ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov05-2023 16:28:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.37 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 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov05-2023 16:28:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 0.60 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 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 0 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov05-2023 16:28:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 0 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Nov05-2023 16:28:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov05-2023 16:28:22 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 0 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Nov05-2023 16:28:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov05-2023 16:28:22 Nodes: 1 Procs: 1 Nov05-2023 16:28:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov05-2023 16:28:25 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1349.133721999999 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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 Nov05-2023 16:28:23 1 1 Tungsten TZP 4d t21.O ADF 2019 Nov05-2023 16:28:22 1 1 Oxygen TZP 1s t21.P ADF 2019 Nov05-2023 16:28:21 1 1 Phosphorus TZP 1s t21.H ADF 2019 Nov05-2023 16:28:20 1 1 Hydrogen TZP 1 1 -9.83711140 0.01839112 0.00100000 F 0.00611164 0.00066667 F 0.01839112 0.00611164 0.00961008 0.01000000 T 0.00332348 0.00666667 T Cartesian 1349.133721999999 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-1.130418 2.389200 -1.529317 Rho 0.3189234E+03 3,-3 11 3 -3 1.110546 -2.879297 2.474059 Rho 0.3192246E+03 3,-3 12 3 -3 2.846206 -0.998150 3.409030 Rho 0.3192390E+03 3,-3 13 3 -3 3.668746 0.088363 -1.510833 Rho 0.3192365E+03 3,-3 14 3 -3 2.966713 -2.484049 -2.013691 Rho 0.3192436E+03 3,-3 15 3 -3 1.141503 2.536804 -3.093793 Rho 0.3187394E+03 3,-3 16 3 -3 -0.976512 0.940948 -3.956513 Rho 0.3193258E+03 3,-3 17 3 -3 -2.978216 3.282279 0.464413 Rho 0.3192478E+03 3,-3 18 3 -3 -3.775372 1.409501 -1.372467 Rho 0.3192326E+03 3,-3 19 3 -3 -2.088551 1.315518 3.651348 Rho 0.3192286E+03 3,-3 20 3 -3 -2.633719 -1.344675 3.159745 Rho 0.3192439E+03 3,-3 21 3 -3 -0.659927 1.631983 1.101058 Rho 0.3187448E+03 3,-3 22 3 -3 1.696441 0.938684 1.775551 Rho 0.3187740E+03 3,-3 23 3 -3 1.123443 1.012076 -0.674944 Rho 0.3187237E+03 3,-3 24 3 -3 1.329975 3.218044 0.659479 Rho 0.3188975E+03 3,-3 25 3 -3 -1.260667 -0.138388 -1.322026 Rho 0.3187445E+03 3,-3 26 3 -3 -2.088879 -2.447976 -0.580784 Rho 0.3189118E+03 3,-3 27 3 -3 -0.551773 -1.076587 0.995192 Rho 0.3187119E+03 3,-3 28 3 -3 0.405655 -2.068720 -1.096203 Rho 0.3188019E+03 3,-3 29 3 -3 0.893128 1.769532 0.727925 Rho 0.2439591E+04 3,-3 30 3 -3 -0.913595 -1.502747 -0.495345 Rho 0.2439591E+04 3,-3 31 3 -3 0.876798 2.923267 -3.951917 Rho 0.4656318E+00 3,-3 32 3 -1 -3.169987 1.573990 -0.860225 Rho 0.2298035E+00 |GRAD(Rho)| 0.4304124E-15 GRAD(Rho)x -0.4135147E-15 GRAD(Rho)y -0.1111578E-15 GRAD(Rho)z -0.4363914E-16 Laplacian 0.8731006E+00 (-1/4)Del**2(Rho)) -0.2182751E+00 Diamond 0.2907746E+01 Metallicity 0.6804714E+01 Ellipticity 0.1837331E-01 Gb(Abramov) 0.3930668E+00 Vb(Abramov) -0.5678584E+00 Hb(Abramov) -0.1747916E+00 Ex_ueg -0.1039586E+00 Ec_ueg -0.1373711E-01 Delta_ex -0.1041723E+00 Delta_ec 0.1930349E-01 Delta_et -0.2659589E+00 Pxc 0.7567724E+01 Qxc -0.5396550E+01 3,-1 33 3 -1 -1.746869 2.083790 -0.932719 Rho 0.1432353E+00 |GRAD(Rho)| 0.2572933E-14 GRAD(Rho)x -0.1801958E-14 GRAD(Rho)y -0.5616235E-15 GRAD(Rho)z 0.1748574E-14 Laplacian 0.5545463E+00 (-1/4)Del**2(Rho)) -0.1386366E+00 Diamond 0.1081243E+01 Metallicity 0.4872576E+01 Ellipticity 0.3606164E-01 Gb(Abramov) 0.2050106E+00 Vb(Abramov) -0.2713846E+00 Hb(Abramov) -0.6637401E-01 Ex_ueg -0.5535009E-01 Ec_ueg -0.8011889E-02 Delta_ex -0.5907458E-01 Delta_ec 0.1457265E-01 Delta_et -0.1934505E+00 Pxc 0.6908494E+01 Qxc -0.4053798E+01 3,-1 34 3 -1 -1.834635 0.779015 -0.785352 Rho 0.3803946E-01 |GRAD(Rho)| 0.8166993E-16 GRAD(Rho)x -0.6126452E-16 GRAD(Rho)y 0.5389459E-16 GRAD(Rho)z 0.3465424E-17 Laplacian 0.1429070E+00 (-1/4)Del**2(Rho)) -0.3572676E-01 Diamond 0.4914428E-01 Metallicity 0.2074675E+01 Ellipticity 0.6847563E-01 Gb(Abramov) 0.3617141E-01 Vb(Abramov) -0.3661606E-01 Hb(Abramov) -0.4446500E-03 Ex_ueg -0.9448528E-02 Ec_ueg -0.1765278E-02 Delta_ex -0.1093783E-01 Delta_ec 0.4176417E-02 Delta_et -0.4093870E-01 Pxc 0.5352431E+01 Qxc -0.2618951E+01 3,-1 35 3 -1 -0.647490 0.441480 -1.870682 Rho 0.9322075E-01 |GRAD(Rho)| 