E-03 Delta_ex -0.2435652E-02 Delta_ec 0.7822768E-03 Delta_et -0.5721987E-02 Pxc 0.4407514E+01 Qxc -0.3113542E+01 3,+1 37 3 -1 1.719287 -2.097976 -0.849603 Rho 0.1120432E+00 |GRAD(Rho)| 0.1383225E-12 GRAD(Rho)x 0.1280718E-12 GRAD(Rho)y 0.5038264E-13 GRAD(Rho)z -0.1386717E-13 Laplacian 0.4263853E+00 (-1/4)Del**2(Rho)) -0.1065963E+00 Diamond 0.6111701E+00 Metallicity 0.4208428E+01 Ellipticity 0.4411051E-01 Gb(Abramov) 0.1458314E+00 Vb(Abramov) -0.1850664E+00 Hb(Abramov) -0.3923505E-01 Ex_ueg -0.3989320E-01 Ec_ueg -0.6060188E-02 Delta_ex -0.4271971E-01 Delta_ec 0.1166827E-01 Delta_et -0.1482462E+00 Pxc 0.6582832E+01 Qxc -0.3661185E+01 3,-1 38 3 -1 -0.210996 -2.388364 -0.374458 Rho 0.1304849E+00 |GRAD(Rho)| 0.2254485E-15 GRAD(Rho)x -0.2229662E-15 GRAD(Rho)y -0.1628675E-16 GRAD(Rho)z 0.2911760E-16 Laplacian 0.5484158E+00 (-1/4)Del**2(Rho)) -0.1371040E+00 Diamond 0.9347937E+00 Metallicity 0.4217970E+01 Ellipticity 0.2422947E-01 Gb(Abramov) 0.1877860E+00 Vb(Abramov) -0.2384681E+00 Hb(Abramov) -0.5068208E-01 Ex_ueg -0.4888009E-01 Ec_ueg -0.7206230E-02 Delta_ex -0.5686647E-01 Delta_ec 0.1428306E-01 Delta_et -0.1859749E+00 Pxc 0.6783032E+01 Qxc -0.3981392E+01 3,-1 39 3 -1 0.814269 1.930910 0.295441 Rho 0.7768353E-01 |GRAD(Rho)| 0.8404378E-15 GRAD(Rho)x 0.2031126E-15 GRAD(Rho)y 0.3905059E-15 GRAD(Rho)z -0.7159512E-15 Laplacian 0.2990053E+00 (-1/4)Del**2(Rho)) -0.7475133E-01 Diamond 0.2675308E+00 Metallicity 0.3259486E+01 Ellipticity 0.4088067E-02 Gb(Abramov) 0.9044272E-01 Vb(Abramov) -0.1061341E+00 Hb(Abramov) -0.1569138E-01 Ex_ueg -0.2448069E-01 Ec_ueg -0.3994382E-02 Delta_ex -0.2734702E-01 Delta_ec 0.8519860E-02 Delta_et -0.1000765E+00 Pxc 0.6128780E+01 Qxc -0.3209796E+01 3,-1 40 3 -1 0.003902 2.301982 -0.743345 Rho 0.1175695E+00 |GRAD(Rho)| 0.2099227E-15 GRAD(Rho)x 0.2066083E-15 GRAD(Rho)y -0.3714817E-16 GRAD(Rho)z 0.7691589E-18 Laplacian 0.4878805E+00 (-1/4)Del**2(Rho)) -0.1219701E+00 Diamond 0.7398348E+00 Metallicity 0.3985266E+01 Ellipticity 0.2073337E-01 Gb(Abramov) 0.1623273E+00 Vb(Abramov) -0.2026845E+00 Hb(Abramov) -0.4035719E-01 Ex_ueg -0.4253807E-01 Ec_ueg -0.6401125E-02 Delta_ex -0.4942488E-01 Delta_ec 0.1317500E-01 Delta_et -0.1688130E+00 Pxc 0.6645405E+01 Qxc -0.3751415E+01 3,-1 41 3 -1 1.949373 1.814231 -0.523701 Rho 0.1151331E+00 |GRAD(Rho)| 0.5626011E-16 GRAD(Rho)x 