ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.02 0.65 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 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:17 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 15:08:17 Nodes: 1 Procs: 1 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:18 Hydrogen (TZP) 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 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 15:08:17 Nodes: 1 Procs: 1 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Mar19-2024 15:08:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:19 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 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 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 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 15:08:17 Nodes: 1 Procs: 1 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Mar19-2024 15:08:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar19-2024 15:08:19 Nodes: 1 Procs: 1 Mar19-2024 15:08:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar19-2024 15:08:22 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2093.615160999998 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791.931529 235.036952 320.232166 101.361453 59.590892 978.809888 483.827541 800.952174 -51.837781 0.000000 0.655508 5.079705 2.707671 2.003431 1.613443 0.069515 0.708472 3.456844 2.464941 8.167717 3.091653 0.718921 3.523847 1.438286 1.300997 4.227306 0.935443 15.978882 16.453638 19.039617 11.654721 4.859898 4.401248 3.546846 17.845910 3.727950 3.977752 8.051700 2.469049 6.698564 10.623124 2.622925 5.300500 14.534016 11.156525 5.786524 21.423466 17.425069 8.746670 16.521203 1.744556 21.468869 34.598551 14.397238 24.701101 43.239359 12.494066 5.751798 30.378830 64.771750 49.844988 179.459928 141.554470 217.089124 31.328889 51.899383 359.631152 250.747499 129.209421 302.677911 212.374093 76.851750 141.201494 120.975347 43.346201 79.512399 63.447703 24.697678 28.745778 12.772189 119.111021 131.802827 27.755164 56.561050 39.039626 54.015937 55.209057 36.615928 99.938228 152.303033 224.556488 130.125720 213.180998 57.290570 113.157308 159.447610 351.220670 1230.459941 149.970459 167.707563 120.558067 52.551825 883.069227 590.568092 61.164760 102.901929 935.339664 3783.208471 3201.867054 2428.489629 55.667838 411.563416 1724.345239 2337.914171 591.666574 737.086644 394.521106 218.524020 250.998374 254.793575 374.734724 157.351019 214.831996 193.358450 57.613968 78.586442 25.191529 14.872194 304.704116 440.677656 729.739721 -77.504 -18.476 226.022 85.495 0.179 0.024 0.061 0.183 0.125 -0.036 50.101 34.559 0.01819167 0.00947209 9.409690 34.242965 1.000000 298.150000 53408.3687 56873.8916 77057.5870 1 NOSYM 298.15 48.791 40.678 197.522 286.990 0.889 0.889 110.463 112.241 2.981 2.981 174.149 180.111 2093.615160999998 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -8.001 -7.960 -7.943 -7.878 -7.834 -7.720 -7.662 -7.523 -7.038 -6.985 -4.800 -4.672 -4.351 -3.982 -3.807 -3.747 -3.651 -3.589 -3.538 -3.466 A A A A A A A A A A A A A A A A A A A A 0.00000000053201 0.00049597809546 0.00032978143943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 74 74 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 15 1 1 0.650677 -2.771144 2.154426 -0.774455 3.664284 -0.594631 3.442337 0.598995 0.370797 1.139993 1.342610 -2.400330 2.176866 3.413786 1.786728 2.021177 0.477012 3.568036 1.282822 -2.131055 -1.094274 -2.220552 0.968997 -2.137918 -3.003821 -3.325988 -0.487606 1.937209 1.555311 -3.906113 2.787689 4.962407 2.206829 -0.067833 -0.945708 0.611360 -1.316583 0.887094 1.921136 -0.395869 1.328817 -0.464811 1.232819 1.085604 1.444742 0.353830 0.862183 4.381421 -2.384819 -0.555079 -1.094775 2.190976 -3.175860 -2.122190 1.131887 -0.577449 -2.170538 5.088920 0.479839 -0.106428 2.752322 -1.006039 -0.149433 -1.932279 3.612822 0.907991 1.373344 -1.285385 3.063810 0.747468 3.780349 0.623821 -0.973714 5.279436 -1.115893 2.552356 1.429476 -1.188304 -3.261993 -1.397239 1.377783 -0.391162 -2.749487 -1.193464 -3.525198 0.863425 -3.252880 -0.734421 0.922502 -3.182271 2.256939 2.461298 3.386330 1.600460 -3.171784 0.655940 -2.235783 2.762051 -1.614955 3.506895 0.301688 2.242865 2.986228 0.162038 4.943385 3.522803 2.643653 0.866575 -1.103940 -3.046487 1.681151 0.449566 3.088574 -2.049494 0.985223 -4.085614 3.210493 -2.142920 -2.021822 0.231074 -0.221092 0.614697 0.958609 -2.416101 4.435975 1.131597 0.311829 0.859015 5.361107 1 3 -3 0.650677 -2.771144 2.154426 Rho 0.4361415E+07 3,-3 2 3 -3 -0.774455 3.664284 -0.594631 Rho 0.4361414E+07 3,-3 3 3 -3 3.442337 0.598995 0.370797 Rho 0.4361414E+07 3,-3 4 3 -3 1.139993 1.342610 -2.400330 Rho 0.4361414E+07 3,-3 5 3 -3 2.176866 3.413786 1.786728 Rho 0.4361415E+07 3,-3 6 3 -3 2.021177 0.477012 3.568036 Rho 0.4361414E+07 3,-3 7 3 -3 1.282822 -2.131055 -1.094274 Rho 0.4361414E+07 3,-3 8 3 -3 -2.220552 0.968997 -2.137918 Rho 0.4361415E+07 3,-3 9 3 -3 -3.003821 -3.325988 -0.487606 Rho 0.3195508E+03 3,-3 10 3 -3 1.937209 1.555311 -3.906113 Rho 0.3194536E+03 3,-3 11 3 -3 2.787689 4.962407 2.206829 Rho 0.3194488E+03 3,-3 12 3 -3 -0.067833 -0.945708 0.611360 Rho 0.3188122E+03 3,-3 13 3 -3 -1.316583 0.887094 1.921136 Rho 0.3190792E+03 3,-3 14 3 -3 -0.395869 1.328817 -0.464811 Rho 0.3187746E+03 3,-3 15 3 -3 1.232819 1.085604 1.444742 Rho 0.3187786E+03 3,-3 16 3 -3 0.353830 0.862183 4.381421 Rho 0.3187604E+03 3,-3 17 3 -3 -2.384819 -0.555079 -1.094775 Rho 0.3188452E+03 3,-3 18 3 -3 2.190976 -3.175860 -2.122190 Rho 0.3194122E+03 3,-3 19 3 -3 1.131887 -0.577449 -2.170538 Rho 0.3188514E+03 3,-3 20 3 -3 5.088920 0.479839 -0.106428 Rho 0.3194438E+03 3,-3 21 3 -3 2.752322 -1.006039 -0.149433 Rho 0.3189626E+03 3,-3 22 3 -3 -1.932279 3.612822 0.907991 Rho 0.3187625E+03 3,-3 23 3 -3 1.373344 -1.285385 3.063810 Rho 0.3187907E+03 3,-3 24 3 -3 0.747468 3.780349 0.623821 Rho 0.3187972E+03 3,-3 25 3 -3 -0.973714 5.279436 -1.115893 Rho 0.3195004E+03 3,-3 26 3 -3 2.552356 1.429476 -1.188304 Rho 0.3188925E+03 3,-3 27 3 -3 -3.261993 -1.397239 1.377783 Rho 0.3195743E+03 3,-3 28 3 -3 -0.391162 -2.749487 -1.193464 Rho 0.3191947E+03 3,-3 29 3 -3 -3.525198 0.863425 -3.252880 Rho 0.3194358E+03 3,-3 30 3 -3 -0.734421 0.922502 -3.182271 Rho 0.3190580E+03 3,-3 31 3 -3 2.256939 2.461298 3.386330 Rho 0.3189866E+03 3,-3 32 3 -3 1.600460 -3.171784 0.655940 Rho 0.3190424E+03 3,-3 33 3 -3 -2.235783 2.762051 -1.614955 Rho 0.3189845E+03 3,-3 34 3 -3 3.506895 0.301688 2.242865 Rho 0.3189911E+03 3,-3 35 3 -3 2.986228 0.162038 4.943385 Rho 0.3195009E+03 3,-3 36 3 -3 3.522803 2.643653 0.866575 Rho 0.3190957E+03 3,-3 37 3 -3 -1.103940 -3.046487 1.681151 Rho 0.3190336E+03 3,-3 38 3 -3 0.449566 3.088574 -2.049494 Rho 0.3189941E+03 3,-3 39 3 -3 0.985223 -4.085614 3.210493 Rho 0.3194413E+03 3,-3 40 3 -3 -2.142920 -2.021822 0.231074 Rho 0.1240644E+06 3,-3 41 3 -3 -0.221092 0.614697 0.958609 Rho 0.2439651E+04 3,-3 42 3 -3 -2.416101 4.435975 1.131597 Rho 0.4518715E+00 3,-3 43 3 -3 0.311829 0.859015 5.361107 Rho 0.4515324E+00 3,-3 44 3 -1 -1.288818 1.143817 -1.256759 Rho 0.3786020E-01 |GRAD(Rho)| 0.8805387E-16 GRAD(Rho)x -0.5260392E-16 GRAD(Rho)y -0.1113809E-16 GRAD(Rho)z -0.6972987E-16 Laplacian 0.1436565E+00 (-1/4)Del**2(Rho)) -0.3591413E-01 Diamond 0.4768695E-01 