ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 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 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 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 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.03 0.74 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 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 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 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:17 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 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 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 02:42:17 Nodes: 1 Procs: 1 Apr16-2024 02:42:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 02:42:19 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1395.2122999999985 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr16-2024 02:42:18 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr16-2024 02:42:16 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Apr16-2024 02:42:15 1 1 Molybdenum TZP 3d t21.Si ADF 2019 Apr16-2024 02:42:14 1 1 Silicon TZP 1s t21.H ADF 2019 Apr16-2024 02:42:13 1 1 Hydrogen TZP 1 1 -9.46671461 0.12948928 0.00100000 F 0.04020639 0.00066667 F 0.12948928 0.04020639 0.11231793 0.01000000 F 0.04179123 0.00666667 F Cartesian 1395.2122999999985 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(-1/4)Del**2(Rho)) -0.1437257E+00 Diamond 0.1019946E+01 Metallicity 0.4210408E+01 Ellipticity 0.4613519E-02 Gb(Abramov) 0.1966744E+00 Vb(Abramov) -0.2496232E+00 Hb(Abramov) -0.5294874E-01 Ex_ueg -0.5068694E-01 Ec_ueg -0.7432706E-02 Delta_ex -0.6009297E-01 Delta_ec 0.1502835E-01 Delta_et -0.1968241E+00 Pxc 0.6819446E+01 Qxc -0.3998640E+01 3,-1 35 3 -1 -0.660049 -2.491926 1.760234 Rho 0.1520645E+00 |GRAD(Rho)| 0.9970331E-13 GRAD(Rho)x 0.3886779E-13 GRAD(Rho)y 0.1482327E-13 GRAD(Rho)z 0.9061079E-13 Laplacian 0.6490238E+00 (-1/4)Del**2(Rho)) -0.1622559E+00 Diamond 0.1345758E+01 Metallicity 0.4599731E+01 Ellipticity 0.6604872E-02 Gb(Abramov) 0.2325596E+00 Vb(Abramov) -0.3028632E+00 Hb(Abramov) -0.7030362E-01 Ex_ueg -0.5994536E-01 Ec_ueg -0.8575804E-02 Delta_ex -0.7001933E-01 Delta_ec 0.1656392E-01 Delta_et -0.2212737E+00 Pxc 0.6990057E+01 Qxc -0.4227219E+01 3,-1 36 3 +1 -0.636151 -1.218642 0.673134 Rho 0.1016407E-01 |GRAD(Rho)| 0.2660090E-16 GRAD(Rho)x -0.1289069E-16 GRAD(Rho)y -0.2283805E-16 GRAD(Rho)z -0.4456664E-17 Laplacian 0.4485837E-01 (-1/4)Del**2(Rho)) -0.1121459E-01 Diamond 0.1457637E-02 Metallicity 0.7326262E+00 Ellipticity -0.1347043E+01 Gb(Abramov) 0.8845746E-02 Vb(Abramov) -0.6476899E-02 Hb(Abramov) 0.2368847E-02 Ex_ueg -0.1626080E-02 Ec_ueg -0.3754935E-03 Delta_ex -0.2120407E-02 Delta_ec 0.5988718E-03 Delta_et -0.4296692E-02 Pxc 0.4330514E+01 Qxc -0.3540669E+01 3,+1 37 3 +1 -2.005288 -1.187680 -1.065103 Rho 0.3566497E-01 |GRAD(Rho)| 0.1342349E-16 GRAD(Rho)x 0.1231327E-16 GRAD(Rho)y 0.5335202E-17 GRAD(Rho)z 0.3305050E-18 Laplacian 0.1515911E+00 (-1/4)Del**2(Rho)) -0.3789778E-01 Diamond 0.2787401E-01 Metallicity 0.1756612E+01 Ellipticity -0.2541970E+01 Gb(Abramov) 0.3636047E-01 Vb(Abramov) -0.3482316E-01 