ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.39 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 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.68 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 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 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 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Mar18-2024 18:33:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 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 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Mar18-2024 18:33:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:24 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) 1.30 0.07 1.43 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 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Mar18-2024 18:33:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 18:33:24 Nodes: 1 Procs: 1 Mar18-2024 18:33:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 18:33:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1398.1005609999986 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar18-2024 18:33:25 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar18-2024 18:33:23 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar18-2024 18:33:22 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar18-2024 18:33:21 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar18-2024 18:33:20 1 1 Hydrogen TZP 1 1 -9.27223365 0.01927723 0.00100000 F 0.00564046 0.00066667 F 0.01927723 0.00564046 0.02952132 0.01000000 F 0.00787110 0.00666667 F Cartesian 1398.1005609999986 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351.126612 674.092664 989.534390 361.943392 1848.276009 2880.639890 1550.505068 2464.088921 2071.900895 1358.098719 332.688768 193.577645 951.342341 218.949465 361.804383 433.975714 123.965631 384.073904 128.688881 538.817169 104.371457 266.398370 318.259262 247.077852 132.035005 377.565298 833.586903 630.360643 551.791987 506.912209 1056.136743 963.634293 753.930570 18548.209822 21510.100344 1122.306591 6780.822240 1561.478159 1310.609147 4881.763258 3036.343096 441.171765 2001.914360 1570.992746 1586.955669 2594.792661 970.403131 2097.982703 1240.655993 380.522525 153.043664 369.545368 146.124321 2001.529099 3461.847206 238.226506 -0.814957 -1.357074 -3.674536 0.000000 0.000000 0.000000 0.211827 1.878642 7.097034 0.549950 0.914343 3.913857 0.311800 1.117097 10.360876 7.919028 3.959641 2.305310 7.148442 19.465570 1.558725 4.102739 1.800839 5.892468 10.653258 7.084190 4.219313 3.141677 18.601178 37.344181 55.742871 21.029649 111.357128 177.608292 98.704325 160.033973 137.583023 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 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 -7.565 -7.499 -7.441 -7.425 -7.345 -7.258 -7.239 -7.206 -7.194 -7.133 -3.521 -3.455 -3.134 -2.915 -2.820 -2.611 -2.568 -2.499 -2.347 -2.271 A A A A A A A A A A A A A A A A A A A A 0.00000000037678 0.00029724017100 0.00023430627990 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 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 42 15 1 -0.165058 -2.462175 2.609447 0.084936 2.297245 -2.593860 2.729966 2.065081 -0.432362 -2.881272 0.453479 -1.859426 2.337281 -0.086965 2.595430 1.626193 -1.888834 2.908242 0.428458 0.951896 -3.632049 -3.358621 0.569931 -3.528302 3.740203 0.908426 -1.235073 -2.895846 -1.487379 -1.773006 -0.098971 -2.415071 -1.803252 0.385587 -0.296620 1.504333 -1.458013 -0.201576 -0.235777 0.645714 1.197314 -0.580611 -0.984057 1.789222 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Rho 0.3189762E+03 3,-3 11 3 -3 -0.098971 -2.415071 -1.803252 Rho 0.3195060E+03 3,-3 12 3 -3 0.385587 -0.296620 1.504333 Rho 0.3187355E+03 3,-3 13 3 -3 -1.458013 -0.201576 -0.235777 Rho 0.3187775E+03 3,-3 14 3 -3 