ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.40 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 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 May03-2024 14:38:44 Nodes: 1 Procs: 1 May03-2024 14:38:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.42 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 May03-2024 14:38:44 Nodes: 1 Procs: 1 May03-2024 14:38:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 14:38:45 Nodes: 1 Procs: 1 May03-2024 14:38:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.06 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 May03-2024 14:38:44 Nodes: 1 Procs: 1 May03-2024 14:38:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 14:38:45 Nodes: 1 Procs: 1 May03-2024 14:38:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 14:38:47 Nodes: 1 Procs: 1 May03-2024 14:38:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:50 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 May03-2024 14:38:44 Nodes: 1 Procs: 1 May03-2024 14:38:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 14:38:45 Nodes: 1 Procs: 1 May03-2024 14:38:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 14:38:47 Nodes: 1 Procs: 1 May03-2024 14:38:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 May03-2024 14:38:50 Nodes: 1 Procs: 1 May03-2024 14:38:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2024 14:38:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1248.3781609999992 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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 May03-2024 14:38:50 1 1 Oxygen TZP 1s t21.W ADF 2019 May03-2024 14:38:48 1 1 Tungsten TZP 4d t21.Ta ADF 2019 May03-2024 14:38:46 1 1 Tantalum TZP 4d t21.P ADF 2019 May03-2024 14:38:44 1 1 Phosphorus TZP 1s t21.H ADF 2019 May03-2024 14:38:43 1 1 Hydrogen TZP 1 1 -7.47022564 0.47433237 0.00100000 F 0.15069988 0.00066667 F 0.47433237 0.15069988 0.13892689 0.01000000 F 0.05437182 0.00666667 F Cartesian 1248.3781609999992 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2.067919 -2.440737 0.565902 -0.603373 2.597248 5.020096 -0.424597 -0.216990 0.715567 1.633464 1.319498 0.690818 -2.435050 -0.819469 1.077669 2.346806 -0.724772 3.299919 -0.373229 0.075997 -2.888503 -1.548096 0.157391 -2.699294 1.972531 -0.192667 0.091483 0.213116 1.303871 1.572921 -0.703353 2.498789 1 3 -3 -3.126248 2.765625 1.365125 Rho 0.3191010E+03 3,-3 2 3 -3 2.820363 1.386962 -0.315385 Rho 0.3188788E+03 3,-3 3 3 -3 1.167155 -3.996543 -0.193255 Rho 0.3192898E+03 3,-3 4 3 -3 -1.427406 0.163197 1.204501 Rho 0.3188784E+03 3,-3 5 3 -3 1.515784 4.009471 -0.443841 Rho 0.3193087E+03 3,-3 6 3 -3 -3.569908 2.927409 -1.448877 Rho 0.3190926E+03 3,-3 7 3 -3 3.097459 -0.717341 1.806715 Rho 0.3191812E+03 3,-3 8 3 -3 -1.043449 -2.334519 -0.142560 Rho 0.3187904E+03 3,-3 9 3 -3 0.424565 -2.606965 -2.536380 Rho 0.3193029E+03 3,-3 10 3 -3 -0.797566 2.333312 -0.742115 Rho 0.3187766E+03 3,-3 11 3 -3 -3.558777 0.222589 -0.364859 Rho 0.3187998E+03 3,-3 12 3 -3 0.809457 -0.460901 0.032107 Rho 0.3187982E+03 3,-3 13 3 -3 -3.522347 -2.024046 1.771991 Rho 0.3191047E+03 3,-3 14 3 -3 -3.793081 -2.580775 -1.010552 Rho 0.3190904E+03 3,-3 15 3 -3 2.626330 -1.774214 -0.967276 Rho 0.3189452E+03 3,-3 16 3 -3 1.315192 2.067919 -2.440737 Rho 0.3192708E+03 3,-3 17 3 -3 0.565902 -0.603373 2.597248 Rho 0.3187233E+03 3,-3 18 3 -3 5.020096 -0.424597 -0.216990 Rho 0.3192889E+03 3,-3 19 3 -3 0.715567 1.633464 1.319498 Rho 0.3188788E+03 3,-3 20 3 -3 0.690818 -2.435050 -0.819469 Rho 0.4361416E+07 3,-3 21 3 -3 1.077669 2.346806 -0.724772 Rho 0.4361415E+07 3,-3 22 3 -3 3.299919 -0.373229 0.075997 Rho 0.4361417E+07 3,-3 23 3 -3 -2.888503 -1.548096 0.157391 Rho 0.3882648E+07 3,-3 24 3 -3 -2.699294 1.972531 -0.192667 Rho 0.3882648E+07 3,-3 25 3 -3 0.091483 0.213116 1.303871 Rho 0.2439637E+04 3,-3 26 3 -3 1.572921 -0.703353 2.498789 Rho 0.4195179E+00 3,-3 27 3 -1 -2.103301 -0.677563 0.695092 Rho 0.3606827E-01 |GRAD(Rho)| 0.7258686E-16 GRAD(Rho)x -0.6094063E-16 GRAD(Rho)y -0.6415428E-17 GRAD(Rho)z -0.3890931E-16 Laplacian 0.1541819E+00 (-1/4)Del**2(Rho)) -0.3854548E-01 Diamond 0.5515129E-01 Metallicity 0.1759767E+01 Ellipticity 0.4047564E-01 Gb(Abramov) 0.3700217E-01 Vb(Abramov) -0.3545885E-01 Hb(Abramov) 0.1543315E-02 Ex_ueg -0.8801407E-02 Ec_ueg -0.1660658E-02 Delta_ex -0.1203498E-01 Delta_ec 0.5201026E-02 Delta_et -0.5028765E-01 Pxc 0.5299952E+01 Qxc -0.2313962E+01 3,-1 28 3 -1 -3.375531 -2.103203 -0.469634 Rho 0.2059061E+00 |GRAD(Rho)| 0.7443110E-14 GRAD(Rho)x 0.9536642E-15 GRAD(Rho)y 0.7178611E-14 GRAD(Rho)z 0.1719870E-14 Laplacian 0.7730218E+00 (-1/4)Del**2(Rho)) -0.1932555E+00 Diamond 0.2276547E+01 Metallicity 0.6400347E+01 Ellipticity 0.1924426E-01 Gb(Abramov) 0.3349873E+00 Vb(Abramov) -0.4767192E+00 Hb(Abramov) -0.1417319E+00 Ex_ueg -0.8980023E-01 Ec_ueg -0.1211423E-01 Delta_ex -0.8978290E-01 Delta_ec 0.1787536E-01 Delta_et -0.2456936E+00 Pxc 0.7412789E+01 Qxc -0.5022719E+01 3,-1 29 3 +1 -2.361554 0.574809 0.364153 Rho 0.2192891E-01 |GRAD(Rho)| 0.3270278E-16 GRAD(Rho)x 0.1425334E-16 GRAD(Rho)y -0.2984090E-17 GRAD(Rho)z 0.2928155E-16 Laplacian 0.8222380E-01 (-1/4)Del**2(Rho)) -0.2055595E-01 Diamond 0.8092267E-02 Metallicity 0.1439828E+01 Ellipticity -0.2434544E+01 Gb(Abramov) 0.1863681E-01 Vb(Abramov) -0.1671766E-01 Hb(Abramov) 0.1919144E-02 Ex_ueg -0.4533230E-02 Ec_ueg -0.9353685E-03 Delta_ex -0.4823943E-02 Delta_ec 0.1190387E-02 Delta_et -0.1023818E-01 Pxc 0.4846465E+01 Qxc -0.4052417E+01 3,+1 30 3 +1 -0.729019 1.272920 0.302633 Rho 0.1251076E-01 |GRAD(Rho)| 0.1046077E-15 GRAD(Rho)x 0.4717566E-16 GRAD(Rho)y -0.4147505E-16 GRAD(Rho)z 0.8364836E-16 Laplacian 0.4967642E-01 (-1/4)Del**2(Rho)) -0.1241911E-01 Diamond 0.2583903E-02 Metallicity 0.9352667E+00 Ellipticity -0.1993784E+01 Gb(Abramov) 0.1021527E-01 Vb(Abramov) -0.8011428E-02 Hb(Abramov) 0.2203839E-02 Ex_ueg -0.2145013E-02 Ec_ueg -0.4831984E-03 Delta_ex -0.2599032E-02 Delta_ec 0.8772196E-03 Delta_et -0.6470403E-02 Pxc 0.4439197E+01 Qxc -0.2962807E+01 3,+1 31 3 -1 -2.016182 1.047390 0.514944 Rho 0.2718853E-01 |GRAD(Rho)| 0.9123928E-16 GRAD(Rho)x -0.2996983E-16 GRAD(Rho)y 0.7270528E-16 GRAD(Rho)z -0.4626399E-16 Laplacian 0.1097038E+00 (-1/4)Del**2(Rho)) -0.2742596E-01 Diamond 0.2599143E-01 Metallicity 0.1544190E+01 Ellipticity 0.1156439E+00 Gb(Abramov) 0.2534246E-01 Vb(Abramov) -0.2325896E-01 Hb(Abramov) 0.2083503E-02 Ex_ueg -0.6038087E-02 Ec_ueg -0.1199522E-02 Delta_ex -0.7938047E-02 Delta_ec 0.3575550E-02 Delta_et -0.3192085E-01 Pxc 0.5033743E+01 Qxc -0.2220091E+01 3,-1 32 3 -1 -0.235822 -2.368397 -0.456885 Rho 0.1692347E+00 |GRAD(Rho)| 0.4279056E-11 GRAD(Rho)x -0.3976394E-11 GRAD(Rho)y 0.2788176E-12 GRAD(Rho)z 0.1555916E-11 Laplacian 0.7038409E+00 (-1/4)Del**2(Rho)) -0.1759602E+00 Diamond 0.1638913E+01 Metallicity 0.5069373E+01 Ellipticity 0.1700107E-01 Gb(Abramov) 0.2659748E+00 Vb(Abramov) -0.3559894E+00 Hb(Abramov) -0.9001460E-01 Ex_ueg -0.6913599E-01 Ec_ueg -0.9685976E-02 Delta_ex -0.7779625E-01 Delta_ec 0.1717244E-01 Delta_et -0.2317595E+00 Pxc 0.7137742E+01 Qxc -0.4530297E+01 3,-1 33 3 -1 0.949695 -3.280343 -0.479824 Rho 0.2374661E+00 |GRAD(Rho)| 0.3237651E-15 GRAD(Rho)x 0.2109315E-15 GRAD(Rho)y 0.2455718E-15 GRAD(Rho)z 0.5122855E-17 Laplacian 0.8559230E+00 (-1/4)Del**2(Rho)) -0.2139807E+00 Diamond 0.3003091E+01 Metallicity 0.7331305E+01 Ellipticity 0.2351492E-01 Gb(Abramov) 0.4041135E+00 Vb(Abramov) -0.5942463E+00 Hb(Abramov) -0.1901328E+00 Ex_ueg -0.1086060E+00 Ec_ueg -0.1426413E-01 Delta_ex -0.1032043E+00 Delta_ec 0.1910594E-01 Delta_et -0.2651540E+00 Pxc 0.7613926E+01 Qxc -0.5401688E+01 3,-1 34 3 -1 0.546878 -2.529103 -1.750211 Rho 0.2390236E+00 |GRAD(Rho)| 0.1554904E-15 GRAD(Rho)x 0.2963938E-16 GRAD(Rho)y 0.8275173E-16 GRAD(Rho)z -0.1282611E-15 Laplacian 0.8526129E+00 (-1/4)Del**2(Rho)) -0.2131532E+00 Diamond 0.3019206E+01 Metallicity 0.7440393E+01 Ellipticity 0.1869514E-01 Gb(Abramov) 0.4064261E+00 Vb(Abramov) -0.5996990E+00 Hb(Abramov) -0.1932729E+00 Ex_ueg -0.1095568E+00 Ec_ueg -0.1437164E-01 Delta_ex -0.1030025E+00 Delta_ec 0.1903464E-01 Delta_et -0.2644030E+00 Pxc 0.7623124E+01 Qxc -0.5411318E+01 3,-1 35 3 -1 0.737151 -1.410505 -0.354353 Rho 0.8322858E-01 |GRAD(Rho)| 0.1154064E-14 GRAD(Rho)x 0.1007187E-14 GRAD(Rho)y 0.4057627E-15 GRAD(Rho)z 0.3908905E-15 Laplacian 0.3360149E+00 (-1/4)Del**2(Rho)) -0.8400373E-01 Diamond 0.3295082E+00 Metallicity 0.3253684E+01 Ellipticity 0.6064747E-01 Gb(Abramov) 0.1015561E+00 Vb(Abramov) -0.1191084E+00 Hb(Abramov) -0.1755236E-01 Ex_ueg -0.2683789E-01 Ec_ueg -0.4320849E-02 Delta_ex -0.3127712E-01 Delta_ec 0.9541358E-02 Delta_et -0.1138750E+00 Pxc 0.6211254E+01 Qxc -0.3278058E+01 3,-1 36 3 -1 -1.909695 -1.952108 -0.005129 Rho 0.1075590E+00 |GRAD(Rho)| 0.4230878E-13 GRAD(Rho)x -0.3571941E-13 GRAD(Rho)y -0.1137364E-13 GRAD(Rho)z -0.1961625E-13 Laplacian 0.4856984E+00 (-1/4)Del**2(Rho)) -0.1214246E+00 Diamond 0.6839664E+00 Metallicity 0.3451364E+01 Ellipticity 0.3102810E-01 Gb(Abramov) 0.1507965E+00 Vb(Abramov) -0.1801684E+00 Hb(Abramov) -0.2937188E-01 Ex_ueg -0.3777871E-01 Ec_ueg -0.5785178E-02 Delta_ex -0.4852568E-01 Delta_ec 0.1400220E-01 Delta_et -0.1773459E+00 Pxc 0.6530259E+01 Qxc -0.3465576E+01 3,-1 37 3 +1 1.660331 -0.486537 1.340616 Rho 0.1315345E-01 |GRAD(Rho)| 0.3304114E-14 GRAD(Rho)x -0.2382765E-14 GRAD(Rho)y -0.2868799E-15 GRAD(Rho)z 0.2270970E-14 Laplacian 0.5594193E-01 (-1/4)Del**2(Rho)) -0.1398548E-01 Diamond 0.2399286E-02 Metallicity 0.9028351E+00 Ellipticity -0.1404118E+01 Gb(Abramov) 0.1142809E-01 Vb(Abramov) -0.8870690E-02 Hb(Abramov) 0.2557397E-02 Ex_ueg -0.2293179E-02 Ec_ueg -0.5130747E-03 Delta_ex -0.2780801E-02 Delta_ec 0.6607515E-03 Delta_et -0.5114141E-02 Pxc 0.4469484E+01 Qxc -0.4208543E+01 3,+1 38 3 +1 -0.677143 -1.021619 0.441340 Rho 0.1224823E-01 |GRAD(Rho)| 0.2382620E-10 GRAD(Rho)x -0.1159242E-10 GRAD(Rho)y 0.1618011E-10 GRAD(Rho)z 0.1309610E-10 Laplacian 0.5349365E-01 (-1/4)Del**2(Rho)) -0.1337341E-01 Diamond 0.2509512E-02 Metallicity 0.8383651E+00 Ellipticity -0.1567390E+01 Gb(Abramov) 0.1078424E-01 Vb(Abramov) -0.8195071E-02 Hb(Abramov) 0.2589170E-02 Ex_ueg -0.2085209E-02 Ec_ueg -0.4710403E-03 Delta_ex -0.2729453E-02 Delta_ec 0.8474527E-03 Delta_et -0.6269994E-02 Pxc 0.4426816E+01 Qxc -0.3220773E+01 3,+1 39 3 -1 1.704583 -2.066746 -0.878965 Rho 0.1088464E+00 |GRAD(Rho)| 0.2181749E-13 GRAD(Rho)x -0.1959370E-13 GRAD(Rho)y -0.9576185E-14 GRAD(Rho)z -0.6217226E-15 Laplacian 0.4269558E+00 (-1/4)Del**2(Rho)) -0.1067390E+00 Diamond 0.5922626E+00 Metallicity 0.4004859E+01 Ellipticity 