ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 07:32:20 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.67 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 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 07:32:21 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.82 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 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 0 Apr20-2024 07:32:21 Nodes: 1 Procs: 1 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 07:32:22 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.05 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 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 0 Apr20-2024 07:32:21 Nodes: 1 Procs: 1 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Apr20-2024 07:32:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 07:32:26 Phosphorus (TZP, 1s frozen) 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) 0.44 0.03 0.60 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 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 0 Apr20-2024 07:32:21 Nodes: 1 Procs: 1 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Apr20-2024 07:32:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 07:32:26 Nodes: 1 Procs: 1 Apr20-2024 07:32:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr20-2024 07:32:28 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1134.4005609999997 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -7.154 -7.141 -7.117 -7.065 -7.025 -6.974 -6.894 -6.863 -6.552 -6.495 -3.576 -3.323 -3.308 -3.131 -3.016 -2.970 -2.872 -2.779 -2.627 -2.316 A A A A A A A A A A A A A A A A A A A A 0.00000000044475 0.00027670816000 0.00016020246899 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 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 15 -0.299555 -2.310251 2.712890 2.621269 2.268814 -0.256646 -2.798676 0.400387 -1.868817 2.382309 -0.240900 2.375109 1.541590 -1.972630 2.959269 0.485503 0.961253 -3.629564 -3.234069 0.479355 -3.551272 3.936463 1.342449 -0.896168 -2.840606 -1.564870 -1.800641 -0.068085 -2.662471 -1.715073 0.535925 -0.476218 1.293256 -1.312713 -0.302034 -0.380607 0.677347 1.262273 -0.582475 -1.029844 1.613702 1.354758 -2.295534 -4.142439 -1.047948 -4.188809 0.913804 -0.976933 2.345353 1.464981 1.478145 1.791806 2.968813 -1.901910 -0.283483 3.624938 -3.597619 -1.619534 1.938305 -1.831248 -1.247047 -1.177463 3.621429 2.678608 0.343027 3.983814 -1.183901 -2.698978 1.053140 3.275534 3.782726 0.292401 -0.464046 -3.826583 3.546346 3.853770 -0.914736 1.757023 0.125639 2.282320 -2.556213 -1.552410 -2.579193 -0.812820 -0.327503 0.608519 0.499074 1 3 -3 -0.299555 -2.310251 2.712890 Rho 0.1240650E+06 3,-3 2 3 -3 2.621269 2.268814 -0.256646 Rho 0.1240649E+06 3,-3 3 3 -3 -2.798676 0.400387 -1.868817 Rho 0.1240649E+06 3,-3 4 3 -3 2.382309 -0.240900 2.375109 Rho 0.1240648E+06 3,-3 5 3 -3 1.541590 -1.972630 2.959269 Rho 0.3190606E+03 3,-3 6 3 -3 0.485503 0.961253 -3.629564 Rho 0.3193371E+03 3,-3 7 3 -3 -3.234069 0.479355 -3.551272 Rho 0.3194453E+03 3,-3 8 3 -3 3.936463 1.342449 -0.896168 Rho 0.3194667E+03 3,-3 9 3 -3 -2.840606 -1.564870 -1.800641 Rho 0.3189827E+03 3,-3 10 3 -3 -0.068085 -2.662471 -1.715073 Rho 0.3193329E+03 3,-3 11 3 -3 0.535925 -0.476218 1.293256 Rho 0.3187859E+03 3,-3 12 3 -3 -1.312713 -0.302034 -0.380607 Rho 0.3187362E+03 3,-3 13 3 -3 0.677347 1.262273 -0.582475 Rho 0.3187583E+03 3,-3 14 3 -3 -1.029844 1.613702 1.354758 Rho 0.3189911E+03 3,-3 15 3 -3 -2.295534 -4.142439 -1.047948 Rho 0.3193028E+03 3,-3 16 3 -3 -4.188809 0.913804 -0.976933 Rho 0.3194693E+03 3,-3 17 3 -3 2.345353 1.464981 1.478145 Rho 0.3189518E+03 3,-3 18 3 -3 1.791806 2.968813 -1.901910 Rho 0.3189855E+03 3,-3 19 3 -3 -0.283483 3.624938 -3.597619 Rho 0.3193001E+03 3,-3 20 3 -3 -1.619534 1.938305 -1.831248 Rho 0.3189118E+03 3,-3 21 3 -3 -1.247047 -1.177463 3.621429 Rho 0.3194536E+03 3,-3 22 3 -3 2.678608 0.343027 3.983814 Rho 0.3194513E+03 3,-3 23 3 -3 -1.183901 -2.698978 1.053140 Rho 0.3188189E+03 3,-3 24 3 -3 3.275534 3.782726 0.292401 Rho 0.3194418E+03 3,-3 25 3 -3 -0.464046 -3.826583 3.546346 Rho 0.3194342E+03 3,-3 26 3 -3 3.853770 -0.914736 1.757023 Rho 0.3194686E+03 3,-3 27 3 -3 0.125639 2.282320 -2.556213 Rho 0.4361416E+07 3,-3 28 3 -3 -1.552410 -2.579193 -0.812820 Rho 0.4361416E+07 3,-3 29 3 -3 -0.327503 0.608519 0.499074 Rho 0.2439646E+04 3,-3 30 3 -1 -2.232153 -2.022519 -1.328878 Rho 0.1540362E+00 |GRAD(Rho)| 0.1078295E-13 GRAD(Rho)x 0.7003458E-14 GRAD(Rho)y -0.6485399E-14 GRAD(Rho)z 0.5016292E-14 Laplacian 0.5859231E+00 (-1/4)Del**2(Rho)) -0.1464808E+00 Diamond 0.1243799E+01 Metallicity 0.5205675E+01 Ellipticity 0.5531008E-01 Gb(Abramov) 0.2247424E+00 Vb(Abramov) -0.3030040E+00 Hb(Abramov) -0.7826163E-01 Ex_ueg -0.6098392E-01 Ec_ueg -0.8702386E-02 Delta_ex -0.6350796E-01 Delta_ec 0.1507623E-01 Delta_et -0.2021634E+00 Pxc 0.7007724E+01 Qxc -0.4212456E+01 3,-1 31 3 +1 -1.988146 -1.029293 -1.042257 Rho 0.3447080E-01 |GRAD(Rho)| 0.6447738E-16 GRAD(Rho)x -0.5925203E-16 GRAD(Rho)y 0.2110826E-16 GRAD(Rho)z -0.1417639E-16 Laplacian 0.1512358E+00 (-1/4)Del**2(Rho)) -0.3780895E-01 Diamond 0.3244350E-01 Metallicity 0.1663582E+01 Ellipticity -0.7624704E+01 Gb(Abramov) 0.3568901E-01 Vb(Abramov) -0.3356907E-01 Hb(Abramov) 0.2119937E-02 Ex_ueg -0.8285528E-02 Ec_ueg -0.1576439E-02 Delta_ex -0.1037409E-01 Delta_ec 0.2774471E-02 Delta_et -0.2644036E-01 Pxc 0.5255851E+01 Qxc -0.3739123E+01 3,+1 32 3 +1 1.182970 0.908484 0.854495 Rho 0.1482075E-01 |GRAD(Rho)| 0.2091339E-16 GRAD(Rho)x -0.1923104E-16 GRAD(Rho)y -0.2212450E-17 GRAD(Rho)z -0.7914676E-17 Laplacian 0.6642116E-01 (-1/4)Del**2(Rho)) -0.1660529E-01 Diamond 0.3664970E-02 Metallicity 0.9277346E+00 Ellipticity -0.1481082E+01 Gb(Abramov) 0.1363774E-01 Vb(Abramov) -0.1067020E-01 Hb(Abramov) 0.2967546E-02 Ex_ueg -0.2688719E-02 Ec_ueg -0.5913018E-03 Delta_ex -0.3476992E-02 Delta_ec 0.9042251E-03 Delta_et -0.7107262E-02 Pxc 0.4547117E+01 Qxc -0.3845272E+01 3,+1 33 3 -1 -2.796423 -0.633453 -1.819851 Rho 0.1273934E+00 |GRAD(Rho)| 0.5738607E-16 GRAD(Rho)x 0.2397254E-16 GRAD(Rho)y -0.3886865E-16 GRAD(Rho)z 0.3475207E-16 Laplacian 0.4793755E+00 (-1/4)Del**2(Rho)) -0.1198439E+00 Diamond 0.8062588E+00 Metallicity 0.4636413E+01 Ellipticity 0.5432536E-01 Gb(Abramov) 0.1725035E+00 Vb(Abramov) -0.2251632E+00 Hb(Abramov) -0.5265966E-01 Ex_ueg -0.4734210E-01 Ec_ueg -0.7012486E-02 Delta_ex -0.4957385E-01 Delta_ec 0.1282994E-01 Delta_et -0.1669043E+00 Pxc 0.6751116E+01 Qxc -0.3863919E+01 3,-1 34 3 +1 -0.863704 1.142756 -0.890591 Rho 0.1435992E-01 |GRAD(Rho)| 0.3565601E-14 GRAD(Rho)x 0.7974307E-16 GRAD(Rho)y -0.5422637E-15 GRAD(Rho)z -0.3523223E-14 Laplacian 0.6387076E-01 (-1/4)Del**2(Rho)) -0.1596769E-01 Diamond 0.3357003E-02 Metallicity 0.9153016E+00 Ellipticity -0.1457431E+01 Gb(Abramov) 0.1308100E-01 Vb(Abramov) -0.1019431E-01 Hb(Abramov) 0.2886688E-02 Ex_ueg -0.2577830E-02 Ec_ueg -0.5695782E-03 Delta_ex -0.3311535E-02 Delta_ec 0.8623840E-03 Delta_et -0.6731107E-02 Pxc 0.4525857E+01 Qxc -0.3839977E+01 3,+1 35 3 -1 -2.159798 1.198035 -1.852076 Rho 0.1329883E+00 |GRAD(Rho)| 0.1764129E-15 GRAD(Rho)x 0.1096806E-15 GRAD(Rho)y 0.1349154E-15 GRAD(Rho)z -0.2982445E-16 Laplacian 0.5341977E+00 (-1/4)Del**2(Rho)) -0.1335494E+00 Diamond 0.9341438E+00 Metallicity 0.4469579E+01 Ellipticity 0.1171756E-01 Gb(Abramov) 0.1885179E+00 Vb(Abramov) -0.2434864E+00 