ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.05 0.65 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 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 04:47:39 Nodes: 1 Procs: 1 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 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 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 04:47:39 Nodes: 1 Procs: 1 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Mar28-2024 04:47:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:41 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) 1.32 0.05 1.51 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 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 04:47:39 Nodes: 1 Procs: 1 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Mar28-2024 04:47:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar28-2024 04:47:41 Nodes: 1 Procs: 1 Mar28-2024 04:47:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar28-2024 04:47:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2005.7151609999978 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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.W ADF 2019 Mar28-2024 04:47:43 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar28-2024 04:47:41 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar28-2024 04:47:40 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar28-2024 04:47:38 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar28-2024 04:47:38 1 1 Hydrogen TZP 1 1 -12.25685718 0.28899433 0.00100000 F 0.11772878 0.00066667 F 0.28899433 0.11772878 0.16550459 0.01000000 F 0.05532202 0.00666667 F Cartesian 2005.7151609999978 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 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 -7.677 -7.584 -7.497 -7.443 -7.413 -7.389 -7.251 -7.215 -6.749 -6.712 -4.413 -4.252 -4.138 -3.828 -3.674 -3.482 -3.388 -3.371 -3.273 -3.200 A A A A A A A A A A A A A A A A A A A A 0.00000000055431 0.00041447464101 0.00030462528993 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 74 74 74 74 74 74 74 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 42 42 15 1 0.401118 -2.342574 2.882065 0.024569 2.387578 2.741318 2.395469 2.807423 -0.053209 -2.388200 2.816635 0.370694 -2.526280 0.017198 2.341737 2.838007 -0.048124 2.370031 2.854751 0.362613 -2.346376 3.479009 -3.740069 -0.178502 3.532658 4.075444 0.234492 -3.571672 4.015743 0.009055 0.966918 -0.873877 0.927777 -0.851027 -0.910665 -0.917483 0.931606 0.958470 -0.849060 -0.850160 0.897976 0.947596 -3.157814 -1.123213 0.947418 2.692833 -1.211954 -1.376293 4.095985 0.257426 3.516793 3.066056 1.324910 1.146153 0.247631 3.504747 4.033130 1.278650 1.103908 3.087596 -1.188989 0.956764 -3.321631 -1.177737 -1.319554 2.777224 -1.394633 2.671508 -1.188171 -0.201115 3.444568 -3.718616 1.130619 3.109498 1.333351 0.980582 -3.352858 -1.143500 3.426505 -1.466334 1.425173 4.080960 0.004985 -3.505551 3.572013 1.715138 -1.358824 -3.355170 1.518248 1.303714 1.754352 -1.370425 3.586758 1.534535 1.163113 -3.359547 -1.510650 1.384190 3.330843 -3.729111 -0.248342 3.532174 -1.400772 3.544224 1.699640 1.196900 -3.364970 1.572842 1.420217 3.395714 -1.450331 0.040639 -3.495672 4.110136 -0.121475 2.116098 -2.622942 2.153041 -2.640737 -0.098997 -0.014233 -0.051400 -0.040021 -3.998087 -1.594051 1.127942 1 3 -3 0.401118 -2.342574 2.882065 Rho 0.4361416E+07 3,-3 2 3 -3 0.024569 2.387578 2.741318 Rho 0.4361414E+07 3,-3 3 3 -3 2.395469 2.807423 -0.053209 Rho 0.4361414E+07 3,-3 4 3 -3 -2.388200 2.816635 0.370694 Rho 0.4361415E+07 3,-3 5 3 -3 -2.526280 0.017198 2.341737 Rho 0.4361414E+07 3,-3 6 3 -3 2.838007 -0.048124 2.370031 Rho 0.4361414E+07 3,-3 7 3 -3 2.854751 0.362613 -2.346376 Rho 0.4361416E+07 3,-3 8 3 -3 3.479009 -3.740069 -0.178502 Rho 0.3195236E+03 3,-3 9 3 -3 3.532658 4.075444 0.234492 Rho 0.3193899E+03 3,-3 10 3 -3 -3.571672 4.015743 0.009055 Rho 0.3194115E+03 3,-3 11 3 -3 0.966918 -0.873877 0.927777 Rho 0.3188092E+03 3,-3 12 3 -3 -0.851027 -0.910665 -0.917483 Rho 0.3190615E+03 3,-3 13 3 -3 0.931606 0.958470 -0.849060 Rho 0.3188111E+03 3,-3 14 3 -3 -0.850160 0.897976 0.947596 Rho 0.3187764E+03 3,-3 15 3 -3 -3.157814 -1.123213 0.947418 Rho 0.3187659E+03 3,-3 16 3 -3 2.692833 -1.211954 -1.376293 Rho 0.3188389E+03 3,-3 17 3 -3 4.095985 0.257426 3.516793 Rho 0.3193780E+03 3,-3 18 3 -3 3.066056 1.324910 1.146153 Rho 0.3188832E+03 3,-3 19 3 -3 0.247631 3.504747 4.033130 Rho 0.3194185E+03 3,-3 20 3 -3 1.278650 1.103908 3.087596 Rho 0.3189514E+03 3,-3 21 3 -3 -1.188989 0.956764 -3.321631 Rho 0.3195508E+03 3,-3 22 3 -3 -1.177737 -1.319554 2.777224 Rho 0.3187919E+03 3,-3 23 3 -3 -1.394633 2.671508 -1.188171 Rho 0.3188451E+03 3,-3 24 3 -3 -0.201115 3.444568 -3.718616 Rho 0.3195254E+03 3,-3 25 3 -3 1.130619 3.109498 1.333351 Rho 0.3188483E+03 3,-3 26 3 -3 0.980582 -3.352858 -1.143500 Rho 0.3195500E+03 3,-3 27 3 -3 3.426505 -1.466334 1.425173 Rho 0.3191377E+03 3,-3 28 3 -3 4.080960 0.004985 -3.505551 Rho 0.3194047E+03 3,-3 29 3 -3 3.572013 1.715138 -1.358824 Rho 0.3190302E+03 3,-3 30 3 -3 -3.355170 1.518248 1.303714 Rho 0.3189780E+03 3,-3 31 3 -3 1.754352 -1.370425 3.586758 Rho 0.3190669E+03 3,-3 32 3 -3 1.534535 1.163113 -3.359547 Rho 0.3190183E+03 3,-3 33 3 -3 -1.510650 1.384190 3.330843 Rho 0.3189802E+03 3,-3 34 3 -3 -3.729111 -0.248342 3.532174 Rho 0.3194751E+03 3,-3 35 3 -3 -1.400772 3.544224 1.699640 Rho 0.3190760E+03 3,-3 36 3 -3 1.196900 -3.364970 1.572842 Rho 0.3190255E+03 3,-3 37 3 -3 1.420217 3.395714 -1.450331 Rho 0.3191510E+03 3,-3 38 3 -3 0.040639 -3.495672 4.110136 Rho 0.3194167E+03 3,-3 39 3 -3 -0.121475 2.116098 -2.622942 Rho 0.1240644E+06 3,-3 40 3 -3 2.153041 -2.640737 -0.098997 Rho 0.1240644E+06 3,-3 41 3 -3 -0.014233 -0.051400 -0.040021 Rho 0.2439640E+04 3,-3 42 3 -3 -3.998087 -1.594051 1.127942 Rho 0.4549917E+00 3,-3 43 3 -1 -3.810438 -1.487020 1.091270 Rho 0.3320725E+00 |GRAD(Rho)| 0.1317853E-13 GRAD(Rho)x 0.3877140E-14 GRAD(Rho)y 0.1204763E-13 GRAD(Rho)z 0.3673716E-14 Laplacian -0.1765003E+01 (-1/4)Del**2(Rho)) 0.4412508E+00 Diamond 0.6320927E+01 Metallicity -0.6217120E+01 Ellipticity 0.3409884E-02 Gb(Abramov) 0.1630510E+00 Vb(Abramov) -0.7673528E+00 Hb(Abramov) -0.6043018E+00 Ex_ueg -0.1698357E+00 Ec_ueg -0.2103688E-01 Delta_ex 0.1787764E+00 Delta_ec 0.6079481E-01 Delta_et -0.1468162E+01 Pxc 0.8073235E+01 Qxc 0.2940653E+01 3,-1 44 3 +1 -2.046211 1.354168 1.032715 Rho 0.2696215E-01 |GRAD(Rho)| 0.1846740E-16 GRAD(Rho)x 0.1639681E-16 GRAD(Rho)y -0.7046492E-17 GRAD(Rho)z -0.4747248E-17 Laplacian 0.1051892E+00 (-1/4)Del**2(Rho)) -0.2629730E-01 Diamond 0.1528225E-01 Metallicity 0.1588179E+01 Ellipticity -0.4505836E+01 Gb(Abramov) 0.2449234E-01 Vb(Abramov) -0.2268738E-01 Hb(Abramov) 0.1804961E-02 Ex_ueg -0.5971147E-02 Ec_ueg -0.1188004E-02 Delta_ex -0.6677479E-02 Delta_ec 0.1787805E-02 Delta_et -0.1607332E-01 Pxc 0.5026201E+01 Qxc -0.3735014E+01 3,+1 45 3 +1 -1.892385 1.976142 