0.645714 1.197314 -0.580611 Rho 0.3187550E+03 3,-3 15 3 -3 -0.984057 1.789222 1.345264 Rho 0.3186838E+03 3,-3 16 3 -3 -2.155597 -4.145552 -1.236685 Rho 0.3194830E+03 3,-3 17 3 -3 -4.250298 0.986092 -0.940558 Rho 0.3193730E+03 3,-3 18 3 -3 2.495793 1.355469 1.335940 Rho 0.3187610E+03 3,-3 19 3 -3 1.758965 2.924326 -1.894035 Rho 0.3189171E+03 3,-3 20 3 -3 -0.299491 3.614510 -3.660806 Rho 0.3193364E+03 3,-3 21 3 -3 -1.643396 1.948001 -1.811790 Rho 0.3188250E+03 3,-3 22 3 -3 -1.226721 -1.601756 3.680726 Rho 0.3193501E+03 3,-3 23 3 -3 1.982373 0.739598 4.076351 Rho 0.3193666E+03 3,-3 24 3 -3 -1.061710 -2.710905 0.954003 Rho 0.3188022E+03 3,-3 25 3 -3 3.766659 3.407441 -0.047550 Rho 0.3193354E+03 3,-3 26 3 -3 -0.097882 -4.077283 3.248029 Rho 0.3193342E+03 3,-3 27 3 -3 4.012822 -0.540884 2.694805 Rho 0.3193392E+03 3,-3 28 3 -3 -1.558739 -2.559647 -0.894826 Rho 0.1240649E+06 3,-3 29 3 -3 -0.340404 0.606226 0.480082 Rho 0.2439558E+04 3,-3 30 3 -3 -1.410075 2.473088 0.783416 Rho 0.4513466E+00 3,-3 31 3 -1 -1.878009 -3.408228 -1.078265 Rho 0.2325839E+00 |GRAD(Rho)| 0.3375023E-12 GRAD(Rho)x 0.1088636E-12 GRAD(Rho)y 0.3146260E-12 GRAD(Rho)z 0.5538006E-13 Laplacian 0.8436098E+00 (-1/4)Del**2(Rho)) -0.2109024E+00 Diamond 0.2874776E+01 Metallicity 0.7185179E+01 Ellipticity 0.1800061E-01 Gb(Abramov) 0.3931636E+00 Vb(Abramov) -0.5754248E+00 Hb(Abramov) -0.1822612E+00 Ex_ueg -0.1056391E+00 Ec_ueg -0.1392797E-01 Delta_ex -0.1011044E+00 Delta_ec 0.1882655E-01 Delta_et -0.2605423E+00 Pxc 0.7584673E+01 Qxc -0.5370307E+01 3,-1 32 3 +1 -0.706591 -1.206514 0.765603 Rho 0.9478369E-02 |GRAD(Rho)| 0.3544679E-15 GRAD(Rho)x -0.2936557E-15 GRAD(Rho)y 0.1781699E-15 GRAD(Rho)z -0.8757451E-16 Laplacian 0.4311586E-01 (-1/4)Del**2(Rho)) -0.1077897E-01 Diamond 0.1391197E-02 Metallicity 0.6784723E+00 Ellipticity -0.1377935E+01 Gb(Abramov) 0.8404849E-02 Vb(Abramov) -0.6030732E-02 Hb(Abramov) 0.2374117E-02 Ex_ueg -0.1481483E-02 Ec_ueg -0.3444501E-03 Delta_ex -0.2048187E-02 Delta_ec 0.6587990E-03 Delta_et -0.4575532E-02 Pxc 0.4301008E+01 Qxc -0.3108971E+01 3,+1 33 3 -1 0.109166 -1.339328 2.025280 Rho 0.3608876E-01 |GRAD(Rho)| 0.1903934E-09 GRAD(Rho)x -0.4087320E-10 GRAD(Rho)y -0.1647437E-09 GRAD(Rho)z 0.8624693E-10 Laplacian 0.1458783E+00 (-1/4)Del**2(Rho)) -0.3646958E-01 Diamond 0.4714149E-01 Metallicity 0.1861697E+01 Ellipticity 0.1417085E+00 Gb(Abramov) 0.3562894E-01 Vb(Abramov) -0.3478830E-01 Hb(Abramov) 0.8406432E-03 Ex_ueg -0.8808074E-02 Ec_ueg -0.1661742E-02 Delta_ex -0.1105021E-01 Delta_ec 0.4317149E-02 Delta_et -0.4172183E-01 Pxc 0.5300508E+01 Qxc -0.2559607E+01 3,-1 34 3 -1 -0.776351 -2.483508 -1.382572 Rho 0.2352087E+00 |GRAD(Rho)| 0.2520595E-10 GRAD(Rho)x 0.2133370E-10 GRAD(Rho)y 0.2135257E-11 GRAD(Rho)z -0.1325345E-10 Laplacian 0.8232707E+00 (-1/4)Del**2(Rho)) -0.2058177E+00 Diamond 0.2882991E+01 Metallicity 0.7501696E+01 Ellipticity 0.2458550E-02 Gb(Abramov) 0.3945420E+00 Vb(Abramov) -0.5832664E+00 Hb(Abramov) -0.1887244E+00 Ex_ueg -0.1072316E+00 Ec_ueg -0.1410853E-01 Delta_ex -0.9917083E-01 Delta_ec 0.1869686E-01 Delta_et -0.2605206E+00 Pxc 0.7600480E+01 Qxc -0.5304143E+01 3,-1 35 3 +1 1.225499 0.864348 0.839372 Rho 0.1387982E-01 |GRAD(Rho)| 0.1309465E-16 GRAD(Rho)x -0.1118213E-16 GRAD(Rho)y -0.3534483E-17 GRAD(Rho)z -0.5825575E-17 Laplacian 0.6327459E-01 (-1/4)Del**2(Rho)) -0.1581865E-01 Diamond 0.3360133E-02 Metallicity 0.8730185E+00 Ellipticity -0.1506234E+01 Gb(Abramov) 0.1284743E-01 Vb(Abramov) -0.9876207E-02 Hb(Abramov) 0.2971221E-02 Ex_ueg -0.2463562E-02 Ec_ueg -0.5470288E-03 Delta_ex -0.3295465E-02 Delta_ec 0.9334792E-03 Delta_et -0.7172348E-02 Pxc 0.4503532E+01 Qxc -0.3530303E+01 3,+1 36 3 -1 -0.041553 0.244647 0.897116 Rho 0.2067540E+00 |GRAD(Rho)| 0.1648091E-12 GRAD(Rho)x -0.8053932E-13 GRAD(Rho)y 0.1133063E-12 GRAD(Rho)z -0.8852770E-13 Laplacian 0.7534237E+00 (-1/4)Del**2(Rho)) -0.1883559E+00 Diamond 0.2495095E+01 Metallicity 0.6611962E+01 Ellipticity 0.3054616E-01 Gb(Abramov) 0.3331377E+00 Vb(Abramov) -0.4779194E+00 Hb(Abramov) -0.1447817E+00 Ex_ueg -0.9029359E-01 Ec_ueg -0.1217127E-01 Delta_ex -0.8932159E-01 Delta_ec 0.2047795E-01 Delta_et -0.2927234E+00 Pxc 0.7418586E+01 Qxc -0.4361842E+01 3,-1 37 3 -1 0.060271 0.849390 0.054226 Rho 0.1987194E+00 |GRAD(Rho)| 0.4771555E-15 GRAD(Rho)x 0.4038271E-15 GRAD(Rho)y 0.1475716E-15 GRAD(Rho)z -0.2069389E-15 Laplacian 0.6849830E+00 (-1/4)Del**2(Rho)) -0.1712458E+00 Diamond 0.2142699E+01 Metallicity 0.6807699E+01 Ellipticity 0.4387571E-01 Gb(Abramov) 0.3084621E+00 Vb(Abramov) -0.4456784E+00 Hb(Abramov) -0.1372163E+00 Ex_ueg -0.8564565E-01 Ec_ueg -0.1163236E-01 Delta_ex -0.8027372E-01 Delta_ec 0.1855922E-01 Delta_et -0.2632326E+00 Pxc 0.7362706E+01 Qxc -0.4325274E+01 3,-1 38 3 -1 0.974970 2.616172 -2.206784 Rho 0.1516875E+00 |GRAD(Rho)| 0.1896440E-15 GRAD(Rho)x -0.1750715E-15 GRAD(Rho)y 0.7289227E-16 GRAD(Rho)z -0.1233280E-17 Laplacian 0.5793943E+00 (-1/4)Del**2(Rho)) -0.1448486E+00 Diamond 0.1203932E+01 Metallicity 0.5131235E+01 Ellipticity 0.4713111E-01 Gb(Abramov) 0.2204410E+00 Vb(Abramov) -0.2960335E+00 Hb(Abramov) -0.7559248E-01 Ex_ueg -0.5974727E-01 Ec_ueg -0.8551625E-02 Delta_ex -0.6252943E-01 Delta_ec 0.1490337E-01 Delta_et -0.1992714E+00 Pxc 0.6986657E+01 Qxc -0.4195657E+01 3,-1 39 3 -1 1.641468 1.609948 -0.480996 Rho 0.6276995E-01 |GRAD(Rho)| 0.3849130E-16 GRAD(Rho)x -0.2420481E-16 GRAD(Rho)y 0.2873390E-16 GRAD(Rho)z 0.8370803E-17 Laplacian 0.2606596E+00 (-1/4)Del**2(Rho)) -0.6516489E-01 Diamond 0.1797788E+00 Metallicity 0.2620952E+01 Ellipticity 0.2011490E-01 Gb(Abramov) 0.7190894E-01 Vb(Abramov) -0.7865299E-01 Hb(Abramov) -0.6744048E-02 Ex_ueg -0.1842415E-01 Ec_ueg -0.3132042E-02 Delta_ex -0.2272334E-01 Delta_ec 0.7739597E-02 Delta_et -0.8650182E-01 Pxc 0.5882471E+01 Qxc -0.2935985E+01 3,-1 40 3 -1 3.279942 1.438701 -0.867995 Rho 0.2471693E+00 |GRAD(Rho)| 0.1291759E-10 GRAD(Rho)x 0.7537411E-11 GRAD(Rho)y -0.8616467E-11 GRAD(Rho)z -0.5983982E-11 Laplacian 0.8757415E+00 (-1/4)Del**2(Rho)) -0.2189354E+00 Diamond 0.3235236E+01 Metallicity 0.7659989E+01 Ellipticity 0.1037064E-01 Gb(Abramov) 0.4254640E+00 Vb(Abramov) -0.6319927E+00 Hb(Abramov) -0.2065286E+00 Ex_ueg -0.1145630E+00 Ec_ueg -0.1493611E-01 Delta_ex -0.1067598E+00 Delta_ec 0.1941668E-01 Delta_et -0.2702932E+00 Pxc 0.7670202E+01 Qxc -0.5498355E+01 3,-1 41 3 -1 3.290325 2.792774 -0.224003 Rho 0.2428226E+00 |GRAD(Rho)| 0.2375352E-10 GRAD(Rho)x 0.1406714E-10 GRAD(Rho)y 0.1839390E-10 GRAD(Rho)z 0.5292435E-11 Laplacian 0.8939722E+00 (-1/4)Del**2(Rho)) -0.2234930E+00 Diamond 0.3194596E+01 Metallicity 0.7285138E+01 Ellipticity 0.2632190E-01 Gb(Abramov) 0.4203583E+00 Vb(Abramov) -0.6172236E+00 Hb(Abramov) -0.1968653E+00 Ex_ueg -0.1118847E+00 Ec_ueg -0.1463445E-01 Delta_ex -0.1082780E+00 Delta_ec 0.1956833E-01 Delta_et -0.2706576E+00 Pxc 0.7645293E+01 Qxc -0.5533328E+01 3,-1 42 3 -1 1.322214 -0.170310 2.013479 Rho 0.6515552E-01 |GRAD(Rho)| 0.9991659E-11 GRAD(Rho)x 0.8079788E-11 GRAD(Rho)y 0.2479722E-12 GRAD(Rho)z 0.5872716E-11 Laplacian 0.2715714E+00 (-1/4)Del**2(Rho)) -0.6789284E-01 Diamond 0.1971597E+00 Metallicity 0.2676997E+01 Ellipticity 0.2791690E-01 Gb(Abramov) 0.7555338E-01 Vb(Abramov) -0.8321392E-01 Hb(Abramov) -0.7660539E-02 Ex_ueg -0.1936362E-01 Ec_ueg -0.3268321E-02 Delta_ex -0.2390542E-01 Delta_ec 0.8067250E-02 Delta_et -0.9101155E-01 Pxc 0.5924640E+01 Qxc -0.2963267E+01 3,-1 43 3 -1 -0.793472 0.283746 0.184524 Rho 0.2039863E+00 |GRAD(Rho)| 0.4568539E-13 GRAD(Rho)x 0.3303205E-13 GRAD(Rho)y 0.2262450E-13 GRAD(Rho)z 0.2200389E-13 Laplacian 0.7260023E+00 (-1/4)Del**2(Rho)) -0.1815006E+00 Diamond 0.2341046E+01 Metallicity 0.6709292E+01 