Hb(Abramov) -0.5496848E-01 Ex_ueg -0.5013443E-01 Ec_ueg -0.7363581E-02 Delta_ex -0.5567731E-01 Delta_ec 0.1390267E-01 Delta_et -0.1816721E+00 Pxc 0.6808431E+01 Qxc -0.4004792E+01 3,-1 36 3 +1 1.262311 2.105903 -1.180204 Rho 0.3578002E-01 |GRAD(Rho)| 0.3337275E-16 GRAD(Rho)x -0.1664072E-16 GRAD(Rho)y -0.2570035E-16 GRAD(Rho)z 0.1327850E-16 Laplacian 0.1581735E+00 (-1/4)Del**2(Rho)) -0.3954337E-01 Diamond 0.3617580E-01 Metallicity 0.1692572E+01 Ellipticity -0.9903939E+01 Gb(Abramov) 0.3751725E-01 Vb(Abramov) -0.3549112E-01 Hb(Abramov) 0.2026121E-02 Ex_ueg -0.8707749E-02 Ec_ueg -0.1645423E-02 Delta_ex -0.1099029E-01 Delta_ec 0.2956624E-02 Delta_et -0.2842946E-01 Pxc 0.5292102E+01 Qxc -0.3717175E+01 3,+1 37 3 -1 -0.800397 2.084883 -2.170892 Rho 0.1481621E+00 |GRAD(Rho)| 0.3136154E-13 GRAD(Rho)x -0.7135216E-14 GRAD(Rho)y -0.2236485E-13 GRAD(Rho)z 0.2079539E-13 Laplacian 0.5954795E+00 (-1/4)Del**2(Rho)) -0.1488699E+00 Diamond 0.1197193E+01 Metallicity 0.4800740E+01 Ellipticity 0.8407925E-02 Gb(Abramov) 0.2183608E+00 Vb(Abramov) -0.2878518E+00 Hb(Abramov) -0.6949097E-01 Ex_ueg -0.5790302E-01 Ec_ueg -0.8325965E-02 Delta_ex -0.6383849E-01 Delta_ec 0.1530304E-01 Delta_et -0.2036975E+00 Pxc 0.6954511E+01 Qxc -0.4171620E+01 3,-1 38 3 -1 -1.409247 -1.398212 -0.572302 Rho 0.5382332E-01 |GRAD(Rho)| 0.3785079E-15 GRAD(Rho)x -0.3077895E-15 GRAD(Rho)y -0.5131410E-16 GRAD(Rho)z -0.2142445E-15 Laplacian 0.2196560E+00 (-1/4)Del**2(Rho)) -0.5491399E-01 Diamond 0.1232324E+00 Metallicity 0.2407064E+01 Ellipticity 0.1643912E-02 Gb(Abramov) 0.5863958E-01 Vb(Abramov) -0.6236516E-01 Hb(Abramov) -0.3725582E-02 Ex_ueg -0.1500879E-01 Ec_ueg -0.2627278E-02 Delta_ex -0.1842582E-01 Delta_ec 0.6551768E-02 Delta_et -0.7042477E-01 Pxc 0.5712678E+01 Qxc -0.2812343E+01 3,-1 39 3 -1 0.028174 0.177850 0.820374 Rho 0.1853469E+00 |GRAD(Rho)| 0.3514193E-11 GRAD(Rho)x -0.1996236E-11 GRAD(Rho)y 0.2205149E-11 GRAD(Rho)z -0.1871338E-11 Laplacian 0.5455914E+00 (-1/4)Del**2(Rho)) -0.1363979E+00 Diamond 0.1601099E+01 Metallicity 0.7610058E+01 Ellipticity 0.2442074E-01 Gb(Abramov) 0.2639312E+00 Vb(Abramov) -0.3914645E+00 Hb(Abramov) -0.1275333E+00 Ex_ueg -0.7804869E-01 Ec_ueg -0.1074346E-01 Delta_ex -0.6308307E-01 Delta_ec 0.1546560E-01 Delta_et -0.2184760E+00 Pxc 0.7264762E+01 Qxc -0.4078929E+01 3,-1 40 3 -1 0.079071 0.872038 0.065753 Rho 0.1787613E+00 |GRAD(Rho)| 0.2948668E-15 GRAD(Rho)x 0.2927708E-16 GRAD(Rho)y 0.1557650E-15 GRAD(Rho)z 0.2486495E-15 Laplacian 0.4892742E+00 (-1/4)Del**2(Rho)) -0.1223185E+00 Diamond 0.1380605E+01 Metallicity 0.7989449E+01 Ellipticity 0.2852864E-01 Gb(Abramov) 0.2444220E+00 Vb(Abramov) -0.3665254E+00 Hb(Abramov) -0.1221034E+00 Ex_ueg -0.7437320E-01 Ec_ueg -0.1030943E-01 Delta_ex -0.5612036E-01 Delta_ec 0.1407433E-01 Delta_et -0.1979665E+00 Pxc 0.7214097E+01 Qxc -0.3987428E+01 3,-1 41 3 -1 0.115512 -1.357310 1.978722 Rho 0.3793740E-01 |GRAD(Rho)| 0.4017518E-16 GRAD(Rho)x 0.2807814E-16 GRAD(Rho)y 0.2755081E-16 GRAD(Rho)z -0.8161904E-17 Laplacian 0.1545161E+00 (-1/4)Del**2(Rho)) -0.3862903E-01 Diamond 0.5443725E-01 Metallicity 0.1910228E+01 Ellipticity 0.1022253E+00 Gb(Abramov) 0.3805107E-01 Vb(Abramov) -0.3747310E-01 Hb(Abramov) 0.5779662E-03 Ex_ueg -0.9414743E-02 Ec_ueg -0.1759843E-02 Delta_ex -0.1191158E-01 Delta_ec 0.4681951E-02 Delta_et -0.4587448E-01 Pxc 0.5349763E+01 Qxc -0.2544148E+01 3,-1 42 3 +1 0.666314 -1.353108 2.160405 Rho 0.3043888E-01 |GRAD(Rho)| 0.4748256E-16 GRAD(Rho)x -0.4714942E-16 GRAD(Rho)y 0.4238950E-17 GRAD(Rho)z 0.3681983E-17 Laplacian 0.1268297E+00 (-1/4)Del**2(Rho)) -0.3170743E-01 Diamond 0.1867004E-01 Metallicity 0.1612278E+01 Ellipticity -0.2295782E+01 Gb(Abramov) 0.2965849E-01 