0.4900222E-12 GRAD(Rho)x 0.2363516E-12 GRAD(Rho)y 0.3043541E-12 GRAD(Rho)z -0.3027016E-12 Laplacian 0.3636909E+00 (-1/4)Del**2(Rho)) -0.9092273E-01 Diamond 0.4141637E+00 Metallicity 0.3631352E+01 Ellipticity 0.3544420E-01 Gb(Abramov) 0.1156439E+00 Vb(Abramov) -0.1403651E+00 Hb(Abramov) -0.2472116E-01 Ex_ueg -0.3121777E-01 Ec_ueg -0.4916252E-02 Delta_ex -0.3484413E-01 Delta_ec 0.1025060E-01 Delta_et -0.1254820E+00 Pxc 0.6349911E+01 Qxc -0.3399228E+01 3,-1 36 3 +1 0.287042 0.202687 1.234492 Rho 0.1020204E-01 |GRAD(Rho)| 0.1573065E-16 GRAD(Rho)x -0.7172494E-17 GRAD(Rho)y -0.1398837E-16 GRAD(Rho)z -0.5780016E-18 Laplacian 0.4126135E-01 (-1/4)Del**2(Rho)) -0.1031534E-01 Diamond 0.1289142E-02 Metallicity 0.8014595E+00 Ellipticity -0.1334454E+01 Gb(Abramov) 0.8254779E-02 Vb(Abramov) -0.6194220E-02 Hb(Abramov) 0.2060558E-02 Ex_ueg -0.1634185E-02 Ec_ueg -0.3772184E-03 Delta_ex -0.1931287E-02 Delta_ec 0.5133961E-03 Delta_et -0.3717060E-02 Pxc 0.4332198E+01 Qxc -0.3761788E+01 3,+1 37 3 -1 -0.374107 -1.720837 -0.738413 Rho 0.2023766E+00 |GRAD(Rho)| 0.3181642E-12 GRAD(Rho)x -0.2756492E-12 GRAD(Rho)y 0.1016260E-12 GRAD(Rho)z 0.1221399E-12 Laplacian 0.7253391E+00 (-1/4)Del**2(Rho)) -0.1813348E+00 Diamond 0.2303896E+01 Metallicity 0.6627342E+01 Ellipticity 0.3293097E-01 Gb(Abramov) 0.3211844E+00 Vb(Abramov) -0.4610341E+00 Hb(Abramov) -0.1398497E+00 Ex_ueg -0.8775373E-01 Ec_ueg -0.1187722E-01 Delta_ex -0.8528710E-01 Delta_ec 0.1937875E-01 Delta_et -0.2749314E+00 Pxc 0.7388407E+01 Qxc -0.4401063E+01 3,-1 38 3 -1 1.297676 -1.537478 -1.177583 Rho 0.7734193E-01 |GRAD(Rho)| 0.3749121E-16 GRAD(Rho)x 0.1663573E-17 GRAD(Rho)y 0.1284271E-16 GRAD(Rho)z -0.3518363E-16 Laplacian 0.3141240E+00 (-1/4)Del**2(Rho)) -0.7853101E-01 Diamond 0.2828711E+00 Metallicity 0.3079902E+01 Ellipticity 0.6031614E-02 Gb(Abramov) 0.9266531E-01 Vb(Abramov) -0.1067996E+00 Hb(Abramov) -0.1413430E-01 Ex_ueg -0.2433726E-01 Ec_ueg -0.3974368E-02 Delta_ex -0.2878083E-01 Delta_ec 0.9101243E-02 Delta_et -0.1069131E+00 Pxc 0.6123556E+01 Qxc -0.3162297E+01 3,-1 39 3 +1 0.859354 -1.364775 0.320311 Rho 0.9849049E-02 |GRAD(Rho)| 0.2396823E-16 GRAD(Rho)x -0.2337078E-16 GRAD(Rho)y -0.1863819E-17 GRAD(Rho)z -0.4980833E-17 Laplacian 0.4275425E-01 (-1/4)Del**2(Rho)) -0.1068856E-01 Diamond 0.1270855E-02 Metallicity 0.7293864E+00 Ellipticity -0.1305872E+01 Gb(Abramov) 0.8425058E-02 Vb(Abramov) -0.6161552E-02 Hb(Abramov) 0.2263506E-02 Ex_ueg -0.1559232E-02 Ec_ueg -0.3612069E-03 Delta_ex -0.1982028E-02 Delta_ec 0.5305723E-03 Delta_et -0.3809605E-02 Pxc 0.4316728E+01 Qxc -0.3735642E+01 3,+1 40 3 +3 0.884406 -0.404330 0.296190 Rho 0.6413771E-02 |GRAD(Rho)| 0.4199206E-17 GRAD(Rho)x -0.1534513E-17 GRAD(Rho)y -0.2088133E-17 GRAD(Rho)z 0.3304285E-17 Laplacian 0.2448927E-01 (-1/4)Del**2(Rho)) -0.6122317E-02 Diamond 0.2985239E-03 Metallicity 0.6230072E+00 Ellipticity -0.8373654E+00 Gb(Abramov) 0.4717252E-02 Vb(Abramov) -0.3312188E-02 Hb(Abramov) 0.1405064E-02 Ex_ueg -0.8801087E-03 Ec_ueg -0.2082514E-03 Delta_ex -0.9456525E-03 Delta_ec 0.1765923E-03 Delta_et -0.1265098E-02 Pxc 0.4226183E+01 Qxc -0.5355006E+01 3,+3 41 3 -1 0.455920 -1.120212 1.593994 Rho 0.4256149E-01 |GRAD(Rho)| 0.9272256E-16 GRAD(Rho)x 0.7915311E-16 GRAD(Rho)y 0.4385910E-17 GRAD(Rho)z 0.4809390E-16 Laplacian 0.1670883E+00 (-1/4)Del**2(Rho)) -0.4177208E-01 Diamond 0.6770963E-01 Metallicity 0.2139744E+01 Ellipticity 0.1524542E-01 Gb(Abramov) 0.4274498E-01 Vb(Abramov) -0.4371788E-01 Hb(Abramov) -0.9728989E-03 Ex_ueg -0.1097508E-01 Ec_ueg -0.2008026E-02 Delta_ex -0.1319210E-01 Delta_ec 0.4952452E-02 Delta_et -0.5004094E-01 Pxc 0.5465603E+01 Qxc -0.2663752E+01 3,-1 42 3 -1 0.719004 -0.771593 2.822931 Rho 0.1423335E+00 |GRAD(Rho)| 0.2473655E-12 GRAD(Rho)x 0.1985930E-12 GRAD(Rho)y -0.9995516E-13 GRAD(Rho)z -0.1084413E-12 Laplacian 0.5398997E+00 (-1/4)Del**2(Rho)) -0.1349749E+00 Diamond 0.1050062E+01 Metallicity 0.4952358E+01 Ellipticity 0.3180712E-01 Gb(Abramov) 0.2013907E+00 Vb(Abramov) -0.2678064E+00 Hb(Abramov) -0.6641572E-01 Ex_ueg -0.5488597E-01 Ec_ueg -0.7954570E-02 Delta_ex -0.5748310E-01 Delta_ec 0.1431120E-01 Delta_et -0.1900086E+00 Pxc 0.6899929E+01 Qxc -0.4016651E+01 3,-1 43 3 -1 -1.503025 1.698172 0.424225 Rho 0.6504974E-01 |GRAD(Rho)| 0.1674064E-15 GRAD(Rho)x 0.1608397E-15 GRAD(Rho)y 0.2132829E-17 GRAD(Rho)z 0.4637844E-16 Laplacian 0.2578162E+00 (-1/4)Del**2(Rho)) -0.6445405E-01 Diamond 0.1848156E+00 Metallicity 0.2812196E+01 Ellipticity 0.3609296E-01 Gb(Abramov) 0.7317893E-01 Vb(Abramov) -0.8190382E-01 Hb(Abramov) -0.8724883E-02 Ex_ueg -0.1932172E-01 Ec_ueg -0.3262264E-02 Delta_ex -0.2262612E-01 Delta_ec 0.7553361E-02 Delta_et -0.8512213E-01 Pxc 0.5922795E+01 Qxc -0.2995503E+01 3,-1 44 3 -1 -2.671528 1.067803 0.452648 Rho 0.1504797E+00 |GRAD(Rho)| 0.4543463E-12 GRAD(Rho)x -0.9429127E-13 GRAD(Rho)y -0.3129050E-12 GRAD(Rho)z 0.3156424E-12 Laplacian 0.5774165E+00 (-1/4)Del**2(Rho)) -0.1443541E+00 Diamond 0.1194288E+01 Metallicity 0.5080663E+01 Ellipticity 0.5305962E-01 Gb(Abramov) 0.2184719E+00 Vb(Abramov) -0.2925896E+00 Hb(Abramov) -0.7411775E-01 Ex_ueg -0.5911380E-01 Ec_ueg -0.8474228E-02 Delta_ex -0.6225277E-01 Delta_ec 0.1498690E-01 Delta_et -0.2004004E+00 Pxc 0.6975715E+01 Qxc -0.4153813E+01 3,-1 45 3 +1 0.129019 0.558977 2.027699 Rho 0.1012419E-01 |GRAD(Rho)| 0.1467409E-16 GRAD(Rho)x -0.6643284E-17 GRAD(Rho)y 0.2681450E-17 GRAD(Rho)z -0.1280647E-16 Laplacian 0.4313037E-01 (-1/4)Del**2(Rho)) -0.1078259E-01 Diamond 0.1173441E-02 Metallicity 0.7570021E+00 Ellipticity -0.1216672E+01 Gb(Abramov) 0.8548803E-02 Vb(Abramov) -0.6315013E-02 Hb(Abramov) 0.2233790E-02 Ex_ueg -0.1617579E-02 Ec_ueg -0.3736826E-03 Delta_ex -0.1956711E-02 Delta_ec 0.4330765E-03 Delta_et -0.3219498E-02 Pxc 0.4328751E+01 Qxc -0.4518165E+01 3,+1 46 3 +1 1.370373 0.127888 -1.534219 Rho 0.2994689E-01 |GRAD(Rho)| 0.6023820E-14 GRAD(Rho)x 0.2845273E-14 GRAD(Rho)y -0.5037145E-14 GRAD(Rho)z -0.1678689E-14 Laplacian 0.1188988E+00 (-1/4)Del**2(Rho)) -0.2972470E-01 Diamond 0.1603027E-01 Metallicity 0.1673742E+01 Ellipticity -0.2145066E+01 Gb(Abramov) 0.2810838E-01 Vb(Abramov) -0.2649206E-01 Hb(Abramov) 0.1616321E-02 Ex_ueg -0.6868375E-02 Ec_ueg -0.1340868E-02 Delta_ex -0.7428421E-02 Delta_ec 0.1421411E-02 Delta_et -0.1315887E-01 Pxc 0.5122335E+01 Qxc -0.5226088E+01 3,+1 47 3 +1 1.725993 0.048096 0.417901 Rho 0.1020030E-01 |GRAD(Rho)| 0.1819363E-17 GRAD(Rho)x 0.4015019E-18 GRAD(Rho)y 0.1329728E-17 GRAD(Rho)z -0.1175033E-17 Laplacian 0.4543024E-01 (-1/4)Del**2(Rho)) -0.1135756E-01 Diamond 0.1438381E-02 Metallicity 0.7277072E+00 Ellipticity -0.1309089E+01 Gb(Abramov) 0.8949203E-02 Vb(Abramov) -0.6540846E-02 Hb(Abramov) 0.2408357E-02 Ex_ueg -0.1633814E-02 Ec_ueg -0.3771395E-03 Delta_ex -0.2133256E-02 Delta_ec 0.5776473E-03 Delta_et -0.4171367E-02 Pxc 0.4332121E+01 Qxc -0.3693008E+01 3,+1 48 3 +3 0.142028 0.275531 1.694931 Rho 0.9562783E-02 |GRAD(Rho)| 0.2212007E-16 GRAD(Rho)x 0.1454623E-16 GRAD(Rho)y 0.1550846E-16 GRAD(Rho)z -0.6098558E-17 Laplacian 0.4020634E-01 (-1/4)Del**2(Rho)) -0.1005159E-01 Diamond 0.6698739E-03 Metallicity 0.7384013E+00 Ellipticity -0.7411472E+00 Gb(Abramov) 0.7938074E-02 Vb(Abramov) -0.5824563E-02 Hb(Abramov) 0.2113511E-02 Ex_ueg -0.1499101E-02 Ec_ueg -0.3482609E-03 Delta_ex -0.1662657E-02 Delta_ec 0.1651598E-03 Delta_et -0.1474035E-02 Pxc 0.4304533E+01 Qxc -0.1006696E+02 3,+3 49 3 -1 0.976344 1.463162 0.162033 Rho 0.1790348E+00 |GRAD(Rho)| 0.6965882E-13 GRAD(Rho)x -0.8223709E-14 GRAD(Rho)y 0.3395036E-13 GRAD(Rho)z 0.6026687E-13 Laplacian 0.5141090E+00 (-1/4)Del**2(Rho)) -0.1285272E+00 Diamond 0.1429650E+01 Metallicity 0.7622906E+01 Ellipticity 0.2812608E-01 Gb(Abramov) 0.2489767E+00 Vb(Abramov) -0.3694261E+00 Hb(Abramov) -0.1204494E+00 Ex_ueg -0.7452497E-01 Ec_ueg -0.1032740E-01 Delta_ex -0.5880441E-01 Delta_ec 0.1445035E-01 Delta_et -0.2024710E+00 Pxc 0.7216235E+01 Qxc -0.4069412E+01 3,-1 50 3 -1 1.211883 1.423340 1.149665 Rho 0.2005484E+00 |GRAD(Rho)| 0.2476374E-15 GRAD(Rho)x -0.1284122E-15 GRAD(Rho)y 0.9132641E-16 GRAD(Rho)z 0.1910342E-15 Laplacian 0.7077669E+00 (-1/4)Del**2(Rho)) -0.1769417E+00 Diamond 0.2230352E+01 Metallicity 0.6689929E+01 Ellipticity 0.3131666E-01 Gb(Abramov) 0.3152491E+00 Vb(Abramov) -0.4535564E+00 Hb(Abramov) -0.1383074E+00 Ex_ueg -0.8669830E-01 Ec_ueg -0.1175472E-01 Delta_ex -0.8307788E-01 Delta_ec 0.1903371E-01 Delta_et -0.2699805E+00 Pxc 0.7375615E+01 Qxc -0.4364775E+01 3,-1 51 3 -1 2.666350 -1.810997 -1.686030 Rho 0.2334939E+00 |GRAD(Rho)| 0.6874323E-14 GRAD(Rho)x 0.6583167E-14 GRAD(Rho)y 0.9110551E-15 GRAD(Rho)z -0.1757329E-14 Laplacian 0.8570342E+00 (-1/4)Del**2(Rho)) -0.2142586E+00 Diamond 0.2931262E+01 Metallicity 0.7118814E+01 Ellipticity 0.1743526E-01 Gb(Abramov) 0.3970502E+00 Vb(Abramov) -0.5798418E+00 Hb(Abramov) -0.1827916E+00 Ex_ueg -0.1061905E+00 Ec_ueg -0.1399053E-01 Delta_ex -0.1028010E+00 Delta_ec 0.1907458E-01 Delta_et -0.2638917E+00 Pxc 0.7590175E+01 Qxc -0.5389425E+01 3,-1 52 3 -1 2.361684 -1.187238 -0.299742 Rho 0.1529586E+00 |GRAD(Rho)| 0.1375190E-13 GRAD(Rho)x -0.1137214E-13 GRAD(Rho)y -0.5169584E-14 GRAD(Rho)z -0.5750175E-14 Laplacian 0.6212056E+00 (-1/4)Del**2(Rho)) -0.1553014E+00 