ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 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 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Apr23-2024 05:13:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 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 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Apr23-2024 05:13:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:16 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) 1.33 0.03 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Apr23-2024 05:13:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Apr23-2024 05:13:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr23-2024 05:13:19 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1829.9151609999979 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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 Apr23-2024 05:13:17 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr23-2024 05:13:16 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr23-2024 05:13:15 1 1 Molybdenum TZP 3d t21.P ADF 2019 Apr23-2024 05:13:14 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr23-2024 05:13:13 1 1 Hydrogen TZP 1 1 -12.07842073 0.27084900 0.00100000 F 0.11159928 0.00066667 F 0.27084900 0.11159928 0.17729310 0.01000000 F 0.05721268 0.00666667 F Cartesian 1829.9151609999979 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-3.296646 -1.098658 0.972089 2.740018 -1.204912 -1.306437 4.085539 0.235777 3.491479 3.084964 1.310919 1.131167 0.241326 3.512322 4.085924 1.339261 1.147706 3.091378 -1.119404 0.902732 -3.187743 -1.190402 -1.321985 2.717484 -1.317557 2.740780 -1.165424 -0.253834 3.499923 -3.698371 1.131349 3.090671 1.319243 0.957847 -3.256239 -1.083674 3.369227 -1.498238 1.389315 4.013629 0.009419 -3.532446 3.553135 1.701819 -1.382038 -3.336046 1.571244 1.377560 1.730051 -1.348421 3.562235 1.539888 1.322865 -3.326072 -1.482673 1.399246 3.383391 -3.671958 -0.204677 3.572267 -1.370707 3.574628 1.738758 1.341469 -3.329549 1.572216 1.388655 3.339078 -1.500525 0.042196 -3.500138 4.040564 -0.010949 2.387449 2.830208 2.376210 2.803057 -0.005479 -2.357589 2.848365 0.418906 2.829165 0.378614 -2.361301 -0.070186 -0.071382 -0.027204 -1.582349 1.024576 -4.044140 -4.155198 -1.549681 1.121406 1.090958 -4.125386 -1.518607 1 3 -3 0.400366 -2.337964 2.831680 Rho 0.4361415E+07 3,-3 2 3 -3 -0.021756 2.282120 -2.521943 Rho 0.4361414E+07 3,-3 3 3 -3 2.329852 -2.552115 0.001739 Rho 0.4361414E+07 3,-3 4 3 -3 -2.547481 -0.005027 2.302311 Rho 0.4361414E+07 3,-3 5 3 -3 2.801037 -0.017127 2.383511 Rho 0.4361414E+07 3,-3 6 3 -3 3.554089 -3.721298 -0.216585 Rho 0.3195187E+03 3,-3 7 3 -3 3.499629 4.064196 0.227387 Rho 0.3196219E+03 3,-3 8 3 -3 -3.522226 4.037863 0.047737 Rho 0.3196193E+03 3,-3 9 3 -3 0.948882 -0.861464 0.939081 Rho 0.3187797E+03 3,-3 10 3 -3 -0.926254 -0.968462 -0.840957 Rho 0.3190847E+03 3,-3 11 3 -3 0.867534 0.914780 -0.865498 Rho 0.3187840E+03 3,-3 12 3 -3 -0.889560 0.891272 0.961004 Rho 0.3187887E+03 3,-3 13 3 -3 -3.296646 -1.098658 0.972089 Rho 0.3187509E+03 3,-3 14 3 -3 2.740018 -1.204912 -1.306437 Rho 0.3188676E+03 3,-3 15 3 -3 4.085539 0.235777 3.491479 Rho 0.3194708E+03 3,-3 16 3 -3 3.084964 1.310919 1.131167 Rho 0.3189630E+03 3,-3 17 3 -3 0.241326 3.512322 4.085924 Rho 0.3196253E+03 3,-3 18 3 -3 1.339261 1.147706 3.091378 Rho 0.3190007E+03 3,-3 19 3 -3 -1.119404 0.902732 -3.187743 Rho 0.3187558E+03 3,-3 20 3 -3 -1.190402 -1.321985 2.717484 Rho 0.3187977E+03 3,-3 21 3 -3 -1.317557 2.740780 -1.165424 Rho 0.3188752E+03 3,-3 22 3 -3 -0.253834 3.499923 -3.698371 Rho 0.3195167E+03 3,-3 23 3 -3 1.131349 3.090671 1.319243 Rho 0.3190655E+03 3,-3 24 3 -3 0.957847 -3.256239 -1.083674 Rho 0.3187551E+03 3,-3 25 3 -3 3.369227 -1.498238 1.389315 Rho 0.3190087E+03 3,-3 26 3 -3 4.013629 0.009419 -3.532446 Rho 0.3196144E+03 3,-3 27 3 -3 3.553135 1.701819 -1.382038 Rho 0.3192393E+03 3,-3 28 3 -3 -3.336046 1.571244 1.377560 Rho 0.3190826E+03 3,-3 29 3 -3 1.730051 -1.348421 3.562235 Rho 0.3190831E+03 3,-3 30 3 -3 1.539888 1.322865 -3.326072 Rho 0.3190859E+03 3,-3 31 3 -3 -1.482673 1.399246 3.383391 Rho 0.3191263E+03 3,-3 32 3 -3 -3.671958 -0.204677 3.572267 Rho 0.3195251E+03 3,-3 33 3 -3 -1.370707 3.574628 1.738758 Rho 0.3192350E+03 3,-3 34 3 -3 1.341469 -3.329549 1.572216 Rho 0.3190041E+03 3,-3 35 3 -3 1.388655 3.339078 -1.500525 Rho 0.3191054E+03 3,-3 36 3 -3 0.042196 -3.500138 4.040564 Rho 0.3194697E+03 3,-3 37 3 -3 -0.010949 2.387449 2.830208 Rho 0.1240647E+06 3,-3 38 3 -3 2.376210 2.803057 -0.005479 Rho 0.1240647E+06 3,-3 39 3 -3 -2.357589 2.848365 0.418906 Rho 0.1240649E+06 3,-3 40 3 -3 2.829165 0.378614 -2.361301 Rho 0.1240649E+06 3,-3 41 3 -3 -0.070186 -0.071382 -0.027204 Rho 0.2439645E+04 3,-3 42 3 -3 -1.582349 1.024576 -4.044140 Rho 0.4488993E+00 3,-3 43 3 -3 -4.155198 -1.549681 1.121406 Rho 0.4475841E+00 3,-3 44 3 -3 1.090958 -4.125386 -1.518607 Rho 0.4493393E+00 3,-3 45 3 -1 -2.859995 2.160195 0.926357 Rho 0.1596928E+00 |GRAD(Rho)| 0.3637782E-14 GRAD(Rho)x 0.2951754E-14 GRAD(Rho)y -0.2125944E-14 GRAD(Rho)z -0.3107594E-16 Laplacian 0.6156524E+00 (-1/4)Del**2(Rho)) -0.1539131E+00 Diamond 0.1347240E+01 Metallicity 0.5261221E+01 Ellipticity 0.4933012E-01 Gb(Abramov) 0.2375705E+00 Vb(Abramov) -0.3212280E+00 Hb(Abramov) -0.8365743E-01 Ex_ueg -0.6398805E-01 Ec_ueg -0.9066853E-02 Delta_ex -0.6716501E-01 Delta_ec 0.1541278E-01 Delta_et -0.2069884E+00 Pxc 0.7057360E+01 Qxc -0.4357748E+01 3,-1 46 3 +1 -1.872365 2.004793 2.000687 Rho 0.1167253E-01 |GRAD(Rho)| 0.2882354E-16 GRAD(Rho)x -0.1388342E-16 GRAD(Rho)y 0.1420110E-16 GRAD(Rho)z -0.2088960E-16 Laplacian 0.4972534E-01 (-1/4)Del**2(Rho)) -0.1243134E-01 Diamond 0.1407507E-02 Metallicity 0.8323583E+00 Ellipticity -0.1087919E+01 Gb(Abramov) 0.1001211E-01 Vb(Abramov) -0.7592887E-02 Hb(Abramov) 0.2419225E-02 Ex_ueg -0.1955562E-02 Ec_ueg -0.4444730E-03 Delta_ex -0.2273302E-02 Delta_ec 0.3719750E-03 Delta_et -0.2983550E-02 Pxc 0.4399733E+01 Qxc -0.6111437E+01 3,+1 47 3 +1 -1.004289 2.173894 1.480801 Rho 0.1881659E-01 |GRAD(Rho)| 0.6526045E-14 GRAD(Rho)x -0.5116803E-14 GRAD(Rho)y 0.1370231E-14 GRAD(Rho)z 0.3811832E-14 Laplacian 0.6635094E-01 (-1/4)Del**2(Rho)) -0.1658774E-01 Diamond 0.5145684E-02 Metallicity 0.1382508E+01 Ellipticity -0.2329949E+01 Gb(Abramov) 0.1488060E-01 Vb(Abramov) -0.1317347E-01 Hb(Abramov) 0.1707133E-02 Ex_ueg -0.3696349E-02 Ec_ueg -0.7827352E-03 Delta_ex -0.3712710E-02 Delta_ec 0.9202911E-03 Delta_et -0.7650634E-02 Pxc 0.4722349E+01 Qxc -0.4034278E+01 3,+1 48 3 +1 -2.035080 1.465064 1.008345 Rho 0.2724539E-01 |GRAD(Rho)| 0.6926461E-14 GRAD(Rho)x -0.3012313E-14 GRAD(Rho)y 0.6017699E-14 GRAD(Rho)z -0.1639854E-14 Laplacian 0.1080678E+00 (-1/4)Del**2(Rho)) -0.2701695E-01 Diamond 0.1457992E-01 Metallicity 0.1573036E+01 Ellipticity -0.2750243E+01 Gb(Abramov) 0.2509440E-01 Vb(Abramov) -0.2317186E-01 Hb(Abramov) 0.1922545E-02 Ex_ueg -0.6054929E-02 Ec_ueg -0.1202417E-02 Delta_ex -0.6748927E-02 Delta_ec 0.1603634E-02 Delta_et -0.1449310E-01 Pxc 0.5035631E+01 Qxc -0.4208521E+01 3,+1 49 3 -1 -1.602131 1.830568 0.675334 Rho 0.3546675E-01 |GRAD(Rho)| 0.3006757E-16 GRAD(Rho)x 0.1143092E-16 GRAD(Rho)y -0.2778512E-16 GRAD(Rho)z -0.1174782E-17 Laplacian 0.1414779E+00 (-1/4)Del**2(Rho)) -0.3536947E-01 Diamond 0.4497312E-01 Metallicity 0.1864777E+01 Ellipticity 0.8013333E-01 Gb(Abramov) 0.3457234E-01 Vb(Abramov) -0.3377522E-01 Hb(Abramov) 0.7971277E-03 Ex_ueg -0.8606242E-02 Ec_ueg -0.1628885E-02 Delta_ex -0.1069306E-01 Delta_ec 0.4226511E-02 Delta_et -0.4065424E-01 Pxc 0.5283517E+01 Qxc -0.2529997E+01 3,-1 50 3 +3 -1.816025 1.960065 1.948336 Rho 0.1166402E-01 |GRAD(Rho)| 0.7857966E-14 GRAD(Rho)x 0.4150609E-14 GRAD(Rho)y -0.4639396E-14 GRAD(Rho)z -0.4795423E-14 Laplacian 0.4940353E-01 (-1/4)Del**2(Rho)) -0.1235088E-01 Diamond 0.1203198E-02 Metallicity 0.8367630E+00 Ellipticity -0.8918748E+00 Gb(Abramov) 0.9956383E-02 Vb(Abramov) -0.7561882E-02 Hb(Abramov) 0.2394501E-02 Ex_ueg -0.1953663E-02 Ec_ueg -0.4440815E-03 Delta_ex -0.2199965E-02 Delta_ec 0.2657249E-03 Delta_et -0.2271564E-02 Pxc 0.4399334E+01 Qxc -0.8279109E+01 3,+3 51 3 +1 -0.630534 0.393403 -1.805013 Rho 0.6832822E-02 |GRAD(Rho)| 0.6774165E-15 GRAD(Rho)x 0.3093161E-15 GRAD(Rho)y -0.1748906E-15 GRAD(Rho)z 0.5767408E-15 Laplacian 0.2943264E-01 (-1/4)Del**2(Rho)) -0.7358160E-02 Diamond 0.7997384E-03 Metallicity 0.5760375E+00 Ellipticity -0.1654381E+01 Gb(Abramov) 0.5611869E-02 Vb(Abramov) -0.3865579E-02 Hb(Abramov) 0.1746291E-02 Ex_ueg -0.9576023E-03 Ec_ueg -0.2266197E-03 Delta_ex -0.1406334E-02 Delta_ec 0.6587848E-03 Delta_et -0.4031549E-02 Pxc 0.4225592E+01 Qxc -0.2134740E+01 3,+1 52 3 +1 -0.613095 1.556781 -0.485620 Rho 0.1024143E-01 |GRAD(Rho)| 0.8637407E-17 GRAD(Rho)x 0.4677251E-17 GRAD(Rho)y -0.6712963E-17 GRAD(Rho)z 0.2768437E-17 Laplacian 0.4449278E-01 (-1/4)Del**2(Rho)) -0.1112319E-01 Diamond 0.1567125E-02 Metallicity 0.7480393E+00 Ellipticity -0.1433293E+01 Gb(Abramov) 0.8802227E-02 Vb(Abramov) -0.6481260E-02 Hb(Abramov) 0.2320967E-02 Ex_ueg -0.1642602E-02 Ec_ueg -0.3790081E-03 Delta_ex -0.2145208E-02 Delta_ec 0.6617390E-03 Delta_et -0.4702245E-02 Pxc 0.4333949E+01 Qxc -0.3241774E+01 3,+1 53 3 +1 -0.522565 -0.598656 1.559893 Rho 0.1094785E-01 |GRAD(Rho)| 0.1800416E-16 GRAD(Rho)x 0.1199905E-16 GRAD(Rho)y 0.3505250E-17 GRAD(Rho)z -0.1295707E-16 Laplacian 0.4771385E-01 (-1/4)Del**2(Rho)) -0.1192846E-01 Diamond 0.1807693E-02 Metallicity 0.7795612E+00 Ellipticity -0.1433095E+01 Gb(Abramov) 0.9502136E-02 Vb(Abramov) -0.7075809E-02 Hb(Abramov) 0.2426326E-02 Ex_ueg -0.1795382E-02 Ec_ueg -0.4112186E-03 Delta_ex -0.2329211E-02 Delta_ec 0.6902998E-03 Delta_et -0.5003661E-02 Pxc 0.4366004E+01 Qxc -0.3374202E+01 3,+1 54 3 -1 -0.396869 0.317762 0.371982 Rho 0.1822274E+00 |GRAD(Rho)| 0.1876088E-15 GRAD(Rho)x -0.6910809E-16 GRAD(Rho)y 0.1643237E-15 GRAD(Rho)z 0.5847089E-16 Laplacian 0.5383919E+00 (-1/4)Del**2(Rho)) -0.1345980E+00 Diamond 0.1537158E+01 Metallicity 0.7496712E+01 Ellipticity 0.1255314E-01 Gb(Abramov) 0.2579057E+00 Vb(Abramov) -0.3812134E+00 Hb(Abramov) -0.1233077E+00 Ex_ueg -0.7630212E-01 Ec_ueg -0.1053755E-01 Delta_ex -0.6190908E-01 Delta_ec 0.1517517E-01 Delta_et -0.2134548E+00 Pxc 0.7240971E+01 Qxc -0.4079630E+01 3,-1 55 3 +1 0.558560 0.549669 1.770283 Rho 0.7466096E-02 |GRAD(Rho)| 0.1291200E-16 GRAD(Rho)x 0.9492404E-17 GRAD(Rho)y -0.8721276E-17 GRAD(Rho)z -0.7439618E-18 Laplacian 0.3061886E-01 (-1/4)Del**2(Rho)) -0.7654715E-02 Diamond 0.6996054E-03 Metallicity 0.6418696E+00 Ellipticity -0.1376336E+01 Gb(Abramov) 0.5922031E-02 Vb(Abramov) -0.4189348E-02 Hb(Abramov) 0.1732684E-02 Ex_ueg -0.1077730E-02 Ec_ueg -0.2545354E-03 Delta_ex -0.1362811E-02 Delta_ec 0.4538688E-03 Delta_et -0.2971484E-02 Pxc 0.4234106E+01 Qxc -0.3002654E+01 3,+1 56 3 +1 0.515422 1.745027 0.587525 Rho 0.7222341E-02 |GRAD(Rho)| 0.5708860E-17 GRAD(Rho)x -0.2652847E-18 GRAD(Rho)y 0.4584073E-17 GRAD(Rho)z -0.3392193E-17 Laplacian 0.2930593E-01 (-1/4)Del**2(Rho)) -0.7326483E-02 Diamond 0.6499436E-03 Metallicity 0.6345330E+00 Ellipticity -0.1390236E+01 Gb(Abramov) 0.5659138E-02 Vb(Abramov) -0.3991793E-02 Hb(Abramov) 0.1667345E-02 Ex_ueg -0.1031072E-02 Ec_ueg -0.2437681E-03 Delta_ex -0.1299334E-02 Delta_ec 0.4444292E-03 Delta_et -0.2876293E-02 Pxc 0.4229726E+01 Qxc -0.2923601E+01 3,+1 57 3 -1 -0.454140 1.611847 1.866569 Rho 0.3235755E-01 |GRAD(Rho)| 0.8245571E-16 GRAD(Rho)x -0.2770859E-16 GRAD(Rho)y 0.7762930E-16 GRAD(Rho)z 0.2206627E-17 Laplacian 0.1263863E+00 (-1/4)Del**2(Rho)) -0.3159658E-01 Diamond 0.3485468E-01 Metallicity 0.1791455E+01 Ellipticity 0.1576839E+00 Gb(Abramov) 0.3049836E-01 Vb(Abramov) -0.2940014E-01 Hb(Abramov) 0.1098219E-02 Ex_ueg -0.7615281E-02 Ec_ueg -0.1465841E-02 Delta_ex -0.9293631E-02 Delta_ec 0.3693831E-02 Delta_et -0.3464653E-01 Pxc 0.5195160E+01 Qxc -0.2515987E+01 3,-1 58 3 -1 0.726075 2.820672 -1.966979 Rho 0.1130302E+00 |GRAD(Rho)| 0.4929427E-15 GRAD(Rho)x 0.4316615E-15 GRAD(Rho)y 0.2210349E-15 GRAD(Rho)z 0.8834215E-16 Laplacian 0.4500059E+00 (-1/4)Del**2(Rho)) -0.1125015E+00 Diamond 0.6559648E+00 Metallicity 0.4046246E+01 Ellipticity 0.2165935E-01 Gb(Abramov) 0.1508691E+00 Vb(Abramov) -0.1892367E+00 Hb(Abramov) -0.3836762E-01 Ex_ueg -0.4036246E-01 Ec_ueg -0.6120919E-02 Delta_ex -0.4523919E-01 Delta_ec 0.1239616E-01 Delta_et -0.1579067E+00 Pxc 0.6594183E+01 Qxc -0.3649451E+01 3,-1 59 3 +1 -0.007605 2.761677 0.022330 Rho 0.3889421E-02 |GRAD(Rho)| 0.5426745E-17 GRAD(Rho)x 0.3435743E-17 GRAD(Rho)y 0.4928677E-18 GRAD(Rho)z 0.4171608E-17 Laplacian 0.1596354E-01 (-1/4)Del**2(Rho)) -0.3990885E-02 Diamond 0.2352298E-03 Metallicity 0.4152333E+00 Ellipticity -0.1569276E+01 Gb(Abramov) 0.2936782E-02 Vb(Abramov) -0.1882678E-02 Hb(Abramov) 0.1054104E-02 Ex_ueg -0.4517502E-03 Ec_ueg -0.9943765E-04 Delta_ex -0.7173479E-03 Delta_ec 0.4321526E-03 Delta_et -0.2205089E-02 Pxc 0.4543049E+01 Qxc -0.1659941E+01 3,+1 60 3 -1 -0.609654 1.561980 -2.899938 Rho 0.1660524E+00 |GRAD(Rho)| 0.3417617E-15 GRAD(Rho)x -0.8651933E-16 GRAD(Rho)y -0.2469813E-15 GRAD(Rho)z -0.2198084E-15 Laplacian 0.6591507E+00 (-1/4)Del**2(Rho)) -0.1647877E+00 Diamond 0.1541512E+01 Metallicity 0.5244495E+01 Ellipticity 0.1283160E+00 Gb(Abramov) 0.2538965E+00 Vb(Abramov) -0.3430053E+00 Hb(Abramov) -0.8910880E-01 Ex_ueg -0.6740807E-01 Ec_ueg -0.9478896E-02 Delta_ex -0.7287077E-01 Delta_ec 0.1680181E-01 Delta_et -0.2279802E+00 Pxc 0.7111384E+01 Qxc -0.4337079E+01 3,-1 61 3 +3 -0.010314 2.508663 0.062190 Rho 0.3845269E-02 |GRAD(Rho)| 0.7860590E-16 GRAD(Rho)x -0.9786461E-17 GRAD(Rho)y -0.7746493E-16 GRAD(Rho)z 0.9071789E-17 Laplacian 0.1581056E-01 (-1/4)Del**2(Rho)) -0.3952640E-02 Diamond 0.1570016E-03 Metallicity 0.4113490E+00 Ellipticity -0.4642710E+00 Gb(Abramov) 0.2906079E-02 Vb(Abramov) -0.1859518E-02 Hb(Abramov) 0.1046561E-02 Ex_ueg -0.4449256E-03 Ec_ueg -0.9756357E-04 Delta_ex -0.6134387E-03 Delta_ec 0.2575935E-03 Delta_et -0.1391739E-02 Pxc 0.4560366E+01 Qxc -0.2381422E+01 3,+3 62 3 +3 1.106710 1.140360 1.128481 Rho 0.4092072E-02 |GRAD(Rho)| 0.1125917E-14 GRAD(Rho)x -0.1390194E-15 GRAD(Rho)y 0.1479417E-16 GRAD(Rho)z -0.1117203E-14 Laplacian 0.1662276E-01 (-1/4)Del**2(Rho)) -0.4155691E-02 Diamond 0.9811722E-04 Metallicity 0.4339924E+00 Ellipticity -0.6540579E-01 Gb(Abramov) 0.3071050E-02 Vb(Abramov) -0.1986410E-02 Hb(Abramov) 0.1084641E-02 Ex_ueg -0.4834031E-03 Ec_ueg -0.1080527E-03 Delta_ex -0.5553844E-03 Delta_ec 0.9456160E-04 Delta_et -0.6598770E-03 Pxc 0.4473773E+01 Qxc -0.5873255E+01 3,+3 