0.3727025E-01 Gb(Abramov) 0.1424050E+00 Vb(Abramov) -0.1780711E+00 Hb(Abramov) -0.3566609E-01 Ex_ueg -0.3838286E-01 Ec_ueg -0.5863984E-02 Delta_ex -0.4250511E-01 Delta_ec 0.1179462E-01 Delta_et -0.1490903E+00 Pxc 0.6545525E+01 Qxc -0.3603769E+01 3,-1 40 3 -1 2.014897 -0.414538 0.070832 Rho 0.3862915E-01 |GRAD(Rho)| 0.6902693E-16 GRAD(Rho)x -0.6898745E-16 GRAD(Rho)y -0.6680311E-18 GRAD(Rho)z -0.2236808E-17 Laplacian 0.1498666E+00 (-1/4)Del**2(Rho)) -0.3746665E-01 Diamond 0.5043052E-01 Metallicity 0.2029708E+01 Ellipticity 0.1215019E+00 Gb(Abramov) 0.3765216E-01 Vb(Abramov) -0.3783767E-01 Hb(Abramov) -0.1855112E-03 Ex_ueg -0.9644327E-02 Ec_ueg -0.1796721E-02 Delta_ex -0.1138079E-01 Delta_ec 0.4140922E-02 Delta_et -0.4073715E-01 Pxc 0.5367738E+01 Qxc -0.2748371E+01 3,-1 41 3 +1 1.357432 0.844303 -0.165330 Rho 0.1633840E-01 |GRAD(Rho)| 0.1559739E-16 GRAD(Rho)x 0.3512199E-17 GRAD(Rho)y 0.1477742E-16 GRAD(Rho)z 0.3545565E-17 Laplacian 0.5934746E-01 (-1/4)Del**2(Rho)) -0.1483686E-01 Diamond 0.3143538E-02 Metallicity 0.1221500E+01 Ellipticity -0.1554967E+01 Gb(Abramov) 0.1291178E-01 Vb(Abramov) -0.1098670E-01 Hb(Abramov) 0.1925082E-02 Ex_ueg -0.3061948E-02 Ec_ueg -0.6633746E-03 Delta_ex -0.3073572E-02 Delta_ec 0.6024365E-03 Delta_et -0.4969026E-02 Pxc 0.4615715E+01 Qxc -0.5101901E+01 3,+1 42 3 -1 2.926165 -1.118938 -0.475440 Rho 0.1711808E+00 |GRAD(Rho)| 0.3671271E-15 GRAD(Rho)x 0.1727541E-15 GRAD(Rho)y 0.1968369E-15 GRAD(Rho)z 0.2572812E-15 Laplacian 0.6509209E+00 (-1/4)Del**2(Rho)) -0.1627302E+00 Diamond 0.1552652E+01 Metallicity 0.5586975E+01 Ellipticity 0.5505366E-01 Gb(Abramov) 0.2600151E+00 Vb(Abramov) -0.3573000E+00 Hb(Abramov) -0.9728488E-01 Ex_ueg -0.7019807E-01 Ec_ueg -0.9812908E-02 Delta_ex -0.7228687E-01 Delta_ec 0.1607298E-01 Delta_et -0.2178737E+00 Pxc 0.7153646E+01 Qxc -0.4497415E+01 3,-1 43 3 -1 4.230051 -0.401232 -0.081623 Rho 0.2384020E+00 |GRAD(Rho)| 0.5929245E-15 GRAD(Rho)x -0.5859029E-15 GRAD(Rho)y 0.1375243E-16 GRAD(Rho)z 0.8993457E-16 Laplacian 0.8743089E+00 (-1/4)Del**2(Rho)) -0.2185772E+00 Diamond 0.3050833E+01 Metallicity 0.7224339E+01 Ellipticity 0.1003457E-01 Gb(Abramov) 0.4088975E+00 Vb(Abramov) -0.5992178E+00 Hb(Abramov) -0.1903203E+00 Ex_ueg -0.1091771E+00 Ec_ueg -0.1432872E-01 Delta_ex -0.1053611E+00 Delta_ec 0.1919343E-01 Delta_et -0.2651042E+00 Pxc 0.7619461E+01 Qxc -0.5489437E+01 3,-1 44 3 -1 2.058823 -0.696703 2.238540 Rho 0.4820998E-01 |GRAD(Rho)| 0.2011368E-16 GRAD(Rho)x -0.9936672E-17 GRAD(Rho)y -0.6196908E-17 GRAD(Rho)z 0.1635301E-16 Laplacian 0.1264973E+00 (-1/4)Del**2(Rho)) -0.3162432E-01 Diamond 0.9689501E-01 Metallicity 0.3478780E+01 Ellipticity 0.2545282E-01 Gb(Abramov) 0.3941855E-01 Vb(Abramov) -0.4721278E-01 Hb(Abramov) -0.7794233E-02 Ex_ueg -0.1295889E-01 Ec_ueg -0.2316170E-02 Delta_ex -0.1194033E-01 Delta_ec 0.6667935E-02 Delta_et -0.7037984E-01 Pxc 0.5594964E+01 Qxc -0.1790709E+01 3,-1 45 3 -1 -3.146079 1.038224 -0.274369 Rho 0.1343248E+00 |GRAD(Rho)| 0.3555362E-14 GRAD(Rho)x -0.2801890E-14 GRAD(Rho)y 0.2005395E-14 GRAD(Rho)z -0.8765876E-15 Laplacian 0.5532623E+00 (-1/4)Del**2(Rho)) -0.1383156E+00 Diamond 0.9968580E+00 Metallicity 0.4388092E+01 Ellipticity 0.3055152E-01 Gb(Abramov) 0.1933673E+00 Vb(Abramov) -0.2484190E+00 Hb(Abramov) -0.5505171E-01 Ex_ueg -0.5080736E-01 Ec_ueg -0.7447757E-02 Delta_ex -0.5800824E-01 Delta_ec 0.1472851E-01 Delta_et -0.1934829E+00 Pxc 0.6821833E+01 Qxc -0.3938499E+01 3,-1 46 3 -1 -3.168513 2.486437 -0.866691 Rho 0.2061143E+00 |GRAD(Rho)| 0.1144826E-14 