ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 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 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.01 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 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:48 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 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Apr15-2024 12:20:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 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 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Apr15-2024 12:20:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 12:20:50 Nodes: 1 Procs: 1 Apr15-2024 12:20:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:52 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) 0.43 0.01 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 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Apr15-2024 12:20:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 12:20:50 Nodes: 1 Procs: 1 Apr15-2024 12:20:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 12:20:52 Nodes: 1 Procs: 1 Apr15-2024 12:20:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:20:53 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 699.6977000000004 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GRAD(Rho)x -0.8676797E-13 GRAD(Rho)y -0.4198108E-13 GRAD(Rho)z -0.7888705E-13 Laplacian 0.5427652E+00 (-1/4)Del**2(Rho)) -0.1356913E+00 Diamond 0.1048705E+01 Metallicity 0.4982329E+01 Ellipticity 0.5541318E-01 Gb(Abramov) 0.2031373E+00 Vb(Abramov) -0.2705833E+00 Hb(Abramov) -0.6744601E-01 Ex_ueg -0.5538558E-01 Ec_ueg -0.8016270E-02 Delta_ex -0.5771857E-01 Delta_ec 0.1406901E-01 Delta_et -0.1863731E+00 Pxc 0.6909146E+01 Qxc -0.4102531E+01 3,-1 21 3 +1 0.479772 -0.780896 -0.615095 Rho 0.3353796E-01 |GRAD(Rho)| 0.1180160E-15 GRAD(Rho)x 0.1015677E-15 GRAD(Rho)y -0.4800145E-16 GRAD(Rho)z -0.3616108E-16 Laplacian 0.1285390E+00 (-1/4)Del**2(Rho)) -0.3213475E-01 Diamond 0.2100921E-01 Metallicity 0.1869847E+01 Ellipticity -0.3001024E+01 Gb(Abramov) 0.3143767E-01 Vb(Abramov) -0.3074060E-01 Hb(Abramov) 0.6970734E-03 Ex_ueg -0.7987923E-02 Ec_ueg -0.1527502E-02 Delta_ex -0.8345470E-02 Delta_ec 0.1631639E-02 Delta_et -0.1543961E-01 Pxc 0.5229404E+01 Qxc -0.5114777E+01 3,+1 22 3 -1 -0.557220 -0.756272 -0.381350 Rho 0.6993926E-01 |GRAD(Rho)| 0.1157140E-14 GRAD(Rho)x -0.5414124E-15 GRAD(Rho)y -0.7940392E-15 GRAD(Rho)z -0.6444752E-15 Laplacian 0.2704444E+00 (-1/4)Del**2(Rho)) -0.6761111E-01 Diamond 0.2070903E+00 Metallicity 0.3025080E+01 Ellipticity 0.1141768E-01 Gb(Abramov) 0.7916224E-01 Vb(Abramov) -0.9071337E-01 Hb(Abramov) -0.1155113E-01 Ex_ueg -0.2128203E-01 Ec_ueg -0.3543571E-02 Delta_ex -0.2399326E-01 Delta_ec 