ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:06 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 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 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 1.42 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:07 Nodes: 1 Procs: 1 Apr15-2024 19:00:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 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 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:07 Nodes: 1 Procs: 1 Apr15-2024 19:00:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 19:00:10 Nodes: 1 Procs: 1 Apr15-2024 19:00:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:12 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:07 Nodes: 1 Procs: 1 Apr15-2024 19:00:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 19:00:10 Nodes: 1 Procs: 1 Apr15-2024 19:00:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 19:00:12 Nodes: 1 Procs: 1 Apr15-2024 19:00:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 19:00:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1248.381999999999 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== 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 Apr15-2024 19:00:12 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr15-2024 19:00:11 1 1 Tungsten TZP 4d t21.Ta ADF 2019 Apr15-2024 19:00:08 1 1 Tantalum TZP 4d t21.Si ADF 2019 Apr15-2024 19:00:06 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 19:00:06 1 1 Hydrogen TZP 1 1 -7.48120235 0.40607110 0.00100000 F 0.14947573 0.00066667 F 0.40607110 0.14947573 0.12633229 0.01000000 F 0.05714360 0.00666667 F Cartesian 1248.381999999999 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410.183363 91.045788 208.771589 29.697763 103.374173 331.254038 493.063888 1.000000 298.150000 18725.9365 27741.4814 41083.7571 1 NOSYM 298.15 47.246 38.298 111.925 197.469 0.889 0.889 64.003 65.781 2.981 2.981 97.816 103.778 1248.381999999999 AuxInfo=1/0/N:23,6,18,25,15;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;12;2;10;4;8/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:2-1,3-1,4-1;;;;;;;;;;;;;;;;;;;;/rA:26nO1WOWO1OO1WO1WO1TaOO1SiOOOO1O1OO1OO1OH/rB:;;s3;s2;;s4;s6;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;s23;/rC:-2.923,2.5496,1.5902;.864,-3.1884,.2673;2.1027,1.3943,-.2794;.962,2.8757,-.2481;1.2643,-2.8613,1.9606;-1.5442,-.7922,1.379;1.5785,3.9287,1.0074;-2.1272,-1.431,-.4571;-3.6334,3.0564,-1.0279;-2.3778,2.3021,-.0568;4.1992,-.5733,-.2213;2.5365,-.4974,-.9116;-1.0081,-3.0154,-.0418;1.0274,-4.9274,.0858;-.0934,-.0217,1.2653;-.9339,3.4398,-.5716;-2.5507,.5223,-.6376;.6299,-.8505,.0234;-3.7234,-2.112,-.2766;-1.7266,-1.4867,-2.1703;2.1994,-2.5684,-.8757;1.4503,3.6169,-1.7699;.7934,-.119,2.6647;2.657,-.2691,-2.6901;-.3391,1.5468,.8396;1.1003,-1.0594,2.7262;/R:/0/N:23,11,24,5,14,1,9,7,22,19,20,18,25,6,21,3,13,16,17,15,12,2,10,4,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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 -6.535 -6.504 -6.435 -6.404 -6.357 -6.245 -6.202 -6.094 -6.024 -5.484 -2.428 -2.153 -1.838 -1.711 -1.588 -1.437 -1.300 -1.090 -0.984 -0.890 A A A A A A A A A A A A A A A A A A A A 0.00000000037756 0.00027723395693 0.00021185844846 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 73 14 1 -2.922964 2.549612 1.590177 2.102651 1.394328 -0.279380 1.264268 -2.861349 1.960567 -1.544238 -0.792196 1.378977 1.578545 3.928695 1.007367 -3.633417 3.056354 -1.027928 4.199154 -0.573285 -0.221253 -1.008088 -3.015424 -0.041787 1.027412 -4.927404 0.085845 -0.933950 3.439835 -0.571613 -2.550677 0.522340 -0.637609 0.629866 -0.850532 0.023359 -3.723423 -2.111996 -0.276614 -1.726551 -1.486693 -2.170348 2.199374 -2.568414 -0.875702 1.450328 3.616912 -1.769897 0.793406 -0.118990 2.664701 2.657042 -0.269073 -2.690132 -0.339110 1.546803 0.839563 0.863986 -3.188391 0.267254 0.962046 2.875714 -0.248119 -2.127167 -1.431043 -0.457074 -2.377770 2.302138 -0.056776 2.536457 -0.497384 -0.911567 -0.093415 -0.021738 1.265314 1.100337 -1.059418 2.726175 1 3 -3 -2.922964 2.549612 1.590177 Rho 0.3192656E+03 3,-3 2 3 -3 2.102651 1.394328 -0.279380 Rho 0.3188094E+03 3,-3 3 3 -3 1.264268 -2.861349 1.960567 Rho 0.3192141E+03 3,-3 4 3 -3 -1.544238 -0.792196 1.378977 Rho 0.3187865E+03 3,-3 5 3 -3 1.578545 3.928695 1.007367 Rho 0.3192656E+03 3,-3 6 3 -3 -3.633417 3.056354 -1.027928 Rho 0.3192466E+03 3,-3 7 3 -3 4.199154 -0.573285 -0.221253 Rho 0.3191046E+03 3,-3 8 3 -3 -1.008088 -3.015424 -0.041787 Rho 0.3188633E+03 3,-3 9 3 -3 1.027412 -4.927404 0.085845 Rho 0.3192477E+03 3,-3 10 3 -3 -0.933950 3.439835 -0.571613 Rho 0.3189299E+03 3,-3 11 3 -3 -2.550677 0.522340 -0.637609 Rho 0.3188159E+03 3,-3 12 3 -3 0.629866 -0.850532 0.023359 Rho 0.3186876E+03 3,-3 13 3 -3 -3.723423 -2.111996 -0.276614 Rho 0.3192956E+03 3,-3 14 3 -3 -1.726551 -1.486693 -2.170348 Rho 0.3192631E+03 3,-3 15 3 -3 2.199374 -2.568414 -0.875702 Rho 0.3189386E+03 3,-3 16 3 -3 1.450328 3.616912 -1.769897 Rho 0.3192379E+03 3,-3 17 3 -3 0.793406 -0.118990 2.664701 Rho 0.3185893E+03 3,-3 18 3 -3 2.657042 -0.269073 -2.690132 Rho 0.3191176E+03 3,-3 19 3 -3 -0.339110 1.546803 0.839563 Rho 0.3186634E+03 3,-3 20 3 -3 0.863986 -3.188391 0.267254 Rho 0.4361416E+07 3,-3 21 3 -3 0.962046 2.875714 -0.248119 Rho 0.4361416E+07 3,-3 22 3 -3 -2.127167 -1.431043 -0.457074 Rho 0.4361415E+07 3,-3 23 3 -3 -2.377770 2.302138 -0.056776 Rho 0.4361416E+07 3,-3 24 3 -3 2.536457 -0.497384 -0.911567 Rho 0.3882647E+07 3,-3 25 3 -3 -0.093415 -0.021738 1.265314 Rho 0.1943402E+04 3,-3 26 3 -3 1.100337 -1.059418 2.726175 Rho 0.4478467E+00 3,-3 27 3 -1 -1.326604 1.888895 0.401967 Rho 0.5307612E-01 |GRAD(Rho)| 0.6080580E-16 GRAD(Rho)x -0.5233054E-16 GRAD(Rho)y 0.2685941E-16 GRAD(Rho)z -0.1540880E-16 Laplacian 0.2077517E+00 (-1/4)Del**2(Rho)) -0.5193793E-01 Diamond 0.1116965E+00 Metallicity 0.2486378E+01 Ellipticity 0.1514500E-01 Gb(Abramov) 0.5614818E-01 Vb(Abramov) -0.6035842E-01 Hb(Abramov) -0.4210247E-02 Ex_ueg -0.1473163E-01 Ec_ueg -0.2585603E-02 Delta_ex -0.1725972E-01 Delta_ec 0.6008102E-02 Delta_et -0.6428431E-01 Pxc 0.5697559E+01 Qxc -0.2872741E+01 3,-1 28 3 -1 -2.461013 1.345929 -0.352403 Rho 0.1623396E+00 |GRAD(Rho)| 0.1240595E-14 GRAD(Rho)x -0.2321785E-15 GRAD(Rho)y 0.1005760E-14 GRAD(Rho)z 0.6881973E-15 Laplacian 0.6670519E+00 (-1/4)Del**2(Rho)) -0.1667630E+00 Diamond 0.1477243E+01 Metallicity 0.4990696E+01 Ellipticity 0.3593526E-01 Gb(Abramov) 0.2498859E+00 Vb(Abramov) -0.3330087E+00 Hb(Abramov) -0.8312289E-01 Ex_ueg -0.6540603E-01 Ec_ueg -0.9238051E-02 Delta_ex -0.7296596E-01 Delta_ec 0.1644479E-01 Delta_et -0.2208323E+00 Pxc 0.7080068E+01 Qxc -0.4437026E+01 3,-1 29 3 +1 -1.425734 0.501526 0.364936 Rho 0.1328460E-01 |GRAD(Rho)| 0.2797964E-15 GRAD(Rho)x -0.1980197E-15 GRAD(Rho)y -0.1945685E-15 GRAD(Rho)z 0.3489082E-16 Laplacian 0.5479960E-01 (-1/4)Del**2(Rho)) -0.1369990E-01 Diamond 0.2208413E-02 Metallicity 0.9370217E+00 Ellipticity -0.1355222E+01 Gb(Abramov) 0.1127278E-01 Vb(Abramov) -0.8845668E-02 Hb(Abramov) 0.2427116E-02 Ex_ueg -0.2323715E-02 Ec_ueg -0.5191905E-03 Delta_ex -0.2687352E-02 Delta_ec 0.5687878E-03 Delta_et -0.4475050E-02 Pxc 0.4475650E+01 Qxc -0.4724700E+01 3,+1 30 3 +1 -0.596617 -1.535465 -0.063128 Rho 0.1858824E-01 |GRAD(Rho)| 0.3423137E-16 GRAD(Rho)x 0.1874106E-16 GRAD(Rho)y 0.2864511E-16 GRAD(Rho)z -0.1292155E-18 Laplacian 0.6635599E-01 (-1/4)Del**2(Rho)) -0.1658900E-01 Diamond 0.4284556E-02 