GRAD(Rho)x -0.6509550E-15 GRAD(Rho)y 0.6979551E-15 GRAD(Rho)z -0.6322525E-15 Laplacian 0.7673579E+00 (-1/4)Del**2(Rho)) -0.1918395E+00 Diamond 0.2265116E+01 Metallicity 0.6458454E+01 Ellipticity 0.1874398E-01 Gb(Abramov) 0.3343907E+00 Vb(Abramov) -0.4769420E+00 Hb(Abramov) -0.1425512E+00 Ex_ueg -0.8992127E-01 Ec_ueg -0.1212823E-01 Delta_ex -0.8916447E-01 Delta_ec 0.1776855E-01 Delta_et -0.2443489E+00 Pxc 0.7414214E+01 Qxc -0.5018108E+01 3,-1 47 3 -1 -2.930700 2.400134 0.645113 Rho 0.2081631E+00 |GRAD(Rho)| 0.2630280E-14 GRAD(Rho)x 0.2623769E-14 GRAD(Rho)y 0.1235990E-15 GRAD(Rho)z -0.1375853E-15 Laplacian 0.7598888E+00 (-1/4)Del**2(Rho)) -0.1899722E+00 Diamond 0.2281084E+01 Metallicity 0.6630343E+01 Ellipticity 0.1002788E-01 Gb(Abramov) 0.3365783E+00 Vb(Abramov) -0.4831844E+00 Hb(Abramov) -0.1466061E+00 Ex_ueg -0.9111504E-01 Ec_ueg -0.1226615E-01 Delta_ex -0.8859289E-01 Delta_ec 0.1767583E-01 Delta_et -0.2437179E+00 Pxc 0.7428169E+01 Qxc -0.5012092E+01 3,-1 48 3 -1 0.374415 -0.070882 0.795319 Rho 0.1809586E+00 |GRAD(Rho)| 0.1501578E-15 GRAD(Rho)x 0.6542896E-16 GRAD(Rho)y -0.4440464E-17 GRAD(Rho)z -0.1350804E-15 Laplacian 0.5248518E+00 (-1/4)Del**2(Rho)) -0.1312129E+00 Diamond 0.1469903E+01 Metallicity 0.7601078E+01 Ellipticity 0.2678536E-01 Gb(Abramov) 0.2537019E+00 Vb(Abramov) -0.3761909E+00 Hb(Abramov) -0.1224890E+00 Ex_ueg -0.7559458E-01 Ec_ueg -0.1045396E-01 Delta_ex -0.6012448E-01 Delta_ec 0.1459628E-01 Delta_et -0.2045297E+00 Pxc 0.7231188E+01 Qxc -0.4119164E+01 3,-1 49 3 -1 0.297250 -0.115470 1.818332 Rho 0.1874726E+00 |GRAD(Rho)| 0.6389989E-15 GRAD(Rho)x -0.2377862E-15 GRAD(Rho)y 0.1892818E-15 GRAD(Rho)z -0.5620941E-15 Laplacian 0.5218316E+00 (-1/4)Del**2(Rho)) -0.1304579E+00 Diamond 0.1592046E+01 Metallicity 0.8109221E+01 Ellipticity 0.9133575E-01 Gb(Abramov) 0.2632906E+00 Vb(Abramov) -0.3961233E+00 Hb(Abramov) -0.1328327E+00 Ex_ueg -0.7924444E-01 Ec_ueg -0.1088408E-01 Delta_ex -0.6079719E-01 Delta_ec 0.1527319E-01 Delta_et -0.2175107E+00 Pxc 0.7280763E+01 Qxc -0.3980648E+01 3,-1 50 3 +1 1.941142 -0.879489 -0.258479 Rho 0.3195215E-01 |GRAD(Rho)| 0.3692144E-15 GRAD(Rho)x 0.3420580E-15 GRAD(Rho)y 0.1009513E-15 GRAD(Rho)z 0.9552177E-16 Laplacian 0.1272896E+00 (-1/4)Del**2(Rho)) -0.3182240E-01 Diamond 0.1997590E-01 Metallicity 0.1741755E+01 Ellipticity -0.2644841E+01 Gb(Abramov) 0.3045274E-01 Vb(Abramov) -0.2908308E-01 Hb(Abramov) 0.1369661E-02 Ex_ueg -0.7488335E-02 Ec_ueg -0.1444734E-02 Delta_ex -0.8193414E-02 Delta_ec 0.1689028E-02 Delta_et -0.1582668E-01 Pxc 0.5183192E+01 Qxc -0.4850963E+01 3,+1 51 3 -1 -3.233369 -0.602188 -0.111058 Rho 0.1320256E+00 |GRAD(Rho)| 0.9356459E-15 GRAD(Rho)x 0.5019449E-15 GRAD(Rho)y -0.5875021E-15 GRAD(Rho)z -0.5275660E-15 Laplacian 0.5434963E+00 (-1/4)Del**2(Rho)) -0.1358741E+00 Diamond 0.9620433E+00 Metallicity 0.4340239E+01 Ellipticity 0.3300989E-01 Gb(Abramov) 0.1888704E+00 Vb(Abramov) -0.2418667E+00 Hb(Abramov) -0.5299630E-01 Ex_ueg -0.4965116E-01 Ec_ueg -0.7303026E-02 Delta_ex -0.5678199E-01 Delta_ec 0.1458896E-01 Delta_et -0.1912245E+00 Pxc 0.6798710E+01 Qxc -0.3892120E+01 3,-1 52 3 -1 0.075607 2.331575 -0.721449 Rho 0.1651025E+00 |GRAD(Rho)| 0.1258790E-15 GRAD(Rho)x 0.1218101E-15 GRAD(Rho)y -0.3034919E-16 GRAD(Rho)z -0.9314186E-17 Laplacian 0.6755386E+00 (-1/4)Del**2(Rho)) -0.1688847E+00 Diamond 0.1537314E+01 Metallicity 0.5068572E+01 Ellipticity 0.1303939E-01 Gb(Abramov) 0.2552571E+00 Vb(Abramov) -0.3416296E+00 Hb(Abramov) -0.8637245E-01 Ex_ueg -0.6689441E-01 Ec_ueg -0.9417198E-02 