ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.41 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 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 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 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 16:00:23 Nodes: 1 Procs: 1 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 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 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 16:00:23 Nodes: 1 Procs: 1 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Apr05-2024 16:00:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:27 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 0.52 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 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 16:00:23 Nodes: 1 Procs: 1 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Apr05-2024 16:00:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr05-2024 16:00:27 Nodes: 1 Procs: 1 Apr05-2024 16:00:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 16:00:28 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1917.815160999998 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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.Mo ADF 2019 Apr05-2024 16:00:24 1 1 Molybdenum TZP 3d t21.O ADF 2019 Apr05-2024 16:00:27 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr05-2024 16:00:25 1 1 Tungsten TZP 4d t21.P ADF 2019 Apr05-2024 16:00:22 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr05-2024 16:00:21 1 1 Hydrogen TZP 1 1 -12.20811227 0.28734094 0.00100000 F 0.11573056 0.00066667 F 0.28734094 0.11573056 0.16644525 0.01000000 F 0.05496914 0.00666667 F Cartesian 1917.815160999998 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.654 -7.580 -7.540 -7.455 -7.429 -7.350 -7.243 -7.116 -6.732 -6.690 -4.598 -4.398 -4.139 -3.975 -3.763 -3.650 -3.625 -3.463 -3.374 -3.246 A A A A A A A A A A A A A A A A A A A A 0.00000000057708 0.00040855564465 0.00027492516062 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 33 34 35 36 37 38 39 40 41 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 74 15 1 0.406571 -2.369764 2.896160 2.171778 -2.613586 -0.100923 2.410560 2.837524 -0.037382 3.474790 -3.740353 -0.194307 3.549405 4.091688 0.242545 -3.557257 3.980225 -0.018419 0.984624 -0.853677 0.894894 -0.906672 -0.912477 -0.884219 0.887045 0.950875 -0.896486 -0.841561 0.904145 0.959935 -3.194440 -1.134866 0.980397 2.725482 -1.195157 -1.382044 4.080810 0.253864 3.515831 3.073791 1.320375 1.145118 0.234929 3.504214 4.037869 1.277563 1.103364 3.089093 -1.194823 0.934520 -3.376365 -1.177183 -1.321545 2.780849 -1.377051 2.622123 -1.203191 -0.193662 3.439561 -3.686261 1.141564 3.118983 1.349876 0.966496 -3.301737 -1.125729 3.418884 -1.478884 1.429395 4.092701 0.030412 -3.524644 3.593321 1.710882 -1.363513 -3.347046 1.508470 1.305314 1.748636 -1.374786 3.584205 1.539181 1.190855 -3.361175 -1.513793 1.389019 3.337946 -3.720788 -0.237031 3.557847 -1.392448 3.538105 1.683747 1.212169 -3.358237 1.576141 1.444479 3.392503 -1.440557 0.042374 -3.518513 4.114576 -0.120447 2.066352 -2.626657 0.018275 2.385455 2.745650 -2.373711 2.787001 0.361841 -2.520323 0.000458 2.359028 2.828046 -0.046026 2.361176 2.873841 0.378564 -2.355482 -0.030531 -0.054024 -0.044833 -4.077078 -1.529575 1.139353 1 3 -3 0.406571 -2.369764 2.896160 Rho 0.1240650E+06 3,-3 2 3 -3 2.171778 -2.613586 -0.100923 Rho 0.1240643E+06 3,-3 3 3 -3 2.410560 2.837524 -0.037382 Rho 0.1240646E+06 3,-3 4 3 -3 3.474790 -3.740353 -0.194307 Rho 0.3195218E+03 3,-3 5 3 -3 3.549405 4.091688 0.242545 Rho 0.3195394E+03 3,-3 6 3 -3 -3.557257 3.980225 -0.018419 Rho 0.3194124E+03 3,-3 7 3 -3 0.984624 -0.853677 0.894894 Rho 0.3188070E+03 3,-3 8 3 -3 -0.906672 -0.912477 -0.884219 Rho 0.3190611E+03 3,-3 9 3 -3 0.887045 0.950875 -0.896486 Rho 0.3188058E+03 3,-3 10 3 -3 -0.841561 0.904145 0.959935 Rho 0.3187781E+03 3,-3 11 3 -3 -3.194440 -1.134866 0.980397 Rho 0.3187629E+03 3,-3 12 3 -3 2.725482 -1.195157 -1.382044 Rho 0.3188385E+03 3,-3 13 3 -3 4.080810 0.253864 3.515831 Rho 0.3193787E+03 3,-3 14 3 -3 3.073791 1.320375 1.145118 Rho 0.3189400E+03 3,-3 15 3 -3 0.234929 3.504214 4.037869 Rho 0.3194186E+03 3,-3 16 3 -3 1.277563 1.103364 3.089093 Rho 0.3189491E+03 3,-3 17 3 -3 -1.194823 0.934520 -3.376365 Rho 0.3193958E+03 3,-3 18 3 -3 -1.177183 -1.321545 2.780849 Rho 0.3188635E+03 3,-3 19 3 -3 -1.377051 2.622123 -1.203191 Rho 0.3187793E+03 3,-3 20 3 -3 -0.193662 3.439561 -3.686261 Rho 0.3193653E+03 3,-3 21 3 -3 1.141564 3.118983 1.349876 Rho 0.3189278E+03 3,-3 22 3 -3 0.966496 -3.301737 -1.125729 Rho 0.3195511E+03 3,-3 23 3 -3 3.418884 -1.478884 1.429395 Rho 0.3191267E+03 3,-3 24 3 -3 4.092701 0.030412 -3.524644 Rho 0.3194058E+03 3,-3 25 3 -3 3.593321 1.710882 -1.363513 Rho 0.3190840E+03 3,-3 26 3 -3 -3.347046 1.508470 1.305314 Rho 0.3189854E+03 3,-3 27 3 -3 1.748636 -1.374786 3.584205 Rho 0.3191689E+03 3,-3 28 3 -3 1.539181 1.190855 -3.361175 Rho 0.3189578E+03 3,-3 29 3 -3 -1.513793 1.389019 3.337946 Rho 0.3189804E+03 3,-3 30 3 -3 -3.720788 -0.237031 3.557847 Rho 0.3194744E+03 3,-3 31 3 -3 -1.392448 3.538105 1.683747 Rho 0.3190774E+03 3,-3 32 3 -3 1.212169 -3.358237 1.576141 Rho 0.3191256E+03 3,-3 33 3 -3 1.444479 3.392503 -1.440557 Rho 0.3192854E+03 3,-3 34 3 -3 0.042374 -3.518513 4.114576 Rho 0.3195599E+03 3,-3 35 3 -3 -0.120447 2.066352 -2.626657 Rho 0.4361414E+07 3,-3 36 3 -3 0.018275 2.385455 2.745650 Rho 0.4361414E+07 3,-3 37 3 -3 -2.373711 2.787001 0.361841 Rho 0.4361415E+07 3,-3 38 3 -3 -2.520323 0.000458 2.359028 Rho 0.4361414E+07 3,-3 39 3 -3 2.828046 -0.046026 2.361176 Rho 0.4361414E+07 3,-3 40 3 -3 2.873841 0.378564 -2.355482 Rho 0.4361416E+07 3,-3 41 3 -3 -0.030531 -0.054024 -0.044833 Rho 0.2439641E+04 3,-3 42 3 -3 -4.077078 -1.529575 1.139353 Rho 0.4552323E+00 3,-3 43 3 -1 -2.933503 0.802791 1.793795 Rho 0.1185403E+00 |GRAD(Rho)| 0.1260575E-09 GRAD(Rho)x -0.4891234E-10 GRAD(Rho)y 0.9496889E-10 GRAD(Rho)z -0.6692528E-10 Laplacian 0.4561237E+00 (-1/4)Del**2(Rho)) -0.1140309E+00 Diamond 0.7065632E+00 Metallicity 0.4321558E+01 Ellipticity 0.1011296E-01 Gb(Abramov) 0.1581525E+00 Vb(Abramov) -0.2022741E+00 Hb(Abramov) -0.4412157E-01 Ex_ueg -0.4300704E-01 Ec_ueg -0.6461242E-02 Delta_ex -0.4640739E-01 Delta_ec 0.1248893E-01 Delta_et -0.1605694E+00 Pxc 0.6656157E+01 Qxc -0.3715881E+01 3,-1 44 3 -1 -1.646118 0.441889 1.621509 Rho 0.5253021E-01 |GRAD(Rho)| 0.2096227E-15 GRAD(Rho)x 0.1414960E-15 GRAD(Rho)y 0.4910885E-16 GRAD(Rho)z -0.1466591E-15 Laplacian 0.1988547E+00 (-1/4)Del**2(Rho)) -0.4971367E-01 Diamond 0.1057843E+00 Metallicity 0.2553246E+01 Ellipticity 0.2290973E-01 Gb(Abramov) 0.5429765E-01 Vb(Abramov) -0.5888163E-01 Hb(Abramov) -0.4583978E-02 Ex_ueg -0.1452994E-01 Ec_ueg -0.2555205E-02 Delta_ex -0.1649189E-01 Delta_ec 0.5777497E-02 Delta_et -0.6166207E-01 Pxc 0.5686411E+01 Qxc -0.2854504E+01 3,-1 45 3 +1 -1.815983 -0.571239 0.509608 Rho 0.6838904E-02 |GRAD(Rho)| 0.9249393E-17 GRAD(Rho)x 0.5476915E-17 GRAD(Rho)y 0.7275801E-17 GRAD(Rho)z -0.1617833E-17 Laplacian 0.2932721E-01 (-1/4)Del**2(Rho)) -0.7331803E-02 Diamond 0.7338642E-03 Metallicity 0.5789663E+00 Ellipticity -0.1519544E+01 Gb(Abramov) 0.5595346E-02 Vb(Abramov) -0.3858890E-02 Hb(Abramov) 0.1736456E-02 Ex_ueg -0.9587390E-03 Ec_ueg -0.2268869E-03 Delta_ex -0.1362453E-02 Delta_ec 0.5865762E-03 Delta_et -0.3628395E-02 Pxc 0.4225625E+01 Qxc -0.2322722E+01 3,+1 46 3 -1 -2.041664 -0.997420 0.103473 Rho 0.8424891E-02 |GRAD(Rho)| 0.1734885E-16 GRAD(Rho)x -0.1405397E-16 GRAD(Rho)y -0.4286834E-17 GRAD(Rho)z 0.9224506E-17 Laplacian 0.3558709E-01 (-1/4)Del**2(Rho)) -0.8896772E-02 Diamond 0.2319534E-02 Metallicity 0.6754521E+00 Ellipticity 0.1668044E+00 Gb(Abramov) 0.6932739E-02 Vb(Abramov) -0.4968705E-02 Hb(Abramov) 0.1964033E-02 Ex_ueg -0.1266108E-02 Ec_ueg -0.2971521E-03 Delta_ex -0.2262669E-02 Delta_ec 0.1652980E-02 Delta_et -0.1029646E-01 Pxc 0.4260808E+01 Qxc -0.1368842E+01 3,-1 47 3 +1 -0.969494 1.290839 2.141596 Rho 0.2979238E-01 |GRAD(Rho)| 0.2461705E-16 GRAD(Rho)x -0.1532204E-17 GRAD(Rho)y 0.1694139E-16 GRAD(Rho)z -0.1779441E-16 Laplacian 0.1190923E+00 (-1/4)Del**2(Rho)) -0.2977308E-01 Diamond 0.1948517E-01 Metallicity 0.1656678E+01 Ellipticity -0.4202648E+01 Gb(Abramov) 0.2806946E-01 Vb(Abramov) -0.2636583E-01 Hb(Abramov) 0.1703625E-02 Ex_ueg -0.6821168E-02 Ec_ueg -0.1332903E-02 Delta_ex -0.7734283E-02 Delta_ec 0.1967607E-02 Delta_et -0.1812310E-01 Pxc 0.5117527E+01 Qxc -0.3930807E+01 3,+1 48 3 -1 -0.778989 2.353441 -1.864270 Rho 0.1240965E+00 |GRAD(Rho)| 0.1991164E-15 GRAD(Rho)x 0.1770231E-15 GRAD(Rho)y 0.7276352E-16 GRAD(Rho)z -0.5491484E-16 Laplacian 0.5329350E+00 (-1/4)Del**2(Rho)) -0.1332338E+00 Diamond 0.8809278E+00 Metallicity 0.3992133E+01 Ellipticity 0.2240595E-01 Gb(Abramov) 0.1774703E+00 Vb(Abramov) -0.2217069E+00 Hb(Abramov) -0.4423656E-01 Ex_ueg -0.4571562E-01 Ec_ueg -0.6806579E-02 Delta_ex -0.5492694E-01 Delta_ec 0.1463546E-01 Delta_et -0.1900305E+00 Pxc 0.6716387E+01 Qxc -0.3753005E+01 3,-1 49 3 +1 0.574781 1.768080 0.558232 Rho 0.7155327E-02 |GRAD(Rho)| 0.2005848E-12 GRAD(Rho)x -0.1661766E-12 GRAD(Rho)y -0.9901652E-13 GRAD(Rho)z 0.5305972E-13 Laplacian 0.2903556E-01 (-1/4)Del**2(Rho)) -0.7258891E-02 Diamond 0.6301560E-03 Metallicity 0.6305682E+00 Ellipticity -0.1377725E+01 Gb(Abramov) 0.5602131E-02 Vb(Abramov) -0.3945372E-02 Hb(Abramov) 0.1656759E-02 Ex_ueg -0.1018336E-02 Ec_ueg -0.2408127E-03 Delta_ex -0.1281127E-02 Delta_ec 0.4344798E-03 Delta_et -0.2809601E-02 Pxc 0.4228746E+01 Qxc -0.2948646E+01 3,+1 50 3 +1 -1.021381 2.175380 1.406574 Rho 0.2150407E-01 |GRAD(Rho)| 0.2149417E-16 GRAD(Rho)x -0.6765832E-17 GRAD(Rho)y -0.9174505E-17 GRAD(Rho)z -0.1822228E-16 Laplacian 0.7614103E-01 (-1/4)Del**2(Rho)) -0.1903526E-01 Diamond 0.7009954E-02 Metallicity 0.1504973E+01 Ellipticity -0.2470713E+01 Gb(Abramov) 0.1746476E-01 Vb(Abramov) -0.1589427E-01 Hb(Abramov) 0.1570493E-02 Ex_ueg -0.4416510E-02 Ec_ueg -0.9143636E-03 Delta_ex -0.4405743E-02 Delta_ec 0.1034973E-02 Delta_et -0.8886571E-02 Pxc 0.4830147E+01 Qxc -0.4256868E+01 3,+1 51 3 -1 0.698064 2.739773 -1.995528 Rho 0.5069611E-01 |GRAD(Rho)| 0.1836934E-15 GRAD(Rho)x -0.1282764E-15 GRAD(Rho)y -0.4752490E-16 GRAD(Rho)z -0.1225962E-15 Laplacian 0.1927400E+00 (-1/4)Del**2(Rho)) -0.4818501E-01 Diamond 0.1009394E+00 Metallicity 0.2482746E+01 Ellipticity 0.4232997E-01 Gb(Abramov) 0.5206186E-01 Vb(Abramov) -0.5593872E-01 Hb(Abramov) -0.3876855E-02 Ex_ueg -0.1385749E-01 Ec_ueg -0.2453388E-02 Delta_ex -0.1597867E-01 Delta_ec 0.5846570E-02 Delta_et -0.6190455E-01 Pxc 0.5648307E+01 Qxc -0.2732999E+01 3,-1 52 3 -1 -0.726886 2.968348 2.170578 Rho 0.9285382E-01 |GRAD(Rho)| 0.7808378E-13 GRAD(Rho)x 0.5484499E-13 GRAD(Rho)y -0.3162204E-13 GRAD(Rho)z 0.4570722E-13 Laplacian 0.3739734E+00 (-1/4)Del**2(Rho)) -0.9349336E-01 Diamond 0.4259852E+00 Metallicity 0.3508370E+01 Ellipticity 0.2129030E-01 Gb(Abramov) 0.1169971E+00 Vb(Abramov) -0.1405009E+00 Hb(Abramov) -0.2350376E-01 Ex_ueg -0.3105404E-01 Ec_ueg -0.4894235E-02 Delta_ex -0.3583699E-01 Delta_ec 0.1062142E-01 Delta_et -0.1299932E+00 Pxc 0.6345025E+01 Qxc -0.3374031E+01 3,-1 53 3 -1 1.738803 2.965984 0.698639 Rho 0.1438674E+00 |GRAD(Rho)| 0.5391498E-15 GRAD(Rho)x 0.5384690E-15 GRAD(Rho)y 0.2321887E-16 GRAD(Rho)z 0.1394555E-16 Laplacian 0.6016860E+00 (-1/4)Del**2(Rho)) -0.1504215E+00 Diamond 0.1153957E+01 Metallicity 0.4523911E+01 Ellipticity 0.2000097E-01 Gb(Abramov) 0.2136966E+00 Vb(Abramov) -0.2769716E+00 Hb(Abramov) -0.6327507E-01 Ex_ueg -0.5567604E-01 Ec_ueg -0.8052104E-02 Delta_ex -0.6389723E-01 Delta_ec 0.1531656E-01 Delta_et -0.2024492E+00 Pxc 0.6914471E+01 Qxc -0.4171774E+01 3,-1 54 3 -1 0.135137 2.991912 3.445910 Rho 0.2538462E+00 |GRAD(Rho)| 0.1464264E-14 GRAD(Rho)x -0.1307006E-15 GRAD(Rho)y -0.1076721E-14 GRAD(Rho)z -0.9836966E-15 Laplacian 0.9173791E+00 (-1/4)Del**2(Rho)) -0.2293448E+00 Diamond 0.3457810E+01 Metallicity 0.7644495E+01 Ellipticity 0.1934770E-02 Gb(Abramov) 0.4451007E+00 Vb(Abramov) -0.6608566E+00 Hb(Abramov) -0.2157559E+00 Ex_ueg -0.1187078E+00 Ec_ueg -0.1540151E-01 Delta_ex -0.1124130E+00 Delta_ec 0.1980900E-01 Delta_et -0.2742359E+00 Pxc 0.7707544E+01 Qxc -0.5674844E+01 3,-1 55 3 -1 -0.157646 2.811187 -3.199718 Rho 0.2452770E+00 |GRAD(Rho)| 0.6901010E-08 GRAD(Rho)x -0.2784082E-09 GRAD(Rho)y 0.5462738E-08 GRAD(Rho)z -0.4207721E-08 Laplacian 0.9007484E+00 (-1/4)Del**2(Rho)) -0.2251871E+00 Diamond 0.3257959E+01 Metallicity 0.7352548E+01 Ellipticity 0.3045163E-01 Gb(Abramov) 0.4260745E+00 Vb(Abramov) -0.6269620E+00 Hb(Abramov) -0.2008874E+00 Ex_ueg -0.1133951E+00 Ec_ueg -0.1480466E-01 Delta_ex -0.1093862E+00 Delta_ec 0.1965675E-01 Delta_et -0.2719516E+00 Pxc 0.7659418E+01 Qxc -0.5564814E+01 3,-1 56 3 +1 1.809647 1.817487 1.824941 Rho 0.1163168E-01 |GRAD(Rho)| 0.2769552E-17 GRAD(Rho)x -0.1767867E-17 GRAD(Rho)y 0.2105756E-17 GRAD(Rho)z -0.3329562E-18 Laplacian 0.5688819E-01 (-1/4)Del**2(Rho)) -0.1422205E-01 Diamond 0.2192187E-02 Metallicity 0.7233165E+00 Ellipticity -0.1274138E+01 Gb(Abramov) 0.1119587E-01 Vb(Abramov) -0.8169696E-02 Hb(Abramov) 0.3026176E-02 Ex_ueg -0.1946442E-02 Ec_ueg -0.4425928E-03 Delta_ex -0.2775857E-02 Delta_ec 0.7427364E-03 Delta_et -0.5523539E-02 Pxc 0.4397818E+01 Qxc -0.3737338E+01 3,+1 57 3 +1 1.560206 -0.523933 -0.632390 Rho 0.1004801E-01 |GRAD(Rho)| 0.1862188E-16 GRAD(Rho)x 0.1541469E-16 GRAD(Rho)y -0.9724352E-17 GRAD(Rho)z -0.3820833E-17 Laplacian 0.4318900E-01 (-1/4)Del**2(Rho)) -0.1079725E-01 Diamond 0.1496357E-02 Metallicity 0.7465182E+00 Ellipticity -0.1444646E+01 Gb(Abramov) 0.8541558E-02 