ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.00 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 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.02 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.03 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 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.26 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 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 22:22:32 Nodes: 1 Procs: 1 Apr25-2024 22:22:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:34 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 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 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 22:22:32 Nodes: 1 Procs: 1 Apr25-2024 22:22:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 22:22:34 Nodes: 1 Procs: 1 Apr25-2024 22:22:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 22:22:35 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2002.8268999999977 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2.136724 3.398981 1.816353 Rho 0.4361416E+07 3,-3 38 3 -3 2.077559 0.482018 3.493742 Rho 0.4361414E+07 3,-3 39 3 -3 1.255253 -2.278765 -1.180955 Rho 0.4361414E+07 3,-3 40 3 -3 -2.264266 1.020478 -2.086164 Rho 0.4361415E+07 3,-3 41 3 -3 -0.084300 0.459010 0.762957 Rho 0.1943351E+04 3,-3 42 3 -3 -2.274819 4.073116 1.194552 Rho 0.4566423E+00 3,-3 43 3 -3 0.155576 0.489628 5.093012 Rho 0.4566006E+00 3,-3 44 3 +1 -1.450095 0.300060 -0.103723 Rho 0.1318723E-01 |GRAD(Rho)| 0.1945181E-16 GRAD(Rho)x -0.1307854E-16 GRAD(Rho)y -0.8182878E-17 GRAD(Rho)z 0.1184759E-16 Laplacian 0.5354036E-01 (-1/4)Del**2(Rho)) -0.1338509E-01 Diamond 0.2322484E-02 Metallicity 0.9473739E+00 Ellipticity -0.1457982E+01 Gb(Abramov) 0.1103684E-01 Vb(Abramov) -0.8688591E-02 Hb(Abramov) 0.2348249E-02 Ex_ueg -0.2301036E-02 Ec_ueg -0.5146495E-03 Delta_ex -0.2667868E-02 Delta_ec 0.6406118E-03 Delta_et -0.4954663E-02 Pxc 0.4471073E+01 Qxc -0.4164562E+01 3,+1 45 3 -1 -1.876612 -0.499281 1.247870 Rho 0.1159962E+00 |GRAD(Rho)| 0.1353016E-13 GRAD(Rho)x 0.2478073E-14 GRAD(Rho)y 0.1130228E-13 GRAD(Rho)z -0.7013057E-14 Laplacian 0.4597390E+00 (-1/4)Del**2(Rho)) -0.1149348E+00 Diamond 0.6632619E+00 Metallicity 0.4135308E+01 Ellipticity 0.2144149E-01 Gb(Abramov) 0.1558383E+00 Vb(Abramov) -0.1967418E+00 Hb(Abramov) -0.4090352E-01 Ex_ueg -0.4178078E-01 Ec_ueg -0.6303840E-02 Delta_ex -0.4610683E-01 Delta_ec 0.1188522E-01 Delta_et -0.1510371E+00 Pxc 0.6627831E+01 Qxc -0.3879342E+01 3,-1 46 3 +1 1.300040 1.184206 -0.181150 Rho 0.8968512E-02 |GRAD(Rho)| 0.2159566E-16 GRAD(Rho)x -0.1024560E-16 GRAD(Rho)y -0.1546624E-16 GRAD(Rho)z -0.1105422E-16 Laplacian 0.3450722E-01 (-1/4)Del**2(Rho)) -0.8626804E-02 Diamond 0.9340679E-03 Metallicity 0.7731027E+00 Ellipticity -0.1426791E+01 Gb(Abramov) 0.6862770E-02 Vb(Abramov) -0.5098737E-02 Hb(Abramov) 0.1764034E-02 Ex_ueg -0.1376192E-02 Ec_ueg -0.3214983E-03 Delta_ex -0.1574649E-02 Delta_ec 0.4522910E-03 Delta_et -0.3151554E-02 Pxc 0.4280556E+01 Qxc -0.3481495E+01 3,+1 47 3 +1 -1.357193 1.811414 0.985483 Rho 0.6469608E-02 |GRAD(Rho)| 0.2510704E-16 GRAD(Rho)x 0.1332049E-16 GRAD(Rho)y 0.2097584E-16 GRAD(Rho)z 0.3597502E-17 Laplacian 0.2701788E-01 (-1/4)Del**2(Rho)) -0.6754469E-02 Diamond 0.8610366E-03 Metallicity 0.5729173E+00 Ellipticity -0.2924693E+01 Gb(Abramov) 0.5147938E-02 Vb(Abramov) -0.3541407E-02 Hb(Abramov) 0.1606531E-02 Ex_ueg -0.8903396E-03 Ec_ueg -0.2106941E-03 Delta_ex -0.1393311E-02 Delta_ec 0.8153718E-03 Delta_et -0.4797220E-02 Pxc 0.4225745E+01 Qxc -0.1708804E+01 3,+1 48 3 -1 -1.500718 3.183936 -1.219291 Rho 0.1121198E+00 |GRAD(Rho)| 0.2560243E-15 GRAD(Rho)x -0.2190224E-15 GRAD(Rho)y -0.7039183E-16 GRAD(Rho)z -0.1123505E-15 Laplacian 0.4353869E+00 (-1/4)Del**2(Rho)) -0.1088467E+00 Diamond 0.6291701E+00 Metallicity 0.4126121E+01 Ellipticity 0.3297199E-02 Gb(Abramov) 0.1474169E+00 Vb(Abramov) -0.1859872E+00 Hb(Abramov) -0.3857022E-01 Ex_ueg -0.3992961E-01 Ec_ueg -0.6064904E-02 Delta_ex -0.4369593E-01 Delta_ec 0.1203291E-01 Delta_et -0.1530746E+00 Pxc 0.6583717E+01 Qxc -0.3631369E+01 3,-1 49 3 +1 0.513484 2.240145 0.500226 Rho 0.9009723E-02 |GRAD(Rho)| 0.1046756E-10 GRAD(Rho)x 0.6611460E-11 GRAD(Rho)y 0.6359361E-11 GRAD(Rho)z 0.5041513E-11 Laplacian 0.3776718E-01 (-1/4)Del**2(Rho)) -0.9441794E-02 Diamond 0.1056514E-02 Metallicity 0.7117886E+00 Ellipticity -0.1369239E+01 Gb(Abramov) 0.7414623E-02 Vb(Abramov) -0.5387452E-02 Hb(Abramov) 0.2027171E-02 Ex_ueg -0.1384630E-02 Ec_ueg -0.3233493E-03 Delta_ex -0.1737208E-02 Delta_ec 0.5160268E-03 Delta_et -0.3581758E-02 Pxc 0.4282148E+01 Qxc -0.3366507E+01 3,+1 50 3 -1 -1.278336 3.467905 0.145290 Rho 0.1534249E+00 |GRAD(Rho)| 0.1468483E-15 GRAD(Rho)x -0.6923986E-16 GRAD(Rho)y -0.2265983E-16 GRAD(Rho)z 0.1275022E-15 Laplacian 0.5857905E+00 (-1/4)Del**2(Rho)) -0.1464476E+00 Diamond 0.1249926E+01 Metallicity 0.5172460E+01 Ellipticity 0.1243993E+00 Gb(Abramov) 0.2238808E+00 Vb(Abramov) -0.3013140E+00 Hb(Abramov) -0.7743321E-01 Ex_ueg -0.6066145E-01 Ec_ueg -0.8663115E-02 Delta_ex -0.6355083E-01 Delta_ec 0.1530053E-01 Delta_et -0.2055538E+00 Pxc 0.7002268E+01 Qxc -0.4153506E+01 3,-1 51 3 -1 -0.089209 3.327113 -1.451922 Rho 0.1485310E+00 |GRAD(Rho)| 0.3163693E-15 GRAD(Rho)x -0.1490100E-15 GRAD(Rho)y 0.9986180E-16 GRAD(Rho)z 0.2606015E-15 Laplacian 0.5775089E+00 (-1/4)Del**2(Rho)) -0.1443772E+00 Diamond 0.1166531E+01 Metallicity 0.4970687E+01 Ellipticity 0.4961439E-01 Gb(Abramov) 0.2158605E+00 Vb(Abramov) -0.2873437E+00 Hb(Abramov) -0.7148325E-01 Ex_ueg -0.5809533E-01 Ec_ueg -0.8349544E-02 Delta_ex -0.6196980E-01 Delta_ec 0.1486806E-01 Delta_et -0.1980589E+00 Pxc 0.6957905E+01 Qxc -0.4167982E+01 3,-1 52 3 +3 1.305867 2.216382 -0.128208 Rho 0.4698695E-02 |GRAD(Rho)| 0.2397163E-15 GRAD(Rho)x -0.3341346E-16 GRAD(Rho)y 0.1170126E-15 GRAD(Rho)z -0.2065321E-15 Laplacian 0.1932602E-01 (-1/4)Del**2(Rho)) -0.4831505E-02 Diamond 0.1886746E-03 Metallicity 0.4700018E+00 Ellipticity -0.1971212E+00 Gb(Abramov) 0.3599473E-02 Vb(Abramov) -0.2367440E-02 Hb(Abramov) 0.1232032E-02 Ex_ueg -0.5812390E-03 Ec_ueg -0.1339696E-03 Delta_ex -0.7215939E-03 Delta_ec 0.2017062E-03 Delta_et -0.1240704E-02 Pxc 0.4338590E+01 Qxc -0.3577450E+01 3,+3 53 3 -1 0.116835 3.705775 -0.037785 Rho 0.1392704E+00 |GRAD(Rho)| 0.1232724E-14 GRAD(Rho)x -0.1049779E-14 GRAD(Rho)y 0.7590601E-16 GRAD(Rho)z -0.6417257E-15 Laplacian 0.5922730E+00 (-1/4)Del**2(Rho)) -0.1480683E+00 Diamond 0.1118345E+01 Metallicity 0.4353675E+01 Ellipticity 0.3031217E-01 Gb(Abramov) 0.2061523E+00 Vb(Abramov) -0.2642364E+00 Hb(Abramov) -0.5808408E-01 Ex_ueg -0.5331673E-01 Ec_ueg -0.7760244E-02 Delta_ex -0.6268546E-01 Delta_ec 0.1570598E-01 Delta_et -0.2076652E+00 Pxc 0.6870497E+01 Qxc -0.3991185E+01 3,-1 54 3 +1 0.118502 2.127825 -1.415272 Rho 0.3436749E-01 |GRAD(Rho)| 0.1305071E-16 GRAD(Rho)x -0.8123416E-17 GRAD(Rho)y 0.7215779E-17 GRAD(Rho)z -0.7229357E-17 Laplacian 0.1421428E+00 (-1/4)Del**2(Rho)) -0.3553569E-01 Diamond 0.2912091E-01 Metallicity 0.1761171E+01 Ellipticity -0.6685532E+01 Gb(Abramov) 0.3412120E-01 Vb(Abramov) -0.3270670E-01 Hb(Abramov) 0.1414495E-02 Ex_ueg -0.8252436E-02 Ec_ueg -0.1571010E-02 Delta_ex -0.9653933E-02 Delta_ec 0.2449575E-02 Delta_et -0.2332213E-01 Pxc 0.5252948E+01 Qxc -0.3941065E+01 3,+1 55 3 -1 0.688751 -1.658183 -0.406449 Rho 0.7859378E-01 |GRAD(Rho)| 0.3111426E-14 GRAD(Rho)x -0.2686777E-14 GRAD(Rho)y -0.1218775E-14 GRAD(Rho)z -0.9883282E-15 Laplacian 0.3166473E+00 (-1/4)Del**2(Rho)) -0.7916183E-01 Diamond 0.2913680E+00 Metallicity 0.3138227E+01 Ellipticity 0.3460919E-01 Gb(Abramov) 0.9417918E-01 Vb(Abramov) -0.1091965E+00 Hb(Abramov) -0.1501735E-01 Ex_ueg -0.2486390E-01 Ec_ueg -0.4047770E-02 Delta_ex -0.2913213E-01 Delta_ec 0.9170136E-02 Delta_et -0.1081318E+00 Pxc 0.6142617E+01 Qxc -0.3176848E+01 3,-1 56 3 +1 0.656255 -2.222653 0.651736 Rho 0.3124262E-01 |GRAD(Rho)| 0.1505785E-15 GRAD(Rho)x 0.1333488E-15 GRAD(Rho)y -0.4280916E-16 GRAD(Rho)z -0.5531130E-16 Laplacian 0.1274158E+00 (-1/4)Del**2(Rho)) -0.3185394E-01 Diamond 0.2114136E-01 Metallicity 0.1676109E+01 Ellipticity -0.3230401E+01 Gb(Abramov) 0.3013441E-01 Vb(Abramov) -0.2841488E-01 Hb(Abramov) 0.1719532E-02 Ex_ueg -0.7267443E-02 Ec_ueg -0.1407879E-02 Delta_ex -0.8292071E-02 Delta_ec 0.1944041E-02 Delta_et -0.1811451E-01 Pxc 0.5161978E+01 Qxc -0.4265379E+01 3,+1 57 3 -1 0.351348 -1.870763 1.200021 Rho 0.4414839E-01 |GRAD(Rho)| 0.9143771E-15 GRAD(Rho)x 0.3553967E-15 GRAD(Rho)y -0.8045778E-15 GRAD(Rho)z -0.2498667E-15 Laplacian 0.1727751E+00 (-1/4)Del**2(Rho)) -0.4319376E-01 Diamond 0.7232163E-01 Metallicity 0.2199498E+01 Ellipticity 0.5537132E-01 Gb(Abramov) 0.4462994E-01 Vb(Abramov) -0.4606612E-01 Hb(Abramov) -0.1436176E-02 Ex_ueg -0.1152404E-01 Ec_ueg -0.2094067E-02 Delta_ex -0.1370186E-01 Delta_ec 0.5004737E-02 Delta_et -0.5104319E-01 Pxc 0.5503187E+01 Qxc -0.2737778E+01 3,-1 58 3 +1 0.900277 -0.521246 1.739003 Rho 0.9975071E-02 |GRAD(Rho)| 0.1825400E-16 GRAD(Rho)x 0.1290497E-16 GRAD(Rho)y -0.4012316E-17 GRAD(Rho)z 0.1227075E-16 Laplacian 0.3785537E-01 (-1/4)Del**2(Rho)) -0.9463841E-02 Diamond 0.1215598E-02 Metallicity 0.8414192E+00 Ellipticity -0.1522128E+01 Gb(Abramov) 0.7636404E-02 Vb(Abramov) -0.5808966E-02 Hb(Abramov) 0.1827438E-02 Ex_ueg -0.1585890E-02 Ec_ueg -0.3669172E-03 Delta_ex -0.1786875E-02 Delta_ec 0.5163909E-03 Delta_et -0.3678586E-02 Pxc 0.4322202E+01 Qxc -0.3460314E+01 3,+1 59 3 +1 -0.831298 -2.364646 -0.573235 Rho 0.5308346E-02 |GRAD(Rho)| 0.1071705E-16 GRAD(Rho)x -0.1058287E-16 GRAD(Rho)y -0.1477891E-17 GRAD(Rho)z 0.8209089E-18 Laplacian 0.2052805E-01 (-1/4)Del**2(Rho)) -0.5132013E-02 Diamond 0.3249382E-03 Metallicity 0.5422473E+00 Ellipticity -0.1409109E+01 Gb(Abramov) 0.3885146E-02 Vb(Abramov) -0.2638278E-02 Hb(Abramov) 0.1246868E-02 Ex_ueg -0.6839074E-03 Ec_ueg -0.1602062E-03 Delta_ex -0.8663104E-03 Delta_ec 0.3496246E-03 Delta_et -0.2052311E-02 Pxc 0.4268920E+01 Qxc -0.2477830E+01 3,+1 60 3 -1 1.245379 -2.838418 -0.265119 Rho 0.1113381E+00 |GRAD(Rho)| 0.4883576E-15 GRAD(Rho)x 0.1209701E-16 GRAD(Rho)y 0.2232847E-15 GRAD(Rho)z -0.4341552E-15 Laplacian 0.4340838E+00 (-1/4)Del**2(Rho)) -0.1085209E+00 Diamond 0.6285857E+00 Metallicity 0.4090530E+01 Ellipticity 0.3115495E-01 Gb(Abramov) 0.1463320E+00 Vb(Abramov) -0.1841430E+00 Hb(Abramov) -0.3781105E-01 Ex_ueg -0.3955885E-01 Ec_ueg -0.6016852E-02 Delta_ex -0.4359071E-01 Delta_ec 0.1218954E-01 Delta_et -0.1551138E+00 Pxc 0.6574677E+01 Qxc -0.3576075E+01 3,-1 61 3 +1 1.867367 -1.282067 1.188047 Rho 0.5661518E-02 |GRAD(Rho)| 0.4559579E-17 GRAD(Rho)x 0.1855710E-17 GRAD(Rho)y -0.1302042E-17 GRAD(Rho)z 0.3956107E-17 Laplacian 0.2220324E-01 (-1/4)Del**2(Rho)) -0.5550809E-02 Diamond 0.4431797E-03 Metallicity 0.5581510E+00 Ellipticity -0.1517886E+01 Gb(Abramov) 0.4216904E-02 Vb(Abramov) -0.2882999E-02 Hb(Abramov) 0.1333905E-02 Ex_ueg -0.7452390E-03 Ec_ueg -0.1754908E-03 Delta_ex -0.9981720E-03 Delta_ec 0.4620806E-03 Delta_et -0.2699118E-02 Pxc 0.4246600E+01 Qxc -0.2160169E+01 3,+1 62 3 -1 1.101270 -1.966892 2.514571 Rho 0.1574195E+00 |GRAD(Rho)| 0.2079051E-11 GRAD(Rho)x 0.1132025E-11 GRAD(Rho)y 0.1527887E-11 GRAD(Rho)z 0.8405568E-12 Laplacian 0.6582695E+00 (-1/4)Del**2(Rho)) -0.1645674E+00 Diamond 0.1391205E+01 Metallicity 0.4804414E+01 Ellipticity 0.1741431E-01 Gb(Abramov) 0.2414866E+00 Vb(Abramov) -0.3184058E+00 Hb(Abramov) -0.7691919E-01 Ex_ueg -0.6277642E-01 Ec_ueg -0.8920151E-02 Delta_ex -0.7132924E-01 Delta_ec 0.1612747E-01 Delta_et -0.2151668E+00 Pxc 0.7037597E+01 Qxc -0.4422841E+01 3,-1 63 3 -1 1.255023 -1.386411 -1.698175 Rho 0.1374440E+00 |GRAD(Rho)| 0.1190305E-15 GRAD(Rho)x 0.9040091E-19 GRAD(Rho)y -0.1174733E-15 GRAD(Rho)z 0.1919038E-16 Laplacian 0.5778445E+00 (-1/4)Del**2(Rho)) -0.1444611E+00 Diamond 0.1076405E+01 Metallicity 0.4365276E+01 Ellipticity 0.1324383E-01 Gb(Abramov) 0.2014095E+00 Vb(Abramov) -0.2583579E+00 Hb(Abramov) -0.5694840E-01 Ex_ueg -0.5238650E-01 Ec_ueg -0.7644659E-02 Delta_ex -0.6099112E-01 Delta_ec 0.1542137E-01 Delta_et -0.2035740E+00 Pxc 0.6852693E+01 Qxc -0.3954974E+01 3,-1 64 3 +1 2.189470 -0.070087 -1.083786 Rho 0.1076942E-01 |GRAD(Rho)| 0.1249123E-16 GRAD(Rho)x -0.8153252E-17 GRAD(Rho)y -0.8631014E-17 GRAD(Rho)z -0.3880845E-17 Laplacian 0.5140532E-01 (-1/4)Del**2(Rho)) -0.1285133E-01 Diamond 0.1860602E-02 Metallicity 0.7040314E+00 Ellipticity -0.1319210E+01 Gb(Abramov) 0.1007551E-01 Vb(Abramov) -0.7299690E-02 Hb(Abramov) 0.2775820E-02 Ex_ueg -0.1756472E-02 Ec_ueg -0.4030632E-03 Delta_ex -0.2484247E-02 Delta_ec 0.7176673E-03 Delta_et -0.5199220E-02 Pxc 0.4357809E+01 Qxc -0.3461558E+01 3,+1 65 3 +1 1.581534 -0.212926 0.488291 Rho 0.8794236E-02 |GRAD(Rho)| 0.4344555E-17 GRAD(Rho)x 0.1600528E-18 GRAD(Rho)y 0.2134363E-17 GRAD(Rho)z -0.3780745E-17 Laplacian 0.3356968E-01 (-1/4)Del**2(Rho)) -0.8392421E-02 Diamond 0.9007260E-03 Metallicity 0.7691236E+00 Ellipticity -0.1449779E+01 Gb(Abramov) 0.6670749E-02 Vb(Abramov) -0.4949077E-02 Hb(Abramov) 0.1721672E-02 Ex_ueg -0.1340652E-02 Ec_ueg -0.3136791E-03 Delta_ex -0.1531184E-02 Delta_ec 0.4525365E-03 Delta_et -0.3126877E-02 Pxc 0.4273958E+01 Qxc -0.3383559E+01 3,+1 66 3 -1 2.328513 0.896181 0.929860 Rho 0.3103747E-01 |GRAD(Rho)| 0.4876197E-16 GRAD(Rho)x -0.4378049E-16 GRAD(Rho)y 0.1559082E-16 GRAD(Rho)z 0.1476230E-16 Laplacian 0.1152894E+00 (-1/4)Del**2(Rho)) -0.2882235E-01 Diamond 0.2952238E-01 Metallicity 0.1832178E+01 Ellipticity 0.1107069E+00 Gb(Abramov) 0.2801618E-01 Vb(Abramov) -0.2721001E-01 Hb(Abramov) 0.8061686E-03 Ex_ueg -0.7203887E-02 Ec_ueg -0.1397245E-02 Delta_ex -0.8349374E-02 Delta_ec 0.3294548E-02 Delta_et -0.3055144E-01 Pxc 0.5155781E+01 