Metallicity 0.2047667E+01 Ellipticity 0.5812321E-01 Gb(Abramov) 0.3619945E-01 Vb(Abramov) -0.3648477E-01 Hb(Abramov) -0.2853195E-03 Ex_ueg -0.9389207E-02 Ec_ueg -0.1755733E-02 Delta_ex -0.1089498E-01 Delta_ec 0.4042495E-02 Delta_et -0.3956286E-01 Pxc 0.5347742E+01 Qxc -0.2695114E+01 3,-1 45 3 +1 -1.873492 -0.471932 1.232963 Rho 0.7938911E-02 |GRAD(Rho)| 0.1467225E-16 GRAD(Rho)x 0.1294942E-16 GRAD(Rho)y 0.1233816E-17 GRAD(Rho)z -0.6787142E-17 Laplacian 0.2859354E-01 (-1/4)Del**2(Rho)) -0.7148385E-02 Diamond 0.9173618E-03 Metallicity 0.7614011E+00 Ellipticity -0.2311751E+01 Gb(Abramov) 0.5672721E-02 Vb(Abramov) -0.4197058E-02 Hb(Abramov) 0.1475664E-02 Ex_ueg -0.1169678E-02 Ec_ueg -0.2754989E-03 Delta_ex -0.1396049E-02 Delta_ec 0.6092384E-03 Delta_et -0.3907133E-02 Pxc 0.4245671E+01 Qxc -0.2291465E+01 3,+1 46 3 -1 -2.257483 -1.246325 -0.461477 Rho 0.1130909E+00 |GRAD(Rho)| 0.3843505E-15 GRAD(Rho)x 0.6727983E-17 GRAD(Rho)y -0.2141570E-15 GRAD(Rho)z 0.3190875E-15 Laplacian 0.4850639E+00 (-1/4)Del**2(Rho)) -0.1212660E+00 Diamond 0.7090238E+00 Metallicity 0.3757167E+01 Ellipticity 0.2902810E-01 Gb(Abramov) 0.1567801E+00 Vb(Abramov) -0.1922942E+00 Hb(Abramov) -0.3551410E-01 Ex_ueg -0.4039139E-01 Ec_ueg -0.6124659E-02 Delta_ex -0.4879150E-01 Delta_ec 0.1339909E-01 Delta_et -0.1707567E+00 Pxc 0.6594879E+01 Qxc -0.3641404E+01 3,-1 47 3 -1 -2.133052 -0.339669 1.479849 Rho 0.8223371E-02 |GRAD(Rho)| 0.1119355E-16 GRAD(Rho)x 0.1010094E-16 GRAD(Rho)y -0.1917344E-18 GRAD(Rho)z -0.4819727E-17 Laplacian 0.3106399E-01 (-1/4)Del**2(Rho)) -0.7765997E-02 Diamond 0.1634224E-02 Metallicity 0.7432001E+00 Ellipticity 0.1020931E+01 Gb(Abramov) 0.6139279E-02 Vb(Abramov) -0.4512562E-02 Hb(Abramov) 0.1626717E-02 Ex_ueg -0.1225890E-02 Ec_ueg -0.2881603E-03 Delta_ex -0.1810731E-02 Delta_ec 0.1164804E-02 Delta_et -0.7271000E-02 Pxc 0.4254195E+01 Qxc -0.1554538E+01 3,-1 48 3 -1 0.592265 -1.498679 -0.215702 Rho 0.3945255E-01 |GRAD(Rho)| 0.1364807E-15 GRAD(Rho)x -0.7691123E-16 GRAD(Rho)y 0.5021370E-16 GRAD(Rho)z 0.1009466E-15 Laplacian 0.1519575E+00 (-1/4)Del**2(Rho)) -0.3798938E-01 Diamond 0.5390124E-01 Metallicity 0.2073398E+01 Ellipticity 0.1011203E+00 Gb(Abramov) 0.3845410E-01 Vb(Abramov) -0.3891883E-01 Hb(Abramov) -0.4647261E-03 Ex_ueg -0.9919393E-02 Ec_ueg -0.1840734E-02 Delta_ex -0.1167641E-01 Delta_ec 0.4332935E-02 Delta_et -0.4288070E-01 Pxc 0.5388825E+01 Qxc -0.2694805E+01 3,-1 49 3 +1 -1.202313 -0.095321 -0.251928 Rho 0.1064807E-01 |GRAD(Rho)| 0.6649793E-15 GRAD(Rho)x 0.5201620E-15 GRAD(Rho)y -0.2160474E-15 GRAD(Rho)z 0.3534862E-15 Laplacian 0.4557982E-01 (-1/4)Del**2(Rho)) -0.1139496E-01 Diamond 0.1699193E-02 Metallicity 0.7791576E+00 Ellipticity -0.1461042E+01 Gb(Abramov) 0.9076381E-02 Vb(Abramov) -0.6757807E-02 Hb(Abramov) 0.2318574E-02 Ex_ueg -0.1730133E-02 Ec_ueg -0.3975244E-03 Delta_ex -0.2221632E-02 Delta_ec 0.6816035E-03 Delta_et -0.4889577E-02 Pxc 0.4352269E+01 Qxc -0.3259420E+01 3,+1 50 3 +1 0.758998 -2.013016 0.520367 Rho 0.2172616E-01 |GRAD(Rho)| 0.4712116E-16 GRAD(Rho)x -0.2913206E-16 GRAD(Rho)y 0.3570383E-16 GRAD(Rho)z 0.9847017E-17 Laplacian 0.7741146E-01 (-1/4)Del**2(Rho)) -0.1935287E-01 Diamond 0.7280903E-02 Metallicity 0.1505842E+01 Ellipticity -0.2505569E+01 Gb(Abramov) 0.1775897E-01 Vb(Abramov) -0.1616508E-01 Hb(Abramov) 0.1593895E-02 Ex_ueg -0.4477432E-02 Ec_ueg -0.9253376E-03 Delta_ex -0.4498667E-02 Delta_ec 0.1064428E-02 Delta_et -0.9156182E-02 Pxc 0.4838701E+01 Qxc -0.4226371E+01 3,+1 51 3 +1 -0.729178 -1.955720 1.035696 Rho 0.2756805E-01 |GRAD(Rho)| 0.3341840E-16 GRAD(Rho)x -0.3185351E-16 GRAD(Rho)y -0.7034628E-17 GRAD(Rho)z 0.7256574E-17 Laplacian 0.1088035E+00 (-1/4)Del**2(Rho)) -0.2720088E-01 Diamond 0.1661579E-01 Metallicity 0.1593359E+01 Ellipticity -0.4531050E+01 Gb(Abramov) 0.2535738E-01 Vb(Abramov) -0.2351388E-01 Hb(Abramov) 0.1843498E-02 Ex_ueg -0.6150728E-02 Ec_ueg -0.1218861E-02 Delta_ex -0.6978480E-02 Delta_ec 0.1903194E-02 Delta_et -0.1719411E-01 Pxc 0.5046292E+01 Qxc -0.3666720E+01 3,+1 52 3 -1 -1.219634 -2.383369 -0.498174 Rho 0.4796930E-01 |GRAD(Rho)| 0.2559746E-15 GRAD(Rho)x 0.1876479E-15 GRAD(Rho)y -0.9697596E-16 GRAD(Rho)z -0.1445923E-15 Laplacian 0.1886110E+00 (-1/4)Del**2(Rho)) -0.4715274E-01 Diamond 0.9377286E-01 Metallicity 0.2313761E+01 Ellipticity 0.3752673E-01 Gb(Abramov) 0.4961852E-01 Vb(Abramov) -0.5208431E-01 Hb(Abramov) -0.2465783E-02 Ex_ueg -0.1287270E-01 Ec_ueg -0.2302936E-02 Delta_ex -0.1551896E-01 Delta_ec 0.5898176E-02 Delta_et -0.6159233E-01 Pxc 0.5589691E+01 Qxc -0.2631146E+01 3,-1 53 3 +1 0.383718 -0.119524 -0.780779 Rho 0.7834371E-02 |GRAD(Rho)| 0.1544042E-16 GRAD(Rho)x 0.4178599E-17 GRAD(Rho)y -0.1486241E-16 GRAD(Rho)z 0.2337663E-18 Laplacian 0.3232767E-01 (-1/4)Del**2(Rho)) -0.8081918E-02 Diamond 0.7712186E-03 Metallicity 0.6587374E+00 Ellipticity -0.1365376E+01 Gb(Abramov) 0.6275255E-02 Vb(Abramov) -0.4468593E-02 Hb(Abramov) 0.1806662E-02 Ex_ueg -0.1149187E-02 Ec_ueg -0.2708551E-03 Delta_ex -0.1447275E-02 Delta_ec 0.4633419E-03 Delta_et -0.3084631E-02 Pxc 0.4242811E+01 Qxc -0.3123557E+01 3,+1 54 3 +1 -0.651515 -1.864365 -0.176264 Rho 0.2335790E-01 |GRAD(Rho)| 0.3866579E-16 GRAD(Rho)x -0.3204840E-16 GRAD(Rho)y -0.5884754E-17 GRAD(Rho)z 0.2081617E-16 Laplacian 0.8715610E-01 (-1/4)Del**2(Rho)) -0.2178903E-01 Diamond 0.7959609E-02 Metallicity 0.1509055E+01 Ellipticity -0.1867897E+01 Gb(Abramov) 0.2000616E-01 Vb(Abramov) -0.1822329E-01 Hb(Abramov) 0.1782870E-02 Ex_ueg -0.4931323E-02 Ec_ueg -0.1006398E-02 Delta_ex -0.5035402E-02 Delta_ec 0.9648215E-03 Delta_et -0.8518577E-02 Pxc 0.4899975E+01 Qxc -0.5218998E+01 3,+1 55 3 -1 -1.573055 2.272990 1.365810 Rho 0.8304228E-02 |GRAD(Rho)| 0.2343547E-16 GRAD(Rho)x 0.5868646E-17 GRAD(Rho)y -0.2129364E-16 GRAD(Rho)z 0.7833328E-17 Laplacian 0.3493652E-01 (-1/4)Del**2(Rho)) -0.8734131E-02 Diamond 0.2224742E-02 Metallicity 0.6716849E+00 Ellipticity 0.2202467E+00 Gb(Abramov) 0.6800518E-02 Vb(Abramov) -0.4866905E-02 Hb(Abramov) 0.1933613E-02 Ex_ueg -0.1241988E-02 Ec_ueg -0.2917659E-03 Delta_ex -0.2211455E-02 Delta_ec 0.1615484E-02 Delta_et -0.1002005E-01 Pxc 0.4256796E+01 Qxc -0.1368912E+01 3,-1 56 3 -1 -0.413513 0.848538 3.136458 Rho 0.8217707E-02 |GRAD(Rho)| 0.1092291E-16 GRAD(Rho)x -0.5400682E-17 GRAD(Rho)y 0.1236668E-18 GRAD(Rho)z -0.9493545E-17 Laplacian 0.3467589E-01 (-1/4)Del**2(Rho)) -0.8668972E-02 Diamond 0.2181621E-02 Metallicity 0.6650230E+00 Ellipticity 0.2176160E+00 Gb(Abramov) 0.6740159E-02 Vb(Abramov) -0.4811346E-02 Hb(Abramov) 0.1928813E-02 Ex_ueg -0.1224764E-02 Ec_ueg -0.2879079E-03 Delta_ex -0.2192903E-02 Delta_ec 0.1607159E-02 Delta_et -0.9935357E-02 Pxc 0.4254016E+01 Qxc -0.1364459E+01 3,-1 57 3 +1 1.482191 2.507424 -0.331634 Rho 0.4150887E-02 |GRAD(Rho)| 0.1273794E-17 GRAD(Rho)x 0.6743217E-18 GRAD(Rho)y -0.1069865E-17 GRAD(Rho)z 0.1524113E-18 Laplacian 0.1713147E-01 (-1/4)Del**2(Rho)) -0.4282867E-02 Diamond 0.2703342E-03 Metallicity 0.4312411E+00 Ellipticity -0.1581143E+01 Gb(Abramov) 0.3163070E-02 Vb(Abramov) -0.2043272E-02 Hb(Abramov) 0.1119798E-02 Ex_ueg -0.4926891E-03 Ec_ueg -0.1105570E-03 Delta_ex -0.7735954E-03 Delta_ec 0.4527895E-03 Delta_et -0.2360716E-02 Pxc 0.4456425E+01 Qxc -0.1708510E+01 3,+1 58 3 -1 -0.288859 0.898860 0.383332 Rho 0.1830976E+00 |GRAD(Rho)| 0.5055739E-15 GRAD(Rho)x 