ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.38 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 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 0.62 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.03 0.74 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 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 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 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:49 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 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 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Apr16-2024 20:52:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:52:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2090.726899999998 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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 -7.616 -7.541 -7.508 -7.478 -7.412 -7.348 -7.293 -7.151 -7.097 -6.782 -4.378 -4.169 -3.879 -3.637 -3.466 -3.426 -3.325 -3.207 -3.138 -3.105 A A A A A A A A A A A A A A A A A A A A 0.00000000061230 0.00046580876063 0.00031441338397 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 14 1 1 0.567467 -2.674799 2.092830 -0.695772 3.618545 -0.662231 3.473847 0.643285 0.345657 1.108062 1.247098 -2.393075 2.147864 3.416180 1.814752 2.064708 0.489223 3.490693 1.316738 -2.286998 -1.169104 -2.275849 1.027642 -2.096076 -2.470015 -2.774896 -0.142054 1.880353 1.502307 -3.914575 2.667978 4.985658 2.299679 0.203120 -1.147954 0.340257 -1.467588 0.254814 1.610366 -0.367591 1.313375 -0.614744 1.224405 1.135552 1.482129 0.269618 0.711342 4.119629 -2.733748 -0.165802 -0.768066 2.700762 -3.071444 -1.887343 1.267942 -0.618684 -2.182715 5.127713 0.626281 -0.154907 2.900021 -0.987194 -0.059775 -1.768767 3.256820 0.890909 1.570107 -1.335387 2.903997 0.829626 3.803635 0.533947 -1.023646 5.268898 -1.005827 2.523661 1.473921 -1.160312 -3.968479 -1.324357 1.682446 -0.026726 -3.061203 -1.948220 -3.575036 0.889430 -3.227520 -0.770235 0.799619 -3.134710 2.224780 2.469969 3.438344 1.309696 -3.381796 0.540994 -2.249444 2.836853 -1.705106 3.579307 0.391253 2.260900 2.890954 0.170563 4.963404 3.547887 2.741607 0.929309 -1.244727 -2.409742 2.217681 0.445587 3.100905 -2.125648 0.785262 -4.002020 3.180623 -2.446885 -1.364439 0.874716 -0.085763 0.435912 0.757482 -2.210203 4.047337 1.267027 0.133105 0.546491 5.075933 1 3 -3 0.567467 -2.674799 2.092830 Rho 0.4361415E+07 3,-3 2 3 -3 -0.695772 3.618545 -0.662231 Rho 0.4361414E+07 3,-3 3 3 -3 3.473847 0.643285 0.345657 Rho 0.4361414E+07 3,-3 4 3 -3 1.108062 1.247098 -2.393075 Rho 0.4361414E+07 3,-3 5 3 -3 2.147864 3.416180 1.814752 Rho 0.4361416E+07 3,-3 6 3 -3 2.064708 0.489223 3.490693 Rho 0.4361414E+07 3,-3 7 3 -3 1.316738 -2.286998 -1.169104 Rho 0.4361414E+07 3,-3 8 3 -3 -2.275849 1.027642 -2.096076 Rho 0.4361415E+07 3,-3 9 3 -3 -2.470015 -2.774896 -0.142054 Rho 0.3194987E+03 3,-3 10 3 -3 1.880353 1.502307 -3.914575 Rho 0.3194183E+03 3,-3 11 3 -3 2.667978 4.985658 2.299679 Rho 0.3194131E+03 3,-3 12 3 -3 0.203120 -1.147954 0.340257 Rho 0.3186876E+03 3,-3 13 3 -3 -1.467588 0.254814 1.610366 Rho 0.3189013E+03 3,-3 14 3 -3 -0.367591 1.313375 -0.614744 Rho 0.3186651E+03 3,-3 15 3 -3 1.224405 1.135552 1.482129 Rho 0.3186851E+03 3,-3 16 3 -3 0.269618 0.711342 4.119629 Rho 0.3187663E+03 3,-3 17 3 -3 -2.733748 -0.165802 -0.768066 Rho 0.3188955E+03 3,-3 18 3 -3 2.700762 -3.071444 -1.887343 Rho 0.3193236E+03 3,-3 19 3 -3 1.267942 -0.618684 -2.182715 Rho 0.3188536E+03 3,-3 20 3 -3 5.127713 0.626281 -0.154907 Rho 0.3193894E+03 3,-3 21 3 -3 2.900021 -0.987194 -0.059775 Rho 0.3191530E+03 3,-3 22 3 -3 -1.768767 3.256820 0.890909 Rho 0.3187701E+03 3,-3 23 3 -3 1.570107 -1.335387 2.903997 Rho 0.3188147E+03 3,-3 24 3 -3 0.829626 3.803635 0.533947 Rho 0.3188078E+03 3,-3 25 3 -3 -1.023646 5.268898 -1.005827 Rho 0.3194510E+03 3,-3 26 3 -3 2.523661 1.473921 -1.160312 Rho 0.3188672E+03 3,-3 27 3 -3 -3.968479 -1.324357 1.682446 Rho 0.3195068E+03 3,-3 28 3 -3 -0.026726 -3.061203 -1.948220 Rho 0.3193714E+03 3,-3 29 3 -3 -3.575036 0.889430 -3.227520 Rho 0.3193874E+03 3,-3 30 3 -3 -0.770235 0.799619 -3.134710 Rho 0.3190243E+03 3,-3 31 3 -3 2.224780 2.469969 3.438344 Rho 0.3189838E+03 3,-3 32 3 -3 1.309696 -3.381796 0.540994 Rho 0.3189868E+03 3,-3 33 3 -3 -2.249444 2.836853 -1.705106 Rho 0.3190105E+03 3,-3 34 3 -3 3.579307 0.391253 2.260900 Rho 0.3189848E+03 3,-3 35 3 -3 2.890954 0.170563 4.963404 Rho 0.3194554E+03 3,-3 36 3 -3 3.547887 2.741607 0.929309 Rho 0.3191474E+03 3,-3 37 3 -3 -1.244727 -2.409742 2.217681 Rho 0.3190271E+03 3,-3 38 3 -3 0.445587 3.100905 -2.125648 Rho 0.3190107E+03 3,-3 39 3 -3 0.785262 -4.002020 3.180623 Rho 0.3193936E+03 3,-3 40 3 -3 -2.446885 -1.364439 0.874716 Rho 0.1240642E+06 3,-3 41 3 -3 -0.085763 0.435912 0.757482 Rho 0.1943347E+04 3,-3 42 3 -3 -2.210203 4.047337 1.267027 Rho 0.4566723E+00 3,-3 43 3 -3 0.133105 0.546491 5.075933 Rho 0.4564693E+00 3,-3 44 3 -1 -3.261976 -1.344292 1.307111 Rho 0.2363280E+00 |GRAD(Rho)| 0.6750710E-15 GRAD(Rho)x -0.5909986E-15 GRAD(Rho)y 0.3161296E-16 GRAD(Rho)z 0.3247186E-15 Laplacian 0.8316536E+00 (-1/4)Del**2(Rho)) -0.2079134E+00 Diamond 0.2917510E+01 Metallicity 0.7485071E+01 Ellipticity 0.2003757E-01 Gb(Abramov) 0.3979833E+00 Vb(Abramov) -0.5880533E+00 Hb(Abramov) -0.1900699E+00 Ex_ueg -0.1079125E+00 Ec_ueg -0.1418565E-01 Delta_ex -0.1002416E+00 Delta_ec 0.1874943E-01 Delta_et -0.2608392E+00 Pxc 0.7607164E+01 Qxc -0.5346384E+01 3,-1 45 3 +3 1.394284 0.139360 -0.422358 Rho 0.5301403E-02 |GRAD(Rho)| 0.3015226E-17 GRAD(Rho)x 0.6457651E-18 GRAD(Rho)y 0.2934684E-17 GRAD(Rho)z -0.2494030E-18 Laplacian 0.2057948E-01 (-1/4)Del**2(Rho)) -0.5144870E-02 Diamond 0.1573381E-03 Metallicity 0.5397137E+00 Ellipticity -0.1664446E+00 Gb(Abramov) 0.3892706E-02 Vb(Abramov) -0.2640542E-02 Hb(Abramov) 0.1252164E-02 Ex_ueg -0.6827150E-03 Ec_ueg -0.1599064E-03 Delta_ex -0.7240691E-03 Delta_ec 0.9313713E-04 Delta_et -0.7375758E-03 Pxc 0.4269468E+01 Qxc -0.7774226E+01 3,+3 46 3 +1 0.504962 -0.093327 -0.885505 Rho 0.9696979E-02 |GRAD(Rho)| 0.5678643E-15 GRAD(Rho)x -0.3136642E-15 GRAD(Rho)y 0.4603345E-15 GRAD(Rho)z 0.1103488E-15 Laplacian 0.3929878E-01 (-1/4)Del**2(Rho)) -0.9824695E-02 Diamond 0.1145925E-02 Metallicity 0.7732053E+00 Ellipticity -0.1371023E+01 Gb(Abramov) 0.7815881E-02 Vb(Abramov) -0.5807067E-02 Hb(Abramov) 0.2008814E-02 Ex_ueg -0.1527215E-02 Ec_ueg -0.3543254E-03 Delta_ex -0.1815364E-02 Delta_ec 0.4893266E-03 Delta_et -0.3498603E-02 Pxc 0.4310206E+01 Qxc -0.3709922E+01 3,+1 47 3 -1 -2.580638 -0.731471 0.017726 Rho 0.9772000E-01 |GRAD(Rho)| 0.3938737E-15 GRAD(Rho)x 0.3914478E-16 GRAD(Rho)y -0.1714632E-15 GRAD(Rho)z 0.3524267E-15 Laplacian 0.4076243E+00 (-1/4)Del**2(Rho)) -0.1019061E+00 Diamond 0.4955480E+00 Metallicity 0.3504765E+01 Ellipticity 0.1857160E-01 Gb(Abramov) 0.1274635E+00 Vb(Abramov) -0.1530210E+00 Hb(Abramov) -0.2555744E-01 Ex_ueg -0.3324270E-01 Ec_ueg -0.5187146E-02 Delta_ex -0.3955557E-01 Delta_ec 0.1150277E-01 Delta_et -0.1423224E+00 Pxc 0.6408670E+01 Qxc -0.3438787E+01 3,-1 48 3 +1 1.456726 2.564846 -0.438487 Rho 0.4928225E-02 |GRAD(Rho)| 0.6294005E-14 