Hb(Abramov) 0.1537310E-02 Ex_ueg -0.8670436E-02 Ec_ueg -0.1639347E-02 Delta_ex -0.1007457E-01 Delta_ec 0.2031510E-02 Delta_et -0.1946475E-01 Pxc 0.5288956E+01 Qxc -0.4959154E+01 3,+1 38 3 -1 -1.471607 -1.454268 -0.646186 Rho 0.5646201E-01 |GRAD(Rho)| 0.1082750E-15 GRAD(Rho)x -0.2189697E-16 GRAD(Rho)y -0.1056470E-15 GRAD(Rho)z -0.9093746E-17 Laplacian 0.2322393E+00 (-1/4)Del**2(Rho)) -0.5805983E-01 Diamond 0.1401187E+00 Metallicity 0.2465687E+01 Ellipticity 0.4600224E-02 Gb(Abramov) 0.6256612E-01 Vb(Abramov) -0.6707240E-01 Hb(Abramov) -0.4506288E-02 Ex_ueg -0.1599780E-01 Ec_ueg -0.2775065E-02 Delta_ex -0.1975830E-01 Delta_ec 0.6994414E-02 Delta_et -0.7614101E-01 Pxc 0.5764837E+01 Qxc -0.2824868E+01 3,-1 39 3 -1 -0.824560 -1.772410 3.171219 Rho 0.2411866E+00 |GRAD(Rho)| 0.9096403E-15 GRAD(Rho)x 0.5566836E-15 GRAD(Rho)y -0.6385951E-15 GRAD(Rho)z -0.3312780E-15 Laplacian 0.8576225E+00 (-1/4)Del**2(Rho)) -0.2144056E+00 Diamond 0.3073058E+01 Metallicity 0.7508833E+01 Ellipticity 0.3479848E-02 Gb(Abramov) 0.4112597E+00 Vb(Abramov) -0.6081139E+00 Hb(Abramov) -0.1968541E+00 Ex_ueg -0.1108807E+00 Ec_ueg -0.1452118E-01 Delta_ex -0.1038673E+00 Delta_ec 0.1912402E-01 Delta_et -0.2658605E+00 Pxc 0.7635792E+01 Qxc -0.5431249E+01 3,-1 40 3 -1 -0.107352 3.067973 -3.049579 Rho 0.2365640E+00 |GRAD(Rho)| 0.1538767E-14 GRAD(Rho)x -0.2532425E-15 GRAD(Rho)y -0.1034871E-14 GRAD(Rho)z 0.1110277E-14 Laplacian 0.8866377E+00 (-1/4)Del**2(Rho)) -0.2216594E+00 Diamond 0.3061552E+01 Metallicity 0.7032580E+01 Ellipticity 0.2593963E-01 Gb(Abramov) 0.4075792E+00 Vb(Abramov) -0.5934990E+00 Hb(Abramov) -0.1859198E+00 Ex_ueg -0.1080563E+00 Ec_ueg -0.1420191E-01 Delta_ex -0.1066114E+00 Delta_ec 0.1947375E-01 Delta_et -0.2687537E+00 Pxc 0.7608569E+01 Qxc -0.5474624E+01 3,-1 41 3 +1 -0.788773 1.117008 -0.851809 Rho 0.1610455E-01 |GRAD(Rho)| 0.1960344E-16 GRAD(Rho)x -0.1523135E-16 GRAD(Rho)y 0.2791821E-17 GRAD(Rho)z -0.1202109E-16 Laplacian 0.6309468E-01 (-1/4)Del**2(Rho)) -0.1577367E-01 Diamond 0.3368253E-02 Metallicity 0.1121678E+01 Ellipticity -0.1513076E+01 Gb(Abramov) 0.1346461E-01 Vb(Abramov) -0.1115555E-01 Hb(Abramov) 0.2309060E-02 Ex_ueg -0.3003655E-02 Ec_ueg -0.6522171E-03 Delta_ex -0.3272583E-02 Delta_ec 0.6726340E-03 Delta_et -0.5505386E-02 Pxc 0.4605299E+01 Qxc -0.4865324E+01 3,+1 42 3 +1 1.212152 2.132843 -1.374827 Rho 0.3951972E-01 |GRAD(Rho)| 0.1439374E-15 GRAD(Rho)x 0.8700750E-16 GRAD(Rho)y 0.9321948E-16 GRAD(Rho)z -0.6676667E-16 Laplacian 0.1714054E+00 (-1/4)Del**2(Rho)) -0.4285136E-01 Diamond 0.4109414E-01 Metallicity 0.1843366E+01 Ellipticity -0.5382683E+01 Gb(Abramov) 0.4173270E-01 Vb(Abramov) -0.4061404E-01 Hb(Abramov) 0.1118662E-02 Ex_ueg -0.9941918E-02 Ec_ueg -0.1844330E-02 Delta_ex -0.1200590E-01 Delta_ec 0.2797610E-02 Delta_et -0.2746552E-01 Pxc 0.5390530E+01 Qxc -0.4291485E+01 3,+1 43 3 +1 1.219897 0.834462 0.791807 Rho 0.1430972E-01 |GRAD(Rho)| 0.1623920E-16 GRAD(Rho)x -0.1409381E-16 GRAD(Rho)y -0.8017557E-17 GRAD(Rho)z 0.8916081E-18 Laplacian 0.6027516E-01 (-1/4)Del**2(Rho)) -0.1506879E-01 Diamond 0.2914880E-02 Metallicity 0.9642581E+00 Ellipticity -0.1453924E+01 Gb(Abramov) 0.1246756E-01 