0.3431500E-16 GRAD(Rho)y 0.3016115E-16 GRAD(Rho)z 0.3283269E-16 Laplacian 0.4540154E+00 (-1/4)Del**2(Rho)) -0.1135038E+00 Diamond 0.6713943E+00 Metallicity 0.4135643E+01 Ellipticity 0.1131513E-01 Gb(Abramov) 0.1539045E+00 Vb(Abramov) -0.1943051E+00 Hb(Abramov) -0.4040062E-01 Ex_ueg -0.4136681E-01 Ec_ueg -0.6250548E-02 Delta_ex -0.4576676E-01 Delta_ec 0.1232094E-01 Delta_et -0.1572796E+00 Pxc 0.6618110E+01 Qxc -0.3714552E+01 3,-1 42 3 -1 -2.814282 2.347653 0.712101 Rho 0.2301934E+00 |GRAD(Rho)| 0.1245136E-14 GRAD(Rho)x 0.4159271E-16 GRAD(Rho)y -0.2170573E-15 GRAD(Rho)z -0.1225365E-14 Laplacian 0.8104514E+00 (-1/4)Del**2(Rho)) -0.2026129E+00 Diamond 0.2765982E+01 Metallicity 0.7351474E+01 Ellipticity 0.2025300E-02 Gb(Abramov) 0.3833257E+00 Vb(Abramov) -0.5640386E+00 Hb(Abramov) -0.1807129E+00 Ex_ueg -0.1041939E+00 Ec_ueg -0.1376385E-01 Delta_ex -0.9708546E-01 Delta_ec 0.1852609E-01 Delta_et -0.2578777E+00 Pxc 0.7570114E+01 Qxc -0.5240472E+01 3,-1 43 3 -1 -3.069535 1.096062 -0.280903 Rho 0.1426612E+00 |GRAD(Rho)| 0.3081589E-12 GRAD(Rho)x 0.1065549E-12 GRAD(Rho)y 0.2876588E-12 GRAD(Rho)z 0.2933248E-13 Laplacian 0.5556537E+00 (-1/4)Del**2(Rho)) -0.1389134E+00 Diamond 0.1057967E+01 Metallicity 0.4830427E+01 Ellipticity 0.3532885E-01 Gb(Abramov) 0.2044441E+00 Vb(Abramov) -0.2699748E+00 Hb(Abramov) -0.6553071E-01 Ex_ueg -0.5505452E-01 Ec_ueg -0.7975394E-02 Delta_ex -0.5891944E-01 Delta_ec 0.1423145E-01 Delta_et -0.1880005E+00 Pxc 0.6903047E+01 Qxc -0.4140088E+01 3,-1 44 3 +1 -2.305481 0.662568 0.369387 Rho 0.2313592E-01 |GRAD(Rho)| 0.1708070E-15 GRAD(Rho)x -0.1008054E-15 GRAD(Rho)y 0.1103297E-15 GRAD(Rho)z -0.8270821E-16 Laplacian 0.9023591E-01 (-1/4)Del**2(Rho)) -0.2255898E-01 Diamond 0.9449506E-02 Metallicity 0.1434537E+01 Ellipticity -0.2277892E+01 Gb(Abramov) 0.2043293E-01 Vb(Abramov) -0.1830689E-01 Hb(Abramov) 0.2126045E-02 Ex_ueg -0.4868936E-02 Ec_ueg -0.9953263E-03 Delta_ex -0.5357989E-02 Delta_ec 0.1282124E-02 Delta_et -0.1117464E-01 Pxc 0.4891799E+01 Qxc -0.4178993E+01 3,+1 45 3 -1 0.571314 -2.666527 -1.636703 Rho 0.2329981E+00 |GRAD(Rho)| 0.1723368E-14 GRAD(Rho)x 0.3356825E-15 GRAD(Rho)y 0.3159772E-15 GRAD(Rho)z 0.1660564E-14 Laplacian 0.8207352E+00 (-1/4)Del**2(Rho)) -0.2051838E+00 Diamond 0.2836469E+01 Metallicity 0.7407371E+01 Ellipticity 0.2721770E-01 Gb(Abramov) 