Vb(Abramov) -0.2760954E-01 Hb(Abramov) 0.2048945E-02 Ex_ueg -0.7019238E-02 Ec_ueg -0.1366267E-02 Delta_ex -0.8058943E-02 Delta_ec 0.1692049E-02 Delta_et -0.1569531E-01 Pxc 0.5137529E+01 Qxc -0.4762831E+01 3,+1 43 3 -1 3.326776 1.773121 -0.599394 Rho 0.2316575E+00 |GRAD(Rho)| 0.5599659E-15 GRAD(Rho)x 0.3995827E-15 GRAD(Rho)y -0.2500170E-15 GRAD(Rho)z -0.3023027E-15 Laplacian 0.8155035E+00 (-1/4)Del**2(Rho)) -0.2038759E+00 Diamond 0.2802447E+01 Metallicity 0.7383539E+01 Ellipticity 0.1569251E-01 Gb(Abramov) 0.3868048E+00 Vb(Abramov) -0.5697337E+00 Hb(Abramov) -0.1829289E+00 Ex_ueg -0.1050784E+00 Ec_ueg -0.1386433E-01 Delta_ex -0.9783961E-01 Delta_ec 0.1858678E-01 Delta_et -0.2587242E+00 Pxc 0.7579050E+01 Qxc -0.5263935E+01 3,-1 44 3 -1 -2.017134 0.060568 -1.094108 Rho 0.6869756E-01 |GRAD(Rho)| 0.6362916E-16 GRAD(Rho)x 0.4985467E-16 GRAD(Rho)y -0.3873905E-16 GRAD(Rho)z 0.7903664E-17 Laplacian 0.2751049E+00 (-1/4)Del**2(Rho)) -0.6877624E-01 Diamond 0.2121617E+00 Metallicity 0.2886359E+01 Ellipticity 0.5252502E-01 Gb(Abramov) 0.7893631E-01 Vb(Abramov) -0.8909638E-01 Hb(Abramov) -0.1016007E-01 Ex_ueg -0.2077974E-01 Ec_ueg -0.3471879E-02 Delta_ex -0.2447868E-01 Delta_ec 0.8044484E-02 Delta_et -0.9187728E-01 Pxc 0.5985157E+01 Qxc -0.3042915E+01 3,-1 45 3 -1 -0.747954 -2.625763 -1.302854 Rho 0.2433033E+00 |GRAD(Rho)| 0.2496968E-13 GRAD(Rho)x 0.1602017E-13 GRAD(Rho)y 0.1914727E-13 GRAD(Rho)z -0.4697848E-15 Laplacian 0.8640392E+00 (-1/4)Del**2(Rho)) -0.2160098E+00 Diamond 0.3131030E+01 Metallicity 0.7562400E+01 Ellipticity 0.3452739E-02 Gb(Abramov) 0.4162653E+00 Vb(Abramov) -0.6165207E+00 Hb(Abramov) -0.2002555E+00 Ex_ueg -0.1121801E+00 Ec_ueg -0.1466776E-01 Delta_ex -0.1048951E+00 Delta_ec 0.1923827E-01 Delta_et -0.2676270E+00 Pxc 0.7648071E+01 Qxc -0.5452417E+01 3,-1 46 3 -1 -0.757594 -2.505841 1.830546 Rho 0.1358169E+00 |GRAD(Rho)| 0.2778399E-12 GRAD(Rho)x 0.1125458E-12 GRAD(Rho)y 0.3996262E-13 GRAD(Rho)z 0.2508614E-12 Laplacian 0.5762395E+00 (-1/4)Del**2(Rho)) -0.1440599E+00 Diamond 0.1033987E+01 Metallicity 0.4291408E+01 Ellipticity 0.7642406E-02 Gb(Abramov) 0.1990765E+00 Vb(Abramov) -0.2540932E+00 Hb(Abramov) -0.5501664E-01 Ex_ueg -0.5156125E-01 Ec_ueg -0.7541869E-02 Delta_ex -0.6037226E-01 Delta_ec 0.1493140E-01 Delta_et -0.1957789E+00 Pxc 0.6836667E+01 Qxc -0.4043310E+01 3,-1 47 3 +1 -0.672104 -1.270073 0.702877 Rho 0.1008429E-01 |GRAD(Rho)| 0.1008048E-14 GRAD(Rho)x 0.7402003E-15 GRAD(Rho)y -0.2478325E-15 GRAD(Rho)z 0.6378429E-15 Laplacian 0.4591294E-01 (-1/4)Del**2(Rho)) -0.1147824E-01 Diamond 0.1479561E-02 Metallicity 0.7064588E+00 Ellipticity -0.1315922E+01 Gb(Abramov) 0.9003640E-02 Vb(Abramov) -0.6529045E-02 Hb(Abramov) 0.2474595E-02 Ex_ueg -0.1609084E-02 Ec_ueg -0.3718714E-03 Delta_ex -0.2167158E-02 Delta_ec 0.6153216E-03 Delta_et -0.4404091E-02 Pxc 0.4326991E+01 Qxc -0.3521992E+01 3,+1 48 3 -1 0.672303 -2.116971 2.833621 Rho 0.1549912E+00 |GRAD(Rho)| 0.8373679E-14 GRAD(Rho)x -0.8094708E-14 GRAD(Rho)y -0.2053780E-14 GRAD(Rho)z -0.6133535E-15 Laplacian 0.5792764E+00 (-1/4)Del**2(Rho)) -0.1448191E+00 Diamond 0.1228107E+01 Metallicity 0.5319930E+01 Ellipticity 0.5529318E-01 Gb(Abramov) 0.2249506E+00 Vb(Abramov) -0.3050822E+00 Hb(Abramov) -0.8013154E-01 Ex_ueg -0.6148860E-01 Ec_ueg -0.8763787E-02 Delta_ex -0.6278051E-01 Delta_ec 0.1469941E-01 Delta_et -0.1968467E+00 Pxc 0.7016213E+01 Qxc -0.4270953E+01 3,-1 49 3 -1 1.419874 -0.334241 1.808965 Rho 0.7966666E-01 |GRAD(Rho)| 0.1623696E-15 GRAD(Rho)x -0.4509603E-17 GRAD(Rho)y -0.9093238E-16 GRAD(Rho)z -0.1344428E-15 Laplacian 0.3147494E+00 (-1/4)Del**2(Rho)) -0.7868735E-01 Diamond 0.2913007E+00 Metallicity 0.3229307E+01 Ellipticity 0.7934997E-01 