1.948978 Rho 0.1230340E-01 |GRAD(Rho)| 0.2198642E-16 GRAD(Rho)x -0.1360802E-16 GRAD(Rho)y -0.1726435E-16 GRAD(Rho)z 0.4084146E-18 Laplacian 0.5206082E-01 (-1/4)Del**2(Rho)) -0.1301520E-01 Diamond 0.1560233E-02 Metallicity 0.8679156E+00 Ellipticity -0.1088692E+01 Gb(Abramov) 0.1055949E-01 Vb(Abramov) -0.8103768E-02 Hb(Abramov) 0.2455718E-02 Ex_ueg -0.2097742E-02 Ec_ueg -0.4735932E-03 Delta_ex -0.2408645E-02 Delta_ec 0.3770494E-03 Delta_et -0.3070986E-02 Pxc 0.4429417E+01 Qxc -0.6388142E+01 3,+1 46 3 +1 -0.497053 -0.586725 1.597211 Rho 0.9932617E-02 |GRAD(Rho)| 0.1402770E-16 GRAD(Rho)x -0.1061925E-16 GRAD(Rho)y 0.8490185E-17 GRAD(Rho)z 0.3453201E-17 Laplacian 0.4293090E-01 (-1/4)Del**2(Rho)) -0.1073272E-01 Diamond 0.1448156E-02 Metallicity 0.7366865E+00 Ellipticity -0.1424915E+01 Gb(Abramov) 0.8472925E-02 Vb(Abramov) -0.6213125E-02 Hb(Abramov) 0.2259799E-02 Ex_ueg -0.1576897E-02 Ec_ueg -0.3649928E-03 Delta_ex -0.2053076E-02 Delta_ec 0.6371344E-03 Delta_et -0.4492777E-02 Pxc 0.4320351E+01 Qxc -0.3222358E+01 3,+1 47 3 -1 -2.890998 2.113449 0.871178 Rho 0.1715037E+00 |GRAD(Rho)| 0.2231641E-15 GRAD(Rho)x 0.1998456E-15 GRAD(Rho)y 0.4976488E-16 GRAD(Rho)z -0.8595013E-16 Laplacian 0.6710773E+00 (-1/4)Del**2(Rho)) -0.1677693E+00 Diamond 0.1604447E+01 Metallicity 0.5436212E+01 Ellipticity 0.4823611E-01 Gb(Abramov) 0.2638512E+00 Vb(Abramov) -0.3599330E+00 Hb(Abramov) -0.9608183E-01 Ex_ueg -0.7037467E-01 Ec_ueg -0.9833988E-02 Delta_ex -0.7456114E-01 Delta_ec 0.1656397E-01 Delta_et -0.2245822E+00 Pxc 0.7156269E+01 Qxc -0.4501405E+01 3,-1 48 3 +3 -1.836775 1.932836 1.899401 Rho 0.1229529E-01 |GRAD(Rho)| 0.1871079E-13 GRAD(Rho)x 0.1063190E-13 GRAD(Rho)y -0.1045818E-13 GRAD(Rho)z -0.1129968E-13 Laplacian 0.5184181E-01 (-1/4)Del**2(Rho)) -0.1296045E-01 Diamond 0.1346375E-02 Metallicity 0.8706244E+00 Ellipticity -0.8913078E+00 Gb(Abramov) 0.1052092E-01 Vb(Abramov) -0.8081380E-02 Hb(Abramov) 0.2439536E-02 Ex_ueg -0.2095897E-02 Ec_ueg -0.4732176E-03 Delta_ex -0.2340470E-02 Delta_ec 0.2726322E-03 Delta_et -0.2360024E-02 Pxc 0.4429035E+01 Qxc -0.8584717E+01 3,+3 49 3 -1 -1.991531 -0.993958 0.077559 Rho 0.8260208E-02 |GRAD(Rho)| 0.3571224E-14 GRAD(Rho)x 0.2931188E-14 GRAD(Rho)y 0.1966438E-14 GRAD(Rho)z 0.5430493E-15 Laplacian 0.3472875E-01 (-1/4)Del**2(Rho)) -0.8682188E-02 Diamond 0.2195925E-02 Metallicity 0.6697442E+00 Ellipticity 0.2014500E+00 Gb(Abramov) 0.6757266E-02 Vb(Abramov) -0.4832344E-02 Hb(Abramov) 0.1924922E-02 Ex_ueg -0.1233218E-02 Ec_ueg -0.2898026E-03 Delta_ex -0.2196275E-02 Delta_ec 0.1606016E-02 Delta_et -0.9944991E-02 Pxc 0.4255371E+01 Qxc -0.1367530E+01 3,-1 50 3 +3 0.025055 -0.015840 2.491568 Rho 0.4193570E-02 |GRAD(Rho)| 0.1051538E-12 GRAD(Rho)x 0.1006549E-12 GRAD(Rho)y -0.2410503E-13 GRAD(Rho)z -0.1857006E-13 Laplacian 0.1728433E-01 (-1/4)Del**2(Rho)) -0.4321083E-02 Diamond 0.1763206E-03 Metallicity 0.4347775E+00 Ellipticity -0.4183412E+00 Gb(Abramov) 0.3193840E-02 Vb(Abramov) -0.2066597E-02 Hb(Abramov) 0.1127243E-02 Ex_ueg -0.4994556E-03 Ec_ueg -0.1123756E-03 Delta_ex -0.6644562E-03 Delta_ec 0.2468023E-03 Delta_et -0.1393406E-02 Pxc 0.4444519E+01 Qxc -0.2692261E+01 3,+3 51 3 -1 -1.803024 -0.688779 2.563740 Rho 0.1351301E+00 |GRAD(Rho)| 0.1864476E-15 GRAD(Rho)x 0.1297248E-15 GRAD(Rho)y -0.1176901E-15 GRAD(Rho)z 0.6390017E-16 Laplacian 0.5734875E+00 (-1/4)Del**2(Rho)) -0.1433719E+00 Diamond 0.1042727E+01 Metallicity 0.4275719E+01 Ellipticity 0.3033881E-01 Gb(Abramov) 0.1977509E+00 Vb(Abramov) -0.2521299E+00 Hb(Abramov) -0.5437902E-01 Ex_ueg -0.5121388E-01 Ec_ueg -0.7498531E-02 Delta_ex -0.6023822E-01 Delta_ec 0.1528565E-01 Delta_et -0.2010739E+00 Pxc 0.6829856E+01 Qxc -0.3940835E+01 3,-1 52 3 +1 -1.783035 -0.587078 0.469526 Rho 0.6881333E-02 |GRAD(Rho)| 0.3273684E-17 GRAD(Rho)x 0.3067953E-17 GRAD(Rho)y 0.3976820E-18 GRAD(Rho)z 0.1070756E-17 Laplacian 0.2986323E-01 (-1/4)Del**2(Rho)) -0.7465808E-02 Diamond 0.7818781E-03 Metallicity 0.5744656E+00 Ellipticity -0.1560981E+01 Gb(Abramov) 0.5692013E-02 Vb(Abramov) -0.3918219E-02 Hb(Abramov) 0.1773794E-02 Ex_ueg -0.9666780E-03 Ec_ueg -0.2287515E-03 Delta_ex -0.1406509E-02 Delta_ec 0.6279674E-03 Delta_et -0.3872603E-02 Pxc 0.4225887E+01 Qxc -0.2239781E+01 3,+1 53 3 -1 -0.438215 -1.791343 2.818644 Rho 0.1584506E+00 |GRAD(Rho)| 0.2338727E-15 GRAD(Rho)x 0.2281161E-15 GRAD(Rho)y -0.5065935E-16 GRAD(Rho)z 0.9647705E-17 Laplacian 0.6807162E+00 (-1/4)Del**2(Rho)) -0.1701791E+00 Diamond 0.1467827E+01 Metallicity 0.4696818E+01 Ellipticity 0.1959205E-01 Gb(Abramov) 0.2466694E+00 Vb(Abramov) -0.3231597E+00 Hb(Abramov) -0.7649031E-01 Ex_ueg -0.6332527E-01 Ec_ueg -0.8986652E-02 Delta_ex -0.7404670E-01 Delta_ec 0.1694489E-01 Delta_et -0.2270095E+00 Pxc 0.7046591E+01 Qxc -0.4369856E+01 3,-1 54 3 -1 0.209218 -2.037687 -0.906663 Rho 0.7910359E-02 |GRAD(Rho)| 0.3861650E-15 GRAD(Rho)x 0.3343482E-15 GRAD(Rho)y -0.9347831E-16 GRAD(Rho)z -0.1691050E-15 Laplacian 0.3024324E-01 (-1/4)Del**2(Rho)) -0.7560810E-02 Diamond 0.1566767E-02 Metallicity 0.7155586E+00 Ellipticity 0.8387661E+00 Gb(Abramov) 0.5942240E-02 Vb(Abramov) -0.4323671E-02 Hb(Abramov) 0.1618570E-02 Ex_ueg -0.1164072E-02 Ec_ueg -0.2742301E-03 Delta_ex -0.1778196E-02 Delta_ec 0.1185061E-02 Delta_et -0.7295098E-02 Pxc 0.4244875E+01 Qxc -0.1500511E+01 3,-1 55 3 -1 1.647956 -2.992059 0.783970 Rho 0.1002421E+00 |GRAD(Rho)| 0.6884576E-16 GRAD(Rho)x 0.3408122E-16 GRAD(Rho)y 0.2258867E-16 GRAD(Rho)z -0.5538918E-16 Laplacian 0.3897983E+00 (-1/4)Del**2(Rho)) -0.9744957E-01 Diamond 0.4921096E+00 Metallicity 0.3824048E+01 Ellipticity 0.2142899E-01 Gb(Abramov) 0.1270750E+00 Vb(Abramov) -0.1567005E+00 Hb(Abramov) -0.2962545E-01 Ex_ueg -0.3439155E-01 Ec_ueg -0.5339719E-02 Delta_ex -0.3810874E-01 Delta_ec 0.1104307E-01 Delta_et -0.1374633E+00 Pxc 0.6440705E+01 Qxc -0.3450918E+01 3,-1 56 3 -1 0.144953 2.993256 3.441463 Rho 0.2542231E+00 |GRAD(Rho)| 0.8633623E-13 GRAD(Rho)x -0.1156813E-13 GRAD(Rho)y -0.5588282E-13 GRAD(Rho)z -0.6478607E-13 Laplacian 0.9163499E+00 (-1/4)Del**2(Rho)) -0.2290875E+00 Diamond 0.3462216E+01 Metallicity 0.7672026E+01 Ellipticity 0.1613383E-02 Gb(Abramov) 0.4456525E+00 Vb(Abramov) -0.6622175E+00 Hb(Abramov) -0.2165650E+00 Ex_ueg -0.1189428E+00 Ec_ueg -0.1542785E-01 Delta_ex -0.1123411E+00 Delta_ec 0.1979636E-01 Delta_et -0.2741559E+00 Pxc 0.7709619E+01 Qxc -0.5674836E+01 3,-1 57 3 -1 -0.161621 2.828628 -3.209044 Rho 0.2359734E+00 |GRAD(Rho)| 0.1721758E-14 GRAD(Rho)x 0.5857741E-15 GRAD(Rho)y 0.6387035E-15 GRAD(Rho)z -0.1487742E-14 Laplacian 0.8518632E+00 (-1/4)Del**2(Rho)) -0.2129658E+00 Diamond 0.2968911E+01 Metallicity 0.7289230E+01 Ellipticity 0.2552626E-01 Gb(Abramov) 0.4007033E+00 Vb(Abramov) -0.5884408E+00 Hb(Abramov) -0.1877375E+00 Ex_ueg -0.1076967E+00 Ec_ueg -0.1416121E-01 Delta_ex -0.1025607E+00 Delta_ec 0.1907639E-01 Delta_et -0.2647867E+00 Pxc 0.7605050E+01 Qxc -0.5376316E+01 3,-1 58 3 +1 1.543360 -0.560027 -0.601196 Rho 0.1029308E-01 |GRAD(Rho)| 0.1306764E-16 GRAD(Rho)x 0.5778514E-17 GRAD(Rho)y 0.1476939E-17 GRAD(Rho)z -0.1162716E-16 Laplacian 0.4398463E-01 (-1/4)Del**2(Rho)) -0.1099616E-01 Diamond 0.1580574E-02 Metallicity 0.7630522E+00 Ellipticity -0.1463635E+01 Gb(Abramov) 0.8729211E-02 Vb(Abramov) -0.6462266E-02 Hb(Abramov) 0.2266945E-02 Ex_ueg -0.1653656E-02 Ec_ueg -0.3813561E-03 Delta_ex -0.2130757E-02 Delta_ec 0.6672677E-03 Delta_et -0.4738251E-02 Pxc 0.4336252E+01 Qxc -0.3193257E+01 3,+1 59 3 -1 2.428653 -1.881549 -0.763030 Rho 0.1134275E+00 |GRAD(Rho)| 0.3076180E-13 GRAD(Rho)x 0.1649067E-13 GRAD(Rho)y -0.2506354E-13 GRAD(Rho)z 0.6794505E-14 Laplacian 0.4849331E+00 (-1/4)Del**2(Rho)) -0.1212333E+00 Diamond 0.7116082E+00 Metallicity 0.3776843E+01 Ellipticity 0.2846688E-01 Gb(Abramov) 0.1571354E+00 Vb(Abramov) -0.1930374E+00 Hb(Abramov) -0.3590207E-01 Ex_ueg -0.4055177E-01 Ec_ueg -0.6145389E-02 Delta_ex -0.4881593E-01 Delta_ec 0.1339250E-01 Delta_et -0.1707758E+00 Pxc 0.6598731E+01 Qxc -0.3645020E+01 3,-1 60 3 -1 0.381203 -0.378451 0.352869 Rho 0.1824000E+00 |GRAD(Rho)| 0.2390796E-14 GRAD(Rho)x 0.1756314E-14 GRAD(Rho)y -0.1218157E-14 GRAD(Rho)z 0.1071149E-14 Laplacian 0.5343863E+00 (-1/4)Del**2(Rho)) -0.1335966E+00 Diamond 0.1524606E+01 Metallicity 0.7564833E+01 Ellipticity 0.1409741E-01 Gb(Abramov) 0.2575037E+00 Vb(Abramov) -0.3814108E+00 Hb(Abramov) -0.1239071E+00 Ex_ueg -0.7639852E-01 Ec_ueg -0.1054893E-01 Delta_ex -0.6144083E-01 Delta_ec 0.1501970E-01 Delta_et -0.2111952E+00 Pxc 0.7242298E+01 Qxc -0.4090684E+01 3,-1 61 3 +1 -0.031243 0.000305 2.797475 Rho 0.4278270E-02 |GRAD(Rho)| 0.5490596E-16 GRAD(Rho)x -0.4191055E-16 GRAD(Rho)y 0.3546726E-16 GRAD(Rho)z 0.4933145E-18 Laplacian 0.1752780E-01 (-1/4)Del**2(Rho)) -0.4381949E-02 Diamond 0.2884488E-03 Metallicity 0.4432677E+00 Ellipticity -0.1643660E+01 Gb(Abramov) 0.3245029E-02 Vb(Abramov) -0.2108109E-02 Hb(Abramov) 0.1136920E-02 Ex_ueg -0.5129511E-03 Ec_ueg -0.1159873E-03 Delta_ex -0.7967292E-03 Delta_ec 0.4640613E-03 Delta_et -0.2440827E-02 Pxc 0.4422478E+01 Qxc -0.1716862E+01 3,+1 62 3 +1 0.581716 0.504461 1.746195 Rho 0.8129430E-02 |GRAD(Rho)| 0.1123264E-16 GRAD(Rho)x -0.7245051E-17 GRAD(Rho)y 0.3723403E-17 GRAD(Rho)z -0.7734192E-17 Laplacian 0.3383102E-01 (-1/4)Del**2(Rho)) -0.8457755E-02 Diamond 0.8517063E-03 Metallicity 0.6694706E+00 Ellipticity -0.1373386E+01 Gb(Abramov) 0.6582207E-02 Vb(Abramov) -0.4706658E-02 Hb(Abramov) 0.1875549E-02 Ex_ueg -0.1207254E-02 Ec_ueg -0.2839749E-03 Delta_ex -0.1530119E-02 Delta_ec 0.4874660E-03 Delta_et -0.3274437E-02 Pxc 0.4251268E+01 Qxc -0.3138924E+01 3,+1 63 3 +1 0.550189 1.754162 0.589651 Rho 0.7676455E-02 |GRAD(Rho)| 0.5758864E-14 GRAD(Rho)x -0.2593003E-14 GRAD(Rho)y 0.2026844E-14 GRAD(Rho)z 0.4725755E-14 Laplacian 0.3147879E-01 (-1/4)Del**2(Rho)) -0.7869697E-02 Diamond 0.7288425E-03 Metallicity 0.6539276E+00 Ellipticity -0.1362016E+01 Gb(Abramov) 0.6104166E-02 Vb(Abramov) -0.4338636E-02 Hb(Abramov) 0.1765530E-02 Ex_ueg -0.1118406E-02 Ec_ueg -0.2638495E-03 Delta_ex -0.1401276E-02 Delta_ec 0.4496727E-03 Delta_et -0.2979057E-02 Pxc 0.4238800E+01 Qxc -0.3116214E+01 3,+1 64 3 +1 1.748344 0.570239 0.544723 Rho 0.7930654E-02 |GRAD(Rho)| 0.5193005E-11 GRAD(Rho)x -0.2206863E-11 GRAD(Rho)y -0.4633862E-11 GRAD(Rho)z 0.7901767E-12 Laplacian 0.3295829E-01 (-1/4)Del**2(Rho)) -0.8239573E-02 Diamond 0.8099080E-03 Metallicity 0.6594220E+00 Ellipticity -0.1375453E+01 Gb(Abramov) 0.6398608E-02 Vb(Abramov) -0.4557643E-02 Hb(Abramov) 0.1840965E-02 Ex_ueg -0.1168056E-02 Ec_ueg -0.2751319E-03 Delta_ex -0.1485279E-02 Delta_ec 0.4817606E-03 Delta_et -0.3209786E-02 Pxc 0.4245440E+01 Qxc -0.3083023E+01 3,+1 65 3 -1 1.719877 2.950290 0.688621 Rho 0.1530988E+00 |GRAD(Rho)| 0.2837412E-15 GRAD(Rho)x -0.1317306E-15 GRAD(Rho)y -0.1204820E-16 GRAD(Rho)z 0.2510199E-15 Laplacian 0.6418681E+00 (-1/4)Del**2(Rho)) -0.1604670E+00 Diamond 0.1343923E+01 Metallicity 0.4703854E+01 Ellipticity 0.1734126E-01 Gb(Abramov) 0.2327803E+00 Vb(Abramov) -0.3050935E+00 Hb(Abramov) -0.7231324E-01 Ex_ueg -0.6048963E-01 Ec_ueg -0.8642179E-02 Delta_ex -0.6938345E-01 Delta_ec 0.1639044E-01 Delta_et -0.2192483E+00 Pxc 0.6999350E+01 Qxc -0.4233166E+01 3,-1 66 3 +1 1.801400 1.812832 1.824803 Rho 0.1185256E-01 |GRAD(Rho)| 0.5422976E-17 GRAD(Rho)x -0.2266108E-18 GRAD(Rho)y -0.5325922E-17 GRAD(Rho)z -0.9959245E-18 Laplacian 0.5802637E-01 (-1/4)Del**2(Rho)) -0.1450659E-01 Diamond 0.2279356E-02 Metallicity 0.7317141E+00 Ellipticity -0.1272959E+01 Gb(Abramov) 0.1144017E-01 Vb(Abramov) -0.8373757E-02 Hb(Abramov) 0.3066418E-02 Ex_ueg -0.1995881E-02 Ec_ueg -0.4527670E-03 Delta_ex -0.2841006E-02 Delta_ec 0.7496751E-03 Delta_et -0.5607044E-02 Pxc 0.4408186E+01 Qxc -0.3789650E+01 3,+1 67 3 -1 1.865380 3.108592 -0.806899 Rho 0.2063769E+00 |GRAD(Rho)| 0.1278718E-13 GRAD(Rho)x -0.1021400E-13 GRAD(Rho)y -0.4733383E-14 GRAD(Rho)z -0.6064756E-14 Laplacian 0.7833529E+00 (-1/4)Del**2(Rho)) -0.1958382E+00 Diamond 0.2315256E+01 Metallicity 0.6340021E+01 Ellipticity 0.5819933E-01 Gb(Abramov) 0.3374952E+00 Vb(Abramov) -0.4791522E+00 Hb(Abramov) -0.1416570E+00 Ex_ueg -0.9007406E-01 Ec_ueg -0.1214589E-01 Delta_ex -0.9104874E-01 Delta_ec 0.1812535E-01 Delta_et -0.2492529E+00 Pxc 0.7416011E+01 Qxc -0.5023281E+01 3,-1 68 3 -1 2.995245 2.214715 -0.740130 Rho 0.1022915E+00 |GRAD(Rho)| 0.2061538E-15 GRAD(Rho)x 0.1980363E-15 GRAD(Rho)y 0.6871131E-17 GRAD(Rho)z -0.5686640E-16 Laplacian 0.4084064E+00 (-1/4)Del**2(Rho)) -0.1021016E+00 Diamond 0.5281445E+00 Metallicity 0.3775023E+01 Ellipticity 0.2078995E-01 Gb(Abramov) 0.1323070E+00 Vb(Abramov) -0.1625125E+00 Hb(Abramov) -0.3020545E-01 Ex_ueg -0.3533222E-01 Ec_ueg -0.5464069E-02 Delta_ex -0.4011285E-01 Delta_ec 0.1151303E-01 Delta_et -0.1438860E+00 Pxc 0.6466284E+01 Qxc -0.3484126E+01 3,-1 69 3 -1 2.249888 -0.743287 2.989784 Rho 0.9496060E-01 |GRAD(Rho)| 0.7281634E-16 GRAD(Rho)x 0.5879764E-16 GRAD(Rho)y 0.4042380E-16 GRAD(Rho)z 0.1452492E-16 Laplacian 0.3825306E+00 (-1/4)Del**2(Rho)) -0.9563264E-01 Diamond 0.4508837E+00 Metallicity 0.3560570E+01 Ellipticity 0.2741574E-01 Gb(Abramov) 0.1205062E+00 Vb(Abramov) -0.1453798E+00 Hb(Abramov) -0.2487357E-01 Ex_ueg -0.3199703E-01 Ec_ueg -0.5020808E-02 Delta_ex -0.3690559E-01 Delta_ec 0.1091601E-01 Delta_et -0.1343350E+00 Pxc 0.6372885E+01 Qxc -0.3380868E+01 3,-1 70 3 -1 0.668107 -1.582876 1.863791 Rho 0.3708333E-01 |GRAD(Rho)| 0.9134461E-16 GRAD(Rho)x -0.1368599E-16 GRAD(Rho)y -0.5574874E-16 GRAD(Rho)z 0.7105357E-16 Laplacian 0.1397987E+00 (-1/4)Del**2(Rho)) -0.3494968E-01 Diamond 0.4504263E-01 Metallicity 0.2032706E+01 Ellipticity 0.8349410E-01 Gb(Abramov) 0.3514019E-01 Vb(Abramov) -0.3533070E-01 Hb(Abramov) -0.1905118E-03 Ex_ueg -0.9133210E-02 Ec_ueg -0.1714438E-02 Delta_ex -0.1054303E-01 Delta_ec 0.3926141E-02 Delta_et -0.3821064E-01 Pxc 0.5327233E+01 Qxc -0.2685341E+01 3,-1 71 3 -1 1.865312 -0.458258 1.620422 Rho 0.3746192E-01 |GRAD(Rho)| 0.4885224E-16 