Vb(Abramov) -0.6285865E-02 Hb(Abramov) 0.2255693E-02 Ex_ueg -0.1601371E-02 Ec_ueg -0.3702254E-03 Delta_ex -0.2077479E-02 Delta_ec 0.6516515E-03 Delta_et -0.4601071E-02 Pxc 0.4325396E+01 Qxc -0.3188021E+01 3,+1 58 3 +1 1.748389 0.617662 0.484135 Rho 0.7560753E-02 |GRAD(Rho)| 0.5806182E-17 GRAD(Rho)x -0.6042702E-18 GRAD(Rho)y -0.3454898E-17 GRAD(Rho)z 0.4627125E-17 Laplacian 0.3120191E-01 (-1/4)Del**2(Rho)) -0.7800476E-02 Diamond 0.7366320E-03 Metallicity 0.6432411E+00 Ellipticity -0.1389718E+01 Gb(Abramov) 0.6036582E-02 Vb(Abramov) -0.4272688E-02 Hb(Abramov) 0.1763894E-02 Ex_ueg -0.1095986E-02 Ec_ueg -0.2587240E-03 Delta_ex -0.1399195E-02 Delta_ec 0.4733908E-03 Delta_et -0.3100872E-02 Pxc 0.4236121E+01 Qxc -0.2955686E+01 3,+1 59 3 +3 1.143531 1.155559 1.086527 Rho 0.4205623E-02 |GRAD(Rho)| 0.3464606E-17 GRAD(Rho)x -0.1554527E-17 GRAD(Rho)y -0.3019477E-17 GRAD(Rho)z 0.6853485E-18 Laplacian 0.1708575E-01 (-1/4)Del**2(Rho)) -0.4271436E-02 Diamond 0.1042774E-03 Metallicity 0.4419399E+00 Ellipticity -0.1947286E+00 Gb(Abramov) 0.3162244E-02 Vb(Abramov) -0.2053051E-02 Hb(Abramov) 0.1109192E-02 Ex_ueg -0.5013706E-03 Ec_ueg -0.1128894E-03 Delta_ex -0.5745886E-03 Delta_ec 0.9635527E-04 Delta_et -0.6780670E-03 Pxc 0.4441257E+01 Qxc -0.5963229E+01 3,+3 60 3 +1 -0.002341 -0.030808 2.804976 Rho 0.4178998E-02 |GRAD(Rho)| 0.7416335E-14 GRAD(Rho)x -0.1113627E-14 GRAD(Rho)y 0.7331067E-14 GRAD(Rho)z -0.1315997E-15 Laplacian 0.1711245E-01 (-1/4)Del**2(Rho)) -0.4278112E-02 Diamond 0.2892871E-03 Metallicity 0.4366042E+00 Ellipticity -0.1853722E+01 Gb(Abramov) 0.3163382E-02 Vb(Abramov) -0.2048651E-02 Hb(Abramov) 0.1114730E-02 Ex_ueg -0.4971429E-03 Ec_ueg -0.1117546E-03 Delta_ex -0.7935819E-03 Delta_ec 0.4876473E-03 Delta_et -0.2530235E-02 Pxc 0.4448522E+01 Qxc -0.1627369E+01 3,+1 61 3 +1 -2.055056 1.279345 1.087979 Rho 0.2746619E-01 |GRAD(Rho)| 0.3197241E-14 GRAD(Rho)x -0.2193379E-14 GRAD(Rho)y 0.2319123E-14 GRAD(Rho)z 0.1819485E-15 Laplacian 0.1092137E+00 (-1/4)Del**2(Rho)) -0.2730344E-01 Diamond 0.1700589E-01 Metallicity 0.1577611E+01 Ellipticity -0.6226953E+01 Gb(Abramov) 0.2538132E-01 Vb(Abramov) -0.2345921E-01 Hb(Abramov) 0.1922112E-02 Ex_ueg -0.6120444E-02 Ec_ueg -0.1213667E-02 Delta_ex -0.7037352E-02 Delta_ec 0.1980883E-02 Delta_et -0.1786879E-01 Pxc 0.5042935E+01 Qxc -0.3552634E+01 3,+1 62 3 +3 0.056903 -0.049170 2.483258 Rho 0.4079716E-02 |GRAD(Rho)| 0.2217552E-15 GRAD(Rho)x 0.2756229E-16 GRAD(Rho)y -0.1632314E-16 GRAD(Rho)z -0.2194293E-15 Laplacian 0.1683181E-01 (-1/4)Del**2(Rho)) -0.4207954E-02 Diamond 0.1683697E-03 Metallicity 0.4264473E+00 Ellipticity -0.2842960E+00 Gb(Abramov) 0.3104381E-02 Vb(Abramov) -0.2000808E-02 Hb(Abramov) 0.1103573E-02 Ex_ueg -0.4814578E-03 Ec_ueg -0.1075267E-03 Delta_ex -0.6464658E-03 Delta_ec 0.2467113E-03 Delta_et -0.1376827E-02 Pxc 0.4477563E+01 Qxc -0.2620333E+01 3,+3 63 3 +1 1.438546 0.933348 -2.043311 Rho 0.2832585E-01 |GRAD(Rho)| 0.4674397E-14 GRAD(Rho)x 0.4366318E-14 GRAD(Rho)y -0.1652735E-14 GRAD(Rho)z -0.2317647E-15 Laplacian 0.1099886E+00 (-1/4)Del**2(Rho)) -0.2749716E-01 Diamond 0.1616357E-01 Metallicity 0.1649061E+01 Ellipticity -0.3546341E+01 Gb(Abramov) 0.2588886E-01 Vb(Abramov) -0.2428055E-01 Hb(Abramov) 0.1608304E-02 Ex_ueg -0.6377183E-02 Ec_ueg -0.1257580E-02 Delta_ex -0.6988928E-02 Delta_ec 0.1715079E-02 Delta_et -0.1562477E-01 Pxc 0.5070996E+01 Qxc -0.4074989E+01 3,+1 64 3 -1 1.838740 0.651482 -1.604120 Rho 0.3538896E-01 |GRAD(Rho)| 0.4523314E-13 GRAD(Rho)x -0.3588976E-13 GRAD(Rho)y 0.9474314E-14 GRAD(Rho)z 0.2584955E-13 Laplacian 0.1329416E+00 (-1/4)Del**2(Rho)) -0.3323540E-01 Diamond 0.3986599E-01 Metallicity 0.1977266E+01 Ellipticity 0.1106626E+00 Gb(Abramov) 0.3310948E-01 Vb(Abramov) -0.3298355E-01 Hb(Abramov) 0.1259270E-03 Ex_ueg -0.8581083E-02 Ec_ueg -0.1624781E-02 Delta_ex -0.9887520E-02 Delta_ec 0.3694903E-02 Delta_et -0.3550896E-01 Pxc 0.5281377E+01 Qxc -0.2675989E+01 3,-1 65 3 +1 0.594526 0.504092 1.740226 Rho 0.8111310E-02 |GRAD(Rho)| 0.1137561E-13 GRAD(Rho)x 0.9433661E-14 GRAD(Rho)y -0.4573723E-14 GRAD(Rho)z 0.4414919E-14 Laplacian 0.3386123E-01 (-1/4)Del**2(Rho)) -0.8465308E-02 Diamond 0.8506759E-03 Metallicity 0.6663904E+00 Ellipticity -0.1370570E+01 Gb(Abramov) 0.6583739E-02 Vb(Abramov) -0.4702169E-02 Hb(Abramov) 0.1881569E-02 Ex_ueg -0.1203667E-02 Ec_ueg -0.2831681E-03 Delta_ex -0.1531015E-02 Delta_ec 0.4885924E-03 Delta_et -0.3279545E-02 Pxc 0.4250716E+01 Qxc -0.3133523E+01 3,+1 66 3 -1 2.004640 0.558071 2.735139 Rho 0.1021530E+00 |GRAD(Rho)| 0.3522047E-15 GRAD(Rho)x -0.1506905E-15 GRAD(Rho)y 0.2957026E-15 GRAD(Rho)z 0.1179002E-15 Laplacian 0.4303881E+00 (-1/4)Del**2(Rho)) -0.1075970E+00 Diamond 0.5557457E+00 Metallicity 0.3574141E+01 Ellipticity 0.3566268E-01 Gb(Abramov) 0.1358258E+00 Vb(Abramov) -0.1640547E+00 Hb(Abramov) -0.2822881E-01 Ex_ueg -0.3526848E-01 Ec_ueg -0.5455659E-02 Delta_ex -0.4225992E-01 Delta_ec 0.1213879E-01 Delta_et -0.1516688E+00 Pxc 0.6464569E+01 Qxc -0.3481396E+01 3,-1 67 3 -1 2.149860 0.814153 -2.879523 Rho 0.1762345E+00 |GRAD(Rho)| 0.6056401E-15 GRAD(Rho)x 0.5448116E-15 GRAD(Rho)y -0.2593412E-15 GRAD(Rho)z 0.5217723E-16 Laplacian 0.6840399E+00 (-1/4)Del**2(Rho)) -0.1710100E+00 Diamond 0.1691109E+01 Metallicity 0.5580630E+01 Ellipticity 0.5278836E-01 Gb(Abramov) 0.2730639E+00 Vb(Abramov) -0.3751178E+00 Hb(Abramov) -0.1020539E+00 Ex_ueg -0.7297480E-01 Ec_ueg -0.1014355E-01 Delta_ex -0.7653150E-01 Delta_ec 0.1678445E-01 Delta_et -0.2283336E+00 Pxc 0.7194207E+01 Qxc -0.4559666E+01 3,-1 68 3 -1 2.243360 -0.745277 2.984609 Rho 0.9362845E-01 |GRAD(Rho)| 0.1928400E-15 GRAD(Rho)x 0.2703052E-16 GRAD(Rho)y 0.1827626E-15 GRAD(Rho)z -0.5526721E-16 Laplacian 0.3777107E+00 (-1/4)Del**2(Rho)) -0.9442768E-01 Diamond 0.4383997E+00 Metallicity 0.3522088E+01 Ellipticity 0.2712314E-01 Gb(Abramov) 0.1183822E+00 Vb(Abramov) -0.1423368E+00 Hb(Abramov) -0.2395454E-01 Ex_ueg -0.3139994E-01 Ec_ueg -0.4940730E-02 Delta_ex -0.3633581E-01 Delta_ec 0.1083564E-01 Delta_et -0.1329821E+00 Pxc 0.6355324E+01 Qxc -0.3353360E+01 3,-1 69 3 -1 0.683329 -1.594117 1.856580 Rho 0.3033013E-01 |GRAD(Rho)| 0.1884589E-15 GRAD(Rho)x 0.1410173E-15 GRAD(Rho)y 0.3064952E-16 GRAD(Rho)z 0.1212085E-15 Laplacian 0.1191874E+00 (-1/4)Del**2(Rho)) -0.2979685E-01 Diamond 0.3013072E-01 Metallicity 0.1705454E+01 Ellipticity 0.1289483E+00 Gb(Abramov) 0.2833409E-01 Vb(Abramov) -0.2687133E-01 Hb(Abramov) 0.1462759E-02 Ex_ueg -0.6985821E-02 Ec_ueg -0.1360648E-02 Delta_ex -0.8629436E-02 Delta_ec 0.3489156E-02 Delta_et -0.3214760E-01 Pxc 0.5134185E+01 Qxc -0.2473216E+01 3,-1 70 3 +1 2.169992 1.494603 -0.985091 Rho 0.1846672E-01 |GRAD(Rho)| 0.1300076E-16 GRAD(Rho)x 0.1137734E-16 GRAD(Rho)y 0.5147813E-17 GRAD(Rho)z 0.3616086E-17 Laplacian 0.6498482E-01 (-1/4)Del**2(Rho)) -0.1624620E-01 Diamond 0.4651870E-02 