ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 14:59:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.37 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 Mar14-2024 14:59:06 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 14:59:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar14-2024 14:59:06 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 0 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 14:59:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar14-2024 14:59:06 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 0 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 14:59:09 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar14-2024 14:59:06 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 0 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar14-2024 14:59:09 Nodes: 1 Procs: 1 Mar14-2024 14:59:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar14-2024 14:59:11 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1483.1122999999986 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-0.632575 -1.117812 1.634803 1.365365 -2.593949 -3.956894 -0.796958 -4.164819 0.843505 -0.841407 2.446405 1.416521 1.354733 1.953791 2.767544 -2.089811 -0.315321 3.772861 -3.302902 -1.591497 1.889316 -1.703710 -1.438183 -1.471872 3.399008 2.295368 0.832496 4.084821 -0.711884 -2.739590 0.806709 3.499447 3.607910 0.043260 -0.171801 -3.926836 3.279610 3.938181 -0.701947 2.385039 -0.290794 0.545182 0.437212 -1.556178 2.334473 0.843264 1 3 -3 -0.159998 -2.325023 2.579206 Rho 0.4361416E+07 3,-3 2 3 -3 0.137461 2.279445 -2.516353 Rho 0.4361416E+07 3,-3 3 3 -3 2.735602 2.105546 -0.418039 Rho 0.4361416E+07 3,-3 4 3 -3 -1.568789 -2.545460 -0.906765 Rho 0.4361416E+07 3,-3 5 3 -3 -2.823573 0.410218 -1.861915 Rho 0.4361416E+07 3,-3 6 3 -3 2.327887 -0.061148 2.588249 Rho 0.4361415E+07 3,-3 7 3 -3 1.532121 -1.748549 3.248268 Rho 0.3189301E+03 3,-3 8 3 -3 0.281943 1.086710 -3.773862 Rho 0.3193386E+03 3,-3 9 3 -3 -3.355193 0.688653 -3.503426 Rho 0.3193016E+03 3,-3 10 3 -3 3.992992 1.066972 -1.024162 Rho 0.3193260E+03 3,-3 11 3 -3 -2.830215 -1.518591 -1.980116 Rho 0.3189326E+03 3,-3 12 3 -3 -0.311527 -2.956867 -2.034442 Rho 0.3193319E+03 3,-3 13 3 -3 0.559088 -0.411959 1.470234 Rho 0.3186051E+03 3,-3 14 3 -3 -1.321452 -0.418091 -0.442696 Rho 0.3186231E+03 3,-3 15 3 -3 0.731591 1.313035 -0.632575 Rho 0.3186378E+03 3,-3 16 3 -3 -1.117812 1.634803 1.365365 Rho 0.3185569E+03 3,-3 17 3 -3 -2.593949 -3.956894 -0.796958 Rho 0.3193019E+03 3,-3 18 3 -3 -4.164819 0.843505 -0.841407 Rho 0.3193276E+03 3,-3 19 3 -3 2.446405 1.416521 1.354733 Rho 0.3187806E+03 3,-3 20 3 -3 1.953791 2.767544 -2.089811 Rho 0.3189359E+03 3,-3 21 3 -3 -0.315321 3.772861 -3.302902 Rho 0.3193006E+03 3,-3 22 3 -3 -1.591497 1.889316 -1.703710 Rho 0.3188320E+03 3,-3 23 3 -3 -1.438183 -1.471872 3.399008 Rho 0.3193195E+03 3,-3 24 3 -3 2.295368 0.832496 4.084821 Rho 0.3193143E+03 3,-3 25 3 -3 -0.711884 -2.739590 0.806709 Rho 0.3187533E+03 3,-3 26 3 -3 3.499447 3.607910 0.043260 Rho 0.3192992E+03 3,-3 27 3 -3 -0.171801 -3.926836 3.279610 Rho 0.3192909E+03 3,-3 28 3 -3 3.938181 -0.701947 2.385039 Rho 0.3193101E+03 3,-3 29 3 -3 -0.290794 0.545182 0.437212 Rho 0.1943352E+04 3,-3 30 3 -3 -1.556178 2.334473 0.843264 Rho 0.4626415E+00 3,-3 31 3 -1 -2.032623 -0.003188 -1.121303 Rho 0.7179813E-01 |GRAD(Rho)| 0.2750377E-13 GRAD(Rho)x -0.2035382E-13 GRAD(Rho)y 0.5355200E-14 GRAD(Rho)z -0.1770597E-13 Laplacian 0.2825674E+00 (-1/4)Del**2(Rho)) -0.7064184E-01 Diamond 0.2268928E+00 Metallicity 0.3024682E+01 Ellipticity 0.4418687E-01 Gb(Abramov) 0.8270608E-01 Vb(Abramov) -0.9477032E-01 