ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:51:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.42 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 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:51:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.01 0.70 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 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:52:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 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 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Apr04-2024 17:52:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:52:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.41 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 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Apr04-2024 17:52:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr04-2024 17:52:02 Nodes: 1 Procs: 1 Apr04-2024 17:52:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:52:04 Hydrogen (TZP) 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 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Apr04-2024 17:52:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr04-2024 17:52:02 Nodes: 1 Procs: 1 Apr04-2024 17:52:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr04-2024 17:52:04 Nodes: 1 Procs: 1 Apr04-2024 17:52:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr04-2024 17:52:05 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 990.4623610000003 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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 Apr04-2024 17:52:04 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr04-2024 17:52:01 1 1 Molybdenum TZP 3d t21.W ADF 2019 Apr04-2024 17:52:03 1 1 Tungsten TZP 4d t21.P ADF 2019 Apr04-2024 17:52:00 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr04-2024 17:51:59 1 1 Hydrogen TZP 1 1 -6.93067597 0.45763751 0.00100000 F 0.15268458 0.00066667 F 0.45763751 0.15268458 0.12629283 0.01000000 F 0.05519417 0.00666667 F Cartesian 990.4623610000003 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0.505203 Rho 0.2444685E-01 |GRAD(Rho)| 0.1370120E-16 GRAD(Rho)x -0.1158352E-16 GRAD(Rho)y -0.5027591E-17 GRAD(Rho)z -0.5316799E-17 Laplacian 0.9576701E-01 (-1/4)Del**2(Rho)) -0.2394175E-01 Diamond 0.1779066E-01 Metallicity 0.1481729E+01 Ellipticity 0.3267638E+00 Gb(Abramov) 0.2187370E-01 Vb(Abramov) -0.1980564E-01 Hb(Abramov) 0.2068054E-02 Ex_ueg -0.5240212E-02 Ec_ueg -0.1060904E-02 Delta_ex -0.6552400E-02 Delta_ec 0.2752891E-02 Delta_et -0.2388826E-01 Pxc 0.4939383E+01 Qxc -0.2380189E+01 3,-1 32 3 +1 -0.810131 1.242518 0.297716 Rho 0.1195097E-01 |GRAD(Rho)| 0.9352418E-15 GRAD(Rho)x 0.7657799E-15 GRAD(Rho)y 0.2919557E-16 GRAD(Rho)z 0.5361027E-15 Laplacian 0.4833387E-01 (-1/4)Del**2(Rho)) -0.1208347E-01 Diamond 0.2277901E-02 Metallicity 0.8906360E+00 Ellipticity -0.1778757E+01 Gb(Abramov) 0.9849306E-02 Vb(Abramov) -0.7615146E-02 Hb(Abramov) 0.2234161E-02 Ex_ueg -0.2018007E-02 Ec_ueg -0.4573061E-03 Delta_ex -0.2475535E-02 Delta_ec 0.8099782E-03 Delta_et -0.5926774E-02 Pxc 0.4412814E+01 Qxc -0.3056298E+01 3,+1 33 3 -1 0.013674 2.272702 -0.748472 Rho 0.1280921E+00 |GRAD(Rho)| 0.3131322E-14 GRAD(Rho)x 0.3094638E-14 GRAD(Rho)y 0.2601304E-15 GRAD(Rho)z -0.4009070E-15 Laplacian 0.5362385E+00 (-1/4)Del**2(Rho)) -0.1340596E+00 Diamond 0.9110724E+00 Metallicity 0.4182723E+01 Ellipticity 0.2036602E-01 Gb(Abramov) 0.1828288E+00 Vb(Abramov) -0.2315980E+00 Hb(Abramov) -0.4876917E-01 Ex_ueg -0.4768863E-01 Ec_ueg -0.7056219E-02 Delta_ex -0.5556672E-01 Delta_ec 0.1440415E-01 Delta_et -0.1876825E+00 Pxc 0.6758383E+01 Qxc -0.3857689E+01 3,-1 34 3 -1 0.960535 -3.281359 -0.352732 Rho 0.2332302E+00 |GRAD(Rho)| 0.5310546E-15 GRAD(Rho)x 0.1292911E-16 GRAD(Rho)y 0.4939083E-15 GRAD(Rho)z -0.1946956E-15 Laplacian 0.8288256E+00 (-1/4)Del**2(Rho)) -0.2072064E+00 Diamond 0.2862766E+01 Metallicity 0.7347246E+01 Ellipticity 0.3203500E-01 Gb(Abramov) 0.3918703E+00 Vb(Abramov) -0.5765343E+00 Hb(Abramov) -0.1846639E+00 Ex_ueg -0.1060306E+00 Ec_ueg -0.1397239E-01 Delta_ex -0.9956422E-01 Delta_ec 0.1876720E-01 Delta_et -0.2609663E+00 Pxc 0.7588583E+01 Qxc -0.5305225E+01 3,-1 35 3 -1 1.715170 -2.101095 -0.846401 Rho 0.1122972E+00 |GRAD(Rho)| 0.2601067E-15 GRAD(Rho)x 0.2204386E-15 GRAD(Rho)y 0.1335026E-15 GRAD(Rho)z -0.3520438E-16 Laplacian 0.4278082E+00 (-1/4)Del**2(Rho)) -0.1069521E+00 Diamond 0.6152398E+00 Metallicity 0.4210294E+01 Ellipticity 0.4463439E-01 Gb(Abramov) 0.1463513E+00 Vb(Abramov) -0.1857505E+00 Hb(Abramov) -0.3939924E-01 Ex_ueg -0.4001386E-01 Ec_ueg -0.6075814E-02 Delta_ex -0.4289041E-01 Delta_ec 0.1171048E-01 Delta_et -0.1488584E+00 Pxc 0.6585761E+01 Qxc -0.3662567E+01 3,-1 36 3 +1 1.954539 -0.838961 -0.239732 Rho 0.2837757E-01 |GRAD(Rho)| 0.1433768E-15 GRAD(Rho)x 0.1430558E-15 GRAD(Rho)y -0.5280615E-17 GRAD(Rho)z -0.8003621E-17 Laplacian 0.1155261E+00 (-1/4)Del**2(Rho)) -0.2888152E-01 Diamond 0.1510222E-01 Metallicity 0.1574799E+01 Ellipticity -0.2173882E+01 Gb(Abramov) 0.2683478E-01 Vb(Abramov) -0.2478804E-01 Hb(Abramov) 0.2046741E-02 Ex_ueg -0.6392715E-02 Ec_ueg -0.1260228E-02 Delta_ex -0.7168524E-02 Delta_ec 0.1487344E-02 Delta_et -0.1360224E-01 Pxc 0.5072665E+01 Qxc -0.4819680E+01 3,+1 37 3 -1 2.054490 -0.671964 2.233914 Rho 0.4145838E-01 |GRAD(Rho)| 0.1115698E-15 GRAD(Rho)x 0.7940935E-16 GRAD(Rho)y 0.5814142E-17 GRAD(Rho)z -0.7815485E-16 Laplacian 0.1182145E+00 (-1/4)Del**2(Rho)) -0.2955364E-01 Diamond 0.7180752E-01 Metallicity 0.2894873E+01 Ellipticity 0.3440879E-01 Gb(Abramov) 0.3396143E-01 Vb(Abramov) -0.3836922E-01 Hb(Abramov) -0.4407790E-02 Ex_ueg -0.1059745E-01 Ec_ueg -0.1948471E-02 Delta_ex -0.1068808E-01 Delta_ec 0.6031749E-02 Delta_et -0.6087435E-01 Pxc 0.5438855E+01 Qxc -0.1771971E+01 3,-1 38 3 -1 3.013642 0.567444 -0.144146 Rho 0.1496932E+00 |GRAD(Rho)| 0.3090188E-11 GRAD(Rho)x -0.9568216E-12 GRAD(Rho)y 0.2873800E-11 GRAD(Rho)z -0.6123941E-12 Laplacian 0.5976477E+00 (-1/4)Del**2(Rho)) -0.1494119E+00 Diamond 