Vb(Abramov) -0.9866330E-02 Hb(Abramov) 0.2601230E-02 Ex_ueg -0.2565822E-02 Ec_ueg -0.5672166E-03 Delta_ex -0.3067831E-02 Delta_ec 0.7167574E-03 Delta_et -0.5653961E-02 Pxc 0.4523531E+01 Qxc -0.4280153E+01 3,+1 44 3 -1 1.666416 1.767567 -0.475613 Rho 0.8697117E-01 |GRAD(Rho)| 0.8553456E-16 GRAD(Rho)x -0.2206351E-16 GRAD(Rho)y -0.8238412E-16 GRAD(Rho)z -0.6497590E-17 Laplacian 0.3471714E+00 (-1/4)Del**2(Rho)) -0.8679286E-01 Diamond 0.3587509E+00 Metallicity 0.3388660E+01 Ellipticity 0.8345659E-01 Gb(Abramov) 0.1068805E+00 Vb(Abramov) -0.1269681E+00 Hb(Abramov) -0.2008763E-01 Ex_ueg -0.2845894E-01 Ec_ueg -0.4542821E-02 Delta_ex -0.3263644E-01 Delta_ec 0.9755234E-02 Delta_et -0.1175191E+00 Pxc 0.6264597E+01 Qxc -0.3345532E+01 3,-1 45 3 -1 2.409868 0.629399 1.856797 Rho 0.1433387E+00 |GRAD(Rho)| 0.4899257E-13 GRAD(Rho)x 0.3911092E-13 GRAD(Rho)y 0.2932415E-13 GRAD(Rho)z 0.3271458E-14 Laplacian 0.6083552E+00 (-1/4)Del**2(Rho)) -0.1520888E+00 Diamond 0.1177176E+01 Metallicity 0.4446942E+01 Ellipticity 0.6229871E-02 Gb(Abramov) 0.2141142E+00 Vb(Abramov) -0.2761396E+00 Hb(Abramov) -0.6202541E-01 Ex_ueg -0.5540337E-01 Ec_ueg -0.8018465E-02 Delta_ex -0.6471215E-01 Delta_ec 0.1579472E-01 Delta_et -0.2092977E+00 Pxc 0.6909473E+01 Qxc -0.4097076E+01 3,-1 46 3 -1 2.543957 1.770341 0.548674 Rho 0.1440662E+00 |GRAD(Rho)| 0.1881415E-09 GRAD(Rho)x 0.2761301E-10 GRAD(Rho)y 0.8797557E-10 GRAD(Rho)z -0.1639971E-09 Laplacian 0.6066212E+00 (-1/4)Del**2(Rho)) -0.1516553E+00 Diamond 0.1182915E+01 Metallicity 0.4497442E+01 Ellipticity 0.1480090E-01 Gb(Abramov) 0.2147804E+00 Vb(Abramov) -0.2779054E+00 Hb(Abramov) -0.6312506E-01 Ex_ueg -0.5577862E-01 Ec_ueg -0.8064752E-02 Delta_ex -0.6462772E-01 Delta_ec 0.1576655E-01 Delta_et -0.2091602E+00 Pxc 0.6916346E+01 Qxc -0.4099041E+01 3,-1 47 3 -1 -0.763014 2.085214 -2.124209 Rho 0.1424906E+00 |GRAD(Rho)| 0.4294456E-15 GRAD(Rho)x 0.4236249E-15 GRAD(Rho)y 0.6091861E-17 GRAD(Rho)z 0.7020209E-16 Laplacian 0.5694285E+00 (-1/4)Del**2(Rho)) -0.1423571E+00 Diamond 0.1091758E+01 Metallicity 0.4704182E+01 Ellipticity 0.6360317E-02 Gb(Abramov) 0.2065171E+00 Vb(Abramov) -0.2706770E+00 Hb(Abramov) -0.6415994E-01 Ex_ueg -0.5496673E-01 Ec_ueg -0.7964548E-02 Delta_ex -0.6045973E-01 Delta_ec 0.1476227E-01 Delta_et -0.1953512E+00 Pxc 0.6901424E+01 Qxc -0.4095558E+01 3,-1 48 3 -1 -2.112475 1.181546 -1.818177 Rho 0.1382450E+00 |GRAD(Rho)| 0.3115856E-15 GRAD(Rho)x -0.1728760E-15 GRAD(Rho)y -0.2562105E-15 GRAD(Rho)z -0.3944124E-16 Laplacian 0.5592795E+00 (-1/4)Del**2(Rho)) -0.1398199E+00 Diamond 0.1033381E+01 Metallicity 0.4554071E+01 Ellipticity 0.5679827E-02 Gb(Abramov) 0.1993382E+00 Vb(Abramov) -0.2588565E+00 Hb(Abramov) -0.5951831E-01 Ex_ueg -0.5279395E-01 Ec_ueg -0.7695323E-02 Delta_ex -0.5893969E-01 Delta_ec 0.1459305E-01 Delta_et -0.1921983E+00 Pxc 0.6860524E+01 Qxc -0.4038887E+01 3,-1 49 3 +1 0.816010 -1.274059 2.286430 Rho 0.3602722E-01 |GRAD(Rho)| 0.1972307E-12 GRAD(Rho)x -0.3306205E-13 GRAD(Rho)y 0.1239168E-12 GRAD(Rho)z -0.1498382E-12 Laplacian 0.1498474E+00 (-1/4)Del**2(Rho)) -0.3746186E-01 Diamond 0.2870773E-01 Metallicity 0.1807238E+01 Ellipticity -0.2994934E+01 Gb(Abramov) 