Ellipticity 0.2724727E-01 Gb(Abramov) 0.3239571E+00 Vb(Abramov) -0.4664136E+00 Hb(Abramov) -0.1424565E+00 Ex_ueg -0.8868557E-01 Ec_ueg -0.1198522E-01 Delta_ex -0.8561985E-01 Delta_ec 0.1951022E-01 Delta_et -0.2775376E+00 Pxc 0.7399577E+01 Qxc -0.4388461E+01 3,-1 44 3 +1 -0.902916 1.184510 -0.856228 Rho 0.1531462E-01 |GRAD(Rho)| 0.1534845E-16 GRAD(Rho)x 0.1121133E-16 GRAD(Rho)y 0.1041512E-16 GRAD(Rho)z 0.1185846E-17 Laplacian 0.6603233E-01 (-1/4)Del**2(Rho)) -0.1650808E-01 Diamond 0.3977710E-02 Metallicity 0.9855985E+00 Ellipticity -0.1631893E+01 Gb(Abramov) 0.1371711E-01 Vb(Abramov) -0.1092614E-01 Hb(Abramov) 0.2790970E-02 Ex_ueg -0.2808837E-02 Ec_ueg -0.6146667E-03 Delta_ex -0.3521669E-02 Delta_ec 0.9608911E-03 Delta_et -0.7574376E-02 Pxc 0.4569691E+01 Qxc -0.3665003E+01 3,+1 45 3 -1 -0.129451 -3.336287 2.956453 Rho 0.2434506E+00 |GRAD(Rho)| 0.6412904E-14 GRAD(Rho)x -0.5153250E-14 GRAD(Rho)y -0.3816175E-14 GRAD(Rho)z 0.7849624E-16 Laplacian 0.8862234E+00 (-1/4)Del**2(Rho)) -0.2215558E+00 Diamond 0.3180606E+01 Metallicity 0.7380537E+01 Ellipticity 0.1639174E-01 Gb(Abramov) 0.4202374E+00 Vb(Abramov) -0.6189189E+00 Hb(Abramov) -0.1986816E+00 Ex_ueg -0.1122706E+00 Ec_ueg -0.1467797E-01 Delta_ex -0.1074321E+00 Delta_ec 0.1941953E-01 Delta_et -0.2687808E+00 Pxc 0.7648921E+01 Qxc -0.5532167E+01 3,-1 46 3 +1 1.014668 2.034844 -1.361196 Rho 0.3406177E-01 |GRAD(Rho)| 0.6676892E-16 GRAD(Rho)x -0.2089946E-16 GRAD(Rho)y -0.4516011E-16 GRAD(Rho)z 0.4451815E-16 Laplacian 0.1450459E+00 (-1/4)Del**2(Rho)) -0.3626147E-01 Diamond 0.2901118E-01 Metallicity 0.1700408E+01 Ellipticity -0.4567566E+01 Gb(Abramov) 0.3445086E-01 Vb(Abramov) -0.3264026E-01 Hb(Abramov) 0.1810607E-02 Ex_ueg -0.8154701E-02 Ec_ueg -0.1554959E-02 Delta_ex -0.9802735E-02 Delta_ec 0.2455880E-02 Delta_et -0.2333266E-01 Pxc 0.5244320E+01 Qxc -0.3991537E+01 3,+1 47 3 +1 0.647512 -1.284589 2.197505 Rho 0.2985896E-01 |GRAD(Rho)| 0.6988775E-16 GRAD(Rho)x 0.1284237E-16 GRAD(Rho)y -0.5248035E-16 GRAD(Rho)z 0.4433039E-16 Laplacian 0.1219635E+00 (-1/4)Del**2(Rho)) -0.3049088E-01 Diamond 0.1803538E-01 Metallicity 0.1623707E+01 Ellipticity -0.2511259E+01 Gb(Abramov) 0.2857863E-01 Vb(Abramov) -0.2666638E-01 Hb(Abramov) 0.1912250E-02 Ex_ueg -0.6841500E-02 Ec_ueg -0.1336335E-02 Delta_ex -0.7755754E-02 Delta_ec 0.1711900E-02 Delta_et -0.1580523E-01 Pxc 0.5119601E+01 Qxc -0.4530494E+01 3,+1 48 3 -1 2.598894 1.676487 0.503721 Rho 0.1456059E+00 |GRAD(Rho)| 0.1350386E-13 GRAD(Rho)x 0.2109647E-14 GRAD(Rho)y 0.5372791E-14 GRAD(Rho)z -0.1220806E-13 Laplacian 0.6143275E+00 (-1/4)Del**2(Rho)) -0.1535819E+00 Diamond 0.1210706E+01 Metallicity 0.4520412E+01 Ellipticity 0.1005334E-01 Gb(Abramov) 0.2180968E+00 Vb(Abramov) -0.2826118E+00 Hb(Abramov) -0.6451495E-01 Ex_ueg -0.5657488E-01 Ec_ueg -0.8162823E-02 Delta_ex -0.6559142E-01 Delta_ec 0.1587673E-01 Delta_et -0.2108484E+00 Pxc 0.6930798E+01 Qxc -0.4131292E+01 3,-1 49 3 -1 2.196129 2.506331 -1.204080 Rho 0.1388083E+00 |GRAD(Rho)| 0.9475069E-16 GRAD(Rho)x 0.4742029E-16 GRAD(Rho)y 0.7761532E-16 GRAD(Rho)z 0.2654940E-16 Laplacian 0.5367379E+00 (-1/4)Del**2(Rho)) -0.1341845E+00 Diamond 0.1005688E+01 Metallicity 0.4777604E+01 Ellipticity 0.4624689E-01 Gb(Abramov) 0.1963030E+00 Vb(Abramov) -0.2584216E+00 Hb(Abramov) -0.6211856E-01 Ex_ueg -0.5308101E-01 Ec_ueg -0.7730982E-02 Delta_ex -0.5672055E-01 Delta_ec 0.1417059E-01 Delta_et -0.1871177E+00 Pxc 0.6866011E+01 Qxc -0.4002695E+01 3,-1 50 3 -1 3.244529 -0.334082 2.648383 Rho 0.2431036E+00 |GRAD(Rho)| 0.2052424E-13 GRAD(Rho)x -0.1972326E-13 GRAD(Rho)y 0.5559978E-14 GRAD(Rho)z -0.1150616E-14 Laplacian 0.8966860E+00 (-1/4)Del**2(Rho)) -0.2241715E+00 Diamond 0.3211313E+01 Metallicity 0.7277104E+01 Ellipticity 0.2663807E-01 Gb(Abramov) 0.4213342E+00 Vb(Abramov) -0.6184969E+00 Hb(Abramov) -0.1971627E+00 