ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.40 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 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 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 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 11:34:29 Nodes: 1 Procs: 1 Mar18-2024 11:34:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:32 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) 0.45 0.03 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 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 11:34:29 Nodes: 1 Procs: 1 Mar18-2024 11:34:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 11:34:32 Nodes: 1 Procs: 1 Mar18-2024 11:34:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 11:34:33 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1166.2623609999996 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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.O ADF 2019 Mar18-2024 11:34:32 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar18-2024 11:34:28 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar18-2024 11:34:30 1 1 Tungsten TZP 4d t21.P ADF 2019 Mar18-2024 11:34:27 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar18-2024 11:34:26 1 1 Hydrogen TZP 1 1 -6.97349853 0.47571295 0.00100000 F 0.15130552 0.00066667 F 0.47571295 0.15130552 0.15691449 0.01000000 F 0.05952526 0.00666667 F Cartesian 1166.2623609999996 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314.972078 4476.493934 438.960205 462.820646 1476.843777 118.907287 243.105016 1147.267417 483.778563 301.046921 1143.115793 391.008591 1341.044396 422.870474 903.465848 178.242108 711.491453 218.591510 564.166483 208.250286 1418.321982 608.337141 59.986170 430.268967 643.733259 1429.863005 4989.109475 1800.899054 3878.864169 8504.446048 21590.133940 804.539224 1647.164704 1219.465562 1424.170460 1530.162131 3096.564762 1466.223496 3241.899602 1824.325381 1099.336626 635.436462 335.498777 1233.743463 671.518474 929.977370 2891.478288 279.448067 718.006939 -116.222548 -40.171749 -4.172571 -16.809366 0.000000 0.000000 0.000000 21.220078 40.392876 38.873393 1.264603 16.618757 4.701139 1.344478 8.981695 0.779382 11.138475 11.352697 8.771961 2.130237 18.260793 15.146074 21.509464 17.101946 35.339834 16.744726 16.333731 240.326869 24.160991 27.984055 90.288122 7.421844 16.241382 78.680369 34.135566 22.462607 88.564179 31.268050 107.993861 34.949262 76.648654 15.264120 62.155062 19.681038 54.007227 20.732964 151.399430 70.659174 7.166910 54.309510 86.986315 202.222674 748.043608 292.447285 687.834065 1570.659951 4099.466494 164.488080 339.323261 266.337964 319.711880 345.786629 702.559226 333.115458 760.299188 431.855014 264.051937 152.976649 81.567726 303.218581 168.255734 234.709233 795.724804 254.193015 655.015403 -136.233 -57.725 -38.537 -29.286 -16.599 -6.674 202.197 24.058 42.947 29.103 30.641 46.528 -0.220 0.086 0.013 -0.016 0.006 0.018 -0.224 -0.184 -0.047 0.129 0.005 0.024 -0.137 -0.013 -0.048 0.034 -0.022 0.007 114.546 40.487 4.557 17.478 0.535 0.917 0.00855777 0.00087559 0.00257318 0.00147082 0.00216745 0.00446094 5.531142 39.975543 36.864945 45.887169 61.002289 54.449818 1.000000 298.150000 17863.7605 27155.1300 39532.9076 1 NOSYM 298.15 47.051 38.192 126.786 212.029 0.889 0.889 71.865 73.643 2.981 2.981 100.742 106.704 1166.2623609999996 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -7.998 -7.957 -7.930 -7.767 -7.722 -7.591 -7.586 -7.366 -7.338 -7.245 -4.013 -3.734 -3.646 -3.567 -3.234 -3.095 -2.893 -2.802 -2.724 -2.186 A A A A A A A A A A A A A A A A A A A A 0.00000000032593 0.00031435666672 0.00020963729690 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 74 74 74 74 15 1 1 -2.814805 2.453130 1.869329 2.450062 1.259983 -0.336040 1.095229 -3.849174 0.985247 -1.317405 -0.506957 1.181502 1.611719 3.840317 -0.976229 -3.946194 3.437617 -0.496673 3.881069 -0.702275 1.281852 -0.905894 -2.408753 -0.618505 0.915616 -4.282591 -1.708899 -1.027578 3.063611 -0.418212 -2.977792 0.662463 -0.499825 1.139702 -0.882605 0.621420 -3.684555 -2.108069 0.275625 -2.816612 -1.387630 -2.234923 2.519623 -2.073129 -1.010825 0.465412 1.581449 -2.206212 0.322427 -0.281745 3.021949 4.558429 -0.220341 -1.413162 0.333506 1.471546 1.156391 0.874177 -3.034141 -0.517130 0.778755 2.348867 -0.683940 -2.439857 -1.231428 -0.543594 -2.701498 2.401047 0.136212 3.119399 -0.453325 -0.233239 0.112745 -0.041280 1.460352 5.473450 -0.461865 -1.157611 1.141070 0.131376 3.370637 1 3 -3 -2.814805 2.453130 1.869329 Rho 0.3193463E+03 3,-3 2 3 -3 2.450062 1.259983 -0.336040 Rho 0.3188987E+03 3,-3 3 3 -3 1.095229 -3.849174 0.985247 Rho 0.3195110E+03 3,-3 4 3 -3 -1.317405 -0.506957 1.181502 Rho 0.3187659E+03 3,-3 5 3 -3 1.611719 3.840317 -0.976229 Rho 0.3193924E+03 3,-3 6 3 -3 -3.946194 3.437617 -0.496673 Rho 0.3193399E+03 3,-3 7 3 -3 3.881069 -0.702275 1.281852 Rho 0.3194736E+03 3,-3 8 3 -3 -0.905894 -2.408753 -0.618505 Rho 0.3188245E+03 3,-3 9 3 -3 0.915616 -4.282591 -1.708899 Rho 0.3195005E+03 3,-3 10 3 -3 -1.027578 3.063611 -0.418212 Rho 0.3188457E+03 3,-3 11 3 -3 -2.977792 0.662463 -0.499825 Rho 0.3188025E+03 3,-3 12 3 -3 1.139702 -0.882605 0.621420 Rho 0.3187274E+03 3,-3 13 3 -3 -3.684555 -2.108069 0.275625 Rho 0.3193979E+03 3,-3 14 3 -3 -2.816612 -1.387630 -2.234923 Rho 0.3193526E+03 3,-3 15 3 -3 2.519623 -2.073129 -1.010825 Rho 0.3189914E+03 3,-3 16 3 -3 0.465412 1.581449 -2.206212 Rho 0.3193945E+03 3,-3 17 3 -3 0.322427 -0.281745 3.021949 Rho 0.3186606E+03 3,-3 18 3 -3 4.558429 -0.220341 -1.413162 Rho 0.3186871E+03 3,-3 19 3 -3 0.333506 1.471546 1.156391 Rho 0.3187928E+03 3,-3 20 3 -3 0.874177 -3.034141 -0.517130 Rho 0.1240648E+06 3,-3 21 3 -3 0.778755 2.348867 -0.683940 Rho 0.4361415E+07 3,-3 22 3 -3 -2.439857 -1.231428 -0.543594 Rho 0.4361415E+07 3,-3 23 3 -3 -2.701498 2.401047 0.136212 Rho 0.4361416E+07 3,-3 24 3 -3 3.119399 -0.453325 -0.233239 Rho 0.4361415E+07 3,-3 25 3 -3 0.112745 -0.041280 1.460352 Rho 0.2439505E+04 3,-3 26 3 -3 5.473450 -0.461865 -1.157611 Rho 0.4494989E+00 3,-3 27 3 -3 1.141070 0.131376 3.370637 Rho 0.4508655E+00 3,-3 28 3 -1 -2.839626 1.466757 -0.192607 Rho 0.1643260E+00 |GRAD(Rho)| 0.2709196E-11 GRAD(Rho)x -0.3584029E-12 GRAD(Rho)y -0.2531066E-11 GRAD(Rho)z -0.8972166E-12 Laplacian 0.6935174E+00 (-1/4)Del**2(Rho)) -0.1733794E+00 Diamond 0.1561511E+01 Metallicity 0.4898535E+01 Ellipticity 0.1559469E-01 Gb(Abramov) 0.2571370E+00 Vb(Abramov) -0.3408947E+00 Hb(Abramov) -0.8375768E-01 Ex_ueg -0.6647526E-01 Ec_ueg -0.9366804E-02 Delta_ex -0.7611799E-01 Delta_ec 0.1709230E-01 Delta_et -0.2299946E+00 Pxc 0.7096899E+01 Qxc -0.4453350E+01 3,-1 29 3 -1 -1.802224 2.740445 -0.156669 Rho 0.1613522E+00 |GRAD(Rho)| 0.7626813E-15 GRAD(Rho)x 0.7250602E-15 GRAD(Rho)y 0.2996464E-16 GRAD(Rho)z -0.2346756E-15 Laplacian 0.6618722E+00 (-1/4)Del**2(Rho)) -0.1654681E+00 Diamond 0.1459566E+01 Metallicity 0.4978866E+01 Ellipticity 0.2068117E-01 Gb(Abramov) 0.2476192E+00 Vb(Abramov) -0.3297704E+00 Hb(Abramov) -0.8215119E-01 Ex_ueg -0.6487612E-01 Ec_ueg -0.9174134E-02 Delta_ex -0.7233022E-01 Delta_ec 0.1641505E-01 Delta_et -0.2204548E+00 Pxc 0.7071634E+01 Qxc -0.4406334E+01 3,-1 30 3 +1 -0.294826 -1.354111 0.275869 Rho 0.1137812E-01 |GRAD(Rho)| 0.7628610E-17 GRAD(Rho)x -0.4016271E-17 GRAD(Rho)y 0.6312713E-17 GRAD(Rho)z -0.1488257E-17 Laplacian 0.5279698E-01 (-1/4)Del**2(Rho)) -0.1319924E-01 Diamond 0.2099402E-02 Metallicity 0.7512563E+00 Ellipticity -0.1383153E+01 Gb(Abramov) 0.1045217E-01 Vb(Abramov) -0.7705087E-02 Hb(Abramov) 0.2747079E-02 Ex_ueg -0.1890075E-02 Ec_ueg -0.4309374E-03 Delta_ex -0.2600258E-02 Delta_ec 0.7587783E-03 Delta_et -0.5557801E-02 Pxc 0.4385961E+01 Qxc -0.3426900E+01 3,+1 31 3 -1 0.990301 -1.918873 0.074197 Rho 0.3863925E-01 |GRAD(Rho)| 0.5467699E-11 GRAD(Rho)x 0.4946231E-12 GRAD(Rho)y -0.5040636E-11 GRAD(Rho)z -0.2059871E-11 Laplacian 0.1610372E+00 (-1/4)Del**2(Rho)) -0.4025930E-01 Diamond 0.5973489E-01 Metallicity 0.1889738E+01 Ellipticity 0.5587713E-01 Gb(Abramov) 0.3951945E-01 Vb(Abramov) -0.3877961E-01 Hb(Abramov) 0.7398473E-03 Ex_ueg -0.9647691E-02 Ec_ueg -0.1797260E-02 Delta_ex -0.1256574E-01 Delta_ec 0.5049209E-02 Delta_et -0.4973565E-01 Pxc 0.5367999E+01 Qxc -0.2488655E+01 3,-1 32 3 -1 0.897156 -3.702591 -1.154589 Rho 0.2339525E+00 |GRAD(Rho)| 0.9739530E-14 GRAD(Rho)x 0.1831727E-14 GRAD(Rho)y 0.7654088E-14 GRAD(Rho)z 0.5737435E-14 Laplacian 0.8470328E+00 (-1/4)Del**2(Rho)) -0.2117582E+00 Diamond 0.2906792E+01 Metallicity 0.7226465E+01 Ellipticity 0.1841923E-01 Gb(Abramov) 0.3962160E+00 Vb(Abramov) -0.5806738E+00 Hb(Abramov) -0.1844578E+00 Ex_ueg -0.1064687E+00 Ec_ueg -0.1402207E-01 Delta_ex -0.1016692E+00 Delta_ec 0.1886955E-01 Delta_et -0.2611976E+00 Pxc 0.7592939E+01 Qxc -0.5388003E+01 3,-1 33 3 -1 0.992893 -3.472481 0.287996 Rho 0.2365573E+00 |GRAD(Rho)| 0.1002816E-15 GRAD(Rho)x 0.6116256E-16 GRAD(Rho)y 0.7274997E-16 GRAD(Rho)z 0.3198396E-16 Laplacian 0.8231100E+00 (-1/4)Del**2(Rho)) -0.2057775E+00 Diamond 0.2908877E+01 Metallicity 0.7575001E+01 Ellipticity 0.1499282E-02 Gb(Abramov) 0.3969791E+00 Vb(Abramov) -0.5881807E+00 Hb(Abramov) -0.1912016E+00 Ex_ueg -0.1080522E+00 Ec_ueg -0.1420146E-01 Delta_ex -0.9933439E-01 Delta_ec 0.1872562E-01 Delta_et -0.2612621E+00 Pxc 0.7608530E+01 Qxc -0.5304731E+01 3,-1 34 3 -1 1.734380 -2.514736 -0.763940 Rho 0.1248458E+00 |GRAD(Rho)| 0.2192157E-15 GRAD(Rho)x -0.2142655E-15 GRAD(Rho)y -0.2393376E-16 GRAD(Rho)z 0.3966147E-16 Laplacian 0.4877059E+00 (-1/4)Del**2(Rho)) -0.1219265E+00 Diamond 0.7980285E+00 Metallicity 0.4406344E+01 Ellipticity 0.3905723E-01 Gb(Abramov) 0.1708260E+00 Vb(Abramov) -0.2197255E+00 Hb(Abramov) -0.4889951E-01 Ex_ueg -0.4608402E-01 Ec_ueg -0.6853310E-02 Delta_ex -0.5015941E-01 Delta_ec 0.1305681E-01 Delta_et -0.1691737E+00 Pxc 0.6724344E+01 Qxc -0.3841628E+01 3,-1 35 3 +1 1.510120 -1.770281 -0.172389 Rho 0.2954163E-01 |GRAD(Rho)| 0.7095926E-16 GRAD(Rho)x 0.6662043E-17 GRAD(Rho)y 0.5869451E-16 GRAD(Rho)z 0.3931652E-16 Laplacian 0.1250277E+00 (-1/4)Del**2(Rho)) -0.3125693E-01 Diamond 0.1667383E-01 Metallicity 0.1555957E+01 Ellipticity -0.1948065E+01 Gb(Abramov) 0.2894370E-01 Vb(Abramov) -0.2663046E-01 Hb(Abramov) 0.2313235E-02 Ex_ueg -0.6744727E-02 Ec_ueg -0.1319988E-02 Delta_ex -0.7792954E-02 Delta_ec 0.1515376E-02 Delta_et -0.1398809E-01 Pxc 0.5109687E+01 Qxc -0.5142587E+01 3,+1 36 3 -1 -3.377273 2.963594 -0.204664 Rho 0.2433357E+00 |GRAD(Rho)| 0.6562708E-15 GRAD(Rho)x -0.3990948E-15 GRAD(Rho)y 0.3468363E-15 GRAD(Rho)z -0.3887407E-15 Laplacian 0.8607595E+00 (-1/4)Del**2(Rho)) -0.2151899E+00 Diamond 0.3103892E+01 Metallicity 0.7592900E+01 Ellipticity 0.1222072E-01 Gb(Abramov) 0.4157791E+00 Vb(Abramov) -0.6163684E+00 Hb(Abramov) -0.2005892E+00 Ex_ueg -0.1122000E+00 Ec_ueg -0.1467000E-01 Delta_ex -0.1044182E+00 Delta_ec 0.1901750E-01 Delta_et -0.2639043E+00 Pxc 0.7648258E+01 Qxc -0.5490639E+01 3,-1 37 3 -1 -1.615851 -1.847800 -0.576371 Rho 0.1390371E+00 |GRAD(Rho)| 0.1095232E-13 GRAD(Rho)x -0.9027935E-14 GRAD(Rho)y 0.6200335E-14 GRAD(Rho)z 0.7432884E-16 Laplacian 0.5895405E+00 (-1/4)Del**2(Rho)) -0.1473851E+00 Diamond 0.1105524E+01 Metallicity 0.4361648E+01 Ellipticity 0.1323097E-01 Gb(Abramov) 0.2053971E+00 Vb(Abramov) -0.2634091E+00 Hb(Abramov) -0.5801197E-01 Ex_ueg -0.5319767E-01 Ec_ueg -0.7745466E-02 Delta_ex -0.6231119E-01 Delta_ec 0.1553314E-01 Delta_et -0.2051113E+00 Pxc 0.6868233E+01 Qxc -0.4011501E+01 3,-1 38 3 -1 -1.823361 -0.846273 0.343341 Rho 0.7538328E-01 |GRAD(Rho)| 0.2308853E-15 GRAD(Rho)x 0.1442311E-15 GRAD(Rho)y 0.7613556E-16 GRAD(Rho)z 0.1634282E-15 Laplacian 0.3244522E+00 (-1/4)Del**2(Rho)) -0.8111306E-01 Diamond 0.2847699E+00 Metallicity 0.2857069E+01 Ellipticity 0.3274612E-01 Gb(Abramov) 0.9269964E-01 Vb(Abramov) -0.1042862E+00 Hb(Abramov) -0.1158659E-01 Ex_ueg -0.2351898E-01 Ec_ueg -0.3859835E-02 Delta_ex -0.2959435E-01 Delta_ec 0.9518915E-02 Delta_et -0.1112233E+00 Pxc 0.6093260E+01 Qxc -0.3109004E+01 3,-1 39 3 +1 -1.368480 1.210207 0.671250 Rho 0.5583099E-02 |GRAD(Rho)| 0.7107438E-17 GRAD(Rho)x -0.3809473E-17 GRAD(Rho)y -0.5957311E-17 GRAD(Rho)z -0.7169579E-18 Laplacian 0.2055463E-01 (-1/4)Del**2(Rho)) -0.5138658E-02 Diamond 0.2838016E-03 Metallicity 0.5890639E+00 Ellipticity -0.1223075E+01 Gb(Abramov) 0.3930271E-02 Vb(Abramov) -0.2721885E-02 Hb(Abramov) 0.1208386E-02 Ex_ueg -0.7315076E-03 Ec_ueg -0.1720916E-03 Delta_ex -0.8259525E-03 Delta_ec 0.2577263E-03 Delta_et -0.1602079E-02 Pxc 0.4250687E+01 Qxc -0.3204765E+01 3,+1 40 3 -1 -0.183379 2.711931 -0.527628 Rho 0.1320342E+00 |GRAD(Rho)| 0.7842992E-13 GRAD(Rho)x -0.5832737E-14 GRAD(Rho)y -0.7779770E-13 GRAD(Rho)z -0.8046742E-14 Laplacian 0.5481318E+00 (-1/4)Del**2(Rho)) -0.1370329E+00 Diamond 0.9620482E+00 Metallicity 0.4304002E+01 Ellipticity 0.1893387E-01 Gb(Abramov) 0.1896536E+00 Vb(Abramov) -0.2422743E+00 Hb(Abramov) -0.5262070E-01 Ex_ueg -0.4965548E-01 Ec_ueg -0.7303568E-02 Delta_ex -0.5716944E-01 Delta_ec 0.1453867E-01 Delta_et -0.1902427E+00 Pxc 0.6798798E+01 Qxc -0.3932233E+01 3,-1 41 3 -1 0.545460 1.859621 0.271060 Rho 0.9748306E-01 |GRAD(Rho)| 0.8597043E-16 GRAD(Rho)x -0.1138243E-16 GRAD(Rho)y 0.3088960E-16 GRAD(Rho)z 0.7941781E-16 Laplacian 0.3999137E+00 (-1/4)Del**2(Rho)) -0.9997843E-01 Diamond 0.4784404E+00 Metallicity 0.3557914E+01 Ellipticity 0.4577593E-01 Gb(Abramov) 0.1259381E+00 Vb(Abramov) -0.1518977E+00 Hb(Abramov) -0.2595964E-01 Ex_ueg -0.3313528E-01 Ec_ueg -0.5172839E-02 Delta_ex -0.3867383E-01 Delta_ec 0.1109176E-01 Delta_et -0.1369379E+00 Pxc 0.6405627E+01 Qxc -0.3486717E+01 3,-1 42 3 -1 2.081719 -0.648482 0.216352 Rho 0.7354593E-01 |GRAD(Rho)| 0.2559721E-15 GRAD(Rho)x 0.2138995E-15 GRAD(Rho)y 0.5833389E-16 GRAD(Rho)z -0.1279291E-15 Laplacian 0.3037820E+00 (-1/4)Del**2(Rho)) -0.7594550E-01 Diamond 0.2563768E+00 Metallicity 0.2928525E+01 Ellipticity 0.2037635E-01 Gb(Abramov) 0.8769837E-01 Vb(Abramov) -0.9945125E-01 Hb(Abramov) -0.1175288E-01 Ex_ueg -0.2275778E-01 Ec_ueg -0.3752749E-02 Delta_ex -0.2749465E-01 Delta_ec 0.8847449E-02 Delta_et -0.1027171E+00 Pxc 0.6064296E+01 Qxc -0.3107635E+01 3,-1 43 3 +1 1.358693 0.607602 0.395104 Rho 0.1410959E-01 |GRAD(Rho)| 0.1081308E-16 GRAD(Rho)x -0.2184344E-17 GRAD(Rho)y 0.9352150E-17 GRAD(Rho)z 0.4968775E-17 Laplacian 0.6805226E-01 (-1/4)Del**2(Rho)) -0.1701307E-01 Diamond 0.3217877E-02 Metallicity 0.8342469E+00 Ellipticity -0.1304944E+01 Gb(Abramov) 0.1370756E-01 Vb(Abramov) -0.1040205E-01 Hb(Abramov) 0.3305506E-02 Ex_ueg -0.2518088E-02 Ec_ueg -0.5578103E-03 Delta_ex -0.3448198E-02 Delta_ec 0.8051302E-03 Delta_et -0.6333417E-02 Pxc 0.4514238E+01 Qxc -0.4282783E+01 3,+1 44 3 -1 3.904462 -0.343148 -0.840732 Rho 0.1682548E+00 |GRAD(Rho)| 0.7647632E-16 GRAD(Rho)x 0.6543160E-16 GRAD(Rho)y 0.3696452E-16 GRAD(Rho)z 0.1417594E-16 Laplacian 0.6663753E+00 (-1/4)Del**2(Rho)) -0.1665938E+00 Diamond 0.1576065E+01 Metallicity 0.5302816E+01 Ellipticity 0.1257345E+00 Gb(Abramov) 0.2582986E+00 Vb(Abramov) -0.3500034E+00 Hb(Abramov) -0.9170480E-01 Ex_ueg -0.6860276E-01 Ec_ueg -0.9622147E-02 Delta_ex -0.7384893E-01 Delta_ec 0.1681957E-01 Delta_et -0.2283166E+00 Pxc 0.7129673E+01 Qxc -0.4390654E+01 3,-1 45 3 -1 -0.063304 -2.692750 -0.565407 Rho 0.1463428E+00 |GRAD(Rho)| 0.4300496E-14 GRAD(Rho)x -0.1521705E-14 GRAD(Rho)y 0.2116268E-14 GRAD(Rho)z -0.3420540E-14 Laplacian 0.6261163E+00 (-1/4)Del**2(Rho)) -0.1565291E+00 Diamond 0.1220116E+01 Metallicity 0.4472778E+01 Ellipticity 0.2522205E-01 Gb(Abramov) 0.2210393E+00 Vb(Abramov) -0.2855496E+00 Hb(Abramov) -0.6451026E-01 Ex_ueg -0.5695699E-01 Ec_ueg -0.8209815E-02 Delta_ex -0.6671305E-01 Delta_ec 0.1576937E-01 Delta_et -0.2087148E+00 Pxc 0.6937670E+01 Qxc -0.4230547E+01 3,-1 46 3 -1 0.962104 0.042032 3.288106 Rho 0.3306614E+00 |GRAD(Rho)| 0.3382097E-15 GRAD(Rho)x 0.4269131E-16 GRAD(Rho)y 0.1697081E-15 GRAD(Rho)z 0.2894174E-15 Laplacian -0.1802837E+01 (-1/4)Del**2(Rho)) 0.4507091E+00 Diamond 0.6457210E+01 Metallicity -0.6043603E+01 Ellipticity 0.9564151E-02 Gb(Abramov) 0.1535117E+00 Vb(Abramov) -0.7577326E+00 Hb(Abramov) -0.6042209E+00 Ex_ueg -0.1688741E+00 Ec_ueg -0.2093221E-01 Delta_ex 0.1821882E+00 Delta_ec 0.6230556E-01 Delta_et -0.1501235E+01 Pxc 0.8067667E+01 Qxc 0.2924109E+01 3,-1 47 3 -1 -2.764541 2.430583 1.075876 Rho 0.2441244E+00 |GRAD(Rho)| 0.1199413E-10 GRAD(Rho)x -0.7913225E-12 GRAD(Rho)y 0.3674928E-12 GRAD(Rho)z 0.1196236E-10 Laplacian 0.8767403E+00 (-1/4)Del**2(Rho)) -0.2191851E+00 Diamond 0.3176165E+01 Metallicity 0.7494816E+01 Ellipticity 0.9793868E-02 Gb(Abramov) 0.4199153E+00 Vb(Abramov) -0.6206456E+00 Hb(Abramov) -0.2007303E+00 Ex_ueg -0.1126852E+00 Ec_ueg -0.1472469E-01 Delta_ex -0.1064589E+00 Delta_ec 0.1937333E-01 Delta_et -0.2689661E+00 Pxc 0.7652804E+01 Qxc -0.5495125E+01 3,-1 48 3 -1 2.781372 -1.317048 -0.635056 Rho 0.1621939E+00 |GRAD(Rho)| 0.5904067E-15 GRAD(Rho)x 0.2005232E-15 GRAD(Rho)y 0.4960496E-15 GRAD(Rho)z 0.2496104E-15 Laplacian 0.6136045E+00 (-1/4)Del**2(Rho)) -0.1534011E+00 Diamond 0.1380845E+01 Metallicity 0.5417290E+01 Ellipticity 0.4447112E-01 Gb(Abramov) 0.2407705E+00 Vb(Abramov) -0.3281399E+00 Hb(Abramov) -0.8736936E-01 Ex_ueg -0.6532775E-01 Ec_ueg -0.9228614E-02 Delta_ex -0.6731488E-01 Delta_ec 0.1550609E-01 Delta_et -0.2091815E+00 Pxc 0.7078826E+01 Qxc -0.4341189E+01 3,-1 49 3 -1 1.231111 3.158210 -0.841525 Rho 0.2473689E+00 |GRAD(Rho)| 0.2425601E-13 GRAD(Rho)x -0.1180420E-13 GRAD(Rho)y -0.2085420E-13 GRAD(Rho)z 0.3757330E-14 Laplacian 0.8915194E+00 (-1/4)Del**2(Rho)) -0.2228799E+00 Diamond 0.3271995E+01 Metallicity 0.7534555E+01 Ellipticity 0.3819019E-01 Gb(Abramov) 0.4284700E+00 