Qxc -0.2534300E+01 3,-1 67 3 +1 2.296902 -0.869507 1.479500 Rho 0.5819065E-02 |GRAD(Rho)| 0.1048085E-15 GRAD(Rho)x 0.5806885E-16 GRAD(Rho)y 0.8485661E-16 GRAD(Rho)z 0.2030229E-16 Laplacian 0.2435120E-01 (-1/4)Del**2(Rho)) -0.6087801E-02 Diamond 0.6520716E-03 Metallicity 0.5327393E+00 Ellipticity -0.2492701E+01 Gb(Abramov) 0.4599069E-02 Vb(Abramov) -0.3110337E-02 Hb(Abramov) 0.1488732E-02 Ex_ueg -0.7730175E-03 Ec_ueg -0.1823290E-03 Delta_ex -0.1213469E-02 Delta_ec 0.7067650E-03 Delta_et -0.4040744E-02 Pxc 0.4239684E+01 Qxc -0.1716934E+01 3,+1 68 3 +3 1.779213 -0.691165 1.261824 Rho 0.5109710E-02 |GRAD(Rho)| 0.6919651E-17 GRAD(Rho)x -0.1995292E-18 GRAD(Rho)y 0.6172263E-17 GRAD(Rho)z -0.3121687E-17 Laplacian 0.2100850E-01 (-1/4)Del**2(Rho)) -0.5252125E-02 Diamond 0.2100201E-03 Metallicity 0.4972161E+00 Ellipticity -0.2984657E+00 Gb(Abramov) 0.3936657E-02 Vb(Abramov) -0.2621189E-02 Hb(Abramov) 0.1315468E-02 Ex_ueg -0.6500000E-03 Ec_ueg -0.1516371E-03 Delta_ex -0.7833354E-03 Delta_ec 0.1873786E-03 Delta_et -0.1215511E-02 Pxc 0.4286550E+01 Qxc -0.4180497E+01 3,+3 69 3 -1 2.870815 0.440187 2.823422 Rho 0.1383697E+00 |GRAD(Rho)| 0.1109450E-15 GRAD(Rho)x 0.6723409E-16 GRAD(Rho)y -0.1452746E-16 GRAD(Rho)z 0.8704788E-16 Laplacian 0.5573444E+00 (-1/4)Del**2(Rho)) -0.1393361E+00 Diamond 0.1029614E+01 Metallicity 0.4576757E+01 Ellipticity 0.5197108E-01 Gb(Abramov) 0.1991753E+00 Vb(Abramov) -0.2590145E+00 Hb(Abramov) -0.5983920E-01 Ex_ueg -0.5285747E-01 Ec_ueg -0.7703216E-02 Delta_ex -0.5873410E-01 Delta_ec 0.1451348E-01 Delta_et -0.1911243E+00 Pxc 0.6861741E+01 Qxc -0.4046865E+01 3,-1 70 3 +1 2.870026 1.742086 2.044493 Rho 0.1256202E-01 |GRAD(Rho)| 0.1071900E-16 GRAD(Rho)x -0.9839358E-17 GRAD(Rho)y 0.3698515E-17 GRAD(Rho)z 0.2098796E-17 Laplacian 0.5102050E-01 (-1/4)Del**2(Rho)) -0.1275512E-01 Diamond 0.1558797E-02 Metallicity 0.9168556E+00 Ellipticity -0.1097867E+01 Gb(Abramov) 0.1045252E-01 Vb(Abramov) -0.8149911E-02 Hb(Abramov) 0.2302607E-02 Ex_ueg -0.2156740E-02 Ec_ueg -0.4855756E-03 Delta_ex -0.2370359E-02 Delta_ec 0.3622250E-03 Delta_et -0.2971378E-02 Pxc 0.4441614E+01 Qxc -0.6543887E+01 3,+1 71 3 -1 2.530305 0.297506 4.285389 Rho 0.2554061E+00 |GRAD(Rho)| 0.3437904E-14 GRAD(Rho)x 0.5954438E-15 GRAD(Rho)y -0.2527790E-14 GRAD(Rho)z 0.2252755E-14 Laplacian 0.9782431E+00 (-1/4)Del**2(Rho)) -0.2445608E+00 Diamond 0.3687780E+01 Metallicity 0.7242442E+01 Ellipticity 0.3785703E-02 Gb(Abramov) 0.4582434E+00 Vb(Abramov) -0.6719260E+00 Hb(Abramov) -0.2136826E+00 Ex_ueg -0.1196814E+00 Ec_ueg -0.1551059E-01 Delta_ex -0.1199335E+00 Delta_ec 0.2084970E-01 Delta_et -0.2875452E+00 Pxc 0.7716111E+01 Qxc -0.5752289E+01 3,-1 72 3 +1 2.498853 0.783157 1.478084 Rho 0.2539566E-01 |GRAD(Rho)| 0.1197196E-16 GRAD(Rho)x -0.7095350E-17 GRAD(Rho)y 0.6825276E-17 GRAD(Rho)z -0.6811710E-17 Laplacian 0.9484705E-01 (-1/4)Del**2(Rho)) -0.2371176E-01 Diamond 0.1023118E-01 Metallicity 0.1594123E+01 Ellipticity -0.2157843E+01 Gb(Abramov) 0.2210775E-01 Vb(Abramov) -0.2050374E-01 Hb(Abramov) 0.1604010E-02 Ex_ueg -0.5513123E-02 Ec_ueg -0.1108656E-02 Delta_ex -0.5663754E-02 Delta_ec 0.1145234E-02 Delta_et -0.1025053E-01 Pxc 0.4972801E+01 Qxc -0.4945499E+01 3,+1 73 3 -1 -2.483187 0.370714 -1.366104 Rho 0.1710087E+00 |GRAD(Rho)| 0.4542216E-15 GRAD(Rho)x 0.1278139E-15 GRAD(Rho)y 0.2678521E-15 GRAD(Rho)z -0.3438547E-15 Laplacian 0.7209170E+00 (-1/4)Del**2(Rho)) -0.1802293E+00 Diamond 0.1680547E+01 Metallicity 0.5036070E+01 Ellipticity 0.4056531E-01 Gb(Abramov) 0.2714274E+00 Vb(Abramov) -0.3626255E+00 Hb(Abramov) -0.9119811E-01 Ex_ueg -0.7010400E-01 Ec_ueg -0.9801676E-02 Delta_ex -0.7973066E-01 Delta_ec 0.1725358E-01 Delta_et -0.2323235E+00 Pxc 0.7152246E+01 Qxc -0.4621107E+01 3,-1 74 3 -1 -2.398315 -2.147917 0.337271 Rho 0.2359051E+00 |GRAD(Rho)| 0.5702743E-08 GRAD(Rho)x -0.4673305E-10 GRAD(Rho)y -0.4734434E-08 GRAD(Rho)z -0.3178716E-08 Laplacian 0.9029488E+00 (-1/4)Del**2(Rho)) -0.2257372E+00 Diamond 0.3083139E+01 Metallicity 0.6873516E+01 Ellipticity 0.3606863E-01 Gb(Abramov) 0.4090929E+00 Vb(Abramov) -0.5924485E+00 Hb(Abramov) -0.1833557E+00 Ex_ueg -0.1076552E+00 Ec_ueg -0.1415651E-01 Delta_ex -0.1083614E+00 Delta_ec 0.1961219E-01 Delta_et -0.2696082E+00 Pxc 0.7604643E+01 Qxc -0.5525208E+01 3,-1 75 3 -1 -2.536184 -0.741126 0.013823 Rho 0.1134915E+00 |GRAD(Rho)| 0.3304652E-12 GRAD(Rho)x -0.4389743E-13 GRAD(Rho)y 0.1930105E-12 GRAD(Rho)z -0.2646266E-12 Laplacian 0.4777110E+00 (-1/4)Del**2(Rho)) -0.1194278E+00 Diamond 0.7040583E+00 Metallicity 0.3837545E+01 Ellipticity 0.1531837E-01 Gb(Abramov) 0.1560034E+00 Vb(Abramov) -0.1925790E+00 Hb(Abramov) -0.3657563E-01 Ex_ueg -0.4058225E-01 Ec_ueg -0.6149328E-02 Delta_ex -0.4813247E-01 Delta_ec 0.1325771E-01 Delta_et -0.1691728E+00 Pxc 0.6599461E+01 Qxc -0.3630527E+01 3,-1 76 3 -1 -1.767126 -1.877333 1.585485 Rho 0.1040781E+00 |GRAD(Rho)| 0.3099595E-16 GRAD(Rho)x 0.1785545E-16 GRAD(Rho)y 0.2496714E-16 GRAD(Rho)z 0.4309704E-17 Laplacian 0.4075125E+00 (-1/4)Del**2(Rho)) -0.1018781E+00 Diamond 0.5415636E+00 Metallicity 0.3894076E+01 Ellipticity 0.9857345E-02 Gb(Abramov) 0.1340389E+00 Vb(Abramov) -0.1661998E+00 Hb(Abramov) -0.3216082E-01 Ex_ueg -0.3615742E-01 Ec_ueg -0.5572743E-02 Delta_ex -0.4024287E-01 Delta_ec 0.1154404E-01 Delta_et -0.1448958E+00 Pxc 0.6488263E+01 Qxc -0.3486030E+01 3,-1 77 3 +1 -1.280266 2.077790 -1.160000 Rho 0.2796359E-01 |GRAD(Rho)| 0.7859613E-16 GRAD(Rho)x 0.4756871E-16 GRAD(Rho)y 0.5851149E-16 GRAD(Rho)z 0.2215794E-16 Laplacian 0.1047763E+00 (-1/4)Del**2(Rho)) -0.2619408E-01 Diamond 0.1484068E-01 Metallicity 0.1694356E+01 Ellipticity -0.3575235E+01 Gb(Abramov) 0.2485974E-01 Vb(Abramov) -0.2352540E-01 Hb(Abramov) 0.1334342E-02 Ex_ueg -0.6268673E-02 Ec_ueg -0.1239053E-02 Delta_ex -0.6607699E-02 Delta_ec 0.1586083E-02 Delta_et -0.1441427E-01 Pxc 0.5059244E+01 Qxc -0.4166047E+01 3,+1 78 3 -1 -0.652854 0.384556 1.119740 Rho 0.1485608E+00 |GRAD(Rho)| 0.6551617E-15 GRAD(Rho)x -0.5824793E-15 GRAD(Rho)y -0.5775767E-16 GRAD(Rho)z 0.2943108E-15 Laplacian 0.8083754E+00 (-1/4)Del**2(Rho)) -0.2020939E+00 Diamond 0.1927595E+01 Metallicity 0.3552278E+01 Ellipticity 0.2610017E-01 Gb(Abramov) 0.2543782E+00 Vb(Abramov) -0.3066625E+00 Hb(Abramov) -0.5228432E-01 Ex_ueg -0.5811086E-01 Ec_ueg -0.8351447E-02 Delta_ex -0.8971716E-01 Delta_ec 0.2611320E-01 Delta_et -0.3597815E+00 Pxc 0.6958178E+01 Qxc -0.3435701E+01 3,-1 79 3 +1 -0.145686 0.519719 2.650578 Rho 0.6333499E-02 |GRAD(Rho)| 0.1171139E-16 GRAD(Rho)x -0.9995836E-17 GRAD(Rho)y -0.3326510E-17 GRAD(Rho)z 0.5116079E-17 Laplacian 0.2684185E-01 (-1/4)Del**2(Rho)) -0.6710463E-02 Diamond 0.7303965E-03 Metallicity 0.5565962E+00 Ellipticity -0.1898180E+01 Gb(Abramov) 0.5096145E-02 Vb(Abramov) -0.3481827E-02 Hb(Abramov) 0.1614318E-02 Ex_ueg -0.8654528E-03 Ec_ueg -0.2047425E-03 Delta_ex -0.1309927E-02 