ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 02:27:46 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.66 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 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 02:27:47 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 1.35 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 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 0 Mar27-2024 02:27:47 Nodes: 1 Procs: 1 Mar27-2024 02:27:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 02:27:49 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 0 Mar27-2024 02:27:47 Nodes: 1 Procs: 1 Mar27-2024 02:27:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 02:27:49 Nodes: 1 Procs: 1 Mar27-2024 02:27:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 02:27:51 Phosphorus (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 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 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 0 Mar27-2024 02:27:47 Nodes: 1 Procs: 1 Mar27-2024 02:27:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 02:27:49 Nodes: 1 Procs: 1 Mar27-2024 02:27:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 02:27:51 Nodes: 1 Procs: 1 Mar27-2024 02:27:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 02:27:53 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1078.362361 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== 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 Mar27-2024 02:27:52 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar27-2024 02:27:50 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Mar27-2024 02:27:48 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar27-2024 02:27:46 1 1 Phosphorus TZP 1s 1 1 -7.00415456 0.46835728 0.00100000 F 0.15792870 0.00066667 F 0.46835728 0.15792870 0.12508668 0.01000000 F 0.05483463 0.00666667 F Cartesian 1078.362361 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0.4019818E+01 Ellipticity 0.1764949E-01 Gb(Abramov) 0.1586201E+00 Vb(Abramov) -0.1985691E+00 Hb(Abramov) -0.3994900E-01 Ex_ueg -0.4190349E-01 Ec_ueg -0.6319622E-02 Delta_ex -0.4793191E-01 Delta_ec 0.1280284E-01 Delta_et -0.1636377E+00 Pxc 0.6630697E+01 Qxc -0.3743849E+01 3,-1 27 3 -1 -2.679147 1.364144 -0.166336 Rho 0.1495747E+00 |GRAD(Rho)| 0.1931722E-13 GRAD(Rho)x -0.9771250E-14 GRAD(Rho)y 0.1599177E-13 GRAD(Rho)z -0.4684133E-14 Laplacian 0.6064166E+00 (-1/4)Del**2(Rho)) -0.1516041E+00 Diamond 0.1209565E+01 Metallicity 0.4789306E+01 Ellipticity 0.3832604E-01 Gb(Abramov) 0.2220825E+00 Vb(Abramov) -0.2925609E+00 Hb(Abramov) -0.7047838E-01 Ex_ueg -0.5864029E-01 Ec_ueg -0.8416297E-02 Delta_ex -0.6492646E-01 Delta_ec 0.1512648E-01 Delta_et -0.2006622E+00 Pxc 0.6967469E+01 Qxc -0.4292238E+01 3,-1 28 3 -1 -1.370725 1.767645 0.288303 Rho 0.4206396E-01 |GRAD(Rho)| 0.1237363E-12 GRAD(Rho)x 0.8537568E-13 GRAD(Rho)y -0.5491031E-13 GRAD(Rho)z -0.7075678E-13 Laplacian 0.1762511E+00 (-1/4)Del**2(Rho)) -0.4406278E-01 Diamond 0.7221901E-01 Metallicity 0.1989138E+01 Ellipticity 0.5348715E-01 Gb(Abramov) 0.4398300E-01 Vb(Abramov) -0.4390323E-01 Hb(Abramov) 0.7977093E-04 Ex_ueg -0.1080435E-01 Ec_ueg -0.1981139E-02 Delta_ex -0.1397954E-01 Delta_ec 0.5411383E-02 Delta_et -0.5453473E-01 Pxc 0.5453604E+01 Qxc -0.2583357E+01 3,-1 29 3 -1 -1.661293 2.809315 -0.352062 Rho 0.1417429E+00 |GRAD(Rho)| 0.8742831E-14 GRAD(Rho)x 0.1837397E-14 GRAD(Rho)y -0.5400953E-15 GRAD(Rho)z -0.8530496E-14 Laplacian 0.5344667E+00 (-1/4)Del**2(Rho)) -0.1336167E+00 Diamond 0.1014680E+01 Metallicity 0.4968148E+01 Ellipticity 0.5745770E-01 Gb(Abramov) 0.1997157E+00 Vb(Abramov) -0.2658147E+00 Hb(Abramov) -0.6609901E-01 Ex_ueg -0.5458249E-01 Ec_ueg -0.7917051E-02 Delta_ex -0.5663636E-01 Delta_ec 0.1380479E-01 Delta_et -0.1823915E+00 Pxc 0.6894295E+01 Qxc -0.4102661E+01 3,-1 30 3 -1 -0.127453 -3.035844 -0.136863 Rho 0.1619368E+00 |GRAD(Rho)| 0.2363869E-15 GRAD(Rho)x 0.1754781E-15 GRAD(Rho)y 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|GRAD(Rho)| 0.2150828E-16 GRAD(Rho)x -0.1997643E-16 GRAD(Rho)y 0.6965999E-17 GRAD(Rho)z 0.3876023E-17 Laplacian 0.7077004E-01 (-1/4)Del**2(Rho)) -0.1769251E-01 Diamond 0.3781310E-02 Metallicity 0.8918665E+00 Ellipticity -0.1377940E+01 Gb(Abramov) 0.1442490E-01 Vb(Abramov) -0.1115729E-01 Hb(Abramov) 0.3267611E-02 Ex_ueg -0.2740821E-02 Ec_ueg -0.6014572E-03 Delta_ex -0.3675734E-02 Delta_ec 0.8864036E-03 Delta_et -0.7040293E-02 Pxc 0.4556967E+01 Qxc -0.4146795E+01 3,+1 33 3 -1 1.625780 -2.812644 -0.414634 Rho 0.1550852E+00 |GRAD(Rho)| 0.2525081E-15 GRAD(Rho)x 0.2518331E-15 GRAD(Rho)y 0.1332213E-16 GRAD(Rho)z -0.1276648E-16 Laplacian 0.5927711E+00 (-1/4)Del**2(Rho)) -0.1481928E+00 Diamond 0.1260743E+01 Metallicity 0.5204073E+01 Ellipticity 0.6058437E-01 Gb(Abramov) 0.2273295E+00 Vb(Abramov) -0.3064663E+00 Hb(Abramov) -0.7913675E-01 Ex_ueg -0.6153830E-01 Ec_ueg -0.8769830E-02 Delta_ex -0.6428228E-01 Delta_ec 0.1509251E-01 Delta_et -0.2022546E+00 Pxc 0.7017046E+01 Qxc -0.4259216E+01 3,-1 34 3 -1 -3.075012 -1.814511 -0.347238 Rho 0.2318550E+00 |GRAD(Rho)| 0.3301482E-15 GRAD(Rho)x 0.1767792E-15 GRAD(Rho)y 0.2738153E-15 GRAD(Rho)z -0.5265157E-16 Laplacian 0.8043521E+00 (-1/4)Del**2(Rho)) -0.2010880E+00 Diamond 0.2765251E+01 Metallicity 0.7496546E+01 Ellipticity 0.2193818E-01 Gb(Abramov) 0.3853029E+00 Vb(Abramov) -0.5695178E+00 Hb(Abramov) -0.1842149E+00 Ex_ueg -0.1051979E+00 Ec_ueg -0.1387789E-01 Delta_ex -0.9651352E-01 Delta_ec 0.1831108E-01 Delta_et -0.2548274E+00 Pxc 0.7580251E+01 Qxc -0.5270770E+01 3,-1 35 3 +1 -1.558945 0.402577 0.356406 Rho 0.1228990E-01 |GRAD(Rho)| 0.1359194E-16 GRAD(Rho)x -0.1074715E-16 GRAD(Rho)y -0.4882298E-17 GRAD(Rho)z -0.6738147E-17 Laplacian 0.5550123E-01 (-1/4)Del**2(Rho)) -0.1387531E-01 Diamond 