Metallicity 0.1368099E+01 Ellipticity -0.2075934E+01 Gb(Abramov) 0.1453521E-01 Vb(Abramov) -0.1282421E-01 Hb(Abramov) 0.1710998E-02 Ex_ueg -0.3604996E-02 Ec_ueg -0.7657630E-03 Delta_ex -0.3575748E-02 Delta_ec 0.8260800E-03 Delta_et -0.6874988E-02 Pxc 0.4707718E+01 Qxc -0.4328573E+01 3,+1 71 3 -1 3.020777 3.509034 0.111482 Rho 0.2402181E+00 |GRAD(Rho)| 0.8743675E-15 GRAD(Rho)x -0.5453537E-15 GRAD(Rho)y -0.6639112E-15 GRAD(Rho)z -0.1622644E-15 Laplacian 0.8448354E+00 (-1/4)Del**2(Rho)) -0.2112088E+00 Diamond 0.3013818E+01 Metallicity 0.7571537E+01 Ellipticity 0.1306249E-01 Gb(Abramov) 0.4073351E+00 Vb(Abramov) -0.6034614E+00 Hb(Abramov) -0.1961263E+00 Ex_ueg -0.1102874E+00 Ec_ueg -0.1445419E-01 Delta_ex -0.1022177E+00 Delta_ec 0.1887270E-01 Delta_et -0.2623766E+00 Pxc 0.7630135E+01 Qxc -0.5416168E+01 3,-1 72 3 -1 -3.879945 -1.439396 1.107352 Rho 0.3322158E+00 |GRAD(Rho)| 0.5980061E-15 GRAD(Rho)x -0.3202030E-15 GRAD(Rho)y -0.4493493E-15 GRAD(Rho)z -0.2305788E-15 Laplacian -0.1766146E+01 (-1/4)Del**2(Rho)) 0.4415366E+00 Diamond 0.6329389E+01 Metallicity -0.6217565E+01 Ellipticity 0.3542992E-02 Gb(Abramov) 0.1631893E+00 Vb(Abramov) -0.7679153E+00 Hb(Abramov) -0.6047259E+00 Ex_ueg -0.1699334E+00 Ec_ueg -0.2104752E-01 Delta_ex 0.1789186E+00 Delta_ec 0.6084106E-01 Delta_et -0.1469513E+01 Pxc 0.8073798E+01 Qxc 0.2940754E+01 3,-1 73 3 -1 -1.582029 1.805765 0.648123 Rho 0.3807287E-01 |GRAD(Rho)| 0.1672797E-12 GRAD(Rho)x 0.7305249E-13 GRAD(Rho)y 0.1057690E-12 GRAD(Rho)z 0.1070456E-12 Laplacian 0.1435794E+00 (-1/4)Del**2(Rho)) -0.3589484E-01 Diamond 0.4797672E-01 Metallicity 0.2067984E+01 Ellipticity 0.6230473E-01 Gb(Abramov) 0.3630155E-01 Vb(Abramov) -0.3670827E-01 Hb(Abramov) -0.4067145E-03 Ex_ueg -0.9459596E-02 Ec_ueg -0.1767058E-02 Delta_ex -0.1090132E-01 Delta_ec 0.4034714E-02 Delta_et -0.3954546E-01 Pxc 0.5353303E+01 Qxc -0.2701882E+01 3,-1 74 3 -1 -0.826395 0.251984 -1.960062 Rho 0.7622149E-02 |GRAD(Rho)| 0.1794818E-14 GRAD(Rho)x 0.1181318E-14 GRAD(Rho)y 0.1304338E-14 GRAD(Rho)z 0.3529347E-15 Laplacian 0.2786658E-01 (-1/4)Del**2(Rho)) -0.6966645E-02 Diamond 0.1133958E-02 Metallicity 0.7300040E+00 Ellipticity 0.1195937E+02 Gb(Abramov) 0.5492043E-02 Vb(Abramov) -0.4017441E-02 Hb(Abramov) 0.1474602E-02 Ex_ueg -0.1107869E-02 Ec_ueg -0.2614431E-03 Delta_ex -0.1500240E-02 Delta_ec 0.8657753E-03 Delta_et -0.5338014E-02 Pxc 0.4237514E+01 Qxc -0.1732828E+01 3,-1 75 3 +1 -0.795789 0.281717 -1.938284 Rho 0.7621609E-02 |GRAD(Rho)| 0.2720501E-14 GRAD(Rho)x 0.1860638E-14 GRAD(Rho)y 0.1890078E-14 GRAD(Rho)z 0.6056047E-15 Laplacian 0.2774226E-01 (-1/4)Del**2(Rho)) -0.6935566E-02 Diamond 0.1065992E-02 Metallicity 0.7331886E+00 Ellipticity -0.1325848E+02 Gb(Abramov) 0.5471223E-02 Vb(Abramov) -0.4006881E-02 Hb(Abramov) 0.1464342E-02 Ex_ueg -0.1107764E-02 Ec_ueg -0.2614191E-03 Delta_ex -0.1460284E-02 Delta_ec 0.8025648E-03 Delta_et -0.4970766E-02 Pxc 0.4237502E+01 Qxc -0.1819522E+01 3,+1 76 3 +1 -0.479833 -0.609531 1.592845 Rho 0.9622563E-02 |GRAD(Rho)| 0.1286854E-16 GRAD(Rho)x 0.5734810E-17 GRAD(Rho)y 0.5763407E-17 GRAD(Rho)z -0.9974686E-17 Laplacian 0.4114023E-01 (-1/4)Del**2(Rho)) -0.1028506E-01 Diamond 0.1365462E-02 Metallicity 0.7291738E+00 Ellipticity -0.1453136E+01 Gb(Abramov) 0.8106637E-02 Vb(Abramov) -0.5928217E-02 Hb(Abramov) 0.2178420E-02 Ex_ueg -0.1511609E-02 Ec_ueg -0.3509615E-03 Delta_ex -0.1965819E-02 Delta_ec 0.6358180E-03 Delta_et -0.4428156E-02 Pxc 0.4307050E+01 Qxc -0.3091796E+01 3,+1 77 3 -1 -0.799798 1.848721 3.040665 Rho 0.1514015E+00 |GRAD(Rho)| 0.4548246E-12 GRAD(Rho)x 0.3703830E-12 GRAD(Rho)y 0.2490326E-12 GRAD(Rho)z -0.8754809E-13 Laplacian 0.5872235E+00 (-1/4)Del**2(Rho)) -0.1468059E+00 Diamond 0.1214343E+01 Metallicity 0.5046921E+01 Ellipticity 0.2783505E-01 Gb(Abramov) 0.2213569E+00 Vb(Abramov) -0.2959078E+00 Hb(Abramov) -0.7455098E-01 Ex_ueg -0.5959710E-01 Ec_ueg -0.8533288E-02 Delta_ex -0.6331460E-01 Delta_ec 0.1505745E-01 Delta_et -0.2011529E+00 Pxc 0.6984072E+01 Qxc -0.4204868E+01 3,-1 78 3 -1 0.378827 1.478651 -1.720523 Rho 0.6229638E-01 |GRAD(Rho)| 0.7359227E-16 GRAD(Rho)x -0.4115818E-16 GRAD(Rho)y 0.5231953E-16 GRAD(Rho)z 0.3137664E-16 Laplacian 0.2339493E+00 (-1/4)Del**2(Rho)) -0.5848732E-01 Diamond 0.1574453E+00 Metallicity 0.2883563E+01 Ellipticity 0.2322170E-01 Gb(Abramov) 0.6710019E-01 Vb(Abramov) -0.7571306E-01 Hb(Abramov) -0.8612871E-02 Ex_ueg -0.1823904E-01 Ec_ueg -0.3105070E-02 Delta_ex -0.2028274E-01 Delta_ec 0.6817288E-02 Delta_et -0.7598441E-01 Pxc 0.5873956E+01 Qxc -0.2975192E+01 3,-1 79 3 -1 -0.407814 1.615708 1.815667 Rho 0.4028851E-01 |GRAD(Rho)| 0.7603976E-16 GRAD(Rho)x -0.2032826E-16 GRAD(Rho)y 0.5421350E-16 GRAD(Rho)z -0.4929202E-16 Laplacian 0.1516110E+00 (-1/4)Del**2(Rho)) -0.3790276E-01 Diamond 0.5518628E-01 Metallicity 0.2152043E+01 Ellipticity 0.7046113E-01 Gb(Abramov) 0.3886323E-01 Vb(Abramov) -0.3982371E-01 Hb(Abramov) -0.9604768E-03 Ex_ueg -0.1020062E-01 Ec_ueg -0.1885547E-02 Delta_ex -0.1170249E-01 Delta_ec 0.4307214E-02 Delta_et -0.4286328E-01 Pxc 0.5409901E+01 Qxc -0.2716951E+01 3,-1 80 3 +1 0.938581 2.158061 -1.397674 Rho 0.2504287E-01 |GRAD(Rho)| 0.4376482E-16 GRAD(Rho)x -0.1344961E-16 GRAD(Rho)y -0.4133842E-16 GRAD(Rho)z 0.5059846E-17 Laplacian 0.9603699E-01 (-1/4)Del**2(Rho)) -0.2400925E-01 Diamond 0.1171796E-01 Metallicity 0.1538089E+01 Ellipticity -0.2778778E+01 Gb(Abramov) 0.2216089E-01 Vb(Abramov) -0.2031253E-01 Hb(Abramov) 0.1848357E-02 Ex_ueg -0.5411244E-02 Ec_ueg -0.1090873E-02 Delta_ex -0.5881197E-02 Delta_ec 0.1460922E-02 Delta_et -0.1294017E-01 Pxc 0.4960473E+01 Qxc -0.4025675E+01 3,+1 81 3 +1 -0.618636 1.497334 -0.527048 Rho 0.1100482E-01 |GRAD(Rho)| 0.9578395E-17 GRAD(Rho)x -0.7005102E-18 GRAD(Rho)y -0.2629179E-18 GRAD(Rho)z -0.9549126E-17 Laplacian 0.4835787E-01 (-1/4)Del**2(Rho)) -0.1208947E-01 Diamond 0.1853768E-02 Metallicity 0.7758619E+00 Ellipticity -0.1429825E+01 Gb(Abramov) 0.9622938E-02 Vb(Abramov) -0.7156408E-02 Hb(Abramov) 0.2466530E-02 Ex_ueg -0.1807850E-02 Ec_ueg -0.4138252E-03 Delta_ex -0.2366605E-02 Delta_ec 0.7046144E-03 Delta_et -0.5110579E-02 Pxc 0.4368632E+01 Qxc -0.3358724E+01 3,+1 82 3 -1 0.763012 1.599286 -2.989302 Rho 0.1175822E+00 |GRAD(Rho)| 0.4599158E-15 GRAD(Rho)x 0.3775056E-15 GRAD(Rho)y -0.1504398E-15 GRAD(Rho)z -0.2153598E-15 Laplacian 0.4636583E+00 (-1/4)Del**2(Rho)) -0.1159146E+00 Diamond 0.7161906E+00 Metallicity 0.4194222E+01 Ellipticity 0.2514870E-01 Gb(Abramov) 0.1583049E+00 Vb(Abramov) -0.2006953E+00 Hb(Abramov) -0.4239038E-01 Ex_ueg -0.4254423E-01 Ec_ueg -0.6401916E-02 Delta_ex -0.4715135E-01 Delta_ec 0.1284034E-01 Delta_et -0.1650358E+00 Pxc 0.6645547E+01 Qxc -0.3672127E+01 3,-1 83 3 -1 0.698106 1.697420 2.912808 Rho 0.1852656E+00 |GRAD(Rho)| 0.1610214E-13 GRAD(Rho)x -0.1141464E-13 GRAD(Rho)y 0.1124198E-13 