ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 07:09:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.53 0.04 2.19 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 Jun13-2024 07:09:21 Nodes: 1 Procs: 1 Jun13-2024 07:09:23 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 07:09:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.05 1.85 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun13-2024 07:09:21 Nodes: 1 Procs: 1 Jun13-2024 07:09:23 Nodes: 1 Procs: 1 0 Jun13-2024 07:09:26 Nodes: 1 Procs: 1 Jun13-2024 07:09:28 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 07:09:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 2.13 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 Jun13-2024 07:09:21 Nodes: 1 Procs: 1 Jun13-2024 07:09:23 Nodes: 1 Procs: 1 0 Jun13-2024 07:09:26 Nodes: 1 Procs: 1 Jun13-2024 07:09:28 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 07:09:31 Nodes: 1 Procs: 1 Jun13-2024 07:09:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 07:09:35 Hydrogen (TZP) c11-12 c11-12 c11-12 c11-12 c11-12 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.82 0.04 2.96 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 Jun13-2024 07:09:21 Nodes: 1 Procs: 1 Jun13-2024 07:09:23 Nodes: 1 Procs: 1 0 Jun13-2024 07:09:26 Nodes: 1 Procs: 1 Jun13-2024 07:09:28 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 07:09:31 Nodes: 1 Procs: 1 Jun13-2024 07:09:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 07:09:35 Nodes: 1 Procs: 1 Jun13-2024 07:09:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 07:09:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1437.0293999999988 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019.304 Jun13-2024 07:09:38 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun13-2024 07:09:33 1 1 Oxygen TZP 1s t21.As ADF 2019.304 Jun13-2024 07:09:28 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun13-2024 07:09:23 1 1 Hydrogen TZP 1 1 -9.34947921 0.34614543 0.00100000 F 0.08475775 0.00066667 F 0.34614543 0.08475775 0.27434405 0.01000000 F 0.05642864 0.00666667 F Cartesian 1437.0293999999988 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1.036334 Rho 0.3189324E+03 3,-3 10 3 -3 -1.139687 2.383731 -1.499669 Rho 0.3189320E+03 3,-3 11 3 -3 1.031703 -2.831229 2.596351 Rho 0.3192707E+03 3,-3 12 3 -3 2.911151 -1.068139 3.402325 Rho 0.3192783E+03 3,-3 13 3 -3 3.645585 0.081986 -1.474936 Rho 0.3192705E+03 3,-3 14 3 -3 3.003246 -2.474959 -2.056944 Rho 0.3192781E+03 3,-3 15 3 -3 1.133490 2.558819 -3.032016 Rho 0.3187468E+03 3,-3 16 3 -3 -0.947466 0.991918 -4.006535 Rho 0.3193542E+03 3,-3 17 3 -3 -3.029718 3.251512 0.423904 Rho 0.3192752E+03 3,-3 18 3 -3 -3.866546 1.420285 -1.419616 Rho 0.3192751E+03 3,-3 19 3 -3 -2.179151 1.264848 3.698379 Rho 0.3193538E+03 3,-3 20 3 -3 -2.527247 -1.415139 3.046599 Rho 0.3187462E+03 3,-3 21 3 -3 -0.728201 1.694605 1.303791 Rho 0.3189737E+03 3,-3 22 3 -3 1.924448 0.947466 1.890194 Rho 0.3190902E+03 3,-3 23 3 -3 1.092312 0.921800 -0.700833 Rho 0.3189388E+03 3,-3 24 3 -3 1.393636 3.450391 0.642016 Rho 0.3192420E+03 3,-3 25 3 -3 -1.378716 -0.096586 -1.426302 Rho 0.3189742E+03 3,-3 26 3 -3 -2.288649 -2.630360 -0.547193 Rho 0.3192412E+03 3,-3 27 3 -3 -0.504576 -1.057093 1.073252 Rho 0.3189405E+03 3,-3 28 3 -3 0.454228 -2.223943 -1.190472 Rho 0.3190908E+03 3,-3 29 3 -3 0.982563 1.849729 0.788163 Rho 0.4276102E+05 3,-3 30 3 -3 -0.989425 -1.598467 -0.527270 Rho 0.4276102E+05 3,-3 31 3 -3 -3.195441 -1.256568 3.743014 Rho 0.4635161E+00 3,-3 32 3 -3 0.922115 2.962292 -3.897546 Rho 0.4635138E+00 3,-3 33 3 -1 -1.929592 0.787568 -0.871733 Rho 0.4318251E-01 |GRAD(Rho)| 0.8312572E-16 GRAD(Rho)x 0.2794552E-16 GRAD(Rho)y 0.5059412E-16 GRAD(Rho)z -0.5974250E-16 Laplacian 0.1630276E+00 (-1/4)Del**2(Rho)) -0.4075691E-01 Diamond 0.6645731E-01 Metallicity 0.2246631E+01 Ellipticity 0.5661942E-01 Gb(Abramov) 0.4243223E-01 Vb(Abramov) -0.4410754E-01 Hb(Abramov) -0.1675318E-02 Ex_ueg -0.1118911E-01 Ec_ueg -0.2041647E-02 Delta_ex -0.1286981E-01 Delta_ec 0.4745449E-02 Delta_et -0.4812031E-01 Pxc 0.5480434E+01 Qxc -0.2712032E+01 3,-1 34 3 -1 -3.043529 -1.288800 3.585604 Rho 0.3362528E+00 |GRAD(Rho)| 0.6819059E-15 GRAD(Rho)x -0.6062020E-15 GRAD(Rho)y 0.2631895E-15 GRAD(Rho)z -0.1680657E-15 Laplacian -0.1752559E+01 (-1/4)Del**2(Rho)) 0.4381398E+00 Diamond 0.6375984E+01 Metallicity -0.6393180E+01 Ellipticity 0.1699263E-02 Gb(Abramov) 0.1747579E+00 Vb(Abramov) -0.7876556E+00 Hb(Abramov) -0.6128977E+00 Ex_ueg -0.1726923E+00 Ec_ueg -0.2134763E-01 Delta_ex 0.1783685E+00 Delta_ec 0.6039923E-01 Delta_et -0.1465979E+01 Pxc 0.8089531E+01 Qxc 0.2953159E+01 3,-1 35 3 +1 -0.313102 1.870771 -0.309149 Rho 0.1111265E-01 |GRAD(Rho)| 0.1250720E-14 GRAD(Rho)x -0.5889693E-15 GRAD(Rho)y -0.2159451E-16 GRAD(Rho)z -0.1103154E-14 Laplacian 0.4224842E-01 (-1/4)Del**2(Rho)) -0.1056210E-01 