Hb(Abramov) -0.1206424E-01 Ex_ueg -0.2203954E-01 Ec_ueg -0.3651208E-02 Delta_ex -0.2531156E-01 Delta_ec 0.8045683E-02 Delta_et -0.9274177E-01 Pxc 0.6036233E+01 Qxc -0.3145980E+01 3,-1 32 3 -1 -2.807886 -0.615304 -1.913279 Rho 0.1477603E+00 |GRAD(Rho)| 0.1958664E-15 GRAD(Rho)x 0.1341912E-16 GRAD(Rho)y 0.1951293E-15 GRAD(Rho)z -0.1039818E-16 Laplacian 0.5565361E+00 (-1/4)Del**2(Rho)) -0.1391340E+00 Diamond 0.1127407E+01 Metallicity 0.5113476E+01 Ellipticity 0.6778800E-01 Gb(Abramov) 0.2113324E+00 Vb(Abramov) -0.2835308E+00 Hb(Abramov) -0.7219841E-01 Ex_ueg -0.5769376E-01 Ec_ueg -0.8300297E-02 Delta_ex -0.5974739E-01 Delta_ec 0.1453232E-01 Delta_et -0.1938557E+00 Pxc 0.6950807E+01 Qxc -0.4111347E+01 3,-1 33 3 +1 -2.056501 -0.946790 -1.207670 Rho 0.3843617E-01 |GRAD(Rho)| 0.3275314E-16 GRAD(Rho)x 0.1868787E-16 GRAD(Rho)y 0.2074021E-16 GRAD(Rho)z 0.1712820E-16 Laplacian 0.1682973E+00 (-1/4)Del**2(Rho)) -0.4207432E-01 Diamond 0.4026252E-01 Metallicity 0.1792405E+01 Ellipticity -0.7121044E+01 Gb(Abramov) 0.4061859E-01 Vb(Abramov) -0.3916285E-01 Hb(Abramov) 0.1455735E-02 Ex_ueg -0.9580140E-02 Ec_ueg -0.1786424E-02 Delta_ex -0.1178598E-01 Delta_ec 0.2903543E-02 Delta_et -0.2835901E-01 Pxc 0.5362748E+01 Qxc -0.4059172E+01 3,+1 34 3 -1 -0.777253 2.057980 -2.086052 Rho 0.1375803E+00 |GRAD(Rho)| 0.1204460E-13 GRAD(Rho)x 0.5344249E-14 GRAD(Rho)y -0.5477440E-14 GRAD(Rho)z -0.9301018E-14 Laplacian 0.5555206E+00 (-1/4)Del**2(Rho)) -0.1388802E+00 Diamond 0.1021971E+01 Metallicity 0.4548207E+01 Ellipticity 0.8629625E-02 Gb(Abramov) 0.1978627E+00 Vb(Abramov) -0.2568453E+00 Hb(Abramov) -0.5898258E-01 Ex_ueg -0.5245581E-01 Ec_ueg -0.7653281E-02 Delta_ex -0.5849147E-01 Delta_ec 0.1454103E-01 Delta_et -0.1914290E+00 Pxc 0.6854028E+01 Qxc -0.4022513E+01 3,-1 35 3 -1 0.197267 -1.330599 1.993600 Rho 0.5582366E-01 |GRAD(Rho)| 0.6439108E-16 GRAD(Rho)x -0.1825991E-16 GRAD(Rho)y -0.6174023E-16 GRAD(Rho)z 0.9647705E-18 Laplacian 0.2237425E+00 (-1/4)Del**2(Rho)) -0.5593561E-01 Diamond 0.1304620E+00 Metallicity 0.2511281E+01 Ellipticity 0.1234995E-01 Gb(Abramov) 0.6070208E-01 Vb(Abramov) -0.6546855E-01 Hb(Abramov) -0.4766469E-02 Ex_ueg -0.1575710E-01 Ec_ueg -0.2739226E-02 Delta_ex -0.1888912E-01 Delta_ec 0.6575664E-02 Delta_et -0.7131146E-01 Pxc 0.5752389E+01 Qxc -0.2872580E+01 3,-1 36 3 -1 0.065946 0.153157 0.865207 Rho 0.1406987E+00 |GRAD(Rho)| 0.8282041E-15 GRAD(Rho)x -0.5714448E-15 GRAD(Rho)y 0.4190351E-15 GRAD(Rho)z -0.4286985E-15 Laplacian 0.7479197E+00 (-1/4)Del**2(Rho)) -0.1869799E+00 Diamond 0.1715072E+01 Metallicity 0.3506780E+01 Ellipticity 0.2862534E-01 Gb(Abramov) 0.2339362E+00 Vb(Abramov) -0.2808925E+00 Hb(Abramov) -0.4695627E-01 Ex_ueg -0.5404705E-01 Ec_ueg -0.7850784E-02 Delta_ex -0.8245121E-01 Delta_ec 0.2531316E-01 Delta_et -0.3465362E+00 Pxc 0.6884287E+01 Qxc -0.3257246E+01 3,-1 37 3 +1 0.838205 -1.205648 2.335503 Rho 0.3662041E-01 |GRAD(Rho)| 0.1947041E-15 GRAD(Rho)x 0.1858699E-15 GRAD(Rho)y -0.5374139E-16 GRAD(Rho)z -0.2177015E-16 Laplacian 0.1535363E+00 (-1/4)Del**2(Rho)) -0.3838407E-01 Diamond 0.3061363E-01 Metallicity 0.1812484E+01 Ellipticity -0.3185261E+01 Gb(Abramov) 0.3718446E-01 Vb(Abramov) -0.3598485E-01 Hb(Abramov) 0.1199607E-02 Ex_ueg -0.8981508E-02 Ec_ueg -0.1689886E-02 Delta_ex -0.1036664E-01 Delta_ec 0.2212297E-02 Delta_et -0.2132826E-01 Pxc 0.5314860E+01 Qxc -0.4685916E+01 3,+1 38 3 -1 2.301586 2.445231 -1.299631 Rho 0.1376084E+00 |GRAD(Rho)| 0.1054801E-14 GRAD(Rho)x -0.9410129E-15 GRAD(Rho)y 0.9225205E-16 GRAD(Rho)z -0.4675351E-15 Laplacian 0.5248710E+00 (-1/4)Del**2(Rho)) -0.1312178E+00 Diamond 0.9756243E+00 Metallicity 0.4815433E+01 