GRAD(Rho)z -0.1613239E-14 Laplacian 0.7720991E+00 (-1/4)Del**2(Rho)) -0.1930248E+00 Diamond 0.2001571E+01 Metallicity 0.5373594E+01 Ellipticity 0.3029900E-01 Gb(Abramov) 0.3015560E+00 Vb(Abramov) -0.4100872E+00 Hb(Abramov) -0.1085312E+00 Ex_ueg -0.7800304E-01 Ec_ueg -0.1073809E-01 Delta_ex -0.8728573E-01 Delta_ec 0.1835832E-01 Delta_et -0.2500324E+00 Pxc 0.7264147E+01 Qxc -0.4754559E+01 3,-1 84 3 -1 0.168062 -2.018744 -0.894020 Rho 0.8081125E-02 |GRAD(Rho)| 0.1623221E-13 GRAD(Rho)x 0.1242948E-13 GRAD(Rho)y -0.9325958E-14 GRAD(Rho)z -0.4692435E-14 Laplacian 0.3123568E-01 (-1/4)Del**2(Rho)) -0.7808919E-02 Diamond 0.1683805E-02 Metallicity 0.7179299E+00 Ellipticity 0.7761182E+00 Gb(Abramov) 0.6140322E-02 Vb(Abramov) -0.4471725E-02 Hb(Abramov) 0.1668597E-02 Ex_ueg -0.1197699E-02 Ec_ueg -0.2818244E-03 Delta_ex -0.1853089E-02 Delta_ec 0.1240049E-02 Delta_et -0.7678553E-02 Pxc 0.4249805E+01 Qxc -0.1494368E+01 3,-1 85 3 -1 1.666097 -2.975867 0.784616 Rho 0.9705082E-01 |GRAD(Rho)| 0.1968623E-15 GRAD(Rho)x -0.1402585E-15 GRAD(Rho)y -0.1271396E-15 GRAD(Rho)z 0.5401699E-16 Laplacian 0.3765075E+00 (-1/4)Del**2(Rho)) -0.9412687E-01 Diamond 0.4579079E+00 Metallicity 0.3751212E+01 Ellipticity 0.1943054E-01 Gb(Abramov) 0.1215995E+00 Vb(Abramov) -0.1490722E+00 Hb(Abramov) -0.2747268E-01 Ex_ueg -0.3293952E-01 Ec_ueg -0.5146750E-02 Delta_ex -0.3654856E-01 Delta_ec 0.1076676E-01 Delta_et -0.1331758E+00 Pxc 0.6400063E+01 Qxc -0.3394573E+01 3,-1 86 3 -1 1.525235 -2.980972 -0.647338 Rho 0.2343341E+00 |GRAD(Rho)| 0.6566289E-15 GRAD(Rho)x 0.2478486E-15 GRAD(Rho)y 0.4618430E-15 GRAD(Rho)z 0.3955170E-15 Laplacian 0.8855258E+00 (-1/4)Del**2(Rho)) -0.2213815E+00 Diamond 0.3020325E+01 Metallicity 0.6931136E+01 Ellipticity 0.1990723E-01 Gb(Abramov) 0.4033251E+00 Vb(Abramov) -0.5852688E+00 Hb(Abramov) -0.1819437E+00 Ex_ueg -0.1067003E+00 Ec_ueg -0.1404833E-01 Delta_ex -0.1061998E+00 Delta_ec 0.1947699E-01 Delta_et -0.2685940E+00 Pxc 0.7595234E+01 Qxc -0.5452578E+01 3,-1 87 3 +1 0.428175 -1.839901 -0.630055 Rho 0.7690074E-02 |GRAD(Rho)| 0.5011170E-14 GRAD(Rho)x 0.2740324E-14 GRAD(Rho)y -0.3400979E-14 GRAD(Rho)z 0.2456784E-14 Laplacian 0.2907541E-01 (-1/4)Del**2(Rho)) -0.7268852E-02 Diamond 0.9062732E-03 Metallicity 0.7100760E+00 Ellipticity -0.2075579E+01 Gb(Abramov) 0.5706141E-02 Vb(Abramov) -0.4143430E-02 Hb(Abramov) 0.1562711E-02 Ex_ueg -0.1121052E-02 Ec_ueg -0.2644533E-03 Delta_ex -0.1415921E-02 Delta_ec 0.6314779E-03 Delta_et -0.4006939E-02 Pxc 0.4239131E+01 Qxc -0.2242233E+01 3,+1 88 3 +1 0.952471 -2.013608 1.475053 Rho 0.2501247E-01 |GRAD(Rho)| 0.3687319E-16 GRAD(Rho)x 0.5805285E-17 GRAD(Rho)y -0.7539264E-17 GRAD(Rho)z -0.3562430E-16 Laplacian 0.9778814E-01 (-1/4)Del**2(Rho)) -0.2444703E-01 Diamond 0.1265637E-01 Metallicity 0.1507491E+01 Ellipticity -0.3541449E+01 Gb(Abramov) 0.2244030E-01 Vb(Abramov) -0.2043357E-01 Hb(Abramov) 0.2006732E-02 Ex_ueg -0.5402488E-02 Ec_ueg -0.1089342E-02 Delta_ex -0.6067289E-02 Delta_ec 0.1631870E-02 Delta_et -0.1441296E-01 Pxc 0.4959405E+01 Qxc -0.3717996E+01 3,+1 89 3 -1 1.550540 -1.697943 0.390273 Rho 0.5230238E-01 |GRAD(Rho)| 0.5358090E-16 GRAD(Rho)x -0.1073191E-16 GRAD(Rho)y 0.5145175E-16 GRAD(Rho)z 0.1041427E-16 Laplacian 0.1995305E+00 (-1/4)Del**2(Rho)) -0.4988264E-01 Diamond 0.1090897E+00 Metallicity 0.2526230E+01 Ellipticity 0.2247502E-01 Gb(Abramov) 0.5425759E-01 Vb(Abramov) -0.5863255E-01 Hb(Abramov) -0.4374958E-02 Ex_ueg -0.1444598E-01 Ec_ueg -0.2542531E-02 Delta_ex -0.1667465E-01 Delta_ec 0.6056146E-02 Delta_et -0.6464980E-01 Pxc 0.5681733E+01 Qxc -0.2753343E+01 3,-1 90 3 +1 2.170459 -1.412028 0.911038 Rho 0.2504521E-01 |GRAD(Rho)| 0.1013206E-15 GRAD(Rho)x 0.8450870E-16 GRAD(Rho)y 0.2485559E-17 GRAD(Rho)z 0.5583866E-16 Laplacian 0.9599715E-01 (-1/4)Del**2(Rho)) -0.2399929E-01 Diamond 0.1068627E-01 Metallicity 0.1538967E+01 Ellipticity -0.2211847E+01 Gb(Abramov) 0.2215521E-01 Vb(Abramov) -0.2031113E-01 Hb(Abramov) 0.1844077E-02 Ex_ueg -0.5411919E-02 Ec_ueg -0.1090991E-02 Delta_ex -0.5767492E-02 Delta_ec 0.1261396E-02 Delta_et -0.1122428E-01 Pxc 0.4960555E+01 Qxc -0.4572310E+01 3,+1 91 3 -1 2.870306 -3.216287 -0.148105 Rho 0.2350943E+00 |GRAD(Rho)| 0.2628866E-15 GRAD(Rho)x 0.2542454E-16 GRAD(Rho)y -0.2615638E-15 GRAD(Rho)z -0.6881296E-17 Laplacian 0.8548570E+00 (-1/4)Del**2(Rho)) -0.2137142E+00 Diamond 0.2959878E+01 Metallicity 0.7218660E+01 Ellipticity 0.2518477E-01 Gb(Abramov) 0.3995979E+00 Vb(Abramov) -0.5854815E+00 Hb(Abramov) -0.1858836E+00 Ex_ueg -0.1071621E+00 Ec_ueg -0.1410066E-01 Delta_ex -0.1027878E+00 Delta_ec 0.1910460E-01 Delta_et -0.2648811E+00 Pxc 0.7599795E+01 Qxc -0.5380263E+01 3,-1 92 3 -1 2.803225 -2.008113 0.698845 Rho 0.6012070E-01 |GRAD(Rho)| 0.6076874E-16 GRAD(Rho)x 0.3863741E-16 GRAD(Rho)y 0.4283573E-16 GRAD(Rho)z 0.1910737E-16 Laplacian 0.2402658E+00 (-1/4)Del**2(Rho)) -0.6006645E-01 Diamond 0.1587665E+00 Metallicity 0.2646232E+01 Ellipticity 0.1154946E-01 Gb(Abramov) 0.6653593E-01 Vb(Abramov) -0.7300540E-01 Hb(Abramov) -0.6469473E-02 Ex_ueg -0.1739470E-01 Ec_ueg -0.2981505E-02 Delta_ex -0.2079979E-01 Delta_ec 0.7286275E-02 Delta_et -0.8062459E-01 Pxc 0.5834202E+01 Qxc -0.2854654E+01 3,-1 93 3 -1 2.455025 -1.859678 -0.766914 Rho 0.1137147E+00 |GRAD(Rho)| 0.3562434E-14 GRAD(Rho)x -0.2193019E-14 GRAD(Rho)y 0.2798238E-14 GRAD(Rho)z 0.2268625E-15 Laplacian 0.4862320E+00 (-1/4)Del**2(Rho)) -0.1215580E+00 Diamond 0.7158203E+00 Metallicity 0.3782661E+01 Ellipticity 0.2600192E-01 Gb(Abramov) 0.1576741E+00 Vb(Abramov) -0.1937902E+00 Hb(Abramov) -0.3611612E-01 Ex_ueg -0.4068871E-01 Ec_ueg -0.6163080E-02 Delta_ex -0.4897776E-01 Delta_ec 0.1342402E-01 Delta_et -0.1712630E+00 Pxc 0.6602010E+01 Qxc -0.3648516E+01 3,-1 94 3 -1 3.130994 -0.819056 1.855361 Rho 0.2034475E+00 |GRAD(Rho)| 0.3533764E-11 GRAD(Rho)x 0.1111722E-11 GRAD(Rho)y -0.2807369E-11 GRAD(Rho)z -0.1835823E-11 Laplacian 0.7617608E+00 (-1/4)Del**2(Rho)) -0.1904402E+00 Diamond 0.2225413E+01 Metallicity 0.6366224E+01 Ellipticity 0.4975670E-01 Gb(Abramov) 0.3290243E+00 Vb(Abramov) -0.4676084E+00 Hb(Abramov) -0.1385841E+00 Ex_ueg -0.8837341E-01 Ec_ueg -0.1194906E-01 Delta_ex -0.8829723E-01 Delta_ec 0.1784170E-01 Delta_et -0.2456100E+00 Pxc 0.7395848E+01 Qxc -0.4948924E+01 3,-1 95 3 -1 2.786281 -0.460694 -1.829963 Rho 0.1707101E+00 |GRAD(Rho)| 0.2295692E-16 GRAD(Rho)x 0.1065906E-16 GRAD(Rho)y -0.1799776E-16 GRAD(Rho)z -0.9459664E-17 Laplacian 0.7240204E+00 (-1/4)Del**2(Rho)) -0.1810051E+00 Diamond 0.1695409E+01 Metallicity 0.4999897E+01 Ellipticity 0.2534342E-01 Gb(Abramov) 0.2715045E+00 Vb(Abramov) -0.3620040E+00 Hb(Abramov) -0.9049945E-01 Ex_ueg -0.6994081E-01 Ec_ueg -0.9782186E-02 Delta_ex -0.8013235E-01 Delta_ec 0.1750294E-01 Delta_et -0.2361121E+00 Pxc 0.7149814E+01 Qxc -0.4578222E+01 3,-1 96 3 +1 1.374995 -1.098216 