0.2125701E-02 Metallicity 0.8126271E+00 Ellipticity -0.1296104E+01 Gb(Abramov) 0.1112945E-01 Vb(Abramov) -0.8383587E-02 Hb(Abramov) 0.2745861E-02 Ex_ueg -0.2094674E-02 Ec_ueg -0.4729684E-03 Delta_ex -0.2697157E-02 Delta_ec 0.6343098E-03 Delta_et -0.4849395E-02 Pxc 0.4428781E+01 Qxc -0.4252113E+01 3,+1 36 3 -1 -0.094188 2.985099 -0.575833 Rho 0.1324661E+00 |GRAD(Rho)| 0.2440585E-15 GRAD(Rho)x 0.2419397E-15 GRAD(Rho)y -0.3039154E-16 GRAD(Rho)z 0.1029992E-16 Laplacian 0.5074070E+00 (-1/4)Del**2(Rho)) -0.1268517E+00 Diamond 0.8992762E+00 Metallicity 0.4674815E+01 Ellipticity 0.5483062E-01 Gb(Abramov) 0.1834026E+00 Vb(Abramov) -0.2399534E+00 Hb(Abramov) -0.5655081E-01 Ex_ueg -0.4987212E-01 Ec_ueg -0.7330724E-02 Delta_ex -0.5302475E-01 Delta_ec 0.1355727E-01 Delta_et -0.1777017E+00 Pxc 0.6803165E+01 Qxc -0.3911166E+01 3,-1 37 3 -1 -1.575407 -2.132187 -0.363210 Rho 0.1153520E+00 |GRAD(Rho)| 0.2047965E-15 GRAD(Rho)x -0.9118140E-16 GRAD(Rho)y -0.1833657E-15 GRAD(Rho)z -0.2137064E-17 Laplacian 0.4740790E+00 (-1/4)Del**2(Rho)) -0.1185197E+00 Diamond 0.7013157E+00 Metallicity 0.3973174E+01 Ellipticity 0.1627671E-01 Gb(Abramov) 0.1574964E+00 Vb(Abramov) -0.1964731E+00 Hb(Abramov) -0.3897668E-01 Ex_ueg -0.4147170E-01 Ec_ueg -0.6264057E-02 Delta_ex -0.4779165E-01 Delta_ec 0.1282566E-01 Delta_et -0.1637262E+00 Pxc 0.6620581E+01 Qxc -0.3726253E+01 3,-1 38 3 -1 1.579067 1.943748 -0.299340 Rho 0.1421462E+00 |GRAD(Rho)| 0.1499399E-12 GRAD(Rho)x 0.1193144E-13 GRAD(Rho)y -0.7930177E-13 GRAD(Rho)z 0.1266919E-12 Laplacian 0.5888587E+00 (-1/4)Del**2(Rho)) -0.1472147E+00 Diamond 0.1127348E+01 Metallicity 0.4530653E+01 Ellipticity 0.1477663E-01 Gb(Abramov) 0.2093062E+00 Vb(Abramov) -0.2713977E+00 Hb(Abramov) -0.6209154E-01 Ex_ueg -0.5478967E-01 Ec_ueg -0.7942668E-02 Delta_ex -0.6250317E-01 Delta_ec 0.1530582E-01 Delta_et -0.2025357E+00 Pxc 0.6898144E+01 Qxc -0.4083622E+01 3,-1 39 3 -1 2.490151 -1.519759 -0.710823 Rho 0.1283689E+00 |GRAD(Rho)| 0.4119637E-14 GRAD(Rho)x 0.1434989E-14 GRAD(Rho)y 0.3861562E-14 GRAD(Rho)z 0.2357123E-16 Laplacian 0.4946510E+00 (-1/4)Del**2(Rho)) -0.1236627E+00 Diamond 0.8430206E+00 Metallicity 0.4550724E+01 Ellipticity 0.5387424E-01 Gb(Abramov) 0.1762343E+00 Vb(Abramov) -0.2288059E+00 Hb(Abramov) -0.5257159E-01 Ex_ueg -0.4782607E-01 Ec_ueg -0.7073551E-02 Delta_ex -0.5128899E-01 Delta_ec 0.1328954E-01 Delta_et -0.1732389E+00 Pxc 0.6761253E+01 Qxc -0.3859351E+01 3,-1 40 3 -1 0.988575 -3.415091 0.950848 Rho 0.2384272E+00 |GRAD(Rho)| 0.3339572E-15 GRAD(Rho)x -0.1308632E-15 GRAD(Rho)y -0.5851981E-16 GRAD(Rho)z -0.3016250E-15 Laplacian 0.8516065E+00 (-1/4)Del**2(Rho)) -0.2129016E+00 Diamond 0.3005354E+01 Metallicity 0.7418232E+01 Ellipticity 0.1738516E-02 Gb(Abramov) 0.4051600E+00 Vb(Abramov) -0.5974184E+00 Hb(Abramov) -0.1922584E+00 Ex_ueg -0.1091925E+00 Ec_ueg -0.1433046E-01 Delta_ex -0.1028073E+00 Delta_ec 