Ex_ueg -0.1120573E+00 Ec_ueg -0.1465392E-01 Delta_ex -0.1086529E+00 Delta_ec 0.1964481E-01 Delta_et -0.2718320E+00 Pxc 0.7646918E+01 Qxc -0.5530872E+01 3,-1 51 3 -1 -2.123585 0.137777 -1.014225 Rho 0.6423210E-01 |GRAD(Rho)| 0.3692458E-15 GRAD(Rho)x -0.2426665E-15 GRAD(Rho)y 0.8282203E-16 GRAD(Rho)z -0.2656990E-15 Laplacian 0.2653933E+00 (-1/4)Del**2(Rho)) -0.6634832E-01 Diamond 0.1878313E+00 Metallicity 0.2674916E+01 Ellipticity 0.2967905E-01 Gb(Abramov) 0.7381158E-01 Vb(Abramov) -0.8127483E-01 Hb(Abramov) -0.7463253E-02 Ex_ueg -0.1899858E-01 Ec_ueg -0.3215490E-02 Delta_ex -0.2324102E-01 Delta_ec 0.7821784E-02 Delta_et -0.8789534E-01 Pxc 0.5908457E+01 Qxc -0.2971319E+01 3,-1 52 3 -1 -2.867468 -0.576602 -1.801818 Rho 0.1426596E+00 |GRAD(Rho)| 0.1087209E-15 GRAD(Rho)x -0.1430808E-16 GRAD(Rho)y -0.1076342E-15 GRAD(Rho)z -0.5512490E-17 Laplacian 0.5483191E+00 (-1/4)Del**2(Rho)) -0.1370798E+00 Diamond 0.1060888E+01 Metallicity 0.4894946E+01 Ellipticity 0.4727051E-01 Gb(Abramov) 0.2032195E+00 Vb(Abramov) -0.2693593E+00 Hb(Abramov) -0.6613975E-01 Ex_ueg -0.5505366E-01 Ec_ueg -0.7975288E-02 Delta_ex -0.5832154E-01 Delta_ec 0.1436501E-01 Delta_et -0.1904553E+00 Pxc 0.6903031E+01 Qxc -0.4059973E+01 3,-1 53 3 -1 -0.606882 1.093546 0.806573 Rho 0.1869040E+00 |GRAD(Rho)| 0.5110664E-15 GRAD(Rho)x -0.2822806E-15 GRAD(Rho)y 0.3315031E-15 GRAD(Rho)z 0.2676045E-15 Laplacian 0.5245373E+00 (-1/4)Del**2(Rho)) -0.1311343E+00 Diamond 0.1596599E+01 Metallicity 0.8026650E+01 Ellipticity 0.8580160E-01 Gb(Abramov) 0.2628511E+00 Vb(Abramov) -0.3945679E+00 Hb(Abramov) -0.1317168E+00 Ex_ueg -0.7892413E-01 Ec_ueg -0.1084644E-01 Delta_ex -0.6108311E-01 Delta_ec 0.1539189E-01 Delta_et -0.2191725E+00 Pxc 0.7276499E+01 Qxc -0.3968525E+01 3,-1 54 3 -1 -0.832205 2.097694 -2.180301 Rho 0.1446197E+00 |GRAD(Rho)| 0.1436128E-15 GRAD(Rho)x 0.1306193E-15 GRAD(Rho)y -0.1093689E-16 GRAD(Rho)z -0.5868244E-16 Laplacian 0.5863464E+00 (-1/4)Del**2(Rho)) -0.1465866E+00 Diamond 0.1141745E+01 Metallicity 0.4682789E+01 Ellipticity 0.1153277E-01 Gb(Abramov) 0.2121301E+00 Vb(Abramov) -0.2776736E+00 Hb(Abramov) -0.6554348E-01 Ex_ueg -0.5606454E-01 Ec_ueg -0.8099991E-02 Delta_ex -0.6245385E-01 Delta_ec 0.1509626E-01 Delta_et -0.2001043E+00 Pxc 0.6921556E+01 Qxc -0.4137041E+01 3,-1 55 3 -1 0.784340 -2.138689 2.760906 Rho 0.1566648E+00 |GRAD(Rho)| 0.5106714E-15 GRAD(Rho)x -0.4508926E-15 GRAD(Rho)y -0.2197542E-15 GRAD(Rho)z -0.9586041E-16 Laplacian 0.6070878E+00 (-1/4)Del**2(Rho)) -0.1517719E+00 Diamond 0.1309305E+01 Metallicity 0.5167900E+01 Ellipticity 0.4021036E-01 Gb(Abramov) 0.2319050E+00 Vb(Abramov) -0.3120380E+00 Hb(Abramov) -0.8013305E-01 Ex_ueg -0.6237544E-01 Ec_ueg -0.8871513E-02 Delta_ex -0.6602111E-01 Delta_ec 0.1545655E-01 Delta_et -0.2075112E+00 Pxc 0.7030981E+01 Qxc -0.4271399E+01 3,-1 56 3 -1 2.146776 0.361261 3.399875 Rho 0.2473613E+00 |GRAD(Rho)| 0.7121879E-15 GRAD(Rho)x 0.2833562E-15 GRAD(Rho)y -0.2898615E-15 GRAD(Rho)z -0.5855776E-15 Laplacian 0.8725521E+00 (-1/4)Del**2(Rho)) -0.2181380E+00 Diamond 0.3222795E+01 Metallicity 0.7697945E+01 Ellipticity 0.1272346E-01 Gb(Abramov) 0.4252945E+00 Vb(Abramov) -0.6324509E+00 Hb(Abramov) -0.2071564E+00 Ex_ueg -0.1146817E+00 Ec_ueg -0.1494946E-01 Delta_ex -0.1063738E+00 Delta_ec 0.1930794E-01 Delta_et -0.2686341E+00 Pxc 0.7671292E+01 Qxc -0.5509331E+01 3,-1 57 3 -1 -3.625888 0.742606 -1.362612 Rho 0.2473432E+00 |GRAD(Rho)| 0.1151634E-10 GRAD(Rho)x -0.9086452E-11 GRAD(Rho)y 0.3536066E-11 GRAD(Rho)z 0.6128516E-11 Laplacian 0.8692860E+00 (-1/4)Del**2(Rho)) -0.2173215E+00 Diamond 0.3207127E+01 Metallicity 0.7725923E+01 Ellipticity 0.1034651E-01 Gb(Abramov) 0.4247159E+00 Vb(Abramov) -0.6321102E+00 Hb(Abramov) -0.2073944E+00 Ex_ueg -0.1146705E+00 Ec_ueg -0.1494820E-01 Delta_ex -0.1059566E+00 Delta_ec 0.1920577E-01 