Delta_ec 0.6880357E-03 Delta_et -0.4072276E-02 Pxc 0.4227030E+01 Qxc -0.1903865E+01 3,+1 80 3 -1 -0.496440 0.455140 2.852226 Rho 0.6709863E-02 |GRAD(Rho)| 0.1108103E-16 GRAD(Rho)x -0.2178569E-17 GRAD(Rho)y -0.4466511E-18 GRAD(Rho)z -0.1085557E-16 Laplacian 0.2750900E-01 (-1/4)Del**2(Rho)) -0.6877250E-02 Diamond 0.1289798E-02 Metallicity 0.5979449E+00 Ellipticity 0.5313334E+00 Gb(Abramov) 0.5270203E-02 Vb(Abramov) -0.3663155E-02 Hb(Abramov) 0.1607047E-02 Ex_ueg -0.9346951E-03 Ec_ueg -0.2212214E-03 Delta_ex -0.1660678E-02 Delta_ec 0.1243440E-02 Delta_et -0.7228824E-02 Pxc 0.4225157E+01 Qxc -0.1335551E+01 3,-1 81 3 +1 -0.479823 1.093646 -1.868024 Rho 0.2842283E-01 |GRAD(Rho)| 0.1360320E-15 GRAD(Rho)x -0.7116574E-16 GRAD(Rho)y 0.1048078E-15 GRAD(Rho)z 0.4955257E-16 Laplacian 0.1090479E+00 (-1/4)Del**2(Rho)) -0.2726197E-01 Diamond 0.1631468E-01 Metallicity 0.1672790E+01 Ellipticity -0.4013489E+01 Gb(Abramov) 0.2577524E-01 Vb(Abramov) -0.2428851E-01 Hb(Abramov) 0.1486731E-02 Ex_ueg -0.6406313E-02 Ec_ueg -0.1262546E-02 Delta_ex -0.6955153E-02 Delta_ec 0.1735308E-02 Delta_et -0.1581644E-01 Pxc 0.5074124E+01 Qxc -0.4008021E+01 3,+1 82 3 -1 -1.287620 1.174379 -1.312291 Rho 0.4541977E-01 |GRAD(Rho)| 0.1647307E-16 GRAD(Rho)x -0.1477480E-16 GRAD(Rho)y -0.2486624E-17 GRAD(Rho)z 0.6847203E-17 Laplacian 0.1747579E+00 (-1/4)Del**2(Rho)) -0.4368947E-01 Diamond 0.7419148E-01 Metallicity 0.2279911E+01 Ellipticity 0.1656179E-01 Gb(Abramov) 0.4572767E-01 Vb(Abramov) -0.4776586E-01 Hb(Abramov) -0.2038196E-02 Ex_ueg -0.1196864E-01 Ec_ueg -0.2163305E-02 Delta_ex -0.1386818E-01 Delta_ec 0.4900168E-02 Delta_et -0.5031769E-01 Pxc 0.5532574E+01 Qxc -0.2830143E+01 3,-1 83 3 -1 -1.505940 1.808195 1.143602 Rho 0.6524392E-02 |GRAD(Rho)| 0.9992703E-18 GRAD(Rho)x -0.3330622E-18 GRAD(Rho)y 0.8900281E-18 GRAD(Rho)z 0.3089670E-18 Laplacian 0.2672033E-01 (-1/4)Del**2(Rho)) -0.6680084E-02 Diamond 0.1112376E-02 Metallicity 0.5874957E+00 Ellipticity 0.1559120E+01 Gb(Abramov) 0.5107476E-02 Vb(Abramov) -0.3534868E-02 Hb(Abramov) 0.1572608E-02 Ex_ueg -0.9004062E-03 Ec_ueg -0.2130921E-03 Delta_ex -0.1543846E-02 Delta_ec 0.1098331E-02 Delta_et -0.6359854E-02 Pxc 0.4225431E+01 Qxc -0.1405629E+01 3,-1 84 3 -1 0.747744 2.230414 -2.249402 Rho 0.1321019E+00 |GRAD(Rho)| 0.1880014E-12 GRAD(Rho)x 0.1007328E-12 GRAD(Rho)y -0.1577068E-12 GRAD(Rho)z -0.1805520E-13 Laplacian 0.5149567E+00 (-1/4)Del**2(Rho)) -0.1287392E+00 Diamond 0.9034146E+00 Metallicity 0.4585190E+01 Ellipticity 0.3473795E-01 Gb(Abramov) 0.1842084E+00 Vb(Abramov) -0.2396776E+00 Hb(Abramov) -0.5546920E-01 Ex_ueg -0.4968938E-01 Ec_ueg -0.7307819E-02 Delta_ex -0.5370459E-01 Delta_ec 0.1363678E-01 Delta_et -0.1784179E+00 Pxc 0.6799482E+01 Qxc -0.3938215E+01 3,-1 85 3 +1 1.455053 2.566315 -0.451290 Rho 0.5062894E-02 |GRAD(Rho)| 0.3185926E-16 GRAD(Rho)x -0.2278387E-16 GRAD(Rho)y -0.5784643E-18 GRAD(Rho)z -0.2226146E-16 Laplacian 0.2081788E-01 (-1/4)Del**2(Rho)) -0.5204469E-02 Diamond 0.4494682E-03 Metallicity 0.4941302E+00 Ellipticity -0.2111434E+01 Gb(Abramov) 0.3898260E-02 Vb(Abramov) -0.2592051E-02 Hb(Abramov) 0.1306209E-02 Ex_ueg -0.6420716E-03 Ec_ueg -0.1496204E-03 Delta_ex -0.9971509E-03 Delta_ec 0.5834183E-03 Delta_et -0.3209484E-02 Pxc 0.4291338E+01 Qxc -0.1709153E+01 3,+1 86 3 -1 2.100871 -1.588475 -0.587405 Rho 0.4715159E-01 |GRAD(Rho)| 0.2606913E-14 GRAD(Rho)x -0.1679726E-14 GRAD(Rho)y -0.1062730E-14 GRAD(Rho)z -0.1686749E-14 Laplacian 0.1921305E+00 (-1/4)Del**2(Rho)) -0.4803263E-01 Diamond 0.9299832E-01 Metallicity 0.2207212E+01 Ellipticity 0.3545682E-01 Gb(Abramov) 0.4969145E-01 Vb(Abramov) -0.5135027E-01 Hb(Abramov) -0.1658820E-02 Ex_ueg -0.1258095E-01 Ec_ueg -0.2258040E-02 Delta_ex -0.1572632E-01 Delta_ec 0.5982414E-02 Delta_et -0.6218042E-01 Pxc 0.5571625E+01 Qxc -0.2628758E+01 3,-1 87 3 -1 2.179286 -1.088583 1.381653 Rho 0.5885471E-02 |GRAD(Rho)| 0.9192138E-17 GRAD(Rho)x 0.4332759E-17 GRAD(Rho)y -0.1628103E-17 GRAD(Rho)z -0.7941781E-17 Laplacian 0.2352775E-01 (-1/4)Del**2(Rho)) -0.5881937E-02 Diamond 0.7914330E-03 Metallicity 0.5619119E+00 Ellipticity 0.1670617E+01 Gb(Abramov) 0.4472146E-02 Vb(Abramov) -0.3062356E-02 Hb(Abramov) 0.1409791E-02 Ex_ueg -0.7848019E-03 Ec_ueg -0.1852150E-03 Delta_ex -0.1288486E-02 Delta_ec 0.8852382E-03 Delta_et -0.4991320E-02 Pxc 0.4237247E+01 Qxc -0.1455525E+01 3,-1 88 3 -1 2.970756 1.077793 -0.443997 Rho 0.1158850E+00 |GRAD(Rho)| 0.1553772E-14 GRAD(Rho)x 0.3092687E-16 GRAD(Rho)y 0.1498937E-14 GRAD(Rho)z -0.4079717E-15 Laplacian 0.4757333E+00 (-1/4)Del**2(Rho)) -0.1189333E+00 Diamond 0.7063686E+00 Metallicity 0.3989895E+01 Ellipticity 0.1979974E-01 Gb(Abramov) 0.1583774E+00 Vb(Abramov) -0.1978216E+00 Hb(Abramov) -0.3944413E-01 Ex_ueg -0.4172738E-01 Ec_ueg -0.6296970E-02 Delta_ex -0.4799252E-01 Delta_ec 0.1282391E-01 Delta_et -0.1637884E+00 Pxc 0.6626581E+01 Qxc -0.3742425E+01 3,-1 89 3 +3 2.798633 1.711811 1.997382 Rho 0.1255331E-01 |GRAD(Rho)| 0.1802872E-16 GRAD(Rho)x 0.1063614E-16 GRAD(Rho)y -0.1454195E-16 GRAD(Rho)z 0.6624410E-18 Laplacian 0.5054999E-01 (-1/4)Del**2(Rho)) -0.1263750E-01 Diamond 0.1337092E-02 Metallicity 0.9243201E+00 Ellipticity -0.8812486E+00 Gb(Abramov) 0.1037185E-01 Vb(Abramov) -0.8106197E-02 Hb(Abramov) 0.2265650E-02 Ex_ueg -0.2154746E-02 Ec_ueg -0.4851715E-03 Delta_ex -0.2292024E-02 Delta_ec 0.2588761E-03 Delta_et -0.2260373E-02 Pxc 0.4441204E+01 Qxc -0.8853749E+01 3,+3 90 3 -1 3.493201 1.747586 0.666758 Rho 0.6724735E-01 |GRAD(Rho)| 0.2453266E-15 GRAD(Rho)x 0.1343463E-16 GRAD(Rho)y -0.2444419E-15 GRAD(Rho)z -0.1590008E-16 Laplacian 0.2732609E+00 (-1/4)Del**2(Rho)) -0.6831522E-01 Diamond 0.2071816E+00 Metallicity 0.2804321E+01 Ellipticity 0.3010353E-01 Gb(Abramov) 0.7747311E-01 Vb(Abramov) -0.8663100E-01 Hb(Abramov) -0.9157889E-02 Ex_ueg -0.2019693E-01 Ec_ueg -0.3388365E-02 Delta_ex -0.2425273E-01 Delta_ec 0.8119889E-02 Delta_et -0.9232961E-01 Pxc 0.5960670E+01 Qxc -0.2986830E+01 3,-1 91 3 -1 4.369521 0.628780 0.076492 Rho 0.2388732E+00 |GRAD(Rho)| 0.3667604E-15 GRAD(Rho)x 0.3654846E-15 GRAD(Rho)y 0.1692541E-16 GRAD(Rho)z 0.2545165E-16 Laplacian 0.8444311E+00 (-1/4)Del**2(Rho)) -0.2111078E+00 Diamond 0.2985522E+01 Metallicity 0.7504609E+01 Ellipticity 0.5923071E-02 Gb(Abramov) 0.4047854E+00 Vb(Abramov) -0.5984630E+00 Hb(Abramov) -0.1936776E+00 Ex_ueg -0.1094649E+00 Ec_ueg -0.1436126E-01 Delta_ex -0.1019842E+00 Delta_ec 0.1883207E-01 Delta_et -0.2614811E+00 Pxc 0.7622239E+01 Qxc -0.5415453E+01 3,-1 92 3 -1 -1.193414 -2.879888 -1.007427 Rho 0.7487071E-02 |GRAD(Rho)| 0.4934624E-13 GRAD(Rho)x -0.4770002E-13 GRAD(Rho)y -0.6567912E-15 GRAD(Rho)z 0.1262253E-13 Laplacian 0.2950964E-01 (-1/4)Del**2(Rho)) -0.7377410E-02 Diamond 0.1670646E-02 Metallicity 0.6691177E+00 Ellipticity 0.1677790E+00 Gb(Abramov) 0.5740999E-02 Vb(Abramov) -0.4104589E-02 Hb(Abramov) 