63 3 +3 2.525865 0.049257 -0.022753 Rho 0.3840602E-02 |GRAD(Rho)| 0.6069591E-17 GRAD(Rho)x -0.5923004E-17 GRAD(Rho)y 0.1313579E-17 GRAD(Rho)z 0.1802028E-18 Laplacian 0.1574995E-01 (-1/4)Del**2(Rho)) -0.3937489E-02 Diamond 0.1591502E-03 Metallicity 0.4120970E+00 Ellipticity -0.5112787E+00 Gb(Abramov) 0.2895430E-02 Vb(Abramov) -0.1853372E-02 Hb(Abramov) 0.1042058E-02 Ex_ueg -0.4442058E-03 Ec_ueg -0.9736555E-04 Delta_ex -0.6148878E-03 Delta_ec 0.2636909E-03 Delta_et -0.1418552E-02 Pxc 0.4562248E+01 Qxc -0.2331851E+01 3,+3 64 3 -1 0.412201 1.559336 -1.656339 Rho 0.5752845E-01 |GRAD(Rho)| 0.1201339E-12 GRAD(Rho)x -0.4008203E-13 GRAD(Rho)y 0.7248358E-13 GRAD(Rho)z -0.8701558E-13 Laplacian 0.2200711E+00 (-1/4)Del**2(Rho)) -0.5501778E-01 Diamond 0.1329267E+00 Metallicity 0.2684446E+01 Ellipticity 0.3105361E-01 Gb(Abramov) 0.6129389E-01 Vb(Abramov) -0.6757001E-01 Hb(Abramov) -0.6276114E-02 Ex_ueg -0.1640194E-01 Ec_ueg -0.2835060E-02 Delta_ex -0.1869519E-01 Delta_ec 0.6418238E-02 Delta_et -0.7011929E-01 Pxc 0.5785397E+01 Qxc -0.2912823E+01 3,-1 65 3 -1 0.708971 1.730175 2.948451 Rho 0.1628161E+00 |GRAD(Rho)| 0.1687377E-13 GRAD(Rho)x 0.1635898E-13 GRAD(Rho)y 0.2323310E-14 GRAD(Rho)z -0.3421989E-14 Laplacian 0.6888588E+00 (-1/4)Del**2(Rho)) -0.1722147E+00 Diamond 0.1519631E+01 Metallicity 0.4856373E+01 Ellipticity 0.3101161E-01 Gb(Abramov) 0.2541996E+00 Vb(Abramov) -0.3361845E+00 Hb(Abramov) -0.8198489E-01 Ex_ueg -0.6566213E-01 Ec_ueg -0.9268916E-02 Delta_ex -0.7530553E-01 Delta_ec 0.1678975E-01 Delta_et -0.2250744E+00 Pxc 0.7084122E+01 Qxc -0.4485209E+01 3,-1 66 3 +1 1.738461 0.587622 0.518832 Rho 0.7525164E-02 |GRAD(Rho)| 0.1011949E-16 GRAD(Rho)x -0.5137290E-18 GRAD(Rho)y 0.4911809E-17 GRAD(Rho)z -0.8832569E-17 Laplacian 0.3082658E-01 (-1/4)Del**2(Rho)) -0.7706644E-02 Diamond 0.7106551E-03 Metallicity 0.6459732E+00 Ellipticity -0.1378450E+01 Gb(Abramov) 0.5967477E-02 Vb(Abramov) -0.4228310E-02 Hb(Abramov) 0.1739167E-02 Ex_ueg -0.1089113E-02 Ec_ueg -0.2571487E-03 Delta_ex -0.1374046E-02 Delta_ec 0.4557156E-03 Delta_et -0.2990744E-02 Pxc 0.4235344E+01 Qxc -0.3015138E+01 3,+1 67 3 +1 1.441853 0.958859 -2.015584 Rho 0.2655855E-01 |GRAD(Rho)| 0.2887898E-15 GRAD(Rho)x 0.2006221E-16 GRAD(Rho)y -0.2624232E-15 GRAD(Rho)z -0.1188743E-15 Laplacian 0.1050205E+00 (-1/4)Del**2(Rho)) -0.2625514E-01 Diamond 0.1385433E-01 Metallicity 0.1551241E+01 Ellipticity -0.2817573E+01 Gb(Abramov) 0.2429143E-01 Vb(Abramov) -0.2232773E-01 Hb(Abramov) 0.1963703E-02 Ex_ueg -0.5852267E-02 Ec_ueg -0.1167500E-02 Delta_ex -0.6530677E-02 Delta_ec 0.1590003E-02 Delta_et -0.1427944E-01 Pxc 0.5012647E+01 Qxc -0.4107337E+01 3,+1 68 3 -1 1.809309 0.632402 -1.592253 Rho 0.3397819E-01 |GRAD(Rho)| 0.5450073E-16 GRAD(Rho)x 0.5267084E-16 GRAD(Rho)y -0.1034510E-16 GRAD(Rho)z 0.9438806E-17 Laplacian 0.1349309E+00 (-1/4)Del**2(Rho)) -0.3373272E-01 Diamond 0.4042993E-01 Metallicity 0.1820409E+01 Ellipticity 0.9224304E-01 Gb(Abramov) 0.3272304E-01 Vb(Abramov) -0.3171335E-01 Hb(Abramov) 0.1009683E-02 Ex_ueg -0.8128032E-02 Ec_ueg -0.1550574E-02 Delta_ex -0.1008930E-01 Delta_ec 0.4027665E-02 Delta_et -0.3828871E-01 Pxc 0.5241951E+01 Qxc -0.2505001E+01 3,-1 69 3 -1 1.594139 1.830585 -0.439232 Rho 0.3126855E-01 |GRAD(Rho)| 0.4577394E-16 GRAD(Rho)x 0.2587209E-16 GRAD(Rho)y -0.3557432E-16 GRAD(Rho)z 0.1266317E-16 Laplacian 0.1215747E+00 (-1/4)Del**2(Rho)) -0.3039366E-01 Diamond 0.3206578E-01 Metallicity 0.1759070E+01 Ellipticity 0.1580921E+00 Gb(Abramov) 0.2917321E-01 Vb(Abramov) -0.2795275E-01 Hb(Abramov) 0.1220459E-02 Ex_ueg -0.7275487E-02 Ec_ueg -0.1409224E-02 Delta_ex -0.8870412E-02 Delta_ec 0.3562969E-02 Delta_et -0.3310519E-01 Pxc 0.5162760E+01 Qxc -0.2489613E+01 3,-1 70 3 +1 2.151142 1.443549 -0.994695 Rho 0.1827544E-01 |GRAD(Rho)| 0.2712489E-16 GRAD(Rho)x -0.2134879E-16 GRAD(Rho)y -0.1010387E-16 GRAD(Rho)z 0.1333795E-16 Laplacian 0.6445476E-01 (-1/4)Del**2(Rho)) -0.1611369E-01 Diamond 0.4833613E-02 Metallicity 0.1355620E+01 Ellipticity -0.2319349E+01 Gb(Abramov) 0.1438313E-01 Vb(Abramov) -0.1265258E-01 Hb(Abramov) 0.1730556E-02 Ex_ueg -0.3555295E-02 Ec_ueg -0.7565005E-03 Delta_ex -0.3583616E-02 Delta_ec 0.9034176E-03 Delta_et -0.7453583E-02 Pxc 0.4699659E+01 Qxc -0.3966733E+01 3,+1 71 3 +1 2.012949 1.983874 -1.902798 Rho 0.1179494E-01 |GRAD(Rho)| 0.1379363E-16 GRAD(Rho)x 0.5690726E-17 GRAD(Rho)y -0.9386490E-17 GRAD(Rho)z 0.8353062E-17 Laplacian 0.5055768E-01 (-1/4)Del**2(Rho)) -0.1263942E-01 Diamond 0.1569556E-02 Metallicity 0.8330136E+00 Ellipticity -0.1175661E+01 Gb(Abramov) 0.1018108E-01 Vb(Abramov) -0.7722743E-02 Hb(Abramov) 0.2458338E-02 Ex_ueg -0.1982954E-02 Ec_ueg -0.4501109E-03 Delta_ex -0.2352934E-02 Delta_ec 0.4403229E-03 Delta_et -0.3455220E-02 Pxc 0.4405478E+01 Qxc -0.5343656E+01 3,+1 72 3 +1 1.816147 1.826434 1.813720 Rho 0.1164998E-01 |GRAD(Rho)| 0.1160339E-15 GRAD(Rho)x -0.5597249E-16 GRAD(Rho)y 0.9450504E-16 GRAD(Rho)z -0.3741329E-16 Laplacian 0.5794518E-01 (-1/4)Del**2(Rho)) -0.1448630E-01 Diamond 0.2256428E-02 Metallicity 0.7119858E+00 Ellipticity -0.1254117E+01 Gb(Abramov) 0.1137654E-01 Vb(Abramov) -0.8266778E-02 Hb(Abramov) 0.3109759E-02 Ex_ueg -0.1950528E-02 Ec_ueg -0.4434352E-03 Delta_ex -0.2834221E-02 Delta_ec 0.7665686E-03 Delta_et -0.5695193E-02 Pxc 0.4398676E+01 Qxc -0.3697284E+01 3,+1 73 3 +3 1.912282 1.865554 -1.770967 Rho 0.1169375E-01 |GRAD(Rho)| 0.6229779E-17 GRAD(Rho)x -0.9458581E-18 GRAD(Rho)y 0.5671740E-17 GRAD(Rho)z 0.2397263E-17 Laplacian 0.4939484E-01 (-1/4)Del**2(Rho)) -0.1234871E-01 Diamond 0.1088396E-02 Metallicity 0.8404678E+00 Ellipticity -0.7200219E+00 Gb(Abramov) 0.9962255E-02 Vb(Abramov) -0.7575801E-02 Hb(Abramov) 0.2386454E-02 Ex_ueg -0.1960304E-02 Ec_ueg -0.4454498E-03 Delta_ex -0.2165640E-02 Delta_ec 0.2022015E-03 Delta_et -0.1848497E-02 Pxc 0.4400728E+01 Qxc -0.1071031E+02 3,+3 74 3 +1 1.348105 2.106747 -0.880593 Rho 0.2623299E-01 |GRAD(Rho)| 0.1612516E-15 GRAD(Rho)x 0.8904297E-16 GRAD(Rho)y 0.1276243E-15 GRAD(Rho)z 0.4225484E-16 Laplacian 0.1029564E+00 (-1/4)Del**2(Rho)) -0.2573911E-01 Diamond 0.1308292E-01 Metallicity 0.1550146E+01 Ellipticity -0.2649555E+01 Gb(Abramov) 0.2380930E-01 Vb(Abramov) -0.2187950E-01 Hb(Abramov) 0.1929806E-02 Ex_ueg -0.5756813E-02 Ec_ueg -0.1150991E-02 Delta_ex -0.6353363E-02 Delta_ec 0.1509692E-02 Delta_et -0.1353034E-01 Pxc 0.5001612E+01 Qxc -0.4208384E+01 3,+1 75 3 +1 2.753154 0.020824 -0.025088 Rho 0.3872268E-02 |GRAD(Rho)| 0.6886985E-17 GRAD(Rho)x 0.9299785E-19 GRAD(Rho)y 0.4459246E-17 GRAD(Rho)z -0.5247574E-17 Laplacian 0.1584755E-01 (-1/4)Del**2(Rho)) -0.3961888E-02 Diamond 0.2274293E-03 Metallicity 0.4152025E+00 Ellipticity -0.1501528E+01 Gb(Abramov) 0.2915423E-02 Vb(Abramov) -0.1868958E-02 Hb(Abramov) 0.1046465E-02 Ex_ueg -0.4490957E-03 Ec_ueg -0.9870944E-04 Delta_ex -0.7053720E-03 Delta_ec 0.4180359E-03 Delta_et -0.2135524E-02 Pxc 0.4549673E+01 Qxc -0.1687348E+01 3,+1 76 3 -1 2.995105 -3.185996 -0.114845 Rho 0.2644077E+00 |GRAD(Rho)| 0.2480385E-15 GRAD(Rho)x -0.2258393E-15 GRAD(Rho)y 0.1025655E-15 GRAD(Rho)z -0.1626303E-18 Laplacian 0.9766600E+00 (-1/4)Del**2(Rho)) -0.2441650E+00 Diamond 0.3870850E+01 Metallicity 0.7685284E+01 Ellipticity 0.8498010E-03 Gb(Abramov) 0.4755229E+00 Vb(Abramov) -0.7068808E+00 