GRAD(Rho)x 0.3394040E-16 GRAD(Rho)y -0.2404446E-16 GRAD(Rho)z -0.2562137E-16 Laplacian 0.1420038E+00 (-1/4)Del**2(Rho)) -0.3550094E-01 Diamond 0.4664757E-01 Metallicity 0.2035308E+01 Ellipticity 0.1147851E+00 Gb(Abramov) 0.3570985E-01 Vb(Abramov) -0.3591876E-01 Hb(Abramov) -0.2089092E-03 Ex_ueg -0.9257743E-02 Ec_ueg -0.1734547E-02 Delta_ex -0.1075282E-01 Delta_ec 0.4016936E-02 Delta_et -0.3920313E-01 Pxc 0.5337267E+01 Qxc -0.2676871E+01 3,-1 72 3 +1 1.167031 -2.121250 1.124304 Rho 0.2712586E-01 |GRAD(Rho)| 0.4043753E-16 GRAD(Rho)x 0.3706363E-17 GRAD(Rho)y 0.3485788E-16 GRAD(Rho)z -0.2015898E-16 Laplacian 0.1081897E+00 (-1/4)Del**2(Rho)) -0.2704743E-01 Diamond 0.1663211E-01 Metallicity 0.1559791E+01 Ellipticity -0.5398135E+01 Gb(Abramov) 0.2506300E-01 Vb(Abramov) -0.2307858E-01 Hb(Abramov) 0.1984421E-02 Ex_ueg -0.6019536E-02 Ec_ueg -0.1196332E-02 Delta_ex -0.6955324E-02 Delta_ec 0.1974858E-02 Delta_et -0.1775768E-01 Pxc 0.5031660E+01 Qxc -0.3521936E+01 3,+1 73 3 +3 1.136816 1.129692 1.124616 Rho 0.4371339E-02 |GRAD(Rho)| 0.3519871E-17 GRAD(Rho)x 0.1291169E-17 GRAD(Rho)y 0.2949068E-17 GRAD(Rho)z 0.1423157E-17 Laplacian 0.1785216E-01 (-1/4)Del**2(Rho)) -0.4463039E-02 Diamond 0.1128362E-03 Metallicity 0.4511075E+00 Ellipticity -0.1706555E+00 Gb(Abramov) 0.3310911E-02 Vb(Abramov) -0.2158783E-02 Hb(Abramov) 0.1152128E-02 Ex_ueg -0.5278831E-03 Ec_ueg -0.1199601E-03 Delta_ex -0.6044063E-03 Delta_ec 0.9669127E-04 Delta_et -0.6948742E-03 Pxc 0.4400489E+01 Qxc -0.6250888E+01 3,+3 74 3 -1 3.011581 3.494417 0.101675 Rho 0.2508103E+00 |GRAD(Rho)| 0.4485168E-10 GRAD(Rho)x 0.2957400E-10 GRAD(Rho)y 0.3288143E-10 GRAD(Rho)z 0.7474143E-11 Laplacian 0.9060556E+00 (-1/4)Del**2(Rho)) -0.2265139E+00 Diamond 0.3369143E+01 Metallicity 0.7586369E+01 Ellipticity 0.1431717E-01 Gb(Abramov) 0.4374123E+00 Vb(Abramov) -0.6483107E+00 Hb(Abramov) -0.2108984E+00 Ex_ueg -0.1168187E+00 Ec_ueg -0.1518960E-01 Delta_ex -0.1106906E+00 Delta_ec 0.1966453E-01 Delta_et -0.2723112E+00 Pxc 0.7690702E+01 Qxc -0.5628945E+01 3,-1 75 3 -1 -1.594522 1.817262 0.647152 Rho 0.3582388E-01 |GRAD(Rho)| 0.1175403E-12 GRAD(Rho)x -0.7794960E-15 GRAD(Rho)y -0.6659576E-13 GRAD(Rho)z 0.9685103E-13 Laplacian 0.1344636E+00 (-1/4)Del**2(Rho)) -0.3361591E-01 Diamond 0.4116131E-01 Metallicity 0.1995091E+01 Ellipticity 0.7533699E-01 Gb(Abramov) 0.3358841E-01 Vb(Abramov) -0.3356090E-01 Hb(Abramov) 0.2750567E-04 Ex_ueg -0.8721982E-02 Ec_ueg -0.1647740E-02 Delta_ex -0.1004217E-01 Delta_ec 0.3756467E-02 Delta_et -0.3622033E-01 Pxc 0.5293299E+01 Qxc -0.2673301E+01 3,-1 76 3 -1 -2.941376 0.816395 1.784408 Rho 0.1221248E+00 |GRAD(Rho)| 0.2920639E-11 GRAD(Rho)x 0.1351151E-11 GRAD(Rho)y -0.2217451E-11 GRAD(Rho)z 0.1336949E-11 Laplacian 0.4718660E+00 (-1/4)Del**2(Rho)) -0.1179665E+00 Diamond 0.7581301E+00 Metallicity 0.4390032E+01 Ellipticity 0.1080376E-01 Gb(Abramov) 0.1649571E+00 Vb(Abramov) -0.2119477E+00 Hb(Abramov) -0.4699062E-01 Ex_ueg -0.4474972E-01 Ec_ueg -0.6683787E-02 Delta_ex -0.4835678E-01 Delta_ec 0.1284333E-01 Delta_et -0.1660220E+00 Pxc 0.6695264E+01 Qxc -0.3765128E+01 3,-1 77 3 -1 -1.652095 0.446198 1.606412 Rho 0.5405572E-01 |GRAD(Rho)| 0.4259855E-13 GRAD(Rho)x -0.3096792E-13 GRAD(Rho)y -0.1005945E-14 GRAD(Rho)z 0.2923375E-13 Laplacian 0.2063984E+00 (-1/4)Del**2(Rho)) -0.5159961E-01 Diamond 0.1145161E+00 Metallicity 0.2580137E+01 Ellipticity 0.2351441E-01 Gb(Abramov) 0.5658875E-01 Vb(Abramov) -0.6157789E-01 Hb(Abramov) -0.4989142E-02 Ex_ueg -0.1509526E-01 Ec_ueg -0.2640255E-02 Delta_ex -0.1725652E-01 Delta_ec 0.6020294E-02 Delta_et -0.6473591E-01 Pxc 0.5717348E+01 Qxc -0.2866392E+01 3,-1 78 3 -1 -1.972446 0.745359 2.847439 Rho 0.1337438E+00 |GRAD(Rho)| 0.7343593E-12 GRAD(Rho)x -0.4716805E-12 GRAD(Rho)y -0.5096444E-12 GRAD(Rho)z -0.2388801E-12 Laplacian 0.5400939E+00 (-1/4)Del**2(Rho)) -0.1350235E+00 Diamond 0.9574461E+00 Metallicity 0.4462726E+01 Ellipticity 0.4427331E-01 Gb(Abramov) 0.1904445E+00 Vb(Abramov) -0.2458654E+00 Hb(Abramov) -0.5542096E-01 Ex_ueg -0.5051458E-01 Ec_ueg -0.7411154E-02 Delta_ex -0.5644505E-01 Delta_ec 0.1417251E-01 Delta_et -0.1856283E+00 Pxc 0.6816021E+01 Qxc -0.3982715E+01 3,-1 79 3 -1 -2.881756 -0.592570 1.613221 Rho 0.1575912E+00 |GRAD(Rho)| 0.2329394E-15 GRAD(Rho)x -0.3131989E-16 GRAD(Rho)y -0.1180019E-15 GRAD(Rho)z -0.1983819E-15 Laplacian 0.6168353E+00 (-1/4)Del**2(Rho)) -0.1542088E+00 Diamond 0.1354692E+01 Metallicity 0.5136460E+01 Ellipticity 0.1325265E+00 Gb(Abramov) 0.2348204E+00 Vb(Abramov) -0.3154321E+00 Hb(Abramov) -0.8061162E-01 Ex_ueg -0.6286771E-01 Ec_ueg -0.8931218E-02 Delta_ex -0.6731784E-01 Delta_ec 0.1592989E-01 Delta_et -0.2146421E+00 Pxc 0.7039098E+01 Qxc -0.4225883E+01 3,-1 80 3 -1 -0.894143 0.171537 -2.023696 Rho 0.7928015E-02 |GRAD(Rho)| 0.7517682E-17 GRAD(Rho)x -0.7221783E-19 GRAD(Rho)y -0.6422923E-17 GRAD(Rho)z 0.3905944E-17 Laplacian 0.3014974E-01 (-1/4)Del**2(Rho)) -0.7537435E-02 Diamond 0.1558447E-02 Metallicity 0.7204498E+00 Ellipticity 0.8592672E+00 Gb(Abramov) 0.5930014E-02 Vb(Abramov) -0.4322593E-02 Hb(Abramov) 0.1607421E-02 Ex_ueg -0.1167538E-02 Ec_ueg -0.2750147E-03 Delta_ex -0.1769351E-02 Delta_ec 0.1174071E-02 Delta_et -0.7234537E-02 Pxc 0.4245366E+01 Qxc -0.1507022E+01 3,-1 81 3 +1 -0.635162 0.424874 -1.848456 Rho 0.7586533E-02 |GRAD(Rho)| 0.4474611E-17 GRAD(Rho)x 0.3422168E-18 GRAD(Rho)y -0.3783431E-17 GRAD(Rho)z -0.2364462E-17 Laplacian 0.2784564E-01 (-1/4)Del**2(Rho)) -0.6961410E-02 Diamond 0.8455394E-03 Metallicity 0.7248725E+00 Ellipticity -0.2150258E+01 Gb(Abramov) 0.5481962E-02 Vb(Abramov) -0.4002515E-02 Hb(Abramov) 0.1479448E-02 Ex_ueg -0.1100972E-02 Ec_ueg -0.2598655E-03 Delta_ex -0.1348315E-02 Delta_ec 0.5984709E-03 Delta_et -0.3786391E-02 Pxc 0.4236698E+01 Qxc -0.2252933E+01 3,+1 82 3 -1 0.370345 0.355134 -0.361634 Rho 0.1833382E+00 |GRAD(Rho)| 0.2641502E-12 GRAD(Rho)x -0.1649998E-12 GRAD(Rho)y -0.1635145E-12 GRAD(Rho)z 0.1257515E-12 Laplacian 0.5425784E+00 (-1/4)Del**2(Rho)) -0.1356446E+00 Diamond 0.1559638E+01 Metallicity 0.7514595E+01 Ellipticity 0.1062181E-01 Gb(Abramov) 0.2603154E+00 Vb(Abramov) -0.3849862E+00 Hb(Abramov) -0.1246708E+00 Ex_ueg -0.7692289E-01 Ec_ueg -0.1061081E-01 Delta_ex -0.6247703E-01 Delta_ec 0.1525918E-01 Delta_et -0.2147963E+00 Pxc 0.7249485E+01 Qxc -0.4094389E+01 3,-1 83 3 -1 -0.347519 0.333127 0.358272 Rho 0.1820378E+00 |GRAD(Rho)| 0.5007520E-13 GRAD(Rho)x 0.2518160E-13 GRAD(Rho)y -0.3027711E-13 GRAD(Rho)z -0.3093072E-13 Laplacian 0.5380505E+00 (-1/4)Del**2(Rho)) -0.1345126E+00 Diamond 0.1535522E+01 Metallicity 0.7488466E+01 Ellipticity 0.1100339E-01 Gb(Abramov) 0.2575573E+00 Vb(Abramov) -0.3806019E+00 Hb(Abramov) -0.1230447E+00 Ex_ueg -0.7619630E-01 Ec_ueg -0.1052506E-01 Delta_ex -0.6186377E-01 Delta_ec 0.1518671E-01 Delta_et -0.2136295E+00 Pxc 0.7239513E+01 Qxc -0.4073548E+01 3,-1 84 3 +1 -0.593080 1.529433 -0.545935 Rho 0.1014965E-01 |GRAD(Rho)| 0.1320407E-10 GRAD(Rho)x -0.9961013E-11 