Delta_et -0.2670743E+00 Pxc 0.7671189E+01 Qxc -0.5516917E+01 3,-1 58 3 +1 -1.938837 -1.133321 -0.897786 Rho 0.2954866E-01 |GRAD(Rho)| 0.6069981E-15 GRAD(Rho)x 0.2001617E-15 GRAD(Rho)y -0.5729942E-15 GRAD(Rho)z 0.7722070E-17 Laplacian 0.1241070E+00 (-1/4)Del**2(Rho)) -0.3102676E-01 Diamond 0.1774025E-01 Metallicity 0.1568122E+01 Ellipticity -0.2245784E+01 Gb(Abramov) 0.2879346E-01 Vb(Abramov) -0.2656016E-01 Hb(Abramov) 0.2233297E-02 Ex_ueg -0.6746866E-02 Ec_ueg -0.1320350E-02 Delta_ex -0.7838961E-02 Delta_ec 0.1687893E-02 Delta_et -0.1555495E-01 Pxc 0.5109907E+01 Qxc -0.4644229E+01 3,+1 59 3 -1 -1.486326 -1.340613 -0.548766 Rho 0.3819247E-01 |GRAD(Rho)| 0.1598147E-15 GRAD(Rho)x 0.2355943E-18 GRAD(Rho)y 0.1557647E-15 GRAD(Rho)z 0.3574955E-16 Laplacian 0.1601660E+00 (-1/4)Del**2(Rho)) -0.4004150E-01 Diamond 0.5835453E-01 Metallicity 0.1863541E+01 Ellipticity 0.9374524E-01 Gb(Abramov) 0.3913084E-01 Vb(Abramov) -0.3822017E-01 Hb(Abramov) 0.9106682E-03 Ex_ueg -0.9499237E-02 Ec_ueg -0.1773430E-02 Delta_ex -0.1245455E-01 Delta_ec 0.5008385E-02 Delta_et -0.4917545E-01 Pxc 0.5356419E+01 Qxc -0.2486740E+01 3,-1 60 3 -1 -0.636162 -2.586996 1.721276 Rho 0.1521861E+00 |GRAD(Rho)| 0.1183460E-15 GRAD(Rho)x -0.1057097E-17 GRAD(Rho)y 0.2778268E-16 GRAD(Rho)z 0.1150339E-15 Laplacian 0.6496667E+00 (-1/4)Del**2(Rho)) -0.1624167E+00 Diamond 0.1345589E+01 Metallicity 0.4601305E+01 Ellipticity 0.2937755E-02 Gb(Abramov) 0.2328325E+00 Vb(Abramov) -0.3032484E+00 Hb(Abramov) -0.7041587E-01 Ex_ueg -0.6000929E-01 Ec_ueg -0.8583604E-02 Delta_ex -0.7007514E-01 Delta_ec 0.1652825E-01 Delta_et -0.2207079E+00 Pxc 0.6991153E+01 Qxc -0.4239718E+01 3,-1 61 3 -1 -0.740970 -1.996803 3.191636 Rho 0.2449651E+00 |GRAD(Rho)| 0.4326614E-15 GRAD(Rho)x 0.2862836E-15 GRAD(Rho)y -0.2076247E-15 GRAD(Rho)z -0.2492581E-15 Laplacian 0.8710374E+00 (-1/4)Del**2(Rho)) -0.2177593E+00 Diamond 0.3178305E+01 Metallicity 0.7587235E+01 Ellipticity 0.5192996E-02 Gb(Abramov) 0.4205381E+00 Vb(Abramov) -0.6233169E+00 Hb(Abramov) -0.2027788E+00 Ex_ueg -0.1132029E+00 Ec_ueg -0.1478301E-01 Delta_ex -0.1059119E+00 Delta_ec 0.1931741E-01 Delta_et -0.2686236E+00 Pxc 0.7657631E+01 Qxc -0.5482714E+01 3,-1 62 3 -1 -3.138692 0.515636 -2.763257 Rho 0.2424310E+00 |GRAD(Rho)| 0.3591835E-10 GRAD(Rho)x -0.9742585E-11 GRAD(Rho)y 0.2360943E-11 GRAD(Rho)z -0.3449110E-10 Laplacian 0.9024936E+00 (-1/4)Del**2(Rho)) -0.2256234E+00 Diamond 0.3212938E+01 Metallicity 0.7196961E+01 Ellipticity 0.2543117E-01 Gb(Abramov) 0.4210494E+00 Vb(Abramov) -0.6164754E+00 Hb(Abramov) -0.1954260E+00 Ex_ueg -0.1116441E+00 Ec_ueg -0.1460732E-01 Delta_ex -0.1092332E+00 Delta_ec 0.1970956E-01 Delta_et -0.2723518E+00 Pxc 0.7643025E+01 Qxc -0.5542143E+01 3,-1 63 3 -1 -2.208914 1.235270 -1.838062 Rho 0.1401111E+00 |GRAD(Rho)| 0.1991405E-12 GRAD(Rho)x -0.1404390E-12 GRAD(Rho)y -0.1411681E-12 GRAD(Rho)z 0.2321718E-14 Laplacian 0.5672354E+00 (-1/4)Del**2(Rho)) -0.1418089E+00 Diamond 0.1063778E+01 Metallicity 0.4591672E+01 Ellipticity 0.4722037E-02 Gb(Abramov) 0.2030625E+00 Vb(Abramov) -0.2643162E+00 Hb(Abramov) -0.6125367E-01 Ex_ueg -0.5374630E-01 Ec_ueg -0.7813520E-02 Delta_ex -0.5995874E-01 Delta_ec 0.1472687E-01 Delta_et -0.1943068E+00 Pxc 0.6878628E+01 Qxc -0.4071383E+01 3,-1 64 3 -1 -1.293539 -2.629923 0.080618 Rho 0.1351552E+00 |GRAD(Rho)| 0.1839894E-11 GRAD(Rho)x 0.4463862E-12 GRAD(Rho)y -0.1398167E-12 GRAD(Rho)z 0.1779439E-11 Laplacian 0.5808869E+00 (-1/4)Del**2(Rho)) -0.1452217E+00 Diamond 0.1038520E+01 Metallicity 0.4222565E+01 Ellipticity 0.4355793E-02 Gb(Abramov) 0.1990158E+00 Vb(Abramov) -0.2528100E+00 Hb(Abramov) -0.5379412E-01 Ex_ueg -0.5122660E-01 Ec_ueg -0.7500118E-02 Delta_ex -0.6081332E-01 Delta_ec 0.1511642E-01 Delta_et -0.1981477E+00 Pxc 0.6830106E+01 Qxc -0.4022997E+01 3,-1 65 3 -1 -2.256932 -1.976148 -1.346609 