Ellipticity 0.6750204E-01 Gb(Abramov) 0.1927902E+00 Vb(Abramov) -0.2543627E+00 Hb(Abramov) -0.6157248E-01 Ex_ueg -0.5247006E-01 Ec_ueg -0.7655054E-02 Delta_ex -0.5537660E-01 Delta_ec 0.1393364E-01 Delta_et -0.1838320E+00 Pxc 0.6854303E+01 Qxc -0.3974308E+01 3,-1 39 3 -1 1.688392 1.686962 -0.510400 Rho 0.8164999E-01 |GRAD(Rho)| 0.1337764E-12 GRAD(Rho)x 0.1251950E-12 GRAD(Rho)y 0.4414752E-13 GRAD(Rho)z 0.1653285E-13 Laplacian 0.3270460E+00 (-1/4)Del**2(Rho)) -0.8176150E-01 Diamond 0.3119546E+00 Metallicity 0.3237908E+01 Ellipticity 0.7322487E-01 Gb(Abramov) 0.9863037E-01 Vb(Abramov) -0.1154992E+00 Hb(Abramov) -0.1686887E-01 Ex_ueg -0.2616133E-01 Ec_ueg -0.4227611E-02 Delta_ex -0.3027806E-01 Delta_ec 0.9267788E-02 Delta_et -0.1101008E+00 Pxc 0.6188208E+01 Qxc -0.3267021E+01 3,-1 40 3 -1 2.574626 1.725612 0.518773 Rho 0.1446506E+00 |GRAD(Rho)| 0.3234454E-15 GRAD(Rho)x 0.9871661E-16 GRAD(Rho)y -0.2505862E-16 GRAD(Rho)z 0.3069918E-15 Laplacian 0.6072048E+00 (-1/4)Del**2(Rho)) -0.1518012E+00 Diamond 0.1188489E+01 Metallicity 0.4523538E+01 Ellipticity 0.1230596E-01 Gb(Abramov) 0.2156472E+00 Vb(Abramov) -0.2794932E+00 Hb(Abramov) -0.6384603E-01 Ex_ueg -0.5608051E-01 Ec_ueg -0.8101958E-02 Delta_ex -0.6473982E-01 Delta_ec 0.1574119E-01 Delta_et -0.2088960E+00 Pxc 0.6921847E+01 Qxc -0.4112765E+01 3,-1 41 3 -1 3.147256 2.919880 -0.168369 Rho 0.2379071E+00 |GRAD(Rho)| 0.6145975E-15 GRAD(Rho)x 0.6011359E-15 GRAD(Rho)y -0.4000706E-16 GRAD(Rho)z 0.1215120E-15 Laplacian 0.8711031E+00 (-1/4)Del**2(Rho)) -0.2177758E+00 Diamond 0.3048199E+01 Metallicity 0.7225854E+01 Ellipticity 0.2931857E-01 Gb(Abramov) 0.4074532E+00 Vb(Abramov) -0.5971306E+00 Hb(Abramov) -0.1896774E+00 Ex_ueg -0.1088750E+00 Ec_ueg -0.1429456E-01 Delta_ex -0.1050048E+00 Delta_ec 0.1929010E-01 Delta_et -0.2671049E+00 Pxc 0.7616537E+01 Qxc -0.5443455E+01 3,-1 42 3 -1 1.401716 -0.224983 1.995944 Rho 0.9086835E-01 |GRAD(Rho)| 0.6923981E-16 GRAD(Rho)x 0.5867228E-16 GRAD(Rho)y 0.1773094E-16 GRAD(Rho)z 0.3220758E-16 Laplacian 0.3623422E+00 (-1/4)Del**2(Rho)) -0.9058555E-01 Diamond 0.3951846E+00 Metallicity 0.3492867E+01 Ellipticity 0.8734866E-01 Gb(Abramov) 0.1131242E+00 Vb(Abramov) -0.1356629E+00 Hb(Abramov) -0.2253869E-01 Ex_ueg -0.3017185E-01 Ec_ueg -0.4775293E-02 Delta_ex -0.3441584E-01 Delta_ec 0.1009914E-01 Delta_et -0.1227967E+00 Pxc 0.6318324E+01 Qxc -0.3407800E+01 3,-1 43 3 -1 -2.125577 -3.307475 -0.846542 Rho 0.2373178E+00 |GRAD(Rho)| 0.4290904E-13 GRAD(Rho)x -0.3780342E-13 GRAD(Rho)y -0.9776359E-14 GRAD(Rho)z -0.1779073E-13 Laplacian 0.8851362E+00 (-1/4)Del**2(Rho)) -0.2212840E+00 Diamond 0.3075662E+01 Metallicity 0.7081961E+01 Ellipticity 0.2877711E-01 Gb(Abramov) 0.4087102E+00 Vb(Abramov) -0.5961363E+00 Hb(Abramov) -0.1874261E+00 Ex_ueg -0.1085156E+00 Ec_ueg -0.1425390E-01 Delta_ex -0.1065603E+00 Delta_ec 0.1949548E-01 Delta_et -0.2694030E+00 Pxc 0.7613047E+01 Qxc -0.5465897E+01 3,-1 44 3 -1 -1.423934 -1.438350 -0.650939 Rho 0.7609698E-01 |GRAD(Rho)| 0.1934922E-15 GRAD(Rho)x 0.1067262E-18 GRAD(Rho)y -0.1921138E-15 GRAD(Rho)z -0.2305370E-16 Laplacian 0.3101482E+00 (-1/4)Del**2(Rho)) -0.7753704E-01 Diamond 0.2712655E+00 Metallicity 0.3036148E+01 Ellipticity 0.5367859E-01 Gb(Abramov) 0.9092702E-01 Vb(Abramov) -0.1043170E+00 Hb(Abramov) -0.1338998E-01 Ex_ueg -0.2381634E-01 Ec_ueg -0.3901524E-02 Delta_ex -0.2824916E-01 Delta_ec 0.8902493E-02 Delta_et -0.1041104E+00 Pxc 0.6104367E+01 Qxc -0.3173174E+01 3,-1 45 3 +1 -0.506554 -1.231024 0.643441 Rho 0.1100461E-01 |GRAD(Rho)| 0.1689785E-16 GRAD(Rho)x -0.1040319E-16 GRAD(Rho)y -0.1256214E-16 GRAD(Rho)z -0.4416297E-17 Laplacian 0.4924534E-01 (-1/4)Del**2(Rho)) -0.1231133E-01 Diamond 0.1734284E-02 Metallicity 0.7618555E+00 Ellipticity -0.1334409E+01 Gb(Abramov) 0.9770800E-02 Vb(Abramov) -0.7230264E-02 Hb(Abramov) 0.2540535E-02 Ex_ueg -0.1807804E-02 Ec_ueg -0.4138156E-03 Delta_ex -0.2360254E-02 Delta_ec 0.6286820E-03 Delta_et -0.4623320E-02 Pxc 0.4368622E+01 Qxc -0.3754289E+01 3,+1 46 3 -1 -1.116978 -2.632982 0.009059 Rho 0.1423602E+00 |GRAD(Rho)| 0.5295775E-13 GRAD(Rho)x -0.2259593E-13 GRAD(Rho)y 0.1308822E-14 GRAD(Rho)z -0.4787728E-13 Laplacian 0.6102333E+00 (-1/4)Del**2(Rho)) -0.1525583E+00 Diamond 0.1175681E+01 Metallicity 0.4382935E+01 Ellipticity 0.7756490E-02 Gb(Abramov) 0.2131478E+00 Vb(Abramov) -0.2737372E+00 Hb(Abramov) -0.6058944E-01 Ex_ueg -0.5489970E-01 Ec_ueg -0.7956266E-02 Delta_ex -0.6485225E-01 Delta_ec 0.1595662E-01 Delta_et -0.2114088E+00 Pxc 0.6900184E+01 Qxc -0.4064286E+01 3,-1 47 3 -1 0.131601 0.864888 -0.001811 Rho 0.1335391E+00 |GRAD(Rho)| 0.5658926E-14 GRAD(Rho)x -0.2857284E-14 GRAD(Rho)y -0.4877849E-14 GRAD(Rho)z 0.2568319E-15 Laplacian 0.6839710E+00 (-1/4)Del**2(Rho)) -0.1709927E+00 Diamond 0.1460957E+01 Metallicity 0.3514980E+01 Ellipticity 0.4114699E-01 Gb(Abramov) 0.2141678E+00 Vb(Abramov) -0.2573429E+00 Hb(Abramov) -0.4317510E-01 Ex_ueg -0.5041150E-01 Ec_ueg -0.7398259E-02 Delta_ex -0.7437090E-01 Delta_ec 0.2316042E-01 Delta_et -0.3133256E+00 Pxc 0.6813968E+01 Qxc -0.3211121E+01 3,-1 48 3 -1 2.384615 0.713806 1.918149 Rho 0.1425407E+00 |GRAD(Rho)| 0.3600987E-15 GRAD(Rho)x 0.2612250E-16 GRAD(Rho)y -0.2998361E-15 GRAD(Rho)z 0.1977043E-15 Laplacian 0.6025410E+00 (-1/4)Del**2(Rho)) -0.1506353E+00 Diamond 0.1158521E+01 Metallicity 0.4448273E+01 Ellipticity 0.5772023E-02 Gb(Abramov) 0.2121013E+00 Vb(Abramov) -0.2735673E+00 Hb(Abramov) -0.6146604E-01 Ex_ueg -0.5499252E-01 Ec_ueg -0.7967735E-02 Delta_ex -0.6401070E-01 Delta_ec 0.1567243E-01 Delta_et -0.2075190E+00 Pxc 0.6901901E+01 Qxc -0.4084287E+01 3,-1 49 3 -1 1.885886 -0.950164 2.922277 Rho 0.1309807E+00 |GRAD(Rho)| 0.6714606E-16 GRAD(Rho)x -0.4661392E-16 GRAD(Rho)y 0.3632077E-17 GRAD(Rho)z -0.4819279E-16 Laplacian 0.5034487E+00 (-1/4)Del**2(Rho)) -0.1258622E+00 Diamond 0.8824374E+00 Metallicity 0.4623844E+01 Ellipticity 0.5675081E-01 Gb(Abramov) 0.1809026E+00 Vb(Abramov) -0.2359431E+00 Hb(Abramov) -0.5504046E-01 Ex_ueg -0.4912787E-01 Ec_ueg -0.7237360E-02 Delta_ex -0.5249475E-01 Delta_ec 0.1353412E-01 Delta_et -0.1771547E+00 Pxc 0.6788093E+01 Qxc -0.3878697E+01 3,-1 50 3 -1 -2.233353 -1.980860 -1.462545 Rho 0.1414935E+00 |GRAD(Rho)| 0.2024974E-12 GRAD(Rho)x -0.8600115E-13 GRAD(Rho)y -0.1570390E-12 GRAD(Rho)z -0.9459253E-13 Laplacian 0.5386864E+00 (-1/4)Del**2(Rho)) -0.1346716E+00 Diamond 0.1036307E+01 Metallicity 0.4914788E+01 Ellipticity 0.6324016E-01 Gb(Abramov) 0.2000948E+00 Vb(Abramov) -0.2655180E+00 Hb(Abramov) -0.6542320E-01 Ex_ueg -0.5445451E-01 Ec_ueg -0.7901221E-02 Delta_ex -0.5722890E-01 Delta_ec 0.1422306E-01 Delta_et -0.1885079E+00 Pxc 0.6891911E+01 Qxc -0.4023670E+01 3,-1 51 3 +1 1.319514 2.038685 -1.343939 Rho 0.4010270E-01 |GRAD(Rho)| 0.2354834E-14 GRAD(Rho)x 0.1225635E-14 GRAD(Rho)y 0.1600670E-14 GRAD(Rho)z -0.1216930E-14 Laplacian 0.1772746E+00 (-1/4)Del**2(Rho)) -0.4431866E-01 Diamond 0.4503498E-01 Metallicity 0.1826372E+01 Ellipticity -0.7910036E+01 Gb(Abramov) 0.4303617E-01 Vb(Abramov) -0.4175368E-01 Hb(Abramov) 0.1282493E-02 Ex_ueg -0.1013794E-01 Ec_ueg -0.1875575E-02 Delta_ex -0.1256357E-01 Delta_ec 0.3065357E-02 Delta_et -0.3022616E-01 Pxc 0.5405245E+01 Qxc -0.4098567E+01 3,+1 52 3 +1 -0.839077 1.075572 -0.797415 Rho 0.1636566E-01 |GRAD(Rho)| 0.1475798E-16 GRAD(Rho)x -0.9212330E-17 GRAD(Rho)y 0.1093689E-16 