2.195794 Rho 0.1910230E-01 |GRAD(Rho)| 0.6378014E-12 GRAD(Rho)x -0.3194309E-12 GRAD(Rho)y 0.1284505E-12 GRAD(Rho)z -0.5368939E-12 Laplacian 0.6783130E-01 (-1/4)Del**2(Rho)) -0.1695783E-01 Diamond 0.5703866E-02 Metallicity 0.1386732E+01 Ellipticity -0.2713894E+01 Gb(Abramov) 0.1522454E-01 Vb(Abramov) -0.1349126E-01 Hb(Abramov) 0.1733283E-02 Ex_ueg -0.3771371E-02 Ec_ueg -0.7966237E-03 Delta_ex -0.3862790E-02 Delta_ec 0.1033246E-02 Delta_et -0.8575565E-02 Pxc 0.4734194E+01 Qxc -0.3738500E+01 3,+1 97 3 -1 3.506731 0.115618 2.986549 Rho 0.2491425E+00 |GRAD(Rho)| 0.7733216E-08 GRAD(Rho)x 0.5602953E-08 GRAD(Rho)y 0.1335423E-08 GRAD(Rho)z 0.5160057E-08 Laplacian 0.9010362E+00 (-1/4)Del**2(Rho)) -0.2252591E+00 Diamond 0.3323996E+01 Metallicity 0.7544273E+01 Ellipticity 0.9138290E-02 Gb(Abramov) 0.4334087E+00 Vb(Abramov) -0.6415583E+00 Hb(Abramov) -0.2081496E+00 Ex_ueg -0.1157841E+00 Ec_ueg -0.1507340E-01 Delta_ex -0.1098863E+00 Delta_ec 0.1959813E-01 Delta_et -0.2713679E+00 Pxc 0.7681353E+01 Qxc -0.5606980E+01 3,-1 98 3 -1 3.534239 0.189814 -2.989100 Rho 0.2523834E+00 |GRAD(Rho)| 0.8964866E-14 GRAD(Rho)x 0.8141708E-14 GRAD(Rho)y -0.3751014E-14 GRAD(Rho)z 0.1063602E-15 Laplacian 0.9136077E+00 (-1/4)Del**2(Rho)) -0.2284019E+00 Diamond 0.3419140E+01 Metallicity 0.7602472E+01 Ellipticity 0.5357569E-02 Gb(Abramov) 0.4416712E+00 Vb(Abramov) -0.6549404E+00 Hb(Abramov) -0.2132692E+00 Ex_ueg -0.1177966E+00 Ec_ueg -0.1529934E-01 Delta_ex -0.1117780E+00 Delta_ec 0.1975734E-01 Delta_et -0.2734706E+00 Pxc 0.7699457E+01 Qxc -0.5657544E+01 3,-1 99 3 -1 1.618610 1.870166 -0.475923 Rho 0.3046827E-01 |GRAD(Rho)| 0.1181921E-13 GRAD(Rho)x 0.3451729E-14 GRAD(Rho)y 0.1070584E-13 GRAD(Rho)z -0.3628283E-14 Laplacian 0.1205604E+00 (-1/4)Del**2(Rho)) -0.3014010E-01 Diamond 0.3043741E-01 Metallicity 0.1698850E+01 Ellipticity 0.2348412E+00 Gb(Abramov) 0.2862731E-01 Vb(Abramov) -0.2711453E-01 Hb(Abramov) 0.1512783E-02 Ex_ueg -0.7028277E-02 Ec_ueg -0.1367787E-02 Delta_ex -0.8719374E-02 Delta_ec 0.3495108E-02 Delta_et -0.3224447E-01 Pxc 0.5138431E+01 Qxc -0.2494737E+01 3,-1 100 3 -1 -2.880211 2.094087 0.868450 Rho 0.1740026E+00 |GRAD(Rho)| 0.1454179E-14 GRAD(Rho)x 0.7410793E-15 GRAD(Rho)y 0.1018879E-14 GRAD(Rho)z -0.7261715E-15 Laplacian 0.6773389E+00 (-1/4)Del**2(Rho)) -0.1693347E+00 Diamond 0.1648837E+01 Metallicity 0.5517384E+01 Ellipticity 0.5145507E-01 Gb(Abramov) 0.2686039E+00 Vb(Abramov) -0.3678731E+00 Hb(Abramov) -0.9926920E-01 Ex_ueg -0.7174515E-01 Ec_ueg -0.9997341E-02 Delta_ex -0.7553807E-01 Delta_ec 0.1667123E-01 Delta_et -0.2264562E+00 Pxc 0.7176423E+01 Qxc -0.4531044E+01 3,-1 101 3 -1 -3.015150 3.433430 0.155640 Rho 0.2533306E+00 |GRAD(Rho)| 0.2518498E-13 GRAD(Rho)x 0.1722158E-13 GRAD(Rho)y -0.1745370E-13 GRAD(Rho)z 0.5750527E-14 Laplacian 0.9195883E+00 (-1/4)Del**2(Rho)) -0.2298971E+00 Diamond 0.3451908E+01 Metallicity 0.7600331E+01 Ellipticity 0.6534245E-02 Gb(Abramov) 0.4444804E+00 Vb(Abramov) -0.6590637E+00 Hb(Abramov) -0.2145833E+00 Ex_ueg -0.1183864E+00 Ec_ueg -0.1536548E-01 Delta_ex -0.1125950E+00 Delta_ec 0.1981818E-01 Delta_et -0.2741122E+00 Pxc 0.7704700E+01 Qxc -0.5681396E+01 3,-1 102 3 -1 -1.971833 0.739892 2.858880 Rho 0.1319718E+00 |GRAD(Rho)| 0.1276909E-15 GRAD(Rho)x -0.5289551E-16 GRAD(Rho)y -0.1155082E-15 GRAD(Rho)z -0.1284102E-16 Laplacian 0.5325417E+00 (-1/4)Del**2(Rho)) -0.1331354E+00 Diamond 0.9295815E+00 Metallicity 0.4426508E+01 Ellipticity 0.4195014E-01 Gb(Abramov) 0.1869778E+00 Vb(Abramov) -0.2408201E+00 Hb(Abramov) -0.5384235E-01 Ex_ueg -0.4962415E-01 Ec_ueg -0.7299639E-02 Delta_ex -0.5548305E-01 Delta_ec 0.1403029E-01 Delta_et -0.1833948E+00 Pxc 0.6798165E+01 Qxc -0.3954518E+01 3,-1 103 3 -1 -0.701783 1.453396 -3.033052 Rho 0.2477706E+00 |GRAD(Rho)| 0.3711818E-15 GRAD(Rho)x 0.3076966E-15 GRAD(Rho)y 0.2037216E-15 GRAD(Rho)z -0.3995285E-16 Laplacian 0.9247946E+00 (-1/4)Del**2(Rho)) -0.2311986E+00 Diamond 0.3376320E+01 Metallicity 0.7283120E+01 Ellipticity 0.2089752E-01 Gb(Abramov) 0.4347737E+00 Vb(Abramov) -0.6383487E+00 Hb(Abramov) -0.2035750E+00 Ex_ueg -0.1149348E+00 Ec_ueg -0.1497792E-01 Delta_ex -0.1125556E+00 Delta_ec 0.2003268E-01 Delta_et -0.2768157E+00 Pxc 0.7673611E+01 Qxc -0.5618601E+01 3,-1 104 3 -1 -0.426212 -1.811344 2.828065 Rho 0.1419628E+00 |GRAD(Rho)| 0.4365542E-14 GRAD(Rho)x -0.2548715E-14 GRAD(Rho)y -0.3071491E-14 GRAD(Rho)z -0.1768601E-14 Laplacian 0.6092777E+00 (-1/4)Del**2(Rho)) -0.1523194E+00 Diamond 0.1142171E+01 Metallicity 0.4369404E+01 Ellipticity 0.1329496E-01 Gb(Abramov) 0.2124705E+00 Vb(Abramov) -0.2726215E+00 Hb(Abramov) -0.6015104E-01 Ex_ueg -0.5469545E-01 Ec_ueg -0.7931020E-02 Delta_ex -0.6440939E-01 Delta_ec 0.1541163E-01 Delta_et -0.2029914E+00 Pxc 0.6896395E+01 Qxc -0.4179273E+01 3,-1 105 3 -1 1.867935 -0.445474 1.599088 Rho 0.3832844E-01 |GRAD(Rho)| 0.7831594E-12 GRAD(Rho)x 0.7466478E-12 GRAD(Rho)y -0.9354369E-13 GRAD(Rho)z 0.2170375E-12 Laplacian 0.1462223E+00 (-1/4)Del**2(Rho)) -0.3655558E-01 Diamond 0.4983355E-01 Metallicity 0.2053374E+01 Ellipticity 0.1070523E+00 Gb(Abramov) 0.3688076E-01 Vb(Abramov) -0.3720595E-01 Hb(Abramov) -0.3251878E-03 Ex_ueg -0.9544355E-02 Ec_ueg -0.1780679E-02 Delta_ex -0.1115294E-01 Delta_ec 0.4166583E-02 Delta_et -0.4091635E-01 Pxc 0.5359954E+01 Qxc -0.2676758E+01 3,-1 106 3 -1 2.747127 2.034434 0.581548 Rho 0.1036629E+00 |GRAD(Rho)| 0.5803441E-13 GRAD(Rho)x -0.1345855E-13 GRAD(Rho)y 0.4695036E-13 GRAD(Rho)z -0.3134525E-13 Laplacian 0.4396289E+00 (-1/4)Del**2(Rho)) -0.1099072E+00 Diamond 0.5705106E+00 Metallicity 0.3585636E+01 Ellipticity 0.3061913E-01 Gb(Abramov) 0.1389527E+00 Vb(Abramov) -0.1679982E+00 Hb(Abramov) -0.2904547E-01 Ex_ueg -0.3596525E-01 Ec_ueg -0.5547469E-02 Delta_ex -0.4319597E-01 Delta_ec 0.1214680E-01 Delta_et -0.1519380E+00 Pxc 0.6483182E+01 Qxc -0.3556160E+01 3,-1 107 3 -1 0.211216 -2.985223 3.548200 Rho 0.2418248E+00 |GRAD(Rho)| 0.6754386E-15 GRAD(Rho)x -0.2035319E-15 GRAD(Rho)y -0.4491307E-15 GRAD(Rho)z 0.4615991E-15 Laplacian 0.8581102E+00 (-1/4)Del**2(Rho)) -0.2145275E+00 Diamond 0.3075813E+01 Metallicity 0.7537688E+01 Ellipticity 0.2940217E-02 Gb(Abramov) 0.4125253E+00 Vb(Abramov) -0.6105231E+00 Hb(Abramov) -0.1979978E+00 Ex_ueg -0.1112721E+00 Ec_ueg -0.1456535E-01 Delta_ex -0.1039517E+00 Delta_ec 0.1903727E-01 Delta_et -0.2643160E+00 Pxc 0.7639507E+01 Qxc -0.5460431E+01 3,-1 108 3 -1 1.890336 3.116101 -0.788174 Rho 0.1985844E+00 |GRAD(Rho)| 0.2678779E-15 GRAD(Rho)x 0.2140757E-15 GRAD(Rho)y 0.8738670E-16 GRAD(Rho)z -0.1352542E-15 Laplacian 0.7409576E+00 (-1/4)Del**2(Rho)) -0.1852394E+00 Diamond 0.2091223E+01 Metallicity 0.6286298E+01 Ellipticity 0.6379769E-01 Gb(Abramov) 0.3175713E+00 Vb(Abramov) -0.4499032E+00 Hb(Abramov) -0.1323319E+00 Ex_ueg -0.8556809E-01 Ec_ueg -0.1162334E-01 Delta_ex -0.8527918E-01 Delta_ec 