0.3901013E+00 Vb(Abramov) -0.5750188E+00 Hb(Abramov) -0.1849175E+00 Ex_ueg -0.1058900E+00 Ec_ueg -0.1395644E-01 Delta_ex -0.9859478E-01 Delta_ec 0.1863921E-01 Delta_et -0.2593824E+00 Pxc 0.7587180E+01 Qxc -0.5289645E+01 3,-1 46 3 -1 0.740163 -1.437365 -0.329207 Rho 0.7781923E-01 |GRAD(Rho)| 0.5526146E-16 GRAD(Rho)x 0.9605410E-17 GRAD(Rho)y -0.5441001E-16 GRAD(Rho)z -0.1056250E-17 Laplacian 0.3090704E+00 (-1/4)Del**2(Rho)) -0.7726759E-01 Diamond 0.2789450E+00 Metallicity 0.3162525E+01 Ellipticity 0.5425063E-01 Gb(Abramov) 0.9223851E-01 Vb(Abramov) -0.1072094E+00 Hb(Abramov) -0.1497092E-01 Ex_ueg -0.2453772E-01 Ec_ueg -0.4002336E-02 Delta_ex -0.2832232E-01 Delta_ec 0.8881238E-02 Delta_et -0.1044240E+00 Pxc 0.6130851E+01 Qxc -0.3189006E+01 3,-1 47 3 -1 2.061143 -0.671314 2.219816 Rho 0.4152235E-01 |GRAD(Rho)| 0.5781136E-16 GRAD(Rho)x 0.5492655E-16 GRAD(Rho)y 0.5941377E-17 GRAD(Rho)z -0.1702725E-16 Laplacian 0.1180885E+00 (-1/4)Del**2(Rho)) -0.2952212E-01 Diamond 0.7186357E-01 Metallicity 0.2905419E+01 Ellipticity 0.3268975E-01 Gb(Abramov) 0.3397710E-01 Vb(Abramov) -0.3843208E-01 Hb(Abramov) -0.4454983E-02 Ex_ueg -0.1061926E-01 Ec_ueg -0.1951919E-02 Delta_ex -0.1067930E-01 Delta_ec 0.6023618E-02 Delta_et -0.6081986E-01 Pxc 0.5440421E+01 Qxc -0.1772905E+01 3,-1 48 3 +1 1.355290 0.826045 -0.212635 Rho 0.1614899E-01 |GRAD(Rho)| 0.1174943E-16 GRAD(Rho)x 0.1141713E-16 GRAD(Rho)y -0.6093542E-18 GRAD(Rho)z 0.2706829E-17 Laplacian 0.6022765E-01 (-1/4)Del**2(Rho)) -0.1505691E-01 Diamond 0.3447425E-02 Metallicity 0.1180482E+01 Ellipticity -0.1717387E+01 Gb(Abramov) 0.1300034E-01 Vb(Abramov) -0.1094378E-01 Hb(Abramov) 0.2056568E-02 Ex_ueg -0.3014710E-02 Ec_ueg -0.6543358E-03 Delta_ex -0.3169035E-02 Delta_ec 0.7184490E-03 Delta_et -0.5825877E-02 Pxc 0.4607282E+01 Qxc -0.4410939E+01 3,+1 49 3 -1 3.017536 0.573720 -0.164478 Rho 0.1531526E+00 |GRAD(Rho)| 0.3606603E-12 GRAD(Rho)x 0.1202556E-12 GRAD(Rho)y -0.3306555E-12 GRAD(Rho)z 0.7925526E-13 Laplacian 0.6048196E+00 (-1/4)Del**2(Rho)) -0.1512049E+00 Diamond 0.1242674E+01 Metallicity 0.4994914E+01 Ellipticity 0.4761717E-01 Gb(Abramov) 0.2266792E+00 Vb(Abramov) -0.3021535E+00 Hb(Abramov) -0.7547428E-01 Ex_ueg -0.6051796E-01 Ec_ueg -0.8645632E-02 Delta_ex -0.6514971E-01 Delta_ec 0.1502420E-01 Delta_et -0.1999982E+00 Pxc 0.6999831E+01 Qxc -0.4336317E+01 