GRAD(Rho)z -0.3649018E-17 Laplacian 0.6221081E-01 (-1/4)Del**2(Rho)) -0.1555270E-01 Diamond 0.3385594E-02 Metallicity 0.1168521E+01 Ellipticity -0.1560706E+01 Gb(Abramov) 0.1339741E-01 Vb(Abramov) -0.1124212E-01 Hb(Abramov) 0.2155290E-02 Ex_ueg -0.3068762E-02 Ec_ueg -0.6646765E-03 Delta_ex -0.3239173E-02 Delta_ec 0.6597396E-03 Delta_et -0.5421345E-02 Pxc 0.4616925E+01 Qxc -0.4909774E+01 3,+1 53 3 -1 -0.638921 1.006159 0.800725 Rho 0.1406677E+00 |GRAD(Rho)| 0.2236225E-15 GRAD(Rho)x 0.1473751E-15 GRAD(Rho)y -0.1680420E-15 GRAD(Rho)z 0.7034248E-17 Laplacian 0.7204865E+00 (-1/4)Del**2(Rho)) -0.1801216E+00 Diamond 0.1645062E+01 Metallicity 0.3638966E+01 Ellipticity 0.8496761E-01 Gb(Abramov) 0.2293238E+00 Vb(Abramov) -0.2785260E+00 Hb(Abramov) -0.4920221E-01 Ex_ueg -0.5403116E-01 Ec_ueg -0.7848816E-02 Delta_ex -0.7935063E-01 Delta_ec 0.2425674E-01 Delta_et -0.3318527E+00 Pxc 0.6883989E+01 Qxc -0.3271282E+01 3,-1 54 3 +1 1.222224 0.862467 0.788837 Rho 0.1405723E-01 |GRAD(Rho)| 0.7888427E-15 GRAD(Rho)x 0.3612835E-15 GRAD(Rho)y -0.3266539E-15 GRAD(Rho)z 0.6205193E-15 Laplacian 0.5979573E-01 (-1/4)Del**2(Rho)) -0.1494893E-01 Diamond 0.2831381E-02 Metallicity 0.9435741E+00 Ellipticity -0.1438961E+01 Gb(Abramov) 0.1231686E-01 Vb(Abramov) -0.9684786E-02 Hb(Abramov) 0.2632073E-02 Ex_ueg -0.2505637E-02 Ec_ueg -0.5553518E-03 Delta_ex -0.3031092E-02 Delta_ec 0.7151162E-03 Delta_et -0.5614611E-02 Pxc 0.4511801E+01 Qxc -0.4238600E+01 3,+1 55 3 -1 1.101920 2.528462 -2.271826 Rho 0.1495011E+00 |GRAD(Rho)| 0.1982437E-15 GRAD(Rho)x -0.1650969E-15 GRAD(Rho)y -0.4967679E-16 GRAD(Rho)z -0.9785602E-16 Laplacian 0.5630940E+00 (-1/4)Del**2(Rho)) -0.1407735E+00 Diamond 0.1156268E+01 Metallicity 0.5153548E+01 Ellipticity 0.7102011E-01 Gb(Abramov) 0.2147628E+00 Vb(Abramov) -0.2887522E+00 Hb(Abramov) -0.7398934E-01 Ex_ueg -0.5860181E-01 Ec_ueg -0.8411586E-02 Delta_ex -0.6061876E-01 Delta_ec 0.1465100E-01 Delta_et -0.1957517E+00 Pxc 0.6966796E+01 Qxc -0.4137516E+01 3,-1 56 3 -1 -3.552339 0.645262 -1.310209 Rho 0.2425169E+00 |GRAD(Rho)| 0.1677965E-15 GRAD(Rho)x -0.8098990E-16 GRAD(Rho)y -0.1007224E-15 GRAD(Rho)z -0.1070108E-15 Laplacian 0.8557144E+00 (-1/4)Del**2(Rho)) -0.2139286E+00 Diamond 0.3081176E+01 Metallicity 0.7594880E+01 Ellipticity 0.1011227E-01 Gb(Abramov) 0.4134127E+00 Vb(Abramov) -0.6128969E+00 Hb(Abramov) -0.1994841E+00 Ex_ueg -0.1116969E+00 Ec_ueg -0.1461327E-01 Delta_ex -0.1037566E+00 Delta_ec 0.1899972E-01 Delta_et -0.2639614E+00 Pxc 0.7643523E+01 Qxc -0.5460958E+01 3,-1 57 3 -1 -0.887900 -2.770312 -1.518839 Rho 0.2437752E+00 |GRAD(Rho)| 0.1252452E-14 GRAD(Rho)x 0.8599892E-15 GRAD(Rho)y -0.7310233E-16 GRAD(Rho)z -0.9075856E-15 Laplacian 0.8603806E+00 (-1/4)Del**2(Rho)) -0.2150951E+00 Diamond 0.3123235E+01 Metallicity 0.7619123E+01 Ellipticity 0.1191703E-01 Gb(Abramov) 0.4165362E+00 Vb(Abramov) -0.6179772E+00 Hb(Abramov) -0.2014410E+00 Ex_ueg -0.1124703E+00 Ec_ueg -0.1470047E-01 Delta_ex -0.1044943E+00 Delta_ec 0.1912889E-01 Delta_et -0.2660483E+00 Pxc 0.7650793E+01 Qxc -0.5462645E+01 3,-1 58 3 -1 3.199794 -0.409674 2.477429 Rho 0.2395203E+00 |GRAD(Rho)| 0.1314708E-15 GRAD(Rho)x -0.5757114E-16 GRAD(Rho)y 0.3599551E-16 GRAD(Rho)z -0.1125808E-15 Laplacian 0.8703235E+00 (-1/4)Del**2(Rho)) -0.2175809E+00 Diamond 0.3081064E+01 Metallicity 0.7314246E+01 Ellipticity 0.2835445E-01 Gb(Abramov) 0.4102939E+00 Vb(Abramov) -0.6030070E+00 Hb(Abramov) -0.1927130E+00 Ex_ueg -0.1098605E+00 Ec_ueg -0.1440596E-01 Delta_ex -0.1051532E+00 Delta_ec 0.1933652E-01 Delta_et -0.2682618E+00 Pxc 0.7626044E+01 Qxc -0.5438066E+01 3,-1 59 3 -1 0.215977 1.634174 -3.199682 Rho 0.2430679E+00 |GRAD(Rho)| 0.1792752E-15 GRAD(Rho)x 0.1871604E-16 GRAD(Rho)y -0.1713039E-15 GRAD(Rho)z 0.4943962E-16 Laplacian 0.8643948E+00 (-1/4)Del**2(Rho)) -0.2160987E+00 Diamond 0.3127724E+01 Metallicity 0.7547103E+01 Ellipticity 0.1167719E-01 Gb(Abramov) 0.4158857E+00 Vb(Abramov) -0.6156726E+00 Hb(Abramov) -0.1997870E+00 Ex_ueg -0.1120354E+00 Ec_ueg -0.1465144E-01 Delta_ex -0.1049068E+00 Delta_ec 0.1924287E-01 Delta_et -0.2676424E+00 Pxc 0.7646711E+01 Qxc -0.5451723E+01 3,-1 60 3 -1 0.427787 1.771965 -1.529419 Rho 0.7611689E-01 |GRAD(Rho)| 0.2118339E-15 GRAD(Rho)x -0.7451518E-16 GRAD(Rho)y 0.7590432E-16 GRAD(Rho)z -0.1831929E-15 Laplacian 0.3028115E+00 (-1/4)Del**2(Rho)) -0.7570287E-01 Diamond 0.2638502E+00 Metallicity 0.3111066E+01 Ellipticity 0.5495346E-01 Gb(Abramov) 0.8972136E-01 Vb(Abramov) -0.1037398E+00 Hb(Abramov) -0.1401848E-01 Ex_ueg -0.2382465E-01 Ec_ueg -0.3902688E-02 Delta_ex -0.2755590E-01 Delta_ec 0.8643866E-02 Delta_et -0.1010556E+00 Pxc 0.6104676E+01 Qxc -0.3187914E+01 3,-1 61 3 -1 -0.107087 3.088677 -2.939796 Rho 0.2375457E+00 |GRAD(Rho)| 0.3222209E-13 GRAD(Rho)x 0.1591002E-13 GRAD(Rho)y -0.2370489E-13 GRAD(Rho)z 0.1494031E-13 Laplacian 0.8832974E+00 (-1/4)Del**2(Rho)) -0.2208244E+00 Diamond 0.3071594E+01 Metallicity 0.7108067E+01 Ellipticity 0.2843677E-01 Gb(Abramov) 0.4088220E+00 Vb(Abramov) -0.5968196E+00 Hb(Abramov) -0.1879976E+00 Ex_ueg -0.1086546E+00 Ec_ueg -0.1426962E-01 Delta_ex -0.1063590E+00 Delta_ec 0.1943763E-01 Delta_et -0.2685605E+00 Pxc 0.7614398E+01 Qxc -0.5471807E+01 3,-1 62 3 -1 -1.456086 2.175088 0.957542 Rho 0.3362123E+00 |GRAD(Rho)| 0.3400172E-15 GRAD(Rho)x 0.2178819E-15 GRAD(Rho)y -0.2590616E-15 GRAD(Rho)z -0.3203563E-16 Laplacian -0.1760325E+01 (-1/4)Del**2(Rho)) 0.4400813E+00 Diamond 0.6416308E+01 Metallicity -0.6363697E+01 Ellipticity 0.6174551E-02 Gb(Abramov) 0.1733698E+00 Vb(Abramov) -0.7868209E+00 Hb(Abramov) -0.6134511E+00 Ex_ueg -0.1726645E+00 Ec_ueg -0.2134461E-01 Delta_ex 0.1791063E+00 Delta_ec 0.6074562E-01 Delta_et -0.1474012E+01 Pxc 0.8089374E+01 Qxc 0.2948465E+01 3,-1 63 3 -1 -0.165530 -3.190538 2.958088 Rho 0.2366543E+00 |GRAD(Rho)| 0.6049774E-14 GRAD(Rho)x 0.5408559E-16 GRAD(Rho)y 0.5514361E-14 GRAD(Rho)z -0.2487702E-14 Laplacian 0.8886085E+00 (-1/4)Del**2(Rho)) -0.2221521E+00 Diamond 0.3064047E+01 Metallicity 0.7021447E+01 Ellipticity 0.2081994E-01 Gb(Abramov) 0.4080730E+00 Vb(Abramov) -0.5939939E+00 Hb(Abramov) -0.1859209E+00 Ex_ueg -0.1081112E+00 Ec_ueg -0.1420814E-01 Delta_ex -0.1068280E+00 Delta_ec 0.1945943E-01 Delta_et -0.2683169E+00 Pxc 0.7609106E+01 Qxc -0.5489782E+01 3,-1 64 3 -1 0.740655 -2.004097 2.924391 Rho 0.1565481E+00 |GRAD(Rho)| 0.4204702E-13 GRAD(Rho)x -0.3727503E-13 GRAD(Rho)y -0.1593592E-13 GRAD(Rho)z -0.1116110E-13 Laplacian 0.5917933E+00 (-1/4)Del**2(Rho)) -0.1479483E+00 Diamond 0.1280428E+01 Metallicity 0.5294879E+01 Ellipticity 0.6467442E-01 Gb(Abramov) 0.2291936E+00 Vb(Abramov) -0.3104390E+00 Hb(Abramov) -0.8124531E-01 Ex_ueg -0.6231349E-01 Ec_ueg -0.8863995E-02 Delta_ex -0.6439541E-01 Delta_ec 0.1515817E-01 Delta_et -0.2036981E+00 Pxc 0.7029956E+01 Qxc -0.4248233E+01 3,-1 65 3 -1 3.418331 1.543347 -0.746815 Rho 0.2426642E+00 |GRAD(Rho)| 0.2028576E-12 GRAD(Rho)x -0.1512292E-12 GRAD(Rho)y 0.1163960E-12 GRAD(Rho)z 0.6879604E-13 Laplacian 0.8645262E+00 (-1/4)Del**2(Rho)) -0.2161316E+00 Diamond 0.3122393E+01 Metallicity 0.7525080E+01 Ellipticity 0.1709278E-01 Gb(Abramov) 0.4151556E+00 Vb(Abramov) -0.6141796E+00 Hb(Abramov) -0.1990240E+00 Ex_ueg -0.1117873E+00 Ec_ueg -0.1462347E-01 Delta_ex -0.1048795E+00 Delta_ec 0.1925945E-01 Delta_et -0.2678756E+00 Pxc 0.7644376E+01 Qxc -0.5445614E+01 