Delta_ex -0.7429886E-01 Delta_ec 0.1674877E-01 Delta_et -0.2258189E+00 Pxc 0.7103431E+01 Qxc -0.4436080E+01 3,-1 53 3 -1 1.350194 -0.678704 2.517261 Rho 0.2995657E+00 |GRAD(Rho)| 0.4999880E-15 GRAD(Rho)x -0.3253157E-16 GRAD(Rho)y 0.4786504E-17 GRAD(Rho)z 0.4989056E-15 Laplacian -0.1499399E+01 (-1/4)Del**2(Rho)) 0.3748498E+00 Diamond 0.4997618E+01 Metallicity -0.6163812E+01 Ellipticity 0.8973109E-02 Gb(Abramov) 0.1351841E+00 Vb(Abramov) -0.6452180E+00 Hb(Abramov) -0.5100339E+00 Ex_ueg -0.1480385E+00 Ec_ueg -0.1865396E-01 Delta_ex 0.1448651E+00 Delta_ec 0.5343389E-01 Delta_et -0.1230520E+01 Pxc 0.7936034E+01 Qxc 0.2711110E+01 3,-1 54 3 -1 1.984240 1.821064 -0.498524 Rho 0.1117999E+00 |GRAD(Rho)| 0.3893194E-12 GRAD(Rho)x 0.1420006E-12 GRAD(Rho)y -0.5607734E-13 GRAD(Rho)z 0.3581352E-12 Laplacian 0.4528918E+00 (-1/4)Del**2(Rho)) -0.1132229E+00 Diamond 0.6507433E+00 Metallicity 0.3947793E+01 Ellipticity 0.1614273E-01 Gb(Abramov) 0.1499787E+00 Vb(Abramov) -0.1867345E+00 Hb(Abramov) -0.3675580E-01 Ex_ueg -0.3977775E-01 Ec_ueg -0.6045230E-02 Delta_ex -0.4540043E-01 Delta_ec 0.1248599E-01 Delta_et -0.1586975E+00 Pxc 0.6580022E+01 Qxc -0.3636109E+01 3,-1 55 3 -1 3.186273 -0.558476 1.009944 Rho 0.2203109E+00 |GRAD(Rho)| 0.5945588E-15 GRAD(Rho)x -0.8603144E-16 GRAD(Rho)y 0.4804371E-16 GRAD(Rho)z -0.5863365E-15 Laplacian 0.8058074E+00 (-1/4)Del**2(Rho)) -0.2014518E+00 Diamond 0.2575704E+01 Metallicity 0.6872404E+01 Ellipticity 0.2022021E-01 Gb(Abramov) 0.3650443E+00 Vb(Abramov) -0.5286367E+00 Hb(Abramov) -0.1635924E+00 Ex_ueg -0.9827275E-01 Ec_ueg -0.1308869E-01 Delta_ex -0.9524397E-01 Delta_ec 0.1829961E-01 Delta_et -0.2526998E+00 Pxc 0.7508217E+01 Qxc -0.5204700E+01 3,-1 56 3 -1 -3.231631 -1.805022 1.025696 Rho 0.2086166E+00 |GRAD(Rho)| 0.1801498E-13 GRAD(Rho)x 0.7883153E-14 GRAD(Rho)y 0.4879587E-14 GRAD(Rho)z -0.1544619E-13 Laplacian 0.7580858E+00 (-1/4)Del**2(Rho)) -0.1895215E+00 Diamond 0.2281222E+01 Metallicity 0.6670264E+01 Ellipticity 0.1081477E-01 Gb(Abramov) 0.3370407E+00 Vb(Abramov) -0.4845599E+00 Hb(Abramov) -0.1475192E+00 Ex_ueg -0.9137983E-01 Ec_ueg -0.1229671E-01 Delta_ex -0.8842939E-01 Delta_ec 0.1761854E-01 Delta_et -0.2429496E+00 Pxc 0.7431240E+01 Qxc -0.5019111E+01 3,-1 57 3 -1 -0.526532 0.188395 1.260392 Rho 0.2181010E+00 |GRAD(Rho)| 0.4087399E-11 GRAD(Rho)x -0.2162090E-11 GRAD(Rho)y 0.1778655E-11 GRAD(Rho)z -0.2978017E-11 Laplacian 0.8853643E+00 (-1/4)Del**2(Rho)) -0.2213411E+00 Diamond 0.3012527E+01 Metallicity 0.6150643E+01 Ellipticity 0.2285017E-01 Gb(Abramov) 0.3744590E+00 Vb(Abramov) -0.5275770E+00 Hb(Abramov) -0.1531180E+00 Ex_ueg -0.9696058E-01 Ec_ueg -0.1293845E-01 Delta_ex -0.1056852E+00 Delta_ec 0.2250299E-01 Delta_et -0.3196677E+00 Pxc 0.7493988E+01 Qxc -0.4696497E+01 3,-1 58 3 -1 1.315112 3.248289 -0.574610 Rho 0.2410568E+00 |GRAD(Rho)| 0.4472161E-15 GRAD(Rho)x 0.9147956E-16 GRAD(Rho)y 0.4359577E-15 GRAD(Rho)z 0.3968180E-16 Laplacian 0.8566003E+00 (-1/4)Del**2(Rho)) -0.2141501E+00 Diamond 0.3063107E+01 Metallicity 0.7511048E+01 Ellipticity 0.1004749E-01 Gb(Abramov) 0.4108486E+00 Vb(Abramov) -0.6075471E+00 Hb(Abramov) -0.1966985E+00 Ex_ueg -0.1108011E+00 Ec_ueg -0.1451220E-01 Delta_ex -0.1037061E+00 Delta_ec 0.1906364E-01 Delta_et -0.2648373E+00 Pxc 0.7635035E+01 Qxc -0.5439999E+01 3,-1 59 3 -1 3.028123 0.563563 -0.132922 Rho 0.1706482E+00 |GRAD(Rho)| 0.4484015E-15 GRAD(Rho)x 0.5560602E-16 GRAD(Rho)y -0.4360119E-15 GRAD(Rho)z 0.8868774E-16 Laplacian 0.6804062E+00 (-1/4)Del**2(Rho)) -0.1701016E+00 