GRAD(Rho)x 0.5414851E-14 GRAD(Rho)y -0.3203925E-14 GRAD(Rho)z 0.1695789E-15 Laplacian 0.2034975E-01 (-1/4)Del**2(Rho)) -0.5087437E-02 Diamond 0.4214028E-03 Metallicity 0.4832868E+00 Ellipticity -0.1994018E+01 Gb(Abramov) 0.3801407E-02 Vb(Abramov) -0.2515376E-02 Hb(Abramov) 0.1286031E-02 Ex_ueg -0.6194017E-03 Ec_ueg -0.1438253E-03 Delta_ex -0.9672825E-03 Delta_ec 0.5663976E-03 Delta_et -0.3092812E-02 Pxc 0.4306625E+01 Qxc -0.1707780E+01 3,+1 49 3 -1 -1.909559 -0.519280 1.242132 Rho 0.1108009E+00 |GRAD(Rho)| 0.5458945E-13 GRAD(Rho)x -0.6239763E-14 GRAD(Rho)y 0.5369728E-13 GRAD(Rho)z 0.7594467E-14 Laplacian 0.4357214E+00 (-1/4)Del**2(Rho)) -0.1089304E+00 Diamond 0.5930916E+00 Metallicity 0.4042437E+01 Ellipticity 0.2412266E-01 Gb(Abramov) 0.1460109E+00 Vb(Abramov) -0.1830915E+00 Hb(Abramov) -0.3708056E-01 Ex_ueg -0.3930456E-01 Ec_ueg -0.5983854E-02 Delta_ex -0.4319536E-01 Delta_ec 0.1133788E-01 Delta_et -0.1428635E+00 Pxc 0.6568435E+01 Qxc -0.3809826E+01 3,-1 50 3 -1 -1.505129 3.182910 -1.208176 Rho 0.1149705E+00 |GRAD(Rho)| 0.7759916E-15 GRAD(Rho)x 0.4963681E-15 GRAD(Rho)y -0.2927007E-15 GRAD(Rho)z 0.5197191E-15 Laplacian 0.4484231E+00 (-1/4)Del**2(Rho)) -0.1121058E+00 Diamond 0.6681608E+00 Metallicity 0.4177363E+01 Ellipticity 0.3558451E-02 Gb(Abramov) 0.1527883E+00 Vb(Abramov) -0.1934708E+00 Hb(Abramov) -0.4068250E-01 Ex_ueg -0.4128891E-01 Ec_ueg -0.6240510E-02 Delta_ex -0.4527542E-01 Delta_ec 0.1232941E-01 Delta_et -0.1575869E+00 Pxc 0.6616272E+01 Qxc -0.3672149E+01 3,-1 51 3 -1 -1.271220 3.447360 0.162928 Rho 0.1534110E+00 |GRAD(Rho)| 0.6435344E-13 GRAD(Rho)x 0.3990216E-13 GRAD(Rho)y 0.5751936E-14 GRAD(Rho)z -0.5016072E-13 Laplacian 0.5856854E+00 (-1/4)Del**2(Rho)) -0.1464213E+00 Diamond 0.1249120E+01 Metallicity 0.5172610E+01 Ellipticity 0.1246932E+00 Gb(Abramov) 0.2238443E+00 Vb(Abramov) -0.3012673E+00 Hb(Abramov) -0.7742296E-01 Ex_ueg -0.6065414E-01 Ec_ueg -0.8662225E-02 Delta_ex -0.6353370E-01 Delta_ec 0.1529042E-01 Delta_et -0.2053975E+00 Pxc 0.7002144E+01 Qxc -0.4155132E+01 3,-1 52 3 -1 -1.294151 1.163749 -1.321540 Rho 0.4485314E-01 |GRAD(Rho)| 0.2786280E-15 GRAD(Rho)x 0.5335122E-16 GRAD(Rho)y -0.2732267E-15 GRAD(Rho)z 0.1159143E-16 Laplacian 0.1728129E+00 (-1/4)Del**2(Rho)) -0.4320323E-01 Diamond 0.7209408E-01 Metallicity 0.2257833E+01 Ellipticity 0.1824184E-01 Gb(Abramov) 0.4505976E-01 Vb(Abramov) -0.4691630E-01 Hb(Abramov) -0.1856533E-02 Ex_ueg -0.1176997E-01 Ec_ueg -0.2132414E-02 Delta_ex -0.1366889E-01 Delta_ec 0.4843511E-02 Delta_et -0.4957281E-01 Pxc 0.5519554E+01 Qxc -0.2822103E+01 3,-1 53 3 +1 -1.331027 1.784522 0.976406 Rho 0.6630935E-02 |GRAD(Rho)| 0.1885528E-15 GRAD(Rho)x 0.1081405E-15 GRAD(Rho)y -0.9380018E-16 GRAD(Rho)z -0.1227164E-15 Laplacian 0.2772441E-01 (-1/4)Del**2(Rho)) -0.6931102E-02 Diamond 0.8867888E-03 Metallicity 0.5817131E+00 Ellipticity -0.2659142E+01 Gb(Abramov) 0.5292720E-02 Vb(Abramov) -0.3654338E-02 Hb(Abramov) 0.1638382E-02 Ex_ueg -0.9200641E-03 Ec_ueg -0.2177599E-03 Delta_ex -0.1420000E-02 Delta_ec 0.8064553E-03 Delta_et -0.4791846E-02 Pxc 0.4225130E+01 Qxc -0.1760791E+01 3,+1 54 3 +1 -1.280341 2.067663 -1.157226 Rho 0.2749796E-01 |GRAD(Rho)| 0.6922286E-14 GRAD(Rho)x -0.2466945E-14 GRAD(Rho)y 0.5929143E-14 GRAD(Rho)z -0.2584084E-14 Laplacian 0.1024524E+00 (-1/4)Del**2(Rho)) -0.2561310E-01 Diamond 0.1415146E-01 Metallicity 0.1684968E+01 Ellipticity -0.3524541E+01 Gb(Abramov) 0.2426828E-01 Vb(Abramov) -0.2292346E-01 Hb(Abramov) 0.1344823E-02 Ex_ueg -0.6129885E-02 Ec_ueg -0.1215287E-02 Delta_ex -0.6428945E-02 Delta_ec 0.1546229E-02 Delta_et -0.1399893E-01 Pxc 0.5043983E+01 Qxc -0.4157823E+01 3,+1 55 3 +1 -0.925577 -1.557764 1.052845 Rho 0.2025391E-01 |GRAD(Rho)| 0.3384068E-14 GRAD(Rho)x -0.2556513E-14 GRAD(Rho)y -0.1535042E-14 GRAD(Rho)z -0.1599938E-14 Laplacian 0.7456865E-01 (-1/4)Del**2(Rho)) -0.1864216E-01 Diamond 0.5221318E-02 Metallicity 0.1390715E+01 Ellipticity -0.1683752E+01 Gb(Abramov) 0.1674910E-01 Vb(Abramov) -0.1485604E-01 Hb(Abramov) 0.1893064E-02 Ex_ueg -0.4077527E-02 Ec_ueg -0.8528608E-03 Delta_ex -0.4086871E-02 Delta_ec 0.7314402E-03 Delta_et -0.6322336E-02 Pxc 0.4781000E+01 Qxc -0.5587430E+01 3,+1 56 3 -1 -0.657247 0.361031 1.111657 Rho 0.1473166E+00 |GRAD(Rho)| 0.1956147E-14 GRAD(Rho)x -0.1681783E-14 GRAD(Rho)y -0.1575852E-15 GRAD(Rho)z 0.9865520E-15 Laplacian 0.7940488E+00 (-1/4)Del**2(Rho)) -0.1985122E+00 Diamond 0.1876359E+01 Metallicity 0.3566034E+01 Ellipticity 0.2468140E-01 Gb(Abramov) 0.2503250E+00 Vb(Abramov) -0.3021378E+00 Hb(Abramov) -0.5181280E-01 Ex_ueg -0.5746287E-01 Ec_ueg -0.8271959E-02 Delta_ex -0.8797513E-01 Delta_ec 0.2573421E-01 Delta_et -0.3540547E+00 Pxc 0.6946706E+01 Qxc -0.3418607E+01 3,-1 57 3 +1 -0.163449 0.520861 2.635786 Rho 0.6386908E-02 |GRAD(Rho)| 0.1135269E-15 GRAD(Rho)x 0.1061603E-15 GRAD(Rho)y -0.1401104E-16 GRAD(Rho)z 0.3770991E-16 Laplacian 0.2701522E-01 (-1/4)Del**2(Rho)) -0.6753806E-02 Diamond 0.7472327E-03 Metallicity 0.5608186E+00 Ellipticity -0.1932262E+01 Gb(Abramov) 0.5133814E-02 Vb(Abramov) -0.3513822E-02 Hb(Abramov) 0.1619992E-02 Ex_ueg -0.8751973E-03 Ec_ueg -0.2070768E-03 Delta_ex -0.1323261E-02 Delta_ec 0.6969590E-03 Delta_et -0.4133056E-02 Pxc 0.4226437E+01 Qxc -0.1898621E+01 3,+1 58 3 -1 -0.506960 0.459300 2.833289 Rho 0.6739866E-02 |GRAD(Rho)| 0.1420157E-14 GRAD(Rho)x 0.3710851E-15 GRAD(Rho)y 0.1056229E-16 GRAD(Rho)z -0.1370777E-14 Laplacian 0.2765168E-01 (-1/4)Del**2(Rho)) -0.6912920E-02 Diamond 0.1298016E-02 Metallicity 0.5992992E+00 Ellipticity 0.5623821E+00 Gb(Abramov) 0.5299098E-02 Vb(Abramov) -0.3685276E-02 Hb(Abramov) 0.1613822E-02 Ex_ueg -0.9402718E-03 Ec_ueg -0.2225379E-03 Delta_ex -0.1666695E-02 Delta_ec 0.1242913E-02 Delta_et -0.7237590E-02 Pxc 0.4225220E+01 Qxc -0.1340958E+01 3,-1 59 3 -1 -0.202636 0.798392 0.190541 Rho 0.1378984E+00 |GRAD(Rho)| 0.1016651E-11 GRAD(Rho)x 0.1868201E-12 GRAD(Rho)y -0.5284126E-12 GRAD(Rho)z 0.8482080E-12 Laplacian 0.7402708E+00 (-1/4)Del**2(Rho)) -0.1850677E+00 Diamond 0.1656890E+01 Metallicity 0.3426269E+01 Ellipticity 0.3843674E-02 Gb(Abramov) 0.2290604E+00 Vb(Abramov) -0.2730531E+00 Hb(Abramov) -0.4399271E-01 Ex_ueg -0.5261758E-01 Ec_ueg -0.7673399E-02 Delta_ex -0.8123337E-01 Delta_ec 0.2516098E-01 Delta_et -0.3430468E+00 Pxc 0.6857141E+01 Qxc -0.3228545E+01 3,-1 60 3 -1 0.110200 1.016303 -2.759115 Rho 0.1038837E+00 |GRAD(Rho)| 0.3228810E-15 GRAD(Rho)x -0.3094245E-15 GRAD(Rho)y -0.5750507E-16 GRAD(Rho)z -0.7212316E-16 Laplacian 0.4064050E+00 (-1/4)Del**2(Rho)) -0.1016013E+00 Diamond 0.5332780E+00 Metallicity 0.3892538E+01 Ellipticity 0.8822121E-02 Gb(Abramov) 0.1336486E+00 Vb(Abramov) -0.1656960E+00 Hb(Abramov) -0.3204737E-01 Ex_ueg -0.3606739E-01 Ec_ueg -0.5560905E-02 Delta_ex -0.4002505E-01 Delta_ec 0.1135494E-01 Delta_et -0.1422631E+00 Pxc 0.6485885E+01 Qxc -0.3524900E+01 3,-1 61 3 +1 -0.523040 1.081553 -1.866042 Rho 0.2887271E-01 |GRAD(Rho)| 0.2832167E-10 GRAD(Rho)x 0.2786974E-10 GRAD(Rho)y 0.1142879E-11 GRAD(Rho)z 0.4908007E-11 Laplacian 0.1120426E+00 (-1/4)Del**2(Rho)) -0.2801065E-01 Diamond 0.1752429E-01 Metallicity 0.1671254E+01 Ellipticity -0.4617426E+01 Gb(Abramov) 0.2647592E-01 