ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 07:52:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 07:52:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 0 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 07:52:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 0 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 07:52:59 Nodes: 1 Procs: 1 Mar09-2024 07:53:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 07:53:02 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 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 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 0 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 07:52:59 Nodes: 1 Procs: 1 Mar09-2024 07:53:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 07:53:02 Nodes: 1 Procs: 1 Mar09-2024 07:53:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 07:53:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1175.3273999999997 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar09-2024 07:53:02 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar09-2024 07:52:58 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar09-2024 07:53:00 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar09-2024 07:52:57 1 1 Hydrogen TZP 1 1 -9.06733896 0.02286458 0.00100000 F 0.00527425 0.00066667 F 0.02286458 0.00527425 0.01862804 0.01000000 F 0.00598291 0.00666667 T Cartesian 1175.3273999999997 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3.763615 -0.005994 -0.748623 Rho 0.3190468E+03 3,-3 12 3 -3 -3.720828 -2.392219 1.709379 Rho 0.3192907E+03 3,-3 13 3 -3 4.435428 2.098643 1.237284 Rho 0.3192571E+03 3,-3 14 3 -3 3.538368 2.642538 -1.346350 Rho 0.3192594E+03 3,-3 15 3 -3 -2.054024 3.701535 -0.551050 Rho 0.3191107E+03 3,-3 16 3 -3 0.626936 -3.932824 -1.417207 Rho 0.3192208E+03 3,-3 17 3 -3 -3.931287 -2.096676 -1.211105 Rho 0.3187511E+03 3,-3 18 3 -3 -3.497959 1.630788 -1.852014 Rho 0.3193633E+03 3,-3 19 3 -3 -0.969163 -1.896789 0.953466 Rho 0.3190465E+03 3,-3 20 3 -3 2.240012 0.019675 1.191657 Rho 0.3192010E+03 3,-3 21 3 -3 -0.961577 1.635161 0.265117 Rho 0.3191416E+03 3,-3 22 3 -3 -0.059881 3.370020 0.027492 Rho 0.1240647E+06 3,-3 23 3 -3 2.860134 -1.480808 0.335900 Rho 0.1240650E+06 3,-3 24 3 -3 -2.835704 2.019024 -0.272301 Rho 0.1240648E+06 3,-3 25 3 -3 -0.175009 -3.577823 0.131019 Rho 0.4361416E+07 3,-3 26 3 -3 -2.772891 -1.851744 0.348685 Rho 0.4361416E+07 3,-3 27 3 -3 3.215121 1.640850 0.063894 Rho 0.4361416E+07 3,-3 28 3 -3 2.009857 -2.897949 -1.535587 Rho 0.4438787E+00 3,-3 29 3 -3 -3.687661 -2.920283 -1.680827 Rho 0.4674061E+00 3,-3 30 3 -1 -3.188415 1.809406 -1.117187 Rho 0.2175197E+00 |GRAD(Rho)| 