0.4599097E-16 GRAD(Rho)y -0.4135563E-15 GRAD(Rho)z 0.2871601E-15 Laplacian 0.5487690E+00 (-1/4)Del**2(Rho)) -0.1371923E+00 Diamond 0.1579976E+01 Metallicity 0.7413578E+01 Ellipticity 0.6416315E-02 Gb(Abramov) 0.2609758E+00 Vb(Abramov) -0.3847593E+00 Hb(Abramov) -0.1237835E+00 Ex_ueg -0.7678832E-01 Ec_ueg -0.1059493E-01 Delta_ex -0.6320798E-01 Delta_ec 0.1550684E-01 Delta_et -0.2184207E+00 Pxc 0.7247645E+01 Qxc -0.4076135E+01 3,-1 59 3 -1 -0.669970 0.726776 1.353258 Rho 0.2367084E+00 |GRAD(Rho)| 0.2231484E-15 GRAD(Rho)x 0.2215199E-15 GRAD(Rho)y -0.1389640E-16 GRAD(Rho)z 0.2304425E-16 Laplacian 0.1146170E+01 (-1/4)Del**2(Rho)) -0.2865424E+00 Diamond 0.4071364E+01 Metallicity 0.5445700E+01 Ellipticity 0.5453780E-02 Gb(Abramov) 0.4510990E+00 Vb(Abramov) -0.6156555E+00 Hb(Abramov) -0.1645565E+00 Ex_ueg -0.1081442E+00 Ec_ueg -0.1421187E-01 Delta_ex -0.1384406E+00 Delta_ec 0.2624147E-01 Delta_et -0.3668595E+00 Pxc 0.7609428E+01 Qxc -0.5275642E+01 3,-1 60 3 -1 0.143350 1.122316 -2.785109 Rho 0.1011624E+00 |GRAD(Rho)| 0.6533321E-12 GRAD(Rho)x 0.6179571E-12 GRAD(Rho)y 0.1277038E-12 GRAD(Rho)z 0.1693032E-12 Laplacian 0.4069418E+00 (-1/4)Del**2(Rho)) -0.1017354E+00 Diamond 0.5169089E+00 Metallicity 0.3719171E+01 Ellipticity 0.1919867E-01 Gb(Abramov) 0.1308855E+00 Vb(Abramov) -0.1600356E+00 Hb(Abramov) -0.2915010E-01 Ex_ueg -0.3481320E-01 Ec_ueg -0.5395520E-02 Delta_ex -0.3982651E-01 Delta_ec 0.1142931E-01 Delta_et -0.1424382E+00 Pxc 0.6452241E+01 Qxc -0.3484595E+01 3,-1 61 3 +1 -0.455337 1.147491 -1.800131 Rho 0.2204361E-01 |GRAD(Rho)| 0.1166353E-12 GRAD(Rho)x -0.1128369E-12 GRAD(Rho)y 0.2861801E-13 GRAD(Rho)z -0.7255461E-14 Laplacian 0.7928358E-01 (-1/4)Del**2(Rho)) -0.1982090E-01 Diamond 0.7787029E-02 Metallicity 0.1506264E+01 Ellipticity -0.2649229E+01 Gb(Abramov) 0.1818985E-01 Vb(Abramov) -0.1655880E-01 Hb(Abramov) 0.1631049E-02 Ex_ueg -0.4564873E-02 Ec_ueg -0.9410484E-03 Delta_ex -0.4648749E-02 Delta_ec 0.1131255E-02 Delta_et -0.9747671E-02 Pxc 0.4850837E+01 Qxc -0.4109374E+01 3,+1 62 3 +1 0.099124 0.796598 2.848252 Rho 0.6917768E-02 |GRAD(Rho)| 0.2036384E-16 GRAD(Rho)x 0.2414044E-18 GRAD(Rho)y 0.1953279E-16 GRAD(Rho)z -0.5753048E-17 Laplacian 0.2987253E-01 (-1/4)Del**2(Rho)) -0.7468132E-02 Diamond 0.7833114E-03 Metallicity 0.5793636E+00 Ellipticity -0.1561956E+01 Gb(Abramov) 0.5699882E-02 Vb(Abramov) -0.3931632E-02 Hb(Abramov) 0.1768250E-02 Ex_ueg -0.9735085E-03 Ec_ueg -0.2303533E-03 Delta_ex -0.1405978E-02 Delta_ec 0.6234139E-03 Delta_et -0.3852994E-02 Pxc 0.4226153E+01 Qxc -0.2255289E+01 3,+1 63 3 +1 1.262462 1.210961 -0.207578 Rho 0.8076329E-02 |GRAD(Rho)| 0.5010539E-17 GRAD(Rho)x 0.4329302E-17 GRAD(Rho)y 0.2382406E-17 GRAD(Rho)z 0.8287241E-18 Laplacian 0.3339578E-01 (-1/4)Del**2(Rho)) -0.8348944E-02 Diamond 0.8207358E-03 Metallicity 0.6708287E+00 Ellipticity -0.1362474E+01 Gb(Abramov) 0.6499414E-02 Vb(Abramov) -0.4649885E-02 Hb(Abramov) 0.1849529E-02 Ex_ueg -0.1196751E-02 Ec_ueg -0.2816109E-03 Delta_ex -0.1501807E-02 Delta_ec 0.4702197E-03 Delta_et -0.3162088E-02 Pxc 0.4249661E+01 Qxc -0.3193840E+01 3,+1 64 3 -1 0.357989 1.322573 -1.388102 Rho 0.4060364E-01 |GRAD(Rho)| 0.2801890E-16 GRAD(Rho)x 0.9827488E-17 GRAD(Rho)y -0.3894631E-18 GRAD(Rho)z -0.2623600E-16 Laplacian 0.1536104E+00 (-1/4)Del**2(Rho)) -0.3840260E-01 Diamond 0.5642205E-01 Metallicity 0.2151795E+01 Ellipticity 0.7540414E-01 Gb(Abramov) 0.3937416E-01 Vb(Abramov) -0.4034571E-01 Hb(Abramov) -0.9715511E-03 Ex_ueg -0.1030714E-01 Ec_ueg -0.1902473E-02 Delta_ex -0.1187498E-01 Delta_ec 0.4354850E-02 Delta_et -0.4342604E-01 Pxc 0.5417761E+01 Qxc -0.2726840E+01 3,-1 65 3 +1 0.461264 2.254111 0.609768 Rho 0.9736124E-02 |GRAD(Rho)| 0.1949259E-16 GRAD(Rho)x 0.1367571E-16 GRAD(Rho)y 0.1152319E-16 GRAD(Rho)z 0.7755778E-17 Laplacian 0.4214285E-01 (-1/4)Del**2(Rho)) -0.1053571E-01 Diamond 0.1381929E-02 Metallicity 0.7258821E+00 Ellipticity -0.1415169E+01 Gb(Abramov) 0.8298422E-02 Vb(Abramov) -0.6061132E-02 Hb(Abramov) 0.2237290E-02 Ex_ueg -0.1535441E-02 Ec_ueg -0.3560959E-03 Delta_ex -0.2004652E-02 Delta_ec 0.6244760E-03 Delta_et -0.4381549E-02 Pxc 0.4311876E+01 Qxc -0.3210135E+01 3,+1 66 3 +1 2.422746 0.700932 1.583279 Rho 0.2909837E-01 |GRAD(Rho)| 0.3713145E-16 GRAD(Rho)x -0.3067102E-16 GRAD(Rho)y -0.6114632E-17 GRAD(Rho)z -0.2001611E-16 Laplacian 0.1147913E+00 (-1/4)Del**2(Rho)) -0.2869783E-01 Diamond 0.1798199E-01 Metallicity 0.1652539E+01 Ellipticity -0.3997527E+01 Gb(Abramov) 0.2703594E-01 Vb(Abramov) -0.2537404E-01 Hb(Abramov) 0.1661895E-02 Ex_ueg -0.6610128E-02 Ec_ueg -0.1297194E-02 Delta_ex -0.7389878E-02 Delta_ec 0.1865065E-02 Delta_et -0.1708746E-01 Pxc 0.5095712E+01 Qxc -0.3962263E+01 3,+1 67 3 +1 0.151733 2.031350 -1.334639 Rho 0.3004856E-01 |GRAD(Rho)| 0.1219087E-16 GRAD(Rho)x -0.1071622E-16 GRAD(Rho)y -0.5578104E-17 GRAD(Rho)z 0.1632373E-17 Laplacian 0.1215371E+00 (-1/4)Del**2(Rho)) -0.3038429E-01 Diamond 0.2069665E-01 Metallicity 0.1646684E+01 Ellipticity -0.5009825E+01 Gb(Abramov) 0.2859508E-01 Vb(Abramov) -0.2680587E-01 Hb(Abramov) 0.1789209E-02 Ex_ueg -0.6899484E-02 Ec_ueg -0.1346112E-02 Delta_ex -0.7960291E-02 Delta_ec 0.2095284E-02 Delta_et -0.1932994E-01 Pxc 0.5125489E+01 Qxc -0.3799147E+01 3,+1 68 3 -1 0.831682 -3.483775 2.726999 Rho 0.2561016E+00 |GRAD(Rho)| 0.4010392E-15 GRAD(Rho)x -0.2682045E-15 GRAD(Rho)y -0.1409463E-17 GRAD(Rho)z -0.2981556E-15 Laplacian 0.9288584E+00 (-1/4)Del**2(Rho)) -0.2322146E+00 Diamond 0.3532362E+01 Metallicity 0.7662151E+01 Ellipticity 0.4843025E-02 Gb(Abramov) 0.4513536E+00 Vb(Abramov) -0.6704927E+00 Hb(Abramov) -0.2191390E+00 Ex_ueg -0.1201161E+00 Ec_ueg -0.1555926E-01 Delta_ex -0.1140546E+00 Delta_ec 0.1994842E-01 Delta_et -0.2759398E+00 Pxc 0.7719912E+01 Qxc -0.5717477E+01 3,-1 69 3 +1 0.788558 -0.445374 1.918061 Rho 0.1028803E-01 |GRAD(Rho)| 0.1633520E-16 GRAD(Rho)x -0.3587343E-17 GRAD(Rho)y -0.1433471E-16 GRAD(Rho)z 0.6963167E-17 Laplacian 0.4424873E-01 (-1/4)Del**2(Rho)) -0.1106218E-01 Diamond 0.1573688E-02 Metallicity 0.7578784E+00 Ellipticity -0.1448040E+01 Gb(Abramov) 0.8772087E-02 Vb(Abramov) -0.6481991E-02 Hb(Abramov) 0.2290096E-02 Ex_ueg -0.1652576E-02 Ec_ueg -0.3811268E-03 Delta_ex -0.2137851E-02 Delta_ec 0.6615737E-03 Delta_et -0.4704078E-02 Pxc 0.4336027E+01 Qxc -0.3231464E+01 3,+1 70 3 -1 1.153967 -2.976523 1.343013 Rho 0.1955314E+00 |GRAD(Rho)| 0.3978464E-13 GRAD(Rho)x -0.2048684E-13 GRAD(Rho)y 0.7243162E-14 GRAD(Rho)z 0.3332631E-13 Laplacian 0.7362191E+00 (-1/4)Del**2(Rho)) -0.1840548E+00 Diamond 0.2072146E+01 Metallicity 0.6165480E+01 Ellipticity 0.5509596E-01 Gb(Abramov) 0.3118342E+00 Vb(Abramov) -0.4396136E+00 Hb(Abramov) -0.1277794E+00 Ex_ueg -0.8381859E-01 Ec_ueg -0.1141953E-01 Delta_ex -0.8462797E-01 Delta_ec 0.1770001E-01 Delta_et -0.2437518E+00 Pxc 0.7339931E+01 Qxc -0.4781237E+01 3,-1 71 3 -1 1.774402 -2.698004 -1.651005 Rho 0.2529507E+00 |GRAD(Rho)| 0.3179446E-12 GRAD(Rho)x -0.1674814E-12 GRAD(Rho)y 0.1925042E-12 GRAD(Rho)z 0.1896862E-12 Laplacian 0.9143995E+00 (-1/4)Del**2(Rho)) -0.2285999E+00 Diamond 0.3431405E+01 Metallicity 0.7624366E+01 Ellipticity 0.1432456E-01 Gb(Abramov) 0.4428881E+00 Vb(Abramov) -0.6571763E+00 Hb(Abramov) -0.2142882E+00 Ex_ueg -0.1181498E+00 Ec_ueg -0.1533895E-01 Delta_ex -0.1119411E+00 Delta_ec 0.1976124E-01 Delta_et -0.2735366E+00 Pxc 