Vb(Abramov) -0.2494119E-01 Hb(Abramov) 0.1534732E-02 Ex_ueg -0.6541867E-02 Ec_ueg -0.1285608E-02 Delta_ex -0.7212082E-02 Delta_ec 0.1846069E-02 Delta_et -0.1687936E-01 Pxc 0.5088540E+01 Qxc -0.3906725E+01 3,+1 62 3 -1 0.354508 1.268961 -1.458826 Rho 0.5961984E-01 |GRAD(Rho)| 0.3911138E-13 GRAD(Rho)x -0.3894532E-13 GRAD(Rho)y -0.3530403E-14 GRAD(Rho)z -0.7058461E-15 Laplacian 0.2304173E+00 (-1/4)Del**2(Rho)) -0.5760432E-01 Diamond 0.1438172E+00 Metallicity 0.2721130E+01 Ellipticity 0.1476503E-01 Gb(Abramov) 0.6452770E-01 Vb(Abramov) -0.7145107E-01 Hb(Abramov) -0.6923372E-02 Ex_ueg -0.1720175E-01 Ec_ueg -0.2953143E-02 Delta_ex -0.1967578E-01 Delta_ec 0.6579082E-02 Delta_et -0.7246363E-01 Pxc 0.5824897E+01 Qxc -0.2990657E+01 3,-1 63 3 +1 0.503644 2.237677 0.493241 Rho 0.8736277E-02 |GRAD(Rho)| 0.9139829E-17 GRAD(Rho)x -0.8962963E-17 GRAD(Rho)y 0.1470675E-17 GRAD(Rho)z -0.1019255E-17 Laplacian 0.3641232E-01 (-1/4)Del**2(Rho)) -0.9103080E-02 Diamond 0.9804632E-03 Metallicity 0.7013080E+00 Ellipticity -0.1367562E+01 Gb(Abramov) 0.7132730E-02 Vb(Abramov) -0.5162381E-02 Hb(Abramov) 0.1970350E-02 Ex_ueg -0.1328883E-02 Ec_ueg -0.3110816E-03 Delta_ex -0.1663439E-02 Delta_ec 0.5004975E-03 Delta_et -0.3444335E-02 Pxc 0.4271816E+01 Qxc -0.3323572E+01 3,+1 64 3 +1 -0.847657 -2.345255 -0.547136 Rho 0.4780731E-02 |GRAD(Rho)| 0.1304387E-14 GRAD(Rho)x 0.6873553E-15 GRAD(Rho)y 0.1837556E-16 GRAD(Rho)z 0.1108436E-14 Laplacian 0.1857555E-01 (-1/4)Del**2(Rho)) -0.4643887E-02 Diamond 0.2624385E-03 Metallicity 0.5033021E+00 Ellipticity -0.1395490E+01 Gb(Abramov) 0.3485471E-02 Vb(Abramov) -0.2327055E-02 Hb(Abramov) 0.1158416E-02 Ex_ueg -0.5948090E-03 Ec_ueg -0.1374890E-03 Delta_ex -0.7722911E-03 Delta_ec 0.3290125E-03 Delta_et -0.1866854E-02 Pxc 0.4326229E+01 Qxc -0.2347300E+01 3,+1 65 3 +1 0.096428 2.141204 -1.388091 Rho 0.3428228E-01 |GRAD(Rho)| 0.3890991E-14 GRAD(Rho)x -0.3480083E-14 GRAD(Rho)y -0.1201356E-14 GRAD(Rho)z -0.1259198E-14 Laplacian 0.1433451E+00 (-1/4)Del**2(Rho)) -0.3583627E-01 Diamond 0.3006675E-01 Metallicity 0.1739188E+01 Ellipticity -0.9006708E+01 Gb(Abramov) 0.3427851E-01 Vb(Abramov) -0.3272076E-01 Hb(Abramov) 0.1557754E-02 Ex_ueg -0.8225165E-02 Ec_ueg -0.1566534E-02 Delta_ex -0.9786047E-02 Delta_ec 0.2572101E-02 Delta_et -0.2447808E-01 Pxc 0.5250549E+01 Qxc -0.3804690E+01 3,+1 66 3 +1 1.596189 -0.217070 0.493933 Rho 0.9271326E-02 |GRAD(Rho)| 0.4694030E-15 GRAD(Rho)x -0.8937789E-17 GRAD(Rho)y 0.3108397E-15 GRAD(Rho)z -0.3516219E-15 Laplacian 0.3548504E-01 (-1/4)Del**2(Rho)) -0.8871261E-02 Diamond 0.9787972E-03 Metallicity 0.7945799E+00 Ellipticity -0.1419322E+01 Gb(Abramov) 0.7088995E-02 Vb(Abramov) -0.5306729E-02 Hb(Abramov) 0.1782266E-02 Ex_ueg -0.1438492E-02 Ec_ueg -0.3351163E-03 Delta_ex -0.1622456E-02 Delta_ec 0.4459713E-03 Delta_et -0.3149825E-02 Pxc 0.4292517E+01 Qxc -0.3638028E+01 3,+1 67 3 +1 1.751281 1.949531 2.303573 Rho 0.2919219E-01 |GRAD(Rho)| 0.6562312E-16 GRAD(Rho)x -0.3013982E-16 GRAD(Rho)y -0.6374904E-17 GRAD(Rho)z -0.5794261E-16 Laplacian 0.1137509E+00 (-1/4)Del**2(Rho)) -0.2843772E-01 Diamond 0.1713229E-01 Metallicity 0.1676627E+01 Ellipticity -0.3516123E+01 Gb(Abramov) 0.2690505E-01 Vb(Abramov) -0.2537238E-01 Hb(Abramov) 0.1532667E-02 Ex_ueg -0.6638562E-02 Ec_ueg -0.1302015E-02 Delta_ex -0.7261639E-02 Delta_ec 0.1727361E-02 Delta_et -0.1585197E-01 Pxc 0.5098682E+01 Qxc -0.4203891E+01 3,+1 68 3 +1 0.915316 -0.503266 1.763367 Rho 0.1036675E-01 |GRAD(Rho)| 0.1946452E-16 GRAD(Rho)x 0.6380884E-17 GRAD(Rho)y -0.1554554E-16 GRAD(Rho)z 0.9822829E-17 Laplacian 0.3995635E-01 (-1/4)Del**2(Rho)) -0.9989087E-02 Diamond 0.1314877E-02 Metallicity 0.8500250E+00 Ellipticity -0.1484282E+01 Gb(Abramov) 0.8074554E-02 Vb(Abramov) -0.6160020E-02 Hb(Abramov) 0.1914534E-02 Ex_ueg -0.1669457E-02 Ec_ueg -0.3847073E-03 Delta_ex -0.1891714E-02 Delta_ec 0.5215093E-03 Delta_et -0.3769712E-02 Pxc 0.4339550E+01 Qxc -0.3627383E+01 3,+1 69 3 -1 1.186518 0.251608 -2.266141 Rho 0.1597875E+00 |GRAD(Rho)| 0.2880446E-13 GRAD(Rho)x -0.1055633E-14 GRAD(Rho)y 0.2825130E-13 GRAD(Rho)z -0.5517820E-14 Laplacian 0.6888784E+00 (-1/4)Del**2(Rho)) -0.1722196E+00 Diamond 0.1502622E+01 Metallicity 0.4706612E+01 Ellipticity 0.9461637E-02 Gb(Abramov) 0.2499082E+00 Vb(Abramov) -0.3275968E+00 Hb(Abramov) -0.7768862E-01 Ex_ueg -0.6403863E-01 Ec_ueg -0.9072968E-02 Delta_ex -0.7511037E-01 Delta_ec 0.1714642E-01 Delta_et -0.2300436E+00 Pxc 0.7058178E+01 Qxc -0.4380529E+01 3,-1 70 3 +1 2.841389 1.738670 2.048557 Rho 0.1271478E-01 |GRAD(Rho)| 0.1642269E-16 GRAD(Rho)x -0.1180502E-16 GRAD(Rho)y 0.1130297E-16 GRAD(Rho)z 0.1609110E-17 Laplacian 0.5215672E-01 (-1/4)Del**2(Rho)) -0.1303918E-01 Diamond 0.1561947E-02 Metallicity 0.9151331E+00 Ellipticity -0.1065184E+01 Gb(Abramov) 0.1068155E-01 Vb(Abramov) -0.8323922E-02 Hb(Abramov) 0.2357629E-02 Ex_ueg -0.2191779E-02 Ec_ueg -0.4926654E-03 Delta_ex -0.2415811E-02 Delta_ec 0.3423387E-03 Delta_et -0.2852426E-02 Pxc 0.4448819E+01 Qxc -0.7056786E+01 3,+1 71 3 -1 1.654082 2.243193 1.639772 Rho 0.3966706E-01 |GRAD(Rho)| 0.9782570E-13 GRAD(Rho)x 0.3764753E-13 GRAD(Rho)y 0.8934500E-13 GRAD(Rho)z 0.1303853E-13 Laplacian 0.1486343E+00 (-1/4)Del**2(Rho)) -0.3715856E-01 Diamond 0.5240723E-01 Metallicity 0.2139001E+01 Ellipticity 0.6134644E-01 Gb(Abramov) 0.3801941E-01 Vb(Abramov) -0.3888025E-01 Hb(Abramov) -0.8608450E-03 Ex_ueg -0.9991371E-02 Ec_ueg -0.1852221E-02 Delta_ex -0.1139513E-01 Delta_ec 0.4164086E-02 Delta_et -0.4126095E-01 Pxc 0.5394264E+01 Qxc -0.2736526E+01 3,-1 72 3 +3 1.291427 2.226809 -0.140053 Rho 0.4606751E-02 |GRAD(Rho)| 0.7221777E-17 GRAD(Rho)x 0.4295927E-17 GRAD(Rho)y -0.5092347E-17 GRAD(Rho)z -0.2786949E-17 Laplacian 0.1905444E-01 (-1/4)Del**2(Rho)) -0.4763609E-02 Diamond 0.1860792E-03 Metallicity 0.4612556E+00 Ellipticity -0.2363693E+00 Gb(Abramov) 0.3541946E-02 Vb(Abramov) -0.2320283E-02 Hb(Abramov) 0.1221663E-02 Ex_ueg -0.5661237E-03 Ec_ueg -0.1300291E-03 Delta_ex -0.7130828E-03 Delta_ec 0.2080712E-03 Delta_et -0.1262279E-02 Pxc 0.4353822E+01 Qxc -0.3427110E+01 3,+3 73 3 -1 1.609641 0.808930 2.446638 Rho 0.6555864E-01 |GRAD(Rho)| 0.1068563E-15 GRAD(Rho)x 0.5836057E-16 GRAD(Rho)y -0.6005167E-16 GRAD(Rho)z 0.6637858E-16 Laplacian 0.2560923E+00 (-1/4)Del**2(Rho)) -0.6402309E-01 Diamond 0.1843065E+00 Metallicity 0.2868136E+01 Ellipticity 0.1798602E-01 Gb(Abramov) 0.7328655E-01 Vb(Abramov) -0.8255001E-01 Hb(Abramov) -0.9263460E-02 Ex_ueg -0.1952353E-01 Ec_ueg -0.3291416E-02 Delta_ex -0.2248304E-01 Delta_ec 0.7436487E-02 Delta_et -0.8392995E-01 Pxc 0.5931650E+01 Qxc -0.3023341E+01 3,-1 74 3 -1 2.144538 1.536027 3.439945 Rho 0.1277861E+00 |GRAD(Rho)| 0.4203565E-16 GRAD(Rho)x -0.1948176E-18 GRAD(Rho)y -0.2520770E-16 GRAD(Rho)z 0.3363822E-16 Laplacian 0.4906486E+00 (-1/4)Del**2(Rho)) -0.1226621E+00 Diamond 0.8346516E+00 Metallicity 0.4553186E+01 Ellipticity 0.1804785E-01 Gb(Abramov) 0.1748587E+00 Vb(Abramov) -0.2270552E+00 Hb(Abramov) -0.5219654E-01 Ex_ueg -0.4753680E-01 Ec_ueg -0.7037063E-02 Delta_ex -0.5085572E-01 Delta_ec 0.1326249E-01 Delta_et -0.1728719E+00 Pxc 0.6755205E+01 Qxc -0.3834553E+01 3,-1 75 3 -1 1.857260 1.353253 -1.725523 Rho 0.1583042E+00 |GRAD(Rho)| 0.3573717E-15 GRAD(Rho)x 0.2350550E-15 GRAD(Rho)y -0.2681198E-15 GRAD(Rho)z 0.2398797E-16 Laplacian 0.6584530E+00 (-1/4)Del**2(Rho)) -0.1646132E+00 Diamond 0.1424022E+01 Metallicity 0.4848148E+01 Ellipticity 0.1820518E-01 Gb(Abramov) 0.2427537E+00 Vb(Abramov) -0.3208942E+00 Hb(Abramov) -0.7814047E-01 Ex_ueg -0.6324726E-01 Ec_ueg -0.8977205E-02 Delta_ex -0.7166210E-01 Delta_ec 0.1649014E-01 Delta_et -0.2211308E+00 Pxc 0.7045317E+01 Qxc -0.4345753E+01 3,-1 76 3 +1 1.285414 1.165709 -0.190278 Rho 0.9179225E-02 |GRAD(Rho)| 0.1048824E-16 GRAD(Rho)x 0.6584415E-17 GRAD(Rho)y 0.1323574E-18 GRAD(Rho)z -0.8162792E-17 Laplacian 0.3561164E-01 (-1/4)Del**2(Rho)) -0.8902911E-02 Diamond 0.9772908E-03 Metallicity 0.7786898E+00 Ellipticity -0.1407966E+01 Gb(Abramov) 0.7090708E-02 Vb(Abramov) -0.5278505E-02 Hb(Abramov) 0.1812203E-02 Ex_ueg -0.1419471E-02 Ec_ueg -0.3309701E-03 Delta_ex -0.1627466E-02 Delta_ec 0.4536928E-03 Delta_et -0.3190983E-02 Pxc 0.4288818E+01 Qxc -0.3587154E+01 3,+1 77 3 -1 2.313565 0.893802 0.922707 Rho 0.3417401E-01 |GRAD(Rho)| 0.7020296E-16 GRAD(Rho)x 0.6489331E-17 GRAD(Rho)y -0.8703025E-17 GRAD(Rho)z -0.6935850E-16 Laplacian 0.1192643E+00 (-1/4)Del**2(Rho)) -0.2981606E-01 Diamond 0.3318985E-01 Metallicity 0.2079359E+01 Ellipticity 0.9917389E-01 Gb(Abramov) 0.3021042E-01 Vb(Abramov) -0.3060479E-01 Hb(Abramov) -0.3943616E-03 Ex_ueg -0.8190549E-02 Ec_ueg -0.1560850E-02 Delta_ex -0.8728076E-02 Delta_ec 0.3198681E-02 Delta_et -0.3044966E-01 Pxc 0.5247494E+01 Qxc -0.2728648E+01 3,-1 78 3 +3 2.791931 1.719086 2.017911 Rho 0.1271198E-01 |GRAD(Rho)| 0.2530376E-14 GRAD(Rho)x -0.2278123E-14 GRAD(Rho)y -0.6996864E-15 GRAD(Rho)z -0.8505254E-15 Laplacian 0.5184946E-01 (-1/4)Del**2(Rho)) -0.1296237E-01 Diamond 0.1404985E-02 Metallicity 0.9202187E+00 Ellipticity -0.9254383E+00 Gb(Abramov) 0.1062961E-01 Vb(Abramov) -0.8296859E-02 Hb(Abramov) 0.2332753E-02 Ex_ueg -0.2191137E-02 Ec_ueg -0.4925356E-03 Delta_ex -0.2362014E-02 Delta_ec 0.2699518E-03 Delta_et -0.2352748E-02 Pxc 0.4448687E+01 Qxc -0.8749763E+01 3,+3 79 3 +1 2.453190 1.741938 1.118302 Rho 0.1949578E-01 |GRAD(Rho)| 0.1339399E-14 GRAD(Rho)x 0.1178461E-14 GRAD(Rho)y -0.3572496E-15 GRAD(Rho)z -0.5268696E-15 Laplacian 0.6326106E-01 (-1/4)Del**2(Rho)) -0.1581526E-01 Diamond 0.4328434E-02 Metallicity 0.1538312E+01 Ellipticity -0.1976949E+01 Gb(Abramov) 0.1459831E-01 Vb(Abramov) -0.1338136E-01 Hb(Abramov) 0.1216953E-02 Ex_ueg -0.3875305E-02 Ec_ueg -0.8157928E-03 Delta_ex -0.3449314E-02 Delta_ec 0.6549944E-03 Delta_et -0.5595997E-02 Pxc 0.4750355E+01 Qxc -0.5266173E+01 3,+1 80 3 +1 2.186503 -0.083727 -1.090667 Rho 0.1107069E-01 |GRAD(Rho)| 0.1871252E-16 GRAD(Rho)x 0.5041086E-17 GRAD(Rho)y 0.1786891E-16 GRAD(Rho)z -0.2334010E-17 Laplacian 0.5293195E-01 (-1/4)Del**2(Rho)) -0.1323299E-01 Diamond 0.1984033E-02 Metallicity 0.7159008E+00 Ellipticity -0.1324901E+01 Gb(Abramov) 0.1040091E-01 Vb(Abramov) -0.7568831E-02 Hb(Abramov) 0.2832078E-02 Ex_ueg -0.1822291E-02 Ec_ueg -0.4168404E-03 Delta_ex -0.2574585E-02 Delta_ec 0.7358173E-03 Delta_et -0.5370282E-02 Pxc 0.4371676E+01 Qxc -0.3498946E+01 3,+1 81 3 +1 2.478960 0.772210 1.518879 Rho 0.2726803E-01 |GRAD(Rho)| 0.1576096E-15 GRAD(Rho)x -0.1573957E-15 GRAD(Rho)y 0.6323821E-17 GRAD(Rho)z 0.5232245E-17 Laplacian 0.9898351E-01 (-1/4)Del**2(Rho)) -0.2474588E-01 Diamond 0.1200934E-01 Metallicity 0.1719781E+01 Ellipticity -0.2506039E+01 Gb(Abramov) 0.2359017E-01 Vb(Abramov) -0.2243446E-01 Hb(Abramov) 0.1155710E-02 Ex_ueg -0.6061638E-02 Ec_ueg -0.1203570E-02 Delta_ex -0.6051427E-02 Delta_ec 0.1233898E-02 Delta_et -0.1119869E-01 Pxc 0.5036382E+01 Qxc -0.4904319E+01 3,+1 82 3 -1 2.429525 4.266642 2.077794 Rho 0.2532503E+00 |GRAD(Rho)| 0.1649745E-13 GRAD(Rho)x 0.1061217E-14 GRAD(Rho)y 0.1203779E-13 GRAD(Rho)z -0.1123082E-13 Laplacian 0.9237242E+00 (-1/4)Del**2(Rho)) -0.2309311E+00 Diamond 0.3465072E+01 Metallicity 0.7562303E+01 Ellipticity 0.2688707E-02 Gb(Abramov) 0.4450158E+00 Vb(Abramov) -0.6591006E+00 Hb(Abramov) -0.2140848E+00 Ex_ueg -0.1183364E+00 Ec_ueg -0.1535987E-01 Delta_ex -0.1130868E+00 Delta_ec 0.1990007E-01 Delta_et -0.2751998E+00 Pxc 0.7704256E+01 Qxc -0.5682733E+01 3,-1 83 3 -1 2.898484 3.045560 1.337321 Rho 0.2125734E+00 |GRAD(Rho)| 0.4509958E-15 GRAD(Rho)x 0.1040834E-16 GRAD(Rho)y -0.3877920E-15 GRAD(Rho)z -0.2300135E-15 Laplacian 0.7805250E+00 (-1/4)Del**2(Rho)) -0.1951312E+00 Diamond 0.2429098E+01 Metallicity 0.6684584E+01 Ellipticity 0.4755695E-01 Gb(Abramov) 0.3474827E+00 Vb(Abramov) -0.4998342E+00 Hb(Abramov) -0.1523515E+00 Ex_ueg -0.9369797E-01 Ec_ueg -0.1256383E-01 Delta_ex -0.9165417E-01 Delta_ec 0.1834357E-01 Delta_et -0.2543988E+00 Pxc 0.7457755E+01 Qxc -0.4996530E+01 3,-1 84 3 -1 3.484592 1.740715 0.662127 Rho 0.7783523E-01 |GRAD(Rho)| 0.4962420E-13 GRAD(Rho)x 0.3127869E-15 GRAD(Rho)y -0.3849157E-13 GRAD(Rho)z 0.3131873E-13 Laplacian 0.3178964E+00 (-1/4)Del**2(Rho)) -0.7947411E-01 Diamond 0.2892884E+00 Metallicity 0.3075775E+01 Ellipticity 0.3253353E-01 Gb(Abramov) 0.9372348E-01 Vb(Abramov) -0.1079729E+00 Hb(Abramov) -0.1424937E-01 Ex_ueg -0.2454445E-01 Ec_ueg -0.4003274E-02 Delta_ex -0.2918756E-01 Delta_ec 0.9232830E-02 Delta_et -0.1086409E+00 Pxc 0.6131095E+01 Qxc -0.3161280E+01 3,-1 85 3 -1 3.512368 0.517230 1.364957 Rho 0.1466259E+00 |GRAD(Rho)| 0.5993248E-14 GRAD(Rho)x -0.2221437E-15 GRAD(Rho)y -0.5870081E-14 GRAD(Rho)z 0.1188204E-14 Laplacian 0.5602082E+00 (-1/4)Del**2(Rho)) -0.1400520E+00 Diamond 0.1120872E+01 Metallicity 0.5015121E+01 Ellipticity 0.2083899E-01 Gb(Abramov) 0.2104310E+00 Vb(Abramov) -0.2808100E+00 Hb(Abramov) -0.7037897E-01 Ex_ueg -0.5710391E-01 Ec_ueg -0.8227872E-02 Delta_ex -0.5999254E-01 Delta_ec 0.1459129E-01 Delta_et -0.1942798E+00 Pxc 0.6940301E+01 Qxc -0.4111530E+01 3,-1 86 3 -1 -1.461226 0.906802 -2.641005 Rho 0.1842269E+00 |GRAD(Rho)| 0.7937847E-14 GRAD(Rho)x -0.4319461E-15 GRAD(Rho)y 0.1739962E-14 GRAD(Rho)z 0.7732747E-14 Laplacian 0.6988323E+00 (-1/4)Del**2(Rho)) -0.1747081E+00 Diamond 0.1825474E+01 Metallicity 0.5881596E+01 Ellipticity 0.5450581E-01 Gb(Abramov) 0.2877325E+00 Vb(Abramov) -0.4007568E+00 Hb(Abramov) -0.1130244E+00 Ex_ueg -0.7742046E-01 Ec_ueg -0.1066947E-01 Delta_ex -0.7908778E-01 Delta_ec 0.1699321E-01 Delta_et -0.2324108E+00 Pxc 0.7256263E+01 Qxc -0.4654081E+01 3,-1 87 3 -1 -2.250658 1.994143 -1.878228 Rho 0.1802346E+00 |GRAD(Rho)| 0.1582616E-15 GRAD(Rho)x -0.1986123E-16 GRAD(Rho)y 0.1114560E-15 GRAD(Rho)z 0.1105886E-15 Laplacian 0.6851868E+00 (-1/4)Del**2(Rho)) -0.1712967E+00 Diamond 0.1746731E+01 Metallicity 0.5783639E+01 Ellipticity 0.5286550E-01 Gb(Abramov) 0.2793175E+00 Vb(Abramov) -0.3873383E+00 Hb(Abramov) -0.1080208E+00 Ex_ueg -0.7519160E-01 Ec_ueg -0.1040631E-01 Delta_ex -0.7714363E-01 Delta_ec 0.1680481E-01 Delta_et -0.2294414E+00 Pxc 0.7225578E+01 Qxc -0.4590568E+01 3,-1 88 3 -1 -1.505234 1.779300 1.158588 Rho 0.6717831E-02 |GRAD(Rho)| 0.4511911E-17 GRAD(Rho)x -0.1163294E-17 GRAD(Rho)y -0.4328273E-17 GRAD(Rho)z -0.5197457E-18 Laplacian 0.2755014E-01 (-1/4)Del**2(Rho)) -0.6887535E-02 Diamond 0.1204181E-02 Metallicity 0.5982340E+00 Ellipticity 0.1304502E+01 Gb(Abramov) 0.5278416E-02 