ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 01:41:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 01:41:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.43 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 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 0 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 01:41:20 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 0 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 01:41:20 Nodes: 1 Procs: 1 Mar08-2024 01:41:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 01:41:21 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1439.027399999999 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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.O ADF 2019 Mar08-2024 01:41:20 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar08-2024 01:41:18 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar08-2024 01:41:17 1 1 Hydrogen TZP 1 1 -9.23799134 0.02575872 0.00100000 F 0.00677599 0.00066667 F 0.02575872 0.00677599 0.02884230 0.01000000 F 0.00889664 0.00666667 F Cartesian 1439.027399999999 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.663 -6.602 -6.535 -6.501 -6.446 -6.374 -6.363 -6.334 -6.246 -6.133 -2.870 -2.623 -2.253 -2.239 -1.959 -1.874 -1.861 -1.493 -1.479 -1.254 A A A A A A A A A A A A A A A A A A A A 0.00000000033937 0.00023541942681 0.00021932173832 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 74 1 1 4.154580 -1.930853 1.661523 -2.950353 0.012311 0.221605 -0.028674 4.577450 1.599892 -0.296164 -4.891421 1.287087 3.169714 -2.784346 -1.042336 -4.024583 2.301835 1.329686 1.540582 2.586520 0.464558 0.296696 4.386834 -1.269320 -1.771618 -3.417019 -0.723168 1.459931 -2.604012 0.968343 3.872276 -0.272671 -0.673538 -3.859763 -2.480393 1.209746 4.314626 2.352340 0.228333 2.587812 1.793394 -1.984306 -2.129610 3.825642 -0.067996 0.870622 -4.074558 -1.184818 -3.533653 -1.843159 -1.660448 -3.725438 2.023777 -1.539133 -1.037633 -1.869517 0.995516 2.024880 0.033313 0.896703 -0.955821 1.700909 0.229189 -0.145601 3.517816 0.196203 -0.100271 -3.528789 0.211664 -2.698845 -1.792869 0.108567 2.897422 1.452915 -0.289956 2.969560 -1.554763 0.437994 -2.880801 2.069453 0.006990 2.341958 -3.346186 -1.199416 -3.182630 -2.594953 -2.179864 1 3 -3 4.154580 -1.930853 1.661523 Rho 0.3192961E+03 3,-3 2 3 -3 -2.950353 0.012311 0.221605 Rho 0.3188972E+03 3,-3 3 3 -3 -0.028674 4.577450 1.599892 Rho 0.3192403E+03 3,-3 4 3 -3 -0.296164 -4.891421 1.287087 Rho 0.3192856E+03 3,-3 5 3 -3 3.169714 -2.784346 -1.042336 Rho 0.3187379E+03 3,-3 6 3 -3 -4.024583 2.301835 1.329686 Rho 0.3192400E+03 3,-3 7 3 -3 1.540582 2.586520 0.464558 Rho 0.3188183E+03 3,-3 8 3 -3 0.296696 4.386834 -1.269320 Rho 0.3192504E+03 3,-3 9 3 -3 -1.771618 -3.417019 -0.723168 Rho 0.3189975E+03 3,-3 10 3 -3 1.459931 -2.604012 0.968343 Rho 0.3188991E+03 3,-3 11 3 -3 3.872276 -0.272671 -0.673538 Rho 0.3190019E+03 3,-3 12 3 -3 -3.859763 -2.480393 1.209746 Rho 0.3193027E+03 3,-3 13 3 -3 4.314626 2.352340 0.228333 Rho 0.3192579E+03 3,-3 14 3 -3 2.587812 1.793394 -1.984306 Rho 0.3192692E+03 3,-3 15 3 -3 -2.129610 3.825642 -0.067996 Rho 0.3189764E+03 3,-3 16 3 -3 0.870622 -4.074558 -1.184818 Rho 0.3191898E+03 3,-3 17 3 -3 -3.533653 -1.843159 -1.660448 Rho 0.3187515E+03 3,-3 18 3 -3 -3.725438 2.023777 -1.539133 Rho 0.3192506E+03 3,-3 19 3 -3 -1.037633 -1.869517 0.995516 Rho 0.3190567E+03 3,-3 20 3 -3 2.024880 