0.3625832E-01 Vb(Abramov) -0.3505478E-01 Hb(Abramov) 0.1203540E-02 Ex_ueg -0.8788056E-02 Ec_ueg -0.1658488E-02 Delta_ex -0.1003808E-01 Delta_ec 0.2099317E-02 Delta_et -0.2016469E-01 Pxc 0.5298837E+01 Qxc -0.4781594E+01 3,+1 50 3 -1 0.155722 -1.341629 2.013806 Rho 0.5326888E-01 |GRAD(Rho)| 0.2340961E-15 GRAD(Rho)x -0.9328946E-16 GRAD(Rho)y -0.1522101E-15 GRAD(Rho)z 0.1514270E-15 Laplacian 0.2117046E+00 (-1/4)Del**2(Rho)) -0.5292615E-01 Diamond 0.1155240E+00 Metallicity 0.2454740E+01 Ellipticity 0.2024790E-01 Gb(Abramov) 0.5693742E-01 Vb(Abramov) -0.6094870E-01 Hb(Abramov) -0.4011275E-02 Ex_ueg -0.1480300E-01 Ec_ueg -0.2596347E-02 Delta_ex -0.1764949E-01 Delta_ec 0.6202840E-02 Delta_et -0.6645787E-01 Pxc 0.5701474E+01 Qxc -0.2845388E+01 3,-1 51 3 -1 0.444051 1.799855 -1.543442 Rho 0.7008552E-01 |GRAD(Rho)| 0.2559166E-16 GRAD(Rho)x 0.1287490E-18 GRAD(Rho)y -0.2446570E-16 GRAD(Rho)z -0.7506406E-17 Laplacian 0.2793304E+00 (-1/4)Del**2(Rho)) -0.6983261E-01 Diamond 0.2189541E+00 Metallicity 0.2939062E+01 Ellipticity 0.3599412E-01 Gb(Abramov) 0.8076213E-01 Vb(Abramov) -0.9169166E-01 Hb(Abramov) -0.1092953E-01 Ex_ueg -0.2134140E-01 Ec_ueg -0.3552026E-02 Delta_ex -0.2491738E-01 Delta_ec 0.8048677E-02 Delta_et -0.9230008E-01 Pxc 0.6008231E+01 Qxc -0.3095835E+01 3,-1 52 3 -1 0.151029 0.875612 -0.012163 Rho 0.1338832E+00 |GRAD(Rho)| 0.2083265E-15 GRAD(Rho)x -0.1520006E-15 GRAD(Rho)y -0.1884701E-16 GRAD(Rho)z 0.1412109E-15 Laplacian 0.6896451E+00 (-1/4)Del**2(Rho)) -0.1724113E+00 Diamond 0.1477561E+01 Metallicity 0.3501045E+01 Ellipticity 0.4049780E-01 Gb(Abramov) 0.2155441E+00 Vb(Abramov) -0.2586770E+00 Hb(Abramov) -0.4313284E-01 Ex_ueg -0.5058478E-01 Ec_ueg -0.7419933E-02 Delta_ex -0.7503080E-01 Delta_ec 0.2333797E-01 Delta_et -0.3158921E+00 Pxc 0.6817417E+01 Qxc -0.3214966E+01 3,-1 53 3 -1 3.216822 -0.580795 2.228431 Rho 0.2401972E+00 |GRAD(Rho)| 0.4481742E-14 GRAD(Rho)x -0.4347109E-14 GRAD(Rho)y 0.3597925E-15 GRAD(Rho)z 0.1029179E-14 Laplacian 0.8679161E+00 (-1/4)Del**2(Rho)) -0.2169790E+00 Diamond 0.3086348E+01 Metallicity 0.7369114E+01 Ellipticity 0.2651590E-01 Gb(Abramov) 0.4111432E+00 Vb(Abramov) -0.6053074E+00 Hb(Abramov) -0.1941642E+00 Ex_ueg -0.1102746E+00 Ec_ueg -0.1445275E-01 Delta_ex -0.1049575E+00 Delta_ec 0.1929878E-01 Delta_et -0.2679058E+00 Pxc 0.7630013E+01 Qxc -0.5438555E+01 3,-1 54 3 -1 -3.534747 0.687302 -1.453942 Rho 0.2421434E+00 |GRAD(Rho)| 0.9067851E-15 GRAD(Rho)x 0.4888668E-15 GRAD(Rho)y -0.3804194E-15 GRAD(Rho)z -0.6622307E-15 Laplacian 0.8583878E+00 (-1/4)Del**2(Rho)) -0.2145970E+00 Diamond 0.3083631E+01 Metallicity 0.7551805E+01 Ellipticity 0.1758536E-01 Gb(Abramov) 0.4131637E+00 Vb(Abramov) -0.6117305E+00 Hb(Abramov) -0.1985668E+00 Ex_ueg -0.1114676E+00 Ec_ueg -0.1458741E-01 Delta_ex -0.1040313E+00 Delta_ec 0.1905423E-01 Delta_et -0.2646444E+00 Pxc 0.7641357E+01 Qxc -0.5459750E+01 3,-1 55 3 -1 1.070667 2.636620 -2.245114 Rho 0.1505518E+00 |GRAD(Rho)| 0.5659419E-15 GRAD(Rho)x 0.5133426E-15 GRAD(Rho)y 0.1660930E-15 GRAD(Rho)z 0.1708296E-15 Laplacian 0.5657616E+00 (-1/4)Del**2(Rho)) -0.1414404E+00 Diamond 0.1170273E+01 Metallicity 0.5189470E+01 Ellipticity 0.6887598E-01 