Metallicity 0.1354556E+01 Ellipticity -0.1779854E+01 Gb(Abramov) 0.1480445E-01 Vb(Abramov) -0.1301991E-01 Hb(Abramov) 0.1784545E-02 Ex_ueg -0.3636661E-02 Ec_ueg -0.7716536E-03 Delta_ex -0.3575720E-02 Delta_ec 0.6970787E-03 Delta_et -0.5890405E-02 Pxc 0.4712816E+01 Qxc -0.5129579E+01 3,+1 31 3 -1 1.127225 -1.681530 2.393051 Rho 0.2438111E-01 |GRAD(Rho)| 0.9457173E-16 GRAD(Rho)x -0.7918388E-17 GRAD(Rho)y 0.9239226E-16 GRAD(Rho)z 0.1856831E-16 Laplacian 0.8188029E-01 (-1/4)Del**2(Rho)) -0.2047007E-01 Diamond 0.2240291E-01 Metallicity 0.1725266E+01 Ellipticity 0.6522323E-01 Gb(Abramov) 0.1953277E-01 Vb(Abramov) -0.1859547E-01 Hb(Abramov) 0.9373034E-03 Ex_ueg -0.5221432E-02 Ec_ueg -0.1057604E-02 Delta_ex -0.6412527E-02 Delta_ec 0.3806841E-02 Delta_et -0.3279503E-01 Pxc 0.4937036E+01 Qxc -0.1684474E+01 3,-1 32 3 +1 0.923674 0.700284 0.264647 Rho 0.1382659E-01 |GRAD(Rho)| 0.1854566E-16 GRAD(Rho)x -0.9150643E-17 GRAD(Rho)y -0.1601041E-16 GRAD(Rho)z 0.1968293E-17 Laplacian 0.5673754E-01 (-1/4)Del**2(Rho)) -0.1418439E-01 Diamond 0.2592323E-02 Metallicity 0.9673892E+00 Ellipticity -0.1455888E+01 Gb(Abramov) 0.1174323E-01 Vb(Abramov) -0.9302069E-02 Hb(Abramov) 0.2441158E-02 Ex_ueg -0.2450973E-02 Ec_ueg -0.5445341E-03 Delta_ex -0.2855185E-02 Delta_ec 0.6641237E-03 Delta_et -0.5205175E-02 Pxc 0.4501047E+01 Qxc -0.4299177E+01 3,+1 33 3 -1 0.293781 2.163618 0.316386 Rho 0.8444637E-01 |GRAD(Rho)| 0.1065392E-15 GRAD(Rho)x 0.8718002E-16 GRAD(Rho)y 0.5699515E-16 GRAD(Rho)z -0.2240063E-16 Laplacian 0.3377528E+00 (-1/4)Del**2(Rho)) -0.8443821E-01 Diamond 0.3364857E+00 Metallicity 0.3316265E+01 Ellipticity 0.6575940E-01 Gb(Abramov) 0.1029620E+00 Vb(Abramov) -0.1214859E+00 Hb(Abramov) -0.1852384E-01 Ex_ueg -0.2736275E-01 Ec_ueg -0.4392936E-02 Delta_ex -0.3153056E-01 Delta_ec 0.9538308E-02 Delta_et -0.1141749E+00 Pxc 0.6228807E+01 Qxc -0.3305676E+01 3,-1 34 3 -1 -0.046889 3.154086 -0.407638 Rho 0.1230107E+00 |GRAD(Rho)| 0.6356047E-14 GRAD(Rho)x 0.6217019E-14 GRAD(Rho)y -0.1121692E-14 GRAD(Rho)z 0.6998745E-15 Laplacian 0.4695637E+00 (-1/4)Del**2(Rho)) -0.1173909E+00 Diamond 0.7588466E+00 Metallicity 0.4465018E+01 Ellipticity 0.5893576E-01 Gb(Abramov) 0.1656194E+00 Vb(Abramov) -0.2138479E+00 Hb(Abramov) -0.4822846E-01 Ex_ueg -0.4518304E-01 Ec_ueg -0.6738921E-02 Delta_ex -0.4817558E-01 Delta_ec 0.1270895E-01 Delta_et -0.1644087E+00 Pxc 0.6704788E+01 Qxc -0.3790683E+01 3,-1 35 3 -1 -3.054973 2.710241 -0.580988 Rho 0.2308972E+00 |GRAD(Rho)| 0.1304064E-13 GRAD(Rho)x -0.3629313E-14 GRAD(Rho)y 0.1251256E-13 GRAD(Rho)z -0.5676883E-15 Laplacian 0.8706476E+00 (-1/4)Del**2(Rho)) -0.2176619E+00 Diamond 0.2913768E+01 Metallicity 0.6878101E+01 Ellipticity 0.1921337E-01 Gb(Abramov) 0.3946247E+00 Vb(Abramov) -0.5715875E+00 Hb(Abramov) -0.1769628E+00 Ex_ueg -0.1046189E+00 Ec_ueg -0.1381213E-01 Delta_ex -0.1039946E+00 Delta_ec 0.1919829E-01 Delta_et -0.2644563E+00 Pxc 0.7574417E+01 Qxc -0.5416866E+01 3,-1 36 3 -1 -0.694178 -0.339305 1.308470 Rho 0.1418557E+00 |GRAD(Rho)| 0.5238693E-15 GRAD(Rho)x 0.3698772E-15 GRAD(Rho)y 0.3215722E-15 GRAD(Rho)z -0.1849897E-15 Laplacian 0.7556068E+00 (-1/4)Del**2(Rho)) -0.1889017E+00 Diamond 0.1706354E+01 Metallicity 0.3518805E+01 Ellipticity 0.2556275E-01 Gb(Abramov) 0.2367192E+00 Vb(Abramov) -0.2845366E+00 Hb(Abramov) -0.4781746E-01 Ex_ueg -0.5464042E-01 Ec_ueg -0.7924216E-02 Delta_ex -0.8298810E-01 Delta_ec 0.2469488E-01 Delta_et -0.3372821E+00 Pxc 0.6895372E+01 Qxc -0.3360539E+01 3,-1 37 3 +1 0.815365 -1.426435 1.584543 Rho 0.1124985E-01 |GRAD(Rho)| 0.9353602E-16 GRAD(Rho)x -0.1835012E-16 GRAD(Rho)y -0.8782038E-16 GRAD(Rho)z 0.2645453E-16 Laplacian 0.4398912E-01 (-1/4)Del**2(Rho)) -0.1099728E-01 Diamond 0.1466942E-02 