0.1636411E-02 Ex_ueg -0.1081769E-02 Ec_ueg -0.2554632E-03 Delta_ex -0.1853026E-02 Delta_ec 0.1399179E-02 Delta_et -0.8396644E-02 Pxc 0.4234538E+01 Qxc -0.1324366E+01 3,-1 93 3 -1 -1.089630 -1.170830 0.599475 Rho 0.3203941E-01 |GRAD(Rho)| 0.6069279E-16 GRAD(Rho)x 0.5807988E-16 GRAD(Rho)y -0.6539227E-17 GRAD(Rho)z -0.1635787E-16 Laplacian 0.1105474E+00 (-1/4)Del**2(Rho)) -0.2763684E-01 Diamond 0.2471026E-01 Metallicity 0.2014679E+01 Ellipticity 0.6461591E+00 Gb(Abramov) 0.2770445E-01 Vb(Abramov) -0.2777206E-01 Hb(Abramov) -0.6761148E-04 Ex_ueg -0.7515614E-02 Ec_ueg -0.1449275E-02 Delta_ex -0.7690397E-02 Delta_ec 0.2483162E-02 Delta_et -0.2324109E-01 Pxc 0.5185777E+01 Qxc -0.3097018E+01 3,-1 94 3 +1 -1.075830 -0.888561 0.728061 Rho 0.3095434E-01 |GRAD(Rho)| 0.1914388E-16 GRAD(Rho)x -0.7774889E-17 GRAD(Rho)y -0.1451601E-16 GRAD(Rho)z -0.9763425E-17 Laplacian 0.1037992E+00 (-1/4)Del**2(Rho)) -0.2594980E-01 Diamond 0.1247885E-01 Metallicity 0.2025918E+01 Ellipticity -0.2165606E+01 Gb(Abramov) 0.2606189E-01 Vb(Abramov) -0.2617398E-01 Hb(Abramov) -0.1120931E-03 Ex_ueg -0.7178171E-02 Ec_ueg -0.1392938E-02 Delta_ex -0.6368349E-02 Delta_ec 0.9238207E-03 Delta_et -0.8635805E-02 Pxc 0.5153261E+01 Qxc -0.6893491E+01 3,+1 95 3 +1 0.487783 -0.063887 -0.900656 Rho 0.9763916E-02 |GRAD(Rho)| 0.1530084E-16 GRAD(Rho)x 0.3451656E-17 GRAD(Rho)y -0.1337336E-16 GRAD(Rho)z 0.6584450E-17 Laplacian 0.3960808E-01 (-1/4)Del**2(Rho)) -0.9902020E-02 Diamond 0.1157452E-02 Metallicity 0.7760138E+00 Ellipticity -0.1365317E+01 Gb(Abramov) 0.7882030E-02 Vb(Abramov) -0.5862041E-02 Hb(Abramov) 0.2019989E-02 Ex_ueg -0.1541288E-02 Ec_ueg -0.3573533E-03 Delta_ex -0.1829739E-02 Delta_ec 0.4874650E-03 Delta_et -0.3496218E-02 Pxc 0.4313065E+01 Qxc -0.3753581E+01 3,+1 96 3 -1 0.025634 -0.192252 0.570772 Rho 0.1336863E+00 |GRAD(Rho)| 0.3696194E-16 GRAD(Rho)x -0.6624985E-17 GRAD(Rho)y -0.3512785E-16 GRAD(Rho)z 0.9398356E-17 Laplacian 0.6953252E+00 (-1/4)Del**2(Rho)) -0.1738313E+00 Diamond 0.1460603E+01 Metallicity 0.3463939E+01 Ellipticity 0.1815384E-01 Gb(Abramov) 0.2162443E+00 Vb(Abramov) -0.2586574E+00 Hb(Abramov) -0.4241306E-01 Ex_ueg -0.5048562E-01 Ec_ueg -0.7407532E-02 Delta_ex -0.7531577E-01 Delta_ec 0.2298825E-01 Delta_et -0.3102408E+00 Pxc 0.6815444E+01 Qxc -0.3276272E+01 3,-1 97 3 -1 2.018172 -2.706503 -1.536383 Rho 0.2385654E+00 |GRAD(Rho)| 0.2124253E-15 GRAD(Rho)x 0.1753155E-15 GRAD(Rho)y -0.1151965E-15 GRAD(Rho)z 0.3344764E-16 Laplacian 0.8984235E+00 (-1/4)Del**2(Rho)) -0.2246059E+00 Diamond 0.3124435E+01 Metallicity 0.7038463E+01 Ellipticity 0.3251233E-01 Gb(Abramov) 0.4132173E+00 Vb(Abramov) -0.6018287E+00 Hb(Abramov) -0.1886114E+00 Ex_ueg -0.1092769E+00 Ec_ueg -0.1434000E-01 Delta_ex -0.1082161E+00 Delta_ec 0.1959301E-01 Delta_et -0.2700734E+00 Pxc 0.7620425E+01 Qxc -0.5523196E+01 3,-1 98 3 -1 1.617334 0.810506 2.453059 Rho 0.6501010E-01 |GRAD(Rho)| 0.1508000E-15 GRAD(Rho)x 0.3482237E-16 GRAD(Rho)y -0.7433392E-16 GRAD(Rho)z 0.1265010E-15 Laplacian 0.2542461E+00 (-1/4)Del**2(Rho)) -0.6356151E-01 Diamond 0.1810164E+00 Metallicity 0.2848789E+01 Ellipticity 0.1761211E-01 Gb(Abramov) 0.7255324E-01 Vb(Abramov) -0.8154496E-01 Hb(Abramov) -0.8991722E-02 Ex_ueg -0.1930602E-01 Ec_ueg -0.3259995E-02 Delta_ex -0.2227623E-01 Delta_ec 0.7389754E-02 Delta_et -0.8323320E-01 Pxc 0.5922103E+01 Qxc -0.3014475E+01 3,-1 99 3 -1 2.395156 4.253499 2.091238 Rho 0.2524941E+00 |GRAD(Rho)| 0.1769428E-13 GRAD(Rho)x 0.1220551E-13 GRAD(Rho)y 0.2917480E-14 GRAD(Rho)z 0.1247402E-13 Laplacian 0.9254741E+00 (-1/4)Del**2(Rho)) -0.2313685E+00 Diamond 0.3456989E+01 Metallicity 0.7510480E+01 Ellipticity 0.2956317E-02 Gb(Abramov) 0.4438604E+00 Vb(Abramov) -0.6563524E+00 Hb(Abramov) -0.2124919E+00 Ex_ueg -0.1178655E+00 Ec_ueg -0.1530707E-01 Delta_ex -0.1132011E+00 Delta_ec 0.1993676E-01 Delta_et -0.2756031E+00 Pxc 0.7700071E+01 Qxc -0.5678011E+01 3,-1 100 3 -1 -2.971757 0.933775 -2.691373 Rho 0.2502437E+00 |GRAD(Rho)| 0.5819093E-14 GRAD(Rho)x 0.4285092E-14 GRAD(Rho)y 0.6440974E-15 GRAD(Rho)z 0.3883937E-14 Laplacian 0.9222531E+00 (-1/4)Del**2(Rho)) -0.2305633E+00 Diamond 0.3396320E+01 Metallicity 0.7425089E+01 Ellipticity 0.7215271E-02 Gb(Abramov) 0.4390343E+00 Vb(Abramov) -0.6475054E+00 Hb(Abramov) -0.2084710E+00 Ex_ueg -0.1164669E+00 Ec_ueg -0.1515010E-01 Delta_ex -0.1124830E+00 Delta_ec 0.1981655E-01 Delta_et -0.2734065E+00 Pxc 0.7687533E+01 Qxc -0.5676216E+01 3,-1 101 3 +1 -0.825177 -1.621562 1.125665 Rho 0.2270184E-01 |GRAD(Rho)| 0.8217073E-17 GRAD(Rho)x -0.5744979E-17 GRAD(Rho)y 0.3887083E-17 GRAD(Rho)z -0.4405234E-17 Laplacian 0.8113797E-01 (-1/4)Del**2(Rho)) -0.2028449E-01 Diamond 0.7562739E-02 Metallicity 0.1545815E+01 Ellipticity -0.2248178E+01 Gb(Abramov) 0.1874901E-01 Vb(Abramov) -0.1721352E-01 Hb(Abramov) 0.1535486E-02 Ex_ueg -0.4747516E-02 Ec_ueg -0.9737162E-03 Delta_ex -0.4704705E-02 Delta_ec 0.9952568E-03 Delta_et -0.8692185E-02 Pxc 0.4875667E+01 Qxc -0.4727127E+01 3,+1 102 3 +1 1.755330 1.922960 2.335460 Rho 0.2998900E-01 |GRAD(Rho)| 0.7744880E-16 GRAD(Rho)x -0.2248188E-16 GRAD(Rho)y -0.5372351E-16 GRAD(Rho)z -0.5105552E-16 Laplacian 0.1182207E+00 (-1/4)Del**2(Rho)) -0.2955517E-01 Diamond 0.1876103E-01 Metallicity 0.1687290E+01 Ellipticity -0.3819753E+01 Gb(Abramov) 0.2801480E-01 Vb(Abramov) -0.2647443E-01 Hb(Abramov) 0.1540368E-02 Ex_ueg -0.6881255E-02 Ec_ueg -0.1343040E-02 Delta_ex -0.7626807E-02 Delta_ec 0.1837916E-02 Delta_et -0.1696530E-01 Pxc 0.5123642E+01 Qxc -0.4149703E+01 3,+1 103 3 +3 1.403571 0.153746 -0.408366 Rho 0.5143920E-02 |GRAD(Rho)| 0.2697580E-17 GRAD(Rho)x -0.6369555E-18 GRAD(Rho)y -0.2610036E-17 GRAD(Rho)z 0.2427690E-18 Laplacian 0.1984782E-01 (-1/4)Del**2(Rho)) -0.4961954E-02 Diamond 0.1454058E-03 Metallicity 0.5321786E+00 Ellipticity -0.1819015E+00 Gb(Abramov) 0.3748077E-02 Vb(Abramov) -0.2534200E-02 Hb(Abramov) 0.1213877E-02 Ex_ueg -0.6558089E-03 Ec_ueg -0.1531115E-03 Delta_ex -0.6923250E-03 Delta_ec 0.8951637E-04 Delta_et -0.7061028E-03 Pxc 0.4283211E+01 Qxc -0.7734060E+01 3,+3 104 3 -1 1.648514 2.239844 1.643395 Rho 0.4253009E-01 |GRAD(Rho)| 0.3225756E-14 GRAD(Rho)x 0.1344077E-14 GRAD(Rho)y 0.2911812E-14 GRAD(Rho)z 0.3468508E-15 Laplacian 0.1605760E+00 (-1/4)Del**2(Rho)) -0.4014399E-01 Diamond 0.6272794E-01 Metallicity 0.2223787E+01 Ellipticity 0.4708387E-01 Gb(Abramov) 0.4164127E-01 Vb(Abramov) -0.4313855E-01 Hb(Abramov) -0.1497282E-02 Ex_ueg -0.1096428E-01 Ec_ueg -0.2006328E-02 Delta_ex -0.1255381E-01 Delta_ec 0.4542005E-02 Delta_et -0.4585018E-01 Pxc 0.5464849E+01 Qxc -0.2763936E+01 3,-1 105 3 -1 0.362012 1.291087 -1.456044 Rho 0.5799971E-01 |GRAD(Rho)| 0.4805910E-13 GRAD(Rho)x 0.3009281E-13 GRAD(Rho)y -0.8826859E-15 GRAD(Rho)z -0.3746092E-13 Laplacian 0.2233500E+00 (-1/4)Del**2(Rho)) -0.5583751E-01 Diamond 0.1340909E+00 Metallicity 0.2681247E+01 Ellipticity 