0.7581399E-02 Delta_et -0.8676016E-01 Pxc 0.6005816E+01 Qxc -0.3164754E+01 3,-1 23 3 -1 -0.116194 0.047859 1.274585 Rho 0.1041580E+00 |GRAD(Rho)| 0.4742986E-13 GRAD(Rho)x -0.3749763E-14 GRAD(Rho)y -0.2045970E-15 GRAD(Rho)z 0.4728095E-13 Laplacian 0.4722618E+00 (-1/4)Del**2(Rho)) -0.1180654E+00 Diamond 0.7035686E+00 Metallicity 0.3364481E+01 Ellipticity 0.7650487E-02 Gb(Abramov) 0.1449151E+00 Vb(Abramov) -0.1717648E+00 Hb(Abramov) -0.2684968E-01 Ex_ueg -0.3619444E-01 Ec_ueg -0.5577610E-02 Delta_ex -0.4786644E-01 Delta_ec 0.1555613E-01 Delta_et -0.1980679E+00 Pxc 0.6489239E+01 Qxc -0.3077015E+01 3,-1 24 3 -1 1.477146 0.690379 -1.181603 Rho 0.1311833E+00 |GRAD(Rho)| 0.1983232E-15 GRAD(Rho)x 0.9681248E-16 GRAD(Rho)y -0.1647039E-15 GRAD(Rho)z 0.5321739E-16 Laplacian 0.4916013E+00 (-1/4)Del**2(Rho)) -0.1229003E+00 Diamond 0.8454263E+00 Metallicity 0.4747496E+01 Ellipticity 0.5636874E-01 Gb(Abramov) 0.1791784E+00 Vb(Abramov) -0.2354564E+00 Hb(Abramov) -0.5627803E-01 Ex_ueg -0.4922926E-01 Ec_ueg -0.7250091E-02 Delta_ex -0.5106587E-01 Delta_ec 0.1283126E-01 Delta_et -0.1672982E+00 Pxc 0.6790158E+01 Qxc -0.3979803E+01 3,-1 25 3 +1 0.607219 0.609172 -0.632168 Rho 0.3311318E-01 |GRAD(Rho)| 0.1466728E-10 GRAD(Rho)x 0.1094054E-10 GRAD(Rho)y -0.8926882E-11 GRAD(Rho)z 0.3967934E-11 Laplacian 0.1259958E+00 (-1/4)Del**2(Rho)) -0.3149894E-01 Diamond 0.2044620E-01 Metallicity 0.1867492E+01 Ellipticity -0.3110429E+01 Gb(Abramov) 0.3080330E-01 Vb(Abramov) -0.3010766E-01 Hb(Abramov) 0.6956432E-03 Ex_ueg -0.7853314E-02 Ec_ueg -0.1505279E-02 Delta_ex -0.8166987E-02 Delta_ec 0.1627872E-02 Delta_et -0.1536537E-01 Pxc 0.5217183E+01 Qxc -0.5016972E+01 3,+1 26 3 -1 -1.523178 -0.624077 -1.248240 Rho 0.1401924E+00 |GRAD(Rho)| 0.1124558E-13 GRAD(Rho)x 0.4596380E-14 GRAD(Rho)y -0.1014702E-13 GRAD(Rho)z 0.1540902E-14 Laplacian 0.5297653E+00 (-1/4)Del**2(Rho)) -0.1324413E+00 Diamond 0.9933505E+00 Metallicity 0.4921192E+01 Ellipticity 0.5976467E-01 Gb(Abramov) 0.1969224E+00 Vb(Abramov) -0.2614035E+00 Hb(Abramov) -0.6448109E-01 Ex_ueg -0.5378786E-01 Ec_ueg -0.7818671E-02 Delta_ex -0.5599666E-01 Delta_ec 0.1373560E-01 Delta_et -0.1812096E+00 Pxc 0.6879411E+01 Qxc -0.4076755E+01 3,-1 27 3 +1 -0.919229 0.084370 -0.663526 Rho 0.3596754E-01 |GRAD(Rho)| 0.2697775E-15 GRAD(Rho)x 0.6444608E-16 GRAD(Rho)y 0.8025512E-16 GRAD(Rho)z -0.2493706E-15 Laplacian 0.1387949E+00 (-1/4)Del**2(Rho)) -0.3469872E-01 Diamond 0.2602499E-01 Metallicity 0.1945767E+01 Ellipticity -0.4201249E+01 Gb(Abramov) 0.3438508E-01 Vb(Abramov) -0.3407145E-01 Hb(Abramov) 0.3136345E-03 Ex_ueg -0.8768648E-02 Ec_ueg -0.1655332E-02 Delta_ex -0.9259656E-02 Delta_ec 0.1884270E-02 Delta_et -0.1808687E-01 Pxc 0.5297214E+01 Qxc -0.4914186E+01 3,+1 28 3 -1 -1.376677 0.873229 -1.260306 Rho 0.1460228E+00 |GRAD(Rho)| 0.1701414E-15 GRAD(Rho)x 0.1606110E-15 GRAD(Rho)y -0.5190618E-16 GRAD(Rho)z -0.2139944E-16 Laplacian 0.5496499E+00 (-1/4)Del**2(Rho)) -0.1374125E+00 Diamond 0.1082829E+01 Metallicity 0.5076467E+01 Ellipticity 0.6119004E-01 Gb(Abramov) 0.2078700E+00 Vb(Abramov) -0.2783274E+00 Hb(Abramov) -0.7045749E-01 Ex_ueg -0.5679098E-01 Ec_ueg -0.8189405E-02 Delta_ex -0.5868411E-01 Delta_ec 0.1411896E-01 Delta_et -0.1874159E+00 Pxc 0.6934689E+01 Qxc -0.4156404E+01 3,-1 29 3 -1 0.314090 -0.366454 2.201836 Rho 0.1315278E+00 |GRAD(Rho)| 0.4281101E-14 GRAD(Rho)x -0.2953689E-14 GRAD(Rho)y 0.2871952E-14 GRAD(Rho)z -0.1164231E-14 Laplacian 0.6467384E+00 (-1/4)Del**2(Rho)) -0.1616846E+00 Diamond 0.1361565E+01 Metallicity 0.3624494E+01 Ellipticity 0.7695563E-01 Gb(Abramov) 0.2054605E+00 Vb(Abramov) -0.2492365E+00 Hb(Abramov) -0.4377594E-01 Ex_ueg -0.4940171E-01 Ec_ueg -0.7271736E-02 Delta_ex -0.7014136E-01 Delta_ec 0.2207931E-01 Delta_et -0.2979243E+00 Pxc 0.6793661E+01 Qxc -0.3176791E+01 3,-1 30 3 -1 2.107512 -0.698901 1.455533 Rho 0.2291320E-01 |GRAD(Rho)| 0.1859540E-16 GRAD(Rho)x -0.1390270E-16 GRAD(Rho)y -0.5190205E-17 GRAD(Rho)z -0.1120559E-16 Laplacian 0.8205144E-01 (-1/4)Del**2(Rho)) -0.2051286E-01 Diamond 0.2098504E-01 Metallicity 0.1552399E+01 Ellipticity 0.6312799E-01 Gb(Abramov) 0.1898260E-01 Vb(Abramov) -0.1745233E-01 Hb(Abramov) 0.1530263E-02 Ex_ueg -0.4806543E-02 Ec_ueg -0.9842321E-03 Delta_ex -0.6384867E-02 Delta_ec 0.3889802E-02 Delta_et -0.3288109E-01 Pxc 0.4883546E+01 Qxc -0.1641438E+01 3,-1 31 3 +1 1.329676 -0.417284 1.023971 Rho 0.9772364E-02 |GRAD(Rho)| 0.5097552E-17 GRAD(Rho)x 0.1761829E-17 GRAD(Rho)y -0.1897354E-17 GRAD(Rho)z 0.4391019E-17 Laplacian 0.4012252E-01 (-1/4)Del**2(Rho)) -0.1003063E-01 Diamond 0.1131184E-02 Metallicity 0.7671690E+00 Ellipticity -0.1311734E+01 Gb(Abramov) 0.7969618E-02 Vb(Abramov) -0.5908606E-02 Hb(Abramov) 0.2061012E-02 Ex_ueg -0.1543066E-02 Ec_ueg -0.3577356E-03 Delta_ex -0.1837702E-02 Delta_ec 0.4648340E-03 Delta_et -0.3360361E-02 Pxc 0.4313427E+01 Qxc -0.3953459E+01 3,+1 32 3 -1 2.512126 -0.283289 -1.661070 Rho 0.2286555E+00 |GRAD(Rho)| 0.5076926E-15 GRAD(Rho)x -0.9313297E-16 GRAD(Rho)y 0.6740349E-16 GRAD(Rho)z 0.4945046E-15 Laplacian 0.8653712E+00 (-1/4)Del**2(Rho)) -0.2163428E+00 Diamond 0.2855286E+01 Metallicity 0.6808425E+01 Ellipticity 0.2320578E-01 Gb(Abramov) 0.3897208E+00 Vb(Abramov) -0.5630989E+00 Hb(Abramov) -0.1733780E+00 Ex_ueg -0.1032667E+00 Ec_ueg -0.1365842E-01 Delta_ex -0.1030621E+00 Delta_ec 0.1906528E-01 Delta_et -0.2622225E+00 Pxc 0.7560663E+01 Qxc -0.5405750E+01 3,-1 33 3 -1 2.394564 -0.281523 -0.190560 Rho 0.2291547E+00 |GRAD(Rho)| 0.3550497E-15 GRAD(Rho)x -0.1342784E-15 