0.7702600E+01 Qxc -0.5664680E+01 3,-1 72 3 -1 1.437610 -2.658855 -0.160269 Rho 0.1044129E+00 |GRAD(Rho)| 0.3320533E-15 GRAD(Rho)x -0.5317673E-16 GRAD(Rho)y 0.2127069E-16 GRAD(Rho)z -0.3270767E-15 Laplacian 0.4178116E+00 (-1/4)Del**2(Rho)) -0.1044529E+00 Diamond 0.5554443E+00 Metallicity 0.3818475E+01 Ellipticity 0.2543010E-01 Gb(Abramov) 0.1361104E+00 Vb(Abramov) -0.1677679E+00 Hb(Abramov) -0.3165750E-01 Ex_ueg -0.3631261E-01 Ec_ueg -0.5593139E-02 Delta_ex -0.4125913E-01 Delta_ec 0.1177088E-01 Delta_et -0.1477642E+00 Pxc 0.6492349E+01 Qxc -0.3505188E+01 3,-1 73 3 +3 1.846300 -0.869193 1.382273 Rho 0.4080626E-02 |GRAD(Rho)| 0.1156547E-12 GRAD(Rho)x 0.2651957E-13 GRAD(Rho)y -0.1124925E-12 GRAD(Rho)z -0.4261764E-14 Laplacian 0.1672457E-01 (-1/4)Del**2(Rho)) -0.4181142E-02 Diamond 0.1862883E-03 Metallicity 0.4293417E+00 Ellipticity -0.6550233E+00 Gb(Abramov) 0.3086617E-02 Vb(Abramov) -0.1992093E-02 Hb(Abramov) 0.1094524E-02 Ex_ueg -0.4816011E-03 Ec_ueg -0.1075655E-03 Delta_ex -0.6654408E-03 Delta_ec 0.2863121E-03 Delta_et -0.1561541E-02 Pxc 0.4477282E+01 Qxc -0.2324179E+01 3,+3 74 3 +1 1.984398 -0.957172 1.433797 Rho 0.4094613E-02 |GRAD(Rho)| 0.8814116E-14 GRAD(Rho)x 0.2465572E-14 GRAD(Rho)y -0.8461893E-14 GRAD(Rho)z 0.7723539E-16 Laplacian 0.1671345E-01 (-1/4)Del**2(Rho)) -0.4178364E-02 Diamond 0.2409904E-03 Metallicity 0.4320842E+00 Ellipticity -0.1353616E+01 Gb(Abramov) 0.3086477E-02 Vb(Abramov) -0.1994590E-02 Hb(Abramov) 0.1091887E-02 Ex_ueg -0.4838034E-03 Ec_ueg -0.1081608E-03 Delta_ex -0.7309138E-03 Delta_ec 0.4028939E-03 Delta_et -0.2111138E-02 Pxc 0.4473000E+01 Qxc -0.1814160E+01 3,+1 75 3 -1 2.049328 -1.530755 -0.592973 Rho 0.9836198E-01 |GRAD(Rho)| 0.3410751E-15 GRAD(Rho)x -0.1813057E-15 GRAD(Rho)y -0.2201032E-15 GRAD(Rho)z -0.1871231E-15 Laplacian 0.4159367E+00 (-1/4)Del**2(Rho)) -0.1039842E+00 Diamond 0.5132462E+00 Metallicity 0.3472413E+01 Ellipticity 0.4249193E-01 Gb(Abramov) 0.1295021E+00 Vb(Abramov) -0.1550201E+00 Hb(Abramov) -0.2551794E-01 Ex_ueg -0.3353421E-01 Ec_ueg -0.5225934E-02 Delta_ex -0.4048614E-01 Delta_ec 0.1183235E-01 Delta_et -0.1467260E+00 Pxc 0.6416884E+01 Qxc -0.3421648E+01 3,-1 76 3 -1 1.033793 -1.972366 2.632804 Rho 0.1577256E+00 |GRAD(Rho)| 0.1851507E-13 GRAD(Rho)x -0.6690598E-14 GRAD(Rho)y -0.1514598E-13 GRAD(Rho)z -0.8285107E-14 Laplacian 0.6770493E+00 (-1/4)Del**2(Rho)) -0.1692623E+00 Diamond 0.1452756E+01 Metallicity 0.4686298E+01 Ellipticity 0.1636179E-01 Gb(Abramov) 0.2450438E+00 Vb(Abramov) -0.3208253E+00 Hb(Abramov) -0.7578150E-01 Ex_ueg -0.6293922E-01 Ec_ueg -0.8939884E-02 Delta_ex -0.7357215E-01 Delta_ec 0.1688740E-01 Delta_et -0.2261415E+00 Pxc 0.7040272E+01 Qxc -0.4356631E+01 3,-1 77 3 +1 2.105273 -0.045866 -1.131274 Rho 0.1200023E-01 |GRAD(Rho)| 0.9628618E-14 GRAD(Rho)x 0.1207354E-14 GRAD(Rho)y 0.9311780E-14 GRAD(Rho)z -0.2131508E-14 Laplacian 0.5934238E-01 (-1/4)Del**2(Rho)) -0.1483560E-01 Diamond 0.2380697E-02 Metallicity 0.7304059E+00 Ellipticity -0.1271030E+01 Gb(Abramov) 0.1169640E-01 Vb(Abramov) -0.8557200E-02 Hb(Abramov) 0.3139197E-02 Ex_ueg -0.2029105E-02 Ec_ueg -0.4595797E-03 Delta_ex -0.2917756E-02 Delta_ec 0.7716951E-03 Delta_et -0.5785354E-02 Pxc 0.4415132E+01 Qxc -0.3780970E+01 3,+1 78 3 +3 1.240133 0.188387 -0.366265 Rho 0.4436316E-02 |GRAD(Rho)| 0.7636847E-16 GRAD(Rho)x 0.4934299E-16 GRAD(Rho)y -0.5013259E-16 GRAD(Rho)z -0.2973442E-16 Laplacian 0.1816600E-01 (-1/4)Del**2(Rho)) -0.4541499E-02 Diamond 0.1164647E-03 Metallicity 0.4543509E+00 Ellipticity -0.1329570E+00 Gb(Abramov) 0.3371572E-02 Vb(Abramov) -0.2201644E-02 Hb(Abramov) 0.1169927E-02 Ex_ueg -0.5383710E-03 Ec_ueg -0.1227364E-03 Delta_ex -0.6167421E-03 Delta_ec 0.9705140E-04 Delta_et -0.7026799E-03 Pxc 0.4386400E+01 Qxc -0.6354798E+01 3,+3 79 3 +1 1.444663 -0.297991 0.505688 Rho 0.8153967E-02 |GRAD(Rho)| 0.1515434E-16 GRAD(Rho)x -0.6293345E-17 GRAD(Rho)y -0.1267149E-16 GRAD(Rho)z -0.5429670E-17 Laplacian 0.3400291E-01 (-1/4)Del**2(Rho)) -0.8500727E-02 Diamond 0.8629058E-03 Metallicity 0.6694405E+00 Ellipticity -0.1376436E+01 Gb(Abramov) 0.6615607E-02 Vb(Abramov) -0.4730486E-02 Hb(Abramov) 0.1885121E-02 Ex_ueg -0.1212114E-02 Ec_ueg -0.2850677E-03 Delta_ex -0.1540678E-02 Delta_ec 0.4928384E-03 Delta_et -0.3310783E-02 Pxc 0.4252022E+01 Qxc -0.3126131E+01 3,+1 80 3 +3 2.742573 1.657161 1.999516 Rho 0.1225135E-01 |GRAD(Rho)| 0.1683091E-15 GRAD(Rho)x -0.1512564E-15 GRAD(Rho)y -0.4353327E-16 GRAD(Rho)z -0.5961819E-16 Laplacian 0.5162562E-01 (-1/4)Del**2(Rho)) -0.1290641E-01 Diamond 0.1298081E-02 Metallicity 0.8690690E+00 Ellipticity -0.8539937E+00 Gb(Abramov) 0.1047370E-01 Vb(Abramov) -0.8040987E-02 Hb(Abramov) 0.2432709E-02 Ex_ueg -0.2085916E-02 Ec_ueg -0.4711845E-03 Delta_ex -0.2318175E-02 Delta_ec 0.2534271E-03 Delta_et -0.2226554E-02 Pxc 0.4426963E+01 Qxc -0.9147306E+01 3,+3 81 3 -1 1.671677 -0.454608 3.290349 Rho 0.1363629E+00 |GRAD(Rho)| 0.2741470E-12 GRAD(Rho)x 0.9657580E-13 GRAD(Rho)y 0.2410455E-12 GRAD(Rho)z 0.8790200E-13 Laplacian 0.5795686E+00 (-1/4)Del**2(Rho)) -0.1448921E+00 Diamond 0.1064651E+01 Metallicity 0.4295385E+01 Ellipticity 0.2988221E-01 Gb(Abramov) 0.2003227E+00 Vb(Abramov) -0.2557532E+00 Hb(Abramov) -0.5543054E-01 Ex_ueg -0.5183782E-01 Ec_ueg -0.7576344E-02 Delta_ex -0.6100267E-01 Delta_ec 0.1540022E-01 Delta_et -0.2028496E+00 Pxc 0.6842062E+01 Qxc -0.3961154E+01 3,-1 82 3 +1 2.839183 1.689911 2.049552 Rho 0.1226982E-01 |GRAD(Rho)| 0.4974885E-15 GRAD(Rho)x -0.4459373E-15 GRAD(Rho)y -0.1310490E-15 GRAD(Rho)z -0.1773720E-15 Laplacian 0.5203713E-01 (-1/4)Del**2(Rho)) -0.1300928E-01 Diamond 0.1583836E-02 Metallicity 0.8643642E+00 Ellipticity -0.1111870E+01 Gb(Abramov) 0.1054698E-01 Vb(Abramov) -0.8084679E-02 Hb(Abramov) 0.2462301E-02 Ex_ueg -0.2090110E-02 Ec_ueg -0.4720391E-03 Delta_ex -0.2414166E-02 Delta_ec 0.3920108E-03 Delta_et -0.3170636E-02 Pxc 0.4427834E+01 Qxc -0.6158417E+01 3,+1 83 3 +1 2.391299 1.750780 1.117890 Rho 0.2027932E-01 |GRAD(Rho)| 0.3233573E-15 GRAD(Rho)x 0.2500505E-15 GRAD(Rho)y -0.1687396E-15 GRAD(Rho)z -0.1164543E-15 Laplacian 0.7063480E-01 (-1/4)Del**2(Rho)) -0.1765870E-01 Diamond 0.5929472E-02 Metallicity 0.1471239E+01 Ellipticity -0.2379971E+01 Gb(Abramov) 0.1610250E-01 Vb(Abramov) -0.1454629E-01 Hb(Abramov) 0.1556204E-02 Ex_ueg -0.4084349E-02 Ec_ueg -0.8541061E-03 Delta_ex -0.4012608E-02 Delta_ec 0.9427532E-03 Delta_et -0.7993504E-02 Pxc 0.4782016E+01 Qxc -0.4256266E+01 3,+1 84 3 +3 1.345871 2.291113 -0.185736 Rho 0.4080659E-02 |GRAD(Rho)| 0.2715821E-12 GRAD(Rho)x -0.2346790E-12 GRAD(Rho)y -0.1277267E-12 GRAD(Rho)z -0.4866717E-13 Laplacian 0.1689777E-01 (-1/4)Del**2(Rho)) -0.4224441E-02 Diamond 0.1706194E-03 Metallicity 0.4249466E+00 Ellipticity -0.4474472E+00 Gb(Abramov) 0.3115488E-02 Vb(Abramov) -0.2006534E-02 Hb(Abramov) 0.1108953E-02 Ex_ueg -0.4816063E-03 Ec_ueg -0.1075669E-03 Delta_ex -0.6509054E-03 Delta_ec 0.2510196E-03 Delta_et -0.1398005E-02 Pxc 0.4477272E+01 Qxc -0.2593046E+01 3,+3 85 3 -1 2.213084 2.890315 2.634176 Rho 0.1737588E+00 |GRAD(Rho)| 0.3128137E-12 GRAD(Rho)x 0.2795754E-14 GRAD(Rho)y 0.1765864E-12 GRAD(Rho)z -0.2581895E-12 Laplacian 0.6786403E+00 (-1/4)Del**2(Rho)) -0.1696601E+00 Diamond 0.1648565E+01 Metallicity 0.5493953E+01 Ellipticity 0.4841686E-01 Gb(Abramov) 0.2684575E+00 Vb(Abramov) -0.3672549E+00 