Vb(Abramov) -0.3669298E-02 Hb(Abramov) 0.1609119E-02 Ex_ueg -0.9361752E-03 Ec_ueg -0.2215710E-03 Delta_ex -0.1607385E-02 Delta_ec 0.1145096E-02 Delta_et -0.6686505E-02 Pxc 0.4225171E+01 Qxc -0.1403712E+01 3,-1 89 3 +1 -1.485136 0.298707 -0.092934 Rho 0.1274402E-01 |GRAD(Rho)| 0.3370150E-14 GRAD(Rho)x 0.8221307E-15 GRAD(Rho)y 0.3675108E-15 GRAD(Rho)z 0.3247607E-14 Laplacian 0.5181168E-01 (-1/4)Del**2(Rho)) -0.1295292E-01 Diamond 0.2166140E-02 Metallicity 0.9247614E+00 Ellipticity -0.1455936E+01 Gb(Abramov) 0.1063167E-01 Vb(Abramov) -0.8310427E-02 Hb(Abramov) 0.2321247E-02 Ex_ueg -0.2198503E-02 Ec_ueg -0.4940237E-03 Delta_ex -0.2563976E-02 Delta_ec 0.6303328E-03 Delta_et -0.4827633E-02 Pxc 0.4450198E+01 Qxc -0.4067655E+01 3,+1 90 3 -1 -0.523586 2.422244 -0.615001 Rho 0.5696492E-01 |GRAD(Rho)| 0.4893368E-15 GRAD(Rho)x 0.4703987E-16 GRAD(Rho)y -0.4869770E-15 GRAD(Rho)z 0.9544791E-17 Laplacian 0.2218399E+00 (-1/4)Del**2(Rho)) -0.5545996E-01 Diamond 0.1310064E+00 Metallicity 0.2619707E+01 Ellipticity 0.9845258E-02 Gb(Abramov) 0.6118812E-01 Vb(Abramov) -0.6691628E-01 Hb(Abramov) -0.5728157E-02 Ex_ueg -0.1618807E-01 Ec_ueg -0.2803338E-02 Delta_ex -0.1875444E-01 Delta_ec 0.6392277E-02 Delta_et -0.6962936E-01 Pxc 0.5774568E+01 Qxc -0.2933921E+01 3,-1 91 3 -1 -1.210476 -2.862702 -1.005254 Rho 0.6948469E-02 |GRAD(Rho)| 0.2969868E-16 GRAD(Rho)x 0.2450405E-16 GRAD(Rho)y 0.1421159E-17 GRAD(Rho)z -0.1671956E-16 Laplacian 0.2734362E-01 (-1/4)Del**2(Rho)) -0.6835905E-02 Diamond 0.1446667E-02 Metallicity 0.6376353E+00 Ellipticity 0.1476440E+00 Gb(Abramov) 0.5283739E-02 Vb(Abramov) -0.3731573E-02 Hb(Abramov) 0.1552166E-02 Ex_ueg -0.9792732E-03 Ec_ueg -0.2317035E-03 Delta_ex -0.1722570E-02 Delta_ec 0.1346072E-02 Delta_et -0.7880866E-02 Pxc 0.4226406E+01 Qxc -0.1279701E+01 3,-1 92 3 -1 -0.404407 -2.525208 2.144530 Rho 0.1867308E+00 |GRAD(Rho)| 0.4431020E-12 GRAD(Rho)x -0.7580302E-13 GRAD(Rho)y 0.2573418E-12 GRAD(Rho)z -0.3526592E-12 Laplacian 0.7143237E+00 (-1/4)Del**2(Rho)) -0.1785809E+00 Diamond 0.1882907E+01 Metallicity 0.5884977E+01 Ellipticity 0.7189242E-01 Gb(Abramov) 0.2942114E+00 Vb(Abramov) -0.4098418E+00 Hb(Abramov) -0.1156305E+00 Ex_ueg -0.7882664E-01 Ec_ueg -0.1083498E-01 Delta_ex -0.8101594E-01 Delta_ec 0.1712820E-01 Delta_et -0.2340222E+00 Pxc 0.7275199E+01 Qxc -0.4729974E+01 3,-1 93 3 -1 0.684832 -3.393667 2.680423 Rho 0.2484603E+00 |GRAD(Rho)| 0.1343531E-14 GRAD(Rho)x -0.2847657E-15 GRAD(Rho)y 0.7454974E-15 GRAD(Rho)z -0.1080841E-14 Laplacian 0.9338278E+00 (-1/4)Del**2(Rho)) -0.2334570E+00 Diamond 0.3398125E+01 Metallicity 0.7246163E+01 Ellipticity 0.3099690E-02 Gb(Abramov) 0.4375825E+00 Vb(Abramov) -0.6417080E+00 Hb(Abramov) -0.2041255E+00 Ex_ueg -0.1153616E+00 Ec_ueg -0.1502591E-01 Delta_ex -0.1136232E+00 Delta_ec 0.2000619E-01 Delta_et -0.2755091E+00 Pxc 0.7677509E+01 Qxc -0.5679400E+01 3,-1 94 3 -1 2.067073 -2.710225 -1.554242 Rho 0.2388667E+00 |GRAD(Rho)| 0.7482019E-15 GRAD(Rho)x 0.4434387E-16 GRAD(Rho)y -0.4993293E-15 GRAD(Rho)z -0.5554368E-15 Laplacian 0.9009856E+00 (-1/4)Del**2(Rho)) -0.2252464E+00 Diamond 0.3135830E+01 Metallicity 0.7033227E+01 Ellipticity 0.3213673E-01 Gb(Abramov) 0.4141991E+00 Vb(Abramov) -0.6031518E+00 Hb(Abramov) -0.1889527E+00 Ex_ueg -0.1094609E+00 Ec_ueg -0.1436081E-01 Delta_ex -0.1085483E+00 Delta_ec 0.1961970E-01 Delta_et -0.2703541E+00 Pxc 0.7622200E+01 Qxc -0.5532617E+01 3,-1 95 3 -1 0.113376 3.704180 -0.023952 Rho 0.1355117E+00 |GRAD(Rho)| 0.3919999E-15 GRAD(Rho)x -0.2359224E-15 GRAD(Rho)y -0.2226850E-16 GRAD(Rho)z -0.3122638E-15 Laplacian 0.5765804E+00 (-1/4)Del**2(Rho)) -0.1441451E+00 Diamond 0.1054982E+01 Metallicity 0.4272823E+01 Ellipticity 0.3298743E-01 Gb(Abramov) 0.1987478E+00 Vb(Abramov) -0.2533505E+00 Hb(Abramov) -0.5460271E-01 Ex_ueg -0.5140685E-01 Ec_ueg -0.7522611E-02 Delta_ex -0.6063936E-01 Delta_ec 0.1542032E-01 Delta_et -0.2030590E+00 Pxc 0.6833644E+01 Qxc -0.3932432E+01 3,-1 96 3 -1 1.437365 3.612505 1.133413 Rho 0.1611411E+00 |GRAD(Rho)| 0.2326417E-11 GRAD(Rho)x -0.1650946E-11 GRAD(Rho)y 0.4500666E-12 GRAD(Rho)z -0.1576081E-11 Laplacian 0.6921271E+00 (-1/4)Del**2(Rho)) -0.1730318E+00 Diamond 0.1525401E+01 Metallicity 0.4750850E+01 Ellipticity 0.2323713E-01 Gb(Abramov) 0.2523625E+00 Vb(Abramov) -0.3316933E+00 Hb(Abramov) -0.7933074E-01 Ex_ueg -0.6476300E-01 Ec_ueg -0.9160480E-02 Delta_ex -0.7562563E-01 Delta_ec 0.1719559E-01 Delta_et -0.2309624E+00 Pxc 0.7069826E+01 Qxc -0.4397967E+01 3,-1 97 3 -1 1.287016 -1.394213 -1.693315 Rho 0.1339861E+00 |GRAD(Rho)| 0.1827955E-13 GRAD(Rho)x 0.3431646E-14 GRAD(Rho)y -0.1548421E-13 GRAD(Rho)z 0.9088731E-14 Laplacian 0.5632330E+00 (-1/4)Del**2(Rho)) -0.1408083E+00 Diamond 0.1019481E+01 Metallicity 0.4292311E+01 Ellipticity 0.1189547E-01 Gb(Abramov) 0.1946043E+00 Vb(Abramov) -0.2484004E+00 Hb(Abramov) -0.5379606E-01 Ex_ueg -0.5063661E-01 Ec_ueg -0.7426415E-02 Delta_ex -0.5910725E-01 Delta_ec 0.1516283E-01 Delta_et -0.1994123E+00 Pxc 0.6818447E+01 Qxc -0.3898169E+01 3,-1 98 3 -1 2.079144 -1.174522 1.331818 Rho 0.5706588E-02 |GRAD(Rho)| 0.3977193E-17 GRAD(Rho)x -0.3654888E-17 GRAD(Rho)y -0.1437878E-17 GRAD(Rho)z 0.6263941E-18 Laplacian 0.2233806E-01 (-1/4)Del**2(Rho)) -0.5584515E-02 Diamond 0.6314898E-03 Metallicity 0.5621625E+00 Ellipticity 0.1090020E+02 Gb(Abramov) 0.4246244E-02 Vb(Abramov) -0.2907973E-02 Hb(Abramov) 0.1338271E-02 Ex_ueg -0.7531597E-03 Ec_ueg -0.1774457E-03 Delta_ex -0.1146781E-02 Delta_ec 0.7162228E-03 Delta_et -0.4041890E-02 Pxc 0.4244450E+01 Qxc -0.1601152E+01 3,-1 99 3 +1 2.253988 -0.911401 1.468879 Rho 0.5644052E-02 |GRAD(Rho)| 0.1407079E-16 GRAD(Rho)x -0.1410111E-17 GRAD(Rho)y 0.2716143E-17 GRAD(Rho)z 0.1373395E-16 Laplacian 0.2323125E-01 (-1/4)Del**2(Rho)) -0.5807812E-02 Diamond 0.6008355E-03 Metallicity 0.5307121E+00 Ellipticity -0.2724952E+01 Gb(Abramov) 0.4385587E-02 Vb(Abramov) -0.2963363E-02 Hb(Abramov) 0.1422225E-02 Ex_ueg -0.7421751E-03 Ec_ueg -0.1747334E-03 Delta_ex -0.1153538E-02 Delta_ec 0.6796355E-03 Delta_et -0.3848257E-02 Pxc 0.4247471E+01 Qxc -0.1697289E+01 3,+1 100 3 +1 2.042455 -1.203248 1.307398 Rho 0.5706222E-02 |GRAD(Rho)| 0.1165907E-16 GRAD(Rho)x -0.7149937E-17 GRAD(Rho)y -0.1681982E-17 GRAD(Rho)z 0.9054465E-17 Laplacian 0.2226680E-01 (-1/4)Del**2(Rho)) -0.5566701E-02 Diamond 0.5970061E-03 Metallicity 0.5639013E+00 Ellipticity -0.1070512E+02 Gb(Abramov) 0.4234312E-02 Vb(Abramov) -0.2901923E-02 Hb(Abramov) 0.1332389E-02 Ex_ueg -0.7530953E-03 Ec_ueg -0.1774299E-03 Delta_ex -0.1117871E-02 Delta_ec 0.6688781E-03 Delta_et -0.3792225E-02 Pxc 0.4244467E+01 Qxc -0.1671263E+01 3,+1 101 3 -1 1.096980 -1.950774 2.523083 Rho 0.1696826E+00 |GRAD(Rho)| 0.5207428E-15 GRAD(Rho)x -0.2684756E-15 GRAD(Rho)y -0.3132802E-15 GRAD(Rho)z -0.3177254E-15 Laplacian 0.7099373E+00 (-1/4)Del**2(Rho)) -0.1774843E+00 Diamond 0.1662382E+01 Metallicity 0.5048029E+01 Ellipticity 0.2137384E-01 Gb(Abramov) 0.2676472E+00 Vb(Abramov) -0.3578101E+00 Hb(Abramov) -0.9016290E-01 Ex_ueg -0.6938006E-01 Ec_ueg -0.9715168E-02 Delta_ex -0.7855595E-01 Delta_ec 0.1736995E-01 Delta_et -0.2346642E+00 Pxc 0.7141416E+01 Qxc -0.4522521E+01 3,-1 102 3 +3 1.834145 -0.699018 1.302730 