3,-1 50 3 -1 -1.858578 -1.912656 0.014743 Rho 0.1397036E+00 |GRAD(Rho)| 0.1529124E-15 GRAD(Rho)x 0.9351244E-17 GRAD(Rho)y -0.1493895E-15 GRAD(Rho)z -0.3126568E-16 Laplacian 0.5749023E+00 (-1/4)Del**2(Rho)) -0.1437256E+00 Diamond 0.1064255E+01 Metallicity 0.4508497E+01 Ellipticity 0.9201164E-02 Gb(Abramov) 0.2038148E+00 Vb(Abramov) -0.2639039E+00 Hb(Abramov) -0.6008919E-01 Ex_ueg -0.5353796E-01 Ec_ueg -0.7787689E-02 Delta_ex -0.6061512E-01 Delta_ec 0.1473831E-01 Delta_et -0.1939625E+00 Pxc 0.6874691E+01 Qxc -0.4112758E+01 3,-1 51 3 -1 -1.752052 2.173378 -0.463177 Rho 0.1517075E+00 |GRAD(Rho)| 0.7374997E-14 GRAD(Rho)x -0.7059674E-14 GRAD(Rho)y -0.1093513E-14 GRAD(Rho)z 0.1831888E-14 Laplacian 0.6339746E+00 (-1/4)Del**2(Rho)) -0.1584936E+00 Diamond 0.1281774E+01 Metallicity 0.4690509E+01 Ellipticity 0.2091008E-01 Gb(Abramov) 0.2295651E+00 Vb(Abramov) -0.3006365E+00 Hb(Abramov) -0.7107143E-01 Ex_ueg -0.5975781E-01 Ec_ueg -0.8552911E-02 Delta_ex -0.6807099E-01 Delta_ec 0.1567995E-01 Delta_et -0.2082131E+00 Pxc 0.6986838E+01 Qxc -0.4341276E+01 3,-1 52 3 -1 4.219066 -0.370185 -0.129656 Rho 0.2303830E+00 |GRAD(Rho)| 0.6967505E-15 GRAD(Rho)x -0.6842400E-15 GRAD(Rho)y 0.3139358E-16 GRAD(Rho)z 0.1276377E-15 Laplacian 0.8283977E+00 (-1/4)Del**2(Rho)) -0.2070994E+00 Diamond 0.2792616E+01 Metallicity 0.7202085E+01 Ellipticity 0.8958168E-02 Gb(Abramov) 0.3866575E+00 Vb(Abramov) -0.5662157E+00 Hb(Abramov) -0.1795581E+00 Ex_ueg -0.1043083E+00 Ec_ueg -0.1377685E-01 Delta_ex -0.9904610E-01 Delta_ec 0.1855632E-01 Delta_et -0.2567704E+00 Pxc 0.7571274E+01 Qxc -0.5337594E+01 3,-1 53 3 -1 -3.208367 -1.942376 -0.575228 Rho 0.2279661E+00 |GRAD(Rho)| 0.8559303E-15 GRAD(Rho)x -0.1794897E-15 GRAD(Rho)y -0.4935288E-15 GRAD(Rho)z -0.6758916E-15 Laplacian 0.8468758E+00 (-1/4)Del**2(Rho)) -0.2117189E+00 Diamond 0.2804558E+01 Metallicity 0.6922199E+01 Ellipticity 0.2118160E-01 Gb(Abramov) 0.3854061E+00 Vb(Abramov) -0.5590932E+00 Hb(Abramov) -0.1736871E+00 Ex_ueg -0.1028519E+00 Ec_ueg -0.1361122E-01 Delta_ex -0.1008966E+00 Delta_ec 0.1888222E-01 Delta_et -0.2605477E+00 Pxc 0.7556406E+01 Qxc -0.5343472E+01 3,-1 54 3 -1 0.283339 -0.122558 1.802903 Rho 0.1890957E+00 |GRAD(Rho)| 0.3663922E-15 GRAD(Rho)x -0.1078621E-15 GRAD(Rho)y 0.1476016E-15 GRAD(Rho)z -0.3175261E-15 Laplacian 0.5387111E+00 (-1/4)Del**2(Rho)) -0.1346778E+00 Diamond 0.1657043E+01 Metallicity 0.7968809E+01 Ellipticity 0.9538860E-01 Gb(Abramov) 0.2686554E+00 Vb(Abramov) -0.4026331E+00 Hb(Abramov) -0.1339777E+00 Ex_ueg -0.8016054E-01 Ec_ueg -0.1099163E-01 Delta_ex -0.6286915E-01 Delta_ec 0.1568713E-01 Delta_et -0.2235744E+00 Pxc 0.7292869E+01 Qxc -0.4007691E+01 3,-1 55 3 -1 -0.547865 0.152818 1.246835 Rho 0.2132900E+00 |GRAD(Rho)| 0.2468420E-15 GRAD(Rho)x 0.2440044E-15 GRAD(Rho)y 0.2103165E-16 GRAD(Rho)z 0.3082990E-16 Laplacian 0.8284400E+00 (-1/4)Del**2(Rho)) -0.2071100E+00 Diamond 0.2778627E+01 Metallicity 0.6333392E+01 Ellipticity 0.1342962E-01 Gb(Abramov) 0.3566915E+00 Vb(Abramov) -0.5062729E+00 Hb(Abramov) -0.1495815E+00 Ex_ueg -0.9411940E-01 Ec_ueg -0.1261231E-01 Delta_ex -0.9854803E-01 Delta_ec 0.2156433E-01 Delta_et -0.3069400E+00 Pxc 0.7462505E+01 Qxc -0.4569955E+01 3,-1 56 3 -1 1.266538 3.195249 -0.670013 Rho 0.2361730E+00 |GRAD(Rho)| 0.8331152E-15 GRAD(Rho)x 0.3113558E-15 GRAD(Rho)y 0.7710846E-15 GRAD(Rho)z 0.5066612E-16 Laplacian 0.8242656E+00 (-1/4)Del**2(Rho)) -0.2060664E+00 Diamond 0.2898252E+01 Metallicity 0.7543908E+01 Ellipticity 0.1414955E-01 Gb(Abramov) 0.3964686E+00 Vb(Abramov) -0.5868708E+00 Hb(Abramov) -0.1904022E+00 Ex_ueg -0.1078182E+00 Ec_ueg -0.1417497E-01 Delta_ex -0.9938283E-01 Delta_ec 0.1867324E-01 Delta_et -0.2601413E+00 Pxc 0.7606241E+01 Qxc -0.5322206E+01 3,-1 57 3 -1 1.094812 2.090101 -1.652925 Rho 0.2286179E+00 |GRAD(Rho)| 0.8199679E-13 GRAD(Rho)x -0.3326356E-14 GRAD(Rho)y 0.2184384E-13 GRAD(Rho)z 0.7896364E-13 Laplacian 0.8394130E+00 (-1/4)Del**2(Rho)) -0.2098533E+00 Diamond 0.2803896E+01 Metallicity 0.7017048E+01 Ellipticity 0.3258467E-01 Gb(Abramov) 0.3853272E+00 Vb(Abramov) -0.5608012E+00 Hb(Abramov) -0.1754740E+00 Ex_ueg -0.1032441E+00 Ec_ueg -0.1365585E-01 Delta_ex -0.1001640E+00 Delta_ec 0.1884721E-01 Delta_et -0.2607109E+00 Pxc 0.7560432E+01 Qxc -0.5314528E+01 3,-1 58 3 -1 3.200875 -0.532588 0.955752 Rho 0.2133767E+00 |GRAD(Rho)| 0.2068864E-13 GRAD(Rho)x 0.1509642E-13 GRAD(Rho)y 0.1977110E-14 GRAD(Rho)z -0.1400746E-13 Laplacian 0.7668006E+00 (-1/4)Del**2(Rho)) -0.1917002E+00 Diamond 0.2367069E+01 Metallicity 0.6847139E+01 Ellipticity 0.1682731E-01 Gb(Abramov) 0.3465664E+00 Vb(Abramov) -0.5014326E+00 Hb(Abramov) -0.1548662E+00 Ex_ueg -0.9417041E-01 Ec_ueg -0.1261817E-01 