0.1563414E-01 Gb(Abramov) 0.6217737E-01 Vb(Abramov) -0.6851722E-01 Hb(Abramov) -0.6339855E-02 Ex_ueg -0.1658133E-01 Ec_ueg -0.2861618E-02 Delta_ex -0.1893123E-01 Delta_ec 0.6366886E-02 Delta_et -0.6963891E-01 Pxc 0.5794391E+01 Qxc -0.2973389E+01 3,-1 106 3 -1 3.158232 -0.217918 0.131544 Rho 0.2082899E+00 |GRAD(Rho)| 0.9114089E-15 GRAD(Rho)x 0.1354711E-15 GRAD(Rho)y 0.8940331E-15 GRAD(Rho)z 0.1140987E-15 Laplacian 0.8289212E+00 (-1/4)Del**2(Rho)) -0.2072303E+00 Diamond 0.2434949E+01 Metallicity 0.6084341E+01 Ellipticity 0.2143547E-01 Gb(Abramov) 0.3482968E+00 Vb(Abramov) -0.4893633E+00 Hb(Abramov) -0.1410665E+00 Ex_ueg -0.9118903E-01 Ec_ueg -0.1227469E-01 Delta_ex -0.9630141E-01 Delta_ec 0.1864483E-01 Delta_et -0.2547867E+00 Pxc 0.7429028E+01 Qxc -0.5165046E+01 3,-1 107 3 -1 3.527718 0.519537 1.361945 Rho 0.1383212E+00 |GRAD(Rho)| 0.2153435E-13 GRAD(Rho)x 0.1423282E-14 GRAD(Rho)y 0.1572093E-14 GRAD(Rho)z -0.2142968E-13 Laplacian 0.5214831E+00 (-1/4)Del**2(Rho)) -0.1303708E+00 Diamond 0.9652874E+00 Metallicity 0.4888633E+01 Ellipticity 0.2694372E-01 Gb(Abramov) 0.1931363E+00 Vb(Abramov) -0.2559019E+00 Hb(Abramov) -0.6276555E-01 Ex_ueg -0.5283276E-01 Ec_ueg -0.7700146E-02 Delta_ex -0.5497612E-01 Delta_ec 0.1362693E-01 Delta_et -0.1795336E+00 Pxc 0.6861268E+01 Qxc -0.4034374E+01 3,-1 108 3 -1 0.116903 1.018947 -2.755447 Rho 0.9964573E-01 |GRAD(Rho)| 0.1495235E-15 GRAD(Rho)x -0.1429588E-15 GRAD(Rho)y -0.1320186E-16 GRAD(Rho)z -0.4178244E-16 Laplacian 0.3892920E+00 (-1/4)Del**2(Rho)) -0.9732300E-01 Diamond 0.4849533E+00 Metallicity 0.3791131E+01 Ellipticity 0.8151831E-02 Gb(Abramov) 0.1263760E+00 Vb(Abramov) -0.1554291E+00 Hb(Abramov) -0.2905304E-01 Ex_ueg -0.3411903E-01 Ec_ueg -0.5303596E-02 Delta_ex -0.3795520E-01 Delta_ec 0.1095134E-01 Delta_et -0.1360482E+00 Pxc 0.6433187E+01 Qxc -0.3465804E+01 3,-1 109 3 -1 0.457569 0.743185 1.066088 Rho 0.1388731E+00 |GRAD(Rho)| 0.1428608E-14 GRAD(Rho)x -0.1144995E-14 GRAD(Rho)y -0.5371732E-15 GRAD(Rho)z -0.6643440E-15 Laplacian 0.7413721E+00 (-1/4)Del**2(Rho)) -0.1853430E+00 Diamond 0.1651671E+01 Metallicity 0.3461576E+01 Ellipticity 0.2500823E-01 Gb(Abramov) 0.2304919E+00 Vb(Abramov) -0.2756407E+00 Hb(Abramov) -0.4514882E-01 Ex_ueg -0.5311403E-01 Ec_ueg -0.7735083E-02 Delta_ex -0.8124432E-01 Delta_ec 0.2473068E-01 Delta_et -0.3369901E+00 Pxc 0.6866640E+01 Qxc -0.3285163E+01 3,-1 110 3 -1 -1.455757 0.897976 -2.634350 Rho 0.1877277E+00 |GRAD(Rho)| 0.9556853E-14 GRAD(Rho)x -0.7848811E-14 GRAD(Rho)y 0.1615495E-14 GRAD(Rho)z 0.5207667E-14 Laplacian 0.7083540E+00 (-1/4)Del**2(Rho)) -0.1770885E+00 Diamond 0.1893467E+01 Metallicity 0.5987470E+01 Ellipticity 0.5540730E-01 Gb(Abramov) 0.2947777E+00 Vb(Abramov) -0.4124669E+00 Hb(Abramov) -0.1176892E+00 Ex_ueg -0.7938824E-01 Ec_ueg -0.1090098E-01 Delta_ex -0.8055289E-01 Delta_ec 0.1714972E-01 Delta_et -0.2350341E+00 Pxc 0.7282672E+01 Qxc -0.4697039E+01 3,-1 111 3 -1 -0.519567 2.439934 -0.616235 Rho 0.5954620E-01 |GRAD(Rho)| 0.3190581E-15 GRAD(Rho)x -0.6413437E-16 GRAD(Rho)y 0.3122595E-15 GRAD(Rho)z -0.1337169E-16 Laplacian 0.2333822E+00 (-1/4)Del**2(Rho)) -0.5834554E-01 Diamond 0.1466840E+00 Metallicity 0.2681033E+01 Ellipticity 0.1052491E-01 Gb(Abramov) 0.6496808E-01 Vb(Abramov) -0.7159063E-01 Hb(Abramov) -0.6622543E-02 Ex_ueg -0.1717343E-01 Ec_ueg -0.2948976E-02 Delta_ex -0.1996568E-01 Delta_ec 0.6740671E-02 Delta_et -0.7425645E-01 Pxc 0.5823524E+01 Qxc -0.2961972E+01 3,-1 112 3 -1 0.921132 -3.042659 1.269005 Rho 0.1687152E+00 |GRAD(Rho)| 0.5279903E-11 GRAD(Rho)x 0.1919389E-11 GRAD(Rho)y -0.1878645E-11 GRAD(Rho)z -0.4545769E-11 Laplacian 0.6174320E+00 (-1/4)Del**2(Rho)) -0.1543580E+00 Diamond 0.1453139E+01 Metallicity 0.5749293E+01 Ellipticity 0.5987957E-01 Gb(Abramov) 0.2508135E+00 Vb(Abramov) -0.3472691E+00 Hb(Abramov) -0.9645555E-01 Ex_ueg -0.6885318E-01 Ec_ueg -0.9652132E-02 Delta_ex -0.6836948E-01 Delta_ec 0.1539140E-01 Delta_et -0.2085164E+00 Pxc 0.7133469E+01 Qxc -0.4442057E+01 3,-1 113 3 -1 0.678860 -3.395851 2.696004 Rho 0.2381370E+00 |GRAD(Rho)| 0.8956984E-15 GRAD(Rho)x -0.1142207E-15 GRAD(Rho)y 0.8242647E-15 GRAD(Rho)z -0.3313864E-15 Laplacian 0.8744401E+00 (-1/4)Del**2(Rho)) -0.2186100E+00 Diamond 0.3048256E+01 Metallicity 0.7209877E+01 Ellipticity 0.3385041E-02 Gb(Abramov) 0.4084319E+00 Vb(Abramov) -0.5982538E+00 Hb(Abramov) -0.1898219E+00 Ex_ueg -0.1090153E+00 Ec_ueg -0.1431042E-01 Delta_ex -0.1053519E+00 Delta_ec 0.1921270E-01 Delta_et -0.2654052E+00 Pxc 0.7617896E+01 Qxc -0.5483452E+01 3,-1 114 3 -1 0.542891 -2.702036 -1.621079 Rho 0.2465601E+00 |GRAD(Rho)| 0.3835739E-15 GRAD(Rho)x -0.3343679E-15 GRAD(Rho)y -0.1748276E-15 GRAD(Rho)z -0.6900947E-16 Laplacian 0.9109353E+00 (-1/4)Del**2(Rho)) -0.2277338E+00 Diamond 0.3309646E+01 Metallicity 0.7333823E+01 Ellipticity 0.1873015E-01 Gb(Abramov) 0.4301825E+00 Vb(Abramov) -0.6326311E+00 Hb(Abramov) -0.2024486E+00 Ex_ueg -0.1141867E+00 Ec_ueg -0.1489377E-01 Delta_ex -0.1107443E+00 Delta_ec 0.1979359E-01 Delta_et -0.2736307E+00 Pxc 0.7666740E+01 Qxc -0.5594956E+01 3,-1 115 3 -1 2.154980 1.525245 3.447263 Rho 0.1310085E+00 |GRAD(Rho)| 0.2232602E-09 GRAD(Rho)x 0.1655392E-10 GRAD(Rho)y 0.2224292E-09 GRAD(Rho)z -0.9815797E-11 Laplacian 0.5015886E+00 (-1/4)Del**2(Rho)) -0.1253972E+00 Diamond 0.8799627E+00 Metallicity 0.4642634E+01 Ellipticity 0.2093737E-01 Gb(Abramov) 0.1806269E+00 Vb(Abramov) -0.2358567E+00 Hb(Abramov) -0.5522979E-01 Ex_ueg -0.4914178E-01 Ec_ueg -0.7239106E-02 Delta_ex -0.5231016E-01 Delta_ec 0.1349539E-01 Delta_et -0.1766761E+00 Pxc 0.6788376E+01 Qxc -0.3876149E+01 3,-1 116 3 -1 2.898584 3.056429 1.342098 Rho 0.2171346E+00 |GRAD(Rho)| 0.5565510E-15 GRAD(Rho)x -0.1138412E-17 GRAD(Rho)y 0.5399598E-15 GRAD(Rho)z 0.1348748E-15 Laplacian 0.7905253E+00 (-1/4)Del**2(Rho)) -0.1976313E+00 Diamond 0.2522907E+01 Metallicity 0.6837737E+01 Ellipticity 0.4693657E-01 Gb(Abramov) 0.3569794E+00 Vb(Abramov) -0.5163275E+00 Hb(Abramov) -0.1593481E+00 Ex_ueg -0.9638817E-01 Ec_ueg -0.1287283E-01 Delta_ex -0.9333002E-01 Delta_ec 0.1845905E-01 Delta_et -0.2563565E+00 Pxc 0.7487720E+01 Qxc -0.5056059E+01 3,-1 117 3 -1 -2.162759 3.899476 1.118810 Rho 0.3321475E+00 |GRAD(Rho)| 0.1148282E-14 GRAD(Rho)x -0.1699703E-15 GRAD(Rho)y 0.1012413E-14 GRAD(Rho)z 0.5144736E-15 Laplacian -0.1745724E+01 (-1/4)Del**2(Rho)) 0.4364311E+00 Diamond 0.6269009E+01 Metallicity -0.6288143E+01 Ellipticity 0.2155560E-02 Gb(Abramov) 0.1664361E+00 Vb(Abramov) -0.7693033E+00 Hb(Abramov) -0.6028672E+00 Ex_ueg -0.1698868E+00 Ec_ueg -0.2104245E-01 Delta_ex 0.1767860E+00 Delta_ec 0.6022593E-01 Delta_et -0.1454197E+01 Pxc 0.8073529E+01 Qxc 0.2935380E+01 3,-1 118 3 -1 1.132872 0.581017 3.858526 Rho 0.1548423E+00 |GRAD(Rho)| 0.3466728E-13 GRAD(Rho)x -0.1935352E-13 GRAD(Rho)y -0.2785584E-13 GRAD(Rho)z 0.7163337E-14 Laplacian 0.6052127E+00 (-1/4)Del**2(Rho)) -0.1513032E+00 Diamond 0.1302806E+01 Metallicity 0.5083793E+01 Ellipticity 0.1393264E+00 Gb(Abramov) 0.2290678E+00 Vb(Abramov) -0.3068324E+00 Hb(Abramov) -0.7776462E-01 Ex_ueg -0.6140983E-01 Ec_ueg -0.8754209E-02 Delta_ex -0.6577824E-01 Delta_ec 0.1572254E-01 Delta_et -0.2113858E+00 Pxc 0.7014892E+01 Qxc -0.4183691E+01 3,-1 119 3 -1 1.188466 0.263213 -2.265454 Rho 0.1559342E+00 |GRAD(Rho)| 0.4024857E-12 GRAD(Rho)x -0.3293989E-14 GRAD(Rho)y 0.3954697E-12 GRAD(Rho)z -0.7475078E-13 Laplacian 0.6714090E+00 (-1/4)Del**2(Rho)) -0.1678522E+00 Diamond 0.1425894E+01 Metallicity 0.4636552E+01 Ellipticity 0.4805913E-02 Gb(Abramov) 0.2416108E+00 Vb(Abramov) -0.3153693E+00 Hb(Abramov) -0.7375852E-01 Ex_ueg -0.6198791E-01 Ec_ueg -0.8824466E-02 Delta_ex -0.7279934E-01 Delta_ec 0.1687727E-01 Delta_et -0.2258718E+00 Pxc 0.7024551E+01 Qxc -0.4313454E+01 3,-1 120 3 -1 1.432327 3.601711 1.125188 Rho 0.1577773E+00 |GRAD(Rho)| 0.3198396E-15 GRAD(Rho)x -0.2708608E-15 GRAD(Rho)y 0.1344885E-15 GRAD(Rho)z -0.1041376E-15 Laplacian 0.6774826E+00 (-1/4)Del**2(Rho)) -0.1693707E+00 Diamond 0.1459213E+01 Metallicity 0.4685859E+01 Ellipticity 0.2131864E-01 Gb(Abramov) 0.2451883E+00 Vb(Abramov) -0.3210059E+00 Hb(Abramov) -0.7581761E-01 Ex_ueg -0.6296672E-01 Ec_ueg -0.8943217E-02 Delta_ex -0.7367135E-01 Delta_ec 0.1697919E-01 Delta_et -0.2275857E+00 Pxc 0.7040723E+01 Qxc -0.4338920E+01 3,-1 121 3 +1 2.496151 1.697700 1.097380 Rho 0.1829006E-01 |GRAD(Rho)| 0.4748909E-16 GRAD(Rho)x -0.4042380E-16 GRAD(Rho)y -0.1267548E-16 GRAD(Rho)z 0.2145837E-16 Laplacian 0.5969144E-01 (-1/4)Del**2(Rho)) -0.1492286E-01 Diamond 0.3479666E-02 Metallicity 0.1465749E+01 Ellipticity -0.1738088E+01 Gb(Abramov) 0.1359410E-01 Vb(Abramov) -0.1226535E-01 Hb(Abramov) 0.1328758E-02 Ex_ueg -0.3559087E-02 Ec_ueg -0.7572080E-03 Delta_ex -0.3154473E-02 Delta_ec 0.5420214E-03 Delta_et -0.4622167E-02 Pxc 0.4700277E+01 Qxc -0.5819831E+01 3,+1 122 3 -1 1.811227 -0.477115 3.158708 Rho 0.1242797E+00 |GRAD(Rho)| 0.1615207E-15 GRAD(Rho)x 0.6579752E-17 GRAD(Rho)y 0.8872840E-16 GRAD(Rho)z 0.1348070E-15 Laplacian 0.5250347E+00 (-1/4)Del**2(Rho)) -0.1312587E+00 Diamond 0.8631610E+00 Metallicity 0.4062175E+01 Ellipticity 0.2726939E-01 Gb(Abramov) 0.1763717E+00 Vb(Abramov) -0.2214848E+00 Hb(Abramov) -0.4511307E-01 Ex_ueg -0.4580559E-01 Ec_ueg -0.6817997E-02 Delta_ex -0.5405169E-01 Delta_ec 0.1427077E-01 Delta_et -0.1851032E+00 Pxc 0.6718336E+01 Qxc -0.3787580E+01 3,-1 123 3 -1 -3.219322 -1.340969 1.307362 Rho 0.2460823E+00 |GRAD(Rho)| 0.1448152E-14 GRAD(Rho)x 0.1303645E-14 GRAD(Rho)y -0.4780993E-16 GRAD(Rho)z -0.6287830E-15 Laplacian 0.8910459E+00 (-1/4)Del**2(Rho)) -0.2227615E+00 Diamond 0.3245549E+01 Metallicity 0.7473324E+01 Ellipticity 0.2315095E-01 Gb(Abramov) 0.4259691E+00 Vb(Abramov) -0.6291767E+00 Hb(Abramov) -0.2032076E+00 Ex_ueg -0.1138918E+00 Ec_ueg -0.1486058E-01 Delta_ex -0.1083521E+00 Delta_ec 0.1951723E-01 Delta_et -0.2704622E+00 Pxc 0.7664018E+01 Qxc -0.5551614E+01 3,-1 124 3 -1 0.188486 0.531537 4.880025 Rho 0.3326934E+00 |GRAD(Rho)| 0.5593039E-15 GRAD(Rho)x -0.1565671E-15 GRAD(Rho)y -0.4491985E-16 GRAD(Rho)z 0.5350605E-15 Laplacian -0.1761302E+01 (-1/4)Del**2(Rho)) 0.4403255E+00 Diamond 0.6329624E+01 Metallicity -0.6249611E+01 Ellipticity 0.2937468E-02 Gb(Abramov) 0.1650935E+00 Vb(Abramov) -0.7705125E+00 Hb(Abramov) -0.6054190E+00 Ex_ueg -0.1702592E+00 Ec_ueg -0.2108297E-01 Delta_ex 0.1785048E+00 Delta_ec 0.6071589E-01 Delta_et -0.1467195E+01 Pxc 0.8075674E+01 Qxc 0.2940002E+01 3,-1 125 3 -1 -2.244888 1.988037 -1.879781 Rho 0.1821724E+00 |GRAD(Rho)| 0.5923583E-15 GRAD(Rho)x -0.8300923E-16 GRAD(Rho)y 0.5745729E-15 GRAD(Rho)z 0.1177444E-15 Laplacian 0.6906281E+00 (-1/4)Del**2(Rho)) -0.1726570E+00 Diamond 0.1783561E+01 Metallicity 0.5841261E+01 Ellipticity 0.5482575E-01 Gb(Abramov) 0.2831938E+00 Vb(Abramov) -0.3937306E+00 Hb(Abramov) -0.1105368E+00 Ex_ueg -0.7627143E-01 Ec_ueg -0.1053393E-01 Delta_ex -0.7796703E-01 Delta_ec 0.1689359E-01 Delta_et -0.2309277E+00 Pxc 0.7240549E+01 Qxc -0.4615185E+01 3,-1 126 3 -1 -0.867486 4.518519 -0.870461 Rho 0.2563177E+00 |GRAD(Rho)| 0.1267876E-14 GRAD(Rho)x -0.6299215E-16 GRAD(Rho)y 0.1230136E-14 GRAD(Rho)z -0.3005137E-15 Laplacian 0.9674284E+00 (-1/4)Del**2(Rho)) -0.2418571E+00 Diamond 0.3668375E+01 Metallicity 0.7367024E+01 Ellipticity 0.4437605E-02 Gb(Abramov) 0.4581992E+00 Vb(Abramov) -0.6745414E+00 Hb(Abramov) -0.2163421E+00 Ex_ueg -0.1202513E+00 Ec_ueg -0.1557440E-01 Delta_ex -0.1187468E+00 Delta_ec 0.2064595E-01 Delta_et -0.2849844E+00 Pxc 0.7721091E+01 Qxc -0.5751579E+01 3,-1 127 3 -1 -0.393676 -2.509672 2.172210 Rho 0.1733501E+00 |GRAD(Rho)| 0.1637870E-14 GRAD(Rho)x 0.6141192E-15 GRAD(Rho)y 0.1315517E-14 GRAD(Rho)z 0.7582165E-15 Laplacian 0.6587063E+00 (-1/4)Del**2(Rho)) -0.1646766E+00 Diamond 0.1580607E+01 Metallicity 0.5638042E+01 Ellipticity 0.7200003E-01 Gb(Abramov) 0.2645266E+00 Vb(Abramov) -0.3643767E+00 Hb(Abramov) -0.9985004E-01 Ex_ueg -0.7138669E-01 Ec_ueg -0.9954656E-02 Delta_ex -0.7326253E-01 Delta_ec 0.1599884E-01 Delta_et -0.2165837E+00 Pxc 0.7171186E+01 Qxc -0.4579239E+01 3,-1 128 3 -1 1.866347 1.368288 -1.730453 Rho 0.1650211E+00 |GRAD(Rho)| 0.5812061E-15 GRAD(Rho)x -0.4282056E-15 GRAD(Rho)y 0.6484545E-16 GRAD(Rho)z -0.3876023E-15 Laplacian 0.6805551E+00 (-1/4)Del**2(Rho)) -0.1701388E+00 Diamond 0.1544033E+01 Metallicity 0.5027077E+01 Ellipticity 0.2195612E-01 Gb(Abramov) 0.2559760E+00 Vb(Abramov) -0.3418132E+00 Hb(Abramov) -0.8583719E-01 Ex_ueg -0.6685044E-01 Ec_ueg -0.9411913E-02 Delta_ex -0.7480826E-01 Delta_ec 0.1681608E-01 Delta_et -0.2265565E+00 Pxc 0.7102747E+01 Qxc -0.4448614E+01 3,-1 129 3 -1 1.534256 1.393073 -3.220561 Rho 0.2518396E+00 |GRAD(Rho)| 0.6308880E-12 GRAD(Rho)x -0.2770884E-12 GRAD(Rho)y -0.8768013E-13 GRAD(Rho)z 0.5599589E-12 Laplacian 0.9354782E+00 (-1/4)Del**2(Rho)) -0.2338696E+00 Diamond 0.3471292E+01 Metallicity 0.7398090E+01 Ellipticity 0.3279301E-02 Gb(Abramov) 0.4442777E+00 Vb(Abramov) -0.6546858E+00 Hb(Abramov) -0.2104081E+00 Ex_ueg -0.1174583E+00 Ec_ueg -0.1526139E-01 Delta_ex -0.1142860E+00 Delta_ec 0.2005986E-01 Delta_et -0.2767799E+00 Pxc 0.7696437E+01 Qxc -0.5697248E+01 3,-1 130 3 -1 -0.200571 0.824084 0.197092 Rho 0.1374209E+00 |GRAD(Rho)| 0.9558680E-12 GRAD(Rho)x -0.7493690E-12 GRAD(Rho)y -0.3172492E-12 GRAD(Rho)z -0.5014806E-12 Laplacian 0.7370246E+00 (-1/4)Del**2(Rho)) -0.1842562E+00 Diamond 0.1643283E+01 Metallicity 0.3421521E+01 Ellipticity 0.5756229E-02 Gb(Abramov) 0.2279102E+00 Vb(Abramov) -0.2715641E+00 Hb(Abramov) -0.4365399E-01 Ex_ueg -0.5237477E-01 Ec_ueg -0.7643200E-02 Delta_ex -0.8081916E-01 Delta_ec 0.2507982E-01 Delta_et -0.3417144E+00 Pxc 0.6852466E+01 Qxc -0.3222478E+01 3,-1 131 3 -1 2.179800 2.879797 2.679011 Rho 0.1636691E+00 |GRAD(Rho)| 0.1817184E-15 GRAD(Rho)x 