ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 14:47:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.38 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 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 14:47:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.02 0.74 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 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 0 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 14:47:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 0 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 14:47:07 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 0 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 14:47:07 Nodes: 1 Procs: 1 Mar10-2024 14:47:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 14:47:08 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1410.382899999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Mar10-2024 14:47:05 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar10-2024 14:47:07 1 1 Oxygen TZP 1s t21.V ADF 2019 Mar10-2024 14:47:06 1 1 Vanadium TZP 2p t21.H ADF 2019 Mar10-2024 14:47:04 1 1 Hydrogen TZP 1 1 -12.63081745 0.22750209 0.00100000 F 0.05864742 0.00066667 F 0.22750209 0.05864742 0.19045756 0.01000000 F 0.03897395 0.00666667 F Cartesian 1410.382899999999 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3,-3 4 3 -3 2.150621 -2.646450 -0.030192 Rho 0.1240643E+06 3,-3 5 3 -3 2.539039 2.975179 -0.063480 Rho 0.1240645E+06 3,-3 6 3 -3 -2.491380 2.742909 0.378429 Rho 0.1240650E+06 3,-3 7 3 -3 -2.483466 0.031671 2.461781 Rho 0.1240647E+06 3,-3 8 3 -3 2.839259 -0.099431 2.353071 Rho 0.1240647E+06 3,-3 9 3 -3 2.785729 0.391093 -2.361021 Rho 0.1240651E+06 3,-3 10 3 -3 3.501918 -3.703808 -0.239778 Rho 0.3195163E+03 3,-3 11 3 -3 3.905053 3.822497 0.568257 Rho 0.3195045E+03 3,-3 12 3 -3 -3.643044 3.943169 -0.065892 Rho 0.3195223E+03 3,-3 13 3 -3 0.986101 -1.019463 0.970545 Rho 0.3190099E+03 3,-3 14 3 -3 -0.775498 -0.617461 -1.237051 Rho 0.3195140E+03 3,-3 15 3 -3 0.961892 1.388660 -0.964103 Rho 0.3190179E+03 3,-3 16 3 -3 -0.938918 0.991376 1.018520 Rho 0.3190405E+03 3,-3 17 3 -3 -2.932695 -0.985882 0.872571 Rho 0.3188973E+03 3,-3 18 3 -3 2.599308 -1.072203 -1.248498 Rho 0.3189331E+03 3,-3 19 3 -3 4.047321 0.309227 3.517560 Rho 0.3194909E+03 3,-3 20 3 -3 2.969940 1.163037 1.067397 Rho 0.3191160E+03 3,-3 21 3 -3 0.232971 3.536195 3.983661 Rho 0.3195534E+03 3,-3 22 3 -3 1.201686 1.071466 3.079867 Rho 0.3191385E+03 3,-3 23 3 -3 -1.460531 0.895738 -3.725870 Rho 0.3195187E+03 3,-3 24 3 -3 -1.125892 -1.311945 2.878197 Rho 0.3189394E+03 3,-3 25 3 -3 -1.654474 2.322889 -1.281199 Rho 0.3189208E+03 3,-3 26 3 -3 -0.068738 3.235450 -3.457643 Rho 0.3195496E+03 3,-3 27 3 -3 1.208705 3.138141 1.357070 Rho 0.3189844E+03 3,-3 28 3 -3 0.950824 -3.274530 -1.103634 Rho 0.3195386E+03 3,-3 29 3 -3 3.468201 -1.563922 1.508556 Rho 0.3192517E+03 3,-3 30 3 -3 3.982944 -0.051465 -3.511477 Rho 0.3195374E+03 3,-3 31 3 -3 3.501708 1.864445 -1.518210 Rho 0.3191134E+03 3,-3 32 3 -3 -3.460840 1.556987 1.400387 Rho 0.3191670E+03 3,-3 33 3 -3 1.747032 -1.439914 3.659326 Rho 0.3192460E+03 3,-3 34 3 -3 1.288046 0.741461 -3.389523 Rho 0.3191237E+03 3,-3 35 3 -3 -1.569822 1.430094 3.373476 Rho 0.3191588E+03 3,-3 36 3 -3 -3.768431 -0.349711 3.522118 Rho 0.3195949E+03 3,-3 37 3 -3 -1.410139 3.553969 1.583448 Rho 0.3192127E+03 3,-3 38 3 -3 1.274390 -3.447738 1.623792 Rho 0.3191127E+03 3,-3 39 3 -3 1.840021 4.097426 -1.186156 Rho 0.3195096E+03 3,-3 40 3 -3 0.019462 -3.570547 4.126658 Rho 0.3195460E+03 3,-3 41 3 -3 0.091662 0.106490 -0.065147 Rho 0.1070723E+05 3,-3 42 3 -3 -3.750123 -1.509450 1.024435 Rho 0.4576933E+00 3,-3 43 3 +1 2.216669 -1.464250 1.059792 Rho 0.2624488E-01 |GRAD(Rho)| 0.1604270E-13 GRAD(Rho)x -0.5004286E-15 GRAD(Rho)y -0.1163636E-13 GRAD(Rho)z -0.1103237E-13 Laplacian 0.9816131E-01 (-1/4)Del**2(Rho)) -0.2454033E-01 Diamond 0.1256386E-01 Metallicity 0.1627098E+01 Ellipticity -0.3006110E+01 Gb(Abramov) 0.2301514E-01 Vb(Abramov) -0.2148995E-01 Hb(Abramov) 0.1525188E-02 Ex_ueg -0.5760292E-02 Ec_ueg -0.1151594E-02 Delta_ex -0.6066605E-02 Delta_ec 0.1454365E-02 Delta_et -0.1303242E-01 Pxc 0.5002017E+01 Qxc -0.4171307E+01 3,+1 44 3 +1 -1.662697 -0.468456 0.186803 Rho 0.6871436E-02 |GRAD(Rho)| 0.6288179E-17 GRAD(Rho)x 0.2300541E-17 GRAD(Rho)y 0.4701033E-17 GRAD(Rho)z -0.3485541E-17 Laplacian 0.2763410E-01 (-1/4)Del**2(Rho)) -0.6908525E-02 Diamond 0.7688135E-03 Metallicity 0.6193180E+00 Ellipticity -0.1859342E+01 Gb(Abramov) 0.5318779E-02 Vb(Abramov) -0.3729033E-02 Hb(Abramov) 0.1589746E-02 Ex_ueg -0.9648247E-03 Ec_ueg -0.2283165E-03 Delta_ex -0.1329479E-02 Delta_ec 0.6317703E-03 Delta_et -0.3865287E-02 Pxc 0.4225822E+01 Qxc -0.2104371E+01 3,+1 45 3 -1 -1.806545 -0.747051 -0.084497 Rho 0.7318176E-02 |GRAD(Rho)| 0.5511040E-17 GRAD(Rho)x 0.2405574E-18 GRAD(Rho)y -0.2883300E-17 GRAD(Rho)z -0.4690445E-17 Laplacian 0.2964116E-01 (-1/4)Del**2(Rho)) -0.7410290E-02 Diamond 0.1521003E-02 Metallicity 0.6412924E+00 Ellipticity 0.4668500E+00 Gb(Abramov) 0.5732220E-02 Vb(Abramov) -0.4054151E-02 Hb(Abramov) 0.1678069E-02 Ex_ueg -0.1049354E-02 Ec_ueg -0.2479981E-03 Delta_ex -0.1794393E-02 Delta_ec 0.1299248E-02 Delta_et -0.7768855E-02 Pxc 0.4231301E+01 Qxc -0.1381102E+01 3,-1 46 3 -1 -0.391470 -1.825678 2.892092 Rho 0.1431998E+00 |GRAD(Rho)| 0.2483976E-15 GRAD(Rho)x -0.1096128E-15 GRAD(Rho)y 0.7823874E-16 GRAD(Rho)z -0.2087225E-15 Laplacian 0.6060756E+00 (-1/4)Del**2(Rho)) -0.1515189E+00 Diamond 0.1143678E+01 Metallicity 0.4456462E+01 Ellipticity 0.2063898E-01 Gb(Abramov) 0.2135523E+00 Vb(Abramov) -0.2755857E+00 Hb(Abramov) -0.6203340E-01 Ex_ueg -0.5533180E-01 Ec_ueg -0.8009632E-02 Delta_ex -0.6416067E-01 Delta_ec 0.1521475E-01 Delta_et -0.2004662E+00 Pxc 0.6908158E+01 Qxc -0.4217004E+01 3,-1 47 3 +1 -0.459082 -0.514328 1.646883 Rho 0.8234070E-02 |GRAD(Rho)| 0.5522764E-17 GRAD(Rho)x 0.2333602E-17 GRAD(Rho)y 0.3268720E-17 GRAD(Rho)z -0.3790869E-17 Laplacian 0.3159805E-01 (-1/4)Del**2(Rho)) -0.7899512E-02 Diamond 0.7505441E-03 Metallicity 0.7322238E+00 Ellipticity -0.1383271E+01 Gb(Abramov) 0.6230376E-02 Vb(Abramov) -0.4561241E-02 Hb(Abramov) 0.1669135E-02 Ex_ueg -0.1228017E-02 Ec_ueg -0.2886372E-03 Delta_ex -0.1405586E-02 Delta_ec 0.4050632E-03 Delta_et -0.2770332E-02 Pxc 0.4254535E+01 Qxc -0.3470042E+01 3,+1 48 3 -1 0.671384 1.703663 2.878859 Rho 0.1827181E+00 |GRAD(Rho)| 0.2007267E-14 GRAD(Rho)x -0.5388214E-15 GRAD(Rho)y -0.1881064E-14 GRAD(Rho)z -0.4476535E-15 Laplacian 0.7433846E+00 (-1/4)Del**2(Rho)) -0.1858461E+00 Diamond 0.1871791E+01 Metallicity 0.5453836E+01 Ellipticity 0.3154948E-01 Gb(Abramov) 0.2928265E+00 