GRAD(Rho)y 0.7989541E-11 GRAD(Rho)z 0.3360509E-11 Laplacian 0.4378094E-01 (-1/4)Del**2(Rho)) -0.1094523E-01 Diamond 0.1527935E-02 Metallicity 0.7488812E+00 Ellipticity -0.1436258E+01 Gb(Abramov) 0.8662936E-02 Vb(Abramov) -0.6380638E-02 Hb(Abramov) 0.2282298E-02 Ex_ueg -0.1623004E-02 Ec_ueg -0.3748385E-03 Delta_ex -0.2107758E-02 Delta_ec 0.6541935E-03 Delta_et -0.4635642E-02 Pxc 0.4329876E+01 Qxc -0.3221919E+01 3,+1 85 3 -1 0.398198 1.511058 -1.700660 Rho 0.5010756E-01 |GRAD(Rho)| 0.4275643E-16 GRAD(Rho)x -0.3483719E-16 GRAD(Rho)y 0.6943129E-17 GRAD(Rho)z -0.2379654E-16 Laplacian 0.1881010E+00 (-1/4)Del**2(Rho)) -0.4702526E-01 Diamond 0.9672265E-01 Metallicity 0.2494943E+01 Ellipticity 0.2307328E-01 Gb(Abramov) 0.5090440E-01 Vb(Abramov) -0.5478354E-01 Hb(Abramov) -0.3879138E-02 Ex_ueg -0.1364340E-01 Ec_ueg -0.2420820E-02 Delta_ex -0.1553829E-01 Delta_ec 0.5688222E-02 Delta_et -0.6003878E-01 Pxc 0.5635860E+01 Qxc -0.2731661E+01 3,-1 86 3 -1 0.753661 1.611681 -2.981145 Rho 0.1027433E+00 |GRAD(Rho)| 0.1672024E-12 GRAD(Rho)x -0.1447862E-12 GRAD(Rho)y 0.7505966E-13 GRAD(Rho)z 0.3687363E-13 Laplacian 0.3995978E+00 (-1/4)Del**2(Rho)) -0.9989945E-01 Diamond 0.5195917E+00 Metallicity 0.3886682E+01 Ellipticity 0.2224781E-01 Gb(Abramov) 0.1313125E+00 Vb(Abramov) -0.1627256E+00 Hb(Abramov) -0.3141309E-01 Ex_ueg -0.3554045E-01 Ec_ueg -0.5491527E-02 Delta_ex -0.3928936E-01 Delta_ec 0.1125627E-01 Delta_et -0.1408030E+00 Pxc 0.6471870E+01 Qxc -0.3490444E+01 3,-1 87 3 +1 1.454745 -1.029406 2.199610 Rho 0.2056685E-01 |GRAD(Rho)| 0.3609664E-16 GRAD(Rho)x 0.1907017E-18 GRAD(Rho)y -0.1269967E-16 GRAD(Rho)z 0.3378830E-16 Laplacian 0.7179060E-01 (-1/4)Del**2(Rho)) -0.1794765E-01 Diamond 0.6068852E-02 Metallicity 0.1481922E+01 Ellipticity -0.2328320E+01 Gb(Abramov) 0.1639793E-01 Vb(Abramov) -0.1484822E-01 Hb(Abramov) 0.1549715E-02 Ex_ueg -0.4161745E-02 Ec_ueg -0.8682126E-03 Delta_ex -0.4083259E-02 Delta_ec 0.9390737E-03 Delta_et -0.7996849E-02 Pxc 0.4793463E+01 Qxc -0.4348178E+01 3,+1 88 3 -1 0.701963 1.698818 2.910038 Rho 0.1862413E+00 |GRAD(Rho)| 0.8288143E-11 GRAD(Rho)x -0.5718822E-11 GRAD(Rho)y 0.5833065E-11 GRAD(Rho)z -0.1401333E-11 Laplacian 0.7763885E+00 (-1/4)Del**2(Rho)) -0.1940971E+00 Diamond 0.2023177E+01 Metallicity 0.5390894E+01 Ellipticity 0.3078865E-01 Gb(Abramov) 0.3037909E+00 Vb(Abramov) -0.4134847E+00 Hb(Abramov) -0.1096938E+00 Ex_ueg -0.7855125E-01 Ec_ueg -0.1080260E-01 Delta_ex -0.8787064E-01 Delta_ec 0.1840437E-01 Delta_et -0.2506901E+00 Pxc 0.7271515E+01 Qxc -0.4774443E+01 3,-1 89 3 -1 0.682726 2.763606 -1.999718 Rho 0.5429514E-01 |GRAD(Rho)| 0.3834498E-16 GRAD(Rho)x -0.1423608E-16 GRAD(Rho)y -0.3490115E-16 GRAD(Rho)z -0.7041385E-17 Laplacian 0.2141229E+00 (-1/4)Del**2(Rho)) -0.5353073E-01 Diamond 0.1245804E+00 Metallicity 0.2505445E+01 Ellipticity 0.2260718E-01 Gb(Abramov) 0.5804021E-01 Vb(Abramov) -0.6254968E-01 Hb(Abramov) -0.4509475E-02 Ex_ueg -0.1518447E-01 Ec_ueg -0.2653634E-02 Delta_ex -0.1811797E-01 Delta_ec 0.6594409E-02 Delta_et -0.7111730E-01 Pxc 0.5722143E+01 Qxc -0.2747474E+01 3,-1 90 3 +1 1.126615 1.129877 -2.101862 Rho 0.2706690E-01 |GRAD(Rho)| 0.1187098E-15 GRAD(Rho)x 0.1982905E-16 GRAD(Rho)y 0.1237390E-16 GRAD(Rho)z -0.1163861E-15 Laplacian 0.1077912E+00 (-1/4)Del**2(Rho)) -0.2694780E-01 Diamond 0.1674890E-01 Metallicity 0.1559890E+01 Ellipticity -0.6325511E+01 Gb(Abramov) 0.2497114E-01 Vb(Abramov) -0.2299447E-01 Hb(Abramov) 0.1976667E-02 Ex_ueg -0.6002097E-02 Ec_ueg -0.1193332E-02 Delta_ex -0.6947936E-02 Delta_ec 0.2007277E-02 Delta_et -0.1803307E-01 Pxc 0.5029696E+01 Qxc -0.3461373E+01 3,+1 91 3 +1 0.888243 2.143011 -1.439820 Rho 0.2442732E-01 |GRAD(Rho)| 0.3163348E-16 GRAD(Rho)x 0.1725633E-16 GRAD(Rho)y 0.2037531E-16 GRAD(Rho)z -0.1696299E-16 Laplacian 0.9228425E-01 (-1/4)Del**2(Rho)) -0.2307106E-01 Diamond 0.9322569E-02 Metallicity 0.1535602E+01 Ellipticity -0.1990353E+01 Gb(Abramov) 0.2128537E-01 Vb(Abramov) -0.1949968E-01 Hb(Abramov) 0.1785693E-02 Ex_ueg -0.5234632E-02 Ec_ueg -0.1059924E-02 Delta_ex -0.5438915E-02 Delta_ec 0.1092366E-02 Delta_et -0.9705415E-02 Pxc 0.4938686E+01 Qxc -0.4979024E+01 3,+1 92 3 +1 -1.035665 2.174953 1.398109 Rho 0.2078694E-01 |GRAD(Rho)| 0.5154666E-16 GRAD(Rho)x -0.3124232E-17 GRAD(Rho)y -0.4124780E-16 GRAD(Rho)z -0.3075576E-16 Laplacian 0.7334510E-01 (-1/4)Del**2(Rho)) -0.1833627E-01 Diamond 0.6507314E-02 Metallicity 0.1476476E+01 Ellipticity -0.2485840E+01 Gb(Abramov) 0.1673636E-01 Vb(Abramov) -0.1513645E-01 Hb(Abramov) 0.1599913E-02 Ex_ueg -0.4221232E-02 Ec_ueg -0.8790271E-03 Delta_ex -0.4213739E-02 Delta_ec 0.1012775E-02 Delta_et -0.8621210E-02 Pxc 0.4802163E+01 Qxc -0.4160587E+01 3,+1 93 3 -1 1.632472 1.846355 -0.446503 Rho 0.3847155E-01 |GRAD(Rho)| 0.2391019E-16 GRAD(Rho)x 0.2085543E-16 GRAD(Rho)y 0.1137269E-16 GRAD(Rho)z 0.2722152E-17 Laplacian 0.1473341E+00 (-1/4)Del**2(Rho)) -0.3683352E-01 Diamond 0.5020815E-01 Metallicity 0.2050577E+01 Ellipticity 0.1212846E+00 Gb(Abramov) 0.3714401E-01 Vb(Abramov) -0.3745450E-01 Hb(Abramov) -0.3104883E-03 Ex_ueg -0.9591900E-02 Ec_ueg -0.1788311E-02 Delta_ex -0.1123232E-01 Delta_ec 0.4169831E-02 Delta_et -0.4098652E-01 Pxc 0.5363664E+01 Qxc -0.2693710E+01 3,-1 94 3 +1 0.459541 -1.862093 -0.644842 Rho 0.7564715E-02 |GRAD(Rho)| 0.4490633E-14 GRAD(Rho)x 0.2185648E-14 GRAD(Rho)y 0.1751047E-14 GRAD(Rho)z 0.3510350E-14 Laplacian 0.2807123E-01 (-1/4)Del**2(Rho)) -0.7017809E-02 Diamond 0.8517165E-03 Metallicity 0.7156038E+00 Ellipticity -0.2119464E+01 Gb(Abramov) 0.5515534E-02 Vb(Abramov) -0.4013260E-02 Hb(Abramov) 0.1502275E-02 Ex_ueg -0.1096752E-02 Ec_ueg -0.2588994E-03 Delta_ex -0.1359757E-02 Delta_ec 0.6058423E-03 Delta_et -0.3828520E-02 Pxc 0.4236209E+01 Qxc -0.2244407E+01 3,+1 95 3 -1 3.227790 1.090905 -1.810730 Rho 0.1939500E+00 |GRAD(Rho)| 0.3193939E-14 GRAD(Rho)x 0.6360472E-15 GRAD(Rho)y -0.3117623E-14 GRAD(Rho)z -0.2776913E-15 Laplacian 0.7329562E+00 (-1/4)Del**2(Rho)) -0.1832391E+00 Diamond 0.2038575E+01 Metallicity 0.6109676E+01 Ellipticity 0.5571218E-01 Gb(Abramov) 0.3087479E+00 Vb(Abramov) -0.4342568E+00 Hb(Abramov) -0.1255088E+00 Ex_ueg -0.8291596E-01 Ec_ueg -0.1131417E-01 Delta_ex -0.8404881E-01 Delta_ec 0.1760501E-01 Delta_et -0.2420798E+00 Pxc 0.7328503E+01 Qxc -0.4774143E+01 3,-1 96 3 -1 2.760214 -0.477076 -1.822596 Rho 0.1706442E+00 |GRAD(Rho)| 0.1228947E-15 GRAD(Rho)x 0.8601789E-16 GRAD(Rho)y -0.3317659E-16 GRAD(Rho)z 0.8126095E-16 Laplacian 0.7244964E+00 (-1/4)Del**2(Rho)) -0.1811241E+00 Diamond 0.1694932E+01 Metallicity 0.4993398E+01 Ellipticity 0.2732344E-01 Gb(Abramov) 0.2714869E+00 Vb(Abramov) -0.3618496E+00 Hb(Abramov) -0.9036276E-01 Ex_ueg -0.6990482E-01 Ec_ueg -0.9777887E-02 Delta_ex -0.8017051E-01 Delta_ec 0.1750414E-01 Delta_et -0.2360842E+00 Pxc 0.7149277E+01 Qxc -0.4580088E+01 3,-1 97 3 +1 2.165323 -1.439060 0.908964 Rho 0.2423894E-01 |GRAD(Rho)| 0.5489417E-16 GRAD(Rho)x 0.5066475E-17 GRAD(Rho)y -0.1414472E-16 