Gb(Abramov) 0.9480916E-01 Vb(Abramov) -0.1109310E+00 Hb(Abramov) -0.1612181E-01 Ex_ueg -0.2531748E-01 Ec_ueg -0.4110801E-02 Delta_ex -0.2897428E-01 Delta_ec 0.8960661E-02 Delta_et -0.1058758E+00 Pxc 0.6158772E+01 Qxc -0.3233498E+01 3,-1 50 3 -1 2.355532 0.649120 1.883244 Rho 0.1359726E+00 |GRAD(Rho)| 0.7554288E-14 GRAD(Rho)x -0.8836404E-15 GRAD(Rho)y -0.4439821E-14 GRAD(Rho)z 0.6047680E-14 Laplacian 0.5567543E+00 (-1/4)Del**2(Rho)) -0.1391886E+00 Diamond 0.1000140E+01 Metallicity 0.4450090E+01 Ellipticity 0.6519935E-02 Gb(Abramov) 0.1960260E+00 Vb(Abramov) -0.2528634E+00 Hb(Abramov) -0.5683741E-01 Ex_ueg -0.5164010E-01 Ec_ueg -0.7551700E-02 Delta_ex -0.5834409E-01 Delta_ec 0.1441723E-01 Delta_et -0.1890602E+00 Pxc 0.6838208E+01 Qxc -0.4046830E+01 3,-1 51 3 -1 2.468085 1.827984 0.649151 Rho 0.1348370E+00 |GRAD(Rho)| 0.5760933E-16 GRAD(Rho)x -0.5134714E-16 GRAD(Rho)y 0.5448116E-17 GRAD(Rho)z -0.2554651E-16 Laplacian 0.5478878E+00 (-1/4)Del**2(Rho)) -0.1369719E+00 Diamond 0.9767020E+00 Metallicity 0.4459336E+01 Ellipticity 0.9097504E-02 Gb(Abramov) 0.1931153E+00 Vb(Abramov) -0.2492586E+00 Hb(Abramov) -0.5614333E-01 Ex_ueg -0.5106585E-01 Ec_ueg -0.7480050E-02 Delta_ex -0.5732528E-01 Delta_ec 0.1426475E-01 Delta_et -0.1869128E+00 Pxc 0.6826941E+01 Qxc -0.4018668E+01 3,-1 52 3 -1 -1.954707 -3.423941 -0.940483 Rho 0.2376833E+00 |GRAD(Rho)| 0.6090515E-08 GRAD(Rho)x -0.2590369E-08 GRAD(Rho)y -0.5450229E-08 GRAD(Rho)z -0.8242371E-09 Laplacian 0.8890100E+00 (-1/4)Del**2(Rho)) -0.2222525E+00 Diamond 0.3085597E+01 Metallicity 0.7069212E+01 Ellipticity 0.2099258E-01 Gb(Abramov) 0.4100267E+00 Vb(Abramov) -0.5978009E+00 Hb(Abramov) -0.1877742E+00 Ex_ueg -0.1087385E+00 Ec_ueg -0.1427912E-01 Delta_ex -0.1070198E+00 Delta_ec 0.1948280E-01 Delta_et -0.2688508E+00 Pxc 0.7615213E+01 Qxc -0.5493040E+01 3,-1 53 3 -1 -0.721630 0.242434 0.140027 Rho 0.1824019E+00 |GRAD(Rho)| 0.1045859E-14 GRAD(Rho)x 0.5678955E-15 GRAD(Rho)y 0.6705463E-15 GRAD(Rho)z 0.5671706E-15 Laplacian 0.5231130E+00 (-1/4)Del**2(Rho)) -0.1307783E+00 Diamond 0.1508118E+01 Metallicity 0.7727992E+01 Ellipticity 0.3852874E-01 Gb(Abramov) 0.2556277E+00 Vb(Abramov) -0.3804772E+00 Hb(Abramov) -0.1248495E+00 Ex_ueg -0.7639957E-01 Ec_ueg -0.1054906E-01 Delta_ex -0.6026500E-01 Delta_ec 0.1491734E-01 Delta_et -0.2103161E+00 Pxc 0.7242312E+01 Qxc -0.4039930E+01 3,-1 54 3 -1 -0.095210 3.009088 -3.118388 Rho 0.2372126E+00 |GRAD(Rho)| 0.8099465E-14 GRAD(Rho)x -0.5321752E-14 GRAD(Rho)y -0.3635980E-14 GRAD(Rho)z 0.4905093E-14 Laplacian 0.8861330E+00 (-1/4)Del**2(Rho)) -0.2215333E+00 Diamond 0.3071509E+01 Metallicity 0.7068770E+01 Ellipticity 0.2160012E-01 Gb(Abramov) 0.4086835E+00 Vb(Abramov) -0.5958337E+00 Hb(Abramov) -0.1871502E+00 Ex_ueg -0.1084515E+00 Ec_ueg -0.1424664E-01 Delta_ex -0.1066356E+00 Delta_ec 0.1946231E-01 Delta_et -0.2686881E+00 Pxc 0.7612423E+01 Qxc -0.5479083E+01 3,-1 55 3 -1 0.385992 1.750833 -1.521918 Rho 0.6045926E-01 |GRAD(Rho)| 0.1294735E-15 GRAD(Rho)x -0.2262213E-16 GRAD(Rho)y 0.6044935E-16 GRAD(Rho)z -0.1122386E-15 Laplacian 0.2426553E+00 (-1/4)Del**2(Rho)) -0.6066382E-01 Diamond 0.1575693E+00 Metallicity 0.2644812E+01 Ellipticity 0.1842285E-01 Gb(Abramov) 0.6718328E-01 Vb(Abramov) -0.7370274E-01 Hb(Abramov) -0.6519456E-02 Ex_ueg -0.1752543E-01 Ec_ueg -0.3000695E-02 Delta_ex -0.2090268E-01 Delta_ec 0.7119210E-02 Delta_et -0.7877950E-01 Pxc 0.5840459E+01 Qxc -0.2936096E+01 3,-1 56 3 -1 3.170697 -0.602672 2.043815 Rho 0.2309724E+00 |GRAD(Rho)| 0.3493487E-15 GRAD(Rho)x -0.3192975E-16 GRAD(Rho)y 0.1993306E-15 GRAD(Rho)z 0.2851181E-15 Laplacian 0.8185849E+00 (-1/4)Del**2(Rho)) -0.2046462E+00 Diamond 0.2797914E+01 Metallicity 0.7319528E+01 