0.033313 0.896703 Rho 0.3190628E+03 3,-3 21 3 -3 -0.955821 1.700909 0.229189 Rho 0.3190415E+03 3,-3 22 3 -3 -0.145601 3.517816 0.196203 Rho 0.4361415E+07 3,-3 23 3 -3 -0.100271 -3.528789 0.211664 Rho 0.4361416E+07 3,-3 24 3 -3 -2.698845 -1.792869 0.108567 Rho 0.4361416E+07 3,-3 25 3 -3 2.897422 1.452915 -0.289956 Rho 0.4361415E+07 3,-3 26 3 -3 2.969560 -1.554763 0.437994 Rho 0.4361416E+07 3,-3 27 3 -3 -2.880801 2.069453 0.006990 Rho 0.4361415E+07 3,-3 28 3 -3 2.341958 -3.346186 -1.199416 Rho 0.4273273E+00 3,-3 29 3 -3 -3.182630 -2.594953 -2.179864 Rho 0.4668596E+00 3,-3 30 3 -1 -2.204675 -2.642883 -0.332299 Rho 0.1136950E+00 |GRAD(Rho)| 0.3676131E-15 GRAD(Rho)x -0.1620239E-15 GRAD(Rho)y 0.3132599E-15 GRAD(Rho)z 0.1037107E-15 Laplacian 0.4195075E+00 (-1/4)Del**2(Rho)) -0.1048769E+00 Diamond 0.6069988E+00 Metallicity 0.4383045E+01 Ellipticity 0.6752713E-01 Gb(Abramov) 0.1465312E+00 Vb(Abramov) -0.1881856E+00 Hb(Abramov) -0.4165438E-01 Ex_ueg -0.4067932E-01 Ec_ueg -0.6161867E-02 Delta_ex -0.4210413E-01 Delta_ec 0.1131308E-01 Delta_et -0.1439278E+00 Pxc 0.6601785E+01 Qxc -0.3721720E+01 3,-1 31 3 -1 -1.807933 -1.845273 0.573715 Rho 0.1700212E+00 |GRAD(Rho)| 0.2422727E-14 GRAD(Rho)x -0.6216815E-15 GRAD(Rho)y 0.2180014E-14 GRAD(Rho)z -0.8547850E-15 Laplacian 0.6112800E+00 (-1/4)Del**2(Rho)) -0.1528200E+00 Diamond 0.1468697E+01 Metallicity 0.5882269E+01 Ellipticity 0.7517775E-01 Gb(Abramov) 0.2517014E+00 Vb(Abramov) -0.3505828E+00 Hb(Abramov) -0.9888140E-01 Ex_ueg -0.6956476E-01 Ec_ueg -0.9737250E-02 Delta_ex -0.6795879E-01 Delta_ec 0.1545854E-01 Delta_et -0.2103034E+00 Pxc 0.7144189E+01 Qxc -0.4396198E+01 3,-1 32 3 -1 -0.593697 -2.652234 0.618730 Rho 0.1090007E+00 |GRAD(Rho)| 0.2785482E-15 GRAD(Rho)x 0.1167178E-15 GRAD(Rho)y -0.2127340E-15 GRAD(Rho)z -0.1367857E-15 Laplacian 0.4110976E+00 (-1/4)Del**2(Rho)) -0.1027744E+00 Diamond 0.5627905E+00 Metallicity 0.4169175E+01 Ellipticity 0.7673920E-01 Gb(Abramov) 0.1399303E+00 Vb(Abramov) -0.1770863E+00 Hb(Abramov) -0.3715595E-01 Ex_ueg -0.3845539E-01 Ec_ueg -0.5873433E-02 Delta_ex -0.4081118E-01 Delta_ec 0.1112295E-01 Delta_et -0.1403162E+00 Pxc 0.6547345E+01 Qxc -0.3669095E+01 3,-1 33 3 +1 -1.359195 -2.672995 0.145198 Rho 0.4770480E-01 |GRAD(Rho)| 0.4816726E-14 GRAD(Rho)x 0.4145633E-14 GRAD(Rho)y -0.2364852E-14 GRAD(Rho)z 0.6496572E-15 Laplacian 0.1780624E+00 (-1/4)Del**2(Rho)) -0.4451561E-01 Diamond 0.4199856E-01 Metallicity 0.2428348E+01 Ellipticity -0.3043623E+01 Gb(Abramov) 0.4769364E-01 Vb(Abramov) -0.5087168E-01 Hb(Abramov) -0.3178032E-02 Ex_ueg -0.1277815E-01 Ec_ueg -0.2288402E-02 Delta_ex -0.1252620E-01 Delta_ec 0.1810749E-02 Delta_et -0.1800256E-01 Pxc 0.5583873E+01 Qxc -0.6917688E+01 3,+1 34 3 -1 1.853893 -3.571108 -1.178299 Rho 0.5195329E-01 |GRAD(Rho)| 0.6442077E-16 GRAD(Rho)x -0.6369060E-16 GRAD(Rho)y -0.2871454E-17 GRAD(Rho)z -0.9235700E-17 Laplacian 0.1333510E+00 (-1/4)Del**2(Rho)) -0.3333774E-01 Diamond 0.1138266E+00 Metallicity 0.3737995E+01 Ellipticity 0.8317418E-02 Gb(Abramov) 0.4299455E-01 Vb(Abramov) -0.5265135E-01 Hb(Abramov) -0.9656804E-02 Ex_ueg -0.1431756E-01 Ec_ueg -0.2523126E-02 Delta_ex -0.1282813E-01 Delta_ec 0.7087917E-02 Delta_et -0.7648094E-01 Pxc 0.5674534E+01 Qxc -0.1809859E+01 3,-1 35 3 -1 2.164886 2.049210 0.103698 Rho 0.1459938E+00 |GRAD(Rho)| 0.3745427E-15 GRAD(Rho)x 0.2350821E-15 GRAD(Rho)y 0.2265305E-15 GRAD(Rho)z 0.1835825E-15 Laplacian 0.6119577E+00 (-1/4)Del**2(Rho)) -0.1529894E+00 