0.1194342E+01 Metallicity 0.4865992E+01 Ellipticity 0.4554623E-01 Gb(Abramov) 0.2207808E+00 Vb(Abramov) -0.2921497E+00 Hb(Abramov) -0.7136890E-01 Ex_ueg -0.5870222E-01 Ec_ueg -0.8423878E-02 Delta_ex -0.6401144E-01 Delta_ec 0.1492501E-01 Delta_et -0.1980581E+00 Pxc 0.6968551E+01 Qxc -0.4288870E+01 3,-1 39 3 +1 1.663499 -0.467889 1.324877 Rho 0.1220118E-01 |GRAD(Rho)| 0.2219936E-16 GRAD(Rho)x -0.9622294E-18 GRAD(Rho)y -0.4119968E-17 GRAD(Rho)z 0.2179246E-16 Laplacian 0.5104741E-01 (-1/4)Del**2(Rho)) -0.1276185E-01 Diamond 0.2087409E-02 Metallicity 0.8729229E+00 Ellipticity -0.1451883E+01 Gb(Abramov) 0.1036459E-01 Vb(Abramov) -0.7967323E-02 Hb(Abramov) 0.2397265E-02 Ex_ueg -0.2074536E-02 Ec_ueg -0.4688642E-03 Delta_ex -0.2518757E-02 Delta_ec 0.6599452E-03 Delta_et -0.4970655E-02 Pxc 0.4424598E+01 Qxc -0.3816616E+01 3,+1 40 3 -1 -3.188923 2.566781 -0.723574 Rho 0.2306908E+00 |GRAD(Rho)| 0.1184708E-13 GRAD(Rho)x 0.1168477E-13 GRAD(Rho)y -0.1918333E-14 GRAD(Rho)z 0.3733450E-15 Laplacian 0.8192623E+00 (-1/4)Del**2(Rho)) -0.2048156E+00 Diamond 0.2776509E+01 Metallicity 0.7298620E+01 Ellipticity 0.1380636E-01 Gb(Abramov) 0.3856889E+00 Vb(Abramov) -0.5665622E+00 Hb(Abramov) -0.1808733E+00 Ex_ueg -0.1044942E+00 Ec_ueg -0.1379797E-01 Delta_ex -0.9804535E-01 Delta_ec 0.1844724E-01 Delta_et -0.2557067E+00 Pxc 0.7573157E+01 Qxc -0.5314907E+01 3,-1 41 3 +1 1.405434 0.778981 -0.225931 Rho 0.1778504E-01 |GRAD(Rho)| 0.2379907E-16 GRAD(Rho)x 0.1178148E-16 GRAD(Rho)y -0.2020909E-16 GRAD(Rho)z 0.4380075E-17 Laplacian 0.6367270E-01 (-1/4)Del**2(Rho)) -0.1591818E-01 Diamond 0.4357877E-02 Metallicity 0.1311449E+01 Ellipticity -0.2115260E+01 Gb(Abramov) 0.1409143E-01 Vb(Abramov) -0.1226468E-01 Hb(Abramov) 0.1826747E-02 Ex_ueg -0.3428663E-02 Ec_ueg -0.7328070E-03 Delta_ex -0.3473047E-02 Delta_ec 0.8187177E-03 Delta_et -0.6749498E-02 Pxc 0.4678808E+01 Qxc -0.4242057E+01 3,+1 42 3 +1 -0.635898 -1.032593 0.430099 Rho 0.1390125E-01 |GRAD(Rho)| 0.1490788E-15 GRAD(Rho)x 0.8809100E-16 GRAD(Rho)y 0.9667240E-17 GRAD(Rho)z 0.1198791E-15 Laplacian 0.6262865E-01 (-1/4)Del**2(Rho)) -0.1565716E-01 Diamond 0.3240367E-02 Metallicity 0.8842941E+00 Ellipticity -0.1483761E+01 Gb(Abramov) 0.1274570E-01 Vb(Abramov) -0.9834234E-02 Hb(Abramov) 0.2911465E-02 Ex_ueg -0.2468636E-02 Ec_ueg -0.5480338E-03 Delta_ex -0.3241168E-02 Delta_ec 0.8847196E-03 Delta_et -0.6824601E-02 Pxc 0.4504532E+01 Qxc -0.3663497E+01 3,+1 43 3 -1 1.117780 2.076208 -1.662023 Rho 0.2399444E+00 |GRAD(Rho)| 0.2120986E-15 GRAD(Rho)x 0.2783011E-16 GRAD(Rho)y 0.1234364E-15 GRAD(Rho)z 0.1702197E-15 Laplacian 0.8914638E+00 (-1/4)Del**2(Rho)) -0.2228660E+00 Diamond 0.3138534E+01 Metallicity 0.7161881E+01 Ellipticity 0.2867441E-01 Gb(Abramov) 0.4146005E+00 Vb(Abramov) -0.6063351E+00 Hb(Abramov) -0.1917346E+00 Ex_ueg -0.1101199E+00 Ec_ueg -0.1443527E-01 Delta_ex -0.1076289E+00 Delta_ec 0.1956677E-01 Delta_et -0.2704677E+00 Pxc 0.7628532E+01 Qxc -0.5500594E+01 3,-1 44 3 -1 1.960341 1.798589 -0.507207 Rho 0.1292013E+00 |GRAD(Rho)| 0.3760540E-15 GRAD(Rho)x -0.2045076E-16 GRAD(Rho)y -0.3744970E-15 GRAD(Rho)z -0.2739305E-16 Laplacian 0.5170051E+00 (-1/4)Del**2(Rho)) -0.1292513E+00 Diamond 0.8867157E+00 Metallicity 0.4401121E+01 Ellipticity 0.1070531E-01 Gb(Abramov) 0.1809760E+00 Vb(Abramov) -0.2327006E+00 Hb(Abramov) -0.5172467E-01 Ex_ueg -0.4824005E-01 Ec_ueg -0.7125714E-02 Delta_ex -0.5367450E-01 Delta_ec 0.1384129E-01 Delta_et -0.1805771E+00 Pxc 0.6769855E+01 Qxc -0.3877853E+01 3,-1 45 3 -1 2.928396 -1.120696 -0.474259 Rho 0.1552653E+00 |GRAD(Rho)| 0.1559778E-13 GRAD(Rho)x 0.6892761E-14 GRAD(Rho)y 0.1147858E-13 GRAD(Rho)z 0.8001412E-14 Laplacian 0.5864206E+00 (-1/4)Del**2(Rho)) -0.1466051E+00 Diamond 0.1238478E+01 Metallicity 0.5270615E+01 Ellipticity 0.5015599E-01 Gb(Abramov) 0.2265200E+00 Vb(Abramov) -0.3064348E+00 Hb(Abramov) -0.7991483E-01 Ex_ueg -0.6163361E-01 Ec_ueg -0.8781416E-02 Delta_ex -0.6351191E-01 Delta_ec 0.1474818E-01 Delta_et -0.1972441E+00 Pxc 0.7018641E+01 Qxc -0.4306425E+01 3,-1 46 3 -1 2.003959 -0.407630 0.049257 Rho 0.3319710E-01 |GRAD(Rho)| 0.3553435E-16 GRAD(Rho)x -0.3534488E-16 GRAD(Rho)y 0.3334047E-17 GRAD(Rho)z 0.1520874E-17 Laplacian 0.1341703E+00 (-1/4)Del**2(Rho)) -0.3354257E-01 Diamond 0.3810142E-01 Metallicity 0.1761126E+01 Ellipticity 0.1582112E+00 Gb(Abramov) 0.3220716E-01 Vb(Abramov) -0.3087175E-01 Hb(Abramov) 0.1335407E-02 Ex_ueg -0.7879862E-02 Ec_ueg -0.1509666E-02 Delta_ex -0.9912382E-02 Delta_ec 0.3892648E-02 Delta_et -0.3676900E-01 Pxc 0.5219606E+01 Qxc -0.2546436E+01 3,-1 47 3 -1 -1.736162 2.160743 -0.482301 Rho 0.1494532E+00 |GRAD(Rho)| 0.1742850E-14 GRAD(Rho)x -0.1212843E-14 GRAD(Rho)y 0.6135094E-15 GRAD(Rho)z 0.1090938E-14 Laplacian 0.6315024E+00 (-1/4)Del**2(Rho)) -0.1578756E+00 Diamond 0.1253977E+01 Metallicity 0.4592830E+01 Ellipticity 0.1888068E-01 Gb(Abramov) 0.2260997E+00 Vb(Abramov) -0.2943238E+00 Hb(Abramov) -0.6822411E-01 Ex_ueg -0.5857678E-01 Ec_ueg -0.8408523E-02 Delta_ex -0.6755475E-01 Delta_ec 0.1567687E-01 Delta_et -0.2077572E+00 Pxc 0.6966358E+01 Qxc -0.4309198E+01 3,-1 48 3 -1 0.812032 1.916374 0.307415 Rho 0.8289602E-01 |GRAD(Rho)| 0.1630623E-15 GRAD(Rho)x 0.2917774E-16 GRAD(Rho)y 0.9084428E-16 GRAD(Rho)z -0.1322320E-15 Laplacian 0.3212971E+00 (-1/4)Del**2(Rho)) -0.8032426E-01 Diamond 0.3109147E+00 Metallicity 0.3380097E+01 Ellipticity 0.4925744E-02 Gb(Abramov) 0.9880015E-01 Vb(Abramov) -0.1172760E+00 Hb(Abramov) -0.1847588E-01 Ex_ueg -0.2669500E-01 Ec_ueg -0.4301187E-02 Delta_ex -0.2982190E-01 Delta_ec 0.9027711E-02 Delta_et -0.1075588E+00 Pxc 0.6206426E+01 Qxc -0.3303373E+01 3,-1 49 3 -1 -1.859123 -1.903128 0.002544 Rho 0.1514285E+00 |GRAD(Rho)| 0.3758620E-14 GRAD(Rho)x -0.1262309E-14 GRAD(Rho)y -0.2891689E-14 GRAD(Rho)z -0.2042532E-14 Laplacian 0.6296667E+00 (-1/4)Del**2(Rho)) -0.1574167E+00 Diamond 0.1296457E+01 Metallicity 0.4708128E+01 Ellipticity 0.1273322E-01 Gb(Abramov) 0.2284674E+00 Vb(Abramov) -0.2995182E+00 Hb(Abramov) -0.7105075E-01 Ex_ueg -0.5961127E-01 Ec_ueg -0.8535019E-02 Delta_ex -0.6783542E-01 Delta_ec 0.1604082E-01 Delta_et -0.2140545E+00 Pxc 0.6984317E+01 Qxc -0.4228924E+01 3,-1 50 3 -1 0.735119 -1.433934 -0.338265 Rho 0.7586474E-01 |GRAD(Rho)| 0.1408935E-12 GRAD(Rho)x 0.1272804E-12 GRAD(Rho)y -0.3941792E-13 GRAD(Rho)z -0.4579185E-13 Laplacian 0.3014861E+00 (-1/4)Del**2(Rho)) -0.7537153E-01 Diamond 0.2635984E+00 Metallicity 0.3107510E+01 Ellipticity 0.5101085E-01 Gb(Abramov) 0.8928398E-01 Vb(Abramov) -0.1031964E+00 Hb(Abramov) -0.1391245E-01 Ex_ueg -0.2371947E-01 Ec_ueg -0.3887953E-02 Delta_ex -0.2746310E-01 Delta_ec 0.8698352E-02 Delta_et -0.1016827E+00 Pxc 0.6100761E+01 Qxc -0.3157277E+01 3,-1 51 3 -1 0.278073 -0.127741 1.807439 Rho 0.1904658E+00 |GRAD(Rho)| 0.1452585E-15 GRAD(Rho)x 0.4478769E-16 GRAD(Rho)y -0.1284157E-15 GRAD(Rho)z 0.5102441E-16 Laplacian 0.5504143E+00 (-1/4)Del**2(Rho)) -0.1376036E+00 Diamond 0.1706052E+01 Metallicity 0.7893785E+01 Ellipticity 0.9676932E-01 Gb(Abramov) 0.2727712E+00 Vb(Abramov) -0.4079388E+00 Hb(Abramov) -0.1351676E+00 Ex_ueg -0.8093589E-01 Ec_ueg -0.1108254E-01 Delta_ex -0.6433550E-01 Delta_ec 0.1597729E-01 Delta_et -0.2278963E+00 Pxc 0.7303012E+01 Qxc -0.4026684E+01 3,-1 52 3 -1 0.347420 -0.083491 0.777111 Rho 0.1873328E+00 |GRAD(Rho)| 0.1021926E-13 GRAD(Rho)x -0.4469558E-14 GRAD(Rho)y 0.4395804E-14 GRAD(Rho)z 0.8070516E-14 Laplacian 0.5800418E+00 (-1/4)Del**2(Rho)) -0.1450105E+00 Diamond 0.1684151E+01 Metallicity 0.7286355E+01 Ellipticity 0.3014172E-01 Gb(Abramov) 0.2727732E+00 Vb(Abramov) -0.4005360E+00 Hb(Abramov) -0.1277628E+00 Ex_ueg -0.7916567E-01 Ec_ueg -0.1087483E-01 Delta_ex -0.6694542E-01 Delta_ec 0.1587046E-01 Delta_et -0.2231287E+00 Pxc 0.7279716E+01 Qxc -0.4218239E+01 3,-1 53 3 -1 3.198100 -0.538533 0.973942 Rho 0.2146043E+00 |GRAD(Rho)| 0.1354883E-14 GRAD(Rho)x -0.1501010E-15 GRAD(Rho)y 0.8369092E-15 GRAD(Rho)z -0.1054875E-14 Laplacian 0.7705784E+00 (-1/4)Del**2(Rho)) -0.1926446E+00 Diamond 0.2396009E+01 Metallicity 0.6879029E+01 Ellipticity 0.1723206E-01 Gb(Abramov) 0.3492977E+00 Vb(Abramov) -0.5059508E+00 Hb(Abramov) -0.1566531E+00 Ex_ueg -0.9489348E-01 Ec_ueg -0.1270128E-01 Delta_ex -0.9052354E-01 Delta_ec 0.1773428E-01 Delta_et -0.2449020E+00 Pxc 0.7471176E+01 Qxc -0.5104438E+01 3,-1 54 3 -1 4.218749 -0.377479 -0.107132 Rho 0.2318665E+00 |GRAD(Rho)| 0.1570170E-14 GRAD(Rho)x -0.1555830E-14 GRAD(Rho)y 0.1359064E-16 GRAD(Rho)z 0.2112839E-15 Laplacian 0.8314320E+00 (-1/4)Del**2(Rho)) -0.2078580E+00 Diamond 0.2825975E+01 Metallicity 0.7252979E+01 Ellipticity 0.9143633E-02 Gb(Abramov) 0.3898370E+00 Vb(Abramov) -0.5718159E+00 Hb(Abramov) -0.1819789E+00 Ex_ueg -0.1052048E+00 Ec_ueg -0.1387868E-01 Delta_ex -0.9958272E-01 Delta_ec 0.1860345E-01 Delta_et -0.2575554E+00 Pxc 0.7580321E+01 Qxc -0.5352916E+01 3,-1 55 3 -1 -3.067187 1.104992 -0.281512 Rho 0.1409178E+00 |GRAD(Rho)| 0.8184008E-12 GRAD(Rho)x -0.3194156E-12 GRAD(Rho)y -0.7482481E-12 GRAD(Rho)z -0.8876043E-13 Laplacian 0.5542583E+00 (-1/4)Del**2(Rho)) -0.1385646E+00 Diamond 