GRAD(Rho)y 0.4256171E-16 GRAD(Rho)z -0.3259112E-15 Laplacian 0.7980767E+00 (-1/4)Del**2(Rho)) -0.1995192E+00 Diamond 0.2716626E+01 Metallicity 0.7409403E+01 Ellipticity 0.4849728E-02 Gb(Abramov) 0.3793991E+00 Vb(Abramov) -0.5592791E+00 Hb(Abramov) -0.1798799E+00 Ex_ueg -0.1035675E+00 Ec_ueg -0.1369263E-01 Delta_ex -0.9553452E-01 Delta_ec 0.1834432E-01 Delta_et -0.2555997E+00 Pxc 0.7563739E+01 Qxc -0.5207852E+01 3,-1 34 3 -1 -0.403899 0.799462 -0.395566 Rho 0.6594886E-01 |GRAD(Rho)| 0.4377036E-16 GRAD(Rho)x 0.1465791E-16 GRAD(Rho)y -0.3273613E-16 GRAD(Rho)z 0.2508657E-16 Laplacian 0.2515642E+00 (-1/4)Del**2(Rho)) -0.6289104E-01 Diamond 0.1768880E+00 Metallicity 0.2948786E+01 Ellipticity 0.3982663E-02 Gb(Abramov) 0.7283606E-01 Vb(Abramov) -0.8278108E-01 Hb(Abramov) -0.9945023E-02 Ex_ueg -0.1967863E-01 Ec_ueg -0.3313790E-02 Delta_ex -0.2195166E-01 Delta_ec 0.7005309E-02 Delta_et -0.7900768E-01 Pxc 0.5938406E+01 Qxc -0.3133575E+01 3,-1 35 3 -1 -0.760586 0.022320 2.232264 Rho 0.1699297E+00 |GRAD(Rho)| 0.5997356E-15 GRAD(Rho)x 0.5759028E-15 GRAD(Rho)y 0.5258359E-16 GRAD(Rho)z -0.1589142E-15 Laplacian 0.1064810E+01 (-1/4)Del**2(Rho)) -0.2662026E+00 Diamond 0.2883103E+01 Metallicity 0.3373830E+01 Ellipticity 0.6043539E-02 Gb(Abramov) 0.3271554E+00 Vb(Abramov) -0.3881083E+00 Hb(Abramov) -0.6095284E-01 Ex_ueg -0.6951484E-01 Ec_ueg -0.9731283E-02 Delta_ex -0.1211170E+00 Delta_ec 0.3184667E-01 Delta_et -0.4463890E+00 Pxc 0.7143440E+01 Qxc -0.3803128E+01 3,-1 36 3 +1 -0.334762 1.488740 0.926721 Rho 0.1042273E-01 |GRAD(Rho)| 0.1834054E-14 GRAD(Rho)x -0.2515502E-15 GRAD(Rho)y -0.1105937E-14 GRAD(Rho)z -0.1441312E-14 Laplacian 0.4152988E-01 (-1/4)Del**2(Rho)) -0.1038247E-01 Diamond 0.1228998E-02 Metallicity 0.8251918E+00 Ellipticity -0.1327816E+01 Gb(Abramov) 0.8349568E-02 Vb(Abramov) -0.6316667E-02 Hb(Abramov) 0.2032902E-02 Ex_ueg -0.1681488E-02 Ec_ueg -0.3872552E-03 Delta_ex -0.1917445E-02 Delta_ec 0.4500485E-03 Delta_et -0.3332682E-02 Pxc 0.4342066E+01 Qxc -0.4260529E+01 3,+1 37 3 -1 1.313593 -1.045539 -1.160094 Rho 0.1362166E+00 |GRAD(Rho)| 0.1323273E-15 GRAD(Rho)x 0.8876905E-17 GRAD(Rho)y -0.1115644E-15 GRAD(Rho)z -0.7060528E-16 Laplacian 0.5081399E+00 (-1/4)Del**2(Rho)) -0.1270350E+00 Diamond 0.9159289E+00 Metallicity 0.4890425E+01 Ellipticity 0.5811607E-01 Gb(Abramov) 0.1882325E+00 Vb(Abramov) -0.2494300E+00 Hb(Abramov) -0.6119751E-01 Ex_ueg -0.5176368E-01 Ec_ueg -0.7567105E-02 Delta_ex -0.5328585E-01 Delta_ec 0.1317591E-01 Delta_et -0.1728767E+00 Pxc 0.6840619E+01 Qxc -0.4044187E+01 3,-1 38 3 -1 -0.996909 2.214257 -0.340190 Rho 0.2393419E+00 |GRAD(Rho)| 0.3430653E-12 GRAD(Rho)x 0.8345549E-13 GRAD(Rho)y -0.1935480E-12 GRAD(Rho)z -0.2706809E-12 Laplacian 0.8524084E+00 (-1/4)Del**2(Rho)) -0.2131021E+00 Diamond 0.3025887E+01 Metallicity 0.7458701E+01 Ellipticity 0.5173767E-02 Gb(Abramov) 0.4069789E+00 Vb(Abramov) -0.6008556E+00 Hb(Abramov) -0.1938768E+00 Ex_ueg -0.1097514E+00 Ec_ueg -0.1439363E-01 Delta_ex -0.1030272E+00 Delta_ec 0.1904711E-01 Delta_et -0.2646968E+00 Pxc 0.7624996E+01 Qxc -0.5409074E+01 3,-1 39 3 -1 -0.995577 2.214415 -1.836822 Rho 0.2381412E+00 |GRAD(Rho)| 0.2009551E-15 GRAD(Rho)x -0.1674008E-15 GRAD(Rho)y 0.4466913E-16 GRAD(Rho)z -0.1018066E-15 Laplacian 0.9125355E+00 (-1/4)Del**2(Rho)) -0.2281339E+00 Diamond 0.3146917E+01 Metallicity 0.6909094E+01 Ellipticity 0.2602327E-01 Gb(Abramov) 0.4147890E+00 Vb(Abramov) -0.6014441E+00 Hb(Abramov) -0.1866551E+00 Ex_ueg -0.1090179E+00 Ec_ueg -0.1431072E-01 Delta_ex -0.1097582E+00 Delta_ec 0.1972114E-01 Delta_et -0.2709815E+00 Pxc 0.7617921E+01 Qxc -0.5565510E+01 3,-1 40 3 -1 -0.368028 2.323827 1.249772 Rho 0.1963313E-01 |GRAD(Rho)| 0.2548377E-14 GRAD(Rho)x 0.2121653E-14 GRAD(Rho)y 0.1161134E-14 GRAD(Rho)z -0.8028587E-15 Laplacian 0.7165469E-01 (-1/4)Del**2(Rho)) -0.1791367E-01 Diamond 0.1413635E-01 Metallicity 0.1374098E+01 Ellipticity 0.1110047E+00 Gb(Abramov) 0.1604497E-01 Vb(Abramov) -0.1417627E-01 Hb(Abramov) 0.1868700E-02 Ex_ueg -0.3911751E-02 Ec_ueg -0.8224954E-03 Delta_ex -0.5291548E-02 Delta_ec 0.3200182E-02 Delta_et -0.2584191E-01 Pxc 0.4755954E+01 Qxc -0.1653514E+01 3,-1 41 3 -1 -1.391353 -1.996617 -1.836201 Rho 0.2366790E+00 |GRAD(Rho)| 0.2170892E-15 GRAD(Rho)x -0.1789476E-15 GRAD(Rho)y 0.2743031E-16 GRAD(Rho)z -0.1198043E-15 Laplacian 0.9101704E+00 (-1/4)Del**2(Rho)) -0.2275426E+00 Diamond 0.3115993E+01 Metallicity 0.6856301E+01 Ellipticity 0.3077286E-01 Gb(Abramov) 0.4117118E+00 Vb(Abramov) -0.5958811E+00 Hb(Abramov) -0.1841692E+00 Ex_ueg -0.1081263E+00 Ec_ueg -0.1420984E-01 Delta_ex -0.1092996E+00 Delta_ec 0.1971029E-01 Delta_et -0.2708068E+00 Pxc 0.7609253E+01 Qxc -0.5545306E+01 3,-1 42 3 -1 -1.439168 -2.037942 -0.345721 Rho 0.2465382E+00 |GRAD(Rho)| 0.2554158E-14 GRAD(Rho)x 0.1545042E-14 GRAD(Rho)y 0.2148889E-15 GRAD(Rho)z 0.2022471E-14 Laplacian 0.8729138E+00 (-1/4)Del**2(Rho)) -0.2182284E+00 Diamond 0.3212931E+01 Metallicity 0.7652130E+01 Ellipticity 0.2936388E-02 Gb(Abramov) 0.4238044E+00 Vb(Abramov) -0.6293803E+00 Hb(Abramov) -0.2055759E+00 Ex_ueg -0.1141732E+00 Ec_ueg -0.1489225E-01 Delta_ex -0.1063339E+00 Delta_ec 0.1935089E-01 Delta_et -0.2692746E+00 Pxc 0.7666616E+01 Qxc -0.5495042E+01 3,-1 43 3 -1 1.606161 -0.963325 2.170089 Rho 0.3333335E+00 |GRAD(Rho)| 0.1734972E-15 GRAD(Rho)x 0.8371820E-16 GRAD(Rho)y 0.6226042E-16 GRAD(Rho)z 0.1386224E-15 Laplacian -0.1701246E+01 (-1/4)Del**2(Rho)) 0.4253115E+00 Diamond 0.6165046E+01 Metallicity -0.6490991E+01 Ellipticity 