Gb(Abramov) 0.2166271E+00 Vb(Abramov) -0.2918137E+00 Hb(Abramov) -0.7518665E-01 Ex_ueg -0.5915158E-01 Ec_ueg -0.8478847E-02 Delta_ex -0.6099761E-01 Delta_ec 0.1467235E-01 Delta_et -0.1961846E+00 Pxc 0.6976371E+01 Qxc -0.4157316E+01 3,-1 56 3 -1 0.723045 -2.056026 2.901530 Rho 0.1579917E+00 |GRAD(Rho)| 0.1995029E-15 GRAD(Rho)x -0.1389947E-15 GRAD(Rho)y -0.1123708E-15 GRAD(Rho)z -0.8862675E-16 Laplacian 0.5990627E+00 (-1/4)Del**2(Rho)) -0.1497657E+00 Diamond 0.1310358E+01 Metallicity 0.5311263E+01 Ellipticity 0.6388254E-01 Gb(Abramov) 0.2324179E+00 Vb(Abramov) -0.3150702E+00 Hb(Abramov) -0.8265226E-01 Ex_ueg -0.6308081E-01 Ec_ueg -0.8957042E-02 Delta_ex -0.6533245E-01 Delta_ec 0.1530650E-01 Delta_et -0.2059417E+00 Pxc 0.7042594E+01 Qxc -0.4268280E+01 3,-1 57 3 -1 1.926196 -1.076563 2.805003 Rho 0.1303843E+00 |GRAD(Rho)| 0.1418949E-14 GRAD(Rho)x 0.6221559E-15 GRAD(Rho)y 0.1194330E-14 GRAD(Rho)z -0.4471182E-15 Laplacian 0.5031342E+00 (-1/4)Del**2(Rho)) -0.1257836E+00 Diamond 0.8773265E+00 Metallicity 0.4591677E+01 Ellipticity 0.5429553E-01 Gb(Abramov) 0.1801153E+00 Vb(Abramov) -0.2344470E+00 Hb(Abramov) -0.5433172E-01 Ex_ueg -0.4882984E-01 Ec_ueg -0.7199915E-02 Delta_ex -0.5240770E-01 Delta_ec 0.1354591E-01 Delta_et -0.1771846E+00 Pxc 0.6782002E+01 Qxc -0.3868894E+01 3,-1 58 3 -1 2.480360 0.225181 3.299588 Rho 0.2395271E+00 |GRAD(Rho)| 0.1480356E-15 GRAD(Rho)x 0.6544515E-16 GRAD(Rho)y -0.7920097E-16 GRAD(Rho)z -0.1065771E-15 Laplacian 0.8606492E+00 (-1/4)Del**2(Rho)) -0.2151623E+00 Diamond 0.3048997E+01 Metallicity 0.7396812E+01 Ellipticity 0.2563042E-01 Gb(Abramov) 0.4086941E+00 Vb(Abramov) -0.6022258E+00 Hb(Abramov) -0.1935318E+00 Ex_ueg -0.1098646E+00 Ec_ueg -0.1440643E-01 Delta_ex -0.1039963E+00 Delta_ec 0.1914122E-01 Delta_et -0.2656395E+00 Pxc 0.7626084E+01 Qxc -0.5433105E+01 3,-1 59 3 -1 3.419039 1.789571 -0.700287 Rho 0.2415963E+00 |GRAD(Rho)| 0.6163518E-08 GRAD(Rho)x 0.4885035E-08 GRAD(Rho)y -0.2980192E-08 GRAD(Rho)z -0.2289944E-08 Laplacian 0.8627474E+00 (-1/4)Del**2(Rho)) -0.2156868E+00 Diamond 0.3097181E+01 Metallicity 0.7485371E+01 Ellipticity 0.1944785E-01 Gb(Abramov) 0.4128739E+00 Vb(Abramov) -0.6100609E+00 Hb(Abramov) -0.1971871E+00 Ex_ueg -0.1111319E+00 Ec_ueg -0.1454953E-01 Delta_ex -0.1045313E+00 Delta_ec 0.1922335E-01 Delta_et -0.2672350E+00 Pxc 0.7638178E+01 Qxc -0.5437724E+01 3,-1 60 3 -1 -2.846176 -0.657720 -1.836172 Rho 0.1388429E+00 |GRAD(Rho)| 0.8258956E-16 GRAD(Rho)x 0.4935661E-16 GRAD(Rho)y 0.6188084E-16 GRAD(Rho)z 0.2357377E-16 Laplacian 0.5249731E+00 (-1/4)Del**2(Rho)) -0.1312433E+00 Diamond 0.9890174E+00 Metallicity 0.4886701E+01 Ellipticity 0.6097117E-01 Gb(Abramov) 0.1943866E+00 Vb(Abramov) -0.2575300E+00 Hb(Abramov) -0.6314335E-01 Ex_ueg -0.5309865E-01 Ec_ueg -0.7733173E-02 Delta_ex -0.5553671E-01 Delta_ec 0.1395927E-01 Delta_et -0.1845363E+00 Pxc 0.6866347E+01 Qxc -0.3978482E+01 3,-1 61 3 -1 -0.271290 -3.156945 3.052828 Rho 0.2366679E+00 |GRAD(Rho)| 0.4251551E-15 GRAD(Rho)x 0.1188557E-16 GRAD(Rho)y 0.4234894E-15 GRAD(Rho)z -0.3567025E-16 Laplacian 0.8853873E+00 (-1/4)Del**2(Rho)) -0.2213468E+00 Diamond 0.3056893E+01 Metallicity 0.7047666E+01 