Diamond 0.1491044E-02 Metallicity 0.9026066E+00 Ellipticity -0.1473906E+01 Gb(Abramov) 0.8630307E-02 Vb(Abramov) -0.6698510E-02 Hb(Abramov) 0.1931797E-02 Ex_ueg -0.1831506E-02 Ec_ueg -0.4187622E-03 Delta_ex -0.2024703E-02 Delta_ec 0.5297106E-03 Delta_et -0.3912658E-02 Pxc 0.4373619E+01 Qxc -0.3822281E+01 3,+1 36 3 +1 0.323644 0.704426 2.077382 Rho 0.1147240E-01 |GRAD(Rho)| 0.1824110E-12 GRAD(Rho)x 0.7209847E-13 GRAD(Rho)y 0.1123239E-12 GRAD(Rho)z -0.1243340E-12 Laplacian 0.4760513E-01 (-1/4)Del**2(Rho)) -0.1190128E-01 Diamond 0.1517201E-02 Metallicity 0.8447277E+00 Ellipticity -0.1271841E+01 Gb(Abramov) 0.9609746E-02 Vb(Abramov) -0.7318209E-02 Hb(Abramov) 0.2291537E-02 Ex_ueg -0.1910986E-02 Ec_ueg -0.4352684E-03 Delta_ex -0.2227680E-02 Delta_ec 0.4665443E-03 Delta_et -0.3579000E-02 Pxc 0.4390363E+01 Qxc -0.4774853E+01 3,+1 37 3 +1 -1.783478 -0.274438 0.189423 Rho 0.1104890E-01 |GRAD(Rho)| 0.2470976E-16 GRAD(Rho)x 0.1652461E-16 GRAD(Rho)y 0.1417507E-16 GRAD(Rho)z 0.1168662E-16 Laplacian 0.4202027E-01 (-1/4)Del**2(Rho)) -0.1050507E-01 Diamond 0.1467519E-02 Metallicity 0.8988473E+00 Ellipticity -0.1467419E+01 Gb(Abramov) 0.8577120E-02 Vb(Abramov) -0.6649173E-02 Hb(Abramov) 0.1927947E-02 Ex_ueg -0.1817511E-02 Ec_ueg -0.4158427E-03 Delta_ex -0.2009484E-02 Delta_ec 0.5246460E-03 Delta_et -0.3871647E-02 Pxc 0.4370669E+01 Qxc -0.3830172E+01 3,+1 38 3 -1 -2.238406 0.316023 1.712232 Rho 0.1352870E+00 |GRAD(Rho)| 0.4433085E-15 GRAD(Rho)x -0.1563013E-15 GRAD(Rho)y 0.1199399E-16 GRAD(Rho)z -0.4146667E-15 Laplacian 0.5231199E+00 (-1/4)Del**2(Rho)) -0.1307800E+00 Diamond 0.9467787E+00 Metallicity 0.4696473E+01 Ellipticity 0.4866262E-01 Gb(Abramov) 0.1895541E+00 Vb(Abramov) -0.2483282E+00 Hb(Abramov) -0.5877410E-01 Ex_ueg -0.5129318E-01 Ec_ueg -0.7508428E-02 Delta_ex -0.5489796E-01 Delta_ec 0.1382304E-01 Delta_et -0.1816434E+00 Pxc 0.6831414E+01 Qxc -0.3971481E+01 3,-1 39 3 +1 -1.817428 1.243447 0.876447 Rho 0.3207135E-01 |GRAD(Rho)| 0.1526105E-11 GRAD(Rho)x 0.1456945E-11 GRAD(Rho)y 0.4382295E-12 GRAD(Rho)z 0.1194279E-12 Laplacian 0.1240027E+00 (-1/4)Del**2(Rho)) -0.3100068E-01 Diamond 0.1832019E-01 Metallicity 0.1799053E+01 Ellipticity -0.2325329E+01 Gb(Abramov) 0.2996243E-01 Vb(Abramov) -0.2892419E-01 Hb(Abramov) 0.1038248E-02 Ex_ueg -0.7525605E-02 Ec_ueg -0.1450937E-02 Delta_ex -0.7893505E-02 Delta_ec 0.1472833E-02 Delta_et -0.1381801E-01 Pxc 0.5186722E+01 Qxc -0.5359403E+01 3,+1 40 3 +1 0.833774 -1.420161 0.251869 Rho 0.9406462E-02 |GRAD(Rho)| 0.1126723E-16 GRAD(Rho)x 0.1102669E-16 GRAD(Rho)y 0.1564069E-17 GRAD(Rho)z 0.1707704E-17 Laplacian 0.3877297E-01 (-1/4)Del**2(Rho)) -0.9693243E-02 Diamond 0.1032738E-02 Metallicity 0.7449513E+00 Ellipticity -0.1295077E+01 Gb(Abramov) 0.7665661E-02 Vb(Abramov) -0.5638079E-02 Hb(Abramov) 0.2027582E-02 Ex_ueg -0.1466516E-02 Ec_ueg -0.3412063E-03 Delta_ex -0.1756227E-02 Delta_ec 0.4458078E-03 Delta_et -0.3196603E-02 Pxc 0.4298033E+01 Qxc -0.3939425E+01 3,+1 41 3 +1 0.337693 -0.464185 -0.981552 Rho 0.9614194E-02 |GRAD(Rho)| 0.2359948E-14 GRAD(Rho)x 0.6151897E-16 GRAD(Rho)y 0.7707042E-15 GRAD(Rho)z -0.2229706E-14 Laplacian 0.3517373E-01 (-1/4)Del**2(Rho)) -0.8793432E-02 Diamond 0.7948971E-03 Metallicity 0.8516273E+00 Ellipticity -0.1083695E+01 Gb(Abramov) 0.7110409E-02 Vb(Abramov) -0.5427386E-02 Hb(Abramov) 0.1683023E-02 Ex_ueg -0.1509856E-02 Ec_ueg -0.3505834E-03 Delta_ex -0.1536217E-02 Delta_ec 0.2862654E-03 Delta_et -0.2176570E-02 Pxc 0.4306697E+01 Qxc -0.5366407E+01 3,+1 42 3 +1 0.123852 -0.199638 -0.190847 Rho 0.9109756E-02 |GRAD(Rho)| 0.2751046E-14 GRAD(Rho)x -0.2291142E-14 GRAD(Rho)y -0.1427815E-14 GRAD(Rho)z -0.5294035E-15 Laplacian 0.3296411E-01 (-1/4)Del**2(Rho)) -0.8241028E-02 Diamond 0.1140886E-02 Metallicity 0.8306468E+00 Ellipticity -0.2147719E+01 Gb(Abramov) 0.6634916E-02 Vb(Abramov) -0.5028804E-02 Hb(Abramov) 0.1606112E-02 Ex_ueg -0.1405165E-02 Ec_ueg -0.3278453E-03 Delta_ex -0.1605995E-02 Delta_ec 0.6029330E-03 Delta_et -0.4071464E-02 Pxc 0.4286062E+01 Qxc -0.2663638E+01 3,+1 43 3 +1 0.101659 -0.728655 -1.736076 Rho 0.1146178E-01 |GRAD(Rho)| 0.1892259E-16 GRAD(Rho)x -0.6564174E-18 GRAD(Rho)y 0.1666509E-16 GRAD(Rho)z -0.8939152E-17 Laplacian 0.4756593E-01 (-1/4)Del**2(Rho)) -0.1189148E-01 Diamond 0.1513521E-02 Metallicity 0.8441189E+00 Ellipticity -0.1271122E+01 Gb(Abramov) 0.9600626E-02 Vb(Abramov) -0.7309769E-02 Hb(Abramov) 0.2290857E-02 Ex_ueg -0.1908626E-02 Ec_ueg -0.4347800E-03 Delta_ex -0.2225130E-02 Delta_ec 0.4658874E-03 Delta_et -0.3573513E-02 Pxc 0.4389867E+01 Qxc -0.4776112E+01 3,+1 44 3 -1 -1.896747 0.760403 3.145685 Rho 0.2418348E+00 |GRAD(Rho)| 0.3417391E-15 GRAD(Rho)x 0.6174531E-16 GRAD(Rho)y -0.3359943E-15 GRAD(Rho)z 0.8998878E-17 Laplacian 0.9545166E+00 (-1/4)Del**2(Rho)) -0.2386292E+00 Diamond 0.3355673E+01 Metallicity 0.6776848E+01 Ellipticity 0.4804464E-02 Gb(Abramov) 0.4286117E+00 Vb(Abramov) -0.6185942E+00 