0.7633596E-15 GRAD(Rho)x -0.1953461E-15 GRAD(Rho)y -0.2007942E-15 GRAD(Rho)z -0.7100982E-15 Laplacian 0.7774830E+00 (-1/4)Del**2(Rho)) -0.1943708E+00 Diamond 0.2456889E+01 Metallicity 0.6973004E+01 Ellipticity 0.2691711E-01 Gb(Abramov) 0.3554719E+00 Vb(Abramov) -0.5165730E+00 Hb(Abramov) -0.1611011E+00 Ex_ueg -0.9661618E-01 Ec_ueg -0.1289898E-01 Delta_ex -0.9165189E-01 Delta_ec 0.1782383E-01 Delta_et -0.2463464E+00 Pxc 0.7490222E+01 Qxc -0.5142100E+01 3,-1 31 3 -1 -2.897363 0.934642 0.022020 Rho 0.7535043E-01 |GRAD(Rho)| 0.4624422E-16 GRAD(Rho)x -0.1588039E-16 GRAD(Rho)y 0.3858066E-16 GRAD(Rho)z 0.1994678E-16 Laplacian 0.3212801E+00 (-1/4)Del**2(Rho)) -0.8032003E-01 Diamond 0.2893936E+00 Metallicity 0.2883183E+01 Ellipticity 0.3080960E-01 Gb(Abramov) 0.9214292E-01 Vb(Abramov) -0.1039658E+00 Hb(Abramov) -0.1182288E-01 Ex_ueg -0.2350531E-01 Ec_ueg -0.3857918E-02 Delta_ex -0.2949065E-01 Delta_ec 0.9763255E-02 Delta_et -0.1143134E+00 Pxc 0.6092747E+01 Qxc -0.3020576E+01 3,-1 32 3 -1 -3.528190 2.215775 0.332156 Rho 0.2166889E+00 |GRAD(Rho)| 0.2017108E-15 GRAD(Rho)x 0.3052029E-16 GRAD(Rho)y 0.1729574E-15 GRAD(Rho)z -0.9920450E-16 Laplacian 0.7744921E+00 (-1/4)Del**2(Rho)) -0.1936230E+00 Diamond 0.2436803E+01 Metallicity 0.6955430E+01 Ellipticity 0.2560781E-01 Gb(Abramov) 0.3535372E+00 Vb(Abramov) -0.5134515E+00 Hb(Abramov) -0.1599142E+00 Ex_ueg -0.9612447E-01 Ec_ueg -0.1284259E-01 Delta_ex -0.9121297E-01 Delta_ec 0.1778101E-01 Delta_et -0.2457204E+00 Pxc 0.7484820E+01 Qxc -0.5129798E+01 3,-1 33 3 -1 -2.349917 -2.744177 -0.099523 Rho 0.1093491E+00 |GRAD(Rho)| 0.4090752E-13 GRAD(Rho)x 0.1591659E-13 GRAD(Rho)y -0.3367033E-13 GRAD(Rho)z -0.1692325E-13 Laplacian 0.4055034E+00 (-1/4)Del**2(Rho)) -0.1013758E+00 Diamond 0.5564059E+00 Metallicity 0.4249233E+01 Ellipticity 0.6869189E-01 Gb(Abramov) 0.1393788E+00 Vb(Abramov) -0.1773818E+00 Hb(Abramov) -0.3800298E-01 Ex_ueg -0.3861937E-01 Ec_ueg -0.5894785E-02 Delta_ex -0.4027306E-01 Delta_ec 0.1094020E-01 Delta_et -0.1380589E+00 Pxc 0.6551448E+01 Qxc -0.3681199E+01 3,-1 34 3 +1 -1.385519 2.744087 -0.129815 Rho 0.4333094E-01 |GRAD(Rho)| 0.2144045E-13 GRAD(Rho)x 0.1765091E-13 GRAD(Rho)y 0.1209261E-13 GRAD(Rho)z 0.1380937E-14 Laplacian 0.1566680E+00 (-1/4)Del**2(Rho)) -0.3916700E-01 Diamond 0.3022191E-01 Metallicity 0.2351237E+01 Ellipticity -0.2410599E+01 Gb(Abramov) 0.4145982E-01 Vb(Abramov) -0.4375264E-01 Hb(Abramov) -0.2292817E-02 Ex_ueg -0.1124042E-01 Ec_ueg -0.2049692E-02 Delta_ex -0.1060785E-01 Delta_ec 0.1399065E-02 Delta_et -0.1364607E-01 Pxc 0.5483956E+01 Qxc -0.7582099E+01 3,+1 35 3 -1 -1.103065 3.529006 -0.270855 Rho 0.9276928E-01 |GRAD(Rho)| 0.2032372E-12 GRAD(Rho)x -0.1676969E-12 GRAD(Rho)y -0.9293979E-13 GRAD(Rho)z -0.6741879E-13 Laplacian 0.3493836E+00 (-1/4)Del**2(Rho)) -0.8734589E-01 Diamond 0.3895939E+00 Metallicity 0.3749595E+01 Ellipticity 0.4743786E-01 Gb(Abramov) 0.1128159E+00 Vb(Abramov) -0.1382859E+00 Hb(Abramov) -0.2546999E-01 Ex_ueg -0.3101635E-01 Ec_ueg -0.4889163E-02 Delta_ex -0.3332340E-01 Delta_ec 0.9656851E-02 Delta_et -0.1178787E+00 Pxc 0.6343897E+01 Qxc -0.3450752E+01 3,-1 36 3 -1 0.259782 -3.764583 -0.704251 Rho 0.2193066E+00 |GRAD(Rho)| 0.6376123E-15 GRAD(Rho)x -0.2856060E-15 GRAD(Rho)y 0.7272286E-16 GRAD(Rho)z 0.5654114E-15 Laplacian 0.8136314E+00 (-1/4)Del**2(Rho)) -0.2034078E+00 Diamond 0.2591156E+01 Metallicity 0.6754685E+01 Ellipticity 0.1670346E-01 Gb(Abramov) 0.3645979E+00 Vb(Abramov) -0.5257879E+00 Hb(Abramov) -0.1611900E+00 Ex_ueg -0.9767590E-01 Ec_ueg -0.1302038E-01 Delta_ex -0.9608346E-01 Delta_ec 0.1855166E-01 Delta_et -0.2563101E+00 Pxc 0.7501769E+01 Qxc -0.5179238E+01 3,-1 37 3 -1 -0.154720 -4.352962 0.676316 Rho 0.2361594E+00 |GRAD(Rho)| 0.6488924E-15 GRAD(Rho)x -0.1431655E-16 GRAD(Rho)y 0.6123574E-15 GRAD(Rho)z -0.2141841E-15 Laplacian 0.8442643E+00 (-1/4)Del**2(Rho)) -0.2110661E+00 Diamond 0.2939604E+01 Metallicity 0.7364505E+01 Ellipticity 0.1732548E-01 Gb(Abramov) 0.3997769E+00 Vb(Abramov) -0.5884878E+00 Hb(Abramov) -0.1887108E+00 Ex_ueg -0.1078099E+00 Ec_ueg -0.1417403E-01 Delta_ex -0.1016361E+00 Delta_ec 0.1884733E-01 Delta_et -0.2613821E+00 Pxc 0.7606160E+01 Qxc -0.5392602E+01 3,-1 38 3 +1 1.551109 -2.919786 -0.647926 Rho 0.1448175E-01 |GRAD(Rho)| 0.2386048E-16 GRAD(Rho)x -0.1777139E-16 GRAD(Rho)y -0.1403570E-16 GRAD(Rho)z 0.7516608E-17 Laplacian 0.6492545E-01 (-1/4)Del**2(Rho)) -0.1623136E-01 Diamond 0.3323037E-02 Metallicity 0.9132016E+00 Ellipticity -0.1432501E+01 Gb(Abramov) 0.1329133E-01 Vb(Abramov) -0.1035129E-01 Hb(Abramov) 0.2940037E-02 Ex_ueg -0.2607033E-02 Ec_ueg -0.5753140E-03 Delta_ex -0.3344721E-02 Delta_ec 0.8247236E-03 Delta_et -0.6484456E-02 Pxc 0.4531495E+01 Qxc -0.4055566E+01 3,+1 39 3 -1 0.698557 -3.091438 0.478550 Rho 0.1208958E+00 |GRAD(Rho)| 0.3805844E-15 GRAD(Rho)x 0.1679971E-15 GRAD(Rho)y 0.2985147E-15 GRAD(Rho)z 0.1658626E-15 Laplacian 0.4948151E+00 (-1/4)Del**2(Rho)) -0.1237038E+00 Diamond 0.7869885E+00 Metallicity 0.4116442E+01 Ellipticity 0.2876041E-01 Gb(Abramov) 0.1673391E+00 Vb(Abramov) -0.2109744E+00 Hb(Abramov) -0.4363532E-01 Ex_ueg -0.4415025E-01 Ec_ueg -0.6607381E-02 Delta_ex -0.5060801E-01 Delta_ec 0.1353749E-01 Delta_et -0.1747450E+00 Pxc 0.6681959E+01 Qxc -0.3738360E+01 3,-1 40 3 -1 0.813282 2.915993 0.314774 Rho 0.1284872E+00 |GRAD(Rho)| 0.1543687E-15 GRAD(Rho)x 0.5727298E-16 GRAD(Rho)y -0.1089962E-15 GRAD(Rho)z 0.9310925E-16 Laplacian 0.5560513E+00 (-1/4)Del**2(Rho)) -0.1390128E+00 Diamond 0.9334313E+00 Metallicity 0.4054447E+01 Ellipticity 0.1534850E-01 Gb(Abramov) 0.1866119E+00 Vb(Abramov) -0.2342110E+00 Hb(Abramov) -0.4759908E-01 Ex_ueg -0.4788488E-01 Ec_ueg -0.7080965E-02 Delta_ex -0.5748103E-01 Delta_ec 0.1460179E-01 Delta_et -0.1897747E+00 Pxc 0.6762479E+01 Qxc -0.3936574E+01 3,-1 41 3 -1 2.700297 0.790598 0.647610 Rho 0.7586815E-01 |GRAD(Rho)| 0.3996249E-16 GRAD(Rho)x 0.3284116E-16 GRAD(Rho)y -0.1445716E-16 GRAD(Rho)z -0.1759118E-16 Laplacian 0.2965180E+00 (-1/4)Del**2(Rho)) -0.7412951E-01 Diamond 0.2542468E+00 Metallicity 0.3159812E+01 Ellipticity 0.3009584E-01 Gb(Abramov) 0.8845889E-01 Vb(Abramov) -0.1027883E+00 Hb(Abramov) -0.1432938E-01 Ex_ueg -0.2372090E-01 Ec_ueg -0.3888152E-02 Delta_ex -0.2688668E-01 Delta_ec 0.8333298E-02 Delta_et -0.9724907E-01 Pxc 0.6100814E+01 Qxc -0.3226416E+01 3,-1 42 3 +1 2.999017 0.195325 0.232399 Rho 0.4260136E-01 |GRAD(Rho)| 0.7227400E-15 GRAD(Rho)x 0.3311816E-15 GRAD(Rho)y 0.4888896E-15 GRAD(Rho)z -0.4167239E-15 Laplacian 0.1565502E+00 (-1/4)Del**2(Rho)) -0.3913755E-01 Diamond 0.3006345E-01 Metallicity 0.2287347E+01 Ellipticity -0.2431455E+01 Gb(Abramov) 0.4101190E-01 Vb(Abramov) -0.4288624E-01 Hb(Abramov) -0.1874342E-02 Ex_ueg -0.1098879E-01 Ec_ueg -0.2010183E-02 Delta_ex -0.1057777E-01 Delta_ec 0.1452745E-02 Delta_et -0.1417376E-01 Pxc 0.5466560E+01 Qxc -0.7281229E+01 3,+1 43 3 -1 2.345018 2.104519 0.336640 Rho 0.1470585E+00 |GRAD(Rho)| 0.2716238E-15 GRAD(Rho)x 0.6353425E-16 GRAD(Rho)y -0.2451788E-15 GRAD(Rho)z -0.9813385E-16 Laplacian 0.6019602E+00 (-1/4)Del**2(Rho)) -0.1504900E+00 Diamond 0.1196760E+01 Metallicity 0.4690246E+01 Ellipticity 0.2161814E-01 Gb(Abramov) 0.2179659E+00 Vb(Abramov) -0.2854418E+00 Hb(Abramov) -0.6747588E-01 Ex_ueg -0.5732868E-01 Ec_ueg -0.8255483E-02 Delta_ex -0.6438821E-01 Delta_ec 0.1544982E-01 Delta_et -0.2053225E+00 Pxc 0.6944316E+01 Qxc -0.4167571E+01 3,-1 44 3 +1 -1.485883 -2.720706 0.227625 Rho 0.4793639E-01 |GRAD(Rho)| 0.1609169E-15 GRAD(Rho)x -0.3261380E-16 GRAD(Rho)y -0.1195481E-15 GRAD(Rho)z -0.1026588E-15 Laplacian 0.1790720E+00 (-1/4)Del**2(Rho)) -0.4476800E-01 Diamond 0.4299162E-01 Metallicity 0.2434227E+01 Ellipticity -0.3190284E+01 Gb(Abramov) 0.4800791E-01 Vb(Abramov) -0.5124782E-01 Hb(Abramov) -0.3239910E-02 Ex_ueg -0.1286092E-01 Ec_ueg -0.2301127E-02 Delta_ex -0.1263639E-01 Delta_ec 0.1859123E-02 Delta_et -0.1852185E-01 Pxc 0.5588968E+01 Qxc -0.6796962E+01 3,+1 45 3 -1 -1.809039 -1.888787 0.662099 Rho 0.1624996E+00 |GRAD(Rho)| 0.1221420E-15 GRAD(Rho)x 0.1161452E-15 GRAD(Rho)y 0.2010602E-16 GRAD(Rho)z 0.3201107E-16 