Vb(Abramov) -0.6340601E+00 Hb(Abramov) -0.2055901E+00 Ex_ueg -0.1146864E+00 Ec_ueg -0.1494999E-01 Delta_ex -0.1085798E+00 Delta_ec 0.1953598E-01 Delta_et -0.2709378E+00 Pxc 0.7671335E+01 Qxc -0.5557938E+01 3,-1 50 3 -1 -3.116874 -1.708289 -0.100665 Rho 0.2500120E+00 |GRAD(Rho)| 0.3337308E-14 GRAD(Rho)x 0.2403243E-14 GRAD(Rho)y 0.1935680E-14 GRAD(Rho)z -0.1270902E-14 Laplacian 0.8750769E+00 (-1/4)Del**2(Rho)) -0.2187692E+00 Diamond 0.3278700E+01 Metallicity 0.7813311E+01 Ellipticity 0.1018225E-01 Gb(Abramov) 0.4307315E+00 Vb(Abramov) -0.6426937E+00 Hb(Abramov) -0.2119623E+00 Ex_ueg -0.1163232E+00 Ec_ueg -0.1513396E-01 Delta_ex -0.1070041E+00 Delta_ec 0.1934551E-01 Delta_et -0.2694408E+00 Pxc 0.7686236E+01 Qxc -0.5531211E+01 3,-1 51 3 -1 -2.641809 -1.314208 -1.459466 Rho 0.2426502E+00 |GRAD(Rho)| 0.9898657E-15 GRAD(Rho)x -0.1654764E-15 GRAD(Rho)y -0.1293589E-15 GRAD(Rho)z -0.9673252E-15 Laplacian 0.9055603E+00 (-1/4)Del**2(Rho)) -0.2263901E+00 Diamond 0.3220424E+01 Metallicity 0.7183404E+01 Ellipticity 0.3010543E-01 Gb(Abramov) 0.4219686E+00 Vb(Abramov) -0.6175471E+00 Hb(Abramov) -0.1955785E+00 Ex_ueg -0.1117788E+00 Ec_ueg -0.1462251E-01 Delta_ex -0.1095939E+00 Delta_ec 0.1970617E-01 Delta_et -0.2720181E+00 Pxc 0.7644295E+01 Qxc -0.5561401E+01 3,-1 52 3 -1 -0.466574 -0.234066 1.337947 Rho 0.2133586E+00 |GRAD(Rho)| 0.1046796E-15 GRAD(Rho)x -0.7732633E-16 GRAD(Rho)y -0.6934575E-16 GRAD(Rho)z -0.1302382E-16 Laplacian 0.8471737E+00 (-1/4)Del**2(Rho)) -0.2117934E+00 Diamond 0.2856156E+01 Metallicity 0.6196657E+01 Ellipticity 0.4210656E-01 Gb(Abramov) 0.3599308E+00 Vb(Abramov) -0.5080682E+00 Hb(Abramov) -0.1481374E+00 Ex_ueg -0.9415972E-01 Ec_ueg -0.1261694E-01 Delta_ex -0.1008693E+00 Delta_ec 0.2220129E-01 Delta_et -0.3165208E+00 Pxc 0.7462959E+01 Qxc -0.4543401E+01 3,-1 53 3 -1 1.649806 1.760698 -0.493018 Rho 0.1120335E+00 |GRAD(Rho)| 0.1428727E-12 GRAD(Rho)x -0.2065176E-13 GRAD(Rho)y 0.1411323E-12 GRAD(Rho)z 0.8233592E-14 Laplacian 0.4672207E+00 (-1/4)Del**2(Rho)) -0.1168052E+00 Diamond 0.6799680E+00 Metallicity 0.3840057E+01 Ellipticity 0.2533109E-01 Gb(Abramov) 0.1526266E+00 Vb(Abramov) -0.1884479E+00 Hb(Abramov) -0.3582137E-01 Ex_ueg -0.3988862E-01 Ec_ueg -0.6059595E-02 Delta_ex -0.4696200E-01 Delta_ec 0.1305724E-01 Delta_et -0.1662881E+00 Pxc 0.6582721E+01 Qxc -0.3596624E+01 3,-1 54 3 -1 -2.712197 -0.223913 -0.506445 Rho 0.1284072E+00 |GRAD(Rho)| 0.2309956E-13 GRAD(Rho)x -0.1579090E-13 GRAD(Rho)y 0.1504435E-13 GRAD(Rho)z -0.7609514E-14 Laplacian 0.5368987E+00 (-1/4)Del**2(Rho)) -0.1342247E+00 Diamond 0.9174260E+00 Metallicity 0.4194720E+01 Ellipticity 0.2150464E-01 Gb(Abramov) 0.1833223E+00 Vb(Abramov) -0.2324199E+00 Hb(Abramov) -0.4909760E-01 Ex_ueg -0.4784510E-01 Ec_ueg -0.7075950E-02 Delta_ex -0.5569896E-01 Delta_ec 0.1446899E-01 Delta_et -0.1887048E+00 Pxc 0.6761650E+01 Qxc -0.3849541E+01 3,-1 55 3 -1 0.220137 -0.125965 2.087818 Rho 0.1890047E+00 |GRAD(Rho)| 0.1178046E-15 GRAD(Rho)x -0.1950686E-17 GRAD(Rho)y -0.2079285E-16 GRAD(Rho)z -0.1159387E-15 Laplacian 0.5474128E+00 (-1/4)Del**2(Rho)) -0.1368532E+00 Diamond 0.1702655E+01 Metallicity 0.7835843E+01 Ellipticity 0.9286394E-01 Gb(Abramov) 0.2699622E+00 Vb(Abramov) -0.4030711E+00 Hb(Abramov) -0.1331090E+00 Ex_ueg -0.8010908E-01 Ec_ueg -0.1098560E-01 Delta_ex -0.6402224E-01 Delta_ec 0.1620140E-01 Delta_et -0.2315654E+00 Pxc 0.7292192E+01 Qxc -0.3951649E+01 3,-1 56 3 -1 0.208049 0.569123 1.327242 Rho 0.1998126E+00 |GRAD(Rho)| 0.4165838E-16 GRAD(Rho)x 0.5414499E-17 GRAD(Rho)y -0.4101817E-16 GRAD(Rho)z 0.4859430E-17 Laplacian 0.7179713E+00 (-1/4)Del**2(Rho)) -0.1794928E+00 Diamond 0.2233287E+01 Metallicity 0.6554572E+01 Ellipticity 0.4038949E-01 Gb(Abramov) 0.3157450E+00 Vb(Abramov) -0.4519971E+00 Hb(Abramov) -0.1362521E+00 Ex_ueg -0.8627447E-01 Ec_ueg -0.1170548E-01 Delta_ex -0.8406778E-01 Delta_ec 0.1909268E-01 Delta_et -0.2699904E+00 Pxc 0.7370436E+01 Qxc -0.4403143E+01 3,-1 57 3 -1 0.533792 -0.375943 1.122216 Rho 0.1951486E+00 |GRAD(Rho)| 0.1375645E-12 GRAD(Rho)x -0.8093513E-13 GRAD(Rho)y 0.8383521E-13 GRAD(Rho)z 0.7311055E-13 Laplacian 0.6714656E+00 (-1/4)Del**2(Rho)) -0.1678664E+00 Diamond 0.2040087E+01 Metallicity 0.6738011E+01 Ellipticity 0.5016559E-01 Gb(Abramov) 0.3004252E+00 Vb(Abramov) -0.4329841E+00 Hb(Abramov) -0.1325588E+00 Ex_ueg -0.8359987E-01 Ec_ueg -0.1139402E-01 Delta_ex -0.7823084E-01 Delta_ec 0.1808819E-01 Delta_et -0.2554067E+00 Pxc 0.7337173E+01 Qxc -0.4324968E+01 3,-1 58 3 -1 2.742189 0.458083 -0.290230 Rho 0.1803048E+00 |GRAD(Rho)| 0.7106684E-15 GRAD(Rho)x 0.1130823E-15 GRAD(Rho)y -0.7013162E-15 GRAD(Rho)z 0.2043382E-16 Laplacian 0.7296606E+00 (-1/4)Del**2(Rho)) -0.1824151E+00 Diamond 0.1825344E+01 Metallicity 0.5434642E+01 Ellipticity 0.3558455E-01 Gb(Abramov) 0.2868369E+00 Vb(Abramov) -0.3912587E+00 Hb(Abramov) -0.1044218E+00 Ex_ueg -0.7523063E-01 Ec_ueg -0.1041093E-01 Delta_ex -0.8188115E-01 Delta_ec 0.1739791E-01 Delta_et -0.2360851E+00 Pxc 0.7226122E+01 Qxc -0.4706379E+01 3,-1 59 3 -1 0.609645 1.932863 -1.510278 Rho 0.2475187E+00 |GRAD(Rho)| 0.2789413E-14 GRAD(Rho)x 0.5132613E-15 GRAD(Rho)y 0.1505686E-14 GRAD(Rho)z 0.2291353E-14 Laplacian 0.8821861E+00 (-1/4)Del**2(Rho)) -0.2205465E+00 Diamond 0.3263671E+01 Metallicity 0.7621954E+01 Ellipticity 0.2915292E-01 Gb(Abramov) 0.4271969E+00 Vb(Abramov) -0.6338473E+00 Hb(Abramov) -0.2066504E+00 Ex_ueg -0.1147790E+00 Ec_ueg -0.1496041E-01 Delta_ex -0.1075805E+00 Delta_ec 0.1954292E-01 Delta_et -0.2720245E+00 Pxc 0.7672184E+01 Qxc -0.5504833E+01 3,-1 60 3 -1 5.270402 -0.409618 -1.211067 Rho 0.3297681E+00 |GRAD(Rho)| 0.3115616E-11 GRAD(Rho)x -0.2782984E-11 GRAD(Rho)y 0.1365298E-11 GRAD(Rho)z 0.3130890E-12 Laplacian -0.1802260E+01 (-1/4)Del**2(Rho)) 0.4505650E+00 Diamond 0.6437671E+01 Metallicity -0.6018341E+01 Ellipticity 0.1928440E-02 Gb(Abramov) 0.1515656E+00 Vb(Abramov) -0.7536962E+00 Hb(Abramov) -0.6021306E+00 Ex_ueg -0.1682661E+00 Ec_ueg -0.2086600E-01 Delta_ex 0.1819255E+00 Delta_ec 0.6230637E-01 Delta_et -0.1499512E+01 Pxc 0.8064125E+01 Qxc 0.2919854E+01 3,-1 61 3 -1 3.532214 -0.588990 0.590917 Rho 0.2600527E+00 |GRAD(Rho)| 0.5077312E-15 GRAD(Rho)x -0.3421200E-15 GRAD(Rho)y 0.5561957E-16 GRAD(Rho)z -0.3710140E-15 Laplacian 0.9185965E+00 (-1/4)Del**2(Rho)) -0.2296491E+00 Diamond 0.3617327E+01 Metallicity 0.7947993E+01 Ellipticity 0.1770496E-01 Gb(Abramov) 0.4573077E+00 Vb(Abramov) -0.6849662E+00 Hb(Abramov) -0.2276586E+00 Ex_ueg -0.1225934E+00 Ec_ueg -0.1583631E-01 Delta_ex -0.1135329E+00 Delta_ec 0.2013849E-01 Delta_et -0.2810909E+00 Pxc 0.7741286E+01 Qxc -0.5637605E+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 47 33 45 32 31 34 53 58 49 40 59 41 38 52 37 54 50 51 36 29 28 61 42 48 44 57 55 56 46 60 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 23 24 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 27 26 1.737597 1.723450 1.889455 1.726459 2.448654 1.968444 2.024839 1.842282 1.733114 1.960691 1.733328 2.086806 2.181906 1.529687 1.935135 1.969293 1.728841 1.739809 1.739049 1.883716 1.871778 1.713948 