Vb(Abramov) -0.3998069E+00 Hb(Abramov) -0.1069804E+00 Ex_ueg -0.7657618E-01 Ec_ueg -0.1056990E-01 Delta_ex -0.8356546E-01 Delta_ec 0.1741893E-01 Delta_et -0.2359273E+00 Pxc 0.7244738E+01 Qxc -0.4797393E+01 3,-1 49 3 +1 0.567167 0.443639 1.707883 Rho 0.7913655E-02 |GRAD(Rho)| 0.1185842E-16 GRAD(Rho)x -0.2539801E-17 GRAD(Rho)y 0.1006082E-16 GRAD(Rho)z 0.5740338E-17 Laplacian 0.2888197E-01 (-1/4)Del**2(Rho)) -0.7220493E-02 Diamond 0.6280682E-03 Metallicity 0.7498046E+00 Ellipticity -0.1385862E+01 Gb(Abramov) 0.5715989E-02 Vb(Abramov) -0.4211484E-02 Hb(Abramov) 0.1504504E-02 Ex_ueg -0.1164719E-02 Ec_ueg -0.2743765E-03 Delta_ex -0.1260808E-02 Delta_ec 0.3506294E-03 Delta_et -0.2392112E-02 Pxc 0.4244966E+01 Qxc -0.3595844E+01 3,+1 50 3 +1 0.861151 2.991153 -1.919397 Rho 0.5647384E-02 |GRAD(Rho)| 0.9382495E-16 GRAD(Rho)x -0.3584604E-16 GRAD(Rho)y 0.4402051E-16 GRAD(Rho)z -0.7470193E-16 Laplacian 0.2095788E-01 (-1/4)Del**2(Rho)) -0.5239470E-02 Diamond 0.4115194E-03 Metallicity 0.5888591E+00 Ellipticity -0.1679691E+01 Gb(Abramov) 0.4007198E-02 Vb(Abramov) -0.2774927E-02 Hb(Abramov) 0.1232272E-02 Ex_ueg -0.7427594E-03 Ec_ueg -0.1748779E-03 Delta_ex -0.9374035E-03 Delta_ec 0.4285609E-03 Delta_et -0.2506125E-02 Pxc 0.4247303E+01 Qxc -0.2187329E+01 3,+1 51 3 +1 0.504200 1.850750 0.610346 Rho 0.7764918E-02 |GRAD(Rho)| 0.1121775E-16 GRAD(Rho)x 0.3816658E-17 GRAD(Rho)y -0.5143118E-17 GRAD(Rho)z -0.9209741E-17 Laplacian 0.2863774E-01 (-1/4)Del**2(Rho)) -0.7159434E-02 Diamond 0.6166423E-03 Metallicity 0.7326602E+00 Ellipticity -0.1384334E+01 Gb(Abramov) 0.5647195E-02 Vb(Abramov) -0.4134956E-02 Hb(Abramov) 0.1512239E-02 Ex_ueg -0.1135623E-02 Ec_ueg -0.2677726E-03 Delta_ex -0.1249117E-02 Delta_ec 0.3566927E-03 Delta_et -0.2413280E-02 Pxc 0.4240999E+01 Qxc -0.3501942E+01 3,+1 52 3 +3 1.095061 1.173545 1.091406 Rho 0.4642862E-02 |GRAD(Rho)| 0.2330242E-17 GRAD(Rho)x -0.9925151E-18 GRAD(Rho)y -0.1827961E-17 GRAD(Rho)z -0.1050476E-17 Laplacian 0.1598993E-01 (-1/4)Del**2(Rho)) -0.3997483E-02 Diamond 0.9498086E-04 Metallicity 0.5568559E+00 Ellipticity -0.4490006E+00 Gb(Abramov) 0.3035993E-02 Vb(Abramov) -0.2074502E-02 Hb(Abramov) 0.9614907E-03 Ex_ueg -0.5720484E-03 Ec_ueg -0.1315762E-03 Delta_ex -0.5351608E-03 Delta_ec 0.5962051E-04 Delta_et -0.4974663E-03 Pxc 0.4347658E+01 Qxc -0.8976119E+01 3,+3 53 3 +1 1.780970 1.762205 1.796891 Rho 0.1098610E-01 |GRAD(Rho)| 0.4608521E-14 GRAD(Rho)x -0.1531087E-14 GRAD(Rho)y 0.4111668E-14 GRAD(Rho)z -0.1410115E-14 Laplacian 0.5231782E-01 (-1/4)Del**2(Rho)) -0.1307946E-01 Diamond 0.1894283E-02 Metallicity 0.7151047E+00 Ellipticity -0.1300777E+01 Gb(Abramov) 0.1027850E-01 Vb(Abramov) -0.7477546E-02 Hb(Abramov) 0.2800955E-02 Ex_ueg -0.1803751E-02 Ec_ueg -0.4129687E-03 Delta_ex -0.2524621E-02 Delta_ec 0.7004302E-03 Delta_et -0.5122281E-02 Pxc 0.4367768E+01 Qxc -0.3604387E+01 3,+1 54 3 -1 0.665979 2.787127 1.976605 Rho 0.1449438E+00 |GRAD(Rho)| 0.6308352E-13 GRAD(Rho)x -0.3667239E-13 GRAD(Rho)y -0.1871390E-13 GRAD(Rho)z 0.4779598E-13 Laplacian 0.6113572E+00 (-1/4)Del**2(Rho)) -0.1528393E+00 Diamond 0.1174324E+01 Metallicity 0.4508005E+01 Ellipticity 0.8114854E-02 Gb(Abramov) 0.2167263E+00 Vb(Abramov) -0.2806132E+00 Hb(Abramov) -0.6388696E-01 Ex_ueg -0.5623216E-01 Ec_ueg -0.8120636E-02 Delta_ex -0.6495193E-01 Delta_ec 0.1537171E-01 Delta_et -0.2030372E+00 Pxc 0.6924600E+01 Qxc -0.4225421E+01 3,-1 55 3 +1 -0.961105 1.430709 2.202362 Rho 0.3052927E-01 |GRAD(Rho)| 0.2586845E-16 GRAD(Rho)x 0.1566431E-16 GRAD(Rho)y -0.3535734E-17 GRAD(Rho)z 0.2028065E-16 Laplacian 0.1182270E+00 (-1/4)Del**2(Rho)) -0.2955674E-01 Diamond 0.1687818E-01 Metallicity 0.1738164E+01 Ellipticity -0.2383789E+01 Gb(Abramov) 0.2826690E-01 Vb(Abramov) -0.2697707E-01 Hb(Abramov) 0.1289838E-02 Ex_ueg -0.7047044E-02 Ec_ueg -0.1370940E-02 Delta_ex -0.7468844E-02 Delta_ec 0.1488568E-02 Delta_et -0.1382480E-01 Pxc 0.5140301E+01 Qxc -0.5017468E+01 3,+1 56 3 -1 0.875401 3.544650 -2.236293 Rho 0.6732455E-02 |GRAD(Rho)| 0.4194461E-17 GRAD(Rho)x 0.3708582E-17 GRAD(Rho)y -0.1957039E-17 GRAD(Rho)z 0.9960033E-19 Laplacian 0.2625138E-01 (-1/4)Del**2(Rho)) -0.6562844E-02 Diamond 0.1263838E-02 Metallicity 0.6301106E+00 Ellipticity 0.3898141E+00 Gb(Abramov) 0.5064449E-02 Vb(Abramov) -0.3566054E-02 Hb(Abramov) 0.1498395E-02 Ex_ueg -0.9388934E-03 Ec_ueg -0.2222127E-03 Delta_ex -0.1602828E-02 Delta_ec 0.1217184E-02 Delta_et -0.7075297E-02 Pxc 0.4225202E+01 Qxc -0.1316832E+01 3,-1 57 3 -1 1.544143 -1.795128 0.478469 Rho 0.6727003E-01 |GRAD(Rho)| 0.7998305E-16 GRAD(Rho)x 0.6446260E-16 GRAD(Rho)y 0.4669184E-16 GRAD(Rho)z 0.7857078E-17 Laplacian 0.2613376E+00 (-1/4)Del**2(Rho)) -0.6533439E-01 Diamond 0.1963241E+00 Metallicity 0.2933914E+01 Ellipticity 0.9586575E-02 Gb(Abramov) 0.7550384E-01 Vb(Abramov) -0.8567329E-01 Hb(Abramov) -0.1016945E-01 Ex_ueg -0.2020601E-01 Ec_ueg -0.3389669E-02 Delta_ex -0.2314113E-01 Delta_ec 0.7666703E-02 Delta_et -0.8712613E-01 Pxc 0.5961056E+01 Qxc -0.3018394E+01 3,-1 58 3 +1 1.397517 -0.297698 -0.645833 Rho 0.1074617E-01 |GRAD(Rho)| 0.2233013E-16 GRAD(Rho)x 0.1820739E-16 GRAD(Rho)y -0.8157869E-17 GRAD(Rho)z -0.1002870E-16 Laplacian 0.3746481E-01 (-1/4)Del**2(Rho)) -0.9366202E-02 Diamond 0.1308790E-02 Metallicity 0.9625266E+00 Ellipticity -0.1675203E+01 Gb(Abramov) 0.7746671E-02 Vb(Abramov) -0.6127140E-02 Hb(Abramov) 0.1619531E-02 Ex_ueg -0.1751420E-02 Ec_ueg -0.4020018E-03 Delta_ex -0.1795062E-02 Delta_ec 0.4972000E-03 Delta_et -0.3619539E-02 Pxc 0.4356745E+01 Qxc -0.3610342E+01 3,+1 59 3 +1 1.523485 -1.105846 2.256108 Rho 0.1995299E-01 |GRAD(Rho)| 0.2197228E-16 GRAD(Rho)x -0.6408775E-17 GRAD(Rho)y -0.1246313E-16 GRAD(Rho)z 0.1692273E-16 Laplacian 0.6791534E-01 (-1/4)Del**2(Rho)) -0.1697883E-01 Diamond 0.5285487E-02 Metallicity 0.1489333E+01 Ellipticity -0.2184961E+01 Gb(Abramov) 0.1553375E-01 Vb(Abramov) -0.1408866E-01 Hb(Abramov) 0.1445089E-02 Ex_ueg -0.3996952E-02 Ec_ueg -0.8381264E-03 Delta_ex -0.3798643E-02 Delta_ec 0.8306510E-03 Delta_et -0.7052582E-02 Pxc 0.4768913E+01 Qxc -0.4573091E+01 3,+1 60 3 -1 1.978008 0.510581 2.721307 Rho 0.8004369E-01 |GRAD(Rho)| 0.1598160E-13 GRAD(Rho)x -0.1232307E-13 GRAD(Rho)y 0.8709740E-14 GRAD(Rho)z 0.5262498E-14 Laplacian 0.3310478E+00 (-1/4)Del**2(Rho)) -0.8276195E-01 Diamond 0.3150738E+00 Metallicity 0.3094575E+01 Ellipticity 0.2644428E-01 Gb(Abramov) 0.9786014E-01 Vb(Abramov) -0.1129583E+00 Hb(Abramov) -0.1509819E-01 Ex_ueg -0.2547736E-01 Ec_ueg -0.4132977E-02 Delta_ex -0.3066689E-01 Delta_ec 0.9700187E-02 Delta_et -0.1149724E+00 Pxc 0.6164410E+01 Qxc -0.3161474E+01 3,-1 61 3 -1 1.985127 0.586255 -2.893232 Rho 0.1708351E+00 |GRAD(Rho)| 0.3643954E-14 GRAD(Rho)x 0.3049915E-14 