Ellipticity 0.2587264E-01 Gb(Abramov) 0.3860831E+00 Vb(Abramov) -0.5675199E+00 Hb(Abramov) -0.1814369E+00 Ex_ueg -0.1046643E+00 Ec_ueg -0.1381730E-01 Delta_ex -0.9810527E-01 Delta_ec 0.1862177E-01 Delta_et -0.2589602E+00 Pxc 0.7574876E+01 Qxc -0.5268311E+01 3,-1 57 3 -1 -1.350653 -2.631461 0.181782 Rho 0.1502389E+00 |GRAD(Rho)| 0.6566032E-15 GRAD(Rho)x 0.4439130E-16 GRAD(Rho)y -0.1137226E-15 GRAD(Rho)z 0.6451545E-15 Laplacian 0.6349081E+00 (-1/4)Del**2(Rho)) -0.1587270E+00 Diamond 0.1298464E+01 Metallicity 0.4608288E+01 Ellipticity 0.6443933E-02 Gb(Abramov) 0.2277280E+00 Vb(Abramov) -0.2967290E+00 Hb(Abramov) -0.6900097E-01 Ex_ueg -0.5898772E-01 Ec_ueg -0.8458809E-02 Delta_ex -0.6830287E-01 Delta_ec 0.1626884E-01 Delta_et -0.2170023E+00 Pxc 0.6973525E+01 Qxc -0.4198387E+01 3,-1 58 3 -1 -0.387479 -3.120549 3.158907 Rho 0.2268130E+00 |GRAD(Rho)| 0.5742804E-15 GRAD(Rho)x 0.8452034E-16 GRAD(Rho)y 0.5021482E-15 GRAD(Rho)z 0.2655211E-15 Laplacian 0.8293049E+00 (-1/4)Del**2(Rho)) -0.2073262E+00 Diamond 0.2736083E+01 Metallicity 0.7009369E+01 Ellipticity 0.1695792E-01 Gb(Abramov) 0.3804218E+00 Vb(Abramov) -0.5535174E+00 Hb(Abramov) -0.1730956E+00 Ex_ueg -0.1021588E+00 Ec_ueg -0.1353230E-01 Delta_ex -0.9870998E-01 Delta_ec 0.1858345E-01 Delta_et -0.2566372E+00 Pxc 0.7549255E+01 Qxc -0.5311715E+01 3,-1 59 3 -1 -0.806955 -1.703974 3.200693 Rho 0.2301721E+00 |GRAD(Rho)| 0.8922249E-15 GRAD(Rho)x 0.2178162E-15 GRAD(Rho)y 0.5503952E-15 GRAD(Rho)z 0.6675975E-15 Laplacian 0.8087659E+00 (-1/4)Del**2(Rho)) -0.2021915E+00 Diamond 0.2754661E+01 Metallicity 0.7365657E+01 Ellipticity 0.3364457E-02 Gb(Abramov) 0.3830065E+00 Vb(Abramov) -0.5638215E+00 Hb(Abramov) -0.1808150E+00 Ex_ueg -0.1041810E+00 Ec_ueg -0.1376238E-01 Delta_ex -0.9685161E-01 Delta_ec 0.1843519E-01 Delta_et -0.2563947E+00 Pxc 0.7569983E+01 Qxc -0.5253627E+01 3,-1 60 3 -1 -0.614821 1.020224 0.848458 Rho 0.2310674E+00 |GRAD(Rho)| 0.4807827E-13 GRAD(Rho)x -0.6927009E-14 GRAD(Rho)y -0.1599997E-13 GRAD(Rho)z -0.4480555E-13 Laplacian 0.1064717E+01 (-1/4)Del**2(Rho)) -0.2661792E+00 Diamond 0.3701190E+01 Metallicity 0.5631321E+01 Ellipticity 0.5840505E-02 Gb(Abramov) 0.4272761E+00 Vb(Abramov) -0.5883731E+00 Hb(Abramov) -0.1610970E+00 Ex_ueg -0.1047217E+00 Ec_ueg -0.1382381E-01 Delta_ex -0.1279542E+00 Delta_ec 0.2481988E-01 Delta_et -0.3476467E+00 Pxc 0.7575455E+01 Qxc -0.5155311E+01 3,-1 61 3 -1 0.321127 1.567400 -3.139742 Rho 0.2426766E+00 |GRAD(Rho)| 0.1174331E-14 GRAD(Rho)x 0.8724575E-15 GRAD(Rho)y 0.7850708E-15 GRAD(Rho)z 0.3919391E-16 Laplacian 0.8644658E+00 (-1/4)Del**2(Rho)) -0.2161165E+00 Diamond 0.3122504E+01 Metallicity 0.7526248E+01 Ellipticity 0.5744938E-02 Gb(Abramov) 0.4151686E+00 Vb(Abramov) -0.6142208E+00 Hb(Abramov) -0.1990522E+00 Ex_ueg -0.1117950E+00 Ec_ueg -0.1462434E-01 Delta_ex -0.1048743E+00 Delta_ec 0.1925909E-01 Delta_et -0.2678767E+00 Pxc 0.7644448E+01 Qxc -0.5445446E+01 3,-1 62 3 -1 1.011106 2.636059 -2.192523 Rho 0.1534368E+00 |GRAD(Rho)| 0.1152520E-14 GRAD(Rho)x -0.1004974E-14 GRAD(Rho)y -0.4641198E-15 GRAD(Rho)z -0.3208154E-15 Laplacian 0.5811151E+00 (-1/4)Del**2(Rho)) -0.1452788E+00 Diamond 0.1229017E+01 Metallicity 0.5214753E+01 Ellipticity 0.6078561E-01 Gb(Abramov) 0.2231180E+00 Vb(Abramov) -0.3009572E+00 Hb(Abramov) -0.7783923E-01 Ex_ueg -0.6066775E-01 Ec_ueg -0.8663883E-02 Delta_ex -0.6293801E-01 Delta_ec 0.1498745E-01 Delta_et -0.2009110E+00 Pxc 0.7002374E+01 Qxc -0.4199381E+01 3,-1 63 3 -1 1.915397 -1.140887 2.670984 Rho 0.1140529E+00 |GRAD(Rho)| 0.3248949E-12 GRAD(Rho)x 0.2223133E-12 GRAD(Rho)y 0.2162764E-12 GRAD(Rho)z -0.9673696E-13 Laplacian 0.4354031E+00 (-1/4)Del**2(Rho)) -0.1088508E+00 Diamond 0.6397360E+00 