Ellipticity 0.1942894E-01 Gb(Abramov) 0.4075610E+00 Vb(Abramov) -0.5937751E+00 Hb(Abramov) -0.1862142E+00 Ex_ueg -0.1081195E+00 Ec_ueg -0.1420908E-01 Delta_ex -0.1064627E+00 Delta_ec 0.1942480E-01 Delta_et -0.2679991E+00 Pxc 0.7609187E+01 Qxc -0.5480761E+01 3,-1 62 3 -1 0.304011 1.623857 -3.176536 Rho 0.2430788E+00 |GRAD(Rho)| 0.1684781E-11 GRAD(Rho)x 0.7707821E-12 GRAD(Rho)y 0.1331319E-11 GRAD(Rho)z 0.6870028E-12 Laplacian 0.8644735E+00 (-1/4)Del**2(Rho)) -0.2161184E+00 Diamond 0.3128660E+01 Metallicity 0.7546981E+01 Ellipticity 0.8809206E-02 Gb(Abramov) 0.4159191E+00 Vb(Abramov) -0.6157199E+00 Hb(Abramov) -0.1998008E+00 Ex_ueg -0.1120421E+00 Ec_ueg -0.1465220E-01 Delta_ex -0.1049201E+00 Delta_ec 0.1924887E-01 Delta_et -0.2677463E+00 Pxc 0.7646774E+01 Qxc -0.5450715E+01 3,-1 63 3 -1 1.422682 -0.313774 1.915235 Rho 0.9142417E-01 |GRAD(Rho)| 0.6592641E-16 GRAD(Rho)x 0.2220582E-16 GRAD(Rho)y 0.2111992E-16 GRAD(Rho)z -0.5837073E-16 Laplacian 0.3620696E+00 (-1/4)Del**2(Rho)) -0.9051741E-01 Diamond 0.3971580E+00 Metallicity 0.3531204E+01 Ellipticity 0.9091658E-01 Gb(Abramov) 0.1136175E+00 Vb(Abramov) -0.1367176E+00 Hb(Abramov) -0.2310010E-01 Ex_ueg -0.3041817E-01 Ec_ueg -0.4808556E-02 Delta_ex -0.3442594E-01 Delta_ec 0.1005585E-01 Delta_et -0.1224005E+00 Pxc 0.6325843E+01 Qxc -0.3423472E+01 3,-1 64 3 -1 -1.990950 0.003548 -1.159627 Rho 0.8832792E-01 |GRAD(Rho)| 0.2251072E-13 GRAD(Rho)x -0.1642474E-13 GRAD(Rho)y 0.6577585E-14 GRAD(Rho)z -0.1391747E-13 Laplacian 0.3480171E+00 (-1/4)Del**2(Rho)) -0.8700428E-01 Diamond 0.3648599E+00 Metallicity 0.3468773E+01 Ellipticity 0.8059925E-01 Gb(Abramov) 0.1083025E+00 Vb(Abramov) -0.1296008E+00 Hb(Abramov) -0.2129825E-01 Ex_ueg -0.2905242E-01 Ec_ueg -0.4623602E-02 Delta_ex -0.3280116E-01 Delta_ec 0.9690411E-02 Delta_et -0.1170633E+00 Pxc 0.6283505E+01 Qxc -0.3384909E+01 3,-1 65 3 -1 -0.703121 0.170299 0.033489 Rho 0.1371575E+00 |GRAD(Rho)| 0.2036916E-14 GRAD(Rho)x -0.1534017E-14 GRAD(Rho)y -0.1222493E-14 GRAD(Rho)z -0.5489372E-15 Laplacian 0.7157393E+00 (-1/4)Del**2(Rho)) -0.1789348E+00 Diamond 0.1574186E+01 Metallicity 0.3512026E+01 Ellipticity 0.3777463E-01 Gb(Abramov) 0.2240272E+00 Vb(Abramov) -0.2691195E+00 Hb(Abramov) -0.4509235E-01 Ex_ueg -0.5224097E-01 Ec_ueg -0.7626550E-02 Delta_ex -0.7824922E-01 Delta_ec 0.2400559E-01 Delta_et -0.3263954E+00 Pxc 0.6849883E+01 Qxc -0.3259624E+01 3,-1 66 3 -1 -0.618414 1.001963 0.791651 Rho 0.1397008E+00 |GRAD(Rho)| 0.2015388E-15 GRAD(Rho)x 0.5290342E-16 GRAD(Rho)y -0.1247269E-15 GRAD(Rho)z -0.1492056E-15 Laplacian 0.7130463E+00 (-1/4)Del**2(Rho)) -0.1782616E+00 Diamond 0.1614101E+01 Metallicity 0.3634911E+01 Ellipticity 0.8505660E-01 Gb(Abramov) 0.2268352E+00 Vb(Abramov) -0.2754088E+00 Hb(Abramov) -0.4857363E-01 Ex_ueg -0.5353655E-01 Ec_ueg -0.7787515E-02 Delta_ex -0.7840162E-01 Delta_ec 0.2403173E-01 Delta_et -0.3283012E+00 Pxc 0.6874665E+01 Qxc -0.3262421E+01 3,-1 67 3 -1 2.976719 3.080078 -0.022106 Rho 0.2376580E+00 |GRAD(Rho)| 0.9833875E-13 GRAD(Rho)x -0.3104889E-13 GRAD(Rho)y -0.8667958E-13 GRAD(Rho)z -0.3454168E-13 Laplacian 0.8670309E+00 (-1/4)Del**2(Rho)) -0.2167577E+00 Diamond 0.3032695E+01 Metallicity 