0.1733047E-01 Delta_et -0.2376259E+00 Pxc 0.7361749E+01 Qxc -0.4920764E+01 3,-1 109 3 -1 3.007266 2.229538 -0.729899 Rho 0.8894401E-01 |GRAD(Rho)| 0.3110151E-14 GRAD(Rho)x -0.1538712E-14 GRAD(Rho)y 0.2016389E-14 GRAD(Rho)z 0.1799884E-14 Laplacian 0.3522124E+00 (-1/4)Del**2(Rho)) -0.8805309E-01 Diamond 0.3808147E+00 Metallicity 0.3467393E+01 Ellipticity 0.2284384E-01 Gb(Abramov) 0.1095878E+00 Vb(Abramov) -0.1311226E+00 Hb(Abramov) -0.2153475E-01 Ex_ueg -0.2932293E-01 Ec_ueg -0.4660337E-02 Delta_ex -0.3341862E-01 Delta_ec 0.1009388E-01 Delta_et -0.1224229E+00 Pxc 0.6292019E+01 Qxc -0.3310779E+01 3,-1 110 3 -1 -0.389615 -0.405716 -0.388585 Rho 0.2353109E+00 |GRAD(Rho)| 0.2257057E-12 GRAD(Rho)x 0.8291889E-13 GRAD(Rho)y 0.1619795E-12 GRAD(Rho)z 0.1335297E-12 Laplacian 0.1127526E+01 (-1/4)Del**2(Rho)) -0.2818815E+00 Diamond 0.3985977E+01 Metallicity 0.5481384E+01 Ellipticity 0.2735806E-02 Gb(Abramov) 0.4454377E+00 Vb(Abramov) -0.6089940E+00 Hb(Abramov) -0.1635563E+00 Ex_ueg -0.1072938E+00 Ec_ueg -0.1411557E-01 Delta_ex -0.1360304E+00 Delta_ec 0.2594936E-01 Delta_et -0.3630418E+00 Pxc 0.7601092E+01 Qxc -0.5242148E+01 3,-1 111 3 -1 -1.798914 -0.699113 2.574232 Rho 0.1411968E+00 |GRAD(Rho)| 0.6481873E-14 GRAD(Rho)x -0.4973208E-14 GRAD(Rho)y 0.4069336E-14 GRAD(Rho)z -0.8499332E-15 Laplacian 0.5968755E+00 (-1/4)Del**2(Rho)) -0.1492189E+00 Diamond 0.1138884E+01 Metallicity 0.4420154E+01 Ellipticity 0.2712654E-01 Gb(Abramov) 0.2094076E+00 Vb(Abramov) -0.2695964E+00 Hb(Abramov) -0.6018876E-01 Ex_ueg -0.5430228E-01 Ec_ueg -0.7882384E-02 Delta_ex -0.6330861E-01 Delta_ec 0.1564264E-01 Delta_et -0.2069984E+00 Pxc 0.6889068E+01 Qxc -0.4047182E+01 3,-1 112 3 -1 0.379848 -0.372064 0.336034 Rho 0.1852587E+00 |GRAD(Rho)| 0.5499188E-15 GRAD(Rho)x 0.2881676E-15 GRAD(Rho)y -0.3691956E-15 GRAD(Rho)z 0.2882096E-15 Laplacian 0.5587339E+00 (-1/4)Del**2(Rho)) -0.1396835E+00 Diamond 0.1623612E+01 Metallicity 0.7425161E+01 Ellipticity 0.1664425E-01 Gb(Abramov) 0.2659844E+00 Vb(Abramov) -0.3922853E+00 Hb(Abramov) -0.1263009E+00 Ex_ueg -0.7799916E-01 Ec_ueg -0.1073763E-01 Delta_ex -0.6448148E-01 Delta_ec 0.1563709E-01 Delta_et -0.2203493E+00 Pxc 0.7264094E+01 Qxc -0.4123624E+01 3,-1 113 3 -1 0.614229 2.763190 1.995658 Rho 0.1411793E+00 |GRAD(Rho)| 0.2033665E-15 GRAD(Rho)x -0.6816921E-17 GRAD(Rho)y -0.1269194E-15 GRAD(Rho)z 0.1587543E-15 Laplacian 0.5884167E+00 (-1/4)Del**2(Rho)) -0.1471042E+00 Diamond 0.1120132E+01 Metallicity 0.4482770E+01 Ellipticity 0.1871166E-01 Gb(Abramov) 0.2079752E+00 Vb(Abramov) -0.2688461E+00 Hb(Abramov) -0.6087097E-01 Ex_ueg -0.5429331E-01 Ec_ueg -0.7881274E-02 Delta_ex -0.6238314E-01 Delta_ec 0.1537428E-01 Delta_et -0.2033456E+00 Pxc 0.6888901E+01 Qxc -0.4057629E+01 3,-1 114 3 -1 -2.900449 -0.603329 1.637806 Rho 0.1574652E+00 |GRAD(Rho)| 0.1198211E-13 GRAD(Rho)x 0.5190943E-14 GRAD(Rho)y 0.6598156E-14 GRAD(Rho)z 0.8549232E-14 Laplacian 0.6163355E+00 (-1/4)Del**2(Rho)) -0.1540839E+00 Diamond 0.1353065E+01 Metallicity 0.5133775E+01 Ellipticity 0.1295509E+00 Gb(Abramov) 0.2345613E+00 Vb(Abramov) -0.3150386E+00 Hb(Abramov) -0.8047738E-01 Ex_ueg -0.6280069E-01 Ec_ueg -0.8923093E-02 Delta_ex -0.6725726E-01 Delta_ec 0.1593299E-01 Delta_et -0.2146910E+00 Pxc 0.7037996E+01 Qxc -0.4221259E+01 3,-1 115 3 -1 -1.840782 3.181141 1.073677 Rho 0.2005825E+00 |GRAD(Rho)| 0.9119680E-15 GRAD(Rho)x -0.1663979E-15 GRAD(Rho)y 0.3890931E-15 GRAD(Rho)z 0.8078390E-15 Laplacian 0.7513980E+00 (-1/4)Del**2(Rho)) -0.1878495E+00 Diamond 0.2178239E+01 Metallicity 0.6303254E+01 Ellipticity 0.5157068E-01 Gb(Abramov) 0.3225769E+00 Vb(Abramov) -0.4573042E+00 Hb(Abramov) -0.1347274E+00 Ex_ueg -0.8671797E-01 Ec_ueg -0.1175701E-01 Delta_ex -0.8691774E-01 Delta_ec 0.1791140E-01 Delta_et -0.2471304E+00 Pxc 0.7375855E+01 Qxc -0.4852651E+01 3,-1 116 3 -1 2.942969 0.688200 1.708536 Rho 0.1774544E+00 |GRAD(Rho)| 0.8699205E-13 GRAD(Rho)x -0.3118596E-13 GRAD(Rho)y -0.4228893E-13 GRAD(Rho)z 0.6933037E-13 Laplacian 0.7359278E+00 (-1/4)Del**2(Rho)) -0.1839819E+00 Diamond 0.1818059E+01 Metallicity 0.5247139E+01 Ellipticity 0.2400750E-01 Gb(Abramov) 0.2835511E+00 Vb(Abramov) -0.3831203E+00 Hb(Abramov) -0.9956916E-01 Ex_ueg -0.7364910E-01 Ec_ueg -0.1022359E-01 Delta_ex -0.8234826E-01 Delta_ec 0.1779115E-01 Delta_et -0.2415341E+00 Pxc 0.7203842E+01 Qxc -0.4628608E+01 3,-1 117 3 -1 3.249325 1.097149 -1.817683 Rho 0.2001170E+00 |GRAD(Rho)| 0.1043049E-13 GRAD(Rho)x 0.7346635E-14 GRAD(Rho)y -0.2825648E-14 GRAD(Rho)z 0.6843809E-14 Laplacian 0.7520674E+00 (-1/4)Del**2(Rho)) -0.1880168E+00 Diamond 0.2169034E+01 Metallicity 0.6273304E+01 Ellipticity 0.5632255E-01 Gb(Abramov) 0.3219257E+00 Vb(Abramov) -0.4558345E+00 Hb(Abramov) -0.1339088E+00 Ex_ueg -0.8644973E-01 Ec_ueg -0.1172584E-01 Delta_ex -0.8690937E-01 Delta_ec 0.1787730E-01 Delta_et -0.2464015E+00 Pxc 0.7372580E+01 Qxc -0.4861437E+01 3,-1 118 3 -1 -0.353167 0.334721 0.359740 Rho 0.1808789E+00 |GRAD(Rho)| 0.3658871E-14 GRAD(Rho)x 0.1744455E-14 GRAD(Rho)y -0.2081487E-14 GRAD(Rho)z -0.2451862E-14 Laplacian 0.5273746E+00 (-1/4)Del**2(Rho)) -0.1318436E+00 Diamond 0.1494732E+01 Metallicity 0.7559166E+01 Ellipticity 0.9002180E-02 Gb(Abramov) 0.2540004E+00 Vb(Abramov) -0.3761572E+00 Hb(Abramov) -0.1221568E+00 Ex_ueg -0.7555020E-01 Ec_ueg -0.1044872E-01 Delta_ex -0.6055089E-01 Delta_ec 0.1492501E-01 Delta_et -0.2097942E+00 Pxc 0.7230572E+01 Qxc -0.4057008E+01 3,-1 119 3 -1 -1.836566 2.690083 -0.472127 Rho 0.1675986E+00 |GRAD(Rho)| 0.2654639E-15 GRAD(Rho)x 0.2003606E-15 GRAD(Rho)y 0.9502693E-16 GRAD(Rho)z -0.1459336E-15 Laplacian 0.7190554E+00 (-1/4)Del**2(Rho)) -0.1797638E+00 Diamond 0.1647536E+01 Metallicity 0.4882418E+01 Ellipticity 0.2491063E-01 Gb(Abramov) 0.2661229E+00 Vb(Abramov) -0.3524820E+00 Hb(Abramov) -0.8635910E-01 Ex_ueg -0.6824629E-01 Ec_ueg -0.9579440E-02 Delta_ex -0.7922172E-01 Delta_ec 0.1747449E-01 Delta_et -0.2352622E+00 Pxc 0.7124246E+01 Qxc -0.4533565E+01 3,-1 120 3 -1 0.340196 0.350992 -0.385624 Rho 0.1823092E+00 |GRAD(Rho)| 0.3169902E-14 GRAD(Rho)x -0.1845410E-14 GRAD(Rho)y -0.1715990E-14 GRAD(Rho)z 0.1923050E-14 Laplacian 0.5352526E+00 (-1/4)Del**2(Rho)) -0.1338131E+00 Diamond 0.1529161E+01 Metallicity 0.7546322E+01 Ellipticity 0.1727151E-01 Gb(Abramov) 0.2575083E+00 Vb(Abramov) -0.3812034E+00 Hb(Abramov) -0.1236951E+00 Ex_ueg -0.7634779E-01 Ec_ueg -0.1054295E-01 Delta_ex -0.6155595E-01 Delta_ec 0.1508697E-01 Delta_et -0.2122331E+00 Pxc 0.7241600E+01 Qxc -0.4080073E+01 3,-1 121 3 -1 0.836857 -2.879920 2.185805 Rho 0.1759295E+00 |GRAD(Rho)| 0.7482986E-11 GRAD(Rho)x 0.3295008E-11 GRAD(Rho)y -0.3909790E-11 GRAD(Rho)z -0.5463657E-11 Laplacian 0.6669361E+00 (-1/4)Del**2(Rho)) -0.1667340E+00 Diamond 0.1636846E+01 Metallicity 0.5707248E+01 Ellipticity 0.5499570E-01 Gb(Abramov) 0.2697547E+00 Vb(Abramov) -0.3727755E+00 