Hb(Abramov) -0.1899825E+00 Ex_ueg -0.1112782E+00 Ec_ueg -0.1456604E-01 Delta_ex -0.1152846E+00 Delta_ec 0.2055611E-01 Delta_et -0.2826589E+00 Pxc 0.7639565E+01 Qxc -0.5608289E+01 3,-1 45 3 +1 -1.505761 1.133839 -1.216852 Rho 0.3201010E-01 |GRAD(Rho)| 0.2446292E-16 GRAD(Rho)x 0.2231330E-16 GRAD(Rho)y 0.5944143E-17 GRAD(Rho)z -0.8075784E-17 Laplacian 0.1237240E+00 (-1/4)Del**2(Rho)) -0.3093101E-01 Diamond 0.1820981E-01 Metallicity 0.1797370E+01 Ellipticity -0.2317297E+01 Gb(Abramov) 0.2988641E-01 Vb(Abramov) -0.2884182E-01 Hb(Abramov) 0.1044594E-02 Ex_ueg -0.7506446E-02 Ec_ueg -0.1447749E-02 Delta_ex -0.7869883E-02 Delta_ec 0.1466638E-02 Delta_et -0.1375501E-01 Pxc 0.5184909E+01 Qxc -0.5365935E+01 3,+1 46 3 +1 0.247752 0.205672 0.526837 Rho 0.9086160E-02 |GRAD(Rho)| 0.1678319E-16 GRAD(Rho)x -0.9915007E-17 GRAD(Rho)y -0.1206103E-16 GRAD(Rho)z 0.6156283E-17 Laplacian 0.3290479E-01 (-1/4)Del**2(Rho)) -0.8226197E-02 Diamond 0.1128806E-02 Metallicity 0.8285551E+00 Ellipticity -0.2103891E+01 Gb(Abramov) 0.6620107E-02 Vb(Abramov) -0.5014018E-02 Hb(Abramov) 0.1606089E-02 Ex_ueg -0.1400314E-02 Ec_ueg -0.3267844E-03 Delta_ex -0.1599578E-02 Delta_ec 0.5973478E-03 Delta_et -0.4033664E-02 Pxc 0.4285133E+01 Qxc -0.2677800E+01 3,+1 47 3 -1 -1.584791 1.713794 0.493928 Rho 0.4339334E-01 |GRAD(Rho)| 0.2883984E-16 GRAD(Rho)x -0.9507945E-18 GRAD(Rho)y -0.7386458E-17 GRAD(Rho)z 0.2786167E-16 Laplacian 0.1639725E+00 (-1/4)Del**2(Rho)) -0.4099312E-01 Diamond 0.6730971E-01 Metallicity 0.2251890E+01 Ellipticity 0.5552689E-01 Gb(Abramov) 0.4271409E-01 Vb(Abramov) -0.4443505E-01 Hb(Abramov) -0.1720963E-02 Ex_ueg -0.1126201E-01 Ec_ueg -0.2053075E-02 Delta_ex -0.1296139E-01 Delta_ec 0.4774924E-02 Delta_et -0.4848213E-01 Pxc 0.5485433E+01 Qxc -0.2714471E+01 3,-1 48 3 -1 -1.788139 2.070949 -0.952495 Rho 0.1482138E+00 |GRAD(Rho)| 0.4129382E-12 GRAD(Rho)x -0.3069355E-12 GRAD(Rho)y -0.1299032E-12 GRAD(Rho)z 0.2437902E-12 Laplacian 0.5648775E+00 (-1/4)Del**2(Rho)) -0.1412194E+00 Diamond 0.1144825E+01 Metallicity 0.5063762E+01 Ellipticity 0.4700740E-01 Gb(Abramov) 0.2133298E+00 Vb(Abramov) -0.2854402E+00 Hb(Abramov) -0.7211042E-01 Ex_ueg -0.5792996E-01 Ec_ueg -0.8329269E-02 Delta_ex -0.6065082E-01 Delta_ec 0.1467222E-01 Delta_et -0.1956625E+00 Pxc 0.6954987E+01 Qxc -0.4133719E+01 3,-1 49 3 +3 -0.533148 0.464303 0.034578 Rho 0.6160726E-02 |GRAD(Rho)| 0.1194891E-14 GRAD(Rho)x -0.4046025E-15 GRAD(Rho)y 0.9055187E-15 GRAD(Rho)z -0.6664062E-15 Laplacian 0.2461915E-01 (-1/4)Del**2(Rho)) -0.6154787E-02 Diamond 0.2514411E-03 Metallicity 0.5795087E+00 Ellipticity -0.3370043E+00 Gb(Abramov) 0.4697650E-02 Vb(Abramov) -0.3240513E-02 Hb(Abramov) 0.1457137E-02 Ex_ueg -0.8341182E-03 Ec_ueg -0.1972005E-03 Delta_ex -0.9174760E-03 Delta_ec 0.1366337E-03 Delta_et -0.1040691E-02 Pxc 0.4229797E+01 Qxc -0.6714860E+01 3,+3 50 3 -1 -2.093646 -0.657990 2.801579 Rho 0.1503828E+00 |GRAD(Rho)| 0.2710426E-15 GRAD(Rho)x -0.2070691E-15 GRAD(Rho)y -0.1716021E-15 GRAD(Rho)z 0.3375257E-16 Laplacian 0.5690340E+00 (-1/4)Del**2(Rho)) -0.1422585E+00 Diamond 0.1192425E+01 Metallicity 0.5149977E+01 Ellipticity 0.1277693E+00 Gb(Abramov) 0.2169437E+00 Vb(Abramov) -0.2916288E+00 Hb(Abramov) -0.7468516E-01 Ex_ueg -0.5906306E-01 Ec_ueg -0.8468024E-02 Delta_ex -0.6150203E-01 Delta_ec 0.1506209E-01 Delta_et -0.2020438E+00 Pxc 0.6974834E+01 Qxc -0.4083234E+01 3,-1 51 3 -1 -1.165965 -0.873597 -0.958309 Rho 0.1492641E+00 |GRAD(Rho)| 0.1042582E-14 GRAD(Rho)x 0.1916869E-15 GRAD(Rho)y -0.8500145E-15 GRAD(Rho)z 0.5724587E-15 Laplacian 0.3458675E+00 (-1/4)Del**2(Rho)) -0.8646688E-01 Diamond 0.7084636E+00 Metallicity 0.8368143E+01 Ellipticity 0.2118218E-01 Gb(Abramov) 0.1782391E+00 Vb(Abramov) -0.2700114E+00 Hb(Abramov) -0.9177225E-01 Ex_ueg -0.5847797E-01 Ec_ueg -0.8396424E-02 Delta_ex -0.3721527E-01 Delta_ec 0.8995468E-02 Delta_et -0.1201446E+00 Pxc 0.6964628E+01 Qxc -0.4137114E+01 3,-1 52 3 -1 -1.032842 -0.475818 1.732137 Rho 0.8362946E-01 |GRAD(Rho)| 0.3129231E-14 GRAD(Rho)x 0.2125153E-14 GRAD(Rho)y -0.1694933E-14 GRAD(Rho)z -0.1550165E-14 Laplacian 0.3468800E+00 (-1/4)Del**2(Rho)) -0.8672001E-01 Diamond 0.3458856E+00 Metallicity 0.3177113E+01 Ellipticity 0.5233246E-01 Gb(Abramov) 0.1037332E+00 Vb(Abramov) -0.1207464E+00 Hb(Abramov) -0.1701321E-01 Ex_ueg -0.2701038E-01 Ec_ueg -0.4344564E-02 Delta_ex -0.3240509E-01 Delta_ec 0.9984793E-02 Delta_et -0.1194228E+00 Pxc 0.6217053E+01 Qxc -0.3245444E+01 3,-1 53 3 -1 -0.676680 -0.068759 2.909233 Rho 0.1615011E+00 |GRAD(Rho)| 0.1060500E-12 GRAD(Rho)x 0.6987236E-13 GRAD(Rho)y -0.6661728E-13 GRAD(Rho)z -0.4389292E-13 Laplacian 0.6454880E+00 (-1/4)Del**2(Rho)) -0.1613720E+00 Diamond 0.1425802E+01 Metallicity 0.5113096E+01 Ellipticity 0.9710248E-01 Gb(Abramov) 0.2450998E+00 Vb(Abramov) -0.3288275E+00 Hb(Abramov) -0.8372775E-01 Ex_ueg -0.6495594E-01 Ec_ueg -0.9183766E-02 Delta_ex -0.7056302E-01 