GRAD(Rho)y -0.8689135E-15 GRAD(Rho)z 0.1794829E-14 Laplacian 0.6279962E+00 (-1/4)Del**2(Rho)) -0.1569991E+00 Diamond 0.1494891E+01 Metallicity 0.5771447E+01 Ellipticity 0.5820256E-01 Gb(Abramov) 0.2556847E+00 Vb(Abramov) -0.3543702E+00 Hb(Abramov) -0.9868560E-01 Ex_ueg -0.7000911E-01 Ec_ueg -0.9790344E-02 Delta_ex -0.6971045E-01 Delta_ec 0.1552328E-01 Delta_et -0.2103954E+00 Pxc 0.7150833E+01 Qxc -0.4490702E+01 3,-1 62 3 -1 1.837390 0.891688 -1.645121 Rho 0.3618102E-01 |GRAD(Rho)| 0.7434517E-16 GRAD(Rho)x -0.5495264E-16 GRAD(Rho)y 0.3435105E-16 GRAD(Rho)z 0.3643375E-16 Laplacian 0.1438404E+00 (-1/4)Del**2(Rho)) -0.3596011E-01 Diamond 0.4482081E-01 Metallicity 0.1896124E+01 Ellipticity 0.9771296E-01 Gb(Abramov) 0.3533754E-01 Vb(Abramov) -0.3471498E-01 Hb(Abramov) 0.6225648E-03 Ex_ueg -0.8838110E-02 Ec_ueg -0.1666621E-02 Delta_ex -0.1078169E-01 Delta_ec 0.4040747E-02 Delta_et -0.3906667E-01 Pxc 0.5303010E+01 Qxc -0.2668243E+01 3,-1 63 3 +1 2.730748 0.343204 -0.309601 Rho 0.6097342E-02 |GRAD(Rho)| 0.1446734E-16 GRAD(Rho)x 0.4906624E-17 GRAD(Rho)y 0.1535519E-17 GRAD(Rho)z -0.1352299E-16 Laplacian 0.2298583E-01 (-1/4)Del**2(Rho)) -0.5746457E-02 Diamond 0.5714481E-03 Metallicity 0.6100807E+00 Ellipticity -0.2505454E+01 Gb(Abramov) 0.4415271E-02 Vb(Abramov) -0.3084086E-02 Hb(Abramov) 0.1331185E-02 Ex_ueg -0.8226955E-03 Ec_ueg -0.1944373E-03 Delta_ex -0.1096482E-02 Delta_ec 0.5602119E-03 Delta_et -0.3293174E-02 Pxc 0.4231161E+01 Qxc -0.1957264E+01 3,+1 64 3 -1 2.896245 0.575859 1.671051 Rho 0.1854092E+00 |GRAD(Rho)| 0.4172445E-15 GRAD(Rho)x -0.9552838E-16 GRAD(Rho)y 0.9679215E-16 GRAD(Rho)z 0.3944599E-15 Laplacian 0.7454357E+00 (-1/4)Del**2(Rho)) -0.1863589E+00 Diamond 0.1912180E+01 Metallicity 0.5572990E+01 Ellipticity 0.1164198E-01 Gb(Abramov) 0.2973354E+00 Vb(Abramov) -0.4083118E+00 Hb(Abramov) -0.1109764E+00 Ex_ueg -0.7808362E-01 Ec_ueg -0.1074757E-01 Delta_ex -0.8412225E-01 Delta_ec 0.1742482E-01 Delta_et -0.2364066E+00 Pxc 0.7265233E+01 Qxc -0.4827727E+01 3,-1 65 3 -1 3.485308 0.118504 2.976846 Rho 0.2339722E+00 |GRAD(Rho)| 0.2096490E-10 GRAD(Rho)x 0.1466424E-10 GRAD(Rho)y 0.4947781E-11 GRAD(Rho)z 0.1414237E-10 Laplacian 0.8386314E+00 (-1/4)Del**2(Rho)) -0.2096578E+00 Diamond 0.2882750E+01 Metallicity 0.7299880E+01 Ellipticity 0.5000612E-02 Gb(Abramov) 0.3948514E+00 Vb(Abramov) -0.5800450E+00 Hb(Abramov) -0.1851936E+00 Ex_ueg -0.1064806E+00 Ec_ueg -0.1402342E-01 Delta_ex -0.1006878E+00 Delta_ec 0.1872617E-01 Delta_et -0.2594026E+00 Pxc 0.7593057E+01 Qxc -0.5376848E+01 3,-1 66 3 +1 2.214942 1.737286 -1.103905 Rho 0.2456199E-01 |GRAD(Rho)| 0.5331889E-16 GRAD(Rho)x 0.5156001E-16 GRAD(Rho)y -0.1130678E-16 GRAD(Rho)z -0.7524978E-17 Laplacian 0.9334680E-01 (-1/4)Del**2(Rho)) -0.2333670E-01 Diamond 0.1207294E-01 Metallicity 0.1532097E+01 Ellipticity -0.4173124E+01 Gb(Abramov) 0.2151681E-01 Vb(Abramov) -0.1969693E-01 Hb(Abramov) 0.1819885E-02 Ex_ueg -0.5273146E-02 Ec_ueg -0.1066686E-02 Delta_ex -0.5795870E-02 Delta_ec 0.1615330E-02 Delta_et -0.1418957E-01 Pxc 0.4943483E+01 Qxc -0.3588042E+01 3,+1 67 3 +1 1.612929 0.566558 0.420009 Rho 0.8310684E-02 |GRAD(Rho)| 0.5139266E-16 GRAD(Rho)x -0.1684256E-16 GRAD(Rho)y -0.4615208E-16 GRAD(Rho)z 0.1508376E-16 Laplacian 0.2844173E-01 (-1/4)Del**2(Rho)) -0.7110432E-02 Diamond 0.6563139E-03 Metallicity 0.8261365E+00 Ellipticity -0.1467525E+01 Gb(Abramov) 0.5719319E-02 Vb(Abramov) -0.4328207E-02 Hb(Abramov) 0.1391113E-02 Ex_ueg -0.1243276E-02 Ec_ueg -0.2920540E-03 Delta_ex -0.1255056E-02 Delta_ec 0.3411541E-03 Delta_et -0.2359805E-02 Pxc 0.4257006E+01 Qxc -0.3678854E+01 3,+1 68 3 +3 2.183541 0.152360 -0.078598 Rho 0.5585674E-02 |GRAD(Rho)| 0.2521531E-14 GRAD(Rho)x -0.1817134E-14 GRAD(Rho)y 0.1287522E-14 GRAD(Rho)z -0.1182551E-14 Laplacian 0.2041396E-01 (-1/4)Del**2(Rho)) -0.5103491E-02 Diamond 0.2281227E-03 Metallicity 0.5935789E+00 Ellipticity -0.3601061E+00 Gb(Abramov) 0.3907215E-02 Vb(Abramov) -0.2710938E-02 Hb(Abramov) 0.1196276E-02 Ex_ueg -0.7319574E-03 Ec_ueg -0.1722032E-03 Delta_ex -0.7772057E-03 Delta_ec 0.1788539E-03 Delta_et -0.1189136E-02 Pxc 0.4250546E+01 Qxc -0.4345478E+01 3,+3 69 3 -1 -1.689586 1.832686 0.701814 Rho 0.4217967E-01 |GRAD(Rho)| 0.4975122E-13 GRAD(Rho)x -0.3133270E-13 GRAD(Rho)y 0.3654322E-13 GRAD(Rho)z -0.1257133E-13 Laplacian 0.1719492E+00 (-1/4)Del**2(Rho)) -0.4298730E-01 Diamond 0.6924949E-01 Metallicity 0.2048259E+01 Ellipticity 0.2101946E-01 Gb(Abramov) 0.4333306E-01 Vb(Abramov) -0.4367882E-01 Hb(Abramov) -0.3457565E-03 Ex_ueg -0.1084399E-01 Ec_ueg -0.1987388E-02 Delta_ex -0.1356808E-01 Delta_ec 0.5137260E-02 Delta_et -0.5178965E-01 Pxc 0.5456404E+01 Qxc -0.2641113E+01 3,-1 70 3 -1 -2.041298 2.516285 -0.493057 Rho 0.1421305E+00 |GRAD(Rho)| 0.1805070E-15 GRAD(Rho)x 0.1734520E-15 GRAD(Rho)y -0.3084555E-16 GRAD(Rho)z -0.3931588E-16 Laplacian 0.5952800E+00 (-1/4)Del**2(Rho)) -0.1488200E+00 Diamond 0.1110015E+01 Metallicity 0.4480958E+01 Ellipticity 0.2446340E-01 Gb(Abramov) 0.2103560E+00 Vb(Abramov) -0.2718921E+00 Hb(Abramov) -0.6153603E-01 Ex_ueg -0.5478163E-01 Ec_ueg -0.7941674E-02 Delta_ex -0.6286756E-01 Delta_ec 0.1490986E-01 Delta_et -0.1961054E+00 Pxc 0.6897995E+01 Qxc -0.4216509E+01 3,-1 71 3 +1 -0.136466 0.069195 2.861397 Rho 0.4812399E-02 |GRAD(Rho)| 0.5597802E-17 GRAD(Rho)x -0.4441574E-17 GRAD(Rho)y -0.3277322E-17 GRAD(Rho)z 0.9311060E-18 Laplacian 0.1969980E-01 (-1/4)Del**2(Rho)) -0.4924950E-02 Diamond 0.4035819E-03 Metallicity 0.4798300E+00 Ellipticity -0.2125765E+01 Gb(Abramov) 0.3677156E-02 Vb(Abramov) -0.2429363E-02 Hb(Abramov) 0.1247793E-02 Ex_ueg -0.6000681E-03 Ec_ueg -0.1388485E-03 Delta_ex -0.9402240E-03 Delta_ec 0.5631065E-03 Delta_et -0.3046436E-02 Pxc 0.4321747E+01 Qxc -0.1669709E+01 3,+1 72 3 +1 -0.359026 0.663103 -1.685932 Rho 0.2090880E-01 |GRAD(Rho)| 0.1594573E-16 GRAD(Rho)x 0.9793525E-17 GRAD(Rho)y -0.9313233E-17 GRAD(Rho)z 0.8462666E-17 Laplacian 0.6663009E-01 (-1/4)Del**2(Rho)) -0.1665752E-01 Diamond 0.5935417E-02 Metallicity 0.1641187E+01 Ellipticity -0.3381436E+01 Gb(Abramov) 0.1566137E-01 Vb(Abramov) -0.1466521E-01 Hb(Abramov) 0.9961564E-03 Ex_ueg -0.4254259E-02 Ec_ueg -0.8850211E-03 Delta_ex -0.3830735E-02 Delta_ec 0.9141426E-03 Delta_et -0.7794729E-02 Pxc 0.4806958E+01 Qxc -0.4190522E+01 3,+1 73 3 -1 -0.358941 -0.270735 -0.671948 Rho 0.2440295E+00 |GRAD(Rho)| 0.5692943E-15 GRAD(Rho)x 0.3420531E-15 GRAD(Rho)y 0.1002032E-15 GRAD(Rho)z 0.4439088E-15 Laplacian 0.9594135E+00 (-1/4)Del**2(Rho)) -0.2398534E+00 Diamond 0.4032078E+01 Metallicity 0.6844546E+01 Ellipticity 0.1833100E-01 Gb(Abramov) 0.4335168E+00 Vb(Abramov) -0.6271802E+00 Hb(Abramov) -0.1936634E+00 Ex_ueg -0.1126267E+00 Ec_ueg -0.1471811E-01 Delta_ex -0.1193909E+00 Delta_ec 0.2638965E-01 Delta_et -0.3896412E+00 Pxc 0.7652258E+01 Qxc -0.4524158E+01 3,-1 74 3 -1 -0.478241 0.610882 -1.795104 Rho 0.2100819E-01 |GRAD(Rho)| 0.1638943E-15 GRAD(Rho)x 0.1022580E-15 GRAD(Rho)y 0.1156911E-15 GRAD(Rho)z 0.5495649E-16 Laplacian 0.7032298E-01 (-1/4)Del**2(Rho)) -0.1758074E-01 Diamond 0.8632996E-02 Metallicity 0.1567342E+01 Ellipticity 0.2010724E+01 Gb(Abramov) 0.1631300E-01 Vb(Abramov) -0.1504526E-01 Hb(Abramov) 0.1267743E-02 Ex_ueg -0.4281243E-02 Ec_ueg -0.8899130E-03 Delta_ex -0.4367037E-02 Delta_ec 0.1533935E-02 Delta_et -0.1285201E-01 Pxc 0.4810856E+01 Qxc -0.2846950E+01 3,-1 75 3 +3 0.031602 -0.049475 2.370823 Rho 0.4424399E-02 |GRAD(Rho)| 0.1493291E-14 GRAD(Rho)x -0.2844038E-17 GRAD(Rho)y -0.1483338E-14 GRAD(Rho)z -0.1721006E-15 Laplacian 0.1786075E-01 (-1/4)Del**2(Rho)) -0.4465187E-02 Diamond 0.1619753E-03 Metallicity 0.4600489E+00 Ellipticity -0.2303476E+00 Gb(Abramov) 0.3319158E-02 Vb(Abramov) -0.2173130E-02 Hb(Abramov) 0.1146028E-02 Ex_ueg -0.5364436E-03 Ec_ueg -0.1222271E-03 Delta_ex -0.6582786E-03 Delta_ec 0.1888724E-03 Delta_et -0.1141483E-02 Pxc 0.4388911E+01 Qxc -0.3485308E+01 3,+3 76 3 -1 0.149342 3.018809 3.381927 Rho 0.2396593E+00 |GRAD(Rho)| 0.1642847E-15 GRAD(Rho)x -0.1478445E-15 GRAD(Rho)y -0.2141299E-16 GRAD(Rho)z -0.6835895E-16 Laplacian 0.8633138E+00 (-1/4)Del**2(Rho)) -0.2158285E+00 Diamond 0.3056978E+01 Metallicity 0.7380769E+01 Ellipticity 0.4731980E-02 Gb(Abramov) 0.4093823E+00 Vb(Abramov) -0.6029361E+00 Hb(Abramov) -0.1935538E+00 Ex_ueg -0.1099455E+00 Ec_ueg -0.1441556E-01 Delta_ex -0.1043146E+00 Delta_ec 0.1916411E-01 Delta_et -0.2658170E+00 Pxc 0.7626860E+01 Qxc -0.5443229E+01 3,-1 77 3 -1 1.687007 -3.042257 0.844501 Rho 0.1073577E+00 |GRAD(Rho)| 0.2509229E-15 GRAD(Rho)x -0.9005654E-16 GRAD(Rho)y -0.1385509E-15 GRAD(Rho)z 0.1888274E-15 Laplacian 0.4011483E+00 (-1/4)Del**2(Rho)) -0.1002871E+00 Diamond 0.5523823E+00 Metallicity 0.4165782E+01 Ellipticity 0.3169448E-01 Gb(Abramov) 0.1364871E+00 Vb(Abramov) -0.1726871E+00 Hb(Abramov) -0.3620000E-01 Ex_ueg -0.3768447E-01 Ec_ueg -0.5772868E-02 Delta_ex -0.3988593E-01 Delta_ec 0.1125707E-01 Delta_et -0.1421153E+00 Pxc 0.6527859E+01 Qxc -0.3543190E+01 3,-1 78 3 +1 0.999074 -2.150000 1.540574 Rho 0.2970797E-01 |GRAD(Rho)| 0.3471983E-16 GRAD(Rho)x 0.1916374E-17 GRAD(Rho)y 0.1959459E-16 GRAD(Rho)z -0.2859801E-16 Laplacian 0.1166481E+00 (-1/4)Del**2(Rho)) -0.2916202E-01 Diamond 0.1754516E-01 Metallicity 0.1683413E+01 Ellipticity -0.3027108E+01 Gb(Abramov) 0.2762330E-01 Vb(Abramov) -0.2608458E-01 Hb(Abramov) 0.1538720E-02 Ex_ueg -0.6795411E-02 Ec_ueg -0.1328554E-02 Delta_ex -0.7443262E-02 Delta_ec 0.1701444E-02 Delta_et -0.1568382E-01 Pxc 0.5114893E+01 Qxc -0.4374673E+01 3,+1 79 3 -1 0.876054 -2.944064 2.225554 Rho 0.1616279E+00 |GRAD(Rho)| 0.6978335E-15 GRAD(Rho)x -0.2542725E-15 GRAD(Rho)y 0.1521949E-16 GRAD(Rho)z 0.6496810E-15 Laplacian 0.6104919E+00 (-1/4)Del**2(Rho)) -0.1526230E+00 Diamond 0.1354194E+01 Metallicity 0.5413279E+01 Ellipticity 0.6223661E-01 Gb(Abramov) 0.2394471E+00 Vb(Abramov) -0.3262713E+00 Hb(Abramov) -0.8682414E-01 Ex_ueg -0.6502397E-01 Ec_ueg -0.9191975E-02 Delta_ex -0.6679023E-01 Delta_ec 0.1521741E-01 Delta_et -0.2046286E+00 Pxc 0.7073994E+01 Qxc -0.4389066E+01 3,-1 80 3 -1 2.820444 -2.065391 0.771015 Rho 0.5736759E-01 |GRAD(Rho)| 0.2985874E-14 GRAD(Rho)x -0.9145876E-15 GRAD(Rho)y 0.7664924E-15 GRAD(Rho)z -0.2737054E-14 Laplacian 0.2284658E+00 (-1/4)Del**2(Rho)) -0.5711644E-01 Diamond 0.1417392E+00 Metallicity 0.2573770E+01 Ellipticity 0.1797816E-01 Gb(Abramov) 0.6257839E-01 Vb(Abramov) -0.6804033E-01 Hb(Abramov) -0.5461946E-02 Ex_ueg -0.1634082E-01 Ec_ueg -0.2826000E-02 Delta_ex -0.1954754E-01 Delta_ec 0.6936537E-02 Delta_et -0.7584271E-01 Pxc 0.5782314E+01 Qxc -0.2818054E+01 3,-1 81 3 -1 1.507847 -2.981258 -0.603616 Rho 0.2327691E+00 |GRAD(Rho)| 0.2049888E-15 GRAD(Rho)x 0.3252607E-17 GRAD(Rho)y -0.1230298E-15 GRAD(Rho)z -0.1639314E-15 Laplacian 0.8756121E+00 (-1/4)Del**2(Rho)) -0.2189030E+00 Diamond 0.2966518E+01 Metallicity 0.6931761E+01 Ellipticity 0.2265328E-01 Gb(Abramov) 0.3988326E+00 Vb(Abramov) -0.5787621E+00 Hb(Abramov) -0.1799296E+00 Ex_ueg -0.1057512E+00 Ec_ueg -0.1394069E-01 Delta_ex -0.1048496E+00 Delta_ec 0.1933651E-01 Delta_et -0.2667616E+00 Pxc 0.7585795E+01 Qxc -0.5422367E+01 3,-1 82 3 -1 1.879839 -0.568091 1.641954 Rho 0.3732548E-01 |GRAD(Rho)| 0.1036190E-15 GRAD(Rho)x 0.9745538E-17 GRAD(Rho)y -0.1028452E-15 GRAD(Rho)z -0.8048931E-17 Laplacian 0.1460286E+00 (-1/4)Del**2(Rho)) -0.3650714E-01 Diamond 0.4901965E-01 Metallicity 0.1967211E+01 Ellipticity 0.8410051E-01 Gb(Abramov) 0.3630764E-01 Vb(Abramov) -0.3610814E-01 Hb(Abramov) 0.1995033E-03 Ex_ueg -0.9212813E-02 Ec_ueg -0.1727297E-02 Delta_ex -0.1112948E-01 Delta_ec 0.4277191E-02 Delta_et -0.4171302E-01 Pxc 0.5333660E+01 Qxc -0.2602054E+01 3,-1 83 3 +1 2.462973 -0.148376 0.130983 Rho 0.5826732E-02 |GRAD(Rho)| 0.9142061E-17 GRAD(Rho)x -0.1398881E-17 GRAD(Rho)y -0.4288712E-19 GRAD(Rho)z 0.9034300E-17 Laplacian 0.2293437E-01 (-1/4)Del**2(Rho)) -0.5733593E-02 Diamond 0.4345136E-03 Metallicity 0.5668934E+00 Ellipticity -0.1312070E+01 Gb(Abramov) 0.4364118E-02 Vb(Abramov) -0.2994643E-02 Hb(Abramov) 0.1369475E-02 Ex_ueg -0.7743757E-03 Ec_ueg -0.1826621E-03 Delta_ex -0.1006340E-02 Delta_ec 0.4213446E-03 Delta_et -0.2514892E-02 Pxc 0.4239389E+01 Qxc -0.2388402E+01 3,+1 84 3 -1 3.023026 2.375999 -0.821583 Rho 0.9796868E-01 |GRAD(Rho)| 0.3989372E-15 GRAD(Rho)x 0.1395910E-17 GRAD(Rho)y 0.3736838E-15 GRAD(Rho)z 0.1396757E-15 Laplacian 0.3777694E+00 (-1/4)Del**2(Rho)) -0.9444235E-01 Diamond 0.4638233E+00 Metallicity 0.3797797E+01 Ellipticity 0.1724977E-01 Gb(Abramov) 0.1227404E+00 Vb(Abramov) -0.1510384E+00 Hb(Abramov) -0.2829804E-01 Ex_ueg -0.3335555E-01 Ec_ueg -0.5202167E-02 Delta_ex -0.3673560E-01 Delta_ec 0.1075352E-01 Delta_et -0.1332367E+00 Pxc 0.6411856E+01 Qxc -0.3416146E+01 3,-1 85 3 -1 3.270733 3.427973 0.273769 Rho 0.2337121E+00 |GRAD(Rho)| 0.1808721E-14 GRAD(Rho)x -0.1423286E-14 GRAD(Rho)y -0.8859016E-15 GRAD(Rho)z -0.6789003E-15 Laplacian 0.8486800E+00 (-1/4)Del**2(Rho)) -0.2121700E+00 Diamond 0.2913201E+01 Metallicity 0.7200089E+01 Ellipticity 0.1788205E-01 Gb(Abramov) 0.3960538E+00 Vb(Abramov) -0.5799377E+00 Hb(Abramov) -0.1838838E+00 Ex_ueg -0.1063229E+00 Ec_ueg -0.1400553E-01 Delta_ex -0.1018637E+00 Delta_ec 0.1895485E-01 Delta_et -0.2625502E+00 Pxc 0.7591490E+01 Qxc -0.5374016E+01 3,-1 86 3 -1 -1.761815 -0.672829 2.670793 Rho 0.1253794E+00 |GRAD(Rho)| 0.3875196E-13 GRAD(Rho)x -0.2851448E-13 GRAD(Rho)y 0.2558882E-13 GRAD(Rho)z -0.5818154E-14 Laplacian 0.5286018E+00 (-1/4)Del**2(Rho)) -0.1321504E+00 