Metallicity 0.4245210E+01 Ellipticity 0.4373938E-01 Gb(Abramov) 0.1495829E+00 Vb(Abramov) -0.1903150E+00 Hb(Abramov) -0.4073214E-01 Ex_ueg -0.4085016E-01 Ec_ueg -0.6183924E-02 Delta_ex -0.4383758E-01 Delta_ec 0.1192161E-01 Delta_et -0.1520432E+00 Pxc 0.6605863E+01 Qxc -0.3677153E+01 3,-1 64 3 -1 1.608135 1.745419 -0.397600 Rho 0.6904031E-01 |GRAD(Rho)| 0.1187535E-12 GRAD(Rho)x 0.1083571E-12 GRAD(Rho)y 0.4830149E-13 GRAD(Rho)z 0.5299632E-14 Laplacian 0.2748276E+00 (-1/4)Del**2(Rho)) -0.6870691E-01 Diamond 0.2126771E+00 Metallicity 0.2913336E+01 Ellipticity 0.5284536E-01 Gb(Abramov) 0.7916566E-01 Vb(Abramov) -0.8962442E-01 Hb(Abramov) -0.1045875E-01 Ex_ueg -0.2091809E-01 Ec_ueg -0.3491651E-02 Delta_ex -0.2446556E-01 Delta_ec 0.8000516E-02 Delta_et -0.9146439E-01 Pxc 0.5990888E+01 Qxc -0.3057998E+01 3,-1 65 3 -1 2.164200 2.620972 -1.118756 Rho 0.1262409E+00 |GRAD(Rho)| 0.1235563E-15 GRAD(Rho)x 0.1116389E-15 GRAD(Rho)y 0.5123194E-16 GRAD(Rho)z 0.1334924E-16 Laplacian 0.4789539E+00 (-1/4)Del**2(Rho)) -0.1197385E+00 Diamond 0.7961793E+00 Metallicity 0.4570738E+01 Ellipticity 0.5683709E-01 Gb(Abramov) 0.1710412E+00 Vb(Abramov) -0.2223439E+00 Hb(Abramov) -0.5130272E-01 Ex_ueg -0.4677193E-01 Ec_ueg -0.6940425E-02 Delta_ex -0.4941478E-01 Delta_ec 0.1283226E-01 Delta_et -0.1666541E+00 Pxc 0.6739059E+01 Qxc -0.3850823E+01 3,-1 66 3 -1 2.968912 3.080124 0.037368 Rho 0.2272102E+00 |GRAD(Rho)| 0.2056483E-13 GRAD(Rho)x 0.1669793E-13 GRAD(Rho)y -0.8880863E-14 GRAD(Rho)z 0.8075978E-14 Laplacian 0.8247935E+00 (-1/4)Del**2(Rho)) -0.2061984E+00 Diamond 0.2742427E+01 Metallicity 0.7068290E+01 Ellipticity 0.3196750E-01 Gb(Abramov) 0.3803772E+00 Vb(Abramov) -0.5545561E+00 Hb(Abramov) -0.1741789E+00 Ex_ueg -0.1023974E+00 Ec_ueg -0.1355947E-01 Delta_ex -0.9830633E-01 Delta_ec 0.1863141E-01 Delta_et -0.2579747E+00 Pxc 0.7551722E+01 Qxc -0.5276376E+01 3,-1 67 3 -1 2.539122 0.071492 3.237161 Rho 0.2283604E+00 |GRAD(Rho)| 0.1066093E-15 GRAD(Rho)x -0.9123561E-16 GRAD(Rho)y -0.5215012E-16 GRAD(Rho)z -0.1794355E-16 Laplacian 0.8174409E+00 (-1/4)Del**2(Rho)) -0.2043602E+00 Diamond 0.2746694E+01 Metallicity 0.7192138E+01 Ellipticity 0.3109615E-01 Gb(Abramov) 0.3812047E+00 Vb(Abramov) -0.5580491E+00 Hb(Abramov) -0.1768444E+00 Ex_ueg -0.1030891E+00 Ec_ueg -0.1363821E-01 Delta_ex -0.9762678E-01 Delta_ec 0.1856186E-01 Delta_et -0.2575851E+00 Pxc 0.7558843E+01 Qxc -0.5259538E+01 3,-1 68 3 -1 -3.544688 0.675554 -1.392030 Rho 0.2326679E+00 |GRAD(Rho)| 0.4696723E-15 GRAD(Rho)x 0.2826515E-15 GRAD(Rho)y -0.1878651E-15 GRAD(Rho)z -0.3246643E-15 Laplacian 0.8079351E+00 (-1/4)Del**2(Rho)) -0.2019838E+00 Diamond 0.2790677E+01 Metallicity 0.7506962E+01 Ellipticity 0.1124887E-01 Gb(Abramov) 0.3873699E+00 Vb(Abramov) -0.5727561E+00 Hb(Abramov) -0.1853861E+00 Ex_ueg -0.1056900E+00 Ec_ueg -0.1393374E-01 Delta_ex -0.9703918E-01 Delta_ec 0.1838780E-01 Delta_et -0.2559979E+00 Pxc 0.7585182E+01 Qxc -0.5277368E+01 3,-1 69 3 -1 -3.028771 0.440462 -2.769827 Rho 0.2262294E+00 |GRAD(Rho)| 0.8282425E-15 GRAD(Rho)x -0.1850733E-15 GRAD(Rho)y 0.2655618E-16 GRAD(Rho)z -0.8068633E-15 Laplacian 0.8370699E+00 (-1/4)Del**2(Rho)) -0.2092675E+00 Diamond 0.2756061E+01 Metallicity 0.6914589E+01 Ellipticity 0.3069304E-01 Gb(Abramov) 0.3806781E+00 Vb(Abramov) -0.5520887E+00 Hb(Abramov) -0.1714106E+00 Ex_ueg -0.1018084E+00 Ec_ueg -0.1349239E-01 Delta_ex -0.9958437E-01 Delta_ec 0.1880132E-01 Delta_et -0.2597364E+00 Pxc 0.7545621E+01 Qxc -0.5296670E+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 48 41 59 46 58 63 61 55 62 54 37 69 43 64 51 65 66 30 45 38 52 57 33 44 68 35 49 50 67 56 39 53 40 60 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 