Delta_ec 0.1601766E-01 Delta_et -0.2151753E+00 Pxc 0.7072909E+01 Qxc -0.4405326E+01 3,-1 54 3 -1 0.778362 -0.695632 2.810003 Rho 0.1199332E+00 |GRAD(Rho)| 0.6287737E-13 GRAD(Rho)x 0.1981232E-13 GRAD(Rho)y 0.5896058E-13 GRAD(Rho)z -0.9202491E-14 Laplacian 0.4507473E+00 (-1/4)Del**2(Rho)) -0.1126868E+00 Diamond 0.7151706E+00 Metallicity 0.4459086E+01 Ellipticity 0.1509361E-01 Gb(Abramov) 0.1588713E+00 Vb(Abramov) -0.2050557E+00 Hb(Abramov) -0.4618444E-01 Ex_ueg -0.4368219E-01 Ec_ueg -0.6547617E-02 Delta_ex -0.4608237E-01 Delta_ec 0.1247758E-01 Delta_et -0.1610317E+00 Pxc 0.6671464E+01 Qxc -0.3693213E+01 3,-1 55 3 -1 -0.760547 -1.332057 0.241581 Rho 0.1613056E+00 |GRAD(Rho)| 0.4717587E-14 GRAD(Rho)x -0.1311451E-14 GRAD(Rho)y -0.1748601E-14 GRAD(Rho)z -0.4180684E-14 Laplacian 0.3995766E+00 (-1/4)Del**2(Rho)) -0.9989416E-01 Diamond 0.9026532E+00 Metallicity 0.8243193E+01 Ellipticity 0.2608804E-01 Gb(Abramov) 0.2038372E+00 Vb(Abramov) -0.3077803E+00 Hb(Abramov) -0.1039431E+00 Ex_ueg -0.6485114E-01 Ec_ueg -0.9171119E-02 Delta_ex -0.4386029E-01 Delta_ec 0.1026266E-01 Delta_et -0.1387285E+00 Pxc 0.7071235E+01 Qxc -0.4273773E+01 3,-1 56 3 -1 -0.531577 1.047003 -3.325677 Rho 0.2419199E+00 |GRAD(Rho)| 0.2076766E-12 GRAD(Rho)x 0.1142687E-12 GRAD(Rho)y 0.2147083E-13 GRAD(Rho)z 0.1720791E-12 Laplacian 0.9545000E+00 (-1/4)Del**2(Rho)) -0.2386250E+00 Diamond 0.3357412E+01 Metallicity 0.6780940E+01 Ellipticity 0.4941888E-02 Gb(Abramov) 0.4287670E+00 Vb(Abramov) -0.6189090E+00 Hb(Abramov) -0.1901420E+00 Ex_ueg -0.1113304E+00 Ec_ueg -0.1457193E-01 Delta_ex -0.1152952E+00 Delta_ec 0.2055711E-01 Delta_et -0.2826909E+00 Pxc 0.7640059E+01 Qxc -0.5608533E+01 3,-1 57 3 -1 -1.100747 0.948667 1.868672 Rho 0.9404024E-01 |GRAD(Rho)| 0.1146723E-13 GRAD(Rho)x -0.4570054E-14 GRAD(Rho)y 0.6922783E-14 GRAD(Rho)z -0.7917508E-14 Laplacian 0.3596558E+00 (-1/4)Del**2(Rho)) -0.8991394E-01 Diamond 0.4138793E+00 Metallicity 0.3726053E+01 Ellipticity 0.3046396E-01 Gb(Abramov) 0.1157800E+00 Vb(Abramov) -0.1416460E+00 Hb(Abramov) -0.2586604E-01 Ex_ueg -0.3158421E-01 Ec_ueg -0.4965468E-02 Delta_ex -0.3452650E-01 Delta_ec 0.1011628E-01 Delta_et -0.1240594E+00 Pxc 0.6360773E+01 Qxc -0.3412966E+01 3,-1 58 3 -1 -0.630416 1.772289 -1.970420 Rho 0.1355199E+00 |GRAD(Rho)| 0.1149165E-13 GRAD(Rho)x 0.6337162E-14 GRAD(Rho)y -0.6198452E-14 GRAD(Rho)z -0.7312835E-14 Laplacian 0.5240487E+00 (-1/4)Del**2(Rho)) -0.1310122E+00 Diamond 0.9503820E+00 Metallicity 0.4701608E+01 Ellipticity 0.4900130E-01 Gb(Abramov) 0.1900028E+00 Vb(Abramov) -0.2489934E+00 Hb(Abramov) -0.5899060E-01 Ex_ueg -0.5141096E-01 Ec_ueg -0.7523123E-02 Delta_ex -0.5501784E-01 Delta_ec 0.1384107E-01 Delta_et -0.1819286E+00 Pxc 0.6833725E+01 Qxc -0.3974971E+01 3,-1 59 3 +1 0.142149 -0.793286 2.094556 Rho 0.3192265E-01 |GRAD(Rho)| 0.6951699E-16 GRAD(Rho)x 0.6690390E-16 GRAD(Rho)y -0.1719978E-17 GRAD(Rho)z 0.1880216E-16 Laplacian 0.1269810E+00 (-1/4)Del**2(Rho)) -0.3174526E-01 Diamond 0.1838038E-01 Metallicity 0.1743301E+01 Ellipticity -0.2147949E+01 Gb(Abramov) 0.3038710E-01 Vb(Abramov) -0.2902894E-01 Hb(Abramov) 0.1358160E-02 Ex_ueg -0.7479116E-02 Ec_ueg -0.1443200E-02 Delta_ex -0.8052150E-02 Delta_ec 0.1471953E-02 Delta_et -0.1379929E-01 Pxc 0.5182316E+01 Qxc -0.5470385E+01 3,+1 60 3 +3 0.355714 0.262510 1.426588 Rho 0.9565193E-02 |GRAD(Rho)| 0.8022257E-16 GRAD(Rho)x -0.2995643E-16 GRAD(Rho)y -0.9270875E-17 GRAD(Rho)z 0.7383985E-16 Laplacian 0.3538420E-01 (-1/4)Del**2(Rho)) -0.8846051E-02 Diamond 0.7347989E-03 Metallicity 0.8393825E+00 Ellipticity -0.9920339E+00 Gb(Abramov) 0.7134904E-02 Vb(Abramov) -0.5423757E-02 Hb(Abramov) 0.1711147E-02 Ex_ueg -0.1499604E-02 Ec_ueg -0.3483698E-03 Delta_ex -0.1520072E-02 Delta_ec 0.2466174E-03 Delta_et -0.1929176E-02 Pxc 0.4304634E+01 Qxc -0.6163687E+01 3,+3 61 3 -1 0.272165 -0.055665 0.179471 Rho 0.9411991E-02 |GRAD(Rho)| 0.6683770E-17 GRAD(Rho)x 0.5067007E-17 GRAD(Rho)y 0.2912253E-17 GRAD(Rho)z 0.3242993E-17 Laplacian 0.3414003E-01 (-1/4)Del**2(Rho)) -0.8535008E-02 Diamond 0.1744923E-02 Metallicity 0.8468733E+00 Ellipticity 0.1587020E+01 Gb(Abramov) 0.6894684E-02 Vb(Abramov) -0.5254360E-02 Hb(Abramov) 0.1640324E-02 Ex_ueg -0.1467666E-02 Ec_ueg -0.3414557E-03 Delta_ex -0.1880150E-02 Delta_ec 0.9880341E-03 Delta_et -0.6510922E-02 Pxc 0.4298261E+01 Qxc -0.1902921E+01 3,-1 62 3 -1 -0.716714 0.464419 -1.937284 Rho 0.9408742E-01 |GRAD(Rho)| 0.4928257E-16 GRAD(Rho)x -0.2580062E-16 GRAD(Rho)y 0.4150800E-16 GRAD(Rho)z 0.6339195E-17 Laplacian 0.3596844E+00 (-1/4)Del**2(Rho)) -0.8992109E-01 Diamond 0.4142204E+00 Metallicity 0.3728873E+01 Ellipticity 0.3036470E-01 Gb(Abramov) 0.1158314E+00 Vb(Abramov) -0.1417418E+00 Hb(Abramov) -0.2591035E-01 Ex_ueg -0.3160534E-01 Ec_ueg -0.4968303E-02 Delta_ex -0.3453432E-01 Delta_ec 0.1011788E-01 Delta_et -0.1240940E+00 Pxc 0.6361396E+01 Qxc -0.3413197E+01 3,-1 63 3 -1 -0.289111 -1.891971 -0.847280 Rho 0.1820823E+00 |GRAD(Rho)| 0.1664702E-15 GRAD(Rho)x -0.7285839E-16 GRAD(Rho)y 0.1266348E-15 GRAD(Rho)z 0.7979728E-16 Laplacian 0.4792486E+00 (-1/4)Del**2(Rho)) -0.1198121E+00 Diamond 0.1230903E+01 Metallicity 0.8410697E+01 Ellipticity 0.2385665E-01 Gb(Abramov) 0.2478254E+00 Vb(Abramov) -0.3758386E+00 Hb(Abramov) -0.1280132E+00 Ex_ueg -0.7622114E-01 Ec_ueg -0.1052799E-01 Delta_ex -0.5405065E-01 Delta_ec 0.1164167E-01 Delta_et -0.1588801E+00 Pxc 0.7239856E+01 Qxc -0.4642859E+01 3,-1 64 3 +3 0.338957 -0.462492 -1.083320 Rho 0.9609016E-02 |GRAD(Rho)| 0.9110278E-17 GRAD(Rho)x 0.2911543E-18 GRAD(Rho)y -0.8564310E-17 GRAD(Rho)z -0.3092729E-17 Laplacian 0.3597540E-01 (-1/4)Del**2(Rho)) -0.8993850E-02 Diamond 0.7040154E-03 Metallicity 0.8319024E+00 Ellipticity -0.9183821E+00 Gb(Abramov) 0.7242901E-02 Vb(Abramov) -0.5491952E-02 Hb(Abramov) 0.1750949E-02 Ex_ueg -0.1508772E-02 Ec_ueg -0.3503494E-03 Delta_ex -0.1528871E-02 Delta_ec 0.2175784E-03 Delta_et -0.1755901E-02 Pxc 0.4306478E+01 Qxc -0.7026759E+01 3,+3 65 3 -1 0.539870 1.036902 -1.557651 Rho 0.8340621E-01 |GRAD(Rho)| 0.7016235E-16 GRAD(Rho)x -0.8798978E-17 GRAD(Rho)y 0.5101087E-16 GRAD(Rho)z -0.4736269E-16 Laplacian 0.3457536E+00 (-1/4)Del**2(Rho)) -0.8643839E-01 Diamond 0.3435867E+00 Metallicity 0.3173295E+01 Ellipticity 0.5144957E-01 Gb(Abramov) 0.1033413E+00 Vb(Abramov) -0.1202443E+00 Hb(Abramov) -0.1690296E-01 Ex_ueg -0.2691429E-01 Ec_ueg -0.4331355E-02 Delta_ex -0.3227886E-01 Delta_ec 0.9955540E-02 Delta_et -0.1190013E+00 Pxc 0.6213826E+01 Qxc -0.3242301E+01 3,-1 66 3 -1 0.504765 -1.118395 1.635349 Rho 0.4568393E-01 |GRAD(Rho)| 0.1093233E-15 GRAD(Rho)x -0.1062806E-15 GRAD(Rho)y 0.8473268E-17 GRAD(Rho)z -0.2417051E-16 Laplacian 0.1787730E+00 (-1/4)Del**2(Rho)) -0.4469324E-01 Diamond 0.7941283E-01 Metallicity 0.2250351E+01 Ellipticity 0.1637092E-02 Gb(Abramov) 0.4655808E-01 Vb(Abramov) -0.4842292E-01 Hb(Abramov) -0.1864835E-02 Ex_ueg -0.1206155E-01 Ec_ueg -0.2177724E-02 Delta_ex -0.1434938E-01 Delta_ec 0.5265580E-02 Delta_et -0.5420839E-01 Pxc 0.5538602E+01 Qxc -0.2725128E+01 3,-1 67 3 -1 0.565454 1.887113 -2.814098 Rho 0.1503877E+00 |GRAD(Rho)| 0.3421745E-15 GRAD(Rho)x 0.1916056E-15 GRAD(Rho)y 0.2795615E-15 GRAD(Rho)z -0.4707470E-16 Laplacian 0.5689811E+00 (-1/4)Del**2(Rho)) -0.1422453E+00 Diamond 0.1192340E+01 Metallicity 0.5150737E+01 Ellipticity 0.1281070E+00 Gb(Abramov) 0.2169415E+00 Vb(Abramov) -0.2916377E+00 Hb(Abramov) -0.7469623E-01 Ex_ueg -0.5906564E-01 Ec_ueg -0.8468339E-02 Delta_ex -0.6149658E-01 Delta_ec 0.1506018E-01 Delta_et -0.2020184E+00 Pxc 0.6974879E+01 Qxc -0.4083390E+01 3,-1 68 3 -1 0.161954 1.764359 1.037136 Rho 0.1491679E+00 |GRAD(Rho)| 0.1656969E-14 GRAD(Rho)x 0.1568190E-14 GRAD(Rho)y 0.3445595E-15 GRAD(Rho)z -0.4093947E-15 Laplacian 0.3453106E+00 (-1/4)Del**2(Rho)) -0.8632766E-01 Diamond 0.7068255E+00 Metallicity 0.8372638E+01 Ellipticity 0.2120057E-01 Gb(Abramov) 0.1780168E+00 Vb(Abramov) -0.2697060E+00 Hb(Abramov) -0.9168915E-01 Ex_ueg -0.5842773E-01 Ec_ueg -0.8390271E-02 Delta_ex -0.3715000E-01 Delta_ec 0.8983300E-02 Delta_et -0.1199728E+00 Pxc 0.6963748E+01 Qxc -0.4135451E+01 3,-1 69 3 +3 0.930285 -0.415039 0.357972 Rho 0.6800536E-02 |GRAD(Rho)| 0.4285014E-16 GRAD(Rho)x 0.3306632E-16 GRAD(Rho)y 0.1584178E-16 GRAD(Rho)z 0.2217635E-16 Laplacian 0.2541495E-01 (-1/4)Del**2(Rho)) -0.6353738E-02 Diamond 0.3429510E-03 Metallicity 0.6618545E+00 Ellipticity -0.9879714E+00 Gb(Abramov) 0.4936700E-02 Vb(Abramov) -0.3519662E-02 Hb(Abramov) 0.1417038E-02 Ex_ueg -0.9515741E-03 Ec_ueg -0.2252016E-03 Delta_ex -0.1001594E-02 Delta_ec 0.1912713E-03 Delta_et -0.1373664E-02 Pxc 0.4225433E+01 Qxc -0.5236510E+01 3,+3 70 3 -1 1.028268 1.404789 0.070895 Rho 0.1612634E+00 |GRAD(Rho)| 0.6343195E-14 GRAD(Rho)x 0.1449361E-14 GRAD(Rho)y 0.1438086E-14 GRAD(Rho)z 0.6005613E-14 Laplacian 0.3994691E+00 (-1/4)Del**2(Rho)) -0.9986729E-01 Diamond 0.9021183E+00 Metallicity 0.8241817E+01 Ellipticity 0.2623360E-01 Gb(Abramov) 0.2037595E+00 Vb(Abramov) -0.3076517E+00 Hb(Abramov) -0.1038922E+00 Ex_ueg -0.6482853E-01 Ec_ueg -0.9168390E-02 Delta_ex -0.4384558E-01 Delta_ec 0.1026043E-01 Delta_et -0.1386931E+00 Pxc 0.7070874E+01 Qxc -0.4273268E+01 3,-1 71 3 -1 1.431113 1.407518 1.319501 Rho 0.1820164E+00 |GRAD(Rho)| 0.1252398E-14 GRAD(Rho)x -0.6557255E-15 GRAD(Rho)y 0.6800116E-15 GRAD(Rho)z -0.8222589E-15 Laplacian 0.4789668E+00 (-1/4)Del**2(Rho)) -0.1197417E+00 Diamond 0.1229547E+01 Metallicity 0.8410564E+01 Ellipticity 0.2404893E-01 Gb(Abramov) 0.2476770E+00 Vb(Abramov) -0.3756123E+00 Hb(Abramov) -0.1279353E+00 Ex_ueg -0.7618433E-01 Ec_ueg -0.1052364E-01 Delta_ex -0.5401320E-01 Delta_ec 0.1163461E-01 Delta_et -0.1587737E+00 Pxc 0.7239348E+01 Qxc -0.4642458E+01 3,-1 72 3 -1 1.181399 2.629108 0.715938 Rho 0.2027158E+00 |GRAD(Rho)| 0.3137000E-15 GRAD(Rho)x 0.2602085E-16 GRAD(Rho)y -0.3122502E-15 