Hb(Abramov) -0.2313579E+00 Ex_ueg -0.1253383E+00 Ec_ueg -0.1614265E-01 Delta_ex -0.1209907E+00 Delta_ec 0.2086111E-01 Delta_et -0.2890956E+00 Pxc 0.7764420E+01 Qxc -0.5799818E+01 3,-1 77 3 -1 -2.941004 0.835480 1.804703 Rho 0.1267736E+00 |GRAD(Rho)| 0.1391587E-15 GRAD(Rho)x 0.8174884E-16 GRAD(Rho)y -0.6189439E-16 GRAD(Rho)z -0.9408164E-16 Laplacian 0.4888926E+00 (-1/4)Del**2(Rho)) -0.1222231E+00 Diamond 0.8249597E+00 Metallicity 0.4509356E+01 Ellipticity 0.1796433E-01 Gb(Abramov) 0.1733400E+00 Vb(Abramov) -0.2244569E+00 Hb(Abramov) -0.5111689E-01 Ex_ueg -0.4703526E-01 Ec_ueg -0.6973722E-02 Delta_ex -0.5059249E-01 Delta_ec 0.1326663E-01 Delta_et -0.1727385E+00 Pxc 0.6744643E+01 Qxc -0.3813515E+01 3,-1 78 3 -1 -1.803224 2.782660 -0.414283 Rho 0.1438387E+00 |GRAD(Rho)| 0.2500444E-11 GRAD(Rho)x 0.1371415E-11 GRAD(Rho)y -0.1581018E-12 GRAD(Rho)z -0.2084813E-11 Laplacian 0.6138937E+00 (-1/4)Del**2(Rho)) -0.1534734E+00 Diamond 0.1171314E+01 Metallicity 0.4432474E+01 Ellipticity 0.1174284E-01 Gb(Abramov) 0.2156934E+00 Vb(Abramov) -0.2779135E+00 Hb(Abramov) -0.6222002E-01 Ex_ueg -0.5566122E-01 Ec_ueg -0.8050276E-02 Delta_ex -0.6512965E-01 Delta_ec 0.1551950E-01 Delta_et -0.2048885E+00 Pxc 0.6914200E+01 Qxc -0.4196632E+01 3,-1 79 3 -1 -1.827279 3.223023 1.123154 Rho 0.1921970E+00 |GRAD(Rho)| 0.2493062E-14 GRAD(Rho)x -0.1437571E-14 GRAD(Rho)y -0.8659523E-15 GRAD(Rho)z -0.1843604E-14 Laplacian 0.7119382E+00 (-1/4)Del**2(Rho)) -0.1779846E+00 Diamond 0.1954535E+01 Metallicity 0.6195578E+01 Ellipticity 0.5670430E-01 Gb(Abramov) 0.3024426E+00 Vb(Abramov) -0.4269006E+00 Hb(Abramov) -0.1244580E+00 Ex_ueg -0.8191822E-01 Ec_ueg -0.1119754E-01 Delta_ex -0.8142170E-01 Delta_ec 0.1708946E-01 Delta_et -0.2346202E+00 Pxc 0.7315732E+01 Qxc -0.4764440E+01 3,-1 80 3 +1 -0.895559 1.359068 2.148901 Rho 0.2706416E-01 |GRAD(Rho)| 0.1200671E-13 GRAD(Rho)x -0.8301048E-14 GRAD(Rho)y -0.4268495E-14 GRAD(Rho)z 0.7552069E-14 Laplacian 0.1070128E+00 (-1/4)Del**2(Rho)) -0.2675321E-01 Diamond 0.1437335E-01 Metallicity 0.1570972E+01 Ellipticity -0.2792260E+01 Gb(Abramov) 0.2484023E-01 Vb(Abramov) -0.2292725E-01 Hb(Abramov) 0.1912980E-02 Ex_ueg -0.6001289E-02 Ec_ueg -0.1193193E-02 Delta_ex -0.6677521E-02 Delta_ec 0.1599888E-02 Delta_et -0.1443487E-01 Pxc 0.5029605E+01 Qxc -0.4173743E+01 3,+1 81 3 -1 -0.794584 1.856432 3.101206 Rho 0.1674380E+00 |GRAD(Rho)| 0.4772972E-15 GRAD(Rho)x 0.3885510E-15 GRAD(Rho)y 0.1702604E-15 GRAD(Rho)z -0.2187513E-15 Laplacian 0.6350450E+00 (-1/4)Del**2(Rho)) -0.1587612E+00 Diamond 0.1466744E+01 Metallicity 0.5519486E+01 Ellipticity 0.5389746E-01 Gb(Abramov) 0.2518876E+00 Vb(Abramov) -0.3450139E+00 Hb(Abramov) -0.9312633E-01 Ex_ueg -0.6815908E-01 Ec_ueg -0.9568987E-02 Delta_ex -0.7006415E-01 Delta_ec 0.1564208E-01 Delta_et -0.2111318E+00 Pxc 0.7122915E+01 Qxc -0.4479210E+01 3,-1 82 3 -1 -0.985723 0.043696 -1.993200 Rho 0.7757317E-02 |GRAD(Rho)| 0.5615861E-17 GRAD(Rho)x 0.4434242E-17 GRAD(Rho)y 0.3421798E-17 GRAD(Rho)z -0.4082813E-18 Laplacian 0.3248194E-01 (-1/4)Del**2(Rho)) -0.8120484E-02 Diamond 0.1883142E-02 Metallicity 0.6448972E+00 Ellipticity 0.2903387E+00 Gb(Abramov) 0.6286469E-02 Vb(Abramov) -0.4452454E-02 Hb(Abramov) 0.1834015E-02 Ex_ueg -0.1134141E-02 Ec_ueg -0.2674353E-03 Delta_ex -0.2028904E-02 Delta_ec 0.1498078E-02 Delta_et -0.9099674E-02 Pxc 0.4240805E+01 Qxc -0.1354338E+01 3,-1 83 3 -1 -0.421029 -0.439308 -0.360731 Rho 0.2367986E+00 |GRAD(Rho)| 0.8371706E-15 GRAD(Rho)x -0.2936671E-15 GRAD(Rho)y -0.5907646E-15 GRAD(Rho)z -0.5153751E-15 Laplacian 0.1149026E+01 (-1/4)Del**2(Rho)) -0.2872566E+00 Diamond 0.4078716E+01 Metallicity 0.5435610E+01 Ellipticity 0.6184749E-03 Gb(Abramov) 0.4517402E+00 Vb(Abramov) -0.6162238E+00 Hb(Abramov) -0.1644836E+00 Ex_ueg -0.1081991E+00 Ec_ueg -0.1421809E-01 Delta_ex -0.1387741E+00 Delta_ec 0.2625883E-01 Delta_et -0.3669195E+00 Pxc 0.7609964E+01 Qxc -0.5284853E+01 3,-1 84 3 -1 0.082019 -2.094118 -0.931231 Rho 0.8199629E-02 |GRAD(Rho)| 0.5450109E-16 GRAD(Rho)x 0.5932619E-17 GRAD(Rho)y 0.4787430E-16 GRAD(Rho)z 0.2536186E-16 Laplacian 0.3455933E-01 (-1/4)Del**2(Rho)) -0.8639834E-02 Diamond 0.2176641E-02 Metallicity 0.6648211E+00 Ellipticity 0.2065409E+00 Gb(Abramov) 0.6717213E-02 Vb(Abramov) -0.4794592E-02 Hb(Abramov) 0.1922621E-02 Ex_ueg -0.1221173E-02 Ec_ueg -0.2871022E-03 Delta_ex -0.2188883E-02 Delta_ec 0.1609286E-02 Delta_et -0.9939872E-02 Pxc 0.4253445E+01 Qxc -0.1360157E+01 3,-1 85 3 +1 1.557500 -0.532310 -0.574972 Rho 0.9936479E-02 |GRAD(Rho)| 0.8386523E-14 GRAD(Rho)x -0.4125327E-14 GRAD(Rho)y -0.8427721E-15 GRAD(Rho)z 0.7252943E-14 Laplacian 0.4281906E-01 (-1/4)Del**2(Rho)) -0.1070476E-01 Diamond 0.1455014E-02 Metallicity 0.7390893E+00 Ellipticity -0.1434407E+01 Gb(Abramov) 0.8455139E-02 Vb(Abramov) -0.6205514E-02 Hb(Abramov) 0.2249625E-02 Ex_ueg -0.1577714E-02 Ec_ueg -0.3651678E-03 Delta_ex -0.2051595E-02 Delta_ec 0.6420200E-03 Delta_et -0.4522886E-02 Pxc 0.4320519E+01 Qxc -0.3195532E+01 3,+1 86 3 +1 0.484691 -1.863563 -0.536378 Rho 0.6810671E-02 |GRAD(Rho)| 0.1390351E-16 GRAD(Rho)x -0.1043968E-17 GRAD(Rho)y 0.1239209E-16 GRAD(Rho)z 0.6217222E-17 Laplacian 0.2875347E-01 (-1/4)Del**2(Rho)) -0.7188368E-02 Diamond 0.7199931E-03 Metallicity 0.5864613E+00 Ellipticity -0.1550686E+01 Gb(Abramov) 0.5494862E-02 Vb(Abramov) -0.3801356E-02 Hb(Abramov) 0.1693506E-02 Ex_ueg -0.9534654E-03 Ec_ueg -0.2256467E-03 Delta_ex -0.1337297E-02 Delta_ec 0.5800436E-03 Delta_et -0.3580831E-02 Pxc 0.4225480E+01 Qxc -0.2305512E+01 3,+1 87 3 -1 0.340035 -0.385042 0.364954 Rho 0.1795000E+00 |GRAD(Rho)| 0.1549570E-15 GRAD(Rho)x 0.1295555E-15 GRAD(Rho)y -0.4230251E-17 GRAD(Rho)z -0.8490676E-16 Laplacian 0.5155655E+00 (-1/4)Del**2(Rho)) -0.1288914E+00 Diamond 0.1449313E+01 Metallicity 0.7634315E+01 Ellipticity 0.4762063E-02 Gb(Abramov) 0.2499271E+00 Vb(Abramov) -0.3709629E+00 Hb(Abramov) -0.1210358E+00 Ex_ueg -0.7478325E-01 Ec_ueg -0.1035799E-01 Delta_ex -0.5909573E-01 Delta_ec 0.1463799E-01 Delta_et -0.2055778E+00 Pxc 0.7219864E+01 Qxc -0.4037149E+01 3,-1 88 3 -1 1.064906 -3.933458 -1.420835 Rho 0.3297727E+00 |GRAD(Rho)| 0.2273272E-14 GRAD(Rho)x 0.4606617E-15 GRAD(Rho)y -0.2159090E-14 GRAD(Rho)z -0.5421113E-15 Laplacian -0.1793656E+01 (-1/4)Del**2(Rho)) 0.4484139E+00 Diamond 0.6374282E+01 Metallicity -0.6047354E+01 Ellipticity 0.4663985E-02 Gb(Abramov) 0.1530103E+00 Vb(Abramov) -0.7544345E+00 Hb(Abramov) -0.6014242E+00 Ex_ueg -0.1682692E+00 Ec_ueg -0.2086635E-01 Delta_ex 0.1811721E+00 Delta_ec 0.6180508E-01 Delta_et -0.1488222E+01 Pxc 0.8064144E+01 Qxc 0.2931347E+01 3,-1 89 3 -1 1.613457 -2.950337 -0.578380 Rho 0.1656501E+00 |GRAD(Rho)| 0.8502750E-16 GRAD(Rho)x 0.4271757E-16 GRAD(Rho)y -0.7002591E-16 GRAD(Rho)z -0.2238877E-16 Laplacian 0.6564599E+00 (-1/4)Del**2(Rho)) -0.1641150E+00 Diamond 0.1530274E+01 Metallicity 0.5244747E+01 Ellipticity 0.1283916E+00 Gb(Abramov) 0.2528669E+00 Vb(Abramov) -0.3416188E+00 Hb(Abramov) -0.8875193E-01 Ex_ueg -0.6719042E-01 Ec_ueg -0.9452761E-02 Delta_ex -0.7252554E-01 Delta_ec 0.1673600E-01 Delta_et -0.2269969E+00 Pxc 0.7108021E+01 Qxc -0.4333504E+01 3,-1 90 3 -1 1.798991 -2.938358 0.837562 Rho 0.1198895E+00 |GRAD(Rho)| 0.1523392E-13 GRAD(Rho)x -0.7704544E-15 GRAD(Rho)y 0.1515517E-13 GRAD(Rho)z -0.1341388E-14 