Diamond 0.1210093E+01 Metallicity 0.4558086E+01 Ellipticity 0.7319584E-02 Gb(Abramov) 0.2182161E+00 Vb(Abramov) -0.2834428E+00 Hb(Abramov) -0.6522668E-01 Ex_ueg -0.5677594E-01 Ec_ueg -0.8187555E-02 Delta_ex -0.6538291E-01 Delta_ec 0.1580879E-01 Delta_et -0.2100360E+00 Pxc 0.6934419E+01 Qxc -0.4135857E+01 3,-1 36 3 -1 3.612091 -1.757895 1.100993 Rho 0.2403965E+00 |GRAD(Rho)| 0.7746136E-15 GRAD(Rho)x 0.5091956E-15 GRAD(Rho)y -0.2034234E-15 GRAD(Rho)z 0.5471426E-15 Laplacian 0.8431937E+00 (-1/4)Del**2(Rho)) -0.2107984E+00 Diamond 0.3002418E+01 Metallicity 0.7595669E+01 Ellipticity 0.5973653E-02 Gb(Abramov) 0.4073915E+00 Vb(Abramov) -0.6039845E+00 Hb(Abramov) -0.1965930E+00 Ex_ueg -0.1103967E+00 Ec_ueg -0.1446653E-01 Delta_ex -0.1019951E+00 Delta_ec 0.1875384E-01 Delta_et -0.2603902E+00 Pxc 0.7631179E+01 Qxc -0.5438624E+01 3,-1 37 3 +1 2.936212 0.057932 0.064327 Rho 0.4722856E-01 |GRAD(Rho)| 0.3633301E-14 GRAD(Rho)x -0.3085765E-14 GRAD(Rho)y 0.1463260E-14 GRAD(Rho)z 0.1240080E-14 Laplacian 0.1713649E+00 (-1/4)Del**2(Rho)) -0.4284124E-01 Diamond 0.3435653E-01 Metallicity 0.2481412E+01 Ellipticity -0.2173097E+01 Gb(Abramov) 0.4627862E-01 Vb(Abramov) -0.4971600E-01 Hb(Abramov) -0.3437384E-02 Ex_ueg -0.1260834E-01 Ec_ueg -0.2262261E-02 Delta_ex -0.1176404E-01 Delta_ec 0.1286008E-02 Delta_et -0.1245287E-01 Pxc 0.5573336E+01 Qxc -0.9147722E+01 3,+1 38 3 -1 -2.825468 -0.821738 0.160040 Rho 0.1843776E+00 |GRAD(Rho)| 0.5363293E-15 GRAD(Rho)x -0.7845558E-16 GRAD(Rho)y 0.5305001E-15 GRAD(Rho)z 0.7968886E-17 Laplacian 0.8066026E+00 (-1/4)Del**2(Rho)) -0.2016506E+00 Diamond 0.2059256E+01 Metallicity 0.5102704E+01 Ellipticity 0.2261418E-01 Gb(Abramov) 0.3059277E+00 Vb(Abramov) -0.4102047E+00 Hb(Abramov) -0.1042770E+00 Ex_ueg -0.7750490E-01 Ec_ueg -0.1067942E-01 Delta_ex -0.9092632E-01 Delta_ec 0.1893689E-01 Delta_et -0.2569622E+00 Pxc 0.7257409E+01 Qxc -0.4801543E+01 3,-1 39 3 -1 3.052628 -2.212335 -0.347506 Rho 0.1494715E+00 |GRAD(Rho)| 0.4505595E-15 GRAD(Rho)x 0.5628873E-16 GRAD(Rho)y -0.3498449E-15 GRAD(Rho)z 0.2782876E-15 Laplacian 0.5484640E+00 (-1/4)Del**2(Rho)) -0.1371160E+00 Diamond 0.1133060E+01 Metallicity 0.5289272E+01 Ellipticity 0.1183852E+00 Gb(Abramov) 0.2122846E+00 Vb(Abramov) -0.2874533E+00 Hb(Abramov) -0.7516863E-01 Ex_ueg -0.5858635E-01 Ec_ueg -0.8409694E-02 Delta_ex -0.5911201E-01 Delta_ec 0.1439794E-01 Delta_et -0.1926491E+00 Pxc 0.6966526E+01 Qxc -0.4105589E+01 3,-1 40 3 -1 3.441757 -0.870281 -0.157018 Rho 0.1542851E+00 |GRAD(Rho)| 0.1360186E-15 GRAD(Rho)x -0.5975309E-16 GRAD(Rho)y -0.1220676E-15 GRAD(Rho)z -0.5488773E-17 Laplacian 0.5773403E+00 (-1/4)Del**2(Rho)) -0.1443351E+00 Diamond 0.1226755E+01 Metallicity 0.5297298E+01 Ellipticity 0.7933865E-01 Gb(Abramov) 0.2236544E+00 Vb(Abramov) -0.3029737E+00 Hb(Abramov) -0.7931929E-01 Ex_ueg -0.6111534E-01 Ec_ueg -0.8718382E-02 Delta_ex -0.6259096E-01 Delta_ec 0.1482883E-01 Delta_et -0.1988421E+00 Pxc 0.7009941E+01 Qxc -0.4220897E+01 3,-1 41 3 -1 -2.910301 0.985858 0.115858 Rho 0.9917330E-01 |GRAD(Rho)| 0.6339865E-13 GRAD(Rho)x -0.6272629E-13 GRAD(Rho)y 0.7135893E-14 GRAD(Rho)z -0.5820643E-14 Laplacian 0.4258880E+00 (-1/4)Del**2(Rho)) -0.1064720E+00 Diamond 0.5414761E+00 Metallicity 0.3438025E+01 Ellipticity 0.2846696E-01 Gb(Abramov) 0.1319902E+00 Vb(Abramov) -0.1575085E+00 Hb(Abramov) -0.2551823E-01 Ex_ueg -0.3390352E-01 Ec_ueg -0.5275001E-02 Delta_ex -0.4171900E-01 Delta_ec 0.1242462E-01 