Hb(Abramov) -0.1030207E+00 Ex_ueg -0.7280647E-01 Ec_ueg -0.1012355E-01 Delta_ex -0.7451663E-01 Delta_ec 0.1624918E-01 Delta_et -0.2206560E+00 Pxc 0.7191789E+01 Qxc -0.4585871E+01 3,-1 122 3 -1 1.122805 -1.835714 3.249719 Rho 0.1891586E+00 |GRAD(Rho)| 0.3090673E-14 GRAD(Rho)x -0.2362693E-14 GRAD(Rho)y -0.1539161E-14 GRAD(Rho)z -0.1265277E-14 Laplacian 0.7048867E+00 (-1/4)Del**2(Rho)) -0.1762217E+00 Diamond 0.1894865E+01 Metallicity 0.6093555E+01 Ellipticity 0.5716082E-01 Gb(Abramov) 0.2964505E+00 Vb(Abramov) -0.4166794E+00 Hb(Abramov) -0.1202288E+00 Ex_ueg -0.8019610E-01 Ec_ueg -0.1099580E-01 Delta_ex -0.8026427E-01 Delta_ec 0.1694519E-01 Delta_et -0.2321341E+00 Pxc 0.7293336E+01 Qxc -0.4736698E+01 3,-1 123 3 -1 -3.170923 -0.126619 3.009555 Rho 0.2599096E+00 |GRAD(Rho)| 0.7162433E-15 GRAD(Rho)x -0.4752058E-15 GRAD(Rho)y -0.1309174E-15 GRAD(Rho)z 0.5196581E-15 Laplacian 0.9661271E+00 (-1/4)Del**2(Rho)) -0.2415318E+00 Diamond 0.3748550E+01 Metallicity 0.7550045E+01 Ellipticity 0.1438983E-02 Gb(Abramov) 0.4649504E+00 Vb(Abramov) -0.6883691E+00 Hb(Abramov) -0.2234187E+00 Ex_ueg -0.1225034E+00 Ec_ueg -0.1582626E-01 Delta_ex -0.1191344E+00 Delta_ec 0.2072752E-01 Delta_et -0.2871171E+00 Pxc 0.7740518E+01 Qxc -0.5747641E+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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 69 104 122 121 107 91 78 103 48 55 82 51 79 54 83 113 77 52 89 93 86 92 85 71 99 106 53 109 108 101 73 119 100 115 44 114 111 43 102 123 105 97 116 66 94 68 64 95 98 117 67 112 46 74 84 110 120 118 72 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.576380 1.902718 1.806800 1.835352 1.713709 1.725157 2.291903 1.731297 1.978431 1.736037 2.015038 2.369494 2.474344 1.722902 1.829621 1.935982 1.921180 2.108644 2.344838 1.989924 1.725249 2.276993 2.070724 1.717048 2.572664 2.034679 1.901067 2.104012 1.791708 1.723126 2.500069 1.862751 1.863375 1.809549 2.364816 1.908931 1.931230 2.016899 1.974711 1.713092 2.490079 1.729908 1.845600 2.062755 1.808421 2.103931 2.530527 1.856391 1.724462 1.810172 1.858104 1.597833 2.959752 3.115321 3.045595 1.486315 1.605329 1.607922 0.979853 2.577620 1.902916 1.807212 1.835887 1.713731 1.725196 2.292917 1.731312 1.978684 1.736050 2.015944 2.370100 2.475297 1.722906 1.830050 1.936306 1.921818 2.109672 2.346075 1.990241 1.725290 2.277715 2.071752 1.717067 2.573562 2.035180 1.901637 2.105052 1.792223 1.723137 2.501158 1.862918 1.863848 1.809876 2.366175 1.909922 1.931434 2.017750 1.975504 1.713108 2.491049 1.729916 1.845999 2.063024 1.808811 2.104777 2.531654 1.856557 1.724471 1.810548 1.858573 1.597878 2.964732 3.229601 3.079461 1.486318 1.605342 1.607975 0.980097 29 27 23 22 21 23 28 21 26 20 25 27 29 20 24 23 28 26 27 23 23 27 26 23 29 24 25 25 23 21 29 22 24 23 27 23 23 24 23 21 29 20 23 27 22 27 29 22 21 23 24 21 33 35 33 21 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Mo O W W Mo Mo W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H 2.4155 -0.6632 2.3757 2.5118 2.2408 2.3187 2.5583 -0.6615 -0.7327 2.5462 2.4521 2.5407 -1.0585 -0.8282 -1.0714 -1.0817 -0.6954 -0.9696 -0.7487 -0.9371 -0.7251 -0.9320 -0.7182 -0.9592 -0.9988 -0.7501 -0.9257 -0.6343 -0.9048 -0.7381 -0.9038 -0.9534 -0.8772 -0.9715 -0.9624 2.1084 -0.6917 -0.9127 -0.8990 -0.8181 -0.6522 0.3082 1.9107 1.9836 2.1391 2.0896 2.0131 1.9869 2.0658 1.9865 1.9777 2.1036 2.1014 2.0631 1.8988 1.9199 1.8984 1.8946 1.8872 1.9327 1.9725 1.9385 1.9771 1.9425 1.9711 1.9347 1.9293 1.9710 1.9392 1.9841 1.9568 1.9774 1.9548 1.9489 1.9644 1.9481 1.9470 2.5571 1.9814 1.9572 1.9562 1.9677 1.9904 0.5911 6.0831 4.6450 6.1059 6.0847 6.0859 6.0702 6.0776 4.6392 4.7159 6.0999 6.0920 6.0901 5.1222 4.8646 5.1345 5.1495 4.7749 5.0092 4.7386 4.9689 4.7092 4.9568 4.7093 4.9982 5.0400 4.7425 4.9566 4.6148 4.9162 4.7218 4.9121 4.9689 4.8767 4.9876 4.9829 7.5120 4.6692 4.9171 4.9114 4.8201 4.6251 0.1006 3.5907 0.0346 3.3522 3.2852 3.6602 3.6242 3.2709 0.0359 0.0391 3.2214 3.3262 3.2789 0.0375 0.0436 0.0385 0.0376 0.0333 0.0278 0.0376 0.0297 0.0388 0.0327 0.0378 0.0263 0.0295 0.0366 0.0299 0.0354 0.0318 0.0389 0.0369 0.0356 0.0361 0.0358 0.0325 0.8226 0.0412 0.0384 0.0314 0.0304 0.0367 0.0000 0.0000 0.0000 14.0271 14.0287 0.0000 0.0000 14.0273 0.0000 0.0000 14.0289 14.0283 14.0273 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 30 31 32 33 34 35 36 37 38 39 40 41 42 Mo O W W Mo Mo W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H 3.136270 -0.932679 2.479259 2.514366 3.138626 3.165012 2.480841 -0.927563 -0.753097 2.550940 2.490771 2.473769 -1.116880 -0.910827 -1.068228 -1.050883 -0.526944 -1.060399 -0.775368 -1.033441 -0.745810 -0.915402 -0.766772 -1.083449 -0.953161 -0.783836 -1.064325 -0.918051 -0.966078 -0.757970 -0.964580 -0.905543 -1.034377 -0.914998 -0.922789 1.969284 -0.703230 -0.876482 -1.142816 -1.036934 -0.918630 0.132403 2.359745 -0.687977 1.956794 1.958384 2.352815 2.364663 1.957584 -0.676619 -0.620218 1.977314 1.952736 1.962642 -0.907668 -0.813059 -0.834495 -0.793141 -0.698256 -0.809799 -0.640183 -0.804188 -0.617613 -0.696181 -0.653096 -0.820619 -0.702318 -0.661024 -0.806084 -0.682631 -0.812262 -0.619288 -0.789460 -0.716100 -0.808918 -0.727916 -0.730201 1.567246 -0.571719 -0.717907 -0.911450 -0.830573 -0.655774 0.406814 2.406715 -0.668604 2.029775 2.043068 2.440394 2.437787 2.059981 -0.647752 -0.612854 2.130450 2.029682 2.061381 -0.912026 -0.789610 -0.858994 -0.843589 -0.745626 -0.907745 -0.608624 -0.877879 -0.586431 -0.765115 -0.650187 -0.942328 -0.798945 -0.642770 -0.885709 -0.687317 -0.867147 -0.606888 -0.813068 -0.765372 -0.821489 -0.787154 -0.794228 1.564947 -0.572456 -0.737004 -0.955603 -0.866665 -0.621589 0.436587 -12.68291113 -8.36283335 -0.14279441 15.19255102 14.78912383 18.81420684 -10.59242911 -5.37028839 5.60437560 -9.41883544 -301.4781 313.6661 -71.1187 -287.2120 -5.8963 -352.0391 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 0 Apr05-2024 16:00:21 Nodes: 1 Procs: 1 Apr05-2024 16:00:22 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 16:00:23 Nodes: 1 Procs: 1 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 16:00:24 Nodes: 1 Procs: 1 Apr05-2024 16:00:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr05-2024 16:00:27 Nodes: 1 Procs: 1 Apr05-2024 16:00:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr05-2024 16:00:28 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.20811227 -12.66271026 -12.41046971 -12.83924611 -12.88505387 -12.90023109 -12.90935019 -12.91910112 -12.92504033 -12.92861525 -12.93122390 -12.93296635 -12.93371914 -12.93428288 -12.93482398 -12.93511312 -12.93592679 -12.93617410 -12.93665299 -12.93681188 -12.93692590 -12.93696230 -12.93701137 -12.93703051 -12.93708460 -12.93711605 -12.93714964 -12.93717609 -12.93719768 GEOMETRY CONVERGED