0.1038453E+01 Metallicity 0.4744358E+01 Ellipticity 0.3347282E-01 Gb(Abramov) 0.2019431E+00 Vb(Abramov) -0.2653215E+00 Hb(Abramov) -0.6337848E-01 Ex_ueg -0.5415929E-01 Ec_ueg -0.7864683E-02 Delta_ex -0.5858035E-01 Delta_ec 0.1421175E-01 Delta_et -0.1873427E+00 Pxc 0.6886392E+01 Qxc -0.4121967E+01 3,-1 56 3 -1 0.286094 0.776148 1.282071 Rho 0.2069293E+00 |GRAD(Rho)| 0.1074558E-11 GRAD(Rho)x -0.3413354E-12 GRAD(Rho)y -0.1018262E-11 GRAD(Rho)z 0.3613987E-13 Laplacian 0.7426376E+00 (-1/4)Del**2(Rho)) -0.1856594E+00 Diamond 0.2401212E+01 Metallicity 0.6717476E+01 Ellipticity 0.4697147E-01 Gb(Abramov) 0.3316334E+00 Vb(Abramov) -0.4776073E+00 Hb(Abramov) -0.1459740E+00 Ex_ueg -0.9039567E-01 Ec_ueg -0.1218306E-01 Delta_ex -0.8766791E-01 Delta_ec 0.1947780E-01 Delta_et -0.2762845E+00 Pxc 0.7419782E+01 Qxc -0.4500914E+01 3,-1 57 3 -1 0.572781 -2.651338 -1.657272 Rho 0.2341895E+00 |GRAD(Rho)| 0.1213103E-13 GRAD(Rho)x 0.4123641E-14 GRAD(Rho)y 0.2798678E-14 GRAD(Rho)z 0.1106005E-13 Laplacian 0.8233091E+00 (-1/4)Del**2(Rho)) -0.2058273E+00 Diamond 0.2864356E+01 Metallicity 0.7447251E+01 Ellipticity 0.2687972E-01 Gb(Abramov) 0.3926927E+00 Vb(Abramov) -0.5795582E+00 Hb(Abramov) -0.1868654E+00 Ex_ueg -0.1066125E+00 Ec_ueg -0.1403837E-01 Delta_ex -0.9904312E-01 Delta_ec 0.1868454E-01 Delta_et -0.2601394E+00 Pxc 0.7594365E+01 Qxc -0.5300806E+01 3,-1 58 3 -1 -0.221603 -2.381253 -0.398494 Rho 0.1287351E+00 |GRAD(Rho)| 0.3709696E-15 GRAD(Rho)x 0.3290283E-15 GRAD(Rho)y -0.5382386E-16 GRAD(Rho)z -0.1626710E-15 Laplacian 0.5484770E+00 (-1/4)Del**2(Rho)) -0.1371193E+00 Diamond 0.9202692E+00 Metallicity 0.4123663E+01 Ellipticity 0.2381115E-01 Gb(Abramov) 0.1856518E+00 Vb(Abramov) -0.2341843E+00 Hb(Abramov) -0.4853252E-01 Ex_ueg -0.4800810E-01 Ec_ueg -0.7096495E-02 Delta_ex -0.5669284E-01 Delta_ec 0.1433996E-01 Delta_et -0.1863268E+00 Pxc 0.6765043E+01 Qxc -0.3953486E+01 3,-1 59 3 -1 1.330840 -0.659857 2.537823 Rho 0.3053959E+00 |GRAD(Rho)| 0.6147948E-15 GRAD(Rho)x -0.2630778E-15 GRAD(Rho)y -0.2309891E-15 GRAD(Rho)z 0.5053778E-15 Laplacian -0.1570166E+01 (-1/4)Del**2(Rho)) 0.3925415E+00 Diamond 0.5276673E+01 Metallicity -0.6078171E+01 Ellipticity 0.8596578E-02 Gb(Abramov) 0.1359614E+00 Vb(Abramov) -0.6644642E+00 Hb(Abramov) -0.5285028E+00 Ex_ueg -0.1518924E+00 Ec_ueg -0.1907700E-01 Delta_ex 0.1531730E+00 Delta_ec 0.5539911E-01 Delta_et -0.1287842E+01 Pxc 0.7962068E+01 Qxc 0.2764899E+01 3,-1 60 3 -1 -0.551871 0.140306 1.248106 Rho 0.2126170E+00 |GRAD(Rho)| 0.2613927E-13 GRAD(Rho)x 0.2599883E-13 GRAD(Rho)y 0.2041102E-14 GRAD(Rho)z 0.1776648E-14 Laplacian 0.8249712E+00 (-1/4)Del**2(Rho)) -0.2062428E+00 Diamond 0.2765808E+01 Metallicity 0.6326611E+01 Ellipticity 0.1045742E-01 Gb(Abramov) 0.3549649E+00 Vb(Abramov) -0.5036869E+00 Hb(Abramov) -0.1487221E+00 Ex_ueg -0.9372364E-01 Ec_ueg -0.1256678E-01 Delta_ex -0.9811560E-01 Delta_ec 0.2159588E-01 Delta_et -0.3076279E+00 Pxc 0.7458045E+01 Qxc -0.4543255E+01 3,-1 61 3 -1 -2.055498 -0.662660 0.659520 Rho 0.5735304E-01 |GRAD(Rho)| 0.7848202E-13 GRAD(Rho)x -0.2240612E-13 GRAD(Rho)y 0.6676584E-13 GRAD(Rho)z 0.3463691E-13 Laplacian 0.2345877E+00 (-1/4)Del**2(Rho)) -0.5864692E-01 Diamond 0.1441374E+00 Metallicity 0.2505544E+01 Ellipticity 0.1862064E-01 Gb(Abramov) 0.6358835E-01 Vb(Abramov) -0.6852978E-01 Hb(Abramov) -0.4941430E-02 Ex_ueg -0.1633529E-01 Ec_ueg -0.2825181E-02 Delta_ex -0.2002160E-01 Delta_ec 0.7035932E-02 Delta_et -0.7688961E-01 Pxc 0.5782035E+01 Qxc -0.2845621E+01 3,-1 62 3 -1 1.275098 3.185422 -0.654603 Rho 0.2477468E+00 |GRAD(Rho)| 0.1972417E-14 GRAD(Rho)x -0.1660808E-14 GRAD(Rho)y -0.1051242E-14 GRAD(Rho)z -0.1644193E-15 Laplacian 0.8795281E+00 (-1/4)Del**2(Rho)) -0.2198820E+00 Diamond 0.3248322E+01 Metallicity 0.7656734E+01 Ellipticity 0.1446970E-01 Gb(Abramov) 0.4271844E+00 Vb(Abramov) -0.6344868E+00 Hb(Abramov) -0.2073024E+00 Ex_ueg -0.1149201E+00 Ec_ueg -0.1497627E-01 Delta_ex -0.1072356E+00 Delta_ec 0.1939553E-01 Delta_et -0.2696031E+00 Pxc 0.7673476E+01 Qxc -0.5528885E+01 3,-1 63 3 -1 -2.799405 2.370258 0.682524 Rho 0.2318751E+00 |GRAD(Rho)| 0.6857862E-14 GRAD(Rho)x 0.1068739E-14 GRAD(Rho)y -0.2582570E-14 GRAD(Rho)z -0.6262460E-14 Laplacian 0.8152573E+00 (-1/4)Del**2(Rho)) -0.2038143E+00 Diamond 0.2809269E+01 Metallicity 0.7397338E+01 Ellipticity 0.1603742E-02 Gb(Abramov) 0.3871568E+00 Vb(Abramov) -0.5704992E+00 Hb(Abramov) -0.1833425E+00 Ex_ueg -0.1052101E+00 Ec_ueg -0.1387927E-01 Delta_ex -0.9785897E-01 Delta_ec 0.1862091E-01 Delta_et -0.2593972E+00 Pxc 0.7580373E+01 Qxc -0.5255326E+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 63 34 58 57 50 35 44 38 62 33 43 48 61 31 60 49 29 28 27 40 47 55 53 37 46 45 54 52 51 56 59 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 1.731245 1.728739 1.942668 1.727369 2.172404 2.017409 1.974948 1.891743 1.731903 1.970051 1.744401 2.168684 2.302978 2.665971 1.534284 1.905622 1.940200 1.737005 1.743454 1.732168 1.883220 1.918187 1.760411 1.730430 2.536859 1.885908 1.729851 1.593379 1.593614 1.551190 1.009657 1.731293 1.728764 1.943132 1.727414 2.173721 2.018226 1.975777 1.892222 1.731994 1.970528 1.744429 2.170064 2.304617 2.667567 1.534481 1.906091 1.940882 1.737091 1.743462 1.732216 1.883600 1.918816 1.760503 1.742020 2.537671 1.886354 1.729879 1.593771 1.594125 1.551292 1.009898 21 21 23 21 25 23 23 24 21 25 21 25 27 29 19 25 23 21 21 21 23 23 21 23 29 26 23 19 20 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 W O O O W O Mo O Mo O O P O O O O O O O O O O H -0.7235 2.2018 -0.9642 2.3293 -0.6850 -0.9552 -0.7564 2.3876 -0.7134 2.2674 -0.7917 2.2681 -0.9739 -0.6865 2.0275 -0.9809 -0.9827 -1.0308 -0.7746 -0.7739 -0.9327 -0.7608 -0.7078 -0.7081 -0.9007 0.3211 1.9813 2.0028 1.9409 2.1406 1.9822 1.9009 1.9713 2.1106 1.9797 1.9618 1.9745 1.9542 1.9299 1.9821 2.5736 1.9322 1.9424 1.8995 1.9692 1.9644 1.9471 1.9662 1.8673 1.9802 1.9118 0.5323 4.7087 6.1249 4.9931 6.1301 4.6684 5.0151 4.7477 6.1096 4.7004 6.1172 4.7847 6.1223 5.0152 4.6698 7.5754 5.0209 5.0090 5.0912 4.7691 