Delta_et -0.1547192E+00 Pxc 0.6427206E+01 Qxc -0.3357768E+01 3,-1 42 3 +1 -1.461223 2.812679 0.092166 Rho 0.4768092E-01 |GRAD(Rho)| 0.3762805E-16 GRAD(Rho)x -0.1802511E-16 GRAD(Rho)y 0.3239290E-16 GRAD(Rho)z -0.6454872E-17 Laplacian 0.1717168E+00 (-1/4)Del**2(Rho)) -0.4292919E-01 Diamond 0.3792012E-01 Metallicity 0.2515986E+01 Ellipticity -0.2685097E+01 Gb(Abramov) 0.4662100E-01 Vb(Abramov) -0.5031281E-01 Hb(Abramov) -0.3691809E-02 Ex_ueg -0.1276962E-01 Ec_ueg -0.2287090E-02 Delta_ex -0.1196079E-01 Delta_ec 0.1536887E-02 Delta_et -0.1512865E-01 Pxc 0.5583346E+01 Qxc -0.7782475E+01 3,+1 43 3 -1 -1.859736 1.877065 0.124701 Rho 0.1378100E+00 |GRAD(Rho)| 0.2523490E-15 GRAD(Rho)x -0.2523345E-15 GRAD(Rho)y -0.2578368E-17 GRAD(Rho)z 0.8216220E-18 Laplacian 0.4949841E+00 (-1/4)Del**2(Rho)) -0.1237460E+00 Diamond 0.9065570E+00 Metallicity 0.5118664E+01 Ellipticity 0.8820443E-01 Gb(Abramov) 0.1880664E+00 Vb(Abramov) -0.2523868E+00 Hb(Abramov) -0.6432037E-01 Ex_ueg -0.5257260E-01 Ec_ueg -0.7667807E-02 Delta_ex -0.5207307E-01 Delta_ec 0.1283427E-01 Delta_et -0.1687681E+00 Pxc 0.6856276E+01 Qxc -0.4057346E+01 3,-1 44 3 -1 -0.582783 2.559767 0.212559 Rho 0.1318897E+00 |GRAD(Rho)| 0.3007898E-15 GRAD(Rho)x 0.2193205E-15 GRAD(Rho)y 0.2053885E-15 GRAD(Rho)z 0.1373062E-16 Laplacian 0.4742748E+00 (-1/4)Del**2(Rho)) -0.1185687E+00 Diamond 0.8194772E+00 Metallicity 0.4965173E+01 Ellipticity 0.8376755E-01 Gb(Abramov) 0.1771648E+00 Vb(Abramov) -0.2357609E+00 Hb(Abramov) -0.5859612E-01 Ex_ueg -0.4958300E-01 Ec_ueg -0.7294478E-02 Delta_ex -0.4931311E-01 Delta_ec 0.1233285E-01 Delta_et -0.1608799E+00 Pxc 0.6797333E+01 Qxc -0.3998517E+01 3,-1 45 3 -1 0.092184 3.987230 -0.597327 Rho 0.2302835E+00 |GRAD(Rho)| 0.5236769E-14 GRAD(Rho)x -0.1338935E-14 GRAD(Rho)y -0.2757668E-14 GRAD(Rho)z 0.4245736E-14 Laplacian 0.8401161E+00 (-1/4)Del**2(Rho)) -0.2100290E+00 Diamond 0.2832799E+01 Metallicity 0.7096514E+01 Ellipticity 0.2409552E-01 Gb(Abramov) 0.3884317E+00 Vb(Abramov) -0.5668343E+00 Hb(Abramov) -0.1784027E+00 Ex_ueg -0.1042482E+00 Ec_ueg -0.1377002E-01 Delta_ex -0.1004480E+00 Delta_ec 0.1884279E-01 Delta_et -0.2608195E+00 Pxc 0.7570665E+01 Qxc -0.5330848E+01 3,-1 46 3 -1 -0.083711 4.090131 0.955722 Rho 0.2288792E+00 |GRAD(Rho)| 0.4878502E-15 GRAD(Rho)x -0.3071680E-16 GRAD(Rho)y -0.2744116E-15 GRAD(Rho)z -0.4021848E-15 Laplacian 0.8345556E+00 (-1/4)Del**2(Rho)) -0.2086389E+00 Diamond 0.2789223E+01 Metallicity 0.7071340E+01 Ellipticity 0.2533410E-01 Gb(Abramov) 0.3849854E+00 Vb(Abramov) -0.5613319E+00 Hb(Abramov) -0.1763465E+00 Ex_ueg -0.1034015E+00 Ec_ueg -0.1367375E-01 Delta_ex -0.9960101E-01 Delta_ec 0.1870884E-01 Delta_et -0.2587151E+00 Pxc 0.7562042E+01 Qxc -0.5323740E+01 3,-1 47 3 +1 1.778498 -3.107475 -0.378930 Rho 0.1484161E-01 |GRAD(Rho)| 0.4697342E-15 GRAD(Rho)x -0.9932436E-16 GRAD(Rho)y -0.2550618E-15 GRAD(Rho)z -0.3817438E-15 Laplacian 0.6975562E-01 (-1/4)Del**2(Rho)) -0.1743891E-01 Diamond 0.3693543E-02 Metallicity 0.8854603E+00 Ellipticity -0.1392605E+01 Gb(Abramov) 0.1419951E-01 Vb(Abramov) -0.1096012E-01 Hb(Abramov) 0.3239392E-02 Ex_ueg -0.2693766E-02 Ec_ueg -0.5922870E-03 Delta_ex -0.3617460E-02 Delta_ec 0.8863253E-03 Delta_et -0.7009385E-02 Pxc 0.4548075E+01 Qxc -0.4081414E+01 3,+1 48 3 -1 0.725630 -3.027358 0.602802 Rho 0.1323003E+00 |GRAD(Rho)| 0.8710446E-16 GRAD(Rho)x -0.7127274E-16 GRAD(Rho)y 0.1206175E-16 GRAD(Rho)z -0.4859936E-16 Laplacian 0.5419729E+00 (-1/4)Del**2(Rho)) -0.1354932E+00 Diamond 0.9556954E+00 Metallicity 0.4367539E+01 Ellipticity 0.2570290E-01 Gb(Abramov) 0.1889575E+00 Vb(Abramov) -0.2424217E+00 Hb(Abramov) -0.5346425E-01 Ex_ueg -0.4978892E-01 Ec_ueg -0.7320296E-02 Delta_ex -0.5657986E-01 Delta_ec 0.1441370E-01 Delta_et -0.1887547E+00 Pxc 0.6801489E+01 Qxc -0.3925422E+01 3,-1 49 3 -1 2.527308 -3.218730 -1.162020 Rho 0.3018829E+00 |GRAD(Rho)| 0.5978357E-12 GRAD(Rho)x 0.4520858E-12 GRAD(Rho)y 0.7950093E-13 GRAD(Rho)z 0.3830215E-12 Laplacian -0.1461005E+01 (-1/4)Del**2(Rho)) 0.3652513E+00 Diamond 0.4966129E+01 Metallicity -0.6407555E+01 Ellipticity 0.5304576E-02 Gb(Abramov) 0.1465605E+00 Vb(Abramov) -0.6583722E+00 Hb(Abramov) -0.5118117E+00 Ex_ueg -0.1495672E+00 Ec_ueg -0.1882187E-01 Delta_ex 0.1413872E+00 Delta_ec 0.5242027E-01 Delta_et -0.1209815E+01 Pxc 0.7946459E+01 Qxc 0.2697186E+01 3,-1 50 3 -1 2.157511 -2.113977 0.702379 Rho 0.1496207E+00 |GRAD(Rho)| 0.4762488E-15 GRAD(Rho)x -0.3547238E-15 GRAD(Rho)y -0.2486347E-15 GRAD(Rho)z 0.1979008E-15 Laplacian 0.6378674E+00 (-1/4)Del**2(Rho)) -0.1594669E+00 Diamond 0.1291946E+01 Metallicity 0.4555496E+01 Ellipticity 0.1225582E-01 Gb(Abramov) 0.2273863E+00 Vb(Abramov) -0.2953058E+00 Hb(Abramov) -0.6791949E-01 Ex_ueg -0.5866432E-01 Ec_ueg -0.8419239E-02 Delta_ex -0.6849064E-01 Delta_ec 0.1625202E-01 Delta_et -0.2164027E+00 Pxc 0.6967889E+01 Qxc -0.4214285E+01 3,-1 51 3 -1 0.746172 3.012200 0.327657 Rho 0.1370773E+00 |GRAD(Rho)| 0.3176725E-13 GRAD(Rho)x 0.1126182E-13 GRAD(Rho)y -0.2309067E-13 GRAD(Rho)z -0.1868557E-13 Laplacian 0.5813669E+00 (-1/4)Del**2(Rho)) -0.1453417E+00 Diamond 0.1068927E+01 Metallicity 0.4319553E+01 Ellipticity 0.1359721E-01 Gb(Abramov) 0.2015297E+00 Vb(Abramov) -0.2577177E+00 Hb(Abramov) -0.5618798E-01 Ex_ueg -0.5220024E-01 Ec_ueg -0.7621480E-02 Delta_ex -0.6120462E-01 Delta_ec 0.1531331E-01 Delta_et -0.2016453E+00 Pxc 0.6849095E+01 Qxc -0.3996825E+01 3,-1 52 3 -1 -2.471215 2.999336 -0.031103 Rho 0.1575968E+00 |GRAD(Rho)| 0.2661868E-13 GRAD(Rho)x -0.1189542E-13 GRAD(Rho)y -0.2380016E-13 GRAD(Rho)z 0.7781234E-15 Laplacian 0.5867980E+00 (-1/4)Del**2(Rho)) -0.1466995E+00 Diamond 0.1281133E+01 Metallicity 0.5399705E+01 Ellipticity 0.8898970E-01 Gb(Abramov) 0.2298220E+00 Vb(Abramov) -0.3129445E+00 Hb(Abramov) -0.8312250E-01 Ex_ueg -0.6287067E-01 Ec_ueg -0.8931576E-02 Delta_ex -0.6396899E-01 Delta_ec 0.1502672E-01 Delta_et -0.2021676E+00 Pxc 0.7039146E+01 Qxc -0.4257017E+01 3,-1 53 3 -1 -1.193456 3.666427 0.058294 Rho 0.1182015E+00 |GRAD(Rho)| 0.2769253E-12 GRAD(Rho)x -0.2719487E-12 GRAD(Rho)y 0.3814212E-13 GRAD(Rho)z -0.3573104E-13 Laplacian 0.4486889E+00 (-1/4)Del**2(Rho)) -0.1121722E+00 Diamond 0.6837733E+00 Metallicity 0.4372259E+01 Ellipticity 0.6517658E-01 Gb(Abramov) 0.1565225E+00 Vb(Abramov) -0.2008728E+00 Hb(Abramov) -0.4435027E-01 Ex_ueg -0.4284323E-01 Ec_ueg -0.6440254E-02 Delta_ex -0.4549841E-01 Delta_ec 0.1207638E-01 Delta_et -0.1548432E+00 Pxc 0.6652413E+01 Qxc -0.3767553E+01 3,-1 54 3 -1 3.402943 0.534562 -0.482164 Rho 0.1200921E+00 |GRAD(Rho)| 0.2153077E-15 GRAD(Rho)x -0.1565317E-16 GRAD(Rho)y -0.2128424E-15 GRAD(Rho)z 0.2846878E-16 Laplacian 0.4555925E+00 (-1/4)Del**2(Rho)) -0.1138981E+00 Diamond 0.7077209E+00 Metallicity 0.4421410E+01 Ellipticity 0.6899680E-01 Gb(Abramov) 0.1598638E+00 Vb(Abramov) -0.2058295E+00 Hb(Abramov) -0.4596567E-01 Ex_ueg -0.4375937E-01 Ec_ueg -0.6557478E-02 Delta_ex -0.4637405E-01 Delta_ec 