GRAD(Rho)z -0.5279799E-16 Laplacian 0.9149521E-01 (-1/4)Del**2(Rho)) -0.2287380E-01 Diamond 0.9427849E-02 Metallicity 0.1528988E+01 Ellipticity -0.2088957E+01 Gb(Abramov) 0.2107816E-01 Vb(Abramov) -0.1928253E-01 Hb(Abramov) 0.1795639E-02 Ex_ueg -0.5180876E-02 Ec_ueg -0.1050473E-02 Delta_ex -0.5412861E-02 Delta_ec 0.1140357E-02 Delta_et -0.1009458E-01 Pxc 0.4931947E+01 Qxc -0.4746639E+01 3,+1 98 3 +1 2.198367 1.416850 -1.027825 Rho 0.2119660E-01 |GRAD(Rho)| 0.6209531E-14 GRAD(Rho)x 0.4186465E-14 GRAD(Rho)y 0.2427006E-14 GRAD(Rho)z 0.3891198E-14 Laplacian 0.7541205E-01 (-1/4)Del**2(Rho)) -0.1885301E-01 Diamond 0.6884807E-02 Metallicity 0.1483484E+01 Ellipticity -0.2497210E+01 Gb(Abramov) 0.1723003E-01 Vb(Abramov) -0.1560705E-01 Hb(Abramov) 0.1622980E-02 Ex_ueg -0.4332515E-02 Ec_ueg -0.8991947E-03 Delta_ex -0.4357096E-02 Delta_ec 0.1044077E-02 Delta_et -0.8926987E-02 Pxc 0.4818217E+01 Qxc -0.4173156E+01 3,+1 99 3 -1 -0.409877 1.613426 1.808707 Rho 0.3898052E-01 |GRAD(Rho)| 0.4599744E-16 GRAD(Rho)x -0.8535233E-17 GRAD(Rho)y -0.1354744E-16 GRAD(Rho)z -0.4312054E-16 Laplacian 0.1455165E+00 (-1/4)Del**2(Rho)) -0.3637913E-01 Diamond 0.5046247E-01 Metallicity 0.2122170E+01 Ellipticity 0.7954718E-01 Gb(Abramov) 0.3711987E-01 Vb(Abramov) -0.3786061E-01 Hb(Abramov) -0.7407409E-03 Ex_ueg -0.9761470E-02 Ec_ueg -0.1815487E-02 Delta_ex -0.1112897E-01 Delta_ec 0.4115761E-02 Delta_et -0.4059715E-01 Pxc 0.5376777E+01 Qxc -0.2703989E+01 3,-1 100 3 -1 0.829710 -2.877181 2.171200 Rho 0.1843409E+00 |GRAD(Rho)| 0.7638182E-13 GRAD(Rho)x -0.3158332E-13 GRAD(Rho)y 0.3817766E-13 GRAD(Rho)z 0.5813039E-13 Laplacian 0.7070440E+00 (-1/4)Del**2(Rho)) -0.1767610E+00 Diamond 0.1845098E+01 Metallicity 0.5819283E+01 Ellipticity 0.5548809E-01 Gb(Abramov) 0.2892777E+00 Vb(Abramov) -0.4017944E+00 Hb(Abramov) -0.1125167E+00 Ex_ueg -0.7748434E-01 Ec_ueg -0.1067700E-01 Delta_ex -0.8000538E-01 Delta_ec 0.1714686E-01 Delta_et -0.2343953E+00 Pxc 0.7257130E+01 Qxc -0.4665890E+01 3,-1 101 3 -1 1.534151 -1.721892 0.407677 Rho 0.5036352E-01 |GRAD(Rho)| 0.1940335E-15 GRAD(Rho)x -0.1040489E-15 GRAD(Rho)y 0.1429643E-15 GRAD(Rho)z 0.7990019E-16 Laplacian 0.1901494E+00 (-1/4)Del**2(Rho)) -0.4753735E-01 Diamond 0.9863883E-01 Metallicity 0.2489115E+01 Ellipticity 0.2310197E-01 Gb(Abramov) 0.5141256E-01 Vb(Abramov) -0.5528776E-01 Hb(Abramov) -0.3875208E-02 Ex_ueg -0.1373641E-01 Ec_ueg -0.2434978E-02 Delta_ex -0.1573544E-01 Delta_ec 0.5763927E-02 Delta_et -0.6092312E-01 Pxc 0.5641286E+01 Qxc -0.2729986E+01 3,-1 102 3 -1 1.130723 -1.815140 3.249919 Rho 0.2007898E+00 |GRAD(Rho)| 0.3997008E-12 GRAD(Rho)x -0.2993316E-12 GRAD(Rho)y -0.2235711E-12 GRAD(Rho)z -0.1420467E-12 Laplacian 0.7517805E+00 (-1/4)Del**2(Rho)) -0.1879451E+00 Diamond 0.2182500E+01 Metallicity 0.6310903E+01 Ellipticity 0.5566935E-01 Gb(Abramov) 0.3229807E+00 Vb(Abramov) -0.4580162E+00 Hb(Abramov) -0.1350355E+00 Ex_ueg -0.8683749E-01 Ec_ueg -0.1177089E-01 Delta_ex -0.8698786E-01 Delta_ec 0.1792084E-01 Delta_et -0.2473012E+00 Pxc 0.7377311E+01 Qxc -0.4854005E+01 3,-1 103 3 -1 3.140153 -0.813742 1.857107 Rho 0.2063538E+00 |GRAD(Rho)| 0.3422130E-11 GRAD(Rho)x 0.1110681E-11 GRAD(Rho)y -0.2690681E-11 GRAD(Rho)z -0.1799332E-11 Laplacian 0.7722911E+00 (-1/4)Del**2(Rho)) -0.1930728E+00 Diamond 0.2291459E+01 Metallicity 0.6429632E+01 Ellipticity 0.5156144E-01 Gb(Abramov) 0.3356130E+00 Vb(Abramov) -0.4781532E+00 Hb(Abramov) -0.1425402E+00 Ex_ueg -0.9006061E-01 Ec_ueg -0.1214434E-01 Delta_ex -0.8982038E-01 Delta_ec 0.1797694E-01 Delta_et -0.2475973E+00 Pxc 0.7415853E+01 Qxc -0.4996421E+01 3,-1 104 3 -1 -0.357300 -0.403466 -0.399279 Rho 0.2354316E+00 |GRAD(Rho)| 0.5869090E-15 GRAD(Rho)x 0.5107238E-15 GRAD(Rho)y -0.1596387E-16 GRAD(Rho)z 0.2887361E-15 Laplacian 0.1128716E+01 (-1/4)Del**2(Rho)) -0.2821789E+00 Diamond 0.3992249E+01 Metallicity 0.5480286E+01 Ellipticity 0.4117732E-02 Gb(Abramov) 0.4458562E+00 Vb(Abramov) -0.6095334E+00 Hb(Abramov) -0.1636772E+00 Ex_ueg -0.1073672E+00 Ec_ueg -0.1412389E-01 Delta_ex -0.1361899E+00 Delta_ec 0.2596903E-01 Delta_et -0.3633110E+00 Pxc 0.7601814E+01 Qxc -0.5244318E+01 3,-1 105 3 -1 2.010392 0.557610 2.738301 Rho 0.1010466E+00 |GRAD(Rho)| 0.1412305E-15 GRAD(Rho)x -0.1300433E-15 GRAD(Rho)y 0.4748467E-16 GRAD(Rho)z 0.2792837E-16 Laplacian 0.4251403E+00 (-1/4)Del**2(Rho)) -0.1062851E+00 Diamond 0.5416831E+00 Metallicity 0.3553179E+01 Ellipticity 0.3840510E-01 Gb(Abramov) 0.1337984E+00 Vb(Abramov) -0.1613117E+00 Hb(Abramov) -0.2751329E-01 Ex_ueg -0.3476007E-01 Ec_ueg -0.5388495E-02 Delta_ex -0.4163702E-01 Delta_ec 0.1201583E-01 Delta_et -0.1498028E+00 Pxc 0.6450794E+01 Qxc -0.3465180E+01 3,-1 106 3 -1 2.138660 0.793226 -2.875958 Rho 0.1818981E+00 |GRAD(Rho)| 0.4061180E-15 GRAD(Rho)x -0.1233280E-16 GRAD(Rho)y 0.2045889E-15 GRAD(Rho)z -0.3506039E-15 Laplacian 0.7004119E+00 (-1/4)Del**2(Rho)) -0.1751030E+00 Diamond 0.1798511E+01 Metallicity 0.5745221E+01 Ellipticity 0.5454898E-01 Gb(Abramov) 0.2844029E+00 Vb(Abramov) -0.3937027E+00 Hb(Abramov) -0.1092999E+00 Ex_ueg -0.7611835E-01 Ec_ueg -0.1051585E-01 Delta_ex -0.7898732E-01 Delta_ec 0.1704277E-01 Delta_et -0.2326397E+00 Pxc 0.7238438E+01 Qxc -0.4634653E+01 3,-1 107 3 -1 1.853332 0.646768 -1.572293 Rho 0.3714556E-01 |GRAD(Rho)| 0.9244343E-16 GRAD(Rho)x -0.8309796E-16 GRAD(Rho)y 0.4678692E-17 GRAD(Rho)z 0.4023216E-16 Laplacian 0.1404433E+00 (-1/4)Del**2(Rho)) -0.3511083E-01 Diamond 0.4534281E-01 Metallicity 0.2029038E+01 Ellipticity 0.7322557E-01 Gb(Abramov) 0.3528076E-01 Vb(Abramov) -0.3545068E-01 Hb(Abramov) -0.1699236E-03 Ex_ueg -0.9153648E-02 Ec_ueg -0.1717741E-02 Delta_ex -0.1059537E-01 Delta_ec 0.3942958E-02 Delta_et -0.3839149E-01 Pxc 0.5328887E+01 Qxc -0.2687164E+01 3,-1 108 3 -1 2.739455 2.017150 0.579901 Rho 0.1133091E+00 |GRAD(Rho)| 0.2954679E-14 GRAD(Rho)x -0.7657144E-15 GRAD(Rho)y -0.2164860E-14 GRAD(Rho)z 0.1859353E-14 Laplacian 0.4829216E+00 (-1/4)Del**2(Rho)) -0.1207304E+00 Diamond 0.7045875E+00 Metallicity 0.3785979E+01 Ellipticity 0.3208657E-01 Gb(Abramov) 0.1566674E+00 Vb(Abramov) -0.1926044E+00 Hb(Abramov) -0.3593699E-01 Ex_ueg -0.4049534E-01 Ec_ueg -0.6138097E-02 Delta_ex -0.4855545E-01 Delta_ec 0.1325794E-01 Delta_et -0.1689060E+00 Pxc 0.6597377E+01 Qxc -0.3662367E+01 3,-1 109 3 -1 -3.029600 3.466428 0.174493 Rho 0.2533241E+00 |GRAD(Rho)| 0.9624329E-13 GRAD(Rho)x -0.8320731E-13 GRAD(Rho)y 0.4823496E-13 GRAD(Rho)z 0.3564098E-14 Laplacian 0.9164434E+00 (-1/4)Del**2(Rho)) -0.2291108E+00 Diamond 0.3444226E+01 Metallicity 0.7626084E+01 Ellipticity 0.7429063E-02 Gb(Abramov) 0.4439437E+00 Vb(Abramov) -0.6587765E+00 Hb(Abramov) -0.2148328E+00 Ex_ueg -0.1183824E+00 Ec_ueg -0.1536503E-01 Delta_ex -0.1122301E+00 Delta_ec 0.1978798E-01 Delta_et -0.2738728E+00 Pxc 0.7704664E+01 Qxc -0.5671630E+01 3,-1 110 3 -1 -1.852088 2.730116 -0.460970 Rho 0.1717288E+00 |GRAD(Rho)| 0.2656485E-13 GRAD(Rho)x -0.1677963E-13 GRAD(Rho)y 0.5015543E-14 GRAD(Rho)z 