GRAD(Rho)z -0.1517883E-16 Laplacian 0.5591719E+00 (-1/4)Del**2(Rho)) -0.1397930E+00 Diamond 0.1582799E+01 Metallicity 0.8620790E+01 Ellipticity 0.2736271E-02 Gb(Abramov) 0.2940496E+00 Vb(Abramov) -0.4483063E+00 Hb(Abramov) -0.1542567E+00 Ex_ueg -0.8794985E-01 Ec_ueg -0.1189996E-01 Delta_ex -0.6446367E-01 Delta_ec 0.1258941E-01 Delta_et -0.1714329E+00 Pxc 0.7390768E+01 Qxc -0.5120468E+01 3,-1 73 3 -1 1.704211 -0.646375 -2.092446 Rho 0.1198465E+00 |GRAD(Rho)| 0.4058859E-13 GRAD(Rho)x 0.2594465E-13 GRAD(Rho)y -0.1304462E-13 GRAD(Rho)z 0.2835747E-13 Laplacian 0.4502095E+00 (-1/4)Del**2(Rho)) -0.1125524E+00 Diamond 0.7136604E+00 Metallicity 0.4459032E+01 Ellipticity 0.1517307E-01 Gb(Abramov) 0.1586807E+00 Vb(Abramov) -0.2048090E+00 Hb(Abramov) -0.4612831E-01 Ex_ueg -0.4364007E-01 Ec_ueg -0.6542233E-02 Delta_ex -0.4601903E-01 Delta_ec 0.1246392E-01 Delta_et -0.1608329E+00 Pxc 0.6670515E+01 Qxc -0.3692181E+01 3,-1 74 3 +1 1.721623 0.028705 0.482458 Rho 0.9441858E-02 |GRAD(Rho)| 0.6011422E-17 GRAD(Rho)x 0.3172237E-17 GRAD(Rho)y 0.3382021E-17 GRAD(Rho)z 0.3825708E-17 Laplacian 0.3896533E-01 (-1/4)Del**2(Rho)) -0.9741333E-02 Diamond 0.1042185E-02 Metallicity 0.7459285E+00 Ellipticity -0.1294385E+01 Gb(Abramov) 0.7705279E-02 Vb(Abramov) -0.5669224E-02 Hb(Abramov) 0.2036055E-02 Ex_ueg -0.1473878E-02 Ec_ueg -0.3428028E-03 Delta_ex -0.1766278E-02 Delta_ec 0.4472911E-03 Delta_et -0.3210838E-02 Pxc 0.4299494E+01 Qxc -0.3948834E+01 3,+1 75 3 +1 1.362689 0.075063 -1.558668 Rho 0.3215794E-01 |GRAD(Rho)| 0.7814289E-15 GRAD(Rho)x 0.2418158E-15 GRAD(Rho)y -0.5533911E-15 GRAD(Rho)z -0.4958976E-15 Laplacian 0.1281593E+00 (-1/4)Del**2(Rho)) -0.3203983E-01 Diamond 0.1879343E-01 Metallicity 0.1748544E+01 Ellipticity -0.2162814E+01 Gb(Abramov) 0.3069707E-01 Vb(Abramov) -0.2935430E-01 Hb(Abramov) 0.1342766E-02 Ex_ueg -0.7552708E-02 Ec_ueg -0.1455444E-02 Delta_ex -0.8147877E-02 Delta_ec 0.1492822E-02 Delta_et -0.1401389E-01 Pxc 0.5189281E+01 Qxc -0.5458038E+01 3,+1 76 3 -1 1.720150 -0.067316 2.053004 Rho 0.7608371E-01 |GRAD(Rho)| 0.1114368E-15 GRAD(Rho)x -0.3588286E-16 GRAD(Rho)y -0.1048525E-15 GRAD(Rho)z -0.1168440E-16 Laplacian 0.3033804E+00 (-1/4)Del**2(Rho)) -0.7584511E-01 Diamond 0.2656317E+00 Metallicity 0.3102976E+01 Ellipticity 0.1125447E-01 Gb(Abramov) 0.8978766E-01 Vb(Abramov) -0.1037302E+00 Hb(Abramov) -0.1394256E-01 Ex_ueg -0.2381080E-01 Ec_ueg -0.3900749E-02 Delta_ex -0.2764006E-01 Delta_ec 0.8723564E-02 Delta_et -0.1020254E+00 Pxc 0.6104161E+01 Qxc -0.3168436E+01 3,-1 77 3 -1 1.677143 -0.034094 -0.971501 Rho 0.4646876E-01 |GRAD(Rho)| 0.2970878E-16 GRAD(Rho)x -0.1789865E-16 GRAD(Rho)y 0.2370295E-16 GRAD(Rho)z 0.6481920E-18 Laplacian 0.1824742E+00 (-1/4)Del**2(Rho)) -0.4561855E-01 Diamond 0.8306135E-01 Metallicity 0.2268194E+01 Ellipticity 0.2628981E-02 Gb(Abramov) 0.4765765E-01 Vb(Abramov) -0.4969675E-01 Hb(Abramov) -0.2039102E-02 Ex_ueg -0.1233862E-01 Ec_ueg -0.2220630E-02 Delta_ex -0.1471419E-01 Delta_ec 0.5382843E-02 Delta_et -0.5566694E-01 Pxc 0.5556359E+01 Qxc -0.2733535E+01 3,-1 78 3 -1 1.274587 -2.072296 2.455161 Rho 0.2309308E+00 |GRAD(Rho)| 0.1188865E-15 GRAD(Rho)x -0.4025101E-16 GRAD(Rho)y -0.1593777E-16 GRAD(Rho)z -0.1107241E-15 Laplacian 0.8912697E+00 (-1/4)Del**2(Rho)) -0.2228174E+00 Diamond 0.2971454E+01 Metallicity 0.6720588E+01 Ellipticity 0.2193025E-01 Gb(Abramov) 0.3981223E+00 Vb(Abramov) -0.5734272E+00 Hb(Abramov) -0.1753049E+00 Ex_ueg -0.1046392E+00 Ec_ueg -0.1381444E-01 Delta_ex -0.1063954E+00 Delta_ec 0.1953360E-01 Delta_et -0.2685717E+00 Pxc 0.7574622E+01 Qxc -0.5446788E+01 3,-1 79 3 -1 1.317268 -1.630553 -1.233027 Rho 0.7596408E-01 |GRAD(Rho)| 0.7358437E-11 GRAD(Rho)x -0.6337136E-11 GRAD(Rho)y -0.3700942E-11 GRAD(Rho)z 0.5388217E-12 Laplacian 0.3028779E+00 (-1/4)Del**2(Rho)) -0.7571948E-01 Diamond 0.2646617E+00 Metallicity 0.3099984E+01 Ellipticity 0.1139077E-01 Gb(Abramov) 0.8960118E-01 Vb(Abramov) -0.1034829E+00 Hb(Abramov) -0.1388170E-01 Ex_ueg -0.2376089E-01 Ec_ueg -0.3893758E-02 Delta_ex -0.2758386E-01 Delta_ec 0.8710857E-02 Delta_et -0.1018398E+00 Pxc 0.6102305E+01 Qxc -0.3166607E+01 3,-1 80 3 -1 2.002594 -1.301020 1.369906 Rho 0.1432190E+00 |GRAD(Rho)| 0.3420207E-14 GRAD(Rho)x -0.4370419E-15 GRAD(Rho)y 0.3008034E-14 GRAD(Rho)z 0.1567973E-14 Laplacian 0.5856496E+00 (-1/4)Del**2(Rho)) -0.1464124E+00 Diamond 0.1133297E+01 Metallicity 0.4612927E+01 Ellipticity 0.2400774E-01 Gb(Abramov) 0.2101732E+00 Vb(Abramov) -0.2739340E+00 Hb(Abramov) -0.6376081E-01 Ex_ueg -0.5534173E-01 Ec_ueg -0.8010857E-02 Delta_ex -0.6229685E-01 Delta_ec 0.1523085E-01 Delta_et -0.2018487E+00 Pxc 0.6908340E+01 Qxc -0.4090175E+01 3,-1 81 3 -1 2.683981 -1.819842 -1.718017 Rho 0.2367499E+00 |GRAD(Rho)| 0.1035868E-10 GRAD(Rho)x 0.4101386E-11 GRAD(Rho)y -0.8445030E-11 GRAD(Rho)z -0.4377487E-11 Laplacian 0.8709292E+00 (-1/4)Del**2(Rho)) -0.2177323E+00 Diamond 0.3026882E+01 Metallicity 