Laplacian 0.5839395E+00 (-1/4)Del**2(Rho)) -0.1459849E+00 Diamond 0.1329354E+01 Metallicity 0.5710389E+01 Ellipticity 0.7295891E-01 Gb(Abramov) 0.2362617E+00 Vb(Abramov) -0.3265384E+00 Hb(Abramov) -0.9027677E-01 Ex_ueg -0.6549196E-01 Ec_ueg -0.9248410E-02 Delta_ex -0.6420043E-01 Delta_ec 0.1494591E-01 Delta_et -0.2021740E+00 Pxc 0.7081430E+01 Qxc -0.4295519E+01 3,-1 46 3 -1 0.234765 3.702395 -0.798373 Rho 0.2196139E+00 |GRAD(Rho)| 0.3939482E-14 GRAD(Rho)x -0.3806851E-14 GRAD(Rho)y -0.4514347E-15 GRAD(Rho)z 0.9075314E-15 Laplacian 0.7891472E+00 (-1/4)Del**2(Rho)) -0.1972868E+00 Diamond 0.2525347E+01 Metallicity 0.6980528E+01 Ellipticity 0.3149504E-01 Gb(Abramov) 0.3610522E+00 Vb(Abramov) -0.5248176E+00 Hb(Abramov) -0.1637654E+00 Ex_ueg -0.9785843E-01 Ec_ueg -0.1304128E-01 Delta_ex -0.9327328E-01 Delta_ec 0.1807106E-01 Delta_et -0.2500232E+00 Pxc 0.7503745E+01 Qxc -0.5161471E+01 3,-1 47 3 -1 -0.102035 4.046367 0.676022 Rho 0.2188858E+00 |GRAD(Rho)| 0.1235066E-14 GRAD(Rho)x -0.9161610E-15 GRAD(Rho)y 0.3456437E-15 GRAD(Rho)z -0.7527074E-15 Laplacian 0.7828254E+00 (-1/4)Del**2(Rho)) -0.1957064E+00 Diamond 0.2495329E+01 Metallicity 0.6998058E+01 Ellipticity 0.2835405E-01 Gb(Abramov) 0.3587317E+00 Vb(Abramov) -0.5217569E+00 Hb(Abramov) -0.1630253E+00 Ex_ueg -0.9742607E-01 Ec_ueg -0.1299177E-01 Delta_ex -0.9244803E-01 Delta_ec 0.1794530E-01 Delta_et -0.2482409E+00 Pxc 0.7499058E+01 Qxc -0.5151658E+01 3,-1 48 3 -1 2.752728 -1.848231 -0.626403 Rho 0.1310860E+00 |GRAD(Rho)| 0.9522392E-16 GRAD(Rho)x 0.3114201E-16 GRAD(Rho)y -0.1056419E-16 GRAD(Rho)z -0.8936536E-16 Laplacian 0.4549396E+00 (-1/4)Del**2(Rho)) -0.1137349E+00 Diamond 0.7994984E+00 Metallicity 0.5123735E+01 Ellipticity 0.1385062E+00 Gb(Abramov) 0.1729478E+00 Vb(Abramov) -0.2321608E+00 Hb(Abramov) -0.5921294E-01 Ex_ueg -0.4918056E-01 Ec_ueg -0.7243977E-02 Delta_ex -0.4746153E-01 Delta_ec 0.1225575E-01 Delta_et -0.1604946E+00 Pxc 0.6789166E+01 Qxc -0.3872593E+01 3,-1 49 3 -1 3.325179 -0.706036 -0.235359 Rho 0.1093091E+00 |GRAD(Rho)| 0.3724629E-15 GRAD(Rho)x -0.1693219E-15 GRAD(Rho)y -0.2259952E-15 GRAD(Rho)z 0.2428681E-15 Laplacian 0.3953944E+00 (-1/4)Del**2(Rho)) -0.9884860E-01 Diamond 0.5495928E+00 Metallicity 0.4355215E+01 Ellipticity 0.5725911E-01 Gb(Abramov) 0.1376502E+00 Vb(Abramov) -0.1764518E+00 Hb(Abramov) -0.3880163E-01 Ex_ueg -0.3860053E-01 Ec_ueg -0.5892333E-02 Delta_ex -0.3937651E-01 Delta_ec 0.1086625E-01 Delta_et -0.1374007E+00 Pxc 0.6550977E+01 Qxc -0.3623743E+01 3,-1 50 3 -1 1.532299 -3.230294 -1.476525 Rho 0.4206469E-01 |GRAD(Rho)| 0.9649898E-17 GRAD(Rho)x -0.8820036E-17 GRAD(Rho)y 0.3893848E-17 GRAD(Rho)z 0.4067629E-18 Laplacian 0.1210474E+00