0.1997447E-13 Laplacian 0.7301512E+00 (-1/4)Del**2(Rho)) -0.1825378E+00 Diamond 0.1719112E+01 Metallicity 0.5007323E+01 Ellipticity 0.2910153E-01 Gb(Abramov) 0.2740295E+00 Vb(Abramov) -0.3655212E+00 Hb(Abramov) -0.9149170E-01 Ex_ueg -0.7049786E-01 Ec_ueg -0.9848689E-02 Delta_ex -0.8090733E-01 Delta_ec 0.1758050E-01 Delta_et -0.2371913E+00 Pxc 0.7158096E+01 Qxc -0.4602106E+01 3,-1 111 3 -1 -1.851858 3.198307 1.086094 Rho 0.2010262E+00 |GRAD(Rho)| 0.4481268E-14 GRAD(Rho)x -0.2475721E-14 GRAD(Rho)y -0.1652026E-14 GRAD(Rho)z -0.3350131E-14 Laplacian 0.7546705E+00 (-1/4)Del**2(Rho)) -0.1886676E+00 Diamond 0.2191975E+01 Metallicity 0.6299074E+01 Ellipticity 0.5086400E-01 Gb(Abramov) 0.3238503E+00 Vb(Abramov) -0.4590330E+00 Hb(Abramov) -0.1351827E+00 Ex_ueg -0.8697381E-01 Ec_ueg -0.1178672E-01 Delta_ex -0.8733484E-01 Delta_ec 0.1795974E-01 Delta_et -0.2477804E+00 Pxc 0.7378969E+01 Qxc -0.4862811E+01 3,-1 112 3 -1 -0.728255 2.972714 2.176554 Rho 0.9229674E-01 |GRAD(Rho)| 0.4504658E-13 GRAD(Rho)x -0.7328953E-14 GRAD(Rho)y -0.3517813E-13 GRAD(Rho)z 0.2716579E-13 Laplacian 0.3728469E+00 (-1/4)Del**2(Rho)) -0.9321172E-01 Diamond 0.4216298E+00 Metallicity 0.3483854E+01 Ellipticity 0.2277554E-01 Gb(Abramov) 0.1162638E+00 Vb(Abramov) -0.1393159E+00 Hb(Abramov) -0.2305210E-01 Ex_ueg -0.3080588E-01 Ec_ueg -0.4860828E-02 Delta_ex -0.3567963E-01 Delta_ec 0.1060329E-01 Delta_et -0.1296091E+00 Pxc 0.6337577E+01 Qxc -0.3364959E+01 3,-1 113 3 -1 0.611600 2.759263 1.984984 Rho 0.1429106E+00 |GRAD(Rho)| 0.3187205E-15 GRAD(Rho)x -0.3112744E-15 GRAD(Rho)y -0.2465205E-16 GRAD(Rho)z 0.6390017E-16 Laplacian 0.5981989E+00 (-1/4)Del**2(Rho)) -0.1495497E+00 Diamond 0.1154896E+01 Metallicity 0.4499954E+01 Ellipticity 0.1717617E-01 Gb(Abramov) 0.2118610E+00 Vb(Abramov) -0.2741722E+00 Hb(Abramov) -0.6231124E-01 Ex_ueg -0.5518285E-01 Ec_ueg -0.7991243E-02 Delta_ex -0.6360163E-01 Delta_ec 0.1557126E-01 Delta_et -0.2063057E+00 Pxc 0.6905415E+01 Qxc -0.4084552E+01 3,-1 114 3 -1 -0.794701 1.847525 3.034814 Rho 0.1494320E+00 |GRAD(Rho)| 0.4400640E-15 GRAD(Rho)x 0.4356053E-15 GRAD(Rho)y -0.5751693E-16 GRAD(Rho)z 0.2441488E-16 Laplacian 0.5790451E+00 (-1/4)Del**2(Rho)) -0.1447613E+00 Diamond 0.1179291E+01 Metallicity 0.5007720E+01 Ellipticity 0.2625013E-01 Gb(Abramov) 0.2173282E+00 Vb(Abramov) -0.2898951E+00 Hb(Abramov) -0.7256690E-01 Ex_ueg -0.5856567E-01 Ec_ueg -0.8407163E-02 Delta_ex -0.6223808E-01 Delta_ec 0.1490560E-01 Delta_et -0.1987769E+00 Pxc 0.6966164E+01 Qxc -0.4175483E+01 3,-1 115 3 -1 2.943539 0.688608 1.713663 Rho 0.1737025E+00 |GRAD(Rho)| 0.1761574E-14 GRAD(Rho)x -0.7678862E-16 GRAD(Rho)y -0.1158714E-14 GRAD(Rho)z 0.1324624E-14 Laplacian 0.7233711E+00 (-1/4)Del**2(Rho)) -0.1808428E+00 Diamond 0.1744453E+01 Metallicity 0.5151439E+01 Ellipticity 0.2126718E-01 Gb(Abramov) 0.2758286E+00 Vb(Abramov) -0.3708144E+00 Hb(Abramov) -0.9498584E-01 Ex_ueg -0.7158021E-01 Ec_ueg -0.9977704E-02 Delta_ex -0.8053203E-01 Delta_ec 0.1762509E-01 Delta_et -0.2388382E+00 Pxc 0.7174017E+01 Qxc -0.4569171E+01 3,-1 116 3 -1 -3.178076 -0.125187 2.987557 Rho 0.2599027E+00 |GRAD(Rho)| 0.7414766E-14 GRAD(Rho)x -0.5799506E-14 GRAD(Rho)y -0.4597695E-14 GRAD(Rho)z -0.4535218E-15 Laplacian 0.9694031E+00 (-1/4)Del**2(Rho)) -0.2423508E+00 Diamond 0.3755717E+01 Metallicity 0.7524198E+01 Ellipticity 0.2284578E-02 Gb(Abramov) 0.4654831E+00 Vb(Abramov) -0.6886153E+00 Hb(Abramov) -0.2231323E+00 Ex_ueg -0.1224991E+00 Ec_ueg -0.1582577E-01 Delta_ex -0.1195115E+00 Delta_ec 0.2075162E-01 Delta_et -0.2872233E+00 Pxc 0.7740481E+01 Qxc -0.5759143E+01 3,-1 117 3 +1 -0.944675 1.309296 2.131159 Rho 0.2945210E-01 |GRAD(Rho)| 0.1993642E-14 GRAD(Rho)x 0.9297705E-15 GRAD(Rho)y 0.1303493E-14 GRAD(Rho)z 0.1187873E-14 Laplacian 0.1159995E+00 (-1/4)Del**2(Rho)) -0.2899989E-01 Diamond 0.1799604E-01 Metallicity 0.1668594E+01 Ellipticity -0.3528227E+01 Gb(Abramov) 0.2739810E-01 Vb(Abramov) -0.2579631E-01 Hb(Abramov) 0.1601789E-02 Ex_ueg -0.6717486E-02 Ec_ueg -0.1315381E-02 Delta_ex -0.7450237E-02 Delta_ec 0.1809788E-02 Delta_et -0.1663613E-01 Pxc 0.5106876E+01 Qxc -0.4116636E+01 3,+1 118 3 -1 -0.691644 1.494527 -2.995949 Rho 0.2351981E+00 |GRAD(Rho)| 0.2575399E-15 GRAD(Rho)x -0.2352177E-15 GRAD(Rho)y -0.7090682E-16 GRAD(Rho)z 0.7727651E-16 Laplacian 0.8839317E+00 (-1/4)Del**2(Rho)) -0.2209829E+00 Diamond 0.3033567E+01 Metallicity 0.6986360E+01 Ellipticity 0.2053332E-01 Gb(Abramov) 0.4046330E+00 Vb(Abramov) -0.5882831E+00 Hb(Abramov) -0.1836501E+00 Ex_ueg -0.1072252E+00 Ec_ueg -0.1410781E-01 Delta_ex -0.1061395E+00 Delta_ec 0.1947252E-01 Delta_et -0.2687919E+00 Pxc 0.7600417E+01 Qxc -0.5450732E+01 3,-1 119 3 -1 2.797246 -2.015228 0.696768 Rho 0.5594877E-01 |GRAD(Rho)| 0.1099495E-15 GRAD(Rho)x 0.6003939E-16 GRAD(Rho)y -0.7180807E-16 GRAD(Rho)z 0.5768676E-16 Laplacian 0.2221618E+00 (-1/4)Del**2(Rho)) -0.5554045E-01 Diamond 0.1340919E+00 Metallicity 0.2538602E+01 Ellipticity 0.1726229E-01 Gb(Abramov) 0.6052615E-01 Vb(Abramov) -0.6551186E-01 Hb(Abramov) -0.4985702E-02 Ex_ueg -0.1580420E-01 Ec_ueg -0.2746246E-02 Delta_ex -0.1892058E-01 Delta_ec 0.6804430E-02 Delta_et -0.7394246E-01 Pxc 0.5754837E+01 Qxc -0.2780626E+01 3,-1 120 3 -1 -0.782996 2.399689 -1.860748 Rho 0.1118156E+00 |GRAD(Rho)| 0.2913285E-14 GRAD(Rho)x 0.1943229E-14 GRAD(Rho)y -0.1196004E-14 GRAD(Rho)z -0.1811261E-14 Laplacian 0.4780105E+00 (-1/4)Del**2(Rho)) -0.1195026E+00 Diamond 0.6900031E+00 Metallicity 0.3741217E+01 Ellipticity 0.2956584E-01 Gb(Abramov) 0.1541826E+00 Vb(Abramov) -0.1888626E+00 Hb(Abramov) -0.3468000E-01 Ex_ueg -0.3978519E-01 Ec_ueg -0.6046194E-02 Delta_ex -0.4796503E-01 Delta_ec 0.1325838E-01 Delta_et -0.1686356E+00 Pxc 0.6580204E+01 Qxc -0.3617713E+01 3,-1 121 3 -1 2.864092 -3.228790 -0.139014 Rho 0.2357221E+00 |GRAD(Rho)| 0.4802306E-15 GRAD(Rho)x 0.4667490E-16 GRAD(Rho)y 0.4597017E-15 GRAD(Rho)z 0.1308327E-15 Laplacian 0.8520481E+00 (-1/4)Del**2(Rho)) -0.2130120E+00 Diamond 0.2964219E+01 Metallicity 0.7274719E+01 Ellipticity 0.2514821E-01 Gb(Abramov) 0.4002751E+00 Vb(Abramov) -0.5875382E+00 Hb(Abramov) -0.1872631E+00 Ex_ueg -0.1075438E+00 Ec_ueg -0.1414390E-01 Delta_ex -0.1025462E+00 Delta_ec 0.1907157E-01 Delta_et -0.2646441E+00 Pxc 0.7603550E+01 Qxc -0.5376912E+01 3,-1 122 3 -1 3.519611 0.116514 2.991223 Rho 0.2494826E+00 |GRAD(Rho)| 0.5362223E-15 GRAD(Rho)x -0.3107323E-15 GRAD(Rho)y -0.5385774E-16 GRAD(Rho)z -0.4336809E-15 Laplacian 0.9004129E+00 (-1/4)Del**2(Rho)) -0.2251032E+00 Diamond 0.3327309E+01 Metallicity 0.7566677E+01 Ellipticity 0.1038600E-01 Gb(Abramov) 0.4339494E+00 Vb(Abramov) -0.6427956E+00 Hb(Abramov) -0.2088462E+00 Ex_ueg -0.1159949E+00 Ec_ueg -0.1509708E-01 Delta_ex -0.1098504E+00 Delta_ec 0.1957787E-01 Delta_et -0.2711018E+00 Pxc 0.7683265E+01 Qxc -0.5610948E+01 3,-1 123 3 -1 0.205816 -2.967704 3.547406 Rho 0.2535386E+00 |GRAD(Rho)| 0.3548435E-15 GRAD(Rho)x 0.1000448E-15 GRAD(Rho)y 0.3115997E-15 GRAD(Rho)z -0.1371516E-15 