Rho 0.5177232E-02 |GRAD(Rho)| 0.2920019E-14 GRAD(Rho)x -0.2554963E-14 GRAD(Rho)y -0.1097935E-15 GRAD(Rho)z -0.1409474E-14 Laplacian 0.2128397E-01 (-1/4)Del**2(Rho)) -0.5320992E-02 Diamond 0.2264603E-03 Metallicity 0.5016374E+00 Ellipticity -0.1641417E+00 Gb(Abramov) 0.3992196E-02 Vb(Abramov) -0.2663400E-02 Hb(Abramov) 0.1328796E-02 Ex_ueg -0.6614777E-03 Ec_ueg -0.1545478E-03 Delta_ex -0.8050469E-03 Delta_ec 0.2054289E-03 Delta_et -0.1314542E-02 Pxc 0.4280086E+01 Qxc -0.3918859E+01 3,+3 103 3 -1 1.793239 -0.472642 3.171906 Rho 0.1246089E+00 |GRAD(Rho)| 0.6271586E-13 GRAD(Rho)x 0.4882350E-13 GRAD(Rho)y -0.2939364E-13 GRAD(Rho)z -0.2618318E-13 Laplacian 0.5297621E+00 (-1/4)Del**2(Rho)) -0.1324405E+00 Diamond 0.8750082E+00 Metallicity 0.4043719E+01 Ellipticity 0.2881393E-01 Gb(Abramov) 0.1775524E+00 Vb(Abramov) -0.2226642E+00 Hb(Abramov) -0.4511187E-01 Ex_ueg -0.4596748E-01 Ec_ueg -0.6838533E-02 Delta_ex -0.5458938E-01 Delta_ec 0.1442000E-01 Delta_et -0.1871752E+00 Pxc 0.6721833E+01 Qxc -0.3785671E+01 3,-1 104 3 -1 2.136823 -1.600010 -0.584958 Rho 0.5295335E-01 |GRAD(Rho)| 0.1874867E-12 GRAD(Rho)x -0.1189873E-12 GRAD(Rho)y -0.1168272E-12 GRAD(Rho)z -0.8570104E-13 Laplacian 0.2180643E+00 (-1/4)Del**2(Rho)) -0.5451608E-01 Diamond 0.1231613E+00 Metallicity 0.2359668E+01 Ellipticity 0.2778084E-01 Gb(Abramov) 0.5778403E-01 Vb(Abramov) -0.6105198E-01 Hb(Abramov) -0.3267949E-02 Ex_ueg -0.1468621E-01 Ec_ueg -0.2578763E-02 Delta_ex -0.1835690E-01 Delta_ec 0.6754747E-02 Delta_et -0.7238499E-01 Pxc 0.5695059E+01 Qxc -0.2717629E+01 3,-1 105 3 -1 2.854899 0.440351 2.818971 Rho 0.1390201E+00 |GRAD(Rho)| 0.1326641E-15 GRAD(Rho)x 0.2684756E-16 GRAD(Rho)y -0.3728893E-16 GRAD(Rho)z 0.1244529E-15 Laplacian 0.5622877E+00 (-1/4)Del**2(Rho)) -0.1405719E+00 Diamond 0.1042894E+01 Metallicity 0.4572116E+01 Ellipticity 0.5365410E-01 Gb(Abramov) 0.2008332E+00 Vb(Abramov) -0.2610944E+00 Hb(Abramov) -0.6026123E-01 Ex_ueg -0.5318901E-01 Ec_ueg -0.7744391E-02 Delta_ex -0.5930362E-01 Delta_ec 0.1459172E-01 Delta_et -0.1922237E+00 Pxc 0.6868068E+01 Qxc -0.4064195E+01 3,-1 106 3 -1 2.512822 0.317689 4.287558 Rho 0.2557877E+00 |GRAD(Rho)| 0.5435840E-15 GRAD(Rho)x -0.4787837E-15 GRAD(Rho)y 0.8586881E-16 GRAD(Rho)z -0.2426444E-15 Laplacian 0.9798568E+00 (-1/4)Del**2(Rho)) -0.2449642E+00 Diamond 0.3697574E+01 Metallicity 0.7248528E+01 Ellipticity 0.3970392E-02 Gb(Abramov) 0.4592478E+00 Vb(Abramov) -0.6735314E+00 Hb(Abramov) -0.2142836E+00 Ex_ueg -0.1199199E+00 Ec_ueg -0.1553729E-01 Delta_ex -0.1201643E+00 Delta_ec 0.2084882E-01 Delta_et -0.2874117E+00 Pxc 0.7718198E+01 Qxc -0.5763601E+01 3,-1 107 3 -1 4.370373 0.633982 0.074486 Rho 0.2505311E+00 |GRAD(Rho)| 0.5871110E-15 GRAD(Rho)x -0.2740863E-15 GRAD(Rho)y -0.3008458E-15 GRAD(Rho)z 0.4231641E-15 Laplacian 0.8991653E+00 (-1/4)Del**2(Rho)) -0.2247913E+00 Diamond 0.3342410E+01 Metallicity 0.7630325E+01 Ellipticity 0.6933733E-02 Gb(Abramov) 0.4357327E+00 Vb(Abramov) -0.6466740E+00 Hb(Abramov) -0.2109414E+00 Ex_ueg -0.1166453E+00 Ec_ueg -0.1517013E-01 Delta_ex -0.1098336E+00 Delta_ec 0.1955183E-01 Delta_et -0.2708862E+00 Pxc 0.7689141E+01 Qxc -0.5617560E+01 3,-1 108 3 -1 -2.452163 -2.118107 0.329137 Rho 0.2270589E+00 |GRAD(Rho)| 0.6049364E-14 GRAD(Rho)x -0.1396493E-14 GRAD(Rho)y 0.2352448E-14 GRAD(Rho)z 0.5395424E-14 Laplacian 0.8504958E+00 (-1/4)Del**2(Rho)) -0.2126239E+00 Diamond 0.2792769E+01 Metallicity 0.6847075E+01 Ellipticity 0.4098689E-01 Gb(Abramov) 0.3843913E+00 Vb(Abramov) -0.5561587E+00 Hb(Abramov) -0.1717674E+00 Ex_ueg -0.1023064E+00 Ec_ueg -0.1354912E-01 Delta_ex -0.1011640E+00 Delta_ec 0.1887953E-01 Delta_et -0.2600273E+00 Pxc 0.7550782E+01 Qxc -0.5358394E+01 3,-1 109 3 -1 -1.798672 -1.898882 1.564417 Rho 0.9387464E-01 |GRAD(Rho)| 0.2787301E-12 GRAD(Rho)x -0.1848658E-12 GRAD(Rho)y 0.1267433E-12 GRAD(Rho)z -0.1656842E-12 Laplacian 0.3634507E+00 (-1/4)Del**2(Rho)) -0.9086269E-01 Diamond 0.4218792E+00 Metallicity 0.3676332E+01 Ellipticity 0.7591713E-02 Gb(Abramov) 0.1162487E+00 Vb(Abramov) -0.1416347E+00 Hb(Abramov) -0.2538601E-01 Ex_ueg -0.3151007E-01 Ec_ueg -0.4955518E-02 Delta_ex -0.3496075E-01 Delta_ec 0.1037717E-01 Delta_et -0.1273782E+00 Pxc 0.6358584E+01 Qxc -0.3369007E+01 3,-1 110 3 -1 1.524325 1.386517 -3.217492 Rho 0.2519967E+00 |GRAD(Rho)| 0.3962105E-15 GRAD(Rho)x -0.9291613E-16 GRAD(Rho)y -0.1127028E-15 GRAD(Rho)z 0.3683035E-15 Laplacian 0.9381249E+00 (-1/4)Del**2(Rho)) -0.2345312E+00 Diamond 0.3481311E+01 Metallicity 0.7384886E+01 Ellipticity 0.4200646E-02 Gb(Abramov) 0.4450185E+00 Vb(Abramov) -0.6555058E+00 Hb(Abramov) -0.2104873E+00 Ex_ueg -0.1175560E+00 Ec_ueg -0.1527235E-01 Delta_ex -0.1146161E+00 Delta_ec 0.2009126E-01 Delta_et -0.2771128E+00 Pxc 0.7697310E+01 Qxc -0.5704775E+01 3,-1 111 3 -1 3.154421 -0.231260 0.123950 Rho 0.2162439E+00 |GRAD(Rho)| 0.9147908E-15 GRAD(Rho)x -0.2638948E-15 GRAD(Rho)y -0.8450272E-15 GRAD(Rho)z -0.2305014E-15 Laplacian 0.8713159E+00 (-1/4)Del**2(Rho)) -0.2178290E+00 Diamond 0.2685096E+01 Metallicity 0.6161369E+01 Ellipticity 0.1743870E-01 Gb(Abramov) 0.3689068E+00 Vb(Abramov) -0.5199846E+00 Hb(Abramov) -0.1510778E+00 Ex_ueg -0.9586134E-01 Ec_ueg -0.1281240E-01 Delta_ex -0.1022584E+00 Delta_ec 0.1947410E-01 Delta_et -0.2670107E+00 Pxc 0.7481919E+01 Qxc -0.5250998E+01 3,-1 112 3 -1 0.454863 0.725414 1.059380 Rho 0.1381597E+00 |GRAD(Rho)| 0.3384366E-15 GRAD(Rho)x -0.2984338E-15 GRAD(Rho)y 0.1269909E-15 GRAD(Rho)z -0.9669526E-16 Laplacian 0.7339550E+00 (-1/4)Del**2(Rho)) -0.1834888E+00 Diamond 0.1622683E+01 Metallicity 0.3466674E+01 Ellipticity 0.2273943E-01 Gb(Abramov) 0.2283418E+00 Vb(Abramov) -0.2731948E+00 Hb(Abramov) -0.4485302E-01 Ex_ueg -0.5275056E-01 Ec_ueg -0.7689931E-02 Delta_ex -0.8031034E-01 Delta_ec 0.2446355E-01 Delta_et -0.3329309E+00 Pxc 0.6859693E+01 Qxc -0.3282857E+01 3,-1 113 3 -1 2.957997 1.078400 -0.447962 Rho 0.1312710E+00 |GRAD(Rho)| 0.1934512E-15 GRAD(Rho)x 0.1706941E-15 GRAD(Rho)y -0.8989391E-16 GRAD(Rho)z 0.1435213E-16 Laplacian 0.5421400E+00 (-1/4)Del**2(Rho)) -0.1355350E+00 Diamond 0.9456761E+00 Metallicity 0.4309727E+01 Ellipticity 0.2021668E-01 Gb(Abramov) 0.1877098E+00 Vb(Abramov) -0.2398846E+00 Hb(Abramov) -0.5217480E-01 Ex_ueg -0.4927313E-01 Ec_ueg -0.7255598E-02 Delta_ex -0.5647454E-01 Delta_ec 0.1441554E-01 Delta_et -0.1884828E+00 Pxc 0.6791050E+01 Qxc -0.3917615E+01 3,-1 114 3 -1 -2.109201 3.872321 1.179549 Rho 0.3320427E+00 |GRAD(Rho)| 0.6908434E-15 GRAD(Rho)x -0.3530717E-15 GRAD(Rho)y 0.3808014E-15 GRAD(Rho)z 0.4556262E-15 Laplacian -0.1743627E+01 (-1/4)Del**2(Rho)) 0.4359067E+00 Diamond 0.6262685E+01 Metallicity -0.6292397E+01 Ellipticity 0.1990790E-02 Gb(Abramov) 0.1665452E+00 Vb(Abramov) -0.7689972E+00 Hb(Abramov) -0.6024519E+00 Ex_ueg -0.1698153E+00 Ec_ueg -0.2103467E-01 Delta_ex 0.1765395E+00 Delta_ec 0.6017553E-01 Delta_et -0.1452709E+01 Pxc 0.8073117E+01 Qxc 0.2933742E+01 3,-1 115 3 -1 0.044280 -0.214803 0.580751 Rho 0.1347271E+00 |GRAD(Rho)| 0.3801120E-15 GRAD(Rho)x -0.4956621E-16 GRAD(Rho)y 0.3697540E-15 GRAD(Rho)z 0.7287181E-16 Laplacian 0.7062427E+00 (-1/4)Del**2(Rho)) -0.1765607E+00 Diamond 0.1502869E+01 Metallicity 0.3454755E+01 Ellipticity 