0.1036243E-15 GRAD(Rho)y -0.1351322E-15 GRAD(Rho)z 0.6342583E-16 Laplacian 0.6360895E+00 (-1/4)Del**2(Rho)) -0.1590224E+00 Diamond 0.1442216E+01 Metallicity 0.5305250E+01 Ellipticity 0.5002882E-01 Gb(Abramov) 0.2466239E+00 Vb(Abramov) -0.3342253E+00 Hb(Abramov) -0.8760147E-01 Ex_ueg -0.6612117E-01 Ec_ueg -0.9324197E-02 Delta_ex -0.6989501E-01 Delta_ec 0.1596031E-01 Delta_et -0.2153609E+00 Pxc 0.7091353E+01 Qxc -0.4379302E+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 57 62 112 127 113 74 92 111 50 53 126 48 51 66 91 106 88 107 90 93 45 75 123 76 129 105 119 128 108 84 99 104 120 131 116 98 118 122 115 69 71 55 97 63 86 114 60 82 73 100 110 125 96 80 83 78 130 109 124 87 117 1 1 1 1 1 2 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 15 16 17 22 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 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 36 36 36 43 24 42 2.424449 1.863646 1.855641 1.839737 1.718998 1.750682 3.024430 2.309493 1.921999 1.936686 1.717979 2.038625 1.932282 2.585671 1.719324 1.764321 1.991575 1.934572 2.219783 2.613066 2.034311 2.015698 1.734170 2.063073 1.725538 2.323947 1.893820 1.875726 2.085172 1.977113 1.724117 2.451310 1.886623 1.888616 1.781320 2.274093 1.915882 1.981122 1.978629 1.956029 1.719021 2.182977 1.746139 1.942732 2.375572 1.733075 2.039792 2.427979 1.857132 1.727461 1.836246 1.847404 1.666927 3.089146 3.119089 1.630158 1.654264 1.650202 0.979906 3.221420 0.980337 2.425096 1.863852 1.856132 1.840276 1.719013 1.750812 3.031619 2.310204 1.922793 1.936957 1.717992 2.039452 1.932969 2.586044 1.719357 1.764559 1.992079 1.935214 2.221286 2.617991 2.035337 2.016109 1.734220 2.063789 1.725558 2.324550 1.894188 1.876236 2.086072 1.977730 1.724122 2.451905 1.886868 1.889131 1.781491 2.274858 1.916777 1.981368 1.979381 1.956786 1.719030 2.183761 1.746185 1.943095 2.375970 1.733098 2.040591 2.428380 1.857401 1.727466 1.836582 1.847744 1.667277 3.099023 3.142432 1.630170 1.654280 1.650239 0.980139 3.231383 0.980580 27 23 23 22 20 22 33 27 23 25 21 24 23 29 27 23 26 25 29 29 25 25 21 25 21 27 23 23 25 25 20 27 23 23 23 27 23 23 23 27 22 25 23 23 27 21 25 30 22 20 22 22 22 33 35 23 21 21 19 35 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H 2.4008 -0.7569 2.5333 2.3185 2.3038 2.5192 2.5221 -0.7242 -0.7318 2.5239 2.4192 2.5253 -1.1521 -0.9683 -1.1873 -1.1513 -0.7062 -0.9912 -0.7738 -0.9613 -0.6664 -0.7957 -0.7206 -0.9448 -0.9828 -0.7100 -0.9327 -0.7658 -0.7362 -0.7427 -0.9344 -0.9518 -0.9278 -0.9412 -0.9267 2.1952 -0.7045 -0.8642 -0.9093 -0.9533 -0.6598 0.3103 0.3037 1.9190 1.9674 2.1046 1.9639 2.1574 2.0924 2.0753 1.9759 1.9771 2.1058 2.1209 2.0736 1.9005 1.9206 1.8943 1.8951 1.8878 1.9300 1.9665 1.9342 1.9864 1.9719 1.8884 1.9374 1.9297 1.9781 1.9393 1.9700 1.9702 1.9751 1.9533 1.9490 1.9545 1.9516 1.9520 2.3300 1.9782 1.9640 1.9542 1.9486 1.9870 0.5878 0.5949 6.0935 4.7542 6.1012 6.0777 6.1368 6.0847 6.0862 4.7099 4.7158 6.1111 6.0873 6.0886 5.2223 5.0135 5.2628 5.2296 4.7848 5.0304 4.7723 4.9951 4.6446 4.7912 4.7983 4.9789 5.0233 4.6919 4.9635 4.7590 4.7283 4.7293 4.9449 4.9670 4.9400 4.9526 4.9432 6.8700 4.6862 4.8621 4.9218 4.9722 4.6372 0.1019 0.1014 3.5867 0.0353 3.2317 3.6399 3.3745 3.2746 3.2892 0.0384 0.0389 3.2297 3.3448 3.2850 0.0293 0.0343 0.0302 0.0266 0.0336 0.0308 0.0349 0.0319 0.0355 0.0326 0.0339 0.0286 0.0298 0.0401 0.0300 0.0368 0.0376 0.0383 0.0362 0.0357 0.0334 0.0370 0.0314 0.6048 0.0401 0.0381 0.0333 0.0324 0.0357 0.0000 0.0000 0.0000 0.0000 14.0291 0.0000 14.0275 14.0291 14.0272 0.0000 0.0000 14.0295 14.0278 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H H 3.134708 -0.815844 2.543045 3.137228 2.454100 2.523266 2.473418 -0.747105 -0.752722 2.546018 2.485991 2.464196 -1.106773 -0.944468 -1.070265 -1.089688 -0.537965 -0.956887 -0.809590 -0.933879 -0.932588 -1.031363 -0.545346 -1.090978 -0.945082 -0.723408 -1.041196 -0.796639 -0.780105 -0.769554 -0.901017 -0.908856 -1.055742 -0.899995 -1.040009 1.757840 -0.717608 -0.920056 -1.060111 -0.918496 -0.929254 0.124629 0.128152 2.354340 -0.711901 1.962987 2.345950 1.940831 1.956767 1.952351 -0.623104 -0.619506 1.974279 1.952248 1.941923 -0.851962 -0.788828 -0.781855 -0.825384 -0.710260 -0.720233 -0.697598 -0.694882 -0.679507 -0.798018 -0.721048 -0.828577 -0.689519 -0.593911 -0.802546 -0.662457 -0.663894 -0.638751 -0.738978 -0.720544 -0.835636 -0.723336 -0.818802 1.356667 -0.580301 -0.774809 -0.835167 -0.736880 -0.676828 0.401640 0.405038 2.399502 -0.730136 2.069305 2.402979 2.004559 2.044484 2.060163 -0.591665 -0.607037 2.118328 2.029837 2.028230 -0.886360 -0.792271 -0.824580 -0.861200 -0.739692 -0.809827 -0.677257 -0.789931 -0.643892 -0.847451 -0.679096 -0.935176 -0.802097 -0.570433 -0.867776 -0.647730 -0.650007 -0.621564 -0.769136 -0.788323 -0.860889 -0.775931 -0.880663 1.373240 -0.566610 -0.798425 -0.870302 -0.793025 -0.644287 0.372447 0.419690 -6.10615467 6.76050647 7.78382856 11.98238539 -21.14654692 -24.26784446 -10.48352126 -5.06214226 9.04115823 26.20868918 -306.8521 319.4146 -69.1816 -296.0822 -6.1071 -358.8083 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 Apr25-2024 22:22:29 Nodes: 1 Procs: 1 0 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Apr25-2024 22:22:30 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Apr25-2024 22:22:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 22:22:32 Nodes: 1 Procs: 1 Apr25-2024 22:22:33 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 22:22:34 Nodes: 1 Procs: 1 Apr25-2024 22:22:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 22:22:35 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -12.77800772 -12.94554735 -13.03242626 -13.06982122 -13.10314103 -13.11432545 -13.11958261 -13.13156192 -13.13421742 -13.13819435 -13.14042955 -13.14172544 -13.14236662 -13.14269380 -13.14291693 -13.14306527 -13.14319998 -13.14331936 -13.14340994 -13.14353686 -13.14376021 -13.14394477 -13.14429407 -13.14427315 -13.14505861 -13.14893184 -13.13784358 -13.15053584 -13.15284265 -13.15547057 -13.15846400 -13.16113899 -13.15901471 -13.16225952 -13.16734710 -13.16935958 -13.17217123 -13.17358621 -13.17563756 -13.17762490 -13.17842873 -13.17957818 -13.18036673 -13.18073462 -13.18042538 -13.16456714 -13.17445245 -13.13037792 -13.15509185 -13.15062906 -13.17033122 -13.17568361 -13.17200810 -13.17701468 -13.17991360 -13.18014943 -13.15090742 -13.17961456 -13.18091533 -13.18106630 -13.18158877 -13.18190265 -13.18242619 -13.18227728 -13.18270292 -13.18295852 -13.18316602 -13.18358127 -13.18395011 -13.18435325 -13.18484933 -13.18521384 -13.18548781 -13.18566443 -13.18581371 -13.18588460 -13.18592782 -13.18596451 -13.18597684 -13.18598723 -13.18599312 -13.18597029 -13.18596832 -13.18597220 -13.18597301 -13.18597599 -13.18596713 -13.18596423 -13.18596257 GEOMETRY CONVERGED