Diamond 0.1300040E+01 Metallicity 0.4852894E+01 Ellipticity 0.3395811E-01 Gb(Abramov) 0.2291445E+00 Vb(Abramov) -0.3029876E+00 Hb(Abramov) -0.7384308E-01 Ex_ueg -0.6041575E-01 Ec_ueg -0.8633174E-02 Delta_ex -0.6714264E-01 Delta_ec 0.1588046E-01 Delta_et -0.2124326E+00 Pxc 0.6998093E+01 Qxc -0.4228002E+01 3,-1 53 3 +1 0.213121 -0.076403 0.006283 Rho 0.8428258E-02 |GRAD(Rho)| 0.4708245E-17 GRAD(Rho)x -0.2063251E-17 GRAD(Rho)y -0.1005858E-17 GRAD(Rho)z -0.4110816E-17 Laplacian 0.3368129E-01 (-1/4)Del**2(Rho)) -0.8420322E-02 Diamond 0.1315274E-02 Metallicity 0.7141468E+00 Ellipticity -0.4295600E+01 Gb(Abramov) 0.6615772E-02 Vb(Abramov) -0.4811223E-02 Hb(Abramov) 0.1804550E-02 Ex_ueg -0.1266783E-02 Ec_ueg -0.2973025E-03 Delta_ex -0.1733763E-02 Delta_ec 0.8362119E-03 Delta_et -0.5389768E-02 Pxc 0.4260922E+01 Qxc -0.2073354E+01 3,+1 54 3 +3 -1.233700 0.267722 0.308356 Rho 0.9058440E-02 |GRAD(Rho)| 0.8474921E-17 GRAD(Rho)x 0.2088743E-17 GRAD(Rho)y -0.7327423E-17 GRAD(Rho)z -0.3710838E-17 Laplacian 0.3862823E-01 (-1/4)Del**2(Rho)) -0.9657058E-02 Diamond 0.6547921E-03 Metallicity 0.7022051E+00 Ellipticity -0.8087471E+00 Gb(Abramov) 0.7568245E-02 Vb(Abramov) -0.5479431E-02 Hb(Abramov) 0.2088814E-02 Ex_ueg -0.1394621E-02 Ec_ueg -0.3255383E-03 Delta_ex -0.1596884E-02 Delta_ec 0.2021668E-03 Delta_et -0.1673116E-02 Pxc 0.4284046E+01 Qxc -0.7898843E+01 3,+3 55 3 +1 -1.737796 -0.176109 0.237218 Rho 0.1062629E-01 |GRAD(Rho)| 0.3553740E-16 GRAD(Rho)x -0.1612690E-17 GRAD(Rho)y 0.2029682E-16 GRAD(Rho)z -0.2912636E-16 Laplacian 0.4526428E-01 (-1/4)Del**2(Rho)) -0.1131607E-01 Diamond 0.1527795E-02 Metallicity 0.7819164E+00 Ellipticity -0.1344827E+01 Gb(Abramov) 0.9018751E-02 Vb(Abramov) -0.6721431E-02 Hb(Abramov) 0.2297320E-02 Ex_ueg -0.1725417E-02 Ec_ueg -0.3965310E-03 Delta_ex -0.2152452E-02 Delta_ec 0.5828874E-03 Delta_et -0.4245701E-02 Pxc 0.4351278E+01 Qxc -0.3692740E+01 3,+1 56 3 -1 -2.200448 -0.725497 2.878229 Rho 0.2331709E+00 |GRAD(Rho)| 0.4705852E-15 GRAD(Rho)x 0.1496741E-15 GRAD(Rho)y -0.2780979E-15 GRAD(Rho)z 0.3488692E-15 Laplacian 0.8644509E+00 (-1/4)Del**2(Rho)) -0.2161127E+00 Diamond 0.2949755E+01 Metallicity 0.7041471E+01 Ellipticity 0.1427694E-01 Gb(Abramov) 0.3977004E+00 Vb(Abramov) -0.5792881E+00 Hb(Abramov) -0.1815877E+00 Ex_ueg -0.1059947E+00 Ec_ueg -0.1396831E-01 Delta_ex -0.1036425E+00 Delta_ec 0.1922817E-01 Delta_et -0.2659193E+00 Pxc 0.7588225E+01 Qxc -0.5390138E+01 3,-1 57 3 -1 -1.128279 0.828419 1.801073 Rho 0.4593100E-01 |GRAD(Rho)| 0.5182891E-13 GRAD(Rho)x 0.2454114E-13 GRAD(Rho)y -0.7846593E-14 GRAD(Rho)z -0.4497110E-13 Laplacian 0.1736190E+00 (-1/4)Del**2(Rho)) -0.4340475E-01 Diamond 0.7766304E-01 Metallicity 0.2338078E+01 Ellipticity 0.2170176E-01 Gb(Abramov) 0.4585045E-01 Vb(Abramov) -0.4829615E-01 Hb(Abramov) -0.2445701E-02 Ex_ueg -0.1214860E-01 Ec_ueg -0.2191220E-02 Delta_ex -0.1395320E-01 Delta_ec 0.5111156E-02 Delta_et -0.5269301E-01 Pxc 0.5544216E+01 Qxc -0.2729950E+01 3,-1 58 3 +1 0.030055 -0.840356 2.065530 Rho 0.3033556E-01 |GRAD(Rho)| 0.5121000E-16 GRAD(Rho)x 0.2990278E-17 GRAD(Rho)y -0.7384930E-17 GRAD(Rho)z -0.5058641E-16 Laplacian 0.1231531E+00 (-1/4)Del**2(Rho)) -0.3078827E-01 Diamond 0.1874064E-01 Metallicity 0.1651028E+01 Ellipticity -0.2660412E+01 Gb(Abramov) 0.2899756E-01 Vb(Abramov) -0.2720686E-01 Hb(Abramov) 0.1790705E-02 Ex_ueg -0.6987488E-02 Ec_ueg -0.1360929E-02 Delta_ex -0.7876397E-02 Delta_ec 0.1747433E-02 Delta_et -0.1618688E-01 Pxc 0.5134353E+01 Qxc -0.4507410E+01 3,+1 59 3 +1 -0.999074 0.316956 0.229976 Rho 0.9162127E-02 |GRAD(Rho)| 0.6690591E-17 GRAD(Rho)x -0.6810013E-18 GRAD(Rho)y 0.4232691E-17 GRAD(Rho)z 0.5136591E-17 Laplacian 0.3912347E-01 (-1/4)Del**2(Rho)) -0.9780867E-02 Diamond 0.9273423E-03 Metallicity 0.7065935E+00 Ellipticity -0.1156128E+01 Gb(Abramov) 0.7672427E-02 Vb(Abramov) -0.5563988E-02 Hb(Abramov) 0.2108439E-02 Ex_ueg -0.1415946E-02 Ec_ueg -0.3302008E-03 Delta_ex -0.1727633E-02 Delta_ec 0.3922690E-03 Delta_et -0.2851018E-02 Pxc 0.4288137E+01 Qxc -0.4404204E+01 3,+1 60 3 -1 -1.116730 -0.556981 1.717517 Rho 0.7340970E-01 |GRAD(Rho)| 0.1319841E-15 GRAD(Rho)x -0.4499778E-16 GRAD(Rho)y 0.4788785E-16 GRAD(Rho)z -0.1144630E-15 Laplacian 0.2971350E+00 (-1/4)Del**2(Rho)) -0.7428375E-01 Diamond 0.2521357E+00 Metallicity 0.2984799E+01 Ellipticity 0.4285057E-01 Gb(Abramov) 0.8647618E-01 Vb(Abramov) -0.9866861E-01 Hb(Abramov) -0.1219243E-01 Ex_ueg -0.2270159E-01 Ec_ueg -0.3744823E-02 Delta_ex -0.2693176E-01 Delta_ec 0.8746223E-02 Delta_et -0.1015614E+00 Pxc 0.6062126E+01 Qxc -0.3079244E+01 3,-1 61 