0.2164309E-01 Gb(Abramov) 0.2193694E+00 Vb(Abramov) -0.2621782E+00 Hb(Abramov) -0.4280876E-01 Ex_ueg -0.5101034E-01 Ec_ueg -0.7473116E-02 Delta_ex -0.7669673E-01 Delta_ec 0.2342155E-01 Delta_et -0.3167559E+00 Pxc 0.6825846E+01 Qxc -0.3274622E+01 3,-1 116 3 -1 0.958224 -3.040030 1.253735 Rho 0.1777038E+00 |GRAD(Rho)| 0.1725979E-13 GRAD(Rho)x -0.5809955E-14 GRAD(Rho)y 0.5388160E-14 GRAD(Rho)z 0.1533338E-13 Laplacian 0.6598727E+00 (-1/4)Del**2(Rho)) -0.1649682E+00 Diamond 0.1659103E+01 Metallicity 0.5865623E+01 Ellipticity 0.6524663E-01 Gb(Abramov) 0.2712523E+00 Vb(Abramov) -0.3775364E+00 Hb(Abramov) -0.1062841E+00 Ex_ueg -0.7378713E-01 Ec_ueg -0.1023996E-01 Delta_ex -0.7407205E-01 Delta_ec 0.1631808E-01 Delta_et -0.2226638E+00 Pxc 0.7205804E+01 Qxc -0.4539262E+01 3,-1 117 3 -1 0.590178 -2.705943 -1.591241 Rho 0.2450844E+00 |GRAD(Rho)| 0.1689024E-14 GRAD(Rho)x 0.1318281E-14 GRAD(Rho)y 0.3723150E-15 GRAD(Rho)z 0.9880876E-15 Laplacian 0.9134282E+00 (-1/4)Del**2(Rho)) -0.2283570E+00 Diamond 0.3288167E+01 Metallicity 0.7240994E+01 Ellipticity 0.1939282E-01 Gb(Abramov) 0.4278267E+00 Vb(Abramov) -0.6272963E+00 Hb(Abramov) -0.1994696E+00 Ex_ueg -0.1132763E+00 Ec_ueg -0.1479129E-01 Delta_ex -0.1108383E+00 Delta_ec 0.1982236E-01 Delta_et -0.2737091E+00 Pxc 0.7658314E+01 Qxc -0.5591579E+01 3,-1 118 3 +1 0.768246 -2.233411 0.452057 Rho 0.3377236E-01 |GRAD(Rho)| 0.4883043E-16 GRAD(Rho)x 0.1063080E-16 GRAD(Rho)y -0.4279585E-16 GRAD(Rho)z -0.2097409E-16 Laplacian 0.1403919E+00 (-1/4)Del**2(Rho)) -0.3509798E-01 Diamond 0.2795582E-01 Metallicity 0.1731969E+01 Ellipticity -0.5811960E+01 Gb(Abramov) 0.3353009E-01 Vb(Abramov) -0.3196219E-01 Hb(Abramov) 0.1567892E-02 Ex_ueg -0.8062448E-02 Ec_ueg -0.1539781E-02 Delta_ex -0.9481036E-02 Delta_ec 0.2403580E-02 Delta_et -0.2279150E-01 Pxc 0.5236099E+01 Qxc -0.3944548E+01 3,+1 119 3 -1 0.378143 -1.865933 1.200162 Rho 0.5447808E-01 |GRAD(Rho)| 0.1768028E-15 GRAD(Rho)x -0.1960786E-16 GRAD(Rho)y 0.1227664E-15 GRAD(Rho)z -0.1257107E-15 Laplacian 0.2090545E+00 (-1/4)Del**2(Rho)) -0.5226363E-01 Diamond 0.1140577E+00 Metallicity 0.2580616E+01 Ellipticity 0.2363608E-01 Gb(Abramov) 0.5732114E-01 Vb(Abramov) -0.6237865E-01 Hb(Abramov) -0.5057513E-02 Ex_ueg -0.1525273E-01 Ec_ueg -0.2663861E-02 Delta_ex -0.1739151E-01 Delta_ec 0.5880080E-02 Delta_et -0.6327408E-01 Pxc 0.5725797E+01 Qxc -0.2957699E+01 3,-1 120 3 -1 1.304660 -2.843562 -0.256388 Rho 0.1141362E+00 |GRAD(Rho)| 0.5804922E-15 GRAD(Rho)x -0.3054264E-15 GRAD(Rho)y -0.4868000E-15 GRAD(Rho)z -0.8192503E-16 Laplacian 0.4434109E+00 (-1/4)Del**2(Rho)) -0.1108527E+00 Diamond 0.6618186E+00 Metallicity 0.4173615E+01 Ellipticity 0.2997946E-01 Gb(Abramov) 0.1510113E+00 Vb(Abramov) -0.1911698E+00 Hb(Abramov) -0.4015852E-01 Ex_ueg -0.4088991E-01 Ec_ueg -0.6189055E-02 Delta_ex -0.4479126E-01 Delta_ec 0.1238832E-01 Delta_et -0.1583917E+00 Pxc 0.6606810E+01 Qxc -0.3615603E+01 3,-1 121 3 -1 0.744874 -1.672051 -0.385934 Rho 0.7632863E-01 |GRAD(Rho)| 0.1061185E-15 GRAD(Rho)x 0.4717974E-16 GRAD(Rho)y -0.9408334E-16 GRAD(Rho)z 0.1354744E-16 Laplacian 0.3088121E+00 (-1/4)Del**2(Rho)) -0.7720303E-01 Diamond 0.2742169E+00 Metallicity 0.3064770E+01 Ellipticity 0.3471247E-01 Gb(Abramov) 0.9090361E-01 Vb(Abramov) -0.1046042E+00 Hb(Abramov) -0.1370058E-01 Ex_ueg -0.2391305E-01 Ec_ueg -0.3915067E-02 Delta_ex -0.2822336E-01 Delta_ec 0.8995289E-02 Delta_et -0.1053724E+00 Pxc 0.6107955E+01 Qxc -0.3137572E+01 3,-1 122 3 -1 0.745907 2.220422 -2.235743 Rho 0.1289873E+00 |GRAD(Rho)| 0.2273466E-15 GRAD(Rho)x 0.5315979E-16 GRAD(Rho)y -0.2207029E-15 GRAD(Rho)z -0.1227859E-16 Laplacian 0.5037157E+00 (-1/4)Del**2(Rho)) -0.1259289E+00 Diamond 0.8582962E+00 Metallicity 0.4504769E+01 Ellipticity 0.3272868E-01 Gb(Abramov) 0.1784994E+00 Vb(Abramov) -0.2310699E+00 Hb(Abramov) -0.5257047E-01 Ex_ueg -0.4813351E-01 Ec_ueg -0.7112296E-02 Delta_ex -0.5222641E-01 Delta_ec 0.1340582E-01 Delta_et -0.1746937E+00 Pxc 0.6767648E+01 Qxc -0.3895801E+01 3,-1 123 3 -1 -2.509462 0.389420 -1.378416 Rho 0.1778887E+00 |GRAD(Rho)| 0.4757457E-15 GRAD(Rho)x -0.2392157E-15 GRAD(Rho)y -0.1602722E-15 GRAD(Rho)z 0.3787118E-15 Laplacian 0.7409438E+00 (-1/4)Del**2(Rho)) -0.1852360E+00 Diamond 0.1807299E+01 Metallicity 0.5232891E+01 Ellipticity 0.4258457E-01 Gb(Abramov) 0.2850439E+00 Vb(Abramov) -0.3848518E+00 Hb(Abramov) -0.9980794E-01 Ex_ueg -0.7388951E-01 Ec_ueg -0.1025210E-01 Delta_ex -0.8273411E-01 Delta_ec 0.1749665E-01 Delta_et -0.2364040E+00 Pxc 0.7207257E+01 Qxc -0.4728568E+01 3,-1 124 3 -1 -0.088395 3.321371 -1.433757 Rho 0.1506501E+00 |GRAD(Rho)| 0.1314725E-11 GRAD(Rho)x 0.7780775E-12 GRAD(Rho)y -0.3830366E-12 GRAD(Rho)z -0.9881195E-12 Laplacian 0.5854102E+00 (-1/4)Del**2(Rho)) -0.1463525E+00 Diamond 0.1201657E+01 Metallicity 0.5020753E+01 Ellipticity 0.5020724E-01 Gb(Abramov) 0.2200350E+00 Vb(Abramov) -0.2937175E+00 Hb(Abramov) -0.7368247E-01 Ex_ueg -0.5920310E-01 Ec_ueg -0.8485146E-02 Delta_ex -0.6302499E-01 Delta_ec 0.1499895E-01 Delta_et -0.2001608E+00 Pxc 0.6977264E+01 Qxc -0.4201962E+01 3,-1 125 3 -1 1.118399 0.601361 3.846006 Rho 0.1552364E+00 |GRAD(Rho)| 0.5553321E-12 GRAD(Rho)x -0.5154798E-12 GRAD(Rho)y 0.7667221E-13 GRAD(Rho)z 0.1918219E-12 Laplacian 0.6057880E+00 (-1/4)Del**2(Rho)) -0.1514470E+00 Diamond 0.1308122E+01 Metallicity 0.5100525E+01 Ellipticity 0.1391382E+00 Gb(Abramov) 0.2297079E+00 Vb(Abramov) -0.3079687E+00 Hb(Abramov) -0.7826088E-01 Ex_ueg -0.6161829E-01 Ec_ueg -0.8779555E-02 Delta_ex -0.6588269E-01 Delta_ec 0.1572914E-01 Delta_et -0.2115541E+00 Pxc 0.7018385E+01 Qxc -0.4188575E+01 3,-1 126 3 -1 -2.979116 0.952622 -2.708400 Rho 0.2496870E+00 |GRAD(Rho)| 0.6227808E-15 GRAD(Rho)x 0.6165858E-15 GRAD(Rho)y 0.7204523E-16 GRAD(Rho)z -0.4987330E-16 Laplacian 0.9191865E+00 (-1/4)Del**2(Rho)) -0.2297966E+00 Diamond 0.3377280E+01 Metallicity 0.7422257E+01 Ellipticity 0.9361636E-02 Gb(Abramov) 0.4374660E+00 Vb(Abramov) -0.6451354E+00 Hb(Abramov) -0.2076694E+00 Ex_ueg -0.1161216E+00 Ec_ueg -0.1511131E-01 Delta_ex -0.1120500E+00 Delta_ec 0.1977597E-01 Delta_et -0.2728932E+00 Pxc 0.7684412E+01 Qxc -0.5665968E+01 3,-1 127 3 -1 -0.874030 4.511963 -0.849541 Rho 0.2568138E+00 |GRAD(Rho)| 0.1736071E-14 GRAD(Rho)x -0.3918036E-15 GRAD(Rho)y 0.1632158E-14 GRAD(Rho)z -0.4432761E-15 Laplacian 0.9648835E+00 (-1/4)Del**2(Rho)) -0.2412209E+00 Diamond 0.3670915E+01 Metallicity 0.7410298E+01 Ellipticity 0.5529988E-02 Gb(Abramov) 0.4587337E+00 Vb(Abramov) -0.6762465E+00 Hb(Abramov) -0.2175128E+00 Ex_ueg -0.1205618E+00 Ec_ueg -0.1560914E-01 Delta_ex -0.1185126E+00 Delta_ec 0.2061111E-01 Delta_et -0.2846630E+00 Pxc 0.7723792E+01 Qxc -0.5749940E+01 3,-1 128 3 -1 2.181135 2.896176 2.673319 Rho 0.1668809E+00 |GRAD(Rho)| 0.3829164E-13 GRAD(Rho)x -0.2588559E-13 GRAD(Rho)y 0.4935424E-14 GRAD(Rho)z 0.2778179E-13 Laplacian 0.6492856E+00 (-1/4)Del**2(Rho)) -0.1623214E+00 Diamond 0.1505402E+01 Metallicity 0.5368528E+01 Ellipticity 0.5015624E-01 Gb(Abramov) 0.2534521E+00 Vb(Abramov) -0.3445828E+00 Hb(Abramov) -0.9113071E-01 Ex_ueg -0.6785690E-01 Ec_ueg -0.9532754E-02 Delta_ex -0.7167739E-01 Delta_ec 0.1618794E-01 Delta_et -0.2189011E+00 Pxc 0.7118289E+01 Qxc -0.4427827E+01 3,-1 129 3 -1 0.167594 0.582510 4.862118 Rho 0.3325777E+00 |GRAD(Rho)| 0.8565610E-15 GRAD(Rho)x 0.1409894E-15 GRAD(Rho)y 0.1452979E-15 GRAD(Rho)z -0.8322903E-15 Laplacian -0.1760071E+01 (-1/4)Del**2(Rho)) 0.4400176E+00 Diamond 0.6323737E+01 Metallicity -0.6250359E+01 Ellipticity 0.2916588E-02 Gb(Abramov) 0.1650330E+00 Vb(Abramov) -0.7700836E+00 Hb(Abramov) -0.6050506E+00 Ex_ueg -0.1701803E+00 Ec_ueg -0.2107438E-01 Delta_ex 0.1783517E+00 Delta_ec 0.6068057E-01 Delta_et -0.1466105E+01 Pxc 0.8075220E+01 Qxc 0.2939190E+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 60 119 101 116 92 93 108 91 90 51 95 127 50 124 77 107 111 113 85 84 49 47 44 109 110 62 69 75 60 122 82 71 96 128 83 73 125 103 74 105 106 121 94 97 104 117 120 52 123 126 86 87 115 58 88 56 59 112 129 98 114 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 15 16 17 22 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 14 18 28 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 36 36 36 43 24 42 2.352767 1.859382 1.859824 1.835726 1.729810 1.738892 3.051864 2.328898 1.922084 1.947290 1.717331 2.027937 1.926717 2.567857 1.728040 1.775419 1.964879 1.934632 2.179241 2.030316 2.053717 1.723161 2.083602 1.725262 2.311796 1.884398 1.890787 2.068395 1.986703 1.723059 2.482877 1.878386 1.880767 1.788609 2.271163 1.915005 1.979405 1.987893 1.953458 1.718460 2.194479 1.745493 1.952706 2.329567 1.735313 2.030533 2.432579 1.843255 1.728338 1.843266 1.851161 1.663178 3.085888 3.101671 1.633906 1.652988 1.652619 0.979964 3.267086 0.980433 2.353481 1.859570 1.860248 1.836197 1.729821 1.739097 3.057679 2.329619 1.922918 1.947528 1.717342 2.028760 1.927405 2.568154 1.728061 1.775627 1.965170 1.935155 2.180415 2.031731 2.054112 1.723232 2.084426 1.725284 2.312407 1.884783 1.891274 2.069283 1.987311 1.723070 2.483423 1.878622 1.881273 1.788813 2.271918 1.915892 1.979661 1.988689 1.954187 1.718470 2.195336 1.745530 1.953069 2.329951 1.735330 2.031305 2.432949 1.843556 1.728346 1.843617 1.851499 1.663434 3.096287 3.122868 1.633920 1.653003 1.652662 0.980200 3.294672 0.980678 27 24 23 25 21 21 33 32 25 23 21 25 23 29 21 22 23 25 25 24 25 22 25 21 27 26 26 25 25 21 29 23 23 22 28 23 27 25 23 21 25 22 23 27 22 25 27 22 21 22 22 21 33 35 23 21 21 20 35 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 Si O O O O O H H 2.5156 -0.6710 2.5295 2.4465 2.1796 2.5271 2.5354 -0.7232 -0.7303 2.5410 2.4351 2.5251 -1.1594 -0.9483 -1.1871 -1.1476 -0.7070 -0.9596 -0.7766 -0.9589 -0.7444 -0.8616 -0.7215 -0.9747 -0.9821 -0.7090 -0.9528 -0.6866 -0.7403 -0.7454 -0.9408 -0.9517 -0.9716 -0.9434 -0.9584 2.2153 -0.7041 -0.8872 -0.9297 -0.9520 -0.7414 0.3106 0.3070 2.0834 1.9803 2.1049 2.1047 2.0142 2.0935 2.0781 1.9758 1.9773 2.1038 2.1138 2.0710 1.8985 1.9230 1.8945 1.8953 1.8877 1.9342 1.9656 1.9343 1.9745 1.9565 1.8886 1.9300 1.9298 1.9782 1.9356 1.9833 1.9689 1.9746 1.9525 1.9484 1.9490 1.9513 1.9484 2.3194 1.9780 1.9616 1.9487 1.9489 1.9749 0.5877 0.5919 6.0954 4.6576 6.1025 6.1007 6.1223 6.0828 6.0793 4.7090 4.7139 6.1039 6.0816 6.0880 5.2312 4.9931 5.2625 5.2255 4.7857 4.9961 4.7762 4.9925 4.7321 4.8704 4.7989 5.0135 5.0224 4.6906 4.9853 4.6685 4.7342 4.7327 4.9523 4.9676 4.9863 4.9552 4.9764 6.8626 4.6860 4.8867 4.9472 4.9709 4.7285 0.1017 0.1012 3.2780 0.0330 3.2341 3.3202 3.6839 3.2674 3.2799 0.0384 0.0391 3.2218 3.3415 3.2886 0.0297 0.0322 0.0301 0.0267 0.0337 0.0293 0.0348 0.0321 0.0379 0.0346 0.0340 0.0312 0.0299 0.0402 0.0319 0.0349 0.0371 0.0381 0.0360 0.0357 0.0362 0.0370 0.0336 0.6027 0.0402 0.0389 0.0337 0.0322 0.0380 0.0000 0.0000 14.0276 0.0000 14.0290 14.0278 0.0000 14.0292 14.0273 0.0000 0.0000 14.0295 14.0280 14.0274 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 Si O O O O O H H 2.472621 -0.959194 2.542011 2.476867 3.115123 2.527028 2.477319 -0.746286 -0.751108 2.549213 2.490660 2.462688 -1.086568 -1.037856 -1.069363 -1.063284 -0.537986 -1.047320 -0.814029 -0.932652 -0.769107 -0.881706 -0.545160 -0.943127 -0.944217 -0.722399 -0.937975 -0.957796 -0.785963 -0.772548 -0.904169 -0.908186 -0.913924 -0.901173 -0.922045 1.757433 -0.717794 -0.864971 -1.001528 -0.917866 -0.766611 0.124601 0.128348 1.948106 -0.746356 1.963349 1.929884 2.337220 1.953795 1.955944 -0.625291 -0.620243 1.964934 1.942624 1.948469 -0.830313 -0.874498 -0.784331 -0.782064 -0.709767 -0.817484 -0.712129 -0.695409 -0.642995 -0.692032 -0.718110 -0.696786 -0.691101 -0.592501 -0.703068 -0.706414 -0.671289 -0.638646 -0.739263 -0.721866 -0.737436 -0.722671 -0.733365 1.354594 -0.589011 -0.718672 -0.815903 -0.740945 -0.635200 0.401445 0.404798 2.011525 -0.752930 2.071537 2.001659 2.411807 2.043782 2.065669 -0.592330 -0.607628 2.108428 2.023475 2.033514 -0.877161 -0.877748 -0.824771 -0.831082 -0.732502 -0.907910 -0.697060 -0.785061 -0.610394 -0.747735 -0.682888 -0.801818 -0.801069 -0.568606 -0.774673 -0.698948 -0.652555 -0.620991 -0.774120 -0.788193 -0.767204 -0.777762 -0.794701 1.375382 -0.579072 -0.741355 -0.867670 -0.801009 -0.607236 0.376086 0.421324 -8.71262388 7.45469857 7.91047096 13.93046648 -22.04457779 -18.20930112 -12.44722333 -4.51045322 13.87086115 26.55503102 -312.7460 318.9958 -59.4176 -301.1658 -6.1054 -360.4390 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 0 Apr16-2024 20:52:46 Nodes: 1 Procs: 1 Apr16-2024 20:52:47 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Apr16-2024 20:52:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 20:52:49 Nodes: 1 Procs: 1 Apr16-2024 20:52:50 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 20:52:52 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -12.84767603 -13.01515311 -13.10532418 -13.13958681 -13.16914653 -13.17775196 -13.18222292 -13.19388915 -13.19609458 -13.20034890 -13.20222894 -13.20383780 -13.20441642 -13.20483206 -13.20505778 -13.20548275 -13.20577291 -13.20611485 -13.20655952 -13.20676516 -13.20751540 -13.20962544 -13.19241202 -13.19252832 -13.08525417 -13.17736805 -13.20513987 -13.20626097 -13.21495070 -13.21702651 -13.21815080 -13.21966364 -13.22310112 -13.22677028 -13.22940048 -13.23255875 -13.23416400 -13.23600573 -13.23734583 -13.23789163 -13.23901528 -13.23997759 -13.23983073 -13.23856115 -13.23078056 -13.23828925 -13.23297410 -13.23728546 -13.24086044 -13.24111077 -13.24133110 -13.24134870 -13.24151370 -13.24148137 -13.24163269 -13.24156233 -13.24170461 -13.24158959 -13.24187774 -13.24191741 -13.24229166 -13.24234756 -13.24242097 -13.24256453 -13.24264867 -13.24274827 -13.24285862 -13.24295427 -13.24300936 -13.24331660 -13.24337033 -13.24348302 -13.24352847 -13.24366116 -13.24369887 -13.24377493 -13.24381602 -13.24387997 -13.24394101 -13.24400357 -13.24406264 -13.24412042 -13.24415429 -13.24417548 -13.24421447 -13.24425544 -13.24428773 -13.24431815 -13.24435177 -13.24438973 -13.24443290 -13.24449742 -13.24456444 -13.24462237 -13.24468249 -13.24480791 -13.24489666 -13.24502642 -13.24517603 -13.24526640 -13.24532359 -13.24539215 -13.24548336 -13.24553893 -13.24563518 -13.24567361 -13.24570039 -13.24573438 -13.24575357 -13.24576627 -13.24579477 -13.24583149 -13.24585248 -13.24587360 -13.24588276 -13.24589131 GEOMETRY CONVERGED