4.7742 4.9563 4.7590 4.7966 4.6943 4.9465 0.1466 0.0335 3.6705 0.0301 3.3733 0.0344 0.0392 0.0374 3.3654 0.0333 3.6536 0.0326 3.6553 0.0288 0.0346 0.8235 0.0278 0.0313 0.0400 0.0364 0.0354 0.0294 0.0355 0.0439 0.0336 0.0423 0.0000 0.0000 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 14.0268 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 W O O O W O Mo O Mo O O P O O O O O O O O O O H -0.994248 3.110066 -1.095269 2.456854 -0.965413 -0.998671 -0.787481 2.449261 -0.991047 3.106332 -0.967044 3.100483 -1.097025 -0.965075 2.006770 -1.123757 -1.088656 -1.132008 -0.809134 -0.818832 -1.184898 -0.815365 -0.553443 -0.985398 -0.937917 0.080916 -0.755555 2.327771 -0.863755 1.963424 -0.728002 -0.806733 -0.645599 1.951304 -0.760963 2.318865 -0.773347 2.315355 -0.835938 -0.715043 1.583865 -0.869279 -0.864060 -0.962340 -0.679791 -0.707475 -0.960080 -0.710665 -0.631411 -0.739738 -0.788869 0.338060 -0.765183 2.496566 -0.936145 2.066267 -0.761341 -0.852887 -0.633618 2.078040 -0.755733 2.419062 -0.848826 2.343772 -0.988122 -0.729097 1.685741 -0.980824 -0.946411 -0.939780 -0.683418 -0.707732 -1.019269 -0.730651 -0.714077 -0.706507 -0.846212 0.456387 3.41391451 -0.44966558 2.37534445 4.18321320 -28.36402366 -2.00189685 7.01727559 -11.05085723 1.29714873 39.41488089 -171.6837 195.5919 -57.7924 -175.5259 -5.8100 -215.2200 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 0 Apr04-2024 17:51:59 Nodes: 1 Procs: 1 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr04-2024 17:52:00 Nodes: 1 Procs: 1 Apr04-2024 17:52:01 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr04-2024 17:52:02 Nodes: 1 Procs: 1 Apr04-2024 17:52:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr04-2024 17:52:04 Nodes: 1 Procs: 1 Apr04-2024 17:52:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr04-2024 17:52:05 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -6.93067597 -7.32219154 -7.65839745 -7.77691653 -7.83432630 -7.85626935 -7.88363099 -7.88844399 -7.89350802 -7.89644630 -7.89788747 -7.89892029 -7.90021285 -7.90072362 -7.90102341 -7.90138758 -7.90152522 -7.90170303 -7.90182516 -7.90187504 -7.90189445 -7.90198601 -7.90220713 -7.90247056 -7.90265044 -7.90253288 -7.90209996 -7.90233882 -7.90268914 -7.90262602 -7.90262646 -7.90266874 -7.90274442 -7.90295948 -7.90329500 -7.90313624 -7.90369570 -7.90412049 -7.90418607 -7.90443095 -7.90451673 -7.90440676 -7.90455669 -7.90463962 -7.90475567 -7.90481880 -7.90503126 -7.90505133 -7.90523696 -7.90539300 -7.90557679 -7.90583197 -7.90619957 -7.90638382 -7.90599081 -7.90618160 -7.90634385 -7.90653865 -7.90665694 -7.90672246 -7.90695074 -7.90704046 -7.90709564 -7.90707323 -7.90712002 -7.90707651 -7.90694972 -7.90708691 -7.90764112 -7.90794143 -7.90813467 -7.90833363 -7.90848241 -7.90871604 -7.90873444 -7.90886415 -7.90887623 -7.90889758 -7.90893188 -7.90899847 -7.90905900 -7.90910219 -7.90915842 -7.90915651 -7.90904927 -7.90910924 -7.90919881 -7.90920387 -7.90918163 -7.90919145 -7.90918941 GEOMETRY CONVERGED