Laplacian 0.4632070E+00 (-1/4)Del**2(Rho)) -0.1158018E+00 Diamond 0.7288468E+00 Metallicity 0.4336508E+01 Ellipticity 0.1265172E-01 Gb(Abramov) 0.1608970E+00 Vb(Abramov) -0.2059923E+00 Hb(Abramov) -0.4509529E-01 Ex_ueg -0.4366097E-01 Ec_ueg -0.6544906E-02 Delta_ex -0.4727461E-01 Delta_ec 0.1268520E-01 Delta_et -0.1634803E+00 Pxc 0.6670986E+01 Qxc -0.3726754E+01 3,-1 91 3 -1 2.134890 0.879407 -2.856503 Rho 0.1621612E+00 |GRAD(Rho)| 0.2687322E-15 GRAD(Rho)x 0.1814683E-15 GRAD(Rho)y 0.1852766E-15 GRAD(Rho)z -0.7041893E-16 Laplacian 0.6247935E+00 (-1/4)Del**2(Rho)) -0.1561984E+00 Diamond 0.1391579E+01 Metallicity 0.5318491E+01 Ellipticity 0.5006795E-01 Gb(Abramov) 0.2425889E+00 Vb(Abramov) -0.3289793E+00 Hb(Abramov) -0.8639049E-01 Ex_ueg -0.6531022E-01 Ec_ueg -0.9226500E-02 Delta_ex -0.6841230E-01 Delta_ec 0.1556356E-01 Delta_et -0.2093769E+00 Pxc 0.7078548E+01 Qxc -0.4395673E+01 3,-1 92 3 -1 1.837154 -0.436823 1.632609 Rho 0.3850111E-01 |GRAD(Rho)| 0.1013780E-14 GRAD(Rho)x 0.8168591E-15 GRAD(Rho)y -0.5893800E-15 GRAD(Rho)z -0.1145498E-15 Laplacian 0.1441947E+00 (-1/4)Del**2(Rho)) -0.3604867E-01 Diamond 0.4887184E-01 Metallicity 0.2097905E+01 Ellipticity 0.8724236E-01 Gb(Abramov) 0.3663690E-01 Vb(Abramov) -0.3722513E-01 Hb(Abramov) -0.5882268E-03 Ex_ueg -0.9601727E-02 Ec_ueg -0.1789888E-02 Delta_ex -0.1097568E-01 Delta_ec 0.4046303E-02 Delta_et -0.3977722E-01 Pxc 0.5364429E+01 Qxc -0.2712520E+01 3,-1 93 3 -1 2.773789 -0.453966 -1.799387 Rho 0.1412559E+00 |GRAD(Rho)| 0.1024237E-13 GRAD(Rho)x 0.1040488E-14 GRAD(Rho)y 0.8348831E-14 GRAD(Rho)z -0.5841288E-14 Laplacian 0.6058673E+00 (-1/4)Del**2(Rho)) -0.1514668E+00 Diamond 0.1132282E+01 Metallicity 0.4357594E+01 Ellipticity 0.1217022E-01 Gb(Abramov) 0.2109830E+00 Vb(Abramov) -0.2704992E+00 Hb(Abramov) -0.5951621E-01 Ex_ueg -0.5433262E-01 Ec_ueg -0.7886138E-02 Delta_ex -0.6400620E-01 Delta_ec 0.1540769E-01 Delta_et -0.2029292E+00 Pxc 0.6889635E+01 Qxc -0.4154171E+01 3,-1 94 3 -1 3.085003 -0.811000 1.845354 Rho 0.1711793E+00 |GRAD(Rho)| 0.9367307E-14 GRAD(Rho)x -0.2297519E-14 GRAD(Rho)y 0.7520894E-14 GRAD(Rho)z 0.5089597E-14 Laplacian 0.6622383E+00 (-1/4)Del**2(Rho)) -0.1655596E+00 Diamond 0.1581886E+01 Metallicity 0.5491417E+01 Ellipticity 0.4222716E-01 Gb(Abramov) 0.2618991E+00 Vb(Abramov) -0.3582387E+00 Hb(Abramov) -0.9633957E-01 Ex_ueg -0.7019725E-01 Ec_ueg -0.9812810E-02 Delta_ex -0.7356238E-01 Delta_ec 0.1638610E-01 Delta_et -0.2222109E+00 Pxc 0.7153634E+01 Qxc -0.4489315E+01 3,-1 95 3 -1 3.202925 1.084839 -1.835095 Rho 0.1934032E+00 |GRAD(Rho)| 0.2973615E-15 GRAD(Rho)x 0.3976311E-16 GRAD(Rho)y 0.2398255E-15 GRAD(Rho)z 0.1712497E-15 Laplacian 0.7173823E+00 (-1/4)Del**2(Rho)) -0.1793456E+00 Diamond 0.1982608E+01 Metallicity 0.6213006E+01 Ellipticity 0.5672879E-01 Gb(Abramov) 0.3052762E+00 Vb(Abramov) -0.4312069E+00 Hb(Abramov) -0.1259307E+00 Ex_ueg -0.8260439E-01 Ec_ueg -0.1127777E-01 Delta_ex -0.8216224E-01 Delta_ec 0.1716931E-01 Delta_et -0.2357832E+00 Pxc 0.7324531E+01 Qxc -0.4785414E+01 3,-1 96 3 -1 -3.966207 -1.448838 1.091743 Rho 0.3291867E+00 |GRAD(Rho)| 0.4673111E-15 GRAD(Rho)x -0.3001317E-15 GRAD(Rho)y -0.2614621E-15 GRAD(Rho)z -0.2448228E-15 Laplacian -0.1805432E+01 (-1/4)Del**2(Rho)) 0.4513579E+00 Diamond 0.6398505E+01 Metallicity -0.5990125E+01 Ellipticity 0.4693397E-02 Gb(Abramov) 0.1497098E+00 Vb(Abramov) -0.7507775E+00 Hb(Abramov) -0.6010677E+00 Ex_ueg -0.1678706E+00 Ec_ueg -0.2082294E-01 Delta_ex 0.1822487E+00 Delta_ec 0.6218577E-01 Delta_et -0.1496390E+01 Pxc 0.8061813E+01 Qxc 0.2930714E+01 3,-1 97 3 +1 -1.874498 -0.625566 0.504158 Rho 0.6907189E-02 |GRAD(Rho)| 0.8788556E-12 GRAD(Rho)x 0.3851498E-15 GRAD(Rho)y 0.3949865E-12 GRAD(Rho)z 0.7850940E-12 Laplacian 0.2898874E-01 (-1/4)Del**2(Rho)) -0.7247186E-02 Diamond 0.7488034E-03 Metallicity 0.5955057E+00 Ellipticity -0.1587233E+01 Gb(Abramov) 0.5550748E-02 Vb(Abramov) -0.3854309E-02 Hb(Abramov) 0.1696439E-02 Ex_ueg -0.9715239E-03 Ec_ueg -0.2298881E-03 Delta_ex -0.1358015E-02 Delta_ec 0.5944514E-03 Delta_et -0.3678502E-02 Pxc 0.4226072E+01 Qxc -0.2284484E+01 3,+1 98 3 -1 -2.089599 -0.995141 0.139230 Rho 0.8000197E-02 |GRAD(Rho)| 0.2336488E-14 GRAD(Rho)x -0.1817481E-15 GRAD(Rho)y 0.2237382E-14 GRAD(Rho)z 0.6482798E-15 Laplacian 0.3363427E-01 (-1/4)Del**2(Rho)) -0.8408567E-02 Diamond 0.2033331E-02 Metallicity 0.6556403E+00 Ellipticity 0.2582021E+00 Gb(Abramov) 0.6524544E-02 Vb(Abramov) -0.4640521E-02 Hb(Abramov) 0.1884023E-02 Ex_ueg -0.1181733E-02 Ec_ueg -0.2782237E-03 Delta_ex -0.2112942E-02 Delta_ec 0.1551983E-02 Delta_et -0.9516967E-02 Pxc 0.4247420E+01 Qxc -0.1361446E+01 3,-1 99 3 -1 0.904799 -2.854377 2.147337 Rho 0.1761699E+00 |GRAD(Rho)| 0.5166289E-15 GRAD(Rho)x -0.2769323E-15 GRAD(Rho)y 0.3382169E-15 GRAD(Rho)z 0.2753602E-15 Laplacian 0.6826402E+00 (-1/4)Del**2(Rho)) -0.1706601E+00 Diamond 0.1688947E+01 Metallicity 0.5588656E+01 Ellipticity 0.5238838E-01 Gb(Abramov) 0.2727334E+00 Vb(Abramov) -0.3748068E+00 Hb(Abramov) -0.1020734E+00 Ex_ueg -0.7293913E-01 Ec_ueg -0.1013931E-01 Delta_ex -0.7638429E-01 Delta_ec 0.1678101E-01 Delta_et -0.2283616E+00 Pxc 0.7193695E+01 Qxc -0.4551830E+01 3,-1 100 3 -1 0.205936 -2.968518 3.486907 Rho 0.2591105E+00 |GRAD(Rho)| 0.4489468E-13 GRAD(Rho)x 0.9523849E-14 GRAD(Rho)y 0.3116051E-13 GRAD(Rho)z -0.3088447E-13 Laplacian 0.9415200E+00 (-1/4)Del**2(Rho)) -0.2353800E+00 Diamond 0.3626420E+01 Metallicity 0.7707706E+01 Ellipticity 0.5184273E-02 Gb(Abramov) 0.4592933E+00 Vb(Abramov) -0.6832067E+00 Hb(Abramov) -0.2239133E+00 Ex_ueg -0.1220014E+00 Ec_ueg -0.1577016E-01 Delta_ex -0.1159427E+00 Delta_ec 0.2010618E-01 Delta_et -0.2779514E+00 Pxc 0.7736222E+01 Qxc -0.5766520E+01 3,-1 101 3 -1 2.967595 2.208903 -0.727329 Rho 0.8577290E-01 |GRAD(Rho)| 0.2746734E-15 GRAD(Rho)x 0.1120303E-15 GRAD(Rho)y -0.7656161E-16 GRAD(Rho)z -0.2388159E-15 Laplacian 0.3408098E+00 (-1/4)Del**2(Rho)) -0.8520246E-01 Diamond 0.3523016E+00 Metallicity 0.3373012E+01 Ellipticity 0.2287344E-01 Gb(Abramov) 0.1046998E+00 Vb(Abramov) -0.1241971E+00 Hb(Abramov) -0.1949733E-01 Ex_ueg -0.2793735E-01 Ec_ueg -0.4471613E-02 Delta_ex -0.3206215E-01 Delta_ec 0.9829136E-02 Delta_et -0.1182745E+00 Pxc 0.6247711E+01 Qxc -0.3261950E+01 3,-1 102 3 -1 -0.723436 2.984903 2.240327 Rho 0.8799946E-01 |GRAD(Rho)| 0.2491167E-15 GRAD(Rho)x 0.2086242E-15 GRAD(Rho)y -0.1007817E-15 GRAD(Rho)z 0.9153207E-16 Laplacian 0.3491723E+00 (-1/4)Del**2(Rho)) -0.8729308E-01 Diamond 0.3723767E+00 Metallicity 0.3435896E+01 Ellipticity 0.2124210E-01 Gb(Abramov) 0.1081837E+00 Vb(Abramov) -0.1290743E+00 Hb(Abramov) -0.2089063E-01 Ex_ueg -0.2890847E-01 Ec_ueg -0.4604030E-02 Delta_ex -0.3304305E-01 Delta_ec 0.1001831E-01 Delta_et -0.1212191E+00 Pxc 0.6278948E+01 Qxc -0.3298268E+01 3,-1 103 3 -1 0.585470 2.744246 2.029444 Rho 0.1076757E+00 |GRAD(Rho)| 0.2753823E-15 GRAD(Rho)x -0.1944720E-15 GRAD(Rho)y -0.9452549E-16 GRAD(Rho)z 0.1705314E-15 Laplacian 0.4453631E+00 (-1/4)Del**2(Rho)) -0.1113408E+00 Diamond 0.6089094E+00 Metallicity 0.3770753E+01 Ellipticity 0.3421251E-01 Gb(Abramov) 0.1442003E+00 Vb(Abramov) -0.1770598E+00 Hb(Abramov) -0.3285951E-01 Ex_ueg -0.3783337E-01 Ec_ueg -0.5792316E-02 Delta_ex -0.4421137E-01 Delta_ec 0.1230844E-01 Delta_et -0.1552321E+00 Pxc 0.6531649E+01 Qxc -0.3591955E+01 3,-1 104 3 -1 2.736498 2.011612 0.587971 Rho 0.1115976E+00 |GRAD(Rho)| 0.1294969E-13 GRAD(Rho)x -0.4134805E-14 GRAD(Rho)y 0.1019563E-13 GRAD(Rho)z -0.6829871E-14 Laplacian 0.4652313E+00 (-1/4)Del**2(Rho)) -0.1163078E+00 Diamond 0.6639744E+00 Metallicity 0.3831503E+01 Ellipticity 0.3300268E-01 Gb(Abramov) 0.1518109E+00 Vb(Abramov) -0.1873139E+00 Hb(Abramov) -0.3550303E-01 Ex_ueg -0.3968183E-01 Ec_ueg -0.6032798E-02 Delta_ex -0.4657256E-01 Delta_ec 0.1275117E-01 Delta_et -0.1618970E+00 Pxc 0.6577683E+01 Qxc -0.3652416E+01 3,-1 105 3 -1 2.858855 -1.979968 0.738053 Rho 0.1151876E+00 |GRAD(Rho)| 0.2134067E-12 GRAD(Rho)x -0.1050907E-12 GRAD(Rho)y -0.1139891E-12 GRAD(Rho)z -0.1466452E-12 Laplacian 0.4614800E+00 (-1/4)Del**2(Rho)) -0.1153700E+00 Diamond 0.6863744E+00 Metallicity 0.4071956E+01 Ellipticity 0.2016284E-01 Gb(Abramov) 0.1552103E+00 Vb(Abramov) -0.1950505E+00 Hb(Abramov) -0.3984026E-01 Ex_ueg -0.4139291E-01 Ec_ueg -0.6253910E-02 Delta_ex -0.4657478E-01 Delta_ec 0.1261201E-01 Delta_et -0.1611470E+00 Pxc 0.6618725E+01 Qxc -0.3692892E+01 3,-1 106 3 -1 -1.681269 0.433431 1.593543 Rho 0.5947682E-01 |GRAD(Rho)| 0.1456468E-15 GRAD(Rho)x 0.9351837E-16 GRAD(Rho)y 0.7830777E-16 GRAD(Rho)z -0.7959399E-16 Laplacian 0.2251963E+00 (-1/4)Del**2(Rho)) -0.5629908E-01 Diamond 0.1416303E+00 Metallicity 0.2773095E+01 Ellipticity 0.3086490E-01 Gb(Abramov) 0.6355317E-01 Vb(Abramov) -0.7080726E-01 Hb(Abramov) -0.7254088E-02 Ex_ueg -0.1714676E-01 Ec_ueg -0.2945050E-02 Delta_ex -0.1927041E-01 Delta_ec 0.6523563E-02 Delta_et -0.7185262E-01 Pxc 0.5822230E+01 Qxc -0.2953971E+01 3,-1 107 3 -1 -1.970680 0.737608 2.852102 Rho 0.1049723E+00 |GRAD(Rho)| 0.5179777E-13 GRAD(Rho)x -0.3017225E-13 GRAD(Rho)y -0.3624289E-13 GRAD(Rho)z -0.2142655E-13 Laplacian 0.4151395E+00 (-1/4)Del**2(Rho)) -0.1037849E+00 Diamond 0.5525398E+00 Metallicity 0.3877426E+01 Ellipticity 0.1747840E-01 Gb(Abramov) 0.1362596E+00 Vb(Abramov) -0.1687343E+00 Hb(Abramov) -0.3247473E-01 Ex_ueg -0.3657221E-01 Ec_ueg -0.5627227E-02 Delta_ex -0.4099958E-01 Delta_ec 0.1159823E-01 Delta_et -0.1456408E+00 Pxc 0.6499153E+01 Qxc -0.3534987E+01 3,-1 108 3 -1 0.810785 1.767207 -2.923501 Rho 0.1232286E+00 |GRAD(Rho)| 0.4697630E-12 GRAD(Rho)x -0.1178910E-12 GRAD(Rho)y 0.1724053E-12 GRAD(Rho)z -0.4207795E-12 Laplacian 0.4756586E+00 (-1/4)Del**2(Rho)) -0.1189147E+00 Diamond 0.7752473E+00 Metallicity 0.4420829E+01 Ellipticity 0.1409316E-01 Gb(Abramov) 0.1668933E+00 Vb(Abramov) -0.2148720E+00 Hb(Abramov) -0.4797867E-01 Ex_ueg -0.4528980E-01 Ec_ueg -0.6752494E-02 Delta_ex -0.4888510E-01 Delta_ec 0.1298216E-01 Delta_et -0.1681864E+00 Pxc 0.6707122E+01 Qxc -0.3765560E+01 3,-1 109 3 -1 -0.145451 2.943561 -3.159353 Rho 0.2627417E+00 |GRAD(Rho)| 0.1951398E-13 GRAD(Rho)x 0.9692171E-14 GRAD(Rho)y 0.1660011E-13 GRAD(Rho)z 0.3360593E-14 Laplacian 0.9828696E+00 (-1/4)Del**2(Rho)) -0.2457174E+00 Diamond 0.3855310E+01 Metallicity 0.7556703E+01 Ellipticity 0.1055826E-02 Gb(Abramov) 0.4732805E+00 Vb(Abramov) -0.7008436E+00 Hb(Abramov) -0.2275631E+00 Ex_ueg -0.1242865E+00 Ec_ueg -0.1602534E-01 Delta_ex -0.1215068E+00 Delta_ec 0.2094587E-01 Delta_et -0.2898167E+00 Pxc 0.7755622E+01 Qxc -0.5800991E+01 3,-1 110 3 -1 0.659043 -1.572459 1.844472 Rho 0.4158782E-01 |GRAD(Rho)| 0.6300986E-16 GRAD(Rho)x -0.1944348E-16 GRAD(Rho)y -0.5668937E-16 GRAD(Rho)z 0.1945529E-16 Laplacian 0.1582495E+00 (-1/4)Del**2(Rho)) -0.3956238E-01 Diamond 0.6006129E-01 Metallicity 0.2173773E+01 Ellipticity 0.5440869E-01 Gb(Abramov) 0.4070819E-01 Vb(Abramov) -0.4185401E-01 Hb(Abramov) -0.1145815E-02 Ex_ueg -0.1064159E-01 Ec_ueg -0.1955448E-02 Delta_ex -0.1230787E-01 Delta_ec 0.4486589E-02 Delta_et -0.4502493E-01 Pxc 0.5442021E+01 Qxc -0.2743258E+01 3,-1 111 3 -1 1.715886 2.935206 0.702353 Rho 0.1680372E+00 |GRAD(Rho)| 0.1841540E-15 GRAD(Rho)x 0.1299145E-15 GRAD(Rho)y 0.7722230E-16 GRAD(Rho)z -0.1052218E-15 Laplacian 0.7038135E+00 (-1/4)Del**2(Rho)) -0.1759534E+00 Diamond 0.1609948E+01 Metallicity 0.5009928E+01 Ellipticity 0.3437503E-01 Gb(Abramov) 0.2642212E+00 Vb(Abramov) -0.3524891E+00 Hb(Abramov) -0.8826784E-01 Ex_ueg -0.6848453E-01 Ec_ueg -0.9607986E-02 Delta_ex -0.7752695E-01 Delta_ec 0.1697428E-01 Delta_et -0.2282706E+00 Pxc 0.7127876E+01 Qxc -0.4567320E+01 3,-1 112 3 -1 2.539466 -1.827249 -0.689952 Rho 0.1444510E+00 |GRAD(Rho)| 0.5074044E-13 GRAD(Rho)x -0.8524072E-14 GRAD(Rho)y -0.3738780E-13 GRAD(Rho)z 0.3322776E-13 Laplacian 0.6116622E+00 (-1/4)Del**2(Rho)) -0.1529155E+00 Diamond 0.1198896E+01 Metallicity 0.4480252E+01 Ellipticity 0.2668753E-01 Gb(Abramov) 0.2161271E+00 Vb(Abramov) -0.2793386E+00 Hb(Abramov) -0.6321152E-01 Ex_ueg -0.5597737E-01 Ec_ueg -0.8089250E-02 Delta_ex -0.6523151E-01 Delta_ec 0.1593067E-01 Delta_et -0.2115150E+00 Pxc 0.6919970E+01 Qxc -0.4094712E+01 3,-1 113 3 +1 2.146570 -1.049175 1.242584 Rho 0.2899718E-01 |GRAD(Rho)| 0.2570970E-13 GRAD(Rho)x 0.1965181E-13 GRAD(Rho)y 0.7727853E-14 GRAD(Rho)z 0.1466544E-13 Laplacian 0.1185256E+00 (-1/4)Del**2(Rho)) -0.2963140E-01 Diamond 0.2048271E-01 Metallicity 0.1591210E+01 Ellipticity -0.9208138E+01 Gb(Abramov) 0.2761256E-01 Vb(Abramov) -0.2559372E-01 Hb(Abramov) 0.2018839E-02 Ex_ueg -0.6579499E-02 Ec_ueg -0.1291998E-02 Delta_ex -0.7801729E-02 Delta_ec 0.2244717E-02 Delta_et -0.2050963E-01 Pxc 0.5092501E+01 Qxc -0.3475596E+01 3,+1 114 3 -1 2.978871 3.478877 0.118693 Rho 0.2480660E+00 |GRAD(Rho)| 0.1009760E-14 GRAD(Rho)x 0.6076411E-15 GRAD(Rho)y 0.7911423E-15 GRAD(Rho)z 0.1564639E-15 Laplacian 0.8668630E+00 (-1/4)Del**2(Rho)) -0.2167158E+00 Diamond 0.3218188E+01 Metallicity 0.7785288E+01 Ellipticity 0.3033757E-02 Gb(Abramov) 0.4256763E+00 Vb(Abramov) -0.6346368E+00 Hb(Abramov) -0.2089605E+00 Ex_ueg -0.1151175E+00 Ec_ueg -0.1499847E-01 Delta_ex -0.1057866E+00 Delta_ec 0.1921503E-01 Delta_et -0.2675891E+00 Pxc 0.7675281E+01 Qxc -0.5505408E+01 3,-1 115 3 -1 2.934825 0.698120 1.712285 Rho 0.1760040E+00 |GRAD(Rho)| 0.1598629E-11 GRAD(Rho)x 0.2056156E-12 GRAD(Rho)y 0.1146600E-11 GRAD(Rho)z -0.1094827E-11 Laplacian 0.7403520E+00 (-1/4)Del**2(Rho)) -0.1850880E+00 Diamond 0.1811939E+01 Metallicity 0.5144924E+01 Ellipticity 0.2813907E-01 Gb(Abramov) 0.2821026E+00 Vb(Abramov) -0.3791172E+00 Hb(Abramov) -0.9701461E-01 Ex_ueg -0.7284755E-01 Ec_ueg -0.1012844E-01 Delta_ex -0.8267976E-01 Delta_ec 0.1794947E-01 Delta_et -0.2435064E+00 Pxc 0.7192379E+01 Qxc -0.4606252E+01 3,-1 116 3 -1 -1.818399 -0.700340 2.514338 Rho 0.1391785E+00 |GRAD(Rho)| 0.5835595E-15 GRAD(Rho)x -0.4567473E-15 GRAD(Rho)y 0.3605108E-15 GRAD(Rho)z -0.4422190E-16 Laplacian 0.5944236E+00 (-1/4)Del**2(Rho)) -0.1486059E+00 Diamond 0.1118129E+01 Metallicity 0.4333155E+01 Ellipticity 0.2684920E-01 Gb(Abramov) 0.2063927E+00 Vb(Abramov) -0.2641794E+00 Hb(Abramov) -0.5778677E-01 Ex_ueg -0.5326984E-01 Ec_ueg -0.7754425E-02 Delta_ex -0.6286575E-01 Delta_ec 0.1569895E-01 Delta_et -0.2074167E+00 Pxc 0.6869606E+01 Qxc -0.4004456E+01 3,-1 117 3 -1 -0.444559 -1.790523 2.763126 Rho 0.1559234E+00 |GRAD(Rho)| 0.4001609E-15 GRAD(Rho)x 0.3755134E-15 GRAD(Rho)y -0.1211596E-15 GRAD(Rho)z -0.6662422E-16 Laplacian 0.6686776E+00 (-1/4)Del**2(Rho)) -0.1671694E+00 Diamond 0.1419516E+01 Metallicity 0.4654954E+01 Ellipticity 0.1180042E-01 Gb(Abramov) 0.2411406E+00 