0.7168803E+01 Ellipticity 0.2062662E-01 Gb(Abramov) 0.4053015E+00 Vb(Abramov) -0.5928708E+00 Hb(Abramov) -0.1875692E+00 Ex_ueg -0.1081695E+00 Ec_ueg -0.1421473E-01 Delta_ex -0.1048348E+00 Delta_ec 0.1928616E-01 Delta_et -0.2668814E+00 Pxc 0.7609675E+01 Qxc -0.5435752E+01 3,-1 82 3 -1 2.348032 -1.239320 -0.309945 Rho 0.1428836E+00 |GRAD(Rho)| 0.3606193E-12 GRAD(Rho)x 0.8284561E-14 GRAD(Rho)y 0.3384685E-13 GRAD(Rho)z -0.3589318E-12 Laplacian 0.5842479E+00 (-1/4)Del**2(Rho)) -0.1460620E+00 Diamond 0.1127568E+01 Metallicity 0.4605958E+01 Ellipticity 0.2377548E-01 Gb(Abramov) 0.2095005E+00 Vb(Abramov) -0.2729391E+00 Hb(Abramov) -0.6343855E-01 Ex_ueg -0.5516897E-01 Ec_ueg -0.7989529E-02 Delta_ex -0.6211401E-01 Delta_ec 0.1520620E-01 Delta_et -0.2014576E+00 Pxc 0.6905159E+01 Qxc -0.4084782E+01 3,-1 83 3 -1 2.292529 -1.121192 2.892151 Rho 0.2368576E+00 |GRAD(Rho)| 0.1262377E-11 GRAD(Rho)x -0.9706245E-12 GRAD(Rho)y -0.6850981E-13 GRAD(Rho)z -0.8042327E-12 Laplacian 0.8704131E+00 (-1/4)Del**2(Rho)) -0.2176033E+00 Diamond 0.3027584E+01 Metallicity 0.7178494E+01 Ellipticity 0.2037100E-01 Gb(Abramov) 0.4054128E+00 Vb(Abramov) -0.5932224E+00 Hb(Abramov) -0.1878095E+00 Ex_ueg -0.1082351E+00 Ec_ueg -0.1422216E-01 Delta_ex -0.1047896E+00 Delta_ec 0.1928026E-01 Delta_et -0.2668396E+00 Pxc 0.7610315E+01 Qxc -0.5435072E+01 3,-1 84 3 -1 -3.256747 1.572539 -0.919388 Rho 0.2366365E+00 |GRAD(Rho)| 0.7712024E-12 GRAD(Rho)x 0.5853243E-12 GRAD(Rho)y 0.1394161E-12 GRAD(Rho)z 0.4824020E-12 Laplacian 0.8741993E+00 (-1/4)Del**2(Rho)) -0.2185498E+00 Diamond 0.3033922E+01 Metallicity 0.7136286E+01 Ellipticity 0.1465249E-01 Gb(Abramov) 0.4056389E+00 Vb(Abramov) -0.5927280E+00 Hb(Abramov) -0.1870891E+00 Ex_ueg -0.1081004E+00 Ec_ueg -0.1420691E-01 Delta_ex -0.1052013E+00 Delta_ec 0.1933638E-01 Delta_et -0.2674634E+00 Pxc 0.7609000E+01 Qxc -0.5440588E+01 3,-1 85 3 -1 -2.804073 2.562985 0.077209 Rho 0.2366841E+00 |GRAD(Rho)| 0.4692703E-15 GRAD(Rho)x -0.3122502E-16 GRAD(Rho)y 0.4626291E-15 GRAD(Rho)z 0.7220786E-16 Laplacian 0.8741249E+00 (-1/4)Del**2(Rho)) -0.2185312E+00 Diamond 0.3034756E+01 Metallicity 0.7139285E+01 Ellipticity 0.1462523E-01 Gb(Abramov) 0.4057136E+00 Vb(Abramov) -0.5928960E+00 Hb(Abramov) -0.1871824E+00 Ex_ueg -0.1081294E+00 Ec_ueg -0.1421019E-01 Delta_ex -0.1051998E+00 Delta_ec 0.1933706E-01 Delta_et -0.2674899E+00 Pxc 0.7609283E+01 Qxc -0.5440320E+01 3,-1 86 3 -1 -2.691719 1.050309 0.400847 Rho 0.1483920E+00 |GRAD(Rho)| 0.1544757E-15 GRAD(Rho)x -0.5551454E-16 GRAD(Rho)y -0.7074419E-17 GRAD(Rho)z 0.1439820E-15 Laplacian 0.5655289E+00 (-1/4)Del**2(Rho)) -0.1413822E+00 Diamond 0.1147703E+01 Metallicity 0.5068066E+01 Ellipticity 0.4739844E-01 Gb(Abramov) 0.2136772E+00 Vb(Abramov) -0.2859722E+00 Hb(Abramov) -0.7229500E-01 Ex_ueg -0.5802282E-01 Ec_ueg -0.8340655E-02 Delta_ex -0.6073762E-01 Delta_ec 0.1468307E-01 Delta_et -0.1958377E+00 Pxc 0.6956626E+01 Qxc -0.4136575E+01 3,-1 87 3 -1 -1.622792 -2.099518 -0.536259 Rho 0.2026206E+00 |GRAD(Rho)| 0.2964759E-15 GRAD(Rho)x -0.2636780E-15 GRAD(Rho)y 0.1353084E-15 GRAD(Rho)z -0.7968886E-17 Laplacian 0.5587511E+00 (-1/4)Del**2(Rho)) -0.1396878E+00 Diamond 0.1580762E+01 Metallicity 0.8620532E+01 Ellipticity 0.2747535E-02 Gb(Abramov) 0.2938223E+00 Vb(Abramov) -0.4479569E+00 Hb(Abramov) -0.1541346E+00 Ex_ueg -0.8789479E-01 Ec_ueg -0.1189358E-01 Delta_ex -0.6440769E-01 Delta_ec 0.1258215E-01 Delta_et -0.1713308E+00 Pxc 0.7390105E+01 Qxc -0.5118974E+01 3,-1 88 3 +1 0.358316 0.261082 1.417211 Rho 0.9565197E-02 |GRAD(Rho)| 0.1111153E-16 GRAD(Rho)x 0.2656630E-17 GRAD(Rho)y -0.3812323E-17 GRAD(Rho)z 0.1009329E-16 Laplacian 0.3530521E-01 (-1/4)Del**2(Rho)) -0.8826302E-02 Diamond 0.7434229E-03 Metallicity 0.8412614E+00 Ellipticity -0.1007984E+01 Gb(Abramov) 0.7121739E-02 Vb(Abramov) -0.5417176E-02 Hb(Abramov) 0.1704563E-02 Ex_ueg -0.1499605E-02 Ec_ueg -0.3483700E-03 Delta_ex -0.1520692E-02 Delta_ec 0.2532321E-03 Delta_et -0.1969580E-02 Pxc 0.4304634E+01 Qxc -0.6005131E+01 3,+1 89 3 -1 0.613224 0.358187 -2.657091 Rho 0.1614291E+00 |GRAD(Rho)| 0.1512407E-15 GRAD(Rho)x 0.3526368E-16 GRAD(Rho)y 0.1470720E-15 GRAD(Rho)z -0.1761829E-18 Laplacian 0.6445886E+00 (-1/4)Del**2(Rho)) -0.1611471E+00 Diamond 0.1423308E+01 Metallicity 0.5116428E+01 Ellipticity 0.9688844E-01 Gb(Abramov) 0.2448477E+00 Vb(Abramov) -0.3285483E+00 Hb(Abramov) -0.8370058E-01 Ex_ueg -0.6491735E-01 Ec_ueg -0.9179109E-02 Delta_ex -0.7045919E-01 Delta_ec 0.1600126E-01 Delta_et -0.2149536E+00 Pxc 0.7072293E+01 Qxc -0.4403352E+01 3,-1 90 3 -1 3.028472 -0.436576 -1.402950 Rho 0.2309332E+00 |GRAD(Rho)| 0.1575185E-12 GRAD(Rho)x -0.1138686E-12 GRAD(Rho)y -0.1070407E-12 GRAD(Rho)z 0.1970588E-13 Laplacian 0.8913793E+00 (-1/4)Del**2(Rho)) -0.2228448E+00 Diamond 0.2971727E+01 Metallicity 0.6719876E+01 Ellipticity 0.2196321E-01 Gb(Abramov) 0.3981448E+00 Vb(Abramov) -0.5734447E+00 