Rho 0.1396773E+00 |GRAD(Rho)| 0.1810447E-13 GRAD(Rho)x -0.1715738E-13 GRAD(Rho)y 0.2177295E-14 GRAD(Rho)z 0.5353079E-14 Laplacian 0.5379596E+00 (-1/4)Del**2(Rho)) -0.1344899E+00 Diamond 0.1003339E+01 Metallicity 0.4816593E+01 Ellipticity 0.4257738E-01 Gb(Abramov) 0.1976238E+00 Vb(Abramov) -0.2607577E+00 Hb(Abramov) -0.6313388E-01 Ex_ueg -0.5352453E-01 Ec_ueg -0.7786024E-02 Delta_ex -0.5680177E-01 Delta_ec 0.1394243E-01 Delta_et -0.1837980E+00 Pxc 0.6874437E+01 Qxc -0.4074023E+01 3,-1 66 3 -1 -0.122843 3.010397 -3.171534 Rho 0.2433251E+00 |GRAD(Rho)| 0.3900247E-15 GRAD(Rho)x 0.1355253E-16 GRAD(Rho)y -0.1316221E-15 GRAD(Rho)z -0.3668940E-15 Laplacian 0.8971341E+00 (-1/4)Del**2(Rho)) -0.2242835E+00 Diamond 0.3208230E+01 Metallicity 0.7284513E+01 Ellipticity 0.2054057E-01 Gb(Abramov) 0.4218217E+00 Vb(Abramov) -0.6193599E+00 Hb(Abramov) -0.1975382E+00 Ex_ueg -0.1121935E+00 Ec_ueg -0.1466927E-01 Delta_ex -0.1086902E+00 Delta_ec 0.1957267E-01 Delta_et -0.2704949E+00 Pxc 0.7648197E+01 Qxc -0.5553165E+01 3,-1 67 3 -1 2.415522 0.669774 1.911298 Rho 0.1448484E+00 |GRAD(Rho)| 0.4734059E-15 GRAD(Rho)x -0.2900071E-16 GRAD(Rho)y 0.3974956E-15 GRAD(Rho)z -0.2554787E-15 Laplacian 0.6114928E+00 (-1/4)Del**2(Rho)) -0.1528732E+00 Diamond 0.1196663E+01 Metallicity 0.4502060E+01 Ellipticity 0.3965875E-02 Gb(Abramov) 0.2166228E+00 Vb(Abramov) -0.2803725E+00 Hb(Abramov) -0.6374964E-01 Ex_ueg -0.5618278E-01 Ec_ueg -0.8114556E-02 Delta_ex -0.6519594E-01 Delta_ec 0.1580634E-01 Delta_et -0.2097148E+00 Pxc 0.6923704E+01 Qxc -0.4124671E+01 3,-1 68 3 -1 0.271676 1.568721 -3.158975 Rho 0.2465766E+00 |GRAD(Rho)| 0.4363008E-15 GRAD(Rho)x -0.4702727E-16 GRAD(Rho)y -0.2862294E-16 GRAD(Rho)z 0.4328135E-15 Laplacian 0.8772727E+00 (-1/4)Del**2(Rho)) -0.2193182E+00 Diamond 0.3229457E+01 Metallicity 0.7616081E+01 Ellipticity 0.6211774E-02 Gb(Abramov) 0.4246029E+00 Vb(Abramov) -0.6298877E+00 Hb(Abramov) -0.2052847E+00 Ex_ueg -0.1141968E+00 Ec_ueg -0.1489492E-01 Delta_ex -0.1068686E+00 Delta_ec 0.1944550E-01 Delta_et -0.2705876E+00 Pxc 0.7666834E+01 Qxc -0.5495803E+01 3,-1 69 3 -1 0.349903 1.725243 -1.539862 Rho 0.5013144E-01 |GRAD(Rho)| 0.7398870E-13 GRAD(Rho)x 0.6870472E-13 GRAD(Rho)y -0.1174182E-13 GRAD(Rho)z 0.2482172E-13 Laplacian 0.2039081E+00 (-1/4)Del**2(Rho)) -0.5097701E-01 Diamond 0.1035450E+00 Metallicity 0.2303363E+01 Ellipticity 0.4241358E-01 Gb(Abramov) 0.5355444E-01 Vb(Abramov) -0.5613186E-01 Hb(Abramov) -0.2577424E-02 Ex_ueg -0.1365207E-01 Ec_ueg -0.2422141E-02 Delta_ex -0.1678706E-01 Delta_ec 0.6060871E-02 Delta_et -0.6395029E-01 Pxc 0.5636367E+01 Qxc -0.2769745E+01 3,-1 70 3 -1 1.938640 -1.035457 2.749683 Rho 0.1350781E+00 |GRAD(Rho)| 0.3825400E-11 GRAD(Rho)x 0.3505025E-11 GRAD(Rho)y 0.1477330E-11 GRAD(Rho)z 0.4074039E-12 Laplacian 0.5286263E+00 (-1/4)Del**2(Rho)) -0.1321566E+00 Diamond 0.9587735E+00 Metallicity 0.4635600E+01 Ellipticity 0.3954816E-01 Gb(Abramov) 0.1902085E+00 Vb(Abramov) -0.2482605E+00 Hb(Abramov) -0.5805197E-01 Ex_ueg -0.5118762E-01 Ec_ueg -0.7495253E-02 Delta_ex -0.5549868E-01 Delta_ec 0.1405150E-01 Delta_et -0.1847513E+00 Pxc 0.6829339E+01 Qxc -0.3949662E+01 3,-1 71 3 -1 -1.314235 2.318445 0.902837 Rho 0.3302652E+00 |GRAD(Rho)| 0.7564753E-15 GRAD(Rho)x 0.2588257E-15 GRAD(Rho)y -0.5270811E-15 GRAD(Rho)z 0.4769168E-15 Laplacian -0.1781130E+01 (-1/4)Del**2(Rho)) 0.4452825E+00 Diamond 0.6359566E+01 Metallicity -0.6105047E+01 Ellipticity 0.9929191E-02 Gb(Abramov) 0.1562234E+00 Vb(Abramov) -0.7577293E+00 Hb(Abramov) -0.6015059E+00 Ex_ueg -0.1686044E+00 Ec_ueg -0.2090284E-01 Delta_ex 0.1799476E+00 Delta_ec 0.6148846E-01 Delta_et -0.1481071E+01 Pxc 0.8066098E+01 Qxc 0.2926527E+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 55 33 61 60 45 70 68 69 38 66 54 62 40 39 48 49 41 65 34 59 31 64 52 51 57 63 42 67 56 50 36 43 