Diamond 0.8617298E+00 Metallicity 0.4094444E+01 Ellipticity 0.2613744E-01 Gb(Abramov) 0.1782807E+00 Vb(Abramov) -0.2244110E+00 Hb(Abramov) -0.4613029E-01 Ex_ueg -0.4634684E-01 Ec_ueg -0.6886615E-02 Delta_ex -0.5432405E-01 Delta_ec 0.1396441E-01 Delta_et -0.1807623E+00 Pxc 0.6729988E+01 Qxc -0.3890177E+01 3,-1 87 3 -1 0.498210 1.215334 -3.019192 Rho 0.9652537E-01 |GRAD(Rho)| 0.2818589E-15 GRAD(Rho)x 0.2614587E-15 GRAD(Rho)y -0.9048684E-16 GRAD(Rho)z -0.5381370E-16 Laplacian 0.3688315E+00 (-1/4)Del**2(Rho)) -0.9220788E-01 Diamond 0.4421621E+00 Metallicity 0.3794789E+01 Ellipticity 0.3491391E-01 Gb(Abramov) 0.1197902E+00 Vb(Abramov) -0.1473724E+00 Hb(Abramov) -0.2758228E-01 Ex_ueg -0.3270195E-01 Ec_ueg -0.5115056E-02 Delta_ex -0.3569621E-01 Delta_ec 0.1044826E-01 Delta_et -0.1289664E+00 Pxc 0.6393273E+01 Qxc -0.3416476E+01 3,-1 88 3 -1 0.304955 1.551713 -1.779738 Rho 0.7429990E-01 |GRAD(Rho)| 0.2037059E-15 GRAD(Rho)x 0.6933642E-16 GRAD(Rho)y -0.4032258E-16 GRAD(Rho)z 0.1872502E-15 Laplacian 0.2766873E+00 (-1/4)Del**2(Rho)) -0.6917182E-01 Diamond 0.2303108E+00 Metallicity 0.3270426E+01 Ellipticity 0.3611522E-01 Gb(Abramov) 0.8381810E-01 Vb(Abramov) -0.9846438E-01 Hb(Abramov) -0.1464628E-01 Ex_ueg -0.2306938E-01 Ec_ueg -0.3796651E-02 Delta_ex -0.2494457E-01 Delta_ec 0.7764460E-02 Delta_et -0.9015462E-01 Pxc 0.6076246E+01 Qxc -0.3212660E+01 3,-1 89 3 +1 -0.698937 1.373277 -0.559221 Rho 0.1197804E-01 |GRAD(Rho)| 0.2233399E-14 GRAD(Rho)x -0.1655995E-14 GRAD(Rho)y 0.1218590E-14 GRAD(Rho)z 0.8722321E-15 Laplacian 0.4456698E-01 (-1/4)Del**2(Rho)) -0.1114174E-01 Diamond 0.1410925E-02 Metallicity 0.9695632E+00 Ellipticity -0.1281778E+01 Gb(Abramov) 0.9228267E-02 Vb(Abramov) -0.7314790E-02 Hb(Abramov) 0.1913477E-02 Ex_ueg -0.2024103E-02 Ec_ueg -0.4585553E-03 Delta_ex -0.2082306E-02 Delta_ec 0.3869059E-03 Delta_et -0.3047212E-02 Pxc 0.4414088E+01 Qxc -0.5381945E+01 3,+1 90 3 -1 -0.442813 1.680637 1.820061 Rho 0.4422339E-01 |GRAD(Rho)| 0.2156878E-15 GRAD(Rho)x 0.1038759E-15 GRAD(Rho)y 0.1026716E-15 GRAD(Rho)z 0.1587122E-15 Laplacian 0.1715808E+00 (-1/4)Del**2(Rho)) -0.4289521E-01 Diamond 0.7320761E-01 Metallicity 0.2221081E+01 Ellipticity 0.2999424E-01 Gb(Abramov) 0.4447576E-01 Vb(Abramov) -0.4605632E-01 Hb(Abramov) -0.1580553E-02 Ex_ueg -0.1155015E-01 Ec_ueg -0.2098144E-02 Delta_ex -0.1367488E-01 Delta_ec 0.5080647E-02 Delta_et -0.5186180E-01 Pxc 0.5504938E+01 Qxc -0.2691562E+01 3,-1 91 3 +1 1.436022 0.963227 -2.072341 Rho 0.2957881E-01 |GRAD(Rho)| 0.2183576E-13 GRAD(Rho)x 0.1860146E-13 GRAD(Rho)y -0.8472563E-14 GRAD(Rho)z -0.7681256E-14 Laplacian 0.1155009E+00 (-1/4)Del**2(Rho)) -0.2887521E-01 Diamond 0.1639118E-01 Metallicity 0.1687832E+01 Ellipticity -0.2601606E+01 Gb(Abramov) 0.2737289E-01 Vb(Abramov) -0.2587057E-01 Hb(Abramov) 0.1502322E-02 Ex_ueg -0.6756046E-02 Ec_ueg -0.1321902E-02 Delta_ex -0.7285095E-02 Delta_ec 0.1548808E-02 Delta_et -0.1427910E-01 Pxc 0.5110852E+01 Qxc -0.4703679E+01 3,+1 92 3 -1 -0.215385 2.541594 -3.093214 Rho 0.2388575E+00 |GRAD(Rho)| 0.5163501E-10 GRAD(Rho)x 0.9555350E-11 GRAD(Rho)y 0.4490321E-10 GRAD(Rho)z -0.2363411E-10 Laplacian 0.8447923E+00 (-1/4)Del**2(Rho)) -0.2111981E+00 Diamond 0.3002028E+01 Metallicity 0.7500580E+01 Ellipticity 0.1717456E-01 Gb(Abramov) 0.4048167E+00 Vb(Abramov) -0.5984353E+00 Hb(Abramov) -0.1936186E+00 Ex_ueg -0.1094554E+00 Ec_ueg -0.1436017E-01 Delta_ex -0.1021089E+00 Delta_ec 0.1898840E-01 Delta_et -0.2642949E+00 Pxc 0.7622146E+01 Qxc -0.5377438E+01 3,-1 93 3 -1 1.131832 -1.889322 3.308043 Rho 0.1965618E+00 |GRAD(Rho)| 0.8159983E-14 GRAD(Rho)x -0.5310802E-14 GRAD(Rho)y -0.5629178E-14 GRAD(Rho)z -0.2587096E-14 Laplacian 0.7157375E+00 (-1/4)Del**2(Rho)) -0.1789344E+00 Diamond 0.2020237E+01 Metallicity 0.6397712E+01 Ellipticity 0.5500782E-01 Gb(Abramov) 0.3100847E+00 Vb(Abramov) -0.4412350E+00 Hb(Abramov) -0.1311503E+00 Ex_ueg -0.8440806E-01 Ec_ueg -0.1148826E-01 Delta_ex -0.8233462E-01 Delta_ec 0.1709616E-01 Delta_et -0.2352615E+00 Pxc 0.7347331E+01 Qxc -0.4815972E+01 3,-1 94 3 -1 0.708120 -1.694335 1.911548 Rho 0.3873343E-01 |GRAD(Rho)| 0.3557821E-14 GRAD(Rho)x 0.7309058E-16 GRAD(Rho)y -0.3553244E-14 GRAD(Rho)z -0.1649520E-15 Laplacian 0.1544622E+00 (-1/4)Del**2(Rho)) -0.3861555E-01 Diamond 0.5474362E-01 Metallicity 0.1978188E+01 Ellipticity 0.7110505E-01 Gb(Abramov) 0.3847517E-01 Vb(Abramov) -0.3833479E-01 Hb(Abramov) 0.1403820E-03 Ex_ueg -0.9679055E-02 Ec_ueg -0.1802288E-02 Delta_ex -0.1189375E-01 Delta_ec 0.4546394E-02 Delta_et -0.4478627E-01 Pxc 0.5370427E+01 Qxc -0.2616083E+01 3,-1 95 3 -1 2.756085 2.024061 0.530169 Rho 0.7260529E-01 |GRAD(Rho)| 0.2461337E-14 GRAD(Rho)x -0.7081280E-15 GRAD(Rho)y 0.1796033E-14 GRAD(Rho)z -0.1526761E-14 Laplacian 0.3144715E+00 (-1/4)Del**2(Rho)) -0.7861787E-01 Diamond 0.2680593E+00 Metallicity 0.2768933E+01 Ellipticity 0.9362742E-02 Gb(Abramov) 0.8869317E-01 Vb(Abramov) -0.9876848E-01 Hb(Abramov) -0.1007531E-01 Ex_ueg -0.2237052E-01 Ec_ueg -0.3698062E-02 Delta_ex -0.2855766E-01 Delta_ec 0.9499799E-02 Delta_et -0.1101828E+00 Pxc 0.6049256E+01 Qxc -0.3006133E+01 3,-1 96 3 -1 -2.992768 2.105475 0.923939 Rho 0.1744062E+00 |GRAD(Rho)| 0.2669370E-15 GRAD(Rho)x -0.1917140E-15 GRAD(Rho)y -0.1028637E-15 GRAD(Rho)z 0.1546614E-15 Laplacian 0.6489825E+00 (-1/4)Del**2(Rho)) -0.1622456E+00 Diamond 0.1578607E+01 Metallicity 0.5780737E+01 Ellipticity 0.6340326E-01 Gb(Abramov) 0.2644803E+00 Vb(Abramov) -0.3667150E+00 Hb(Abramov) -0.1022347E+00 Ex_ueg -0.7196713E-01 Ec_ueg -0.1002376E-01 Delta_ex -0.7237203E-01 Delta_ec 0.1588218E-01 Delta_et -0.2155637E+00 Pxc 0.7179654E+01 Qxc -0.4556807E+01 3,-1 97 3 +1 -2.183566 1.195462 1.301144 Rho 0.2703509E-01 |GRAD(Rho)| 0.7350638E-15 GRAD(Rho)x -0.3228864E-15 GRAD(Rho)y -0.3692002E-15 GRAD(Rho)z 0.5474983E-15 Laplacian 0.1035526E+00 (-1/4)Del**2(Rho)) -0.2588815E-01 Diamond 0.1514499E-01 Metallicity 0.1620561E+01 Ellipticity -0.4831005E+01 Gb(Abramov) 0.2425099E-01 Vb(Abramov) -0.2261382E-01 Hb(Abramov) 0.1637164E-02 Ex_ueg -0.5992696E-02 Ec_ueg -0.1191714E-02 Delta_ex -0.6582700E-02 Delta_ec 0.1767748E-02 Delta_et -0.1590203E-01 Pxc 0.5028636E+01 Qxc -0.3723777E+01 3,+1 98 3 +1 -1.004675 2.237968 1.481612 Rho 0.2391945E-01 |GRAD(Rho)| 0.5280548E-16 GRAD(Rho)x 0.1916485E-17 GRAD(Rho)y 0.4452975E-16 GRAD(Rho)z 0.2831691E-16 Laplacian 0.8767981E-01 (-1/4)Del**2(Rho)) -0.2191995E-01 Diamond 0.9555433E-02 Metallicity 0.1560627E+01 Ellipticity -0.2615114E+01 Gb(Abramov) 0.2031478E-01 Vb(Abramov) -0.1870960E-01 Hb(Abramov) 0.1605173E-02 Ex_ueg -0.5090027E-02 Ec_ueg -0.1034466E-02 Delta_ex -0.5246999E-02 Delta_ec 0.1233749E-02 Delta_et -0.1083974E-01 Pxc 0.4920441E+01 Qxc -0.4252890E+01 3,+1 99 3 -1 -0.715817 2.988271 2.099055 Rho 0.7894586E-01 |GRAD(Rho)| 0.1610008E-15 GRAD(Rho)x 0.1567790E-15 GRAD(Rho)y -0.1547021E-16 GRAD(Rho)z 0.3320030E-16 Laplacian 0.3100982E+00 (-1/4)Del**2(Rho)) -0.7752455E-01 Diamond 0.2881507E+00 Metallicity 0.3228466E+01 Ellipticity 0.1132897E-01 Gb(Abramov) 0.9339726E-01 Vb(Abramov) -0.1092700E+00 Hb(Abramov) -0.1587271E-01 Ex_ueg -0.2501252E-01 Ec_ueg -0.4068442E-02 Delta_ex -0.2858797E-01 Delta_ec 0.9024874E-02 Delta_et -0.1065677E+00 Pxc 0.6147937E+01 Qxc -0.3167686E+01 3,-1 100 3 -1 -0.438371 0.557740 0.486213 Rho 0.1791267E+00 |GRAD(Rho)| 0.3321812E-15 GRAD(Rho)x -0.3224134E-15 GRAD(Rho)y -0.7960860E-16 GRAD(Rho)z 0.7511276E-17 Laplacian 0.7397196E+00 (-1/4)Del**2(Rho)) -0.1849299E+00 Diamond 0.2186100E+01 Metallicity 0.5302492E+01 Ellipticity 0.1551027E-01 Gb(Abramov) 0.2867182E+00 Vb(Abramov) -0.3885064E+00 Hb(Abramov) -0.1017883E+00 Ex_ueg -0.7457597E-01 Ec_ueg -0.1033344E-01 Delta_ex -0.8562543E-01 Delta_ec 0.2258307E-01 Delta_et -0.3210351E+00 Pxc 0.7216953E+01 Qxc -0.3791576E+01 3,-1 101 3 -1 1.835283 3.042741 0.683834 Rho 0.1265518E+00 |GRAD(Rho)| 0.1090588E-11 GRAD(Rho)x 0.6959748E-12 GRAD(Rho)y -0.1132941E-12 GRAD(Rho)z -0.8319644E-12 Laplacian 0.5203986E+00 (-1/4)Del**2(Rho)) -0.1300996E+00 Diamond 0.8627470E+00 Metallicity 0.4224003E+01 Ellipticity 0.1543695E-01 Gb(Abramov) 0.1783233E+00 Vb(Abramov) -0.2265470E+00 Hb(Abramov) -0.4822366E-01 Ex_ueg -0.4692556E-01 Ec_ueg -0.6959853E-02 Delta_ex -0.5366128E-01 Delta_ec 0.1382554E-01 Delta_et -0.1794361E+00 Pxc 0.6742320E+01 Qxc -0.3881315E+01 3,-1 102 3 -1 2.163542 3.572294 -0.665290 Rho 0.2291380E+00 |GRAD(Rho)| 0.4288685E-10 GRAD(Rho)x -0.1739602E-10 GRAD(Rho)y 0.2758790E-10 GRAD(Rho)z -0.2784903E-10 Laplacian 0.8636825E+00 (-1/4)Del**2(Rho)) -0.2159206E+00 Diamond 0.2865734E+01 Metallicity 0.6845747E+01 Ellipticity 0.2699425E-01 Gb(Abramov) 0.3903034E+00 Vb(Abramov) -0.5646862E+00 Hb(Abramov) -0.1743828E+00 Ex_ueg -0.1035574E+00 Ec_ueg -0.1369149E-01 Delta_ex -0.1029672E+00 Delta_ec 0.1910512E-01 Delta_et -0.2631680E+00 Pxc 0.7563636E+01 Qxc -0.5389510E+01 3,-1 103 3 -1 3.151090 1.174663 -1.905608 Rho 0.1730988E+00 |GRAD(Rho)| 0.1713296E-15 GRAD(Rho)x 0.1562471E-15 GRAD(Rho)y -0.5220433E-16 GRAD(Rho)z 0.4706793E-16 Laplacian 0.6475432E+00 (-1/4)Del**2(Rho)) -0.1618858E+00 Diamond 0.1557676E+01 Metallicity 0.5721386E+01 Ellipticity 0.5899607E-01 Gb(Abramov) 0.2622924E+00 Vb(Abramov) -0.3626990E+00 Hb(Abramov) -0.1004066E+00 Ex_ueg -0.7124874E-01 Ec_ueg -0.9938221E-02 Delta_ex -0.7204874E-01 Delta_ec 0.1583006E-01 Delta_et -0.2145388E+00 Pxc 0.7169164E+01 Qxc -0.4551388E+01 3,-1 104 3 -1 -1.911439 3.164256 1.021462 Rho 0.1882471E+00 |GRAD(Rho)| 0.1414748E-14 GRAD(Rho)x -0.1063629E-14 GRAD(Rho)y -0.5831652E-15 GRAD(Rho)z -0.7280960E-15 Laplacian 0.6933557E+00 (-1/4)Del**2(Rho)) -0.1733389E+00 Diamond 0.1855605E+01 Metallicity 0.6145223E+01 Ellipticity 0.5167697E-01 Gb(Abramov) 0.2930937E+00 Vb(Abramov) -0.4128484E+00 Hb(Abramov) -0.1197548E+00 Ex_ueg -0.7968126E-01 Ec_ueg -0.1093539E-01 Delta_ex -0.7887341E-01 Delta_ec 0.1672261E-01 Delta_et -0.2290817E+00 Pxc 0.7286552E+01 Qxc -0.4716572E+01 3,-1 105 3 -1 -0.959949 1.284051 -3.234746 Rho 0.2337609E+00 |GRAD(Rho)| 0.6795982E-15 GRAD(Rho)x 0.1496199E-15 GRAD(Rho)y 0.6606586E-15 GRAD(Rho)z 0.5475221E-16 Laplacian 0.8424516E+00 (-1/4)Del**2(Rho)) -0.2106129E+00 Diamond 0.2904032E+01 Metallicity 0.7255846E+01 Ellipticity 0.3455474E-01 Gb(Abramov) 0.3951044E+00 Vb(Abramov) -0.5795959E+00 Hb(Abramov) -0.1844915E+00 Ex_ueg -0.1063525E+00 Ec_ueg -0.1400889E-01 Delta_ex -0.1011849E+00 Delta_ec 0.1892764E-01 Delta_et -0.2626567E+00 Pxc 0.7591785E+01 Qxc -0.5345882E+01 3,-1 106 3 -1 0.535715 0.757788 -0.518028 Rho 0.1562323E+00 |GRAD(Rho)| 0.1614157E-11 GRAD(Rho)x -0.8347334E-12 GRAD(Rho)y -0.1133946E-11 GRAD(Rho)z 0.7892347E-12 Laplacian 0.6452130E+00 (-1/4)Del**2(Rho)) -0.1613032E+00 Diamond 0.1597419E+01 Metallicity 0.4840180E+01 Ellipticity 0.3422440E-01 Gb(Abramov) 0.2376583E+00 Vb(Abramov) -0.3140133E+00 Hb(Abramov) -0.7635504E-01 Ex_ueg -0.6214596E-01 Ec_ueg -0.8843658E-02 Delta_ex -0.7210555E-01 Delta_ec 0.1998457E-01 Delta_et -0.2767530E+00 Pxc 0.7027178E+01 Qxc -0.3608061E+01 3,-1 107 3 -1 -0.800410 1.896715 3.025332 Rho 0.1110720E+00 |GRAD(Rho)| 0.8315987E-14 GRAD(Rho)x -0.3326658E-14 GRAD(Rho)y -0.4650299E-14 GRAD(Rho)z 0.6038518E-14 Laplacian 0.4223581E+00 (-1/4)Del**2(Rho)) -0.1055895E+00 Diamond 0.5996190E+00 Metallicity 0.4187358E+01 Ellipticity 0.3301083E-01 Gb(Abramov) 0.1440832E+00 Vb(Abramov) -0.1825769E+00 Hb(Abramov) -0.3849368E-01 Ex_ueg -0.3943282E-01 Ec_ueg -0.6000502E-02 Delta_ex -0.4223735E-01 Delta_ec 0.1159514E-01 Delta_et -0.1470998E+00 Pxc 0.6571587E+01 Qxc -0.3642676E+01 3,-1 108 3 -1 1.720256 2.150259 -0.521456 Rho 0.4310514E-01 |GRAD(Rho)| 0.1394517E-15 GRAD(Rho)x 0.1141368E-15 GRAD(Rho)y 0.7234741E-16 GRAD(Rho)z 0.3442988E-16 Laplacian 0.1722935E+00 (-1/4)Del**2(Rho)) -0.4307337E-01 Diamond 0.7415224E-01 Metallicity 0.2119465E+01 Ellipticity 0.1662391E-01 Gb(Abramov) 0.4393099E-01 Vb(Abramov) -0.4478861E-01 Hb(Abramov) -0.8576233E-03 Ex_ueg -0.1116239E-01 Ec_ueg -0.2037455E-02 Delta_ex -0.1380995E-01 Delta_ec 0.5398700E-02 Delta_et -0.5478413E-01 Pxc 0.5478595E+01 Qxc -0.2558015E+01 3,-1 109 3 -1 3.159920 -0.882922 1.899468 Rho 0.1935001E+00 |GRAD(Rho)| 0.7033804E-15 GRAD(Rho)x 0.6444227E-16 GRAD(Rho)y -0.6332825E-15 GRAD(Rho)z -0.2992398E-15 Laplacian 0.7028894E+00 (-1/4)Del**2(Rho)) -0.1757224E+00 Diamond 0.1939358E+01 Metallicity 0.6346412E+01 Ellipticity 0.4960909E-01 Gb(Abramov) 0.3030160E+00 Vb(Abramov) -0.4303096E+00 Hb(Abramov) -0.1272936E+00 Ex_ueg -0.8265963E-01 Ec_ueg -0.1128423E-01 Delta_ex -0.8048162E-01 Delta_ec 0.1676486E-01 Delta_et -0.2300589E+00 Pxc 0.7325236E+01 Qxc -0.4800614E+01 3,-1 110 3 -1 -3.172223 -0.170710 3.028578 Rho 0.2441511E+00 |GRAD(Rho)| 0.1860750E-15 GRAD(Rho)x 0.3436921E-16 GRAD(Rho)y 0.2450297E-16 GRAD(Rho)z -0.1812244E-15 Laplacian 0.9047904E+00 (-1/4)Del**2(Rho)) -0.2261976E+00 Diamond 0.3271446E+01 Metallicity 0.7263785E+01 Ellipticity 0.1786801E-02 Gb(Abramov) 0.4246402E+00 Vb(Abramov) -0.6230828E+00 Hb(Abramov) -0.1984426E+00 Ex_ueg -0.1127016E+00 Ec_ueg -0.1472654E-01 Delta_ex -0.1098328E+00 Delta_ec 0.1992965E-01 Delta_et -0.2764084E+00 Pxc 0.7652957E+01 Qxc -0.5511028E+01 3,-1 111 3 -1 -2.736270 -0.506609 1.632371 Rho 0.1395155E+00 |GRAD(Rho)| 0.1043609E-15 GRAD(Rho)x -0.7838443E-16 GRAD(Rho)y -0.6461845E-16 GRAD(Rho)z -0.2390666E-16 Laplacian 0.5171862E+00 (-1/4)Del**2(Rho)) -0.1292966E+00 Diamond 0.9768070E+00 Metallicity 0.5000389E+01 Ellipticity 