0.7247129E+01 Ellipticity 0.2979428E-01 Gb(Abramov) 0.4063170E+00 Vb(Abramov) -0.5958763E+00 Hb(Abramov) -0.1895593E+00 Ex_ueg -0.1087231E+00 Ec_ueg -0.1427737E-01 Delta_ex -0.1044992E+00 Delta_ec 0.1923059E-01 Delta_et -0.2663787E+00 Pxc 0.7615063E+01 Qxc -0.5434008E+01 3,-1 68 3 -1 -2.913815 0.425783 -2.819163 Rho 0.2369448E+00 |GRAD(Rho)| 0.9921118E-15 GRAD(Rho)x 0.9658886E-16 GRAD(Rho)y -0.3319014E-16 GRAD(Rho)z 0.9868408E-15 Laplacian 0.8800129E+00 (-1/4)Del**2(Rho)) -0.2200032E+00 Diamond 0.3058482E+01 Metallicity 0.7104544E+01 Ellipticity 0.2984172E-01 Gb(Abramov) 0.4071726E+00 Vb(Abramov) -0.5943419E+00 Hb(Abramov) -0.1871694E+00 Ex_ueg -0.1082883E+00 Ec_ueg -0.1422817E-01 Delta_ex -0.1059347E+00 Delta_ec 0.1945357E-01 Delta_et -0.2690799E+00 Pxc 0.7610833E+01 Qxc -0.5445514E+01 3,-1 69 3 -1 2.235087 2.602779 -1.225869 Rho 0.1359869E+00 |GRAD(Rho)| 0.2933356E-15 GRAD(Rho)x 0.1742177E-16 GRAD(Rho)y 0.1840772E-15 GRAD(Rho)z -0.2277231E-15 Laplacian 0.5182775E+00 (-1/4)Del**2(Rho)) -0.1295694E+00 Diamond 0.9503706E+00 Metallicity 0.4781296E+01 Ellipticity 0.6545826E-01 Gb(Abramov) 0.1896312E+00 Vb(Abramov) -0.2496930E+00 Hb(Abramov) -0.6006180E-01 Ex_ueg -0.5164730E-01 Ec_ueg -0.7552598E-02 Delta_ex -0.5453171E-01 Delta_ec 0.1381036E-01 Delta_et -0.1818856E+00 Pxc 0.6838349E+01 Qxc -0.3948608E+01 3,-1 70 3 -1 -1.418403 2.178477 0.981200 Rho 0.3363615E+00 |GRAD(Rho)| 0.2675161E-14 GRAD(Rho)x 0.2536116E-14 GRAD(Rho)y -0.8178018E-15 GRAD(Rho)z 0.2362239E-15 Laplacian -0.1755551E+01 (-1/4)Del**2(Rho)) 0.4388878E+00 Diamond 0.6402834E+01 Metallicity -0.6385723E+01 Ellipticity 0.6150492E-02 Gb(Abramov) 0.1745108E+00 Vb(Abramov) -0.7879093E+00 Hb(Abramov) -0.6133985E+00 Ex_ueg -0.1727667E+00 Ec_ueg -0.2135572E-01 Delta_ex 0.1786497E+00 Delta_ec 0.6058420E-01 Delta_et -0.1470349E+01 Pxc 0.8089951E+01 Qxc 0.2948784E+01 3,-1 71 3 -1 0.069316 0.135953 0.836567 Rho 0.1392412E+00 |GRAD(Rho)| 0.3782449E-14 GRAD(Rho)x -0.1941009E-14 GRAD(Rho)y 0.2169170E-14 GRAD(Rho)z -0.2415389E-14 Laplacian 0.7317901E+00 (-1/4)Del**2(Rho)) -0.1829475E+00 Diamond 0.1654408E+01 Metallicity 0.3522406E+01 Ellipticity 0.2762537E-01 Gb(Abramov) 0.2293676E+00 Vb(Abramov) -0.2757877E+00 Hb(Abramov) -0.4642006E-01 Ex_ueg -0.5330181E-01 Ec_ueg -0.7758392E-02 Delta_ex -0.8045068E-01 Delta_ec 0.2476799E-01 Delta_et -0.3382720E+00 Pxc 0.6870213E+01 Qxc -0.3248172E+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 56 50 39 35 61 57 62 51 55 40 47 68 59 44 46 69 67 31 33 38 32 34 60 64 54 48 63 45 58 53 71 65 52 66 70 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 1.904669 2.345432 1.742384 1.899493 1.748369 1.980473 1.739105 2.233505 1.925780 1.748798 1.937556 1.748816 1.741605 2.140345 1.924995 1.965595 1.747916 1.929846 1.731881 2.296228 1.739866 1.923995 1.957562 2.138748 1.740721 1.947488 2.120319 1.926044 1.745210 1.743910 1.649731 1.656216 1.665478 1.655830 0.976835 1.905098 2.345995 1.742447 1.899710 1.748383 1.981391 1.739174 2.234194 1.926290 1.748807 1.937897 1.748833 1.741637 2.140948 1.925384 1.966350 1.747923 1.930529 1.731947 2.297081 1.739883 1.924278 1.958356 2.139379 1.740778 1.948015 