37 53 71 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.904358 2.492813 1.736401 1.899039 1.738066 1.962200 1.733726 2.361671 1.919728 1.738201 1.928922 1.739703 1.732852 2.262543 1.919707 1.953877 1.739178 1.925828 1.725416 2.450508 1.728642 1.920439 1.942835 2.256324 1.732694 1.941186 2.245787 1.921473 1.732713 1.738780 1.546378 1.553721 1.564252 1.600721 0.982261 1.904939 2.493617 1.736471 1.899248 1.738103 1.963073 1.733813 2.362992 1.920368 1.738215 1.929222 1.739708 1.732931 2.263944 1.919976 1.954659 1.739189 1.926567 1.725485 2.451599 1.728670 1.920646 1.943649 2.257749 1.732806 1.941689 2.247122 1.921924 1.732801 1.738792 1.546471 1.553848 1.564327 1.601821 0.982710 23 29 21 23 22 23 22 27 25 21 23 20 21 27 23 23 24 23 21 27 21 23 23 27 24 23 27 23 21 23 19 19 19 21 19 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 W O W O O W O Mo W O W O O O O O P O O O O O O O O O O O O H 2.4180 -1.0020 2.4157 -0.7603 -0.7604 2.4253 -0.7621 2.2700 2.3521 -0.9648 2.4113 -0.6892 -1.0140 -1.0020 -1.0225 -0.6828 2.1946 -0.6926 -0.7571 -1.0232 -1.0068 -0.7753 -1.0376 -0.7744 -0.7604 -0.9941 -0.7743 -0.7772 -0.7702 0.3161 2.1000 1.9403 2.1073 1.9725 1.9677 2.1063 1.9700 1.9843 2.1217 1.9442 2.1134 1.9856 1.8925 1.8922 1.8895 1.8653 2.5493 1.9813 1.9714 1.9261 1.9406 1.9681 1.9343 1.9706 1.9704 1.9302 1.9683 1.9683 1.9683 0.5872 6.1024 5.0274 6.1048 4.7501 4.7565 6.0953 4.7546 6.0995 6.1250 4.9883 6.0997 4.6685 5.0841 5.0717 5.0945 4.7746 7.4402 4.6775 4.7482 5.0663 5.0320 4.7709 5.0700 4.7671 4.7525 5.0373 4.7699 4.7726 4.7657 0.0967 3.3530 0.0343 3.3457 0.0378 0.0361 3.3464 0.0375 3.6462 3.3747 0.0323 3.3489 0.0352 0.0374 0.0380 0.0385 0.0429 0.8159 0.0339 0.0374 0.0308 0.0343 0.0362 0.0333 0.0367 0.0375 0.0266 0.0361 0.0363 0.0362 0.0000 14.0266 0.0000 14.0265 0.0000 0.0000 14.0266 0.0000 0.0000 14.0264 0.0000 14.0266 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 W O W O O W O Mo W O W O O O O O P O O O O O O O O O O O O H 2.447479 -0.942871 2.436187 -0.801335 -0.811116 2.453925 -0.799442 3.119872 2.432116 -1.069807 2.457804 -0.968459 -0.984117 -1.030212 -0.997953 -0.516750 2.045861 -0.967875 -0.790418 -0.978518 -0.946034 -0.811702 -0.968549 -0.810397 -0.794739 -1.102655 -0.811323 -0.812880 -0.809809 0.133718 1.951627 -0.750410 1.929971 -0.684283 -0.695009 1.945991 -0.679959 2.330219 1.927531 -0.855908 1.949719 -0.725121 -0.757359 -0.836612 -0.781345 -0.639979 1.580884 -0.734511 -0.658609 -0.728549 -0.749036 -0.696459 -0.730891 -0.693872 -0.679880 -0.843410 -0.700444 -0.695480 -0.694611 0.395796 2.108598 -0.833378 2.050177 -0.698552 -0.696376 2.123482 -0.704409 2.410885 2.016490 -0.930967 2.101493 -0.734484 -0.823779 -0.889240 -0.869997 -0.649983 1.694246 -0.702918 -0.650920 -0.839701 -0.811657 -0.710272 -0.835936 -0.713531 -0.696479 -0.982349 -0.727197 -0.703606 -0.717735 0.418095 -4.76462897 1.96934217 1.90111969 5.49492983 -4.25472855 -27.23498097 -35.01383773 28.87712628 38.33139949 -24.62239773 -213.0190 224.1487 -45.0315 -212.3272 -6.1416 -252.3705 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 0 Mar18-2024 18:33:20 Nodes: 1 Procs: 1 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 18:33:21 Nodes: 1 Procs: 1 Mar18-2024 18:33:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Mar18-2024 18:33:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 18:33:24 Nodes: 1 Procs: 1 Mar18-2024 18:33:25 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 18:33:27 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -9.27223365 -9.27298218 -9.27336728 -9.27354102 -9.27374867 -9.27392763 -9.27411203 -9.27417676 -9.27427393 -9.27432065 -9.27437417 -9.27441823 -9.27445633 -9.27447856 -9.27448615 -9.27448514 -9.27448327 -9.27450655 -9.27451860 -9.27451296 -9.27447745 -9.27444672 GEOMETRY CONVERGED