Hb(Abramov) -0.9879739E-01 Ex_ueg -0.7161119E-01 Ec_ueg -0.9981392E-02 Delta_ex -0.7565124E-01 Delta_ec 0.1669967E-01 Delta_et -0.2267790E+00 Pxc 0.7174469E+01 Qxc -0.4530104E+01 3,-1 86 3 -1 2.895120 2.990012 1.291692 Rho 0.2038194E+00 |GRAD(Rho)| 0.2958429E-15 GRAD(Rho)x 0.2764716E-17 GRAD(Rho)y 0.1776194E-15 GRAD(Rho)z 0.2365729E-15 Laplacian 0.7624904E+00 (-1/4)Del**2(Rho)) -0.1906226E+00 Diamond 0.2255591E+01 Metallicity 0.6379521E+01 Ellipticity 0.5128124E-01 Gb(Abramov) 0.3297619E+00 Vb(Abramov) -0.4689011E+00 Hb(Abramov) -0.1391393E+00 Ex_ueg -0.8858886E-01 Ec_ueg -0.1197402E-01 Delta_ex -0.8857630E-01 Delta_ec 0.1812341E-01 Delta_et -0.2504899E+00 Pxc 0.7398423E+01 Qxc -0.4887398E+01 3,-1 87 3 +1 1.750942 1.924579 2.258640 Rho 0.2718627E-01 |GRAD(Rho)| 0.3197353E-13 GRAD(Rho)x -0.2025280E-13 GRAD(Rho)y -0.1718569E-13 GRAD(Rho)z -0.1779839E-13 Laplacian 0.1062879E+00 (-1/4)Del**2(Rho)) -0.2657197E-01 Diamond 0.1547114E-01 Metallicity 0.1593598E+01 Ellipticity -0.4254485E+01 Gb(Abramov) 0.2477215E-01 Vb(Abramov) -0.2297233E-01 Hb(Abramov) 0.1799819E-02 Ex_ueg -0.6037416E-02 Ec_ueg -0.1199407E-02 Delta_ex -0.6747876E-02 Delta_ec 0.1780848E-02 Delta_et -0.1604715E-01 Pxc 0.5033668E+01 Qxc -0.3789137E+01 3,+1 88 3 -1 -2.740875 -1.687396 0.845848 Rho 0.2378914E+00 |GRAD(Rho)| 0.1704280E-13 GRAD(Rho)x 0.1094247E-13 GRAD(Rho)y -0.6156154E-14 GRAD(Rho)z -0.1152480E-13 Laplacian 0.8840245E+00 (-1/4)Del**2(Rho)) -0.2210061E+00 Diamond 0.3083887E+01 Metallicity 0.7119454E+01 Ellipticity 0.2180260E-01 Gb(Abramov) 0.4095779E+00 Vb(Abramov) -0.5981497E+00 Hb(Abramov) -0.1885718E+00 Ex_ueg -0.1088654E+00 Ec_ueg -0.1429347E-01 Delta_ex -0.1065105E+00 Delta_ec 0.1948737E-01 Delta_et -0.2694462E+00 Pxc 0.7616444E+01 Qxc -0.5465618E+01 3,-1 89 3 -1 -2.301329 0.155685 -1.573716 Rho 0.1717414E+00 |GRAD(Rho)| 0.3565607E-13 GRAD(Rho)x 0.2564040E-14 GRAD(Rho)y 0.2829854E-13 GRAD(Rho)z -0.2154003E-13 Laplacian 0.7294990E+00 (-1/4)Del**2(Rho)) -0.1823748E+00 Diamond 0.1719840E+01 Metallicity 0.5012413E+01 Ellipticity 0.2808518E-01 Gb(Abramov) 0.2739394E+00 Vb(Abramov) -0.3655041E+00 Hb(Abramov) -0.9156467E-01 Ex_ueg -0.7050476E-01 Ec_ueg -0.9849512E-02 Delta_ex -0.8085412E-01 Delta_ec 0.1759582E-01 Delta_et -0.2374892E+00 Pxc 0.7158198E+01 Qxc -0.4595075E+01 3,-1 90 3 +1 -1.332135 1.934483 -1.087735 Rho 0.2740202E-01 |GRAD(Rho)| 0.2690557E-14 GRAD(Rho)x -0.2481423E-14 GRAD(Rho)y -0.9560380E-15 GRAD(Rho)z -0.4094185E-15 Laplacian 0.1085716E+00 (-1/4)Del**2(Rho)) -0.2714290E-01 Diamond 0.1667033E-01 Metallicity 0.1580767E+01 Ellipticity -0.5610880E+01 Gb(Abramov) 0.2524637E-01 Vb(Abramov) -0.2334984E-01 Hb(Abramov) 0.1896532E-02 Ex_ueg -0.6101387E-02 Ec_ueg -0.1210397E-02 Delta_ex -0.6974205E-02 Delta_ec 0.1938135E-02 Delta_et -0.1747785E-01 Pxc 0.5040817E+01 Qxc -0.3598411E+01 3,+1 91 3 +1 -1.223171 2.233517 0.877983 Rho 0.6937102E-02 |GRAD(Rho)| 0.1595804E-16 GRAD(Rho)x 0.8025849E-17 GRAD(Rho)y -0.3946416E-17 GRAD(Rho)z -0.1321629E-16 Laplacian 0.2992943E-01 (-1/4)Del**2(Rho)) -0.7482358E-02 Diamond 0.7951150E-03 Metallicity 0.5809581E+00 Ellipticity -0.1582283E+01 Gb(Abramov) 0.5712728E-02 Vb(Abramov) -0.3943098E-02 Hb(Abramov) 0.1769630E-02 Ex_ueg -0.9771378E-03 Ec_ueg -0.2312036E-03 Delta_ex -0.1413960E-02 Delta_ec 0.6324687E-03 Delta_et -0.3907479E-02 Pxc 0.4226309E+01 Qxc -0.2235620E+01 3,+1 92 3 -1 -1.534972 3.164739 -1.130824 Rho 0.1240587E+00 |GRAD(Rho)| 0.1672049E-09 GRAD(Rho)x -0.1204241E-09 GRAD(Rho)y -0.7904688E-10 GRAD(Rho)z -0.8489459E-10 Laplacian 0.4807964E+00 (-1/4)Del**2(Rho)) -0.1201991E+00 Diamond 0.7879233E+00 Metallicity 0.4422799E+01 Ellipticity 0.1178563E-01 Gb(Abramov) 0.1687355E+00 Vb(Abramov) -0.2172718E+00 Hb(Abramov) -0.4853637E-01 Ex_ueg -0.4569702E-01 Ec_ueg -0.6804218E-02 Delta_ex -0.4946590E-01 Delta_ec 0.1305499E-01 Delta_et -0.1692493E+00 Pxc 0.6715984E+01 Qxc -0.3789043E+01 3,-1 93 3 -1 -0.882178 4.539844 -0.878900 Rho 0.2628931E+00 |GRAD(Rho)| 0.4075392E-12 GRAD(Rho)x 0.4120773E-13 GRAD(Rho)y -0.3862418E-12 GRAD(Rho)z 0.1233182E-12 Laplacian 0.9748468E+00 (-1/4)Del**2(Rho)) -0.2437117E+00 Diamond 0.3832669E+01 Metallicity 0.7626210E+01 Ellipticity 0.2028142E-02 Gb(Abramov) 0.4722406E+00 Vb(Abramov) -0.7007695E+00 Hb(Abramov) -0.2285289E+00 Ex_ueg -0.1243819E+00 Ec_ueg -0.1603599E-01 Delta_ex -0.1205624E+00 Delta_ec 0.2082312E-01 Delta_et -0.2883785E+00 Pxc 0.7756424E+01 Qxc -0.5789835E+01 3,-1 94 3 -1 1.410596 3.600119 1.165691 Rho 0.1606467E+00 |GRAD(Rho)| 0.5950325E-14 GRAD(Rho)x 0.4619948E-14 GRAD(Rho)y -0.5562093E-15 GRAD(Rho)z 0.3708514E-14 Laplacian 0.6918975E+00 (-1/4)Del**2(Rho)) -0.1729744E+00 Diamond 0.1514944E+01 Metallicity 0.4728149E+01 Ellipticity 0.2054339E-01 Gb(Abramov) 0.2516244E+00 Vb(Abramov) -0.3302743E+00 Hb(Abramov) -0.7864997E-01 Ex_ueg -0.6449819E-01 Ec_ueg -0.9128504E-02 Delta_ex -0.7550350E-01 Delta_ec 0.1713297E-01 Delta_et -0.2298528E+00 Pxc 0.7065581E+01 Qxc -0.4406912E+01 3,-1 95 3 -1 2.546141 0.306756 4.312880 Rho 0.2624831E+00 |GRAD(Rho)| 0.1996711E-12 GRAD(Rho)x -0.1149835E-12 GRAD(Rho)y 0.3749261E-13 GRAD(Rho)z -0.1588762E-12 Laplacian 0.9775757E+00 (-1/4)Del**2(Rho)) -0.2443939E+00 Diamond 0.3832533E+01 Metallicity 0.7585167E+01 Ellipticity 0.1862942E-02 Gb(Abramov) 0.4718907E+00 Vb(Abramov) -0.6993875E+00 Hb(Abramov) -0.2274968E+00 Ex_ueg -0.1241234E+00 Ec_ueg -0.1600714E-01 Delta_ex -0.1208329E+00 Delta_ec 0.2086083E-01 Delta_et -0.2887453E+00 Pxc 0.7754251E+01 Qxc -0.5792335E+01 3,-1 96 3 -1 1.585885 0.779069 2.471924 Rho 0.5490103E-01 |GRAD(Rho)| 0.1532025E-15 GRAD(Rho)x 0.5984711E-16 GRAD(Rho)y -0.7765556E-16 GRAD(Rho)z 0.1177240E-15 Laplacian 0.2096530E+00 (-1/4)Del**2(Rho)) -0.5241326E-01 Diamond 0.1189046E+00 Metallicity 0.2606631E+01 Ellipticity 0.2581239E-01 Gb(Abramov) 0.5771251E-01 Vb(Abramov) -0.6301176E-01 Hb(Abramov) -0.5299248E-02 Ex_ueg -0.1541082E-01 Ec_ueg -0.2687523E-02 Delta_ex -0.1760185E-01 Delta_ec 0.6121420E-02 Delta_et -0.6608770E-01 Pxc 0.5734208E+01 Qxc -0.2875452E+01 3,-1 97 3 -1 -2.601958 -2.722146 -0.154893 Rho 0.2384726E+00 |GRAD(Rho)| 0.1079708E-14 GRAD(Rho)x -0.7587247E-15 GRAD(Rho)y 0.7090682E-16 GRAD(Rho)z 0.7649046E-15 Laplacian 0.8539607E+00 (-1/4)Del**2(Rho)) -0.2134902E+00 Diamond 0.3020024E+01 Metallicity 0.7400133E+01 Ellipticity 0.2589692E-01 Gb(Abramov) 0.4056361E+00 Vb(Abramov) -0.5977820E+00 Hb(Abramov) -0.1921459E+00 Ex_ueg -0.1092202E+00 Ec_ueg -0.1433360E-01 Delta_ex -0.1031271E+00 Delta_ec 0.1912016E-01 Delta_et -0.2657512E+00 Pxc 0.7619878E+01 Qxc -0.5393629E+01 3,-1 98 3 -1 -1.575391 -2.541460 0.983358 Rho 0.1002148E+00 |GRAD(Rho)| 0.3000026E-15 GRAD(Rho)x -0.1108360E-15 GRAD(Rho)y 0.1722899E-15 GRAD(Rho)z -0.2191647E-15 Laplacian 0.3909317E+00 (-1/4)Del**2(Rho)) -0.9773293E-01 Diamond 0.4933162E+00 Metallicity 0.3811231E+01 Ellipticity 0.2312631E-01 Gb(Abramov) 0.1272357E+00 Vb(Abramov) -0.1567386E+00 Hb(Abramov) -0.2950281E-01 Ex_ueg -0.3437907E-01 Ec_ueg -0.5338065E-02 Delta_ex -0.3821608E-01 Delta_ec 0.1107395E-01 Delta_et -0.1378379E+00 Pxc 0.6440362E+01 Qxc -0.3450989E+01 3,-1 99 3 -1 -2.928006 0.911671 -2.742105 Rho 0.2558980E+00 |GRAD(Rho)| 0.1999025E-12 GRAD(Rho)x 0.1526072E-12 GRAD(Rho)y 0.1370040E-13 GRAD(Rho)z 0.1283913E-12 Laplacian 0.9261618E+00 (-1/4)Del**2(Rho)) -0.2315405E+00 