0.1403473E+00 Gb(Abramov) 0.1939532E+00 Vb(Abramov) -0.2586099E+00 Hb(Abramov) -0.6465666E-01 Ex_ueg -0.5344189E-01 Ec_ueg -0.7775773E-02 Delta_ex -0.5474168E-01 Delta_ec 0.1367332E-01 Delta_et -0.1807672E+00 Pxc 0.6872872E+01 Qxc -0.4003540E+01 3,-1 112 3 -1 -1.680695 0.518299 1.705303 Rho 0.5386676E-01 |GRAD(Rho)| 0.2054301E-12 GRAD(Rho)x -0.1503994E-12 GRAD(Rho)y -0.1352474E-12 GRAD(Rho)z 0.3591171E-13 Laplacian 0.2190199E+00 (-1/4)Del**2(Rho)) -0.5475497E-01 Diamond 0.1234750E+00 Metallicity 0.2417303E+01 Ellipticity 0.1204503E-01 Gb(Abramov) 0.5856321E-01 Vb(Abramov) -0.6237144E-01 Hb(Abramov) -0.3808233E-02 Ex_ueg -0.1502494E-01 Ec_ueg -0.2629703E-02 Delta_ex -0.1839435E-01 Delta_ec 0.6565129E-02 Delta_et -0.7059442E-01 Pxc 0.5713552E+01 Qxc -0.2801826E+01 3,-1 113 3 -1 2.382050 -1.818219 -0.664885 Rho 0.1002380E+00 |GRAD(Rho)| 0.1043429E-15 GRAD(Rho)x -0.1641211E-16 GRAD(Rho)y 0.1030060E-15 GRAD(Rho)z -0.2801985E-17 Laplacian 0.4247803E+00 (-1/4)Del**2(Rho)) -0.1061951E+00 Diamond 0.5367790E+00 Metallicity 0.3508890E+01 Ellipticity 0.1931866E-01 Gb(Abramov) 0.1329012E+00 Vb(Abramov) -0.1596073E+00 Hb(Abramov) -0.2670612E-01 Ex_ueg -0.3438971E-01 Ec_ueg -0.5339474E-02 Delta_ex -0.4153745E-01 Delta_ec 0.1205041E-01 Delta_et -0.1500209E+00 Pxc 0.6440655E+01 Qxc -0.3446974E+01 3,-1 114 3 -1 2.708585 0.145571 -0.152023 Rho 0.6147918E-02 |GRAD(Rho)| 0.9299264E-17 GRAD(Rho)x -0.1200503E-17 GRAD(Rho)y 0.8754641E-17 GRAD(Rho)z 0.2896787E-17 Laplacian 0.2340645E-01 (-1/4)Del**2(Rho)) -0.5851612E-02 Diamond 0.7614581E-03 Metallicity 0.6074228E+00 Ellipticity 0.1650666E+01 Gb(Abramov) 0.4493475E-02 Vb(Abramov) -0.3135338E-02 Hb(Abramov) 0.1358137E-02 Ex_ueg -0.8318068E-03 Ec_ueg -0.1966420E-03 Delta_ex -0.1240508E-02 Delta_ec 0.7882339E-03 Delta_et -0.4534178E-02 Pxc 0.4230056E+01 Qxc -0.1573782E+01 3,-1 115 3 -1 2.683277 -0.384016 -1.770556 Rho 0.1633179E+00 |GRAD(Rho)| 0.9245647E-16 GRAD(Rho)x 0.8168447E-16 GRAD(Rho)y 0.1932590E-16 GRAD(Rho)z 0.3876023E-16 Laplacian 0.6896377E+00 (-1/4)Del**2(Rho)) -0.1724094E+00 Diamond 0.1505134E+01 Metallicity 0.4875831E+01 Ellipticity 0.1467873E-01 Gb(Abramov) 0.2550462E+00 Vb(Abramov) -0.3376829E+00 Hb(Abramov) -0.8263674E-01 Ex_ueg -0.6593210E-01 Ec_ueg -0.9301435E-02 Delta_ex -0.7525428E-01 Delta_ec 0.1644854E-01 Delta_et -0.2196591E+00 Pxc 0.7088380E+01 Qxc -0.4575135E+01 3,-1 116 3 -1 2.250259 -0.800739 3.013854 Rho 0.7647290E-01 |GRAD(Rho)| 0.2327266E-14 GRAD(Rho)x 0.2023421E-14 GRAD(Rho)y 0.6762033E-16 GRAD(Rho)z -0.1147764E-14 Laplacian 0.3058682E+00 (-1/4)Del**2(Rho)) -0.7646704E-01 Diamond 0.2745423E+00 Metallicity 0.3104022E+01 Ellipticity 0.2415217E-01 Gb(Abramov) 0.9053726E-01 Vb(Abramov) -0.1046075E+00 Hb(Abramov) -0.1407022E-01 Ex_ueg -0.2397334E-01 Ec_ueg -0.3923504E-02 Delta_ex -0.2802286E-01 Delta_ec 0.9007262E-02 Delta_et -0.1056345E+00 Pxc 0.6110186E+01 Qxc -0.3111141E+01 3,-1 117 3 -1 -2.970284 0.834955 1.897618 Rho 0.9249484E-01 |GRAD(Rho)| 0.1022246E-15 GRAD(Rho)x -0.5398310E-16 GRAD(Rho)y -0.7602629E-16 GRAD(Rho)z -0.4190103E-16 Laplacian 0.3433146E+00 (-1/4)Del**2(Rho)) -0.8582865E-01 Diamond 0.3884605E+00 Metallicity 0.3797082E+01 Ellipticity 0.7966999E-02 Gb(Abramov) 0.1115355E+00 Vb(Abramov) -0.1372424E+00 Hb(Abramov) -0.2570686E-01 Ex_ueg -0.3089406E-01 Ec_ueg -0.4872704E-02 Delta_ex -0.3285495E-01 Delta_ec 0.9732495E-02 Delta_et -0.1189900E+00 Pxc 0.6340230E+01 Qxc -0.3375800E+01 3,-1 118 3 -1 -1.986228 0.775781 2.923839 Rho 0.1499107E+00 |GRAD(Rho)| 0.7995308E-14 GRAD(Rho)x -0.1761720E-14 GRAD(Rho)y 0.7756328E-14 GRAD(Rho)z 0.8128128E-15 Laplacian 0.5835779E+00 (-1/4)Del**2(Rho)) -0.1458945E+00 Diamond 0.1178202E+01 Metallicity 0.4995385E+01 Ellipticity 0.7325538E-01 Gb(Abramov) 0.2187295E+00 Vb(Abramov) -0.2915645E+00 Hb(Abramov) -0.7283501E-01 Ex_ueg -0.5881599E-01 Ec_ueg -0.8437801E-02 Delta_ex -0.6262597E-01 Delta_ec 0.1474530E-01 Delta_et -0.1961262E+00 Pxc 0.6970535E+01 Qxc -0.4247181E+01 3,-1 119 3 -1 -1.043743 2.039227 -1.927516 Rho 0.1205736E+00 |GRAD(Rho)| 0.1787505E-13 GRAD(Rho)x 0.7969543E-14 GRAD(Rho)y 0.9604808E-14 GRAD(Rho)z 0.1279655E-13 Laplacian 0.5093002E+00 (-1/4)Del**2(Rho)) -0.1273250E+00 Diamond 0.7894248E+00 Metallicity 0.3981622E+01 Ellipticity 0.1752356E-01 Gb(Abramov) 0.1693767E+00 Vb(Abramov) -0.2114284E+00 Hb(Abramov) -0.4205168E-01 Ex_ueg -0.4399347E-01 Ec_ueg -0.6587374E-02 Delta_ex -0.5181650E-01 Delta_ec 0.1351389E-01 Delta_et -0.1736634E+00 Pxc 0.6678454E+01 Qxc -0.3834315E+01 3,-1 120 3 -1 -3.107495 3.384561 0.140408 Rho 0.2365121E+00 |GRAD(Rho)| 0.2342362E-13 GRAD(Rho)x 0.5257947E-14 GRAD(Rho)y 0.1894313E-13 GRAD(Rho)z -0.1273490E-13 Laplacian 0.8599508E+00 (-1/4)Del**2(Rho)) -0.2149877E+00 Diamond 0.2982963E+01 Metallicity 0.7248173E+01 Ellipticity 0.2335707E-02 Gb(Abramov) 0.4030365E+00 Vb(Abramov) -0.5910852E+00 Hb(Abramov) -0.1880488E+00 Ex_ueg -0.1080247E+00 Ec_ueg -0.1419834E-01 Delta_ex -0.1034745E+00 Delta_ec 0.1902784E-01 Delta_et -0.2632065E+00 Pxc 0.7608260E+01 Qxc -0.5438058E+01 3,-1 121 3 -1 0.546951 -0.467949 0.459102 Rho 0.1630358E+00 |GRAD(Rho)| 0.5040355E-15 GRAD(Rho)x -0.2223057E-15 GRAD(Rho)y 0.2181131E-15 GRAD(Rho)z -0.3963062E-15 Laplacian 0.6834235E+00 (-1/4)Del**2(Rho)) -0.1708559E+00 Diamond 0.1767893E+01 Metallicity 0.4906009E+01 Ellipticity 0.3251111E-01 Gb(Abramov) 0.2536073E+00 Vb(Abramov) -0.3363587E+00 Hb(Abramov) -0.8275144E-01 Ex_ueg -0.6578029E-01 Ec_ueg -0.9283150E-02 Delta_ex -0.7703452E-01 Delta_ec 0.2075446E-01 Delta_et -0.2891445E+00 Pxc 0.7085987E+01 Qxc -0.3711710E+01 3,-1 122 3 -1 3.426440 0.154632 -2.977046 Rho 0.2388029E+00 |GRAD(Rho)| 0.5794901E-15 GRAD(Rho)x -0.3986069E-15 GRAD(Rho)y 0.1472618E-15 GRAD(Rho)z 0.3939991E-15 Laplacian 0.8559660E+00 (-1/4)Del**2(Rho)) -0.2139915E+00 Diamond 0.3015907E+01 Metallicity 0.7399848E+01 Ellipticity 0.5219280E-02 Gb(Abramov) 0.4065784E+00 Vb(Abramov) -0.5991653E+00 Hb(Abramov) -0.1925869E+00 Ex_ueg -0.1094220E+00 Ec_ueg -0.1435640E-01 Delta_ex -0.1033194E+00 Delta_ec 0.1900175E-01 Delta_et -0.2634456E+00 Pxc 0.7621825E+01 Qxc -0.5437364E+01 3,-1 123 3 -1 2.875489 -3.210895 -0.139162 Rho 0.2328759E+00 |GRAD(Rho)| 0.2091414E-14 GRAD(Rho)x 0.1187093E-14 GRAD(Rho)y 0.3135513E-15 GRAD(Rho)z -0.1693077E-14 Laplacian 0.8623822E+00 (-1/4)Del**2(Rho)) -0.2155956E+00 Diamond 0.2940104E+01 Metallicity 0.7043487E+01 Ellipticity 0.2839544E-01 Gb(Abramov) 0.3968211E+00 Vb(Abramov) -0.5780467E+00 Hb(Abramov) -0.1812256E+00 Ex_ueg -0.1058160E+00 Ec_ueg -0.1394804E-01 Delta_ex -0.1033708E+00 Delta_ec 0.1920792E-01 Delta_et -0.2657049E+00 Pxc 0.7586441E+01 Qxc -0.5381677E+01 3,-1 124 3 -1 0.207980 -3.031088 3.569032 Rho 0.2390073E+00 |GRAD(Rho)| 0.8224099E-14 GRAD(Rho)x -0.3669916E-14 GRAD(Rho)y -0.4643096E-15 GRAD(Rho)z 0.7345199E-14 Laplacian 0.8645893E+00 (-1/4)Del**2(Rho)) -0.2161473E+00 Diamond 0.3043777E+01 Metallicity 0.7336492E+01 Ellipticity 0.1595648E-02 Gb(Abramov) 0.4083921E+00 Vb(Abramov) -0.6006368E+00 Hb(Abramov) -0.1922447E+00 Ex_ueg -0.1095468E+00 Ec_ueg -0.1437052E-01 Delta_ex -0.1043533E+00 Delta_ec 0.1913434E-01 Delta_et -0.2650559E+00 Pxc 0.7623028E+01 Qxc -0.5453720E+01 3,-1 125 3 -1 -3.565852 -1.389521 0.994728 Rho 0.3321906E+00 |GRAD(Rho)| 0.8905345E-11 GRAD(Rho)x 0.6259658E-11 GRAD(Rho)y 0.6290473E-11 GRAD(Rho)z 0.7428313E-12 Laplacian -0.1727988E+01 (-1/4)Del**2(Rho)) 0.4319970E+00 Diamond 0.6173515E+01 Metallicity -0.6354060E+01 Ellipticity 0.2598101E-02 Gb(Abramov) 0.1694912E+00 Vb(Abramov) -0.7709793E+00 Hb(Abramov) -0.6014882E+00 Ex_ueg -0.1699162E+00 Ec_ueg -0.2104565E-01 Delta_ex 0.1751118E+00 Delta_ec 0.5941219E-01 Delta_et -0.1435390E+01 Pxc 0.8073699E+01 Qxc 0.2947406E+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 94 46 93 79 124 123 74 88 105 119 92 87 90 76 48 54 107 99 57 113 81 80 77 85 108 95 101 84 102 120 69 70 96 104 112 111 86 117 118 110 82 65 64 60 109 116 62 115 122 103 61 121 45 73 106 100 125 114 56 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 15 16 17 18 26 13 24 33 39 41 5 14 15 23 25 26 34 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 36 36 36 42 20 40 2.465183 1.901244 1.794047 1.870860 1.717743 1.728565 2.786679 2.201845 1.727737 1.969603 1.719137 2.077273 2.414185 1.717561 1.812899 1.899728 2.025588 2.157745 2.237112 2.040550 1.728085 2.296874 2.036051 1.727146 2.411546 2.179087 1.953025 2.068018 1.734493 1.721737 2.426463 1.905570 1.841375 1.810793 2.321566 1.939797 1.954920 2.099620 1.903029 1.709064 2.488379 1.726977 1.806615 2.140298 1.803749 2.167062 2.504576 1.847618 1.718351 1.842206 1.850305 1.772131 3.039693 1.627707 1.791475 1.737657 0.982534 3.239913 3.089663 2.465394 1.901489 1.794331 1.871454 1.717765 1.728599 2.819226 2.202362 1.727810 1.970029 1.719204 2.078301 2.414810 1.717580 1.813393 1.900184 2.026294 2.158875 2.237885 2.040683 1.728108 2.297601 2.036887 1.727178 2.411860 2.179464 1.953546 2.068944 1.734545 1.721757 2.426605 1.905804 1.841828 1.811045 2.321973 1.940508 1.955182 2.100498 1.903943 1.709086 2.488646 1.727004 1.806873 2.140884 1.804122 2.168203 2.505073 1.847667 1.718370 1.842649 1.850788 1.772187 3.055661 1.627762 1.791731 1.737695 0.982802 3.257840 3.109675 28 28 23 24 20 21 31 27 22 23 23 25 27 26 23 23 25 25 27 27 23 27 25 24 27 28 23 25 22 20 27 23 22 23 27 24 23 25 25 21 29 25 24 25 22 25 29 22 20 22 23 21 33 20 22 21 19 35 33 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O V O O O O O H 2.4116 -0.6700 2.2310 2.3684 2.2770 2.2819 2.4196 -0.6784 -0.6732 2.3930 2.3047 2.4298 -1.1451 -0.7017 -1.1426 -1.1461 -0.6726 -0.9496 -0.6944 -0.8980 -0.6561 -0.8705 -0.6644 -0.9300 -0.9540 -0.6504 -0.9124 -0.6442 -0.8512 -0.6693 -0.9112 -0.8828 -0.8547 -0.9081 -0.8846 1.9626 -0.6389 -0.8742 -0.9050 -0.6712 -0.6593 0.2841 1.8903 1.9821 1.9909 1.9272 1.9844 1.9798 1.8808 1.9812 1.9846 1.9368 1.9447 1.8799 1.9519 2.0053 1.9564 1.9572 1.8948 1.9402 1.9810 1.9560 1.9873 1.9570 1.9842 1.9380 1.9361 1.9864 1.9428 1.9837 1.9669 1.9878 1.9566 1.9583 1.9685 1.9552 1.9573 1.9092 1.9900 1.9655 1.9548 1.9838 1.9875 0.6114 6.0841 4.6538 6.0901 6.0715 6.0742 6.0724 6.0850 4.6629 4.6533 6.0775 6.0760 6.0943 5.1653 4.6644 5.1561 5.1588 4.7453 4.9837 4.6793 4.9138 4.6328 4.8843 4.6457 4.9679 4.9941 4.6276 4.9425 4.6256 4.8545 4.6457 4.9235 4.8929 4.8513 4.9223 4.8989 6.0844 4.6109 4.8762 4.9198 4.6533 4.6358 0.1045 3.6140 0.0341 3.6879 3.6329 3.6644 3.6659 3.6146 0.0343 0.0352 3.5926 3.6746 3.5960 0.0279 0.0319 0.0302 0.0301 0.0326 0.0258 0.0341 0.0282 0.0360 0.0292 0.0345 0.0241 0.0238 0.0363 0.0271 0.0349 0.0298 0.0358 0.0310 0.0315 0.0349 0.0307 0.0284 3.0438 0.0380 0.0325 0.0304 0.0341 0.0360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O V O O O O O H 3.126607 -0.938752 3.096401 3.161795 3.136960 3.152080 3.126366 -0.944839 -0.943999 3.183147 3.133780 3.127628 -1.192992 -0.829493 -1.195148 -1.170479 -0.647271 -1.211066 -0.961067 -1.164256 -0.917054 -1.132584 -0.936114 -1.200515 -1.220272 -0.925798 -1.176182 -0.926260 -1.112229 -0.936123 -1.146935 -1.129694 -1.103099 -1.154601 -1.122218 2.013639 -0.891072 -1.117335 -1.148067 -0.949601 -0.926221 0.112928 2.358956 -0.686348 2.328191 2.384948 2.360328 2.363002 2.358843 -0.696491 -0.682975 2.358561 2.356371 2.359822 -0.931020 -0.673318 -0.946886 -0.914991 -0.778153 -0.953353 -0.699214 -0.925239 -0.649817 -0.887447 -0.693751 -0.927549 -0.957304 -0.670540 -0.905148 -0.688991 -0.897817 -0.670291 -0.916486 -0.897849 -0.861569 -0.924298 -0.887714 1.519684 -0.618149 -0.893077 -0.920071 -0.726582 -0.661279 0.395013 2.408056 -0.660668 2.406889 2.448329 2.448972 2.443354 2.389038 -0.680594 -0.649804 2.510182 2.409909 2.392359 -0.923653 -0.661895 -0.911857 -0.906497 -0.723018 -1.048285 -0.667819 -0.994680 -0.606220 -0.946368 -0.678462 -1.078936 -1.075861 -0.670567 -0.991192 -0.707208 -0.951186 -0.634166 -0.955655 -0.943746 -0.867441 -0.984426 -0.972504 1.537978 -0.595009 -0.917538 -0.974871 -0.733218 -0.624282 0.342559 -13.19735558 -8.93044005 -2.48282657 16.12722486 8.64770246 16.98376121 -12.53108025 -6.91259855 2.27798584 -1.73510391 -257.3739 326.0460 -157.2818 -252.0974 -5.5764 -346.2836 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 Mar10-2024 14:47:04 Nodes: 1 Procs: 1 0 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Mar10-2024 14:47:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Mar10-2024 14:47:06 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 14:47:07 Nodes: 1 Procs: 1 Mar10-2024 14:47:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 14:47:08 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -12.63081745 -12.71170190 -12.71719676 -12.72086372 -12.72178642 -12.72286537 -12.72305166 -12.72334645 -12.72342571 -12.72349925 -12.72365265 -12.72367589 -12.72370166 -12.72377507 -12.72378526 -12.72381938 -12.72383599 -12.72386304 -12.72387780 -12.72388409 -12.72388118 -12.72386595 -12.72385525 -12.72384188 -12.72383033 -12.72382137 -12.72383310 -12.72385266 -12.72385444 -12.72385613 -12.72385535 -12.72384478 -12.72378512 -12.72388627 -12.72404377 -12.72427968 -12.72412509 -12.72453894 -12.72480954 -12.72486931 -12.72508259 -12.72516512 -12.72515949 -12.72524561 -12.72535343 -12.72540235 -12.72547328 -12.72550449 -12.72556309 -12.72560521 -12.72563604 -12.72566695 -12.72568848 -12.72570655 -12.72571287 -12.72570077 -12.72568712 GEOMETRY CONVERGED