0.6801769E-02 Gb(Abramov) 0.1765745E+00 Vb(Abramov) -0.7784605E+00 Hb(Abramov) -0.6018860E+00 Ex_ueg -0.1706961E+00 Ec_ueg -0.2113051E-01 Delta_ex 0.1724201E+00 Delta_ec 0.5887396E-01 Delta_et -0.1422938E+01 Pxc 0.8078181E+01 Qxc 0.2928630E+01 3,-1 44 3 -1 0.882337 -0.119326 -0.343859 Rho 0.5793832E-01 |GRAD(Rho)| 0.2527565E-14 GRAD(Rho)x -0.1311963E-14 GRAD(Rho)y -0.1773668E-14 GRAD(Rho)z -0.1233465E-14 Laplacian 0.2219079E+00 (-1/4)Del**2(Rho)) -0.5547696E-01 Diamond 0.1332428E+00 Metallicity 0.2693914E+01 Ellipticity 0.3273840E-02 Gb(Abramov) 0.6189300E-01 Vb(Abramov) -0.6830904E-01 Hb(Abramov) -0.6416037E-02 Ex_ueg -0.1655794E-01 Ec_ueg -0.2858157E-02 Delta_ex -0.1881130E-01 Delta_ec 0.6339070E-02 Delta_et -0.6932206E-01 Pxc 0.5793222E+01 Qxc -0.2967517E+01 3,-1 45 3 -1 0.241063 1.585625 -1.239462 Rho 0.1479859E+00 |GRAD(Rho)| 0.4087857E-15 GRAD(Rho)x 0.2391208E-15 GRAD(Rho)y 0.3315524E-15 GRAD(Rho)z 0.6776264E-20 Laplacian 0.5595045E+00 (-1/4)Del**2(Rho)) -0.1398761E+00 Diamond 0.1124530E+01 Metallicity 0.5099296E+01 Ellipticity 0.5539440E-01 Gb(Abramov) 0.2121290E+00 Vb(Abramov) -0.2843819E+00 Hb(Abramov) -0.7225291E-01 Ex_ueg -0.5781123E-01 Ec_ueg -0.8314708E-02 Delta_ex -0.5997719E-01 Delta_ec 0.1440575E-01 Delta_et -0.1917724E+00 Pxc 0.6952888E+01 Qxc -0.4163421E+01 3,-1 46 3 -1 0.154745 0.709696 2.099245 Rho 0.1289072E+00 |GRAD(Rho)| 0.3218834E-15 GRAD(Rho)x -0.9833187E-16 GRAD(Rho)y -0.3031806E-15 GRAD(Rho)z -0.4495855E-16 Laplacian 0.6209421E+00 (-1/4)Del**2(Rho)) -0.1552355E+00 Diamond 0.1260840E+01 Metallicity 0.3650543E+01 Ellipticity 0.7321794E-01 Gb(Abramov) 0.1979393E+00 Vb(Abramov) -0.2406432E+00 Hb(Abramov) -0.4270382E-01 Ex_ueg -0.4809368E-01 Ec_ueg -0.7107279E-02 Delta_ex -0.6685322E-01 Delta_ec 0.2095967E-01 Delta_et -0.2811640E+00 Pxc 0.6766821E+01 Qxc -0.3189612E+01 3,-1 47 3 -1 0.209962 2.121090 1.967701 Rho 0.3345031E+00 |GRAD(Rho)| 0.9337997E-15 GRAD(Rho)x -0.2607671E-15 GRAD(Rho)y -0.5226142E-15 GRAD(Rho)z 0.7285991E-15 Laplacian -0.1705754E+01 (-1/4)Del**2(Rho)) 0.4264386E+00 Diamond 0.6201035E+01 Metallicity -0.6511738E+01 Ellipticity 0.7797221E-02 Gb(Abramov) 0.1785170E+00 Vb(Abramov) -0.7834725E+00 Hb(Abramov) -0.6049555E+00 Ex_ueg -0.1714952E+00 Ec_ueg -0.2121744E-01 Delta_ex 0.1731355E+00 Delta_ec 0.5899211E-01 Delta_et -0.1427984E+01 Pxc 0.8082745E+01 Qxc 0.2934892E+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 28 26 45 24 39 38 34 20 42 41 22 37 32 33 44 30 40 23 29 35 46 43 47 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 9 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 19 18 14 15 16 17 19 18 1.936035 1.951903 1.930027 1.954411 1.745568 1.745794 2.276954 1.942525 1.734371 1.747900 2.248299 1.939699 1.734372 1.736149 