Diamond 0.3520144E+01 Metallicity 0.7674281E+01 Ellipticity 0.7892158E-02 Gb(Abramov) 0.4505114E+00 Vb(Abramov) -0.6694824E+00 Hb(Abramov) -0.2189710E+00 Ex_ueg -0.1199888E+00 Ec_ueg -0.1554501E-01 Delta_ex -0.1137066E+00 Delta_ec 0.1990766E-01 Delta_et -0.2754329E+00 Pxc 0.7718800E+01 Qxc -0.5711699E+01 3,-1 100 3 -1 -1.397399 3.660192 0.199614 Rho 0.1615373E+00 |GRAD(Rho)| 0.4587075E-13 GRAD(Rho)x 0.1449567E-13 GRAD(Rho)y 0.1813439E-13 GRAD(Rho)z 0.3956191E-13 Laplacian 0.6361307E+00 (-1/4)Del**2(Rho)) -0.1590327E+00 Diamond 0.1438388E+01 Metallicity 0.5190249E+01 Ellipticity 0.1319955E+00 Gb(Abramov) 0.2435916E+00 Vb(Abramov) -0.3281506E+00 Hb(Abramov) -0.8455897E-01 Ex_ueg -0.6497538E-01 Ec_ueg -0.9186112E-02 Delta_ex -0.6984067E-01 Delta_ec 0.1631427E-01 Delta_et -0.2205301E+00 Pxc 0.7073219E+01 Qxc -0.4280955E+01 3,-1 101 3 -1 0.277084 -1.810201 1.376555 Rho 0.3837868E-01 |GRAD(Rho)| 0.1053418E-12 GRAD(Rho)x -0.5619372E-13 GRAD(Rho)y -0.2466073E-15 GRAD(Rho)z -0.8910157E-13 Laplacian 0.1454957E+00 (-1/4)Del**2(Rho)) -0.3637393E-01 Diamond 0.4915245E-01 Metallicity 0.2068139E+01 Ellipticity 0.7646818E-01 Gb(Abramov) 0.3678701E-01 Vb(Abramov) -0.3720009E-01 Hb(Abramov) -0.4130810E-03 Ex_ueg -0.9561040E-02 Ec_ueg -0.1783358E-02 Delta_ex -0.1106913E-01 Delta_ec 0.4088695E-02 Delta_et -0.4016033E-01 Pxc 0.5361258E+01 Qxc -0.2707254E+01 3,-1 102 3 -1 2.291632 0.843487 0.912658 Rho 0.3783760E-01 |GRAD(Rho)| 0.3409807E-15 GRAD(Rho)x 0.2972228E-15 GRAD(Rho)y -0.7205169E-16 GRAD(Rho)z -0.1507812E-15 Laplacian 0.1409534E+00 (-1/4)Del**2(Rho)) -0.3523836E-01 Diamond 0.4666911E-01 Metallicity 0.2084859E+01 Ellipticity 0.9471214E-01 Gb(Abramov) 0.3573674E-01 Vb(Abramov) -0.3623513E-01 Hb(Abramov) -0.4983828E-03 Ex_ueg -0.9381734E-02 Ec_ueg -0.1754530E-02 Delta_ex -0.1068323E-01 Delta_ec 0.3957235E-02 Delta_et -0.3872149E-01 Pxc 0.5347150E+01 Qxc -0.2699670E+01 3,-1 103 3 -1 2.139796 1.523478 3.446923 Rho 0.1213629E+00 |GRAD(Rho)| 0.3353812E-15 GRAD(Rho)x -0.3514170E-16 GRAD(Rho)y 0.3283913E-15 GRAD(Rho)z -0.5835041E-16 Laplacian 0.4696230E+00 (-1/4)Del**2(Rho)) -0.1174057E+00 Diamond 0.7495291E+00 Metallicity 0.4365227E+01 Ellipticity 0.1163624E-01 Gb(Abramov) 0.1636876E+00 Vb(Abramov) -0.2099695E+00 Hb(Abramov) -0.4628187E-01 Ex_ueg -0.4437783E-01 Ec_ueg -0.6636406E-02 Delta_ex -0.4806405E-01 Delta_ec 0.1281643E-01 Delta_et -0.1655173E+00 Pxc 0.6687028E+01 Qxc -0.3750190E+01 3,-1 104 3 -1 1.888052 1.374211 -1.742475 Rho 0.1690329E+00 |GRAD(Rho)| 0.4183234E-15 GRAD(Rho)x -0.3160720E-15 GRAD(Rho)y -0.3767603E-17 GRAD(Rho)z -0.2740050E-15 Laplacian 0.7127525E+00 (-1/4)Del**2(Rho)) -0.1781881E+00 Diamond 0.1666102E+01 Metallicity 0.4996046E+01 Ellipticity 0.2427877E-01 Gb(Abramov) 0.2671648E+00 Vb(Abramov) -0.3561414E+00 Hb(Abramov) -0.8897664E-01 Ex_ueg -0.6902610E-01 Ec_ueg -0.9672827E-02 Delta_ex -0.7883263E-01 Delta_ec 0.1752892E-01 Delta_et -0.2369070E+00 Pxc 0.7136084E+01 Qxc -0.4497289E+01 3,-1 105 3 -1 -0.289578 -2.905499 1.891236 Rho 0.1861440E+00 |GRAD(Rho)| 0.5306942E-15 GRAD(Rho)x -0.4537928E-15 GRAD(Rho)y -0.1816716E-15 GRAD(Rho)z -0.2066489E-15 Laplacian 0.7122245E+00 (-1/4)Del**2(Rho)) -0.1780561E+00 Diamond 0.1881911E+01 Metallicity 0.5871443E+01 Ellipticity 0.5609430E-01 Gb(Abramov) 0.2929451E+00 Vb(Abramov) -0.4078342E+00 Hb(Abramov) -0.1148890E+00 Ex_ueg -0.7849655E-01 Ec_ueg -0.1079616E-01 Delta_ex -0.8080042E-01 Delta_ec 0.1724718E-01 Delta_et -0.2360595E+00 Pxc 0.7270782E+01 Qxc -0.4684849E+01 3,-1 106 3 -1 0.033159 3.713843 0.053848 Rho 0.1334258E+00 |GRAD(Rho)| 0.9062083E-12 GRAD(Rho)x 0.7056774E-12 GRAD(Rho)y 0.4094341E-13 GRAD(Rho)z 0.5670595E-12 Laplacian 0.5665281E+00 (-1/4)Del**2(Rho)) -0.1416320E+00 Diamond 0.1015792E+01 Metallicity 0.4237645E+01 Ellipticity 0.3389556E-01 Gb(Abramov) 0.1944524E+00 Vb(Abramov) -0.2472727E+00 Hb(Abramov) -0.5282035E-01 Ex_ueg -0.5035446E-01 Ec_ueg -0.7391123E-02 Delta_ex -0.5934076E-01 Delta_ec 0.1517308E-01 Delta_et -0.1992336E+00 Pxc 0.6812830E+01 Qxc -0.3910923E+01 3,-1 107 3 -1 -1.085706 -1.445343 0.426417 Rho 0.5000212E-01 |GRAD(Rho)| 0.2981097E-16 GRAD(Rho)x -0.2106825E-16 GRAD(Rho)y -0.1476802E-16 GRAD(Rho)z -0.1505749E-16 Laplacian 0.1860137E+00 (-1/4)Del**2(Rho)) -0.4650342E-01 Diamond 0.9518091E-01 Metallicity 0.2514099E+01 Ellipticity 0.2469503E-01 Gb(Abramov) 0.5048798E-01 Vb(Abramov) -0.5447254E-01 Hb(Abramov) -0.3984560E-02 Ex_ueg -0.1360514E-01 Ec_ueg -0.2414991E-02 Delta_ex -0.1534934E-01 Delta_ec 0.5610185E-02 Delta_et -0.5917821E-01 Pxc 0.5633618E+01 Qxc -0.2735977E+01 3,-1 108 3 -1 1.145585 0.681635 4.023772 Rho 0.1624848E+00 |GRAD(Rho)| 0.1911891E-15 GRAD(Rho)x 0.7193681E-16 GRAD(Rho)y 0.7453890E-17 GRAD(Rho)z 0.1769825E-15 Laplacian 0.6418384E+00 (-1/4)Del**2(Rho)) -0.1604596E+00 Diamond 0.1461493E+01 Metallicity 0.5194481E+01 Ellipticity 0.1325336E+00 Gb(Abramov) 0.2458904E+00 Vb(Abramov) -0.3313213E+00 Hb(Abramov) -0.8543085E-01 Ex_ueg -0.6548404E-01 Ec_ueg -0.9247454E-02 Delta_ex -0.7056885E-01 Delta_ec 0.1643603E-01 Delta_et -0.2223480E+00 Pxc 0.7081304E+01 Qxc -0.4293545E+01 3,-1 109 3 -1 1.130766 0.323007 -2.264103 Rho 0.1413958E+00 |GRAD(Rho)| 0.2732560E-15 GRAD(Rho)x 0.4766530E-16 GRAD(Rho)y -0.2587177E-15 GRAD(Rho)z -0.7390532E-16 Laplacian 0.5977748E+00 (-1/4)Del**2(Rho)) -0.1494437E+00 Diamond 0.1139130E+01 Metallicity 0.4423877E+01 Ellipticity 0.1765929E-01 Gb(Abramov) 0.2098159E+00 Vb(Abramov) -0.2701881E+00 Hb(Abramov) -0.6037219E-01 Ex_ueg -0.5440436E-01 Ec_ueg -0.7895017E-02 Delta_ex -0.6338905E-01 Delta_ec 0.1559542E-01 Delta_et -0.2062821E+00 Pxc 0.6890975E+01 Qxc -0.4064593E+01 3,-1 110 3 -1 3.456875 1.671294 0.640829 Rho 0.9333323E-01 |GRAD(Rho)| 0.1213881E-15 GRAD(Rho)x 0.2248671E-16 GRAD(Rho)y 0.6276853E-16 GRAD(Rho)z 0.1014373E-15 Laplacian 0.3786150E+00 (-1/4)Del**2(Rho)) -0.9465375E-01 Diamond 0.4349555E+00 Metallicity 0.3495231E+01 Ellipticity 0.2850615E-01 Gb(Abramov) 0.1182419E+00 Vb(Abramov) -0.1418301E+00 Hb(Abramov) -0.2358820E-01 Ex_ueg -0.3126800E-01 Ec_ueg -0.4923004E-02 Delta_ex -0.3634347E-01 Delta_ec 0.1077452E-01 Delta_et -0.1320439E+00 Pxc 0.6351407E+01 Qxc -0.3373094E+01 3,-1 111 3 -1 2.508075 4.253763 2.014724 Rho 0.2576274E+00 |GRAD(Rho)| 0.6818384E-15 GRAD(Rho)x -0.5849271E-16 GRAD(Rho)y -0.6661338E-15 GRAD(Rho)z -0.1332213E-15 Laplacian 0.9278261E+00 (-1/4)Del**2(Rho)) -0.2319565E+00 Diamond 0.3560334E+01 Metallicity 0.7746994E+01 Ellipticity 0.5749213E-02 Gb(Abramov) 0.4541320E+00 Vb(Abramov) -0.6763075E+00 Hb(Abramov) -0.2221755E+00 Ex_ueg -0.1210713E+00 Ec_ueg -0.1566615E-01 Delta_ex -0.1141381E+00 Delta_ec 0.1994654E-01 Delta_et -0.2762080E+00 Pxc 0.7728210E+01 Qxc -0.5722201E+01 3,-1 112 3 -1 3.058270 -0.254640 0.085579 Rho 0.1882292E+00 |GRAD(Rho)| 0.8005364E-16 GRAD(Rho)x -0.5786929E-16 GRAD(Rho)y -0.5030698E-16 GRAD(Rho)z 0.2299864E-16 Laplacian 0.7887488E+00 (-1/4)Del**2(Rho)) -0.1971872E+00 Diamond 0.2078584E+01 Metallicity 0.5401149E+01 Ellipticity 0.3100801E-01 Gb(Abramov) 0.3089644E+00 Vb(Abramov) -0.4207416E+00 Hb(Abramov) -0.1117772E+00 Ex_ueg -0.7967115E-01 Ec_ueg -0.1093420E-01 Delta_ex -0.8948671E-01 Delta_ec 0.1860232E-01 Delta_et -0.2535025E+00 Pxc 0.7286418E+01 Qxc -0.4810515E+01 3,-1 113 3 -1 0.377824 -2.456646 -1.135996 Rho 0.2147945E+00 |GRAD(Rho)| 