3 +1 0.162486 -0.672469 -1.720079 Rho 0.1290489E-01 |GRAD(Rho)| 0.5620061E-16 GRAD(Rho)x 0.4546593E-16 GRAD(Rho)y 0.3293880E-16 GRAD(Rho)z 0.2528431E-17 Laplacian 0.5884554E-01 (-1/4)Del**2(Rho)) -0.1471138E-01 Diamond 0.2287874E-02 Metallicity 0.8314258E+00 Ellipticity -0.1259441E+01 Gb(Abramov) 0.1184616E-01 Vb(Abramov) -0.8980936E-02 Hb(Abramov) 0.2865224E-02 Ex_ueg -0.2235583E-02 Ec_ueg -0.5015014E-03 Delta_ex -0.2865426E-02 Delta_ec 0.6151696E-03 Delta_et -0.4804818E-02 Pxc 0.4457780E+01 Qxc -0.4657944E+01 3,+1 62 3 +3 -0.280691 0.315160 0.028466 Rho 0.7402858E-02 |GRAD(Rho)| 0.8282356E-17 GRAD(Rho)x 0.4754846E-17 GRAD(Rho)y -0.2579328E-17 GRAD(Rho)z 0.6271836E-17 Laplacian 0.3308472E-01 (-1/4)Del**2(Rho)) -0.8271180E-02 Diamond 0.4629855E-03 Metallicity 0.5856678E+00 Ellipticity -0.6223234E+00 Gb(Abramov) 0.6321481E-02 Vb(Abramov) -0.4371782E-02 Hb(Abramov) 0.1949699E-02 Ex_ueg -0.1065576E-02 Ec_ueg -0.2517393E-03 Delta_ex -0.1313043E-02 Delta_ec 0.2111372E-03 Delta_et -0.1603604E-02 Pxc 0.4232853E+01 Qxc -0.6218910E+01 3,+3 63 3 -1 -0.762479 -0.228454 2.941416 Rho 0.1413633E+00 |GRAD(Rho)| 0.8883494E-15 GRAD(Rho)x 0.1966743E-15 GRAD(Rho)y 0.1200754E-15 GRAD(Rho)z 0.8579427E-15 Laplacian 0.5542755E+00 (-1/4)Del**2(Rho)) -0.1385689E+00 Diamond 0.1056713E+01 Metallicity 0.4769235E+01 Ellipticity 0.6325319E-01 Gb(Abramov) 0.2025238E+00 Vb(Abramov) -0.2664788E+00 Hb(Abramov) -0.6395497E-01 Ex_ueg -0.5438771E-01 Ec_ueg -0.7892956E-02 Delta_ex -0.5878130E-01 Delta_ec 0.1447613E-01 Delta_et -0.1915013E+00 Pxc 0.6890664E+01 Qxc -0.4060566E+01 3,-1 64 3 +1 -1.455508 1.113924 -1.147844 Rho 0.2914338E-01 |GRAD(Rho)| 0.1664949E-09 GRAD(Rho)x -0.1133972E-09 GRAD(Rho)y 0.6816488E-10 GRAD(Rho)z 0.1010702E-09 Laplacian 0.1116721E+00 (-1/4)Del**2(Rho)) -0.2791801E-01 Diamond 0.1412100E-01 Metallicity 0.1703080E+01 Ellipticity -0.2116154E+01 Gb(Abramov) 0.2653645E-01 Vb(Abramov) -0.2515488E-01 Hb(Abramov) 0.1381568E-02 Ex_ueg -0.6623765E-02 Ec_ueg -0.1299507E-02 Delta_ex -0.6890253E-02 Delta_ec 0.1275488E-02 Delta_et -0.1175426E-01 Pxc 0.5097138E+01 Qxc -0.5402054E+01 3,+1 65 3 +1 -0.277065 1.787959 -0.454503 Rho 0.1286549E-01 |GRAD(Rho)| 0.4351211E-15 GRAD(Rho)x -0.3215314E-15 GRAD(Rho)y 0.4715481E-16 GRAD(Rho)z 0.2893517E-15 Laplacian 0.5625972E-01 (-1/4)Del**2(Rho)) -0.1406493E-01 Diamond 0.2391916E-02 Metallicity 0.8652197E+00 Ellipticity -0.1366631E+01 Gb(Abramov) 0.1140483E-01 Vb(Abramov) -0.8744728E-02 Hb(Abramov) 0.2660101E-02 Ex_ueg -0.2226488E-02 Ec_ueg -0.4996692E-03 Delta_ex -0.2793525E-02 Delta_ec 0.6886529E-03 Delta_et -0.5282885E-02 Pxc 0.4455924E+01 Qxc -0.4056507E+01 3,+1 66 3 -1 2.230056 -1.076939 2.893825 Rho 0.2330420E+00 |GRAD(Rho)| 0.4621905E-15 GRAD(Rho)x -0.3732908E-15 GRAD(Rho)y -0.5549760E-16 GRAD(Rho)z -0.2668222E-15 Laplacian 0.8568081E+00 (-1/4)Del**2(Rho)) -0.2142020E+00 Diamond 0.2924001E+01 Metallicity 0.7097735E+01 Ellipticity 0.1742998E-01 Gb(Abramov) 0.3961929E+00 Vb(Abramov) -0.5781838E+00 Hb(Abramov) -0.1819909E+00 Ex_ueg -0.1059166E+00 Ec_ueg -0.1395945E-01 Delta_ex -0.1027239E+00 Delta_ec 0.1908370E-01 Delta_et -0.2640109E+00 Pxc 0.7587445E+01 Qxc -0.5382811E+01 3,-1 67 3 -1 1.578718 -0.068051 1.992027 Rho 0.7888992E-01 |GRAD(Rho)| 0.1506038E-13 GRAD(Rho)x 0.1714076E-14 GRAD(Rho)y -0.1405476E-13 GRAD(Rho)z 0.5132307E-14 Laplacian 0.3209438E+00 (-1/4)Del**2(Rho)) -0.8023595E-01 Diamond 0.2968364E+00 Metallicity 0.3115684E+01 Ellipticity 0.4956255E-02 Gb(Abramov) 0.9515560E-01 Vb(Abramov) -0.1100753E+00 Hb(Abramov) -0.1491966E-01 Ex_ueg -0.2498890E-01 Ec_ueg -0.4065157E-02 Delta_ex -0.2955643E-01 Delta_ec 0.9294283E-02 Delta_et -0.1096934E+00 Pxc 0.6147093E+01 Qxc -0.3180065E+01 3,-1 68 3 -1 1.716798 -0.626606 -2.079367 Rho 0.1228478E+00 |GRAD(Rho)| 0.1566058E-14 GRAD(Rho)x 0.9663426E-15 GRAD(Rho)y -0.3741582E-15 GRAD(Rho)z 0.1174191E-14 Laplacian 0.4658755E+00 (-1/4)Del**2(Rho)) -0.1164689E+00 Diamond 0.7615719E+00 Metallicity 0.4490440E+01 Ellipticity 0.1711116E-01 Gb(Abramov) 0.1648120E+00 Vb(Abramov) -0.2131552E+00 Hb(Abramov) -0.4834313E-01 Ex_ueg -0.4510329E-01 Ec_ueg -0.6728781E-02 Delta_ex -0.4791058E-01 Delta_ec 0.1284243E-01 Delta_et -0.1664825E+00 Pxc 0.6703041E+01 Qxc -0.3730647E+01 3,-1 69 3 -1 1.692209 0.021155 -0.950438 Rho 0.4253323E-01 |GRAD(Rho)| 0.6302792E-16 GRAD(Rho)x 0.2642277E-16 GRAD(Rho)y -0.4932485E-16 GRAD(Rho)z -0.2900717E-16 Laplacian 0.1647697E+00 (-1/4)Del**2(Rho)) -0.4119241E-01 Diamond 0.6646614E-01 Metallicity 0.2167454E+01 Ellipticity 0.7864807E-02 Gb(Abramov) 0.4234205E-01 Vb(Abramov) -0.4349169E-01 