0.1221817E-01 Delta_et -0.1571004E+00 Pxc 0.6673201E+01 Qxc -0.3795498E+01 3,-1 55 3 -1 -3.336304 2.043968 -0.829485 Rho 0.2289758E+00 |GRAD(Rho)| 0.5937473E-13 GRAD(Rho)x 0.2628811E-13 GRAD(Rho)y -0.2357608E-14 GRAD(Rho)z 0.5318586E-13 Laplacian 0.8380442E+00 (-1/4)Del**2(Rho)) -0.2095110E+00 Diamond 0.2798368E+01 Metallicity 0.7046858E+01 Ellipticity 0.2654713E-01 Gb(Abramov) 0.3857398E+00 Vb(Abramov) -0.5619685E+00 Hb(Abramov) -0.1762287E+00 Ex_ueg -0.1034597E+00 Ec_ueg -0.1368037E-01 Delta_ex -0.1000060E+00 Delta_ec 0.1874492E-01 Delta_et -0.2590536E+00 Pxc 0.7562637E+01 Qxc -0.5335100E+01 3,-1 56 3 -1 -3.498029 2.194169 0.723095 Rho 0.2281184E+00 |GRAD(Rho)| 0.8152747E-13 GRAD(Rho)x 0.5181863E-13 GRAD(Rho)y -0.9734726E-14 GRAD(Rho)z -0.6218355E-13 Laplacian 0.8341095E+00 (-1/4)Del**2(Rho)) -0.2085274E+00 Diamond 0.2772560E+01 Metallicity 0.7035970E+01 Ellipticity 0.2587113E-01 Gb(Abramov) 0.3835503E+00 Vb(Abramov) -0.5585732E+00 Hb(Abramov) -0.1750229E+00 Ex_ueg -0.1029435E+00 Ec_ueg -0.1362164E-01 Delta_ex -0.9943879E-01 Delta_ec 0.1867593E-01 Delta_et -0.2580500E+00 Pxc 0.7557348E+01 Qxc -0.5324435E+01 3,-1 57 3 -1 -0.206294 -4.267683 0.793383 Rho 0.2384161E+00 |GRAD(Rho)| 0.3842157E-14 GRAD(Rho)x 0.4576282E-15 GRAD(Rho)y 0.3105480E-14 GRAD(Rho)z -0.2215567E-14 Laplacian 0.8448369E+00 (-1/4)Del**2(Rho)) -0.2112092E+00 Diamond 0.2980437E+01 Metallicity 0.7477094E+01 Ellipticity 0.1089853E-01 Gb(Abramov) 0.4040114E+00 Vb(Abramov) -0.5968135E+00 Hb(Abramov) -0.1928021E+00 Ex_ueg -0.1091857E+00 Ec_ueg -0.1432969E-01 Delta_ex -0.1019842E+00 Delta_ec 0.1885518E-01 Delta_et -0.2617972E+00 Pxc 0.7619544E+01 Qxc -0.5408815E+01 3,-1 58 3 -1 0.426228 -3.816598 -0.541199 Rho 0.2150830E+00 |GRAD(Rho)| 0.1992470E-15 GRAD(Rho)x 0.6673264E-16 GRAD(Rho)y -0.1862388E-15 GRAD(Rho)z 0.2368982E-16 Laplacian 0.8122746E+00 (-1/4)Del**2(Rho)) -0.2030687E+00 Diamond 0.2521959E+01 Metallicity 0.6550187E+01 Ellipticity 0.1418000E-01 Gb(Abramov) 0.3570687E+00 Vb(Abramov) -0.5110688E+00 Hb(Abramov) -0.1540001E+00 Ex_ueg -0.9517578E-01 Ec_ueg -0.1273370E-01 Delta_ex -0.9541202E-01 Delta_ec 0.1856698E-01 Delta_et -0.2560008E+00 Pxc 0.7474321E+01 Qxc -0.5138802E+01 3,-1 59 3 -1 -0.991694 -3.457325 -0.280051 Rho 0.1562765E+00 |GRAD(Rho)| 0.1166973E-14 GRAD(Rho)x 0.6368061E-15 GRAD(Rho)y -0.9120868E-15 GRAD(Rho)z 0.3527045E-15 Laplacian 0.5685167E+00 (-1/4)Del**2(Rho)) -0.1421292E+00 Diamond 0.1232973E+01 Metallicity 0.5495737E+01 Ellipticity 0.7936994E-01 Gb(Abramov) 0.2249369E+00 Vb(Abramov) -0.3077446E+00 Hb(Abramov) -0.8280770E-01 Ex_ueg -0.6216938E-01 Ec_ueg -0.8846502E-02 Delta_ex -0.6188774E-01 Delta_ec 0.1466038E-01 Delta_et -0.1971828E+00 Pxc 0.7027566E+01 Qxc -0.4221429E+01 3,-1 60 3 -1 2.441212 0.699805 0.332821 Rho 0.1135523E+00 |GRAD(Rho)| 0.1664116E-15 GRAD(Rho)x 0.7198425E-16 GRAD(Rho)y 0.5298360E-16 GRAD(Rho)z 0.1403703E-15 Laplacian 0.4183260E+00 (-1/4)Del**2(Rho)) -0.1045815E+00 Diamond 0.5988628E+00 Metallicity 0.4386228E+01 Ellipticity 0.8600394E-01 Gb(Abramov) 0.1461741E+00 Vb(Abramov) -0.1877666E+00 Hb(Abramov) -0.4159255E-01 Ex_ueg -0.4061122E-01 Ec_ueg -0.6153071E-02 Delta_ex -0.4189347E-01 Delta_ec 0.1114240E-01 Delta_et -0.1415088E+00 Pxc 0.6600155E+01 Qxc -0.3759825E+01 3,-1 61 3 -1 2.729285 1.635166 -1.207250 Rho 0.2329195E+00 |GRAD(Rho)| 0.2892272E-15 GRAD(Rho)x -0.1233144E-15 GRAD(Rho)y -0.2817570E-16 GRAD(Rho)z -0.2601001E-15 Laplacian 0.8509729E+00 (-1/4)Del**2(Rho)) -0.2127432E+00 Diamond 0.2912639E+01 Metallicity 0.7140148E+01 Ellipticity 0.2588108E-01 Gb(Abramov) 0.3949985E+00 Vb(Abramov) -0.5772538E+00 Hb(Abramov) -0.1822553E+00 Ex_ueg -0.1058424E+00 Ec_ueg -0.1395103E-01 Delta_ex -0.1020679E+00 Delta_ec 0.1905939E-01 Delta_et -0.2641057E+00 Pxc 0.7586705E+01 Qxc -0.5355258E+01 3,-1 62 3 -1 3.664689 1.939126 -0.009397 Rho 0.2324311E+00 |GRAD(Rho)| 0.1126639E-11 GRAD(Rho)x -0.9151503E-12 GRAD(Rho)y -0.5647944E-12 GRAD(Rho)z -0.3358908E-12 Laplacian 0.8385986E+00 (-1/4)Del**2(Rho)) -0.2096497E+00 Diamond 0.2863716E+01 Metallicity 0.7220203E+01 Ellipticity 0.2139337E-01 Gb(Abramov) 0.3920520E+00 Vb(Abramov) -0.5744543E+00 Hb(Abramov) -0.1824023E+00 Ex_ueg -0.1055465E+00 Ec_ueg -0.1391747E-01 Delta_ex -0.1005326E+00 Delta_ec 0.1880039E-01 Delta_et -0.2605205E+00 Pxc 0.7583747E+01 Qxc -0.5347367E+01 3,-1 63 3 -1 -3.123838 -1.840655 -0.835877 Rho 0.1414984E+00 |GRAD(Rho)| 0.7936800E-16 GRAD(Rho)x 0.3393553E-16 GRAD(Rho)y -0.4829782E-17 GRAD(Rho)z -0.7158445E-16 Laplacian 0.5160302E+00 (-1/4)Del**2(Rho)) -0.1290076E+00 Diamond 0.1003765E+01 Metallicity 0.5130863E+01 Ellipticity 0.1384709E+00 Gb(Abramov) 0.1963251E+00 Vb(Abramov) -0.2636425E+00 Hb(Abramov) -0.6731750E-01 Ex_ueg -0.5445699E-01 Ec_ueg -0.7901528E-02 Delta_ex -0.5494088E-01 Delta_ec 0.1383627E-01 Delta_et -0.1838190E+00 Pxc 0.6891957E+01 Qxc -0.3970788E+01 3,-1 64 3 -1 -3.328032 -2.165725 0.705520 Rho 0.2419260E+00 |GRAD(Rho)| 0.5018261E-14 GRAD(Rho)x 0.3381572E-14 GRAD(Rho)y 0.1579357E-14 GRAD(Rho)z -0.3354630E-14 Laplacian 0.8490444E+00 (-1/4)Del**2(Rho)) -0.2122611E+00 Diamond 0.3056052E+01 Metallicity 0.7623484E+01 Ellipticity 0.1547941E-02 Gb(Abramov) 0.4112023E+00 Vb(Abramov) -0.6101435E+00 Hb(Abramov) -0.1989412E+00 Ex_ueg -0.1113341E+00 Ec_ueg -0.1457235E-01 Delta_ex -0.1029237E+00 Delta_ec 0.1893914E-01 Delta_et -0.2634241E+00 Pxc 0.7640094E+01 Qxc -0.5434445E+01 3,-1 65 3 -1 2.467103 -0.705145 0.674878 Rho 0.1631456E+00 |GRAD(Rho)| 0.8309400E-12 GRAD(Rho)x 0.4189550E-12 GRAD(Rho)y -0.6986437E-12 GRAD(Rho)z -0.1638137E-12 Laplacian 0.5838740E+00 (-1/4)Del**2(Rho)) -0.1459685E+00 Diamond 0.1333605E+01 Metallicity 0.5748919E+01 Ellipticity 0.7558691E-01 Gb(Abramov) 0.2371725E+00 Vb(Abramov) -0.3283765E+00 Hb(Abramov) -0.9120402E-01 Ex_ueg -0.6583934E-01 Ec_ueg -0.9290263E-02 Delta_ex -0.6423884E-01 Delta_ec 0.1489836E-01 Delta_et -0.2015582E+00 Pxc 0.7086919E+01 Qxc -0.4311805E+01 3,-1 66 3 -1 -3.261279 -2.425156 -2.060566 Rho 0.3363602E+00 |GRAD(Rho)| 0.1613444E-13 GRAD(Rho)x 0.4271567E-14 GRAD(Rho)y 0.1427943E-13 GRAD(Rho)z 0.6178338E-14 Laplacian -0.1725165E+01 (-1/4)Del**2(Rho)) 0.4312914E+00 Diamond 0.6377045E+01 Metallicity -0.6498156E+01 Ellipticity 0.7361403E-02 Gb(Abramov) 0.1795722E+00 Vb(Abramov) -0.7904357E+00 Hb(Abramov) -0.6108635E+00 Ex_ueg -0.1727658E+00 Ec_ueg -0.2135562E-01 Delta_ex 0.1752687E+00 Delta_ec 0.6005102E-01 Delta_et -0.1455435E+01 Pxc 0.8089946E+01 Qxc 0.2918663E+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 36 46 51 45 53 44 38 41 57 59 48 58 32 30 64 63 31 35 54 62 61 60 39 49 50 40 65 56 52 55 43 34 66 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 29 1.744345 1.762623 1.944875 1.760277 2.025055 1.989647 1.826119 2.069476 1.746905 1.918281 1.965199 1.786242 2.060644 2.046801 1.741555 1.956744 1.884723 1.922333 2.018693 1.756717 1.755735 2.045668 1.934765 1.012678 1.913420 