0.1901432E-01 Delta_et -0.2640435E+00 Pxc 0.7619609E+01 Qxc -0.5406834E+01 3,-1 41 3 -1 0.859630 -2.054977 0.236336 Rho 0.4757929E-01 |GRAD(Rho)| 0.1077517E-15 GRAD(Rho)x 0.3574148E-17 GRAD(Rho)y 0.1061722E-15 GRAD(Rho)z 0.1803079E-16 Laplacian 0.1934730E+00 (-1/4)Del**2(Rho)) -0.4836825E-01 Diamond 0.9096304E-01 Metallicity 0.2225134E+01 Ellipticity 0.3618210E-01 Gb(Abramov) 0.5018314E-01 Vb(Abramov) -0.5199802E-01 Hb(Abramov) -0.1814888E-02 Ex_ueg -0.1273334E-01 Ec_ueg -0.2281509E-02 Delta_ex -0.1569491E-01 Delta_ec 0.5708040E-02 Delta_et -0.5939797E-01 Pxc 0.5581104E+01 Qxc -0.2749614E+01 3,-1 42 3 -1 -2.118056 -1.287584 -1.389962 Rho 0.2264603E+00 |GRAD(Rho)| 0.3595647E-10 GRAD(Rho)x 0.6123220E-11 GRAD(Rho)y 0.2871406E-11 GRAD(Rho)z -0.3531471E-10 Laplacian 0.8176813E+00 (-1/4)Del**2(Rho)) -0.2044203E+00 Diamond 0.2716535E+01 Metallicity 0.7090594E+01 Ellipticity 0.3555621E-01 Gb(Abramov) 0.3778571E+00 Vb(Abramov) -0.5512940E+00 Hb(Abramov) -0.1734368E+00 Ex_ueg -0.1019470E+00 Ec_ueg -0.1350818E-01 Delta_ex -0.9742431E-01 Delta_ec 0.1857611E-01 Delta_et -0.2575229E+00 Pxc 0.7547060E+01 Qxc -0.5244602E+01 3,-1 43 3 -1 -1.791753 -1.067023 0.463943 Rho 0.9298587E-01 |GRAD(Rho)| 0.3428439E-12 GRAD(Rho)x -0.3396734E-12 GRAD(Rho)y 0.3179091E-13 GRAD(Rho)z 0.3395999E-13 Laplacian 0.3575508E+00 (-1/4)Del**2(Rho)) -0.8938771E-01 Diamond 0.4008873E+00 Metallicity 0.3678214E+01 Ellipticity 0.1343536E-01 Gb(Abramov) 0.1143897E+00 Vb(Abramov) -0.1393916E+00 Hb(Abramov) -0.2500195E-01 Ex_ueg -0.3111294E-01 Ec_ueg -0.4902157E-02 Delta_ex -0.3414083E-01 Delta_ec 0.9913282E-02 Delta_et -0.1211059E+00 Pxc 0.6346785E+01 Qxc -0.3443948E+01 3,-1 44 3 -1 1.161881 2.921213 -1.335980 Rho 0.2375055E+00 |GRAD(Rho)| 0.3769162E-15 GRAD(Rho)x -0.1947227E-15 GRAD(Rho)y 0.1788934E-16 GRAD(Rho)z 0.3222249E-15 Laplacian 0.8759457E+00 (-1/4)Del**2(Rho)) -0.2189864E+00 Diamond 0.3059975E+01 Metallicity 0.7165704E+01 Ellipticity 0.3013129E-01 Gb(Abramov) 0.4075229E+00 Vb(Abramov) -0.5960594E+00 Hb(Abramov) -0.1885365E+00 Ex_ueg -0.1086301E+00 Ec_ueg -0.1426685E-01 Delta_ex -0.1055477E+00 Delta_ec 0.1941718E-01 Delta_et -0.2688925E+00 Pxc 0.7614160E+01 Qxc -0.5435787E+01 3,-1 45 3 -1 1.235500 3.385837 0.112924 Rho 0.2416664E+00 |GRAD(Rho)| 0.7894754E-15 GRAD(Rho)x 0.2355429E-15 GRAD(Rho)y 0.6610381E-15 GRAD(Rho)z 0.3616898E-15 Laplacian 0.8585764E+00 (-1/4)Del**2(Rho)) -0.2146441E+00 Diamond 0.3078797E+01 Metallicity 0.7525375E+01 Ellipticity 0.1881819E-01 Gb(Abramov) 0.4123089E+00 Vb(Abramov) -0.6099738E+00 Hb(Abramov) -0.1976649E+00 Ex_ueg -0.1111749E+00 Ec_ueg -0.1455439E-01 Delta_ex -0.1040101E+00 Delta_ec 0.1908651E-01 Delta_et -0.2651494E+00 Pxc 0.7638586E+01 Qxc -0.5449404E+01 3,-1 46 3 -1 1.771622 -0.695046 -0.072061 Rho 0.8990443E-01 |GRAD(Rho)| 0.2751761E-10 GRAD(Rho)x -0.2336211E-10 GRAD(Rho)y -0.4917559E-11 GRAD(Rho)z 0.1368386E-10 