Laplacian 0.9201627E+00 (-1/4)Del**2(Rho)) -0.2300407E+00 Diamond 0.3459715E+01 Metallicity 0.7605981E+01 Ellipticity 0.3990544E-02 Gb(Abramov) 0.4449746E+00 Vb(Abramov) -0.6599086E+00 Hb(Abramov) -0.2149340E+00 Ex_ueg -0.1185160E+00 Ec_ueg -0.1538001E-01 Delta_ex -0.1127007E+00 Delta_ec 0.1984533E-01 Delta_et -0.2745853E+00 Pxc 0.7705848E+01 Qxc -0.5678952E+01 3,-1 124 3 -1 1.524294 -3.020987 -0.656530 Rho 0.2349990E+00 |GRAD(Rho)| 0.5077245E-14 GRAD(Rho)x 0.3404341E-14 GRAD(Rho)y 0.2047407E-14 GRAD(Rho)z 0.3161805E-14 Laplacian 0.8845603E+00 (-1/4)Del**2(Rho)) -0.2211401E+00 Diamond 0.3031021E+01 Metallicity 0.6971547E+01 Ellipticity 0.2055922E-01 Gb(Abramov) 0.4043748E+00 Vb(Abramov) -0.5876095E+00 Hb(Abramov) -0.1832347E+00 Ex_ueg -0.1071042E+00 Ec_ueg -0.1409409E-01 Delta_ex -0.1061827E+00 Delta_ec 0.1947550E-01 Delta_et -0.2687566E+00 Pxc 0.7599224E+01 Qxc -0.5452116E+01 3,-1 125 3 -1 3.518915 0.168729 -2.974520 Rho 0.2520920E+00 |GRAD(Rho)| 0.1767400E-12 GRAD(Rho)x -0.1252209E-12 GRAD(Rho)y 0.3892744E-13 GRAD(Rho)z 0.1184965E-12 Laplacian 0.9153544E+00 (-1/4)Del**2(Rho)) -0.2288386E+00 Diamond 0.3417799E+01 Metallicity 0.7573367E+01 Ellipticity 0.6428461E-02 Gb(Abramov) 0.4414055E+00 Vb(Abramov) -0.6539725E+00 Hb(Abramov) -0.2125669E+00 Ex_ueg -0.1176153E+00 Ec_ueg -0.1527900E-01 Delta_ex -0.1119422E+00 Delta_ec 0.1977435E-01 Delta_et -0.2735696E+00 Pxc 0.7697840E+01 Qxc -0.5660977E+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 70 53 102 100 123 121 85 118 120 57 86 89 99 56 88 113 114 112 101 59 124 119 55 74 93 108 65 68 67 109 75 110 47 111 77 79 51 76 78 116 71 122 115 105 103 69 107 96 125 95 106 60 49 80 54 104 82 83 43 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 2.509272 1.884236 1.809118 1.841909 1.722712 1.724252 2.365531 1.723893 1.996992 1.723855 2.047715 2.321476 2.490281 1.722383 1.827687 1.930514 1.926454 2.110573 2.362826 1.991050 1.724170 2.307386 2.057611 1.727382 2.488955 2.021386 1.900959 2.069293 1.802541 1.723150 2.525795 1.854265 1.868520 1.808452 2.351335 1.908795 1.948107 2.004421 1.969391 1.713024 2.502586 1.729432 1.853404 2.067286 1.802889 2.098383 2.509081 1.856486 1.724869 1.821826 1.846696 1.604917 2.973937 3.062913 3.061075 1.486103 1.602808 1.604829 0.979967 2.510541 1.884407 1.809461 1.842364 1.722716 1.724269 2.366828 1.723919 1.997371 1.723872 2.048774 2.322126 2.491178 1.722387 1.828124 1.930866 1.927084 2.111596 2.364077 1.991377 1.724189 2.308093 2.058669 1.727391 2.489945 2.021696 1.901397 2.070126 1.802946 1.723161 2.526859 1.854446 1.868982 1.808775 2.352728 1.909757 1.948350 2.005330 1.970194 1.713039 2.503490 1.729442 1.853776 2.067563 1.803260 2.099280 2.510204 1.856652 1.724873 1.822240 1.847138 1.604970 2.979731 3.103260 3.099750 1.486105 1.602863 1.604870 0.980214 29 27 23 23 21 20 27 21 24 20 25 28 29 20 23 25 24 25 27 23 20 27 27 22 29 26 23 25 22 22 29 22 23 23 27 26 26 24 25 21 29 20 22 25 22 27 29 23 20 25 22 21 33 33 33 21 23 23 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 W O Mo W Mo W 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 2.5434 -0.6619 2.2380 2.5156 2.2420 2.4738 2.5533 -0.7417 -0.7337 2.5525 2.4637 2.5393 -1.0661 -0.8284 -1.0663 -1.0786 -0.6957 -0.9702 -0.7495 -0.9601 -0.7250 -0.9313 -0.6338 -0.9896 -0.9680 -0.6608 -0.9609 -0.6343 -0.8994 -0.7381 -0.9293 -0.9551 -0.9157 -0.9385 -0.9615 2.1234 -0.6914 -0.9137 -0.9336 -0.8915 -0.7301 0.3087 2.0697 1.9842 2.0230 2.0884 2.0206 2.0979 2.0639 1.9734 1.9775 2.1027 2.0990 2.0667 1.8984 1.9207 1.8985 1.8946 1.8875 1.9325 1.9725 1.9361 1.9771 1.9416 1.9840 1.9294 1.9331 1.9845 1.9344 1.9839 1.9572 1.9770 1.9540 1.9487 1.9567 1.9497 1.9469 2.5561 1.9812 1.9570 1.9498 1.9575 1.9782 0.5905 6.0854 4.6430 6.0851 6.0853 6.0838 6.0897 6.0795 4.7303 4.7170 6.0985 6.0892 6.0879 5.1301 4.8641 5.1299 5.1465 4.7748 5.0099 4.7394 4.9929 4.7090 4.9568 4.6143 5.0311 5.0071 4.6415 4.9943 4.6149 4.9102 4.7223 4.9369 4.9708 4.9200 4.9551 4.9821 7.4987 4.6691 4.9184 4.9498 4.9021 4.7126 0.1008 3.2742 0.0348 3.6539 3.2820 3.6536 3.3102 3.2761 0.0380 0.0391 3.2175 3.3199 3.2786 0.0376 0.0436 0.0380 0.0375 0.0334 0.0278 0.0376 0.0311 0.0389 0.0328 0.0355 0.0290 0.0278 0.0348 0.0322 0.0355 0.0320 0.0388 0.0384 0.0356 0.0390 0.0338 0.0324 0.8219 0.0412 0.0383 0.0340 0.0318 0.0392 0.0000 14.0272 0.0000 0.0000 14.0287 0.0000 14.0285 14.0273 0.0000 0.0000 14.0289 14.0283 14.0274 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 W O Mo W Mo W 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 2.478701 -0.931909 3.134036 2.514512 3.135356 2.504477 2.478424 -0.767218 -0.753956 2.553562 2.491318 2.475128 -1.090346 -0.910708 -1.090423 -1.049732 -0.526956 -1.060898 -0.776598 -0.942482 -0.746078 -0.916584 -0.917646 -0.945891 -1.056801 -0.930744 -0.937467 -0.917985 -0.959146 -0.758573 -0.888128 -0.906271 -0.876984 -1.005135 -0.922399 1.968845 -0.702907 -0.877716 -0.999299 -0.950452 -0.749151 0.132227 1.959283 -0.692945 2.344429 1.951988 2.344979 1.948955 1.965025 -0.642789 -0.618104 1.970827 1.941971 1.964446 -0.856151 -0.813817 -0.861167 -0.792820 -0.698146 -0.809859 -0.650974 -0.710853 -0.621340 -0.697275 -0.683307 -0.687794 -0.808658 -0.691548 -0.697311 -0.684340 -0.811259 -0.619509 -0.721744 -0.716520 -0.716242 -0.807570 -0.732538 1.564465 -0.574063 -0.720759 -0.804489 -0.806009 -0.612626 0.406156 2.062042 -0.682464 2.434926 2.037088 2.434749 2.033684 2.070370 -0.615190 -0.611464 2.108461 2.023086 2.059434 -0.877861 -0.797707 -0.881927 -0.846656 -0.691167 -0.906541 -0.624510 -0.788174 -0.590473 -0.762316 -0.683974 -0.805053 -0.906913 -0.681266 -0.774805 -0.686477 -0.851566 -0.608408 -0.749996 -0.774308 -0.742717 -0.864638 -0.797807 1.555316 -0.571748 -0.743141 -0.858960 -0.844964 -0.601545 0.405579 -14.21960313 -7.93664046 -2.50285922 16.47579070 13.28594857 14.66725200 -9.26760162 -8.97960419 4.29592697 -4.30634438 -307.6246 312.7090 -60.6378 -292.2098 -5.8717 -353.6350 Mar28-2024 04:47:37 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 0 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Mar28-2024 04:47:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar28-2024 04:47:39 Nodes: 1 Procs: 1 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar28-2024 04:47:40 Nodes: 1 Procs: 1 Mar28-2024 04:47:41 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar28-2024 04:47:41 Nodes: 1 Procs: 1 Mar28-2024 04:47:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar28-2024 04:47:45 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.25685718 -12.72162382 -12.47779554 -12.90144184 -12.94722154 -12.96232750 -12.97090132 -12.98018011 -12.98495100 -12.98873666 -12.99085897 -12.99211403 -12.99267961 -12.99326609 -12.99376291 -12.99416789 -12.99468202 -12.99495778 -12.99523366 -12.99532535 -12.99542788 -12.99549962 -12.99562053 -12.99569377 -12.99574919 -12.99576681 -12.99583403 -12.99584776 GEOMETRY CONVERGED