1.922020 1.903896 1.764019 1.911573 1.762383 1.972498 1.641819 0.978879 1.744349 1.762634 1.945221 1.760291 2.025332 1.989839 1.826385 2.069613 1.746936 1.918543 1.965543 1.786333 2.060802 2.046942 1.741560 1.957879 1.885035 1.922649 2.019025 1.756740 1.755746 2.045769 1.935565 1.012741 1.913931 1.922192 1.904025 1.764031 1.911752 1.762394 1.972582 1.644727 0.978976 20 23 23 21 25 23 23 24 21 23 23 22 25 24 20 23 23 23 25 23 20 24 23 16 23 23 23 22 23 23 25 22 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 O W O W O W O W O W O W O O O O O O O O O O O O O O O H H -0.8133 2.3037 -0.9588 2.3800 -0.8524 2.4546 -0.8222 2.3192 -0.8204 2.4252 -0.8526 2.2989 -0.9962 -0.8447 -1.0040 -0.9866 -0.9746 -0.8091 -0.8397 -0.8314 -0.9817 -0.8721 -0.8110 -0.8449 -0.9523 -0.9564 -0.9850 0.3027 0.3256 1.9623 2.1187 1.9343 2.1141 1.9556 2.1019 1.9616 2.1174 1.8774 2.1101 1.9551 2.1195 1.9257 1.9558 1.9434 1.9337 1.9403 1.9642 1.9580 1.9588 1.9373 1.9565 1.8852 1.9562 1.9480 1.9466 1.9440 0.5306 0.5684 4.8161 6.1579 4.9950 6.1315 4.8646 6.1077 4.8260 6.1485 4.9120 6.1305 4.8655 6.1554 5.0417 4.8564 5.0260 5.0223 4.9993 4.8096 4.8486 4.8393 5.0092 4.8819 4.8929 4.8564 4.9680 4.9733 5.0059 0.1667 0.1060 0.0349 3.3920 0.0296 3.3467 0.0323 3.3079 0.0346 3.3874 0.0310 3.3056 0.0321 3.3985 0.0288 0.0326 0.0346 0.0306 0.0349 0.0353 0.0332 0.0333 0.0351 0.0336 0.0329 0.0324 0.0363 0.0365 0.0352 0.0000 0.0000 0.0000 14.0276 0.0000 14.0277 0.0000 14.0279 0.0000 14.0274 0.0000 14.0286 0.0000 14.0277 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 O W O W O W O W O W O W O O O O O O O O O O O O O O O H H -0.856154 2.418718 -0.941344 2.434573 -0.903558 2.459962 -0.863351 2.420197 -0.653798 2.461754 -0.903729 2.418417 -0.982585 -0.895872 -0.967315 -0.953786 -0.978097 -0.848552 -0.886070 -0.883083 -0.989907 -0.816005 -0.604717 -0.896146 -0.951878 -0.965518 -0.995780 0.037795 0.085827 -0.740334 1.914157 -0.688137 1.911458 -0.810010 1.933077 -0.764168 1.928733 -0.789024 1.937488 -0.805048 1.914801 -0.754056 -0.789534 -0.772789 -0.747127 -0.804449 -0.742411 -0.788232 -0.764085 -0.844661 -0.732929 -0.804927 -0.786682 -0.775223 -0.784070 -0.728531 0.312242 0.364472 -0.741809 2.035759 -0.803542 2.053810 -0.814062 2.077861 -0.767401 2.063280 -0.746841 2.031318 -0.811795 2.050951 -0.817081 -0.804732 -0.905245 -0.802472 -0.859905 -0.724448 -0.797144 -0.790714 -0.855960 -0.774286 -0.891603 -0.788637 -0.808322 -0.851161 -0.905992 0.285710 0.464464 -1.17186770 -9.99931391 -2.34370425 10.33694840 -48.70692870 14.35473319 9.93757025 -65.13507178 15.02455486 113.84200048 -194.6401 227.7894 -45.8925 -216.9497 -21.8154 -251.5083 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 0 Mar08-2024 01:41:17 Nodes: 1 Procs: 1 Mar08-2024 01:41:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 01:41:20 Nodes: 1 Procs: 1 Mar08-2024 01:41:20 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 01:41:21 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -9.23799134 -9.23907283 -9.23980786 -9.24037621 -9.24107708 -9.24129597 -9.24149186 -9.24171717 -9.24180705 -9.24188690 -9.24193398 -9.24195061 -9.24198887 -9.24203279 -9.24208832 -9.24218370 -9.24229507 -9.24247782 -9.24284971 -9.24279936 -9.24293323 -9.24275935 -9.24311096 -9.24314501 -9.24308894 -9.24313292 -9.24304294 -9.24298287 -9.24288835 -9.24285714 -9.24280033 -9.24286687 -9.24282640 -9.24255993 -9.24272974 -9.24275895 GEOMETRY CONVERGED