Metallicity 0.8848018E+00 Ellipticity -0.1392990E+01 Gb(Abramov) 0.8953255E-02 Vb(Abramov) -0.6909230E-02 Hb(Abramov) 0.2044024E-02 Ex_ueg -0.1861719E-02 Ec_ueg -0.4250513E-03 Delta_ex -0.2079722E-02 Delta_ec 0.4886294E-03 Delta_et -0.3671718E-02 Pxc 0.4379987E+01 Qxc -0.4256236E+01 3,+1 38 3 -1 0.274773 -0.074389 1.839556 Rho 0.1390545E+00 |GRAD(Rho)| 0.1228755E-13 GRAD(Rho)x -0.6906524E-14 GRAD(Rho)y 0.8733956E-15 GRAD(Rho)z -0.1012527E-13 Laplacian 0.7043349E+00 (-1/4)Del**2(Rho)) -0.1760837E+00 Diamond 0.1585153E+01 Metallicity 0.3651536E+01 Ellipticity 0.8987654E-01 Gb(Abramov) 0.2245518E+00 Vb(Abramov) -0.2730200E+00 Hb(Abramov) -0.4846811E-01 Ex_ueg -0.5320655E-01 Ec_ueg -0.7746568E-02 Delta_ex -0.7735774E-01 Delta_ec 0.2375478E-01 Delta_et -0.3242026E+00 Pxc 0.6868402E+01 Qxc -0.3256513E+01 3,-1 39 3 -1 1.296868 3.446969 0.430606 Rho 0.2359152E+00 |GRAD(Rho)| 0.3653842E-14 GRAD(Rho)x -0.1680920E-14 GRAD(Rho)y -0.1914213E-14 GRAD(Rho)z -0.2619324E-14 Laplacian 0.8341724E+00 (-1/4)Del**2(Rho)) -0.2085431E+00 Diamond 0.2909371E+01 Metallicity 0.7440759E+01 Ellipticity 0.8327475E-02 Gb(Abramov) 0.3976486E+00 Vb(Abramov) -0.5867540E+00 Hb(Abramov) -0.1891055E+00 Ex_ueg -0.1076613E+00 Ec_ueg -0.1415720E-01 Delta_ex -0.1004406E+00 Delta_ec 0.1871054E-01 Delta_et -0.2598299E+00 Pxc 0.7604703E+01 Qxc -0.5368130E+01 3,-1 40 3 -1 1.221750 3.274893 -1.071992 Rho 0.2288586E+00 |GRAD(Rho)| 0.3148047E-12 GRAD(Rho)x -0.7906737E-13 GRAD(Rho)y -0.1290661E-12 GRAD(Rho)z 0.2760295E-12 Laplacian 0.8621596E+00 (-1/4)Del**2(Rho)) -0.2155399E+00 Diamond 0.2868188E+01 Metallicity 0.6843912E+01 Ellipticity 0.2191070E-01 Gb(Abramov) 0.3895493E+00 Vb(Abramov) -0.5635586E+00 Hb(Abramov) -0.1740094E+00 Ex_ueg -0.1033891E+00 Ec_ueg -0.1367234E-01 Delta_ex -0.1028194E+00 Delta_ec 0.1919673E-01 Delta_et -0.2649150E+00 Pxc 0.7561916E+01 Qxc -0.5356091E+01 3,-1 41 3 -1 2.346143 -1.581234 -0.879616 Rho 0.9447345E-01 |GRAD(Rho)| 0.1999198E-15 GRAD(Rho)x 0.3181625E-16 GRAD(Rho)y 0.1951428E-15 GRAD(Rho)z -0.2957881E-16 Laplacian 0.3906847E+00 (-1/4)Del**2(Rho)) -0.9767117E-01 Diamond 0.4727991E+00 Metallicity 0.3456499E+01 Ellipticity 0.3839399E-01 Gb(Abramov) 0.1213808E+00 Vb(Abramov) -0.1450905E+00 Hb(Abramov) -0.2370966E-01 Ex_ueg -0.3177836E-01 Ec_ueg -0.4991507E-02 Delta_ex -0.3792726E-01 Delta_ec 0.1166035E-01 Delta_et -0.1438891E+00 Pxc 0.6366485E+01 Qxc -0.3252669E+01 3,-1 42 3 -1 3.430859 -0.538666 -0.540058 Rho 0.2067866E+00 |GRAD(Rho)| 0.8710998E-14 GRAD(Rho)x -0.1526340E-14 GRAD(Rho)y -0.1139059E-14 GRAD(Rho)z 0.8500253E-14 Laplacian 0.7674604E+00 (-1/4)Del**2(Rho)) -0.1918651E+00 Diamond 0.2276786E+01 Metallicity 0.6492738E+01 Ellipticity 0.2418492E-01 Gb(Abramov) 0.3355317E+00 Vb(Abramov) -0.4791983E+00 Hb(Abramov) -0.1436666E+00 Ex_ueg -0.9031259E-01 Ec_ueg -0.1217346E-01 Delta_ex -0.8926699E-01 Delta_ec 0.1778364E-01 Delta_et -0.2447189E+00 Pxc 0.7418809E+01 Qxc -0.5019615E+01 3,-1 43 3 -1 -1.597745 2.898136 -0.320550 Rho 0.1570941E+00 |GRAD(Rho)| 0.5988485E-09 GRAD(Rho)x 0.4595422E-09 GRAD(Rho)y 0.3512246E-09 GRAD(Rho)z -0.1551831E-09 Laplacian 0.5865049E+00 (-1/4)Del**2(Rho)) -0.1466262E+00 Diamond 0.1272513E+01 Metallicity 0.5373712E+01 Ellipticity 0.6253238E-01 Gb(Abramov) 0.2290720E+00 Vb(Abramov) -0.3115178E+00 Hb(Abramov) -0.8244578E-01 Ex_ueg -0.6260342E-01 Ec_ueg -0.8899171E-02 Delta_ex -0.6385794E-01 Delta_ec 0.1497975E-01 Delta_et -0.2013239E+00 Pxc 0.7034747E+01 Qxc -0.4262950E+01 3,-1 44 3 +1 -0.851212 2.385996 0.130698 Rho 0.3593796E-01 |GRAD(Rho)| 0.2797201E-13 GRAD(Rho)x 0.2785818E-13 GRAD(Rho)y 0.1339925E-14 GRAD(Rho)z -0.2135457E-14 Laplacian 0.1496231E+00 (-1/4)Del**2(Rho)) -0.3740578E-01 Diamond 0.2976903E-01 