Diamond 0.1600244E+01 Metallicity 0.5317174E+01 Ellipticity 0.5056227E-01 Gb(Abramov) 0.2641443E+00 Vb(Abramov) -0.3581871E+00 Hb(Abramov) -0.9404275E-01 Ex_ueg -0.6990698E-01 Ec_ueg -0.9778144E-02 Delta_ex -0.7536265E-01 Delta_ec 0.1656483E-01 Delta_et -0.2237709E+00 Pxc 0.7149309E+01 Qxc -0.4549559E+01 3,-1 60 3 -1 -1.689747 2.157163 -0.474618 Rho 0.1116669E+00 |GRAD(Rho)| 0.1952844E-15 GRAD(Rho)x 0.1835419E-15 GRAD(Rho)y -0.5651404E-16 GRAD(Rho)z -0.3541953E-16 Laplacian 0.5072123E+00 (-1/4)Del**2(Rho)) -0.1268031E+00 Diamond 0.7432049E+00 Metallicity 0.3518015E+01 Ellipticity 0.2990419E-01 Gb(Abramov) 0.1588846E+00 Vb(Abramov) -0.1909661E+00 Hb(Abramov) -0.3208150E-01 Ex_ueg -0.3971469E-01 Ec_ueg -0.6037057E-02 Delta_ex -0.5105974E-01 Delta_ec 0.1439472E-01 Delta_et -0.1835068E+00 Pxc 0.6578485E+01 Qxc -0.3547117E+01 3,-1 61 3 -1 0.344364 0.788602 1.305172 Rho 0.2066510E+00 |GRAD(Rho)| 0.8653790E-15 GRAD(Rho)x -0.3751286E-15 GRAD(Rho)y -0.7789219E-15 GRAD(Rho)z 0.3794759E-16 Laplacian 0.7421192E+00 (-1/4)Del**2(Rho)) -0.1855298E+00 Diamond 0.2390377E+01 Metallicity 0.6707109E+01 Ellipticity 0.4409136E-01 Gb(Abramov) 0.3310813E+00 Vb(Abramov) -0.4766328E+00 Hb(Abramov) -0.1455515E+00 Ex_ueg -0.9023363E-01 Ec_ueg -0.1216434E-01 Delta_ex -0.8754284E-01 Delta_ec 0.1940977E-01 Delta_et -0.2750813E+00 Pxc 0.7417883E+01 Qxc -0.4510247E+01 3,-1 62 3 -1 0.880258 1.946611 0.331808 Rho 0.7778579E-01 |GRAD(Rho)| 0.6268744E-16 GRAD(Rho)x -0.3406767E-17 GRAD(Rho)y -0.1193131E-16 GRAD(Rho)z 0.6144716E-16 Laplacian 0.2991972E+00 (-1/4)Del**2(Rho)) -0.7479931E-01 Diamond 0.2669385E+00 Metallicity 0.3264546E+01 Ellipticity 0.1413396E-02 Gb(Abramov) 0.9056383E-01 Vb(Abramov) -0.1063284E+00 Hb(Abramov) -0.1576452E-01 Ex_ueg -0.2452367E-01 Ec_ueg -0.4000376E-02 Delta_ex -0.2734425E-01 Delta_ec 0.8472146E-02 Delta_et -0.9950459E-01 Pxc 0.6130341E+01 Qxc -0.3227547E+01 3,-1 63 3 -1 1.206775 2.192542 -1.651827 Rho 0.2335199E+00 |GRAD(Rho)| 0.6371202E-15 GRAD(Rho)x -0.1012103E-15 GRAD(Rho)y -0.1234229E-15 GRAD(Rho)z 0.6168026E-15 Laplacian 0.8679209E+00 (-1/4)Del**2(Rho)) -0.2169802E+00 Diamond 0.2957757E+01 Metallicity 0.7030824E+01 Ellipticity 0.2104209E-01 Gb(Abramov) 0.3989118E+00 Vb(Abramov) -0.5808433E+00 Hb(Abramov) -0.1819316E+00 Ex_ueg -0.1062063E+00 Ec_ueg -0.1399231E-01 Delta_ex -0.1040484E+00 Delta_ec 0.1920647E-01 Delta_et -0.2652491E+00 Pxc 0.7590332E+01 Qxc -0.5417363E+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 47 33 32 34 35 39 54 59 58 52 63 62 27 31 57 36 51 56 28 46 60 45 55 44 40 42 43 48 49 61 53 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.799445 1.748514 1.864402 1.745918 2.153258 2.050550 2.031227 1.865858 1.742218 1.875364 1.754631 2.195226 2.481888 2.616001 1.522955 2.027968 1.964010 1.798671 1.802437 1.802172 2.012119 1.957207 1.776172 1.674330 2.492391 1.872138 1.745706 1.608469 1.601422 1.551487 1.016748 1.799510 1.748533 1.864631 1.745962 2.154393 2.051494 2.032009 1.866249 1.742321 1.875651 1.754663 2.196640 2.483431 2.617621 1.523046 2.028191 1.964365 1.798748 1.802467 1.802214 2.012376 1.957542 1.776257 1.681729 2.493097 1.872500 1.745718 1.608849 1.601856 1.551608 1.016913 23 22 22 21 25 25 25 23 23 22 21 25 29 29 19 24 23 23 22 22 24 24 24 25 29 23 21 21 21 19 16 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 O W O W O O O Ta O Ta O W O O P O O O O O O O O O O H -0.9782 2.3455 -1.0016 2.3071 -0.8066 -0.9324 -0.8014 2.0728 -0.9651 2.0854 -0.8776 2.4030 -1.0154 -0.8056 1.9981 -1.0199 -1.0792 -1.0469 -0.9681 -0.9630 -0.9978 -0.8078 -0.7314 -0.8112 -0.9119 0.3091 1.9405 2.1209 1.9360 2.1420 1.9626 1.9028 1.9646 2.1309 1.9414 2.1298 1.9588 2.0939 1.9259 1.9636 2.5995 1.9245 1.9270 1.8963 1.9406 1.9396 1.9412 1.9588 1.8660 1.9629 1.9077 0.5361 5.0115 6.1289 5.0336 6.1367 4.8094 4.9907 4.8013 6.1152 4.9976 6.1131 4.8844 6.1212 5.0612 4.8069 7.5812 5.0677 5.1245 5.1100 5.0012 4.9975 5.0230 4.8155 4.8221 4.8135 4.9629 0.1549 0.0262 3.3781 0.0320 3.3870 0.0345 0.0389 0.0354 2.6507 0.0261 2.6415 0.0344 3.3550 0.0284 0.0351 0.8212 0.0277 0.0277 0.0406 0.0264 0.0259 0.0336 0.0335 0.0433 0.0348 0.0413 0.0000 0.0000 14.0267 0.0000 14.0271 0.0000 0.0000 0.0000 14.0303 0.0000 14.0301 0.0000 14.0269 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 O W O W O O O Ta O Ta O W O O P O O O O O O O O O O H -1.045174 2.428380 -0.969824 2.442452 -0.856370 -0.990952 -0.837990 2.258543 -1.050335 2.250941 -0.819337 2.416154 -1.010668 -0.849742 2.000972 -1.019604 -1.067789 -1.032539 -1.039519 -1.049473 -0.962523 -0.868125 -0.581305 -0.854063 -0.958851 0.066741 -0.964449 1.923818 -0.769353 1.938424 -0.751614 -0.794435 -0.714039 1.831211 -0.983270 1.823304 -0.718327 1.907005 -0.767910 -0.727966 1.609155 -0.768280 -0.864749 -0.793841 -0.958087 -0.983764 -0.783214 -0.773963 -0.670707 -0.738850 -0.822054 0.315956 -0.976363 2.052188 -0.834227 2.051866 -0.766557 -0.857287 -0.712516 1.967033 -0.996226 1.967572 -0.792815 1.977052 -0.890921 -0.733157 1.683958 -0.888159 -0.948332 -0.832229 -0.961825 -0.996254 -0.835795 -0.783365 -0.743398 -0.723588 -0.856769 0.430115 20.86110122 -1.61888668 3.06965289 21.14779201 -72.69724407 6.80464810 9.43483495 -12.51105683 3.02021634 85.20830090 -178.2073 198.4312 -19.3167 -205.7231 -22.9752 -227.7911 May03-2024 14:38:43 Nodes: 1 Procs: 1 May03-2024 14:38:43 Nodes: 1 Procs: 1 0 May03-2024 14:38:44 Nodes: 1 Procs: 1 May03-2024 14:38:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 May03-2024 14:38:45 Nodes: 1 Procs: 1 May03-2024 14:38:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 May03-2024 14:38:47 Nodes: 1 Procs: 1 May03-2024 14:38:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 May03-2024 14:38:50 Nodes: 1 Procs: 1 May03-2024 14:38:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 May03-2024 14:38:51 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -7.47022564 -7.83165735 -8.07372165 -8.21997845 -8.27938397 -8.30436760 -8.33828924 -8.34420927 -8.35143870 -8.35512034 -8.35758602 -8.35923760 -8.36091972 -8.36206272 -8.36283728 -8.36333081 -8.36395589 -8.36466802 -8.36498259 -8.36540541 -8.36588087 -8.36619813 -8.36671800 -8.36719828 -8.36758759 -8.36800042 -8.36847515 -8.36868363 -8.36900191 -8.36916844 -8.36927842 -8.36938932 -8.36955384 -8.36968383 -8.36979139 -8.36989559 -8.36999815 -8.37007317 -8.37024632 -8.37033170 -8.37034769 -8.37033266 -8.37028304 -8.37027989 -8.37016153 -8.37011855 -8.37017885 -8.37017904 -8.37003074 -8.36989069 -8.36981256 -8.36981144 -8.36977546 -8.36954543 -8.36978885 -8.36973054 -8.36961411 -8.37001961 -8.36991084 -8.37019630 -8.37020861 -8.37012658 -8.37022405 -8.37040797 -8.37040241 -8.37033444 -8.37013167 -8.37016260 -8.37025835 -8.37029379 -8.37025018 -8.37035059 -8.37037335 -8.37043437 -8.37051442 -8.37056171 -8.37056626 -8.37065266 -8.37082598 -8.37088878 -8.37093842 -8.37099703 -8.37103360 -8.37105779 -8.37108081 -8.37109607 -8.37111593 -8.37113260 -8.37114355 -8.37114658 -8.37115696 -8.37116248 -8.37116894 -8.37117062 GEOMETRY CONVERGED