0.2608377E-15 GRAD(Rho)x 0.2512639E-15 GRAD(Rho)y -0.6345293E-16 GRAD(Rho)z 0.2960550E-16 Laplacian 0.8065878E+00 (-1/4)Del**2(Rho)) -0.2016470E+00 Diamond 0.2505573E+01 Metallicity 0.6581629E+01 Ellipticity 0.5758955E-01 Gb(Abramov) 0.3556256E+00 Vb(Abramov) -0.5096042E+00 Hb(Abramov) -0.1539786E+00 Ex_ueg -0.9500561E-01 Ec_ueg -0.1271416E-01 Delta_ex -0.9474403E-01 Delta_ec 0.1850247E-01 Delta_et -0.2553130E+00 Pxc 0.7472426E+01 Qxc -0.5120616E+01 3,-1 114 3 -1 1.203636 -1.292566 -1.654004 Rho 0.1548466E+00 |GRAD(Rho)| 0.7214167E-09 GRAD(Rho)x -0.5668241E-10 GRAD(Rho)y 0.5979371E-09 GRAD(Rho)z -0.3996253E-09 Laplacian 0.6519461E+00 (-1/4)Del**2(Rho)) -0.1629865E+00 Diamond 0.1384287E+01 Metallicity 0.4719591E+01 Ellipticity 0.1642537E-01 Gb(Abramov) 0.2368627E+00 Vb(Abramov) -0.3107388E+00 Hb(Abramov) -0.7387613E-01 Ex_ueg -0.6141212E-01 Ec_ueg -0.8754487E-02 Delta_ex -0.7067500E-01 Delta_ec 0.1660976E-01 Delta_et -0.2225504E+00 Pxc 0.7014931E+01 Qxc -0.4255029E+01 3,-1 115 3 -1 4.335416 0.534678 0.112279 Rho 0.2569714E+00 |GRAD(Rho)| 0.2750845E-13 GRAD(Rho)x 0.1977455E-13 GRAD(Rho)y 0.1251464E-13 GRAD(Rho)z -0.1445911E-13 Laplacian 0.9220651E+00 (-1/4)Del**2(Rho)) -0.2305163E+00 Diamond 0.3530007E+01 Metallicity 0.7762343E+01 Ellipticity 0.2838203E-02 Gb(Abramov) 0.4519019E+00 Vb(Abramov) -0.6732876E+00 Hb(Abramov) -0.2213856E+00 Ex_ueg -0.1206604E+00 Ec_ueg -0.1562018E-01 Delta_ex -0.1133660E+00 Delta_ec 0.1986107E-01 Delta_et -0.2751266E+00 Pxc 0.7724649E+01 Qxc -0.5707953E+01 3,-1 116 3 -1 -1.415454 0.946059 -2.688725 Rho 0.1963511E+00 |GRAD(Rho)| 0.1131132E-13 GRAD(Rho)x -0.9340890E-14 GRAD(Rho)y 0.4685295E-15 GRAD(Rho)z 0.6361936E-14 Laplacian 0.7418051E+00 (-1/4)Del**2(Rho)) -0.1854513E+00 Diamond 0.2096469E+01 Metallicity 0.6161866E+01 Ellipticity 0.5126137E-01 Gb(Abramov) 0.3140885E+00 Vb(Abramov) -0.4427257E+00 Hb(Abramov) -0.1286372E+00 Ex_ueg -0.8428744E-01 Ec_ueg -0.1147420E-01 Delta_ex -0.8534727E-01 Delta_ec 0.1779039E-01 Delta_et -0.2450123E+00 Pxc 0.7345821E+01 Qxc -0.4797379E+01 3,-1 117 3 -1 -0.577952 2.455123 -0.496954 Rho 0.5185417E-01 |GRAD(Rho)| 0.6273204E-16 GRAD(Rho)x -0.8428931E-17 GRAD(Rho)y -0.6210784E-16 GRAD(Rho)z -0.2622467E-17 Laplacian 0.1971610E+00 (-1/4)Del**2(Rho)) -0.4929026E-01 Diamond 0.1031131E+00 Metallicity 0.2520180E+01 Ellipticity 0.2353320E-01 Gb(Abramov) 0.5356356E-01 Vb(Abramov) -0.5783686E-01 Hb(Abramov) -0.4273302E-02 Ex_ueg -0.1428116E-01 Ec_ueg -0.2517619E-02 Delta_ex -0.1630026E-01 Delta_ec 0.5733348E-02 Delta_et -0.6098868E-01 Pxc 0.5672484E+01 Qxc -0.2843062E+01 3,-1 118 3 -1 -0.125828 3.336210 -1.356554 Rho 0.1283189E+00 |GRAD(Rho)| 0.3454851E-15 GRAD(Rho)x 0.2429290E-15 GRAD(Rho)y 0.3841464E-16 GRAD(Rho)z 0.2426309E-15 Laplacian 0.5150182E+00 (-1/4)Del**2(Rho)) -0.1287546E+00 Diamond 0.8708310E+00 Metallicity 0.4367920E+01 Ellipticity 0.3285753E-01 Gb(Abramov) 0.1795680E+00 Vb(Abramov) -0.2303814E+00 Hb(Abramov) -0.5081342E-01 Ex_ueg -0.4780122E-01 Ec_ueg -0.7070418E-02 Delta_ex -0.5331622E-01 Delta_ec 0.1369587E-01 Delta_et -0.1782694E+00 Pxc 0.6760735E+01 Qxc -0.3892868E+01 3,-1 119 3 -1 0.366133 0.803365 1.150473 Rho 0.1823825E+00 |GRAD(Rho)| 0.2584750E-15 GRAD(Rho)x -0.2348322E-15 GRAD(Rho)y -0.2845163E-16 GRAD(Rho)z 0.1041809E-15 Laplacian 0.5411514E+00 (-1/4)Del**2(Rho)) -0.1352879E+00 Diamond 0.1546717E+01 Metallicity 0.7469065E+01 Ellipticity 0.1377602E-01 Gb(Abramov) 0.2586042E+00 Vb(Abramov) -0.3819205E+00 Hb(Abramov) -0.1233163E+00 Ex_ueg -0.7638872E-01 Ec_ueg -0.1054778E-01 Delta_ex -0.6224012E-01 Delta_ec 0.1525116E-01 Delta_et -0.2145538E+00 Pxc 0.7242163E+01 Qxc -0.4081009E+01 3,-1 120 3 -1 2.792015 0.390363 2.847772 Rho 0.1242194E+00 |GRAD(Rho)| 0.3357622E-15 GRAD(Rho)x -0.1760880E-15 GRAD(Rho)y 0.1289438E-16 GRAD(Rho)z 0.2855924E-15 Laplacian 0.5008418E+00 (-1/4)Del**2(Rho)) -0.1252104E+00 Diamond 0.8135586E+00 Metallicity 0.4254953E+01 Ellipticity 0.3484259E-01 Gb(Abramov) 0.1722677E+00 Vb(Abramov) -0.2193250E+00 Hb(Abramov) -0.4705728E-01 Ex_ueg -0.4577596E-01 Ec_ueg -0.6814236E-02 Delta_ex -0.5143535E-01 Delta_ec 0.1340094E-01 Delta_et -0.1734432E+00 Pxc 0.6717694E+01 Qxc -0.3838191E+01 3,-1 121 3 -1 3.457862 0.449038 1.370560 Rho 0.1611214E+00 |GRAD(Rho)| 0.1434947E-12 GRAD(Rho)x 0.6069189E-14 GRAD(Rho)y 0.5175073E-14 GRAD(Rho)z -0.1432728E-12 Laplacian 0.6199031E+00 (-1/4)Del**2(Rho)) -0.1549758E+00 Diamond 0.1381704E+01 Metallicity 0.5303282E+01 Ellipticity 0.3257983E-01 Gb(Abramov) 0.2402972E+00 Vb(Abramov) -0.3256187E+00 Hb(Abramov) -0.8532145E-01 Ex_ueg -0.6475242E-01 Ec_ueg -0.9159203E-02 Delta_ex -0.6787397E-01 Delta_ec 0.1565521E-01 Delta_et -0.2109196E+00 Pxc 0.7069657E+01 Qxc -0.4335552E+01 3,-1 122 3 -1 0.759579 2.263789 -2.198259 Rho 0.1556104E+00 |GRAD(Rho)| 0.7579865E-13 GRAD(Rho)x 0.3416713E-13 GRAD(Rho)y -0.6547191E-13 GRAD(Rho)z -0.1707256E-13 Laplacian 0.6070514E+00 (-1/4)Del**2(Rho)) -0.1517628E+00 Diamond 0.1294469E+01 Metallicity 0.5110368E+01 Ellipticity 0.3284710E-01 Gb(Abramov) 0.2304359E+00 Vb(Abramov) -0.3091089E+00 Hb(Abramov) -0.7867305E-01 Ex_ueg -0.6181634E-01 Ec_ueg -0.8803624E-02 Delta_ex -0.6586772E-01 Delta_ec 0.1541089E-01 Delta_et -0.2065387E+00 Pxc 0.7021693E+01 Qxc -0.4274103E+01 3,-1 123 3 -1 1.571665 1.458122 -3.217152 Rho 0.2579125E+00 |GRAD(Rho)| 0.3294028E-15 GRAD(Rho)x -0.2014990E-15 GRAD(Rho)y -0.5149960E-17 GRAD(Rho)z 0.2605338E-15 Laplacian 0.9289900E+00 (-1/4)Del**2(Rho)) -0.2322475E+00 Diamond 0.3568416E+01 Metallicity 0.7751565E+01 Ellipticity 0.4624415E-02 Gb(Abramov) 0.4548786E+00 Vb(Abramov) -0.6775096E+00 Hb(Abramov) -0.2226311E+00 Ex_ueg -0.1212499E+00 Ec_ueg -0.1568613E-01 Delta_ex -0.1143091E+00 Delta_ec 0.1995495E-01 Delta_et -0.2762801E+00 Pxc 0.7729754E+01 Qxc -0.5728360E+01 3,-1 124 3 -1 2.958541 1.036360 -0.449554 Rho 0.1268241E+00 |GRAD(Rho)| 0.3786244E-15 GRAD(Rho)x 0.1035955E-15 GRAD(Rho)y -0.3268870E-16 GRAD(Rho)z 0.3627063E-15 Laplacian 0.5269802E+00 (-1/4)Del**2(Rho)) -0.1317450E+00 Diamond 0.8864416E+00 Metallicity 0.4186217E+01 Ellipticity 0.3181465E-01 Gb(Abramov) 0.1797489E+00 Vb(Abramov) -0.2277528E+00 Hb(Abramov) -0.4800389E-01 Ex_ueg -0.4706023E-01 Ec_ueg -0.6976877E-02 Delta_ex -0.5449910E-01 Delta_ec 0.1422737E-01 Delta_et -0.1851357E+00 Pxc 0.6745171E+01 Qxc -0.3830580E+01 3,-1 125 3 -1 1.666982 2.217923 1.610917 Rho 0.3505277E-01 |GRAD(Rho)| 0.6012345E-16 GRAD(Rho)x 0.1289062E-16 GRAD(Rho)y 0.5841393E-16 GRAD(Rho)z 0.6039318E-17 Laplacian 0.1311095E+00 (-1/4)Del**2(Rho)) -0.3277737E-01 Diamond 0.3886830E-01 Metallicity 0.1973254E+01 Ellipticity 0.9343706E-01 Gb(Abramov) 0.3263126E-01 Vb(Abramov) -0.3248515E-01 Hb(Abramov) 0.1461117E-03 Ex_ueg -0.8472564E-02 Ec_ueg -0.1607060E-02 Delta_ex -0.9732200E-02 Delta_ec 0.3651519E-02 Delta_et -0.3500221E-01 Pxc 0.5272088E+01 Qxc -0.2665247E+01 3,-1 126 3 -1 -2.215646 1.924534 -1.848064 Rho 0.1717336E+00 |GRAD(Rho)| 0.3886937E-15 GRAD(Rho)x 0.7847040E-16 GRAD(Rho)y -0.3154486E-15 GRAD(Rho)z -0.2131135E-15 Laplacian 0.6716154E+00 (-1/4)Del**2(Rho)) -0.1679038E+00 Diamond 0.1609438E+01 Metallicity 0.5443999E+01 Ellipticity 0.4730622E-01 Gb(Abramov) 0.2642806E+00 Vb(Abramov) -0.3606574E+00 Hb(Abramov) -0.9637677E-01 Ex_ueg -0.7050049E-01 Ec_ueg -0.9849003E-02 Delta_ex -0.7465521E-01 Delta_ec 