Metallicity 0.1802479E+01 Ellipticity -0.3679605E+01 Gb(Abramov) 0.3617437E-01 Vb(Abramov) -0.3494297E-01 Hb(Abramov) 0.1231404E-02 Ex_ueg -0.8759036E-02 Ec_ueg -0.1653769E-02 Delta_ex -0.1009661E-01 Delta_ec 0.2239913E-02 Delta_et -0.2151865E-01 Pxc 0.5296409E+01 Qxc -0.4507590E+01 3,+1 45 3 -1 -0.131192 -3.078754 0.099541 Rho 0.1547659E+00 |GRAD(Rho)| 0.6426341E-13 GRAD(Rho)x 0.6204485E-13 GRAD(Rho)y -0.1173253E-13 GRAD(Rho)z 0.1194028E-13 Laplacian 0.6139353E+00 (-1/4)Del**2(Rho)) -0.1534838E+00 Diamond 0.1290024E+01 Metallicity 0.5007442E+01 Ellipticity 0.5630604E-01 Gb(Abramov) 0.2304161E+00 Vb(Abramov) -0.3073484E+00 Hb(Abramov) -0.7693227E-01 Ex_ueg -0.6136941E-01 Ec_ueg -0.8749293E-02 Delta_ex -0.6642414E-01 Delta_ec 0.1542610E-01 Delta_et -0.2061580E+00 Pxc 0.7014214E+01 Qxc -0.4305958E+01 3,-1 46 3 -1 -2.673052 2.436647 0.834915 Rho 0.2350898E+00 |GRAD(Rho)| 0.3267386E-15 GRAD(Rho)x -0.9630426E-16 GRAD(Rho)y -0.5778798E-16 GRAD(Rho)z 0.3068292E-15 Laplacian 0.8432376E+00 (-1/4)Del**2(Rho)) -0.2108094E+00 Diamond 0.2932634E+01 Metallicity 0.7317896E+01 Ellipticity 0.1357090E-02 Gb(Abramov) 0.3976531E+00 Vb(Abramov) -0.5844969E+00 Hb(Abramov) -0.1868437E+00 Ex_ueg -0.1071594E+00 Ec_ueg -0.1410035E-01 Delta_ex -0.1014616E+00 Delta_ec 0.1897257E-01 Delta_et -0.2635959E+00 Pxc 0.7599768E+01 Qxc -0.5347804E+01 3,-1 47 3 -1 0.213434 -0.360519 0.755096 Rho 0.1364268E+00 |GRAD(Rho)| 0.2917696E-15 GRAD(Rho)x 0.1601905E-15 GRAD(Rho)y -0.7066220E-16 GRAD(Rho)z -0.2333996E-15 Laplacian 0.7218093E+00 (-1/4)Del**2(Rho)) -0.1804523E+00 Diamond 0.1565705E+01 Metallicity 0.3451623E+01 Ellipticity 0.2616372E-01 Gb(Abramov) 0.2241104E+00 Vb(Abramov) -0.2677685E+00 Hb(Abramov) -0.4365811E-01 Ex_ueg -0.5187019E-01 Ec_ueg -0.7580377E-02 Delta_ex -0.7868472E-01 Delta_ec 0.2400164E-01 Delta_et -0.3256235E+00 Pxc 0.6842692E+01 Qxc -0.3278306E+01 3,-1 48 3 -1 0.952296 -4.126958 0.169033 Rho 0.2315917E+00 |GRAD(Rho)| 0.1566498E-14 GRAD(Rho)x -0.1537263E-15 GRAD(Rho)y 0.1554963E-14 GRAD(Rho)z 0.1112391E-15 Laplacian 0.8749001E+00 (-1/4)Del**2(Rho)) -0.2187250E+00 Diamond 0.2936123E+01 Metallicity 0.6879019E+01 Ellipticity 0.1378147E-01 Gb(Abramov) 0.3965856E+00 Vb(Abramov) -0.5744462E+00 Hb(Abramov) -0.1778606E+00 Ex_ueg -0.1050387E+00 Ec_ueg -0.1385981E-01 Delta_ex -0.1045705E+00 Delta_ec 0.1925037E-01 Delta_et -0.2650985E+00 Pxc 0.7578650E+01 Qxc -0.5432130E+01 3,-1 49 3 -1 -1.517418 -2.254693 -0.230689 Rho 0.1273377E+00 |GRAD(Rho)| 0.2366494E-15 GRAD(Rho)x -0.6278886E-16 GRAD(Rho)y 0.2119751E-15 GRAD(Rho)z -0.8442208E-16 Laplacian 0.5016725E+00 (-1/4)Del**2(Rho)) -0.1254181E+00 Diamond 0.8474110E+00 Metallicity 0.4427121E+01 Ellipticity 0.1101897E-01 Gb(Abramov) 0.1761523E+00 Vb(Abramov) -0.2268864E+00 Hb(Abramov) -0.5073415E-01 Ex_ueg -0.4731453E-01 Ec_ueg -0.7009003E-02 Delta_ex -0.5192496E-01 Delta_ec 0.1351866E-01 Delta_et -0.1760122E+00 Pxc 0.6750536E+01 Qxc -0.3840983E+01 3,-1 50 3 +1 1.536472 -1.568429 -0.426083 Rho 0.3358491E-01 |GRAD(Rho)| 0.6632608E-14 GRAD(Rho)x 0.4931665E-14 GRAD(Rho)y 0.3999022E-14 GRAD(Rho)z -0.1917808E-14 Laplacian 0.1349983E+00 (-1/4)Del**2(Rho)) -0.3374958E-01 Diamond 0.2489517E-01 Metallicity 0.1784535E+01 Ellipticity -0.4097000E+01 Gb(Abramov) 0.3253761E-01 Vb(Abramov) -0.3132563E-01 Hb(Abramov) 0.1211975E-02 Ex_ueg -0.8002837E-02 Ec_ueg -0.1529961E-02 Delta_ex -0.8972525E-02 Delta_ec 0.2078249E-02 Delta_et -0.1967797E-01 Pxc 0.5230748E+01 Qxc -0.4317349E+01 3,+1 51 3 -1 1.541456 -0.666444 -0.411599 Rho 0.8244501E-01 |GRAD(Rho)| 0.7870293E-16 GRAD(Rho)x -0.2494343E-16 GRAD(Rho)y 0.5703242E-16 GRAD(Rho)z -0.4815891E-16 Laplacian 0.3531151E+00 (-1/4)Del**2(Rho)) -0.8827877E-01 Diamond 0.3524246E+00 