Laplacian 0.3655989E+00 (-1/4)Del**2(Rho)) -0.9139974E-01 Diamond 0.3949769E+00 Metallicity 0.3400766E+01 Ellipticity 0.9190035E-01 Gb(Abramov) 0.1127380E+00 Vb(Abramov) -0.1340763E+00 Hb(Abramov) -0.2133827E-01 Ex_ueg -0.2974586E-01 Ec_ueg -0.4717670E-02 Delta_ex -0.3466630E-01 Delta_ec 0.1026080E-01 Delta_et -0.1245357E+00 Pxc 0.6305201E+01 Qxc -0.3378518E+01 3,-1 47 3 -1 0.351091 -0.386745 0.985116 Rho 0.1768736E+00 |GRAD(Rho)| 0.2567792E-15 GRAD(Rho)x -0.1421233E-15 GRAD(Rho)y 0.1391247E-15 GRAD(Rho)z 0.1624218E-15 Laplacian 0.4942067E+00 (-1/4)Del**2(Rho)) -0.1235517E+00 Diamond 0.1368072E+01 Metallicity 0.7770990E+01 Ellipticity 0.2804073E-01 Gb(Abramov) 0.2423876E+00 Vb(Abramov) -0.3612235E+00 Hb(Abramov) -0.1188359E+00 Ex_ueg -0.7332789E-01 Ec_ueg -0.1018547E-01 Delta_ex -0.5646995E-01 Delta_ec 0.1412736E-01 Delta_et -0.1980823E+00 Pxc 0.7199262E+01 Qxc -0.3997206E+01 3,-1 48 3 +1 1.397553 -1.908299 -0.093276 Rho 0.3503852E-01 |GRAD(Rho)| 0.6828431E-16 GRAD(Rho)x 0.5104403E-17 GRAD(Rho)y 0.6730157E-16 GRAD(Rho)z 0.1035335E-16 Laplacian 0.1461928E+00 (-1/4)Del**2(Rho)) -0.3654821E-01 Diamond 0.2620289E-01 Metallicity 0.1768466E+01 Ellipticity -0.2600929E+01 Gb(Abramov) 0.3513785E-01 Vb(Abramov) -0.3372749E-01 Hb(Abramov) 0.1410358E-02 Ex_ueg -0.8467973E-02 Ec_ueg -0.1606310E-02 Delta_ex -0.9665774E-02 Delta_ec 0.1955976E-02 Delta_et -0.1867460E-01 Pxc 0.5271693E+01 Qxc -0.4941663E+01 3,+1 49 3 -1 2.883070 -0.357315 -1.546373 Rho 0.2394107E+00 |GRAD(Rho)| 0.6565938E-15 GRAD(Rho)x -0.1652731E-15 GRAD(Rho)y -0.1558541E-17 GRAD(Rho)z 0.6354509E-15 Laplacian 0.8709838E+00 (-1/4)Del**2(Rho)) -0.2177459E+00 Diamond 0.3080527E+01 Metallicity 0.7303132E+01 Ellipticity 0.2937130E-01 Gb(Abramov) 0.4102019E+00 Vb(Abramov) -0.6026578E+00 Hb(Abramov) -0.1924559E+00 Ex_ueg -0.1097935E+00 Ec_ueg -0.1439839E-01 Delta_ex -0.1052142E+00 Delta_ec 0.1934258E-01 Delta_et -0.2682922E+00 Pxc 0.7625400E+01 Qxc -0.5439512E+01 3,-1 50 3 -1 3.548950 -0.547162 -0.184988 Rho 0.2413614E+00 |GRAD(Rho)| 0.1104913E-10 GRAD(Rho)x 0.9745782E-11 GRAD(Rho)y -0.5955768E-12 GRAD(Rho)z 0.5171867E-11 Laplacian 0.8626434E+00 (-1/4)Del**2(Rho)) -0.2156608E+00 Diamond 0.3086681E+01 Metallicity 0.7474148E+01 Ellipticity 0.2347585E-01 Gb(Abramov) 0.4124207E+00 Vb(Abramov) -0.6091807E+00 Hb(Abramov) -0.1967599E+00 Ex_ueg -0.1109879E+00 Ec_ueg -0.1453328E-01 Delta_ex -0.1044578E+00 Delta_ec 0.1916522E-01 Delta_et -0.2661474E+00 Pxc 0.7636811E+01 Qxc -0.5450383E+01 3,-1 51 3 -1 -2.555368 2.488840 0.942191 Rho 0.2272978E+00 |GRAD(Rho)| 0.1017296E-14 GRAD(Rho)x -0.5121500E-16 GRAD(Rho)y 0.1274344E-15 GRAD(Rho)z 0.1007983E-14 Laplacian 0.8001005E+00 (-1/4)Del**2(Rho)) -0.2000251E+00 Diamond 0.2685747E+01 Metallicity 0.7291115E+01 Ellipticity 0.2628882E-02 Gb(Abramov) 0.3764178E+00 Vb(Abramov) -0.5528105E+00 Hb(Abramov) -0.1763927E+00 Ex_ueg -0.1024500E+00 Ec_ueg -0.1356547E-01 Delta_ex -0.9551117E-01 Delta_ec 0.1831879E-01 Delta_et -0.2546627E+00 Pxc 0.7552266E+01 Qxc -0.5213837E+01 3,-1 52 3 -1 -3.165197 2.775497 -0.371399 Rho 0.2246719E+00 |GRAD(Rho)| 0.6867064E-15 GRAD(Rho)x -0.3864097E-15 GRAD(Rho)y 0.4835542E-15 GRAD(Rho)z -0.2973696E-15 Laplacian 0.8265989E+00 (-1/4)Del**2(Rho)) -0.2066497E+00 Diamond 0.2691396E+01 Metallicity 0.6922021E+01 Ellipticity 0.1750399E-01 Gb(Abramov) 0.3761721E+00 Vb(Abramov) -0.5456945E+00 Hb(Abramov) -0.1695224E+00 Ex_ueg -0.1008750E+00 Ec_ueg -0.1338597E-01 Delta_ex -0.9811809E-01 Delta_ec 0.1852358E-01 Delta_et -0.2554880E+00 Pxc 0.7535876E+01 Qxc -0.5296929E+01 3,-1 53 3 +1 -1.019658 2.163999 0.005702 Rho 0.3216487E-01 |GRAD(Rho)| 0.2227439E-15 GRAD(Rho)x -0.2153385E-15 GRAD(Rho)y 0.5306294E-16 GRAD(Rho)z -0.2070017E-16 Laplacian 0.1364297E+00 (-1/4)Del**2(Rho)) -0.3410741E-01 Diamond 0.2078933E-01 Metallicity 0.1643138E+01 Ellipticity -0.2109519E+01 Gb(Abramov) 0.3207880E-01 Vb(Abramov) -0.3005020E-01 Hb(Abramov) 0.2028608E-02 Ex_ueg -0.7554877E-02 Ec_ueg -0.1455805E-02 Delta_ex -0.8734517E-02 Delta_ec 0.1696843E-02 Delta_et -0.1592554E-01 Pxc 0.5189485E+01 Qxc -0.5147510E+01 3,+1 54 3 -1 -0.147040 0.492162 1.026570 Rho 0.1815397E+00 |GRAD(Rho)| 0.6710661E-11 GRAD(Rho)x -0.4666090E-11 GRAD(Rho)y -0.4736464E-11 GRAD(Rho)z 0.9091135E-12 Laplacian 0.5362105E+00 (-1/4)Del**2(Rho)) -0.1340526E+00 Diamond 0.1526206E+01 Metallicity 0.7479922E+01 Ellipticity 0.2458563E-01 Gb(Abramov) 0.2564856E+00 Vb(Abramov) -0.3789186E+00 Hb(Abramov) -0.1224330E+00 Ex_ueg -0.7591840E-01 Ec_ueg -0.1049223E-01 Delta_ex -0.6161838E-01 Delta_ec 0.1515823E-01 Delta_et -0.2131779E+00 Pxc 0.7235676E+01 Qxc -0.4065013E+01 3,-1 55 3 -1 0.893567 -4.136310 -0.357721 Rho 0.2362048E+00 |GRAD(Rho)| 0.3799981E-13 GRAD(Rho)x -0.2307392E-14 GRAD(Rho)y 0.3499577E-13 GRAD(Rho)z 0.1462730E-13 Laplacian 0.8787980E+00 (-1/4)Del**2(Rho)) -0.2196995E+00 Diamond 0.3029013E+01 Metallicity 0.7077369E+01 Ellipticity 0.1859451E-01 Gb(Abramov) 0.4056154E+00 Vb(Abramov) -0.5915314E+00 Hb(Abramov) -0.1859159E+00 Ex_ueg -0.1078375E+00 Ec_ueg -0.1417715E-01 Delta_ex -0.1056273E+00 Delta_ec 0.1931098E-01 Delta_et -0.2664969E+00 Pxc 0.7606430E+01 Qxc -0.5469805E+01 3,-1 56 3 -1 2.421630 0.454257 -0.379733 Rho 0.1436973E+00 |GRAD(Rho)| 0.7111408E-16 GRAD(Rho)x -0.4109804E-16 GRAD(Rho)y -0.4046785E-16 GRAD(Rho)z -0.4159948E-16 Laplacian 0.5976720E+00 (-1/4)Del**2(Rho)) -0.1494180E+00 Diamond 0.1157127E+01 Metallicity 0.4545321E+01 Ellipticity 0.1516891E-01 Gb(Abramov) 0.2128041E+00 Vb(Abramov) -0.2761902E+00 Hb(Abramov) -0.6338613E-01 Ex_ueg -0.5558827E-01 Ec_ueg -0.8041278E-02 Delta_ex -0.6358438E-01 Delta_ec 0.1545414E-01 Delta_et -0.2047461E+00 Pxc 0.6912865E+01 Qxc -0.4114390E+01 3,-1 57 3 -1 0.276039 1.944682 0.065423 Rho 0.8948489E-01 |GRAD(Rho)| 0.6253202E-16 