3,-1 66 3 -1 -0.852816 -1.863618 3.024930 Rho 0.2415819E+00 |GRAD(Rho)| 0.6878647E-15 GRAD(Rho)x -0.1920122E-15 GRAD(Rho)y 0.6040632E-15 GRAD(Rho)z 0.2672016E-15 Laplacian 0.8600987E+00 (-1/4)Del**2(Rho)) -0.2150247E+00 Diamond 0.3089868E+01 Metallicity 0.7507678E+01 Ellipticity 0.3751654E-02 Gb(Abramov) 0.4124058E+00 Vb(Abramov) -0.6097869E+00 Hb(Abramov) -0.1973811E+00 Ex_ueg -0.1111231E+00 Ec_ueg -0.1454854E-01 Delta_ex -0.1042215E+00 Delta_ec 0.1918744E-01 Delta_et -0.2668355E+00 Pxc 0.7638094E+01 Qxc -0.5431757E+01 3,-1 67 3 -1 -0.714720 0.145338 0.073593 Rho 0.1348773E+00 |GRAD(Rho)| 0.2124801E-15 GRAD(Rho)x -0.7996669E-16 GRAD(Rho)y -0.2712671E-16 GRAD(Rho)z -0.1949801E-15 Laplacian 0.6954858E+00 (-1/4)Del**2(Rho)) -0.1738714E+00 Diamond 0.1497894E+01 Metallicity 0.3514711E+01 Ellipticity 0.3680592E-01 Gb(Abramov) 0.2177656E+00 Vb(Abramov) -0.2616598E+00 Hb(Abramov) -0.4389418E-01 Ex_ueg -0.5108619E-01 Ec_ueg -0.7482589E-02 Delta_ex -0.7573065E-01 Delta_ec 0.2338571E-01 Delta_et -0.3168476E+00 Pxc 0.6827342E+01 Qxc -0.3238330E+01 3,-1 68 3 -1 -2.153941 1.185142 -1.783693 Rho 0.1438677E+00 |GRAD(Rho)| 0.1198067E-12 GRAD(Rho)x -0.4855392E-13 GRAD(Rho)y -0.2366377E-13 GRAD(Rho)z -0.1069401E-12 Laplacian 0.5807769E+00 (-1/4)Del**2(Rho)) -0.1451942E+00 Diamond 0.1124098E+01 Metallicity 0.4686795E+01 Ellipticity 0.7539271E-02 Gb(Abramov) 0.2102121E+00 Vb(Abramov) -0.2752299E+00 Hb(Abramov) -0.6501785E-01 Ex_ueg -0.5567618E-01 Ec_ueg -0.8052121E-02 Delta_ex -0.6178461E-01 Delta_ec 0.1497682E-01 Delta_et -0.1983793E+00 Pxc 0.6914474E+01 Qxc -0.4125350E+01 3,-1 69 3 -1 2.310570 0.422815 3.399553 Rho 0.2406335E+00 |GRAD(Rho)| 0.1071182E-14 GRAD(Rho)x 0.1588610E-15 GRAD(Rho)y -0.6080206E-15 GRAD(Rho)z -0.8674702E-15 Laplacian 0.8606256E+00 (-1/4)Del**2(Rho)) -0.2151564E+00 Diamond 0.3068353E+01 Metallicity 0.7454053E+01 Ellipticity 0.2383225E-01 Gb(Abramov) 0.4107354E+00 Vb(Abramov) -0.6063145E+00 Hb(Abramov) -0.1955790E+00 Ex_ueg -0.1105418E+00 Ec_ueg -0.1448292E-01 Delta_ex -0.1041317E+00 Delta_ec 0.1913812E-01 Delta_et -0.2657448E+00 Pxc 0.7632565E+01 Qxc -0.5441061E+01 3,-1 70 3 -1 -3.109452 0.559354 -2.750643 Rho 0.2372312E+00 |GRAD(Rho)| 0.1085347E-15 GRAD(Rho)x -0.8922984E-16 GRAD(Rho)y -0.3900417E-16 GRAD(Rho)z -0.4792174E-16 Laplacian 0.8898293E+00 (-1/4)Del**2(Rho)) -0.2224573E+00 Diamond 0.3084883E+01 Metallicity 0.7040327E+01 Ellipticity 0.2631653E-01 Gb(Abramov) 0.4093336E+00 Vb(Abramov) -0.5962099E+00 Hb(Abramov) -0.1868763E+00 Ex_ueg -0.1084628E+00 Ec_ueg -0.1424792E-01 Delta_ex -0.1070841E+00 Delta_ec 0.1954566E-01 Delta_et -0.2698509E+00 Pxc 0.7612533E+01 Qxc -0.5478664E+01 3,-1 71 3 -1 -0.455996 -2.534641 1.632343 Rho 0.1516199E+00 |GRAD(Rho)| 0.4929293E-15 GRAD(Rho)x -0.1361148E-15 GRAD(Rho)y -0.1584697E-15 GRAD(Rho)z -0.4464745E-15 Laplacian 0.6434819E+00 (-1/4)Del**2(Rho)) -0.1608705E+00 Diamond 0.1330540E+01 Metallicity 0.4616758E+01 Ellipticity 0.8982360E-02 Gb(Abramov) 0.2310303E+00 Vb(Abramov) -0.3011901E+00 Hb(Abramov) -0.7015984E-01 Ex_ueg -0.5971177E-01 Ec_ueg -0.8547290E-02 Delta_ex -0.6938091E-01 Delta_ec 0.1645121E-01 Delta_et -0.2197174E+00 Pxc 0.6986046E+01 Qxc -0.4217373E+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 64 35 66 71 63 49 59 60 55 61 34 70 65 39 40 38 41 50 57 44 43 46 32 31 56 68 42 48 69 58 36 67 47 53 62 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 1.908726 2.325235 1.741752 1.902154 1.748288 1.978936 1.739201 2.198990 1.928531 1.747559 1.949842 1.747771 1.739843 2.165678 1.923827 1.960687 1.747385 1.948779 1.738280 2.191400 1.747900 1.925608 1.932438 2.226353 1.740147 1.931521 