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 1.887990 2.465171 1.733895 1.920403 1.738093 2.011700 1.739770 2.289219 1.917159 1.747722 1.920820 1.739672 1.731149 2.213170 1.931780 1.971016 1.738230 1.914181 1.739028 2.330175 1.746785 1.905769 1.966886 2.217262 1.729602 1.938293 2.152885 1.927677 1.736863 1.732422 1.597776 1.604239 1.614579 1.495283 1.888458 2.466127 1.733953 1.920736 1.738124 2.012787 1.739842 2.290506 1.917681 1.747726 1.921148 1.739708 1.731202 2.214602 1.932452 1.972000 1.738265 1.914768 1.739102 2.331336 1.746801 1.906014 1.967933 2.218713 1.729678 1.938974 2.154233 1.928413 1.736889 1.732468 1.597990 1.604299 1.614604 1.495289 25 29 21 23 21 23 21 27 23 20 23 21 21 25 23 23 21 23 24 27 22 23 23 25 21 23 25 23 21 24 21 21 21 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 Mo O W O O Mo O W Mo O Mo O O O O O P O O O O O O O O O O O O 2.2397 -0.9391 2.4098 -0.7885 -0.7085 2.2217 -0.7132 2.4172 2.1861 -0.9682 2.1994 -0.7875 -1.0166 -1.0429 -1.0443 -0.8708 2.0262 -0.7943 -0.7136 -0.9552 -0.9711 -0.8004 -0.9872 -0.7274 -0.7178 -0.9960 -0.7207 -0.7251 -0.7118 1.9666 1.9449 2.1078 1.9692 1.9760 1.9926 1.9788 2.1045 2.0049 1.9417 1.9879 1.9683 1.8970 1.8923 1.8950 1.9101 2.5867 1.9635 1.9798 1.9373 1.9415 1.9640 1.9387 1.9806 1.9775 1.9302 1.9773 1.9759 1.9788 6.1226 4.9642 6.1062 4.7828 4.7003 6.1144 4.7005 6.1015 6.1253 4.9938 6.1334 4.7831 5.0830 5.1154 5.1128 4.9211 7.5795 4.7960 4.6998 4.9895 4.9975 4.8017 5.0167 4.7136 4.7074 5.0387 4.7111 4.7168 4.6994 3.6710 0.0300 3.3493 0.0365 0.0322 3.6712 0.0339 3.3497 3.6837 0.0328 3.6793 0.0361 0.0365 0.0352 0.0365 0.0396 0.8076 0.0348 0.0339 0.0283 0.0321 0.0347 0.0319 0.0333 0.0328 0.0271 0.0323 0.0323 0.0336 0.0000 0.0000 14.0269 0.0000 0.0000 0.0000 0.0000 14.0271 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 Mo O W O O Mo O W Mo O Mo O O O O O P O O O O O O O O O O O O 3.110592 -1.193371 2.432976 -0.829917 -0.996898 3.111290 -0.991940 2.447926 3.105718 -1.069043 3.110918 -0.826792 -1.122175 -1.084475 -1.080371 -0.955086 2.000133 -0.836005 -0.987943 -1.230372 -1.071705 -0.840741 -1.097839 -1.008696 -0.994866 -1.112755 -0.997622 -1.002696 -0.988248 2.326232 -0.964670 1.939875 -0.717320 -0.776266 2.330201 -0.751800 1.952631 2.323440 -0.857714 2.331383 -0.711289 -0.925575 -0.855758 -0.859830 -0.887614 1.627959 -0.722626 -0.744873 -0.952352 -0.857472 -0.723715 -0.849500 -0.774628 -0.762681 -0.846417 -0.773057 -0.773617 -0.742947 2.411176 -1.025357 2.056301 -0.733979 -0.791040 2.485095 -0.781601 2.097296 2.467882 -0.939075 2.488753 -0.743223 -0.958876 -0.913461 -0.957864 -0.874833 1.693375 -0.714201 -0.764771 -1.029794 -0.912071 -0.735887 -0.933884 -0.796547 -0.792501 -0.978710 -0.798602 -0.755495 -0.768108 -1.05419022 -1.60766999 1.93414746 2.72705817 5.95917711 -27.12477199 -32.92874761 7.43229693 32.99191298 -13.39147404 -191.8326 227.1203 -70.4761 -201.2803 -12.2475 -248.7161 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 Apr20-2024 07:32:20 Nodes: 1 Procs: 1 0 Apr20-2024 07:32:21 Nodes: 1 Procs: 1 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr20-2024 07:32:22 Nodes: 1 Procs: 1 Apr20-2024 07:32:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr20-2024 07:32:26 Nodes: 1 Procs: 1 Apr20-2024 07:32:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr20-2024 07:32:28 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -9.11485574 -9.13192817 -9.13478868 -9.13590525 -9.13775765 -9.13837858 -9.13928092 -9.13955220 -9.13956722 -9.13968834 -9.13946313 -9.13976526 -9.13984124 -9.13992567 -9.13996984 -9.14007839 -9.14013111 -9.14017018 -9.14017847 -9.14015541 -9.14016864 -9.14015100 -9.14015050 GEOMETRY CONVERGED