2.198618 1.894237 1.875449 1.570438 1.593855 1.558772 0.981035 0.980257 1.737648 1.723526 1.889716 1.726486 2.449696 1.969048 2.025260 1.842822 1.733129 1.961370 1.733358 2.088080 2.183584 1.529880 1.935420 1.969822 1.728955 1.739823 1.739113 1.884076 1.872171 1.713953 2.200050 1.894915 1.876932 1.570564 1.594736 1.559079 0.981509 0.980495 21 21 23 21 27 23 25 23 21 25 21 25 25 19 23 23 21 20 21 23 23 20 25 23 23 19 19 19 17 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 O Mo O W O O O W O W O W O O P O O O O O O O O O O H H -0.7858 2.2784 -0.9586 2.3689 -0.6845 -0.9105 -0.7439 2.3600 -0.7847 2.4373 -0.6958 2.5613 -0.9680 -0.6781 2.0380 -0.9958 -1.0094 -1.0158 -0.7406 -0.7444 -0.9553 -0.7319 -0.6765 -0.7045 -0.9105 0.3183 0.3327 1.9709 1.9778 1.9374 2.1171 1.9851 1.8955 1.9730 2.1172 1.9702 2.0727 1.9822 2.0859 1.9303 1.9827 2.5690 1.9359 1.9315 1.8851 1.9741 1.9673 1.9460 1.9735 1.8656 1.8790 1.8978 0.5843 0.5770 4.7781 6.0923 4.9879 6.1314 4.6643 4.9763 4.7334 6.1204 4.7781 6.1193 4.6725 6.0913 5.0099 4.6611 7.5529 5.0271 5.0468 5.0932 4.7284 4.7410 4.9767 4.7201 4.7688 4.7938 4.9718 0.0974 0.0902 0.0369 3.6515 0.0333 3.3561 0.0351 0.0387 0.0375 3.3755 0.0364 3.3446 0.0412 3.2338 0.0278 0.0343 0.8402 0.0328 0.0312 0.0375 0.0381 0.0362 0.0327 0.0382 0.0422 0.0318 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 14.0264 0.0000 0.0000 0.0000 14.0269 0.0000 14.0261 0.0000 14.0277 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 O Mo O W O O O W O W O W O O P O O O O O O O O O O H H -0.816374 3.118196 -0.922634 2.465646 -0.958105 -0.951465 -0.772790 2.469115 -0.818225 2.426606 -0.716418 2.510541 -1.106394 -0.954265 2.028669 -0.943940 -0.960163 -1.049777 -0.769276 -0.796623 -1.041649 -0.789115 -0.499631 -0.515988 -0.943601 0.156177 0.151483 -0.697195 2.325391 -0.698268 1.951564 -0.706400 -0.764179 -0.634780 1.955520 -0.691818 1.930132 -0.582219 1.958883 -0.849827 -0.720157 1.578600 -0.735801 -0.735961 -0.847452 -0.630140 -0.696668 -0.833510 -0.681031 -0.626393 -0.681902 -0.760736 0.446173 0.428174 -0.688639 2.431207 -0.836630 2.072579 -0.732737 -0.862680 -0.623893 2.093351 -0.687545 2.003813 -0.651402 2.232206 -0.966492 -0.716102 1.731587 -0.803495 -0.824514 -0.867500 -0.633365 -0.693130 -0.943735 -0.719576 -0.643860 -0.695440 -0.856286 0.439901 0.442376 14.95536990 0.24863558 3.90025659 15.45758423 15.65916895 6.12356685 0.36865617 -35.35735205 2.58939289 19.69818310 -186.0330 191.8691 -38.8666 -181.0153 -2.6812 -216.7271 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 Mar18-2024 11:34:26 Nodes: 1 Procs: 1 0 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Mar18-2024 11:34:27 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Mar18-2024 11:34:28 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 11:34:29 Nodes: 1 Procs: 1 Mar18-2024 11:34:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 11:34:32 Nodes: 1 Procs: 1 Mar18-2024 11:34:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 11:34:33 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -6.97349853 -7.38585902 -7.72278169 -7.83990142 -7.89770639 -7.91994964 -7.94475816 -7.94863802 -7.95400449 -7.95649111 -7.95802359 -7.95978173 -7.96136048 -7.96221060 -7.96256165 -7.96302743 -7.96328379 -7.96363419 -7.96403658 -7.96427804 -7.96452790 -7.96469318 -7.96484904 -7.96499314 -7.96513002 -7.96522630 -7.96528178 -7.96529702 -7.96530255 -7.96527622 -7.96522893 -7.96521526 -7.96521671 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