Hb(Abramov) -0.1149636E-02 Ex_ueg -0.1096536E-01 Ec_ueg -0.2006498E-02 Delta_ex -0.1299386E-01 Delta_ec 0.4860493E-02 Delta_et -0.4909936E-01 Pxc 0.5464924E+01 Qxc -0.2673362E+01 3,-1 70 3 -1 0.557843 1.080833 -1.531633 Rho 0.8262063E-01 |GRAD(Rho)| 0.1702666E-15 GRAD(Rho)x 0.1113052E-15 GRAD(Rho)y 0.5139690E-17 GRAD(Rho)z 0.1287456E-15 Laplacian 0.3415033E+00 (-1/4)Del**2(Rho)) -0.8537582E-01 Diamond 0.3344965E+00 Metallicity 0.3162514E+01 Ellipticity 0.5044242E-01 Gb(Abramov) 0.1019176E+00 Vb(Abramov) -0.1184594E+00 Hb(Abramov) -0.1654177E-01 Ex_ueg -0.2657682E-01 Ec_ueg -0.4284914E-02 Delta_ex -0.3179144E-01 Delta_ec 0.9813235E-02 Delta_et -0.1170231E+00 Pxc 0.6202418E+01 Qxc -0.3239650E+01 3,-1 71 3 +1 -1.677508 0.925099 1.274401 Rho 0.3019248E-01 |GRAD(Rho)| 0.1050350E-15 GRAD(Rho)x 0.8409061E-16 GRAD(Rho)y 0.6198808E-16 GRAD(Rho)z -0.1088992E-16 Laplacian 0.1206377E+00 (-1/4)Del**2(Rho)) -0.3015943E-01 Diamond 0.1892715E-01 Metallicity 0.1672225E+01 Ellipticity -0.3128413E+01 Gb(Abramov) 0.2851185E-01 Vb(Abramov) -0.2686426E-01 Hb(Abramov) 0.1647583E-02 Ex_ueg -0.6943581E-02 Ec_ueg -0.1353540E-02 Delta_ex -0.7763615E-02 Delta_ec 0.1815623E-02 Delta_et -0.1679083E-01 Pxc 0.5129942E+01 Qxc -0.4276006E+01 3,+1 72 3 -1 1.290657 -2.091509 2.385887 Rho 0.2269840E+00 |GRAD(Rho)| 0.1876144E-15 GRAD(Rho)x 0.1721713E-15 GRAD(Rho)y 0.7199102E-16 GRAD(Rho)z -0.1932590E-16 Laplacian 0.8748047E+00 (-1/4)Del**2(Rho)) -0.2187012E+00 Diamond 0.2861487E+01 Metallicity 0.6653153E+01 Ellipticity 0.1830320E-01 Gb(Abramov) 0.3883095E+00 Vb(Abramov) -0.5579179E+00 Hb(Abramov) -0.1696084E+00 Ex_ueg -0.1022615E+00 Ec_ueg -0.1354400E-01 Delta_ex -0.1039894E+00 Delta_ec 0.1931898E-01 Delta_et -0.2656517E+00 Pxc 0.7550318E+01 Qxc -0.5382757E+01 3,-1 73 3 -1 -2.310564 0.248823 1.753453 Rho 0.1365542E+00 |GRAD(Rho)| 0.2478925E-15 GRAD(Rho)x -0.4022390E-16 GRAD(Rho)y 0.4351039E-16 GRAD(Rho)z 0.2407064E-15 Laplacian 0.5325596E+00 (-1/4)Del**2(Rho)) -0.1331399E+00 Diamond 0.9812824E+00 Metallicity 0.4685474E+01 Ellipticity 0.3823337E-01 Gb(Abramov) 0.1927305E+00 Vb(Abramov) -0.2523211E+00 Hb(Abramov) -0.5959062E-01 Ex_ueg -0.5193481E-01 Ec_ueg -0.7588428E-02 Delta_ex -0.5608879E-01 Delta_ec 0.1417330E-01 Delta_et -0.1867834E+00 Pxc 0.6843949E+01 Qxc -0.3957357E+01 3,-1 74 3 -1 -1.902366 0.712834 3.142761 Rho 0.2291984E+00 |GRAD(Rho)| 0.2608710E-14 GRAD(Rho)x 0.7379080E-15 GRAD(Rho)y -0.1697481E-14 GRAD(Rho)z -0.1838319E-14 Laplacian 0.8699347E+00 (-1/4)Del**2(Rho)) -0.2174837E+00 Diamond 0.2892768E+01 Metallicity 0.6799532E+01 Ellipticity 0.2151678E-01 Gb(Abramov) 0.3914537E+00 Vb(Abramov) -0.5654237E+00 Hb(Abramov) -0.1739700E+00 Ex_ueg -0.1035938E+00 Ec_ueg -0.1369562E-01 Delta_ex -0.1037502E+00 Delta_ec 0.1929625E-01 Delta_et -0.2660325E+00 Pxc 0.7564007E+01 Qxc -0.5376700E+01 3,-1 75 3 -1 -1.394528 -1.886613 -0.529695 Rho 0.2240501E+00 |GRAD(Rho)| 0.5066568E-14 GRAD(Rho)x 0.4188005E-14 GRAD(Rho)y 0.2785312E-14 GRAD(Rho)z 0.6105448E-15 Laplacian 0.9625571E+00 (-1/4)Del**2(Rho)) -0.2406393E+00 Diamond 0.3287119E+01 Metallicity 0.5916915E+01 Ellipticity 0.5471785E-02 Gb(Abramov) 0.3977332E+00 Vb(Abramov) -0.5548271E+00 Hb(Abramov) -0.1570939E+00 Ex_ueg -0.1005029E+00 Ec_ueg -0.1334352E-01 Delta_ex -0.1151281E+00 Delta_ec 0.2329039E-01 Delta_et -0.3281091E+00 Pxc 0.7531966E+01 Qxc -0.4943159E+01 3,-1 76 3 -1 -1.040468 -0.949435 -0.825578 Rho 0.1708861E+00 |GRAD(Rho)| 0.1627029E-15 GRAD(Rho)x 0.1133551E-15 GRAD(Rho)y 0.3684649E-16 GRAD(Rho)z 0.1107484E-15 Laplacian 0.4405386E+00 (-1/4)Del**2(Rho)) -0.1101346E+00 Diamond 0.1157776E+01 Metallicity 0.8231399E+01 Ellipticity 0.2558818E-01 Gb(Abramov) 0.2245168E+00 Vb(Abramov) -0.3388990E+00 Hb(Abramov) -0.1143822E+00 Ex_ueg -0.7003696E-01 Ec_ueg -0.9793670E-02 Delta_ex -0.4981577E-01 Delta_ec 0.1251405E-01 Delta_et -0.1740987E+00 Pxc 0.7151248E+01 Qxc -0.3980788E+01 3,-1 77 3 -1 -0.772115 -1.321398 0.104751 Rho 0.1862609E+00 |GRAD(Rho)| 0.8911538E-14 GRAD(Rho)x -0.1920367E-14 GRAD(Rho)y -0.2584391E-14 GRAD(Rho)z -0.8309551E-14 Laplacian 0.5811000E+00 (-1/4)Del**2(Rho)) -0.1452750E+00 Diamond 0.1681791E+01 Metallicity 0.7203854E+01 Ellipticity 0.4336684E-01 Gb(Abramov) 0.2712733E+00 Vb(Abramov) -0.3972717E+00 Hb(Abramov) -0.1259983E+00 Ex_ueg -0.7856224E-01 Ec_ueg -0.1080389E-01 Delta_ex -0.6701870E-01 Delta_ec 0.1600429E-01 Delta_et -0.2250596E+00 Pxc 0.7271662E+01 Qxc -0.4187546E+01 3,-1 78 3 -1 0.628089 0.363345 -2.638608 Rho 0.1611172E+00 |GRAD(Rho)| 0.1476330E-15 GRAD(Rho)x -0.4586175E-16 GRAD(Rho)y 0.1211325E-15 GRAD(Rho)z 