GRAD(Rho)x 0.4076600E-16 GRAD(Rho)y 0.4731526E-16 GRAD(Rho)z 0.3106917E-17 Laplacian 0.3676071E+00 (-1/4)Del**2(Rho)) -0.9190177E-01 Diamond 0.3959552E+00 Metallicity 0.3355924E+01 Ellipticity 0.8805294E-01 Gb(Abramov) 0.1126704E+00 Vb(Abramov) -0.1334391E+00 Hb(Abramov) -0.2076864E-01 Ex_ueg -0.2956093E-01 Ec_ueg -0.4692616E-02 Delta_ex -0.3483996E-01 Delta_ec 0.1036466E-01 Delta_et -0.1257113E+00 Pxc 0.6299456E+01 Qxc -0.3361419E+01 3,-1 58 3 -1 -0.587332 -0.358431 1.355161 Rho 0.1953699E+00 |GRAD(Rho)| 0.2686102E-15 GRAD(Rho)x -0.2252525E-15 GRAD(Rho)y 0.1411524E-15 GRAD(Rho)z -0.3858478E-16 Laplacian 0.6502830E+00 (-1/4)Del**2(Rho)) -0.1625707E+00 Diamond 0.1993580E+01 Metallicity 0.6970652E+01 Ellipticity 0.4592615E-01 Gb(Abramov) 0.2972512E+00 Vb(Abramov) -0.4319316E+00 Hb(Abramov) -0.1346804E+00 Ex_ueg -0.8372628E-01 Ec_ueg -0.1140877E-01 Delta_ex -0.7589039E-01 Delta_ec 0.1770208E-01 Delta_et -0.2505471E+00 Pxc 0.7338768E+01 Qxc -0.4287090E+01 3,-1 59 3 -1 0.193973 0.063056 1.933435 Rho 0.2308290E+00 |GRAD(Rho)| 0.1333263E-15 GRAD(Rho)x -0.5440448E-16 GRAD(Rho)y 0.8514269E-17 GRAD(Rho)z 0.1214231E-15 Laplacian 0.1059957E+01 (-1/4)Del**2(Rho)) -0.2649892E+00 Diamond 0.3693736E+01 Metallicity 0.5646884E+01 Ellipticity 0.3315496E-02 Gb(Abramov) 0.4260534E+00 Vb(Abramov) -0.5871175E+00 Hb(Abramov) -0.1610641E+00 Ex_ueg -0.1045776E+00 Ec_ueg -0.1380745E-01 Delta_ex -0.1274249E+00 Delta_ec 0.2485299E-01 Delta_et -0.3486392E+00 Pxc 0.7574000E+01 Qxc -0.5127143E+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 51 40 30 55 41 33 38 56 45 36 44 57 43 58 37 26 34 42 52 29 27 28 50 46 39 49 47 59 54 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.738912 1.746942 1.882818 1.748972 2.385920 1.910763 1.932800 1.928196 1.741590 1.974058 1.748029 2.122152 2.096986 1.573214 1.992287 1.989666 1.731273 1.740480 1.741493 1.923094 1.889132 2.415529 1.742099 2.121490 1.986107 1.745211 1.616408 1.495267 1.604046 1.738961 1.746998 1.883256 1.748989 2.386801 1.911228 1.933343 1.928717 1.741644 1.974995 1.748043 2.123343 2.098652 1.573494 1.993156 1.990533 1.731347 1.740529 1.741527 1.923672 1.889625 2.416414 1.742130 2.122622 1.987097 1.745219 1.616612 1.495286 1.604282 21 23 23 21 27 23 23 23 25 23 20 25 25 20 23 23 21 21 22 23 23 27 21 25 23 20 21 21 21 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 O W O W O O O Mo O Mo O W O O P O O O O O O O O O O -0.7433 2.3928 -1.0058 2.3785 -0.8131 -0.9170 -0.7951 2.1410 -0.7350 2.2375 -0.7937 2.3844 -0.9665 -0.8085 1.9531 -0.9730 -0.9434 -1.0627 -0.7106 -0.7067 -1.0037 -0.7930 -0.8798 -0.7900 -1.0466 1.9764 2.0987 1.9283 2.1133 1.9648 1.9069 1.9654 2.0221 1.9729 1.9717 1.9655 2.1108 1.9322 1.9612 2.5720 1.9411 1.9358 1.8906 1.9794 1.9753 1.9384 1.9633 1.9122 1.9644 1.8899 4.7346 6.1114 5.0459 6.1181 4.8135 4.9709 4.7938 6.1503 4.7304 6.1188 4.7924 6.1165 5.0055 4.8130 7.6475 5.0008 4.9818 5.1336 4.6974 4.6992 5.0315 4.7951 4.9281 4.7904 5.1189 0.0323 3.3702 0.0317 3.3633 0.0348 0.0392 0.0358 3.6866 0.0317 3.6720 0.0357 3.3616 0.0288 0.0343 0.8274 0.0311 0.0258 0.0385 0.0338 0.0323 0.0338 0.0346 0.0395 0.0351 0.0378 0.0000 14.0269 0.0000 14.