Hb(Abramov) -0.1753000E+00 Ex_ueg -0.1046406E+00 Ec_ueg -0.1381460E-01 Delta_ex -0.1064080E+00 Delta_ec 0.1953466E-01 Delta_et -0.2685808E+00 Pxc 0.7574636E+01 Qxc -0.5447141E+01 3,-1 91 3 -1 0.967029 2.868756 -3.702286 Rho 0.3362554E+00 |GRAD(Rho)| 0.2821865E-12 GRAD(Rho)x 0.2350813E-12 GRAD(Rho)y -0.1552758E-12 GRAD(Rho)z -0.1598254E-13 Laplacian -0.1752563E+01 (-1/4)Del**2(Rho)) 0.4381409E+00 Diamond 0.6375858E+01 Metallicity -0.6393249E+01 Ellipticity 0.1708339E-02 Gb(Abramov) 0.1747633E+00 Vb(Abramov) -0.7876675E+00 Hb(Abramov) -0.6129042E+00 Ex_ueg -0.1726941E+00 Ec_ueg -0.2134782E-01 Delta_ex 0.1783702E+00 Delta_ec 0.6039815E-01 Delta_et -0.1465962E+01 Pxc 0.8089541E+01 Qxc 0.2953239E+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 89 58 67 56 65 62 73 82 90 81 77 79 80 54 78 83 76 66 53 38 44 50 57 52 86 48 85 84 47 33 91 34 68 71 70 61 72 51 87 55 63 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 15 20 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 32 31 25 25 25 29 25 28 28 29 30 1.893858 1.966766 1.928149 1.738847 2.158744 2.114207 2.016023 1.930817 1.757710 1.748891 2.397775 2.199608 1.929892 2.015645 1.757717 1.748735 2.198954 2.405457 1.893536 1.967466 1.738978 1.928126 2.114360 2.157503 1.929079 1.929537 1.748655 1.748730 2.440157 2.442354 0.978065 0.978070 1.793502 1.707541 1.757898 3.100556 1.659053 1.793167 1.659272 1.757792 1.707394 1.894551 1.967409 1.929132 1.738874 2.160444 2.116101 2.016447 1.931277 1.757737 1.748915 2.399679 2.202388 1.930392 2.016073 1.757745 1.748761 2.201729 2.407402 1.894255 1.968110 1.738998 1.929124 2.116257 2.159210 1.929535 1.930035 1.748680 1.748752 2.441533 2.443730 0.978260 0.978269 1.793755 1.707689 1.758025 3.102939 1.659066 1.793423 1.659281 1.757925 1.707544 23 27 27 24 26 26 25 23 23 24 27 27 24 28 23 23 26 27 28 25 25 24 29 29 23 25 23 22 27 27 17 20 23 24 23 33 22 24 21 25 24 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 W O W O W O W O W O O O O O O O O O O O O O O O As O O As O O H H 2.5508 -0.9583 2.3687 -0.9982 2.3673 -0.9582 2.5508 -0.9969 2.3862 -0.9971 -0.8061 -0.8063 -0.8063 -0.8063 -0.7501 -0.7651 -0.8127 -0.8127 -0.7652 -0.7502 -1.0065 -0.9520 -1.0386 -0.9278 1.9123 -1.0062 -0.9285 1.9115 -1.0367 -0.9519 0.2950 0.2951 2.1123 1.9439 2.1325 1.9285 2.1328 1.9439 2.1124 1.9413 2.1242 1.9413 1.9570 1.9599 1.9570 1.9598 1.8835 1.9653 1.9598 1.9598 1.9653 1.8834 1.9267 1.9432 1.9241 1.9581 0.9068 1.9268 1.9579 0.9068 1.9242 1.9432 0.5995 0.5993 6.0858 4.9801 6.1032 5.0394 6.1038 4.9801 6.0857 5.0215 6.0931 5.0217 4.8165 4.8124 4.8167 4.8125 4.8335 4.7637 4.8191 4.8191 4.7638 4.8338 5.0486 4.9763 5.0831 4.9387 1.6250 5.0483 4.9396 1.6256 5.0812 4.9761 0.1055 0.1056 3.2214 0.0342 3.3676 0.0302 3.3681 0.0342 3.2214 0.0341 3.3689 0.0341 0.0327 0.0340 0.0327 0.0340 0.0330 0.0361 0.0338 0.0338 0.0361 0.0330 0.0311 0.0325 0.0314 0.0311 10.5559 0.0311 0.0310 10.5560 0.0313 0.0325 0.0000 0.0000 14.0297 0.0000 14.0281 0.0000 14.0281 0.0000 14.0297 0.0000 14.0276 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 W O W O W O W O W O O O O O O O O O O O O O O O As O O As O O H H 2.526408 -0.931053 2.477319 -0.979271 2.476843 -0.930986 2.526658 -0.973807 2.439768 -0.973989 -0.862805 -0.848697 -0.862900 -0.848766 -0.564484 -0.797037 -0.859521 -0.859583 -0.797149 -0.564624 -1.073953 -1.057634 -1.090358 -1.055197 2.272043 -1.073841 -1.056114 2.271966 -1.090030 -1.057754 0.109308 0.109242 1.954055 -0.747727 1.959398 -0.738361 1.959280 -0.747293 1.954266 -0.756108 1.918256 -0.756007 -0.769380 -0.744982 -0.769357 -0.745269 -0.756222 -0.687568 -0.760670 -0.760781 -0.687860 -0.756644 -0.813153 -0.901202 -0.773497 -0.934228 1.746849 -0.813354 -0.935226 1.746773 -0.773839 -0.901218 0.395669 0.395400 2.078246 -0.796557 2.047376 -0.842425 2.051211 -0.796130 2.085315 -0.824945 2.002920 -0.831660 -0.775608 -0.712055 -0.775609 -0.711727 -0.750679 -0.687100 -0.748732 -0.749416 -0.692332 -0.742062 -0.896882 -0.931625 -0.841835 -0.890162 1.752325 -0.897083 -0.897455 1.759720 -0.855157 -0.929155 0.396676 0.402601 -3.08385555 -0.36504987 -3.11164660 4.39610862 -21.15772570 25.94105729 -21.08392440 -4.28050147 -12.87005171 25.43822716 -215.9149 243.5266 -24.8809 -237.9351 -23.3670 -258.5712 Jun13-2024 07:09:21 Nodes: 1 Procs: 1 Jun13-2024 07:09:23 Nodes: 1 Procs: 1 0 Jun13-2024 07:09:26 Nodes: 1 Procs: 1 Jun13-2024 07:09:28 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 07:09:31 Nodes: 1 Procs: 1 Jun13-2024 07:09:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 07:09:35 Nodes: 1 Procs: 1 Jun13-2024 07:09:38 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 07:09:42 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -9.34947921 -9.49365373 -9.49886801 -9.50111403 -9.50142298 -9.50173362 -9.50204607 -9.50211791 -9.50218450 -9.50228129 -9.50229565 -9.50231554 -9.50231762 GEOMETRY CONVERGED