Vb(Abramov) -0.3151118E+00 Hb(Abramov) -0.7397117E-01 Ex_ueg -0.6198219E-01 Ec_ueg -0.8823771E-02 Delta_ex -0.7249760E-01 Delta_ec 0.1680115E-01 Delta_et -0.2248321E+00 Pxc 0.7024456E+01 Qxc -0.4315037E+01 3,-1 118 3 -1 0.123542 2.990983 3.502989 Rho 0.2482242E+00 |GRAD(Rho)| 0.1090437E-13 GRAD(Rho)x -0.4268246E-14 GRAD(Rho)y 0.9409465E-14 GRAD(Rho)z 0.3485602E-14 Laplacian 0.8691328E+00 (-1/4)Del**2(Rho)) -0.2172832E+00 Diamond 0.3226749E+01 Metallicity 0.7773211E+01 Ellipticity 0.4554172E-02 Gb(Abramov) 0.4263535E+00 Vb(Abramov) -0.6354238E+00 Hb(Abramov) -0.2090703E+00 Ex_ueg -0.1152154E+00 Ec_ueg -0.1500948E-01 Delta_ex -0.1060693E+00 Delta_ec 0.1924038E-01 Delta_et -0.2678506E+00 Pxc 0.7676175E+01 Qxc -0.5512850E+01 3,-1 119 3 -1 1.601987 -1.672304 0.461565 Rho 0.5148345E-01 |GRAD(Rho)| 0.6599316E-16 GRAD(Rho)x -0.5899119E-16 GRAD(Rho)y 0.1985022E-16 GRAD(Rho)z 0.2193413E-16 Laplacian 0.1927923E+00 (-1/4)Del**2(Rho)) -0.4819808E-01 Diamond 0.9953078E-01 Metallicity 0.2546651E+01 Ellipticity 0.3014628E-01 Gb(Abramov) 0.5258934E-01 Vb(Abramov) -0.5698059E-01 Hb(Abramov) -0.4391256E-02 Ex_ueg -0.1414518E-01 Ec_ueg -0.2497036E-02 Delta_ex -0.1589690E-01 Delta_ec 0.5583051E-02 Delta_et -0.5927261E-01 Pxc 0.5664789E+01 Qxc -0.2847351E+01 3,-1 120 3 +1 1.157736 -2.072209 1.242128 Rho 0.2857652E-01 |GRAD(Rho)| 0.6534333E-16 GRAD(Rho)x -0.1081337E-16 GRAD(Rho)y 0.6309203E-16 GRAD(Rho)z -0.1312319E-16 Laplacian 0.1157402E+00 (-1/4)Del**2(Rho)) -0.2893504E-01 Diamond 0.1931167E-01 Metallicity 0.1590296E+01 Ellipticity -0.7190755E+01 Gb(Abramov) 0.2695924E-01 Vb(Abramov) -0.2498344E-01 Hb(Abramov) 0.1975799E-02 Ex_ueg -0.6452542E-02 Ec_ueg -0.1270419E-02 Delta_ex -0.7562423E-02 Delta_ec 0.2144617E-02 Delta_et -0.1952958E-01 Pxc 0.5079067E+01 Qxc -0.3526235E+01 3,+1 121 3 -1 1.116369 -1.800475 3.213300 Rho 0.1994943E+00 |GRAD(Rho)| 0.3764032E-15 GRAD(Rho)x -0.3696587E-15 GRAD(Rho)y -0.5204170E-17 GRAD(Rho)z 0.7074419E-16 Laplacian 0.7472117E+00 (-1/4)Del**2(Rho)) -0.1868029E+00 Diamond 0.2157985E+01 Metallicity 0.6281358E+01 Ellipticity 0.5313298E-01 Gb(Abramov) 0.3200979E+00 Vb(Abramov) -0.4533930E+00 Hb(Abramov) -0.1332950E+00 Ex_ueg -0.8609124E-01 Ec_ueg -0.1168418E-01 Delta_ex -0.8635476E-01 Delta_ec 0.1791082E-01 Delta_et -0.2472517E+00 Pxc 0.7368189E+01 Qxc -0.4821373E+01 3,-1 122 3 +1 1.447188 -0.999503 2.193360 Rho 0.2198147E-01 |GRAD(Rho)| 0.2253883E-13 GRAD(Rho)x 0.2106807E-13 GRAD(Rho)y -0.1994360E-14 GRAD(Rho)z 0.7756154E-14 Laplacian 0.7740425E-01 (-1/4)Del**2(Rho)) -0.1935106E-01 Diamond 0.7100981E-02 Metallicity 0.1535594E+01 Ellipticity -0.2347990E+01 Gb(Abramov) 0.1785327E-01 Vb(Abramov) -0.1635548E-01 Hb(Abramov) 0.1497792E-02 Ex_ueg -0.4547724E-02 Ec_ueg -0.9379709E-03 Delta_ex -0.4474233E-02 Delta_ec 0.9958081E-03 Delta_et -0.8615815E-02 Pxc 0.4848470E+01 Qxc -0.4493067E+01 3,+1 123 3 -1 -2.970201 -0.590989 1.609902 Rho 0.1683185E+00 |GRAD(Rho)| 0.3923536E-13 GRAD(Rho)x -0.4717662E-14 GRAD(Rho)y 0.3889949E-13 GRAD(Rho)z -0.1996721E-14 Laplacian 0.6711415E+00 (-1/4)Del**2(Rho)) -0.1677854E+00 Diamond 0.1593952E+01 Metallicity 0.5268480E+01 Ellipticity 0.1270080E+00 Gb(Abramov) 0.2591859E+00 Vb(Abramov) -0.3505865E+00 Hb(Abramov) -0.9140054E-01 Ex_ueg -0.6863739E-01 Ec_ueg -0.9626295E-02 Delta_ex -0.7443445E-01 Delta_ec 0.1702811E-01 Delta_et -0.2313969E+00 Pxc 0.7130198E+01 Qxc -0.4371270E+01 3,-1 124 3 -1 -0.706374 2.517278 -1.792276 Rho 0.1410638E+00 |GRAD(Rho)| 0.2529842E-15 GRAD(Rho)x 0.2453007E-15 GRAD(Rho)y -0.5576865E-17 GRAD(Rho)z -0.6162334E-16 Laplacian 0.5990132E+00 (-1/4)Del**2(Rho)) -0.1497533E+00 Diamond 0.1142493E+01 Metallicity 0.4397471E+01 Ellipticity 0.2543830E-01 Gb(Abramov) 0.2095915E+00 Vb(Abramov) -0.2694297E+00 Hb(Abramov) -0.5983820E-01 Ex_ueg -0.5423413E-01 Ec_ueg -0.7873949E-02 Delta_ex -0.6352971E-01 Delta_ec 0.1571812E-01 Delta_et -0.2080001E+00 Pxc 0.6887793E+01 Qxc -0.4041814E+01 3,-1 125 3 -1 0.309202 0.327171 -0.361991 Rho 0.1847207E+00 |GRAD(Rho)| 0.6986383E-13 GRAD(Rho)x -0.2614487E-13 GRAD(Rho)y -0.5210163E-13 GRAD(Rho)z 0.3850742E-13 Laplacian 0.5589281E+00 (-1/4)Del**2(Rho)) -0.1397320E+00 Diamond 0.1622163E+01 Metallicity 0.7386691E+01 Ellipticity 0.1133117E-01 Gb(Abramov) 0.2651809E+00 Vb(Abramov) -0.3906298E+00 Hb(Abramov) -0.1254489E+00 Ex_ueg -0.7769730E-01 Ec_ueg -0.1070208E-01 Delta_ex -0.6448547E-01 Delta_ec 0.1570295E-01 Delta_et -0.2213163E+00 Pxc 0.7260016E+01 Qxc -0.4106584E+01 3,-1 126 3 -1 2.218887 -0.720631 2.981853 Rho 0.1007466E+00 |GRAD(Rho)| 0.1516592E-15 GRAD(Rho)x -0.6537061E-16 GRAD(Rho)y 0.1063873E-17 GRAD(Rho)z 0.1368433E-15 Laplacian 0.4050540E+00 (-1/4)Del**2(Rho)) -0.1012635E+00 Diamond 0.5123762E+00 Metallicity 0.3710945E+01 Ellipticity 0.2430165E-01 Gb(Abramov) 0.1301395E+00 Vb(Abramov) -0.1590156E+00 Hb(Abramov) -0.2887604E-01 Ex_ueg -0.3462255E-01 Ec_ueg -0.5370302E-02 Delta_ex -0.3961083E-01 Delta_ec 0.1139915E-01 Delta_et -0.1419614E+00 Pxc 0.6447040E+01 Qxc -0.3474892E+01 3,-1 127 3 -1 2.019898 0.596514 2.747024 Rho 0.1201685E+00 |GRAD(Rho)| 0.5971582E-14 GRAD(Rho)x -0.4697374E-14 GRAD(Rho)y 0.2345671E-15 GRAD(Rho)z -0.3679599E-14 Laplacian 0.5018363E+00 (-1/4)Del**2(Rho)) -0.1254591E+00 Diamond 0.7931220E+00 Metallicity 0.4018239E+01 Ellipticity 0.3810588E-01 Gb(Abramov) 0.1676601E+00 Vb(Abramov) -0.2098612E+00 Hb(Abramov) -0.4220107E-01 Ex_ueg -0.4379651E-01 Ec_ueg -0.6562222E-02 Delta_ex -0.5126252E-01 Delta_ec 0.1376636E-01 Delta_et -0.1775368E+00 Pxc 0.6674036E+01 Qxc -0.3723754E+01 3,-1 128 3 -1 3.463266 0.180157 -2.989151 Rho 0.2467301E+00 |GRAD(Rho)| 0.7247223E-15 GRAD(Rho)x 0.3518236E-15 GRAD(Rho)y -0.1512191E-15 GRAD(Rho)z -0.6152847E-15 Laplacian 0.8757611E+00 (-1/4)Del**2(Rho)) -0.2189403E+00 Diamond 0.3216888E+01 Metallicity 0.7637146E+01 Ellipticity 0.2647706E-02 Gb(Abramov) 0.4246400E+00 Vb(Abramov) -0.6303397E+00 Hb(Abramov) -0.2056997E+00 Ex_ueg -0.1142917E+00 Ec_ueg -0.1490559E-01 Delta_ex -0.1066535E+00 Delta_ec 0.1932208E-01 Delta_et -0.2684853E+00 Pxc 0.7667707E+01 Qxc -0.5519774E+01 3,-1 129 3 -1 -3.156422 -0.110694 2.992661 Rho 0.2636086E+00 |GRAD(Rho)| 0.3113133E-15 GRAD(Rho)x 0.2666053E-15 GRAD(Rho)y 0.8626184E-16 GRAD(Rho)z -0.1356337E-15 Laplacian 0.9841589E+00 (-1/4)Del**2(Rho)) -0.2460397E+00 Diamond 0.3878075E+01 Metallicity 0.7588346E+01 Ellipticity 0.2257657E-02 Gb(Abramov) 0.4751989E+00 Vb(Abramov) -0.7043580E+00 Hb(Abramov) -0.2291592E+00 Ex_ueg -0.1248335E+00 Ec_ueg -0.1608636E-01 Delta_ex -0.1217832E+00 Delta_ec 0.2097157E-01 Delta_et -0.2902748E+00 Pxc 0.7760208E+01 Qxc -0.5807063E+01 3,-1 130 3 -1 -2.981985 3.485089 0.219375 Rho 0.2470516E+00 |GRAD(Rho)| 0.5113875E-13 GRAD(Rho)x -0.2961536E-13 GRAD(Rho)y 0.1391362E-13 GRAD(Rho)z -0.3930030E-13 Laplacian 0.8787461E+00 (-1/4)Del**2(Rho)) -0.2196865E+00 Diamond 0.3230592E+01 Metallicity 0.7627742E+01 Ellipticity 0.2965665E-02 Gb(Abramov) 0.4257431E+00 Vb(Abramov) -0.6317996E+00 Hb(Abramov) -0.2060565E+00 Ex_ueg -0.1144903E+00 Ec_ueg -0.1492793E-01 Delta_ex -0.1070416E+00 Delta_ec 0.1935912E-01 Delta_et -0.2689136E+00 Pxc 0.7669534E+01 Qxc -0.5529261E+01 3,-1 131 3 -1 1.846178 3.064734 -0.800404 Rho 0.1617974E+00 |GRAD(Rho)| 0.6228081E-14 GRAD(Rho)x 0.5013283E-14 GRAD(Rho)y -0.3646599E-14 GRAD(Rho)z -0.5985880E-15 Laplacian 0.6159994E+00 (-1/4)Del**2(Rho)) -0.1539999E+00 Diamond 0.1366420E+01 Metallicity 0.5374261E+01 Ellipticity 0.4898061E-01 Gb(Abramov) 0.2406058E+00 Vb(Abramov) -0.3272118E+00 Hb(Abramov) -0.8660595E-01 Ex_ueg -0.6511491E-01 Ec_ueg -0.9202945E-02 Delta_ex -0.6739489E-01 Delta_ec 0.1532308E-01 Delta_et -0.2060061E+00 Pxc 0.7075442E+01 Qxc -0.4398259E+01 3,-1 132 3 -1 3.497801 0.119621 2.984722 Rho 0.2593297E+00 |GRAD(Rho)| 0.6713718E-14 GRAD(Rho)x -0.1087888E-14 GRAD(Rho)y -0.4485480E-14 GRAD(Rho)z -0.4875549E-14 Laplacian 0.9303065E+00 (-1/4)Del**2(Rho)) -0.2325766E+00 Diamond 0.3599259E+01 Metallicity 0.7811616E+01 Ellipticity 0.4514074E-02 Gb(Abramov) 0.4578510E+00 Vb(Abramov) -0.6831253E+00 Hb(Abramov) -0.2252743E+00 Ex_ueg -0.1221391E+00 Ec_ueg -0.1578554E-01 Delta_ex -0.1146468E+00 Delta_ec 0.1996760E-01 Delta_et -0.2765593E+00 Pxc 0.7737402E+01 Qxc -0.5741642E+01 3,-1 133 3 -1 -1.478577 1.001005 -3.855261 Rho 0.3296101E+00 |GRAD(Rho)| 0.1241609E-11 GRAD(Rho)x -0.9497093E-12 GRAD(Rho)y -0.1201815E-12 GRAD(Rho)z 0.7906965E-12 Laplacian -0.1796868E+01 (-1/4)Del**2(Rho)) 0.4492169E+00 Diamond 0.6381555E+01 Metallicity -0.6031584E+01 Ellipticity 0.4674920E-02 Gb(Abramov) 0.1521036E+00 Vb(Abramov) -0.7534241E+00 Hb(Abramov) -0.6013205E+00 Ex_ueg -0.1681586E+00 Ec_ueg -0.2085430E-01 Delta_ex 0.1814629E+00 Delta_ec 0.6191336E-01 Delta_et -0.1490537E+01 Pxc 0.8063498E+01 Qxc 0.2930916E+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 60 61 110 117 121 99 100 76 64 60 124 109 108 58 57 118 65 103 81 102 119 112 89 105 90 114 69 104 111 101 131 130 49 78 45 79 106 123 116 77 107 129 92 132 115 127 94 126 68 93 128 95 91 87 98 82 84 83 125 54 96 133 88 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 23 28 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 43 42 44 2.462287 1.890977 1.811344 1.858808 1.714740 1.706872 2.324707 1.884366 1.931221 1.709060 2.001381 2.037085 2.550378 1.704642 1.851551 2.020490 1.857022 2.109407 2.375708 1.922112 1.885818 2.028873 2.011890 1.704925 2.565409 2.005187 1.840460 2.119620 1.870226 1.705594 2.505832 1.898247 1.872815 1.800945 2.313256 1.877969 1.936081 1.990384 2.067494 1.707951 2.495949 1.715081 1.847345 1.998674 1.872153 2.075752 2.524459 1.904794 1.706119 1.798321 1.866716 1.611345 2.987113 3.007670 2.973663 1.483172 1.598303 1.604566 0.981239 0.981111 0.980970 2.463488 1.891147 1.811720 1.859308 1.714756 1.706895 2.326100 1.885613 1.931453 1.709091 2.002338 2.037859 2.551217 1.704654 1.852123 2.020913 1.857777 2.110574 2.377020 1.922372 1.887040 2.029654 2.012913 1.704933 2.566278 2.005693 1.841062 2.120802 1.870968 1.705617 2.507004 1.898474 1.873420 1.801360 2.314590 1.879304 1.936305 1.991336 2.068276 1.707993 2.496873 1.715090 1.847820 1.999002 1.872733 2.076762 2.525627 1.905017 1.706141 1.798724 1.867317 1.611406 2.994801 3.016146 2.980121 1.483176 1.598329 1.604593 0.981498 0.981367 0.981228 29 23 25 25 22 21 27 24 23 21 23 26 29 22 24 25 23 25 27 25 24 26 24 20 29 25 23 25 23 20 29 23 25 23 27 23 23 23 27 20 29 23 23 25 23 25 29 27 20 23 25 24 33 33 33 22 21 23 22 20 22 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 W O W Mo W Mo Mo O O W W Mo 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 H H 2.5936 -0.6636 2.5318 2.3771 2.5601 2.3826 2.4663 -0.6139 -0.6134 2.5458 2.5254 2.4648 -1.0840 -0.8126 -1.0697 -1.0755 -0.6523 -0.9512 -0.6919 -0.9166 -0.6116 -0.8947 -0.6610 -0.9855 -0.9500 -0.6643 -0.8829 -0.6637 -0.9430 -0.6167 -0.8433 -0.9026 -0.8986 -0.9031 -0.8879 2.0955 -0.6582 -0.8442 -0.9390 -0.8972 -0.6949 0.3141 0.3137 0.3162 2.0629 1.9864 2.1107 1.9410 2.1026 1.9361 1.8908 1.9945 1.9956 2.1110 2.0869 1.8921 1.8949 1.9219 1.8965 1.8967 1.8860 1.9357 1.9824 1.9430 1.9947 1.9468 1.8867 1.9312 1.9365 1.9861 1.9499 1.8866 1.9504 1.9953 1.9677 1.9571 1.9593 1.9573 1.9587 2.5601 1.9870 1.9675 1.9515 1.9573 1.9835 0.5893 0.5905 0.5870 6.0669 4.6346 6.1055 6.0660 6.0951 6.0673 6.0667 4.5809 4.5796 6.1024 6.0791 6.0666 5.1517 4.8463 5.1360 5.1412 4.7332 4.9891 4.6690 4.9425 4.5785 4.9174 4.7410 5.0255 4.9870 4.6360 4.9040 4.7438 4.9590 4.5832 4.8401 4.9119 4.8995 4.9124 4.8980 7.5210 4.6287 4.8411 4.9511 4.9087 4.6706 0.0966 0.0959 0.0968 3.2494 0.0425 3.2232 3.6158 3.2135 3.6140 3.5762 0.0384 0.0383 3.2120 3.2802 3.5765 0.0374 0.0443 0.0372 0.0376 0.0332 0.0264 0.0405 0.0311 0.0385 0.0305 0.0333 0.0288 0.0265 0.0422 0.0290 0.0333 0.0337 0.0382 0.0355 0.0336 0.0398 0.0335 0.0312 0.8234 0.0425 0.0356 0.0363 0.0312 0.0409 0.0000 0.0000 0.0000 14.0272 0.0000 14.0288 0.0000 14.0286 0.0000 0.0000 0.0000 0.0000 14.0288 14.0284 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 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 43 44 W O W Mo W Mo Mo O O W W Mo 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 H H 2.500217 -0.672138 2.555948 3.174940 2.555014 3.176431 3.147306 -0.873350 -0.877229 2.558343 2.519539 3.145653 -1.052953 -0.886049 -1.104508 -1.109334 -0.495515 -1.069925 -0.707504 -1.006715 -0.870968 -1.045144 -0.502032 -0.934193 -1.070288 -0.673262 -1.142985 -0.503240 -0.901143 -0.880958 -1.085149 -1.022564 -0.853278 -1.025654 -1.028037 1.971875 -0.667333 -1.085570 -0.885345 -1.029229 -0.708568 0.153922 0.158634 0.152339 1.975063 -0.532216 1.989290 2.390935 1.979571 2.389894 2.369472 -0.595963 -0.604977 1.982186 1.973192 2.367707 -0.809367 -0.781800 -0.902467 -0.902453 -0.660118 -0.809904 -0.564402 -0.778475 -0.592404 -0.796826 -0.667987 -0.674197 -0.809363 -0.521620 -0.889626 -0.671297 -0.712775 -0.609590 -0.849833 -0.804290 -0.691478 -0.806464 -0.808815 1.564123 -0.518377 -0.844698 -0.695092 -0.804477 -0.567720 0.432828 0.436437 0.428373 2.083499 -0.532163 2.140958 2.452995 2.133827 2.450267 2.412558 -0.559324 -0.569661 2.133997 2.053380 2.410803 -0.848597 -0.772834 -0.911001 -0.911966 -0.663380 -0.935160 -0.536509 -0.848716 -0.553983 -0.872292 -0.681436 -0.796871 -0.936636 -0.506049 -0.954938 -0.691902 -0.768854 -0.573979 -0.855853 -0.864331 -0.715311 -0.860870 -0.881978 1.578671 -0.508753 -0.848673 -0.750110 -0.877262 -0.561509 0.430245 0.433490 0.436209 -8.19482937 -6.11324248 -7.55906681 12.71481235 1.03740354 1.43403425 -2.82508211 1.75122630 4.64094894 -2.78862984 -304.5034 310.0415 -77.2425 -274.3508 -1.6847 -347.7399 Apr23-2024 05:13:12 Nodes: 1 Procs: 1 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 0 Apr23-2024 05:13:13 Nodes: 1 Procs: 1 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr23-2024 05:13:14 Nodes: 1 Procs: 1 Apr23-2024 05:13:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr23-2024 05:13:16 Nodes: 1 Procs: 1 Apr23-2024 05:13:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr23-2024 05:13:19 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -12.07842073 -12.53615415 -12.21088690 -12.69476365 -12.73773549 -12.74652036 -12.75532462 -12.76514412 -12.77010095 -12.77239606 -12.77493095 -12.77602558 -12.77664573 -12.77696630 -12.77737894 -12.77768546 -12.77805329 -12.77831843 -12.77863412 -12.77877947 -12.77890490 -12.77897877 -12.77901580 -12.77908037 -12.77911831 -12.77914662 -12.77917363 -12.77919185 -12.77919684 -12.77919996 -12.77920090 -12.77920709 GEOMETRY CONVERGED