2.312962 1.980547 2.070289 1.758748 1.679518 1.569176 1.689479 0.982387 0.981087 1.936574 1.952461 1.930540 1.955031 1.745572 1.745847 2.277301 1.943040 1.734436 1.747906 2.248741 1.940284 1.734376 1.736212 2.313503 2.004399 2.110426 1.758791 1.680359 1.569191 1.690057 0.982488 0.981188 23 23 23 23 20 21 27 23 21 20 26 23 21 21 27 26 27 22 21 20 21 18 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W W O Mo O O O O O O O Si O O O H H -0.9652 -0.9398 2.3600 2.3446 -0.9376 2.2377 -0.7652 -0.6909 -0.7420 -0.7778 -0.8087 -0.7786 -1.1940 1.7762 -0.8455 -1.0562 -0.8385 0.3049 0.3164 1.9474 1.9500 2.1154 2.1170 1.9501 1.9900 1.9685 1.9775 1.9815 1.9638 1.9682 1.9627 1.8958 2.4372 1.8585 1.8959 1.8584 0.5722 0.5554 4.9817 4.9562 6.1260 6.1240 4.9535 6.1067 4.7596 4.6807 4.7260 4.7791 4.8039 4.7814 5.2683 7.2024 4.9552 5.1362 4.9480 0.1230 0.1282 0.0361 0.0337 3.3718 3.3877 0.0339 3.6655 0.0371 0.0327 0.0345 0.0349 0.0367 0.0345 0.0299 0.5841 0.0318 0.0241 0.0320 0.0000 0.0000 0.0000 0.0000 14.0268 14.0267 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 O O W W O Mo O O O O O O O Si O O O H H -0.939532 -1.058900 2.405596 2.403538 -1.061736 3.083401 -0.819753 -0.973684 -0.957454 -0.824800 -0.805707 -0.830028 -1.138911 1.761286 -0.626423 -1.098352 -0.628926 0.055145 0.055240 -0.775213 -0.851469 1.902716 1.916445 -0.858079 2.297540 -0.678655 -0.739780 -0.735221 -0.699115 -0.680111 -0.713272 -0.821880 1.465608 -0.834424 -1.075589 -0.814306 0.328044 0.366763 -0.813698 -0.885669 1.948406 1.966612 -0.920335 2.302511 -0.657677 -0.716884 -0.776358 -0.696887 -0.714355 -0.710466 -0.787684 1.352792 -0.924352 -1.050657 -0.864712 0.428672 0.520742 5.97641681 1.24695539 -5.31742225 8.09613705 8.20863414 -3.80189864 9.28103240 11.95010035 2.14940702 -20.15873449 -117.6648 133.9241 -29.7006 -132.5348 -7.3086 -153.2847 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 0 Apr15-2024 12:20:47 Nodes: 1 Procs: 1 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 12:20:48 Nodes: 1 Procs: 1 Apr15-2024 12:20:49 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr15-2024 12:20:50 Nodes: 1 Procs: 1 Apr15-2024 12:20:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 12:20:52 Nodes: 1 Procs: 1 Apr15-2024 12:20:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 12:20:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -5.32074361 -5.54815246 -5.52736180 -5.61527613 -5.62358621 -5.62552456 -5.62578811 -5.62659140 -5.62704156 -5.62711727 -5.62712921 -5.62712211 -5.62713854 -5.62719718 -5.62742267 -5.62769823 -5.62830115 -5.63009935 -5.63074309 -5.63010998 -5.63243320 -5.63279278 -5.63292677 -5.63296483 -5.63302727 -5.63309144 -5.63310904 -5.63312151 -5.63311523 -5.63310853 GEOMETRY CONVERGED