0.7084584E-16 Laplacian 0.6499699E+00 (-1/4)Del**2(Rho)) -0.1624925E+00 Diamond 0.1432699E+01 Metallicity 0.5057739E+01 Ellipticity 0.9288814E-01 Gb(Abramov) 0.2453024E+00 Vb(Abramov) -0.3281123E+00 Hb(Abramov) -0.8280993E-01 Ex_ueg -0.6475017E-01 Ec_ueg -0.9158932E-02 Delta_ex -0.7102089E-01 Delta_ec 0.1615634E-01 Delta_et -0.2170190E+00 Pxc 0.7069621E+01 Qxc -0.4395854E+01 3,-1 79 3 -1 0.573204 1.873664 -2.832603 Rho 0.1472082E+00 |GRAD(Rho)| 0.7787091E-13 GRAD(Rho)x -0.4271933E-13 GRAD(Rho)y -0.5862650E-13 GRAD(Rho)z 0.2831732E-13 Laplacian 0.5556472E+00 (-1/4)Del**2(Rho)) -0.1389118E+00 Diamond 0.1134588E+01 Metallicity 0.5089800E+01 Ellipticity 0.1239584E+00 Gb(Abramov) 0.2104467E+00 Vb(Abramov) -0.2819817E+00 Hb(Abramov) -0.7153494E-01 Ex_ueg -0.5740650E-01 Ec_ueg -0.8265039E-02 Delta_ex -0.5974083E-01 Delta_ec 0.1477827E-01 Delta_et -0.1975875E+00 Pxc 0.6945702E+01 Qxc -0.4042478E+01 3,-1 80 3 -1 1.070211 2.360250 0.698344 Rho 0.2222628E+00 |GRAD(Rho)| 0.2839660E-13 GRAD(Rho)x -0.1423618E-14 GRAD(Rho)y 0.2826923E-13 GRAD(Rho)z 0.2278319E-14 Laplacian 0.9424451E+00 (-1/4)Del**2(Rho)) -0.2356113E+00 Diamond 0.3194053E+01 Metallicity 0.5963048E+01 Ellipticity 0.6188248E-02 Gb(Abramov) 0.3912344E+00 Vb(Abramov) -0.5468576E+00 Hb(Abramov) -0.1556231E+00 Ex_ueg -0.9943533E-01 Ec_ueg -0.1322161E-01 Delta_ex -0.1125299E+00 Delta_ec 0.2292241E-01 Delta_et -0.3229720E+00 Pxc 0.7520665E+01 Qxc -0.4909166E+01 3,-1 81 3 -1 1.985034 -1.255770 1.369510 Rho 0.1332167E+00 |GRAD(Rho)| 0.4715767E-15 GRAD(Rho)x -0.2475911E-15 GRAD(Rho)y 0.9365304E-16 GRAD(Rho)z 0.3902721E-15 Laplacian 0.5475211E+00 (-1/4)Del**2(Rho)) -0.1368803E+00 Diamond 0.9742251E+00 Metallicity 0.4373310E+01 Ellipticity 0.2101803E-01 Gb(Abramov) 0.1910235E+00 Vb(Abramov) -0.2451667E+00 Hb(Abramov) -0.5414322E-01 Ex_ueg -0.5024931E-01 Ec_ueg -0.7377962E-02 Delta_ex -0.5726244E-01 Delta_ec 0.1455200E-01 Delta_et -0.1908077E+00 Pxc 0.6810730E+01 Qxc -0.3935022E+01 3,-1 82 3 -1 3.042495 -0.419610 -1.414028 Rho 0.2278577E+00 |GRAD(Rho)| 0.4971656E-08 GRAD(Rho)x 0.3809188E-08 GRAD(Rho)y 0.3139102E-08 GRAD(Rho)z -0.5945442E-09 Laplacian 0.8786532E+00 (-1/4)Del**2(Rho)) -0.2196633E+00 Diamond 0.2885425E+01 Metallicity 0.6666560E+01 Ellipticity 0.1938102E-01 Gb(Abramov) 0.3905086E+00 Vb(Abramov) -0.5613540E+00 Hb(Abramov) -0.1708453E+00 Ex_ueg -0.1027866E+00 Ec_ueg -0.1360379E-01 Delta_ex -0.1045401E+00 Delta_ec 0.1936221E-01 Delta_et -0.2662041E+00 Pxc 0.7555735E+01 Qxc -0.5399182E+01 3,-1 83 3 -1 -0.620830 1.776834 -1.970829 Rho 0.1436286E+00 |GRAD(Rho)| 0.1549195E-15 GRAD(Rho)x -0.4285309E-16 GRAD(Rho)y 0.1461369E-15 GRAD(Rho)z 0.2841965E-16 Laplacian 0.5649830E+00 (-1/4)Del**2(Rho)) -0.1412458E+00 Diamond 0.1096407E+01 Metallicity 0.4804477E+01 Ellipticity 0.5068227E-01 Gb(Abramov) 0.2072658E+00 Vb(Abramov) -0.2732859E+00 Hb(Abramov) -0.6602009E-01 Ex_ueg -0.5555286E-01 Ec_ueg -0.8036910E-02 Delta_ex -0.6013343E-01 Delta_ec 0.1467081E-01 Delta_et -0.1944835E+00 Pxc 0.6912216E+01 Qxc -0.4098847E+01 3,-1 84 3 -1 0.265859 1.707736 0.870258 Rho 0.1830726E+00 |GRAD(Rho)| 0.2790117E-11 GRAD(Rho)x 0.2717263E-11 GRAD(Rho)y 0.3896568E-12 GRAD(Rho)z -0.4993969E-12 Laplacian 0.5338874E+00 (-1/4)Del**2(Rho)) -0.1334719E+00 Diamond 0.1517874E+01 Metallicity 0.7618491E+01 Ellipticity 0.2999951E-01 Gb(Abramov) 0.2584569E+00 Vb(Abramov) -0.3834420E+00 Hb(Abramov) -0.1249851E+00 Ex_ueg -0.7677434E-01 Ec_ueg -0.1059329E-01 Delta_ex -0.6134671E-01 Delta_ec 0.1482770E-01 Delta_et -0.2081752E+00 Pxc 0.7247454E+01 Qxc -0.4137304E+01 3,-1 85 3 -1 0.934046 2.833240 -3.757306 Rho 0.3370536E+00 |GRAD(Rho)| 0.7384337E-15 GRAD(Rho)x -0.3735591E-15 GRAD(Rho)y 0.1889942E-16 GRAD(Rho)z -0.6366952E-15 Laplacian -0.1741766E+01 (-1/4)Del**2(Rho)) 0.4354415E+00 Diamond 0.6355943E+01 Metallicity -0.6458352E+01 Ellipticity 0.2252452E-02 Gb(Abramov) 0.1784114E+00 Vb(Abramov) -0.7922643E+00 Hb(Abramov) -0.6138529E+00 Ex_ueg -0.1732409E+00 Ec_ueg -0.2140727E-01 Delta_ex 0.1774308E+00 Delta_ec 0.6003496E-01 Delta_et -0.1458527E+01 Pxc 0.8092619E+01 Qxc 0.2955457E+01 3,-1 86 3 -1 -0.542779 1.019114 -3.285725 Rho 0.2386922E+00 |GRAD(Rho)| 0.5758930E-12 GRAD(Rho)x 0.3180879E-12 GRAD(Rho)y 0.6438738E-13 GRAD(Rho)z 0.4757385E-12 Laplacian 0.9423442E+00 (-1/4)Del**2(Rho)) -0.2355860E+00 Diamond 0.3259708E+01 Metallicity 0.6716359E+01 Ellipticity 0.8118323E-02 Gb(Abramov) 0.4207708E+00 Vb(Abramov) -0.6059555E+00 Hb(Abramov) -0.1851847E+00 Ex_ueg -0.1093543E+00 Ec_ueg -0.1434875E-01 Delta_ex -0.1134172E+00 Delta_ec 0.2036029E-01 Delta_et -0.2798205E+00 Pxc 0.7621172E+01 Qxc -0.5570512E+01 3,-1 87 3 -1 -2.741162 2.588139 0.131964 Rho 0.2343356E+00 |GRAD(Rho)| 0.6852133E-14 GRAD(Rho)x -0.4763713E-14 GRAD(Rho)y 0.2563054E-15 GRAD(Rho)z 0.4918646E-14 Laplacian 0.8591710E+00 (-1/4)Del**2(Rho)) -0.2147927E+00 Diamond 0.2955541E+01 Metallicity 0.7143825E+01 Ellipticity 0.1389845E-01 Gb(Abramov) 0.3989355E+00 Vb(Abramov) -0.5830782E+00 Hb(Abramov) -0.1841427E+00 Ex_ueg -0.1067013E+00 Ec_ueg -0.1404843E-01 Delta_ex -0.1031771E+00 Delta_ec 0.1914338E-01 Delta_et -0.2650597E+00 Pxc 0.7595243E+01 Qxc -0.5389704E+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 78 83 79 86 70 35 68 52 82 51 69 38 81 42 72 66 67 41 63 73 74 56 57 60 44 33 87 32 43 34 85 84 50 49 80 76 75 77 37 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 21 22 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 31 25 25 25 25 28 28 29 30 1.894176 1.942136 1.937004 1.743996 2.163178 2.113742 2.005393 1.905699 1.762723 1.754167 2.437196 2.187415 1.958622 1.945991 1.764270 1.754699 2.178595 2.433064 1.945537 1.960034 1.760653 1.754308 2.411196 2.207309 1.922800 1.941278 1.752554 1.759488 2.262072 2.494406 0.977650 1.603162 1.559853 1.610846 1.514499 1.632586 1.510645 1.591926 1.556206 1.894840 1.942733 1.937908 1.744015 2.164455 2.115561 2.005876 1.906192 1.762754 1.754187 2.438509 2.189454 1.959132 1.946557 1.764303 1.754723 2.180624 2.434400 1.946281 1.960712 1.760676 1.754329 2.412888 2.208852 1.923368 1.941707 1.752580 1.759498 2.263544 2.495334 0.977834 1.603354 1.560182 1.611013 1.514523 1.632940 1.510677 1.592139 1.556553 23 23 23 21 25 27 25 23 21 21 27 25 23 25 22 21 25 27 25 23 21 22 27 25 23 23 21 20 27 29 17 21 19 21 21 21 19 21 21 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 W O W O W O W O W O O O O O O O O O O O O O O O P O O P O O H 2.5245 -0.9667 2.3446 -0.9991 2.3472 -1.0045 2.3767 -1.0125 2.3729 -1.0012 -0.8386 -0.8348 -0.8306 -0.8309 -0.7650 -0.7839 -0.8334 -0.8380 -0.8413 -0.8349 -1.0107 -0.9504 -1.0206 -0.9522 1.8955 -1.0053 -0.9404 1.9007 -1.0172 -0.9392 0.2892 2.1116 1.9426 2.1349 1.9283 2.1369 1.9358 2.1322 1.9377 2.1269 1.9399 1.9519 1.9559 1.9534 1.9563 1.8823 1.9624 1.9566 1.9542 1.9537 1.9555 1.8922 1.8942 1.8911 1.9046 2.5963 1.8975 1.9062 2.5922 1.8862 1.8965 0.6033 6.0934 4.9899 6.1122 5.0406 6.1123 5.0359 6.1012 5.0409 6.1019 5.0271 4.8554 4.8461 4.8456 4.8418 4.8499 4.7864 4.8437 4.8517 4.8558 4.8466 5.0834 5.0193 5.0934 5.0122 7.6790 5.0713 4.9980 7.6775 5.0945 5.0047 0.1075 3.2405 0.0341 3.3798 0.0302 3.3750 0.0328 3.3616 0.0339 3.3700 0.0343 0.0313 0.0328 0.0316 0.0329 0.0328 0.0351 0.0330 0.0320 0.0318 0.0328 0.0351 0.0368 0.0360 0.0355 0.8291 0.0365 0.0362 0.8296 0.0365 0.0380 0.0000 14.0300 0.0000 14.0284 0.0000 14.0285 0.0000 14.0283 0.0000 14.0282 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 W O W O W O W O W O O O O O O O O O O O O O O O P O O P O O H 2.532222 -0.940144 2.480147 -0.983456 2.486717 -0.977652 2.472288 -0.981239 2.457618 -0.972676 -0.898672 -0.881399 -0.887938 -0.877507 -0.575601 -0.817927 -0.881952 -0.891413 -0.897494 -0.882851 -1.031644 -1.014684 -1.023767 -1.025776 1.986356 -1.014348 -1.012564 1.986270 -1.028671 -1.003547 0.101304 1.958111 -0.754241 1.958781 -0.744766 1.963490 -0.787238 1.949448 -0.776839 1.935493 -0.750530 -0.812046 -0.785955 -0.797897 -0.778564 -0.768299 -0.711432 -0.781899 -0.801721 -0.806157 -0.784087 -0.802994 -0.880136 -0.739671 -0.974460 1.618901 -0.770986 -0.957814 1.619751 -0.752265 -0.870410 0.386431 2.079696 -0.806735 2.050110 -0.844787 2.061666 -0.842784 2.037530 -0.831462 2.022063 -0.837331 -0.811453 -0.763266 -0.800716 -0.757656 -0.760002 -0.711295 -0.771113 -0.793644 -0.799656 -0.771837 -0.877662 -0.903386 -0.817797 -0.937748 1.652795 -0.849651 -0.921095 1.654658 -0.847943 -0.892822 0.393320 2.45274998 0.02354978 -11.84625356 12.09753117 -23.42030098 24.98633506 7.74247569 15.55379987 -5.15982386 7.86650111 -224.9089 229.2277 13.8601 -249.9768 -35.9288 -267.7267 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 0 Nov05-2023 16:28:20 Nodes: 1 Procs: 1 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Nov05-2023 16:28:21 Nodes: 1 Procs: 1 Nov05-2023 16:28:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Nov05-2023 16:28:22 Nodes: 1 Procs: 1 Nov05-2023 16:28:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Nov05-2023 16:28:25 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -9.83711140 -9.83789147 -9.83841490 -9.83857472 -9.83866996 -9.83871373 -9.83876237 -9.83877219 -9.83877462 GEOMETRY CONVERGED