Metallicity 0.3047691E+01 Ellipticity 0.1120473E+00 Gb(Abramov) 0.1036936E+00 Vb(Abramov) -0.1191084E+00 Hb(Abramov) -0.1541481E-01 Ex_ueg -0.2650153E-01 Ec_ueg -0.4274539E-02 Delta_ex -0.3302122E-01 Delta_ec 0.1044550E-01 Delta_et -0.1247620E+00 Pxc 0.6199856E+01 Qxc -0.3161287E+01 3,-1 52 3 -1 -2.991494 -1.800161 -0.360934 Rho 0.2393853E+00 |GRAD(Rho)| 0.6217188E-15 GRAD(Rho)x 0.5886134E-15 GRAD(Rho)y 0.1592151E-15 GRAD(Rho)z -0.1213222E-15 Laplacian 0.8558880E+00 (-1/4)Del**2(Rho)) -0.2139720E+00 Diamond 0.3027766E+01 Metallicity 0.7430626E+01 Ellipticity 0.1884066E-01 Gb(Abramov) 0.4076390E+00 Vb(Abramov) -0.6013059E+00 Hb(Abramov) -0.1936670E+00 Ex_ueg -0.1097779E+00 Ec_ueg -0.1439663E-01 Delta_ex -0.1033932E+00 Delta_ec 0.1901763E-01 Delta_et -0.2638265E+00 Pxc 0.7625251E+01 Qxc -0.5436702E+01 3,-1 53 3 -1 0.732780 -1.977759 0.157548 Rho 0.5267072E-01 |GRAD(Rho)| 0.1480818E-15 GRAD(Rho)x -0.2029025E-16 GRAD(Rho)y 0.1456058E-15 GRAD(Rho)z -0.1776180E-16 Laplacian 0.2041609E+00 (-1/4)Del**2(Rho)) -0.5104023E-01 Diamond 0.1070647E+00 Metallicity 0.2497982E+01 Ellipticity 0.3540028E-01 Gb(Abramov) 0.5527642E-01 Vb(Abramov) -0.5951261E-01 Hb(Abramov) -0.4236186E-02 Ex_ueg -0.1458179E-01 Ec_ueg -0.2563025E-02 Delta_ex -0.1686553E-01 Delta_ec 0.5792430E-02 Delta_et -0.6181679E-01 Pxc 0.5689288E+01 Qxc -0.2911651E+01 3,-1 54 3 -1 1.080408 -3.009667 1.181829 Rho 0.2239905E+00 |GRAD(Rho)| 0.7712597E-15 GRAD(Rho)x 0.1605432E-15 GRAD(Rho)y 0.2855653E-15 GRAD(Rho)z 0.6982262E-15 Laplacian 0.8111392E+00 (-1/4)Del**2(Rho)) -0.2027848E+00 Diamond 0.2650280E+01 Metallicity 0.7018327E+01 Ellipticity 0.1133188E-01 Gb(Abramov) 0.3723916E+00 Vb(Abramov) -0.5419983E+00 Hb(Abramov) -0.1696067E+00 Ex_ueg -0.1004672E+00 Ec_ueg -0.1333944E-01 Delta_ex -0.9631722E-01 Delta_ec 0.1838953E-01 Delta_et -0.2543988E+00 Pxc 0.7531590E+01 Qxc -0.5237612E+01 3,-1 55 3 -1 2.294890 0.499582 -0.581673 Rho 0.1047843E+00 |GRAD(Rho)| 0.5163006E-12 GRAD(Rho)x -0.1166773E-12 GRAD(Rho)y 0.4771211E-12 GRAD(Rho)z 0.1590854E-12 Laplacian 0.4652883E+00 (-1/4)Del**2(Rho)) -0.1163221E+00 Diamond 0.6395460E+00 Metallicity 0.3449195E+01 Ellipticity 0.2377749E-01 Gb(Abramov) 0.1444176E+00 Vb(Abramov) -0.1725132E+00 Hb(Abramov) -0.2809556E-01 Ex_ueg -0.3648489E-01 Ec_ueg -0.5615765E-02 Delta_ex -0.4628016E-01 Delta_ec 0.1362415E-01 Delta_et -0.1718299E+00 Pxc 0.6496869E+01 Qxc -0.3396921E+01 3,-1 56 3 -1 1.559697 2.074415 -0.270813 Rho 0.1682717E+00 |GRAD(Rho)| 0.1324611E-14 GRAD(Rho)x -0.8211476E-15 GRAD(Rho)y 0.1037663E-14 GRAD(Rho)z 0.5972175E-16 Laplacian 0.6800137E+00 (-1/4)Del**2(Rho)) -0.1700034E+00 Diamond 0.1579267E+01 Metallicity 0.5197336E+01 Ellipticity 0.6738157E-02 Gb(Abramov) 0.2605964E+00 Vb(Abramov) -0.3511894E+00 Hb(Abramov) -0.9059301E-01 Ex_ueg -0.6861198E-01 Ec_ueg -0.9623251E-02 Delta_ex -0.7511228E-01 Delta_ec 0.1671708E-01 Delta_et -0.2257438E+00 Pxc 0.7129813E+01 Qxc -0.4493145E+01 3,-1 57 3 -1 -1.905968 -1.457620 -1.381951 Rho 0.2302490E+00 |GRAD(Rho)| 0.6178067E-12 GRAD(Rho)x -0.1629052E-12 GRAD(Rho)y -0.6185827E-14 GRAD(Rho)z 0.5959100E-12 Laplacian 0.8623602E+00 (-1/4)Del**2(Rho)) -0.2155901E+00 Diamond 0.2887989E+01 Metallicity 0.6911742E+01 Ellipticity 0.3191359E-01 Gb(Abramov) 0.3920772E+00 Vb(Abramov) -0.5685643E+00 Hb(Abramov) -0.1764871E+00 Ex_ueg -0.1042275E+00 Ec_ueg -0.1376766E-01 Delta_ex -0.1029951E+00 Delta_ec 0.1914875E-01 Delta_et -0.2642437E+00 Pxc 0.7570455E+01 Qxc -0.5378685E+01 3,-1 58 3 -1 -1.798714 -1.083285 0.502210 Rho 0.1174253E+00 |GRAD(Rho)| 0.2341467E-12 GRAD(Rho)x -0.9551135E-13 GRAD(Rho)y -0.8850044E-13 GRAD(Rho)z -0.1946019E-12 Laplacian 0.4524965E+00 (-1/4)Del**2(Rho)) -0.1131241E+00 Diamond 0.6685371E+00 