2.121715 1.928501 1.743383 1.744983 1.644856 1.662646 1.667127 1.653088 0.976880 1.909160 2.325781 1.741812 1.902366 1.748298 1.979847 1.739263 2.199710 1.929097 1.747572 1.950182 1.747788 1.739883 2.166322 1.924206 1.961390 1.747395 1.949568 1.738352 2.192184 1.747915 1.925981 1.933099 2.226983 1.740238 1.932026 2.122316 1.928971 1.743406 1.744991 1.644956 1.662664 1.667173 1.654087 0.977100 23 27 21 23 21 23 21 25 23 24 23 21 21 25 23 23 21 23 21 25 20 23 23 25 23 23 25 23 21 20 21 20 21 20 17 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 W W O W O O O O O Si O O O O O O O O O O O O H 2.4157 -1.0003 2.4101 -0.7864 -0.7929 2.4044 -0.7904 2.4139 2.3550 -0.9970 2.3876 -0.7845 -1.1383 -1.1403 -1.1393 -0.7868 2.1282 -0.7941 -0.7892 -1.0147 -0.9989 -0.7999 -1.0428 -0.7994 -0.7962 -1.0142 -0.8012 -0.8035 -0.7962 0.2918 2.0992 1.9393 2.1113 1.9676 1.9632 2.1093 1.9653 2.1086 2.1183 1.9401 2.1156 1.9664 1.8913 1.8892 1.8903 1.8568 2.3471 1.9633 1.9662 1.9251 1.9396 1.9642 1.9326 1.9674 1.9650 1.9247 1.9640 1.9623 1.9641 0.6041 6.1051 5.0263 6.1093 4.7820 4.7951 6.1068 4.7889 6.1010 6.1266 5.0216 6.1146 4.7818 5.2185 5.2233 5.2193 4.8978 6.9397 4.7963 4.7870 5.0587 5.0246 4.8011 5.0765 4.7963 4.7957 5.0598 4.8026 4.8067 4.7971 0.1041 3.3526 0.0347 3.3424 0.0368 0.0346 3.3525 0.0361 3.3493 3.3732 0.0354 3.3553 0.0364 0.0285 0.0278 0.0297 0.0321 0.5850 0.0345 0.0360 0.0310 0.0347 0.0346 0.0336 0.0357 0.0355 0.0296 0.0347 0.0344 0.0351 0.0000 14.0273 0.0000 14.0269 0.0000 0.0000 14.0269 0.0000 14.0271 14.0269 0.0000 14.0269 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 W W O W O O O O O Si O O O O O O O O O O O O H 2.442116 -0.960356 2.433261 -0.829752 -0.845251 2.442530 -0.830876 2.452900 2.421391 -0.959314 2.445404 -0.824350 -1.026354 -1.040965 -1.029480 -0.581470 1.818067 -0.839584 -0.827331 -0.989185 -0.958712 -0.843122 -0.979839 -0.839305 -0.836548 -0.981494 -0.844847 -0.847767 -0.839504 0.099736 1.932090 -0.779638 1.921490 -0.717260 -0.740186 1.930738 -0.715092 1.935685 1.907926 -0.775085 1.929203 -0.716172 -0.767097 -0.775422 -0.772361 -0.762393 1.399267 -0.733558 -0.706417 -0.741766 -0.776452 -0.733833 -0.733592 -0.725924 -0.729893 -0.727386 -0.738270 -0.742616 -0.722679 0.376692 2.073817 -0.844168 2.053318 -0.722449 -0.741490 2.109539 -0.742864 2.103745 1.993164 -0.846973 2.068354 -0.720318 -0.870736 -0.870296 -0.908048 -0.754949 1.499438 -0.741428 -0.705169 -0.834691 -0.830752 -0.748014 -0.830140 -0.748104 -0.736136 -0.857409 -0.761481 -0.744466 -0.739901 0.398607 -3.17700883 2.32670766 1.70178828 4.28987611 -3.95233020 -41.00590581 -44.63941791 18.98215598 42.69436028 -15.02982578 -213.6962 231.5517 -40.8557 -225.0502 -12.2801 -260.3304 Mar14-2024 14:59:06 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 0 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Mar14-2024 14:59:07 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Mar14-2024 14:59:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar14-2024 14:59:09 Nodes: 1 Procs: 1 Mar14-2024 14:59:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar14-2024 14:59:11 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -9.56597854 -9.56598165 -9.56599636 -9.56600241 -9.56602644 -9.56603859 -9.56607575 -9.56611985 -9.56618036 -9.56623918 -9.56634314 -9.56649621 -9.56652035 -9.56658812 -9.56666194 -9.56667663 -9.56673454 -9.56682680 -9.56685689 -9.53549461 -9.55650726 -9.56558322 -9.56636858 -9.56687968 -9.56689443 -9.56696650 -9.56702707 -9.56703355 -9.56704290 -9.56699680 -9.56698947 -9.56700199 -9.56700614 -9.56691579 -9.56675318 -9.56675098 -9.56696750 GEOMETRY CONVERGED