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0267 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 O W O W O O O Mo O Mo O W O O P O O O O O O O O O O -1.020318 2.425313 -0.979549 2.442485 -0.855874 -1.045097 -0.832468 3.122681 -1.016286 3.104713 -0.832638 2.440657 -1.081102 -0.854384 1.988678 -1.095332 -1.224827 -1.035817 -0.983580 -0.997504 -0.964285 -0.842365 -0.953635 -0.838039 -1.071423 -0.784965 1.928847 -0.746854 1.936376 -0.740777 -0.904215 -0.714831 2.350223 -0.794378 2.323219 -0.718774 1.930094 -0.849196 -0.743737 1.626545 -0.889333 -0.971340 -0.778857 -0.735193 -0.779679 -0.783917 -0.726850 -0.866752 -0.723200 -0.842456 -0.799746 2.024457 -0.858867 2.082601 -0.748870 -0.953989 -0.727519 2.487589 -0.784143 2.421799 -0.735299 2.077157 -0.940427 -0.739142 1.693886 -0.951813 -1.067717 -0.866309 -0.721561 -0.807643 -0.840060 -0.734850 -0.843145 -0.735409 -0.930983 -2.74921892 -0.15944670 -1.26504570 3.03050632 -8.66492805 16.18433901 4.40887656 -35.35194953 2.63791520 44.01687759 -173.1842 195.5665 -42.8564 -184.0501 -12.7771 -217.3013 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 Mar27-2024 02:27:46 Nodes: 1 Procs: 1 0 Mar27-2024 02:27:47 Nodes: 1 Procs: 1 Mar27-2024 02:27:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 02:27:49 Nodes: 1 Procs: 1 Mar27-2024 02:27:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 02:27:51 Nodes: 1 Procs: 1 Mar27-2024 02:27:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 02:27:53 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -7.00415456 -7.39162458 -7.71729488 -7.84804672 -7.91120465 -7.93306772 -7.95878042 -7.96406656 -7.97028911 -7.97362545 -7.97553955 -7.97670809 -7.97810719 -7.97875990 -7.97919765 -7.97953763 -7.97968988 -7.97976307 -7.97982237 -7.97988529 -7.97991713 -7.97995027 -7.97997351 -7.98001392 -7.98003883 -7.98005785 -7.98009701 -7.98013715 -7.98024767 -7.98034069 -7.98045508 -7.98051954 -7.98069084 -7.98100285 -7.98092567 -7.98050655 -7.98110319 -7.98126448 -7.98159866 -7.98203791 -7.98227074 -7.98251011 -7.98282026 -7.98301069 -7.98312802 -7.98336892 -7.98365256 -7.98424438 -7.98460717 -7.98470867 -7.98507606 -7.98516850 -7.98522413 -7.98526170 -7.98524811 -7.98520288 -7.98517167 -7.98513829 -7.98518959 -7.98513783 -7.98511420 -7.98520566 -7.98521704 -7.98526328 -7.98530097 -7.98529783 -7.98536184 -7.98545364 -7.98548817 -7.98554512 -7.98558290 -7.98564420 -7.98561105 -7.98562588 -7.98555540 -7.98559318 -7.98563391 -7.98564613 -7.98564252 -7.98564231 -7.98563646 -7.98563816 -7.98566837 -7.98567219 -7.98567735 GEOMETRY CONVERGED