Metallicity 0.4288127E+01 Ellipticity 0.9308589E-02 Gb(Abramov) 0.1562645E+00 Vb(Abramov) -0.1994049E+00 Hb(Abramov) -0.4314039E-01 Ex_ueg -0.4246855E-01 Ec_ueg -0.6392205E-02 Delta_ex -0.4559735E-01 Delta_ec 0.1181303E-01 Delta_et -0.1506795E+00 Pxc 0.6643803E+01 Qxc -0.3859918E+01 3,-1 59 3 -1 -2.339104 -0.394959 -0.537099 Rho 0.1175141E+00 |GRAD(Rho)| 0.3469986E-15 GRAD(Rho)x 0.7331917E-17 GRAD(Rho)y 0.3456843E-15 GRAD(Rho)z -0.2926838E-16 Laplacian 0.4845732E+00 (-1/4)Del**2(Rho)) -0.1211433E+00 Diamond 0.7413403E+00 Metallicity 0.4009317E+01 Ellipticity 0.3169915E-01 Gb(Abramov) 0.1617125E+00 Vb(Abramov) -0.2022817E+00 Hb(Abramov) -0.4056921E-01 Ex_ueg -0.4251136E-01 Ec_ueg -0.6397698E-02 Delta_ex -0.4918002E-01 Delta_ec 0.1325794E-01 Delta_et -0.1701325E+00 Pxc 0.6644790E+01 Qxc -0.3709476E+01 3,-1 60 3 -1 -0.189010 0.627502 1.085460 Rho 0.1416587E+00 |GRAD(Rho)| 0.1243300E-15 GRAD(Rho)x 0.3122772E-16 GRAD(Rho)y 0.1045999E-15 GRAD(Rho)z 0.5951157E-16 Laplacian 0.7590080E+00 (-1/4)Del**2(Rho)) -0.1897520E+00 Diamond 0.1745963E+01 Metallicity 0.3494934E+01 Ellipticity 0.2124868E-01 Gb(Abramov) 0.2370298E+00 Vb(Abramov) -0.2843076E+00 Hb(Abramov) -0.4727778E-01 Ex_ueg -0.5453928E-01 Ec_ueg -0.7911708E-02 Delta_ex -0.8370893E-01 Delta_ec 0.2548136E-01 Delta_et -0.3490440E+00 Pxc 0.6893490E+01 Qxc -0.3285104E+01 3,-1 61 3 -1 1.574667 -2.844344 -0.341455 Rho 0.1761823E+00 |GRAD(Rho)| 0.1590319E-14 GRAD(Rho)x -0.7033491E-15 GRAD(Rho)y -0.2064728E-15 GRAD(Rho)z -0.1411306E-14 Laplacian 0.6540355E+00 (-1/4)Del**2(Rho)) -0.1635089E+00 Diamond 0.1615062E+01 Metallicity 0.5833763E+01 Ellipticity 0.5573289E-01 Gb(Abramov) 0.2679846E+00 Vb(Abramov) -0.3724603E+00 Hb(Abramov) -0.1044757E+00 Ex_ueg -0.7294597E-01 Ec_ueg -0.1014013E-01 Delta_ex -0.7315873E-01 Delta_ec 0.1603090E-01 Delta_et -0.2180217E+00 Pxc 0.7193793E+01 Qxc -0.4563608E+01 3,-1 62 3 -1 2.602751 -0.374909 -1.869106 Rho 0.2092716E+00 |GRAD(Rho)| 0.6511766E-15 GRAD(Rho)x 0.4984213E-15 GRAD(Rho)y -0.2515891E-15 GRAD(Rho)z 0.3351269E-15 Laplacian 0.7691690E+00 (-1/4)Del**2(Rho)) -0.1922922E+00 Diamond 0.2316863E+01 Metallicity 0.6608585E+01 Ellipticity 0.2046015E-01 Gb(Abramov) 0.3399915E+00 Vb(Abramov) -0.4876907E+00 Hb(Abramov) -0.1476992E+00 Ex_ueg -0.9176254E-01 Ec_ueg -0.1234087E-01 Delta_ex -0.8975318E-01 Delta_ec 0.1778699E-01 Delta_et -0.2450592E+00 Pxc 0.7435663E+01 Qxc -0.5046001E+01 3,-1 63 3 -1 1.029908 -0.848771 2.710457 Rho 0.3237935E+00 |GRAD(Rho)| 0.2008637E-14 GRAD(Rho)x -0.1515978E-14 GRAD(Rho)y 0.6159310E-15 GRAD(Rho)z -0.1164930E-14 Laplacian -0.1659605E+01 (-1/4)Del**2(Rho)) 0.4149013E+00 Diamond 0.5812267E+01 Metallicity -0.6339503E+01 Ellipticity 0.5054496E-02 Gb(Abramov) 0.1617771E+00 Vb(Abramov) -0.7384556E+00 Hb(Abramov) -0.5766784E+00 Ex_ueg -0.1642136E+00 Ec_ueg -0.2042437E-01 Delta_ex 0.1662859E+00 Delta_ec 0.5745325E-01 Delta_et -0.1372080E+01 Pxc 0.8040084E+01 Qxc 0.2894282E+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 46 54 45 48 53 61 56 55 39 34 40 33 31 58 36 49 59 52 57 35 43 28 27 42 51 41 62 47 38 60 63 1 2 2 2 2 2 3 3 4 4 4 4 5 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 26 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 26 1.752408 1.770450 1.905279 1.756071 2.362177 1.863861 1.869882 2.041182 1.750738 2.004416 1.761705 2.154545 1.964684 2.029535 1.646636 1.983699 2.006902 1.744792 1.760369 1.757449 1.908933 1.880145 2.351614 1.801904 2.152646 2.098589 1.797209 1.659063 1.659576 1.643761 0.991156 1.752445 1.770509 1.905733 1.756081 2.362716 1.864103 1.870228 2.041410 1.750809 2.005300 1.761755 2.155281 1.986718 2.030383 1.646670 1.984477 2.007485 1.744843 1.760454 1.757462 1.909427 1.880647 2.352358 