Delta_ex -0.8994187E-01 Delta_ec 0.1766684E-01 Delta_et -0.2438440E+00 Pxc 0.7463079E+01 Qxc -0.5090999E+01 3,-1 59 3 -1 0.350869 -0.082097 0.774576 Rho 0.1870530E+00 |GRAD(Rho)| 0.3367115E-14 GRAD(Rho)x -0.1416678E-14 GRAD(Rho)y 0.1652114E-14 GRAD(Rho)z 0.2569243E-14 Laplacian 0.5786471E+00 (-1/4)Del**2(Rho)) -0.1446618E+00 Diamond 0.1678300E+01 Metallicity 0.7285740E+01 Ellipticity 0.2938514E-01 Gb(Abramov) 0.2721025E+00 Vb(Abramov) -0.3995433E+00 Hb(Abramov) -0.1274408E+00 Ex_ueg -0.7900802E-01 Ec_ueg -0.1085630E-01 Delta_ex -0.6676883E-01 Delta_ec 0.1585430E-01 Delta_et -0.2229005E+00 Pxc 0.7277618E+01 Qxc -0.4211402E+01 3,-1 60 3 -1 0.295034 0.781100 1.278181 Rho 0.2068898E+00 |GRAD(Rho)| 0.8455279E-16 GRAD(Rho)x 0.5674083E-16 GRAD(Rho)y -0.5950068E-16 GRAD(Rho)z -0.1973124E-16 Laplacian 0.7424973E+00 (-1/4)Del**2(Rho)) -0.1856243E+00 Diamond 0.2397865E+01 Metallicity 0.6716609E+01 Ellipticity 0.4648566E-01 Gb(Abramov) 0.3315439E+00 Vb(Abramov) -0.4774634E+00 Hb(Abramov) -0.1459195E+00 Ex_ueg -0.9037267E-01 Ec_ueg -0.1218041E-01 Delta_ex -0.8763195E-01 Delta_ec 0.1944795E-01 Delta_et -0.2757682E+00 Pxc 0.7419512E+01 Qxc -0.4505973E+01 3,-1 61 3 -1 -3.166947 -1.746850 0.879719 Rho 0.2332712E+00 |GRAD(Rho)| 0.1893273E-10 GRAD(Rho)x 0.8211951E-11 GRAD(Rho)y 0.5620026E-11 GRAD(Rho)z -0.1610676E-10 Laplacian 0.8068127E+00 (-1/4)Del**2(Rho)) -0.2017032E+00 Diamond 0.2802977E+01 Metallicity 0.7549920E+01 Ellipticity 0.6502177E-03 Gb(Abramov) 0.3882759E+00 Vb(Abramov) -0.5748486E+00 Hb(Abramov) -0.1865727E+00 Ex_ueg -0.1060555E+00 Ec_ueg -0.1397521E-01 Delta_ex -0.9701085E-01 Delta_ec 0.1842234E-01 Delta_et -0.2568204E+00 Pxc 0.7588831E+01 Qxc -0.5265934E+01 3,-1 62 3 -1 0.978693 -3.275638 -0.325724 Rho 0.2320711E+00 |GRAD(Rho)| 0.4985080E-13 GRAD(Rho)x -0.1310128E-13 GRAD(Rho)y 0.4242890E-13 GRAD(Rho)z -0.2265497E-13 Laplacian 0.8248568E+00 (-1/4)Del**2(Rho)) -0.2062142E+00 Diamond 0.2831777E+01 Metallicity 0.7321552E+01 Ellipticity 0.3144238E-01 Gb(Abramov) 0.3891108E+00 Vb(Abramov) -0.5720074E+00 Hb(Abramov) -0.1828966E+00 Ex_ueg -0.1053287E+00 Ec_ueg -0.1389274E-01 Delta_ex -0.9895799E-01 Delta_ec 0.1870180E-01 Delta_et -0.2599826E+00 Pxc 0.7581564E+01 Qxc -0.5291363E+01 3,-1 63 3 -1 1.337383 -0.660182 2.525904 Rho 0.3055519E+00 |GRAD(Rho)| 0.7812485E-15 GRAD(Rho)x -0.5742816E-15 GRAD(Rho)y 0.1251906E-15 GRAD(Rho)z -0.5146623E-15 Laplacian -0.1566375E+01 (-1/4)Del**2(Rho)) 0.3915938E+00 Diamond 0.5267180E+01 Metallicity -0.6098067E+01 Ellipticity 0.8815610E-02 Gb(Abramov) 0.1369317E+00 Vb(Abramov) -0.6654573E+00 Hb(Abramov) -0.5285255E+00 Ex_ueg -0.1519958E+00 Ec_ueg -0.1908834E-01 Delta_ex 0.1528340E+00 Delta_ec 0.5526530E-01 Delta_et -0.1285002E+01 Pxc 0.7962755E+01 Qxc 0.2765460E+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 42 62 38 45 46 37 41 49 56 40 57 39 29 28 55 50 35 61 53 27 51 43 58 47 33 34 52 59 54 60 63 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 1.734101 1.730710 1.939151 1.729343 2.162061 2.018781 1.999312 1.884131 1.723655 1.981789 1.736178 2.175150 2.335122 2.638540 1.533507 1.914161 1.951306 1.728986 1.736126 1.735006 1.878608 1.914699 1.762705 1.730584 2.534531 1.887576 1.732266 1.593635 1.596979 1.551361 1.009770 1.734148 1.730736 1.939654 1.729399 2.163369 2.019855 2.000351 1.884609 1.723740 1.982388 1.736241 2.176874 2.336995 2.639939 1.533697 1.914724 1.952096 1.729066 1.736137 1.735050 1.879017 1.915316 1.762797 1.741716 2.535325 1.888008 1.732288 1.594037 1.597488 1.551460 1.010001 21 21 24 22 25 24 23 23 21 23 21 25 27 29 21 23 23 21 21 21 23 23 21 23 29 27 21 19 21 19 20 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 P O O O O O O O O O O H -0.7311 2.2079 -0.9419 2.1645 -0.6916 -0.9494 -0.6852 2.2303 -0.7203 2.2605 -0.7972 2.2601 -0.9534 -0.6940 2.0176 -0.9570 -0.9626 -1.0324 -0.7049 -0.6984 -0.9356 -0.6824 -0.7138 -0.7153 -0.8971 0.3229 1.9798 1.9942 1.9431 2.0187 1.9811 1.9035 1.9831 1.9792 1.9781 1.9499 1.9735 1.9460 1.9344 1.9813 2.5647 1.9354 1.9439 1.9003 1.9806 1.9763 1.9471 1.9785 1.8675 1.9790 1.9132 0.5305 4.7183 6.1243 4.9711 6.1314 4.6764 5.0072 4.6671 6.1174 4.7093 6.1249 4.7915 6.1303 4.9924 4.6785 7.5954 4.9957 4.9898 5.0922 4.6904 4.6893 4.9592 4.6708 4.8026 4.7031 4.9430 0.1466 0.0330 3.6736 0.0277 3.6853 0.0341 0.0386 0.0350 3.6731 0.0329 3.6647 0.0322 3.6636 0.0267 0.0342 0.8223 0.0259 0.0288 0.0399 0.0340 0.0327 0.0293 0.0331 0.0437 0.0332 0.0410 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 P O O O O O O O O O O H -1.001559 3.109303 -1.204397 3.120247 -0.971359 -1.051456 -0.956570 3.115726 -0.997253 3.104688 -0.972592 3.097785 -1.230895 -0.971326 2.001645 -1.235815 -1.214996 -1.145507 -0.977219 -0.978030 -1.187381 -0.968526 -0.557912 -0.992405 -1.012629 0.078432 -0.761884 2.333239 -0.959427 2.357098 -0.729070 -0.873526 -0.696461 2.338394 -0.761244 2.329441 -0.777524 2.317945 -0.949864 -0.724013 1.579986 -0.975207 -0.970611 -0.994725 -0.722642 -0.754216 -0.961706 -0.746388 -0.631000 -0.744620 -0.861914 0.339938 -0.781794 2.502296 -1.030012 2.477290 -0.761364 -0.881264 -0.691573 2.465210 -0.752103 2.421682 -0.854050 2.344131 -1.111148 -0.738729 1.692983 -1.087296 -1.060359 -0.976842 -0.738885 -0.746077 -1.022345 -0.772346 -0.714273 -0.712761 -0.922929 0.452558 2.61129263 -0.20035043 1.59246456 3.06511547 -29.58557857 5.51754248 5.71652177 -9.46381262 -0.89991244 39.04939119 -159.6695 196.6213 -77.9395 -165.5551 -5.7419 -212.2847 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 0 Feb21-2023 18:55:49 Nodes: 1 Procs: 1 Feb21-2023 18:55:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Feb21-2023 18:55:51 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb21-2023 18:55:52 Nodes: 1 Procs: 1 Feb21-2023 18:55:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb21-2023 18:55:54 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -6.84797278 -7.22343396 -7.56558903 -7.67386114 -7.72832027 -7.74906996 -7.77227200 -7.78023215 -7.78371626 -7.78804818 -7.78941094 -7.79043616 -7.79165394 -7.79216312 -7.79249817 -7.79279681 -7.79285998 -7.79304159 -7.79308938 -7.79315807 -7.79332491 -7.79346006 -7.79365180 -7.79344954 -7.79397045 -7.79447603 -7.79492097 -7.79511809 -7.79528154 -7.79547540 -7.79569887 -7.79577674 -7.79597964 -7.79601586 -7.79604758 -7.79607500 -7.79607643 -7.79607394 -7.79605853 -7.79595024 -7.79598144 -7.79603169 -7.79609962 -7.79613769 -7.79617322 -7.79619987 -7.79621263 -7.79620328 -7.79618773 -7.79616102 -7.79623444 -7.79623358 -7.79627820 -7.79633570 -7.79640090 -7.79642751 -7.79655274 -7.79672182 -7.79685083 -7.79714489 -7.79722420 -7.79697438 -7.79759171 -7.79800903 -7.79812257 -7.79837893 -7.79841388 -7.79855151 -7.79881454 -7.79876895 -7.79879888 -7.79929513 -7.79945711 -7.79982698 -7.80019562 -7.80058527 -7.80073150 -7.80078528 -7.80080597 -7.80074429 -7.80076134 -7.80083405 -7.80086557 -7.80097009 -7.80106020 -7.80114321 -7.80117601 -7.80120712 -7.80123779 -7.80127079 -7.80132090 GEOMETRY CONVERGED