2.120922 1.926551 1.745225 1.743922 1.649837 1.656252 1.665546 1.656796 0.977060 23 27 21 23 22 23 21 27 23 21 23 20 21 25 23 23 20 23 21 27 21 23 23 25 21 23 25 25 21 21 20 20 21 21 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 W O W O O W O Mo W O W O O O O O Si O O O O O O O O O O O O H 2.4045 -0.9995 2.4062 -0.7885 -0.7928 2.3945 -0.7930 2.2508 2.3469 -0.9611 2.3835 -0.7215 -1.1357 -1.1238 -1.1393 -0.7893 2.1200 -0.7183 -0.7925 -1.0122 -1.0006 -0.8044 -1.0364 -0.7983 -0.7983 -0.9880 -0.8040 -0.8035 -0.7962 0.2909 2.1038 1.9397 2.1120 1.9675 1.9635 2.1104 1.9645 1.9922 2.1244 1.9434 2.1172 1.9790 1.8926 1.8897 1.8903 1.8569 2.3426 1.9746 1.9661 1.9245 1.9394 1.9631 1.9334 1.9671 1.9645 1.9276 1.9636 1.9625 1.9644 0.6054 6.1066 5.0249 6.1102 4.7843 4.7946 6.1112 4.7926 6.1057 6.1321 4.9851 6.1166 4.7089 5.2153 5.2065 5.2193 4.9003 6.9523 4.7118 4.7906 5.0565 5.0266 4.8070 5.0695 4.7956 4.7986 5.0336 4.8057 4.8066 4.7965 0.1038 3.3579 0.0349 3.3447 0.0367 0.0346 3.3571 0.0358 3.6513 3.3698 0.0327 3.3558 0.0336 0.0279 0.0276 0.0298 0.0321 0.5851 0.0319 0.0359 0.0311 0.0346 0.0344 0.0334 0.0356 0.0352 0.0268 0.0346 0.0345 0.0353 0.0000 14.0273 0.0000 14.0269 0.0000 0.0000 14.0269 0.0000 0.0000 14.0268 0.0000 14.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 W O W O O W O Mo W O W O O O O O Si O O O O O O O O O O O O H 2.440875 -0.960107 2.431509 -0.831189 -0.846240 2.441431 -0.834818 3.123818 2.425897 -1.082997 2.443505 -0.999211 -1.026149 -1.093523 -1.031044 -0.584557 1.816304 -0.997103 -0.829409 -0.990357 -0.961548 -0.848020 -0.978744 -0.839457 -0.840192 -1.114854 -0.847823 -0.847203 -0.837563 0.098770 1.939612 -0.778812 1.923546 -0.718447 -0.733142 1.927479 -0.717575 2.327556 1.916077 -0.874195 1.927083 -0.760934 -0.768652 -0.854405 -0.774046 -0.763430 1.398637 -0.781982 -0.707852 -0.738900 -0.778998 -0.741187 -0.735477 -0.726063 -0.733846 -0.846921 -0.742873 -0.739148 -0.719816 0.376712 2.097078 -0.844609 2.053666 -0.722696 -0.733033 2.090281 -0.744923 2.454976 1.994894 -0.941509 2.070805 -0.773379 -0.864300 -0.933721 -0.901902 -0.758383 1.502864 -0.764920 -0.700630 -0.824449 -0.832066 -0.757336 -0.828059 -0.752866 -0.748043 -0.991684 -0.760340 -0.740944 -0.738853 0.394078 -4.42627948 0.48418763 1.64424771 4.74657120 -2.03767344 -40.09063795 -44.15433153 20.49709826 47.02516828 -18.45942482 -207.7259 231.8423 -50.6082 -220.0692 -12.2572 -258.8183 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 Apr16-2024 02:42:13 Nodes: 1 Procs: 1 0 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Apr16-2024 02:42:14 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Apr16-2024 02:42:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Apr16-2024 02:42:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 02:42:17 Nodes: 1 Procs: 1 Apr16-2024 02:42:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 02:42:19 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -9.46671461 -9.49577934 -9.50063288 -9.50497612 -9.50704111 -9.50857048 -9.50944333 -9.51053704 -9.51087576 -9.51110464 -9.51119321 -9.51130245 -9.51135537 -9.51138630 -9.51139841 -9.51139836 GEOMETRY CONVERGED