1.801924 2.153164 2.099078 1.797247 1.659206 1.659881 1.643916 0.991265 21 23 23 22 27 22 22 25 23 25 21 25 26 24 20 23 24 21 21 21 23 23 27 23 25 25 22 20 20 20 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 O W O W O O O W O W O Ta O O Si O O O O O O O O O O H -0.8409 2.3530 -1.0167 2.3476 -0.8779 -1.0061 -0.8342 2.3136 -0.8327 2.3716 -0.9602 2.0921 -1.0084 -0.8358 1.9612 -1.0136 -1.0034 -1.1434 -0.8085 -0.8175 -1.0042 -0.8368 -0.8308 -0.9549 -1.1161 0.3030 1.9610 2.1148 1.9267 2.1215 1.9607 1.9085 1.9598 2.1380 1.9570 2.1083 1.9396 2.1286 1.9336 1.9570 2.3724 1.9380 1.9263 1.8954 1.9625 1.9573 1.9399 1.9551 1.8600 1.9409 1.8939 0.5674 4.8463 6.1303 5.0608 6.1252 4.8841 5.0656 4.8404 6.1415 4.8427 6.1207 4.9946 6.1141 5.0430 4.8458 7.0638 5.0418 5.0467 5.2171 4.8111 4.8276 5.0319 4.8495 4.9382 4.9873 5.1939 0.1297 0.0336 3.3747 0.0292 3.3784 0.0331 0.0321 0.0341 3.3794 0.0330 3.3722 0.0261 2.6347 0.0318 0.0330 0.6027 0.0338 0.0304 0.0308 0.0349 0.0326 0.0324 0.0321 0.0326 0.0267 0.0283 0.0000 0.0000 14.0272 0.0000 14.0273 0.0000 0.0000 0.0000 14.0275 0.0000 14.0272 0.0000 14.0304 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 O W O W O O O W O W O Ta O O Si O O O O O O O O O O H -0.882271 2.406636 -1.020283 2.427241 -0.864655 -0.996251 -0.877060 2.451876 -0.885565 2.421667 -1.041226 2.263998 -0.986423 -0.888281 1.770510 -0.983665 -0.997555 -1.071428 -0.849726 -0.880133 -0.995771 -0.896879 -0.613247 -1.032598 -1.041254 0.062341 -0.775932 1.902256 -0.788684 1.927534 -0.748008 -0.871328 -0.768240 1.949917 -0.788123 1.920896 -0.968777 1.827268 -0.783710 -0.786019 1.415749 -0.799323 -0.752459 -0.798955 -0.730188 -0.789441 -0.832283 -0.800643 -0.772700 -0.940377 -0.786224 0.337796 -0.775216 1.979550 -0.898704 2.086770 -0.805801 -0.903518 -0.771393 2.043507 -0.789614 2.034536 -0.985379 1.944413 -0.851725 -0.765908 1.499326 -0.858216 -0.863158 -0.853986 -0.718285 -0.793463 -0.873311 -0.817276 -0.791650 -0.952640 -0.905005 0.386144 -6.53603337 -2.14806130 6.72696840 9.62216209 -32.37909628 18.88193751 16.15204664 -36.20042185 2.62857627 68.57951813 -178.0273 202.3147 -25.8229 -205.3212 -22.7861 -229.6429 Apr15-2024 19:00:05 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 0 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Apr15-2024 19:00:06 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 19:00:07 Nodes: 1 Procs: 1 Apr15-2024 19:00:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 19:00:10 Nodes: 1 Procs: 1 Apr15-2024 19:00:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 19:00:12 Nodes: 1 Procs: 1 Apr15-2024 19:00:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 19:00:13 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -7.48120235 -7.87006903 -8.16504179 -8.29507245 -8.35050473 -8.37358062 -8.38529584 -8.40482809 -8.40983113 -8.41667777 -8.41995552 -8.42205628 -8.42356523 -8.42488369 -8.42558187 -8.42596729 -8.42660748 -8.42720989 -8.42744244 -8.42779677 -8.42807971 -8.42846042 -8.42861802 -8.42861900 -8.42903662 -8.42962434 -8.43006090 -8.43080128 -8.43098933 -8.43168807 -8.43204263 -8.43254707 -8.43281140 -8.43347961 -8.43397289 -8.43422869 -8.43461534 -8.43500106 -8.43531369 -8.43572737 -8.43612412 -8.43625646 -8.43636065 -8.43644283 -8.43650406 -8.43661376 -8.43669127 -8.43679099 -8.43700809 -8.43720722 -8.43749061 -8.43816117 -8.43833783 -8.43850902 -8.43867615 -8.43885728 -8.43904151 -8.43911491 -8.43913804 -8.43915883 -8.43914483 -8.43916135 -8.43917248 -8.43918743 -8.43919086 -8.43918567 -8.43917683 -8.43916734 -8.43917004 -8.43918609 -8.43920440 -8.43920834 -8.43920798 -8.43920299 -8.43920166 -8.43920081 -8.43920858 -8.43920927 -8.43921169 -8.43922139 GEOMETRY CONVERGED