0.1658812E-01 Delta_et -0.2249909E+00 Pxc 0.7158135E+01 Qxc -0.4500522E+01 3,-1 127 3 -1 -2.306793 4.254820 1.078789 Rho 0.3306740E+00 |GRAD(Rho)| 0.9614028E-15 GRAD(Rho)x -0.3978975E-15 GRAD(Rho)y 0.8010958E-15 GRAD(Rho)z 0.3524462E-15 Laplacian -0.1776823E+01 (-1/4)Del**2(Rho)) 0.4442059E+00 Diamond 0.6334496E+01 Metallicity -0.6132474E+01 Ellipticity 0.4201585E-02 Gb(Abramov) 0.1578763E+00 Vb(Abramov) -0.7599584E+00 Hb(Abramov) -0.6020821E+00 Ex_ueg -0.1688827E+00 Ec_ueg -0.2093315E-01 Delta_ex 0.1796657E+00 Delta_ec 0.6122162E-01 Delta_et -0.1475838E+01 Pxc 0.8067717E+01 Qxc 0.2934678E+01 3,-1 128 3 -1 -0.153075 -0.012511 0.817291 Rho 0.1820494E+00 |GRAD(Rho)| 0.1773588E-11 GRAD(Rho)x -0.1938859E-12 GRAD(Rho)y 0.1708658E-11 GRAD(Rho)z 0.4341801E-12 Laplacian 0.5323593E+00 (-1/4)Del**2(Rho)) -0.1330898E+00 Diamond 0.1517433E+01 Metallicity 0.7569327E+01 Ellipticity 0.1084371E-01 Gb(Abramov) 0.2566266E+00 Vb(Abramov) -0.3801634E+00 Hb(Abramov) -0.1235368E+00 Ex_ueg -0.7620279E-01 Ec_ueg -0.1052582E-01 Delta_ex -0.6119526E-01 Delta_ec 0.1499887E-01 Delta_et -0.2109193E+00 Pxc 0.7239603E+01 Qxc -0.4079992E+01 3,-1 129 3 -1 0.324958 0.858839 5.143690 Rho 0.3307087E+00 |GRAD(Rho)| 0.1243890E-12 GRAD(Rho)x 0.1217257E-12 GRAD(Rho)y 0.8329511E-14 GRAD(Rho)z -0.2420956E-13 Laplacian -0.1782594E+01 (-1/4)Del**2(Rho)) 0.4456485E+00 Diamond 0.6351735E+01 Metallicity -0.6113690E+01 Ellipticity 0.4297135E-02 Gb(Abramov) 0.1569938E+00 Vb(Abramov) -0.7596361E+00 Hb(Abramov) -0.6026423E+00 Ex_ueg -0.1689063E+00 Ec_ueg -0.2093572E-01 Delta_ex 0.1802709E+00 Delta_ec 0.6139486E-01 Delta_et -0.1480174E+01 Pxc 0.8067854E+01 Qxc 0.2936254E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 101 76 70 105 68 97 117 100 106 93 92 118 102 115 112 124 121 110 107 46 88 52 98 123 64 109 104 60 122 111 125 94 85 86 96 108 81 103 120 95 48 71 114 75 113 72 44 89 99 116 126 128 56 55 47 59 58 119 129 127 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 2.495901 1.885924 1.818808 1.838065 1.719020 1.720030 2.369512 1.897650 1.953036 1.708840 1.997640 1.986529 2.504419 1.718481 1.822880 1.978020 1.896628 2.105445 2.368253 1.991915 1.719701 2.372226 2.057217 1.717026 2.470890 1.933778 1.863148 2.073970 1.910017 1.716921 2.535470 1.878803 1.863430 1.803145 2.345265 1.894730 1.944216 2.006487 1.998543 1.709420 2.477601 1.724231 1.896001 2.077936 1.787322 2.060888 2.501644 1.854168 1.719414 1.816982 1.867823 1.605906 2.973870 2.972396 3.049267 1.483496 1.602073 1.603726 0.980591 0.980645 2.497106 1.886083 1.819226 1.838525 1.719031 1.720063 2.370910 1.898695 1.953244 1.708857 1.998578 1.987338 2.505253 1.718488 1.823339 1.978308 1.897193 2.106503 2.369479 1.992283 1.719732 2.372943 2.058313 1.717033 2.471879 1.934145 1.863629 2.074968 1.910627 1.716936 2.536581 1.878963 1.863916 1.803455 2.346605 1.895830 1.944420 2.007436 1.999192 1.709442 2.478630 1.724244 1.896409 2.078214 1.787639 2.061748 2.502656 1.854330 1.719425 1.817373 1.868290 1.605980 2.980326 2.979019 3.101063 1.483497 1.602122 1.603774 0.980847 0.980902 29 25 23 23 25 21 27 25 23 21 23 25 29 21 22 23 23 25 27 26 23 29 25 22 29 26 24 25 23 23 29 23 23 22 27 25 23 27 23 24 30 22 23 25 22 25 29 22 21 23 25 21 33 33 33 20 21 22 20 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W Mo W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.5615 -0.6445 2.5603 2.5228 2.2411 2.5372 2.5780 -0.7020 -0.7092 2.5649 2.4799 2.5734 -1.0713 -0.8176 -1.0819 -1.0765 -0.6758 -0.9668 -0.7265 -0.9578 -0.7087 -0.9266 -0.6800 -0.9877 -0.9848 -0.6757 -0.9418 -0.6181 -0.8689 -0.7168 -0.9142 -0.9460 -0.9191 -0.9483 -0.9533 2.1391 -0.6742 -0.8990 -0.9266 -0.9522 -0.7133 0.3137 0.3130 2.0660 1.9873 2.1009 2.0860 2.0220 2.0847 2.0621 1.9804 1.9816 2.1008 2.0969 2.0597 1.8985 1.9221 1.8939 1.8943 1.8870 1.9332 1.9756 1.9349 1.9796 1.9428 1.8873 1.9298 1.9303 1.9840 1.9382 1.9865 1.9625 1.9800 1.9566 1.9496 1.9560 1.9500 1.9488 2.5553 1.9839 1.9592 1.9511 1.9484 1.9809 0.5875 0.5885 6.0812 4.6215 6.0958 6.0820 6.0814 6.0801 6.0721 4.6816 4.6873 6.0945 6.0838 6.0744 5.1346 4.8510 5.1501 5.1447 4.7554 5.0057 4.7122 4.9908 4.6893 4.9511 4.7592 5.0290 5.0256 4.6496 4.9706 4.5952 4.8730 4.6969 4.9189 4.9605 4.9239 4.9624 4.9714 7.4818 4.6483 4.9004 4.9412 4.9713 4.6924 0.0988 0.0985 3.2641 0.0357 3.2142 3.2808 3.6555 3.2692 3.2608 0.0400 0.0403 3.2109 3.3112 3.2652 0.0382 0.0444 0.0379 0.0375 0.0334 0.0279 0.0387 0.0321 0.0397 0.0326 0.0335 0.0289 0.0289 0.0421 0.0330 0.0364 0.0334 0.0399 0.0387 0.0359 0.0392 0.0359 0.0331 0.8238 0.0420 0.0394 0.0344 0.0326 0.0400 0.0000 0.0000 14.0272 0.0000 14.0287 14.0284 0.0000 14.0288 14.0271 0.0000 0.0000 14.0288 14.0282 14.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 W O W W Mo W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.486433 -0.913537 2.555736 2.513019 3.127333 2.527336 2.490572 -0.719749 -0.725168 2.557484 2.500532 2.488107 -1.091624 -0.895745 -1.051145 -1.049364 -0.512045 -1.053687 -0.750258 -0.930310 -0.727567 -0.908901 -0.515149 -0.940438 -0.938400 -0.685333 -0.917218 -0.900793 -0.921543 -0.734740 -0.871510 -0.894716 -0.872589 -0.895453 -0.912038 1.970794 -0.684247 -0.860148 -0.989681 -0.910968 -0.729960 0.142385 0.144293 1.965020 -0.669634 1.973046 1.954082 2.339220 1.959840 1.967976 -0.590050 -0.587181 1.973114 1.947373 1.973118 -0.868169 -0.794804 -0.803428 -0.798670 -0.680966 -0.806357 -0.620041 -0.692282 -0.595564 -0.692733 -0.684309 -0.683232 -0.685672 -0.551351 -0.690848 -0.661934 -0.779212 -0.594507 -0.711092 -0.705283 -0.708074 -0.705346 -0.725989 1.563614 -0.550552 -0.705513 -0.795082 -0.725338 -0.588797 0.417077 0.418527 2.061061 -0.659718 2.092066 2.036068 2.429380 2.047865 2.076081 -0.556440 -0.575419 2.125634 2.030806 2.085716 -0.898147 -0.778813 -0.844528 -0.838560 -0.707033 -0.903280 -0.592156 -0.776175 -0.565452 -0.763628 -0.631501 -0.811187 -0.799151 -0.534574 -0.760129 -0.664867 -0.811160 -0.587815 -0.741213 -0.782070 -0.734543 -0.779596 -0.788112 1.569692 -0.544635 -0.728882 -0.855123 -0.790005 -0.571294 0.381816 0.439022 -4.74135609 6.99771326 7.29202875 11.16342831 -20.96299479 -22.03167084 -5.12441191 -1.14470765 12.78984480 22.10770245 -318.3386 311.3506 -50.6850 -293.5684 -2.6486 -353.8901 Mar19-2024 15:08:15 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 0 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Mar19-2024 15:08:16 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar19-2024 15:08:17 Nodes: 1 Procs: 1 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar19-2024 15:08:18 Nodes: 1 Procs: 1 Mar19-2024 15:08:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar19-2024 15:08:19 Nodes: 1 Procs: 1 Mar19-2024 15:08:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar19-2024 15:08:22 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -12.66157500 -12.83064971 -12.91322869 -12.94547452 -12.97226384 -12.97883550 -12.98486233 -12.99544935 -12.99777411 -12.99816602 -12.96603914 -12.99053393 -13.00296363 -13.00378488 -13.00409252 -13.00430643 -13.00442272 -13.00460970 -13.00474941 -13.00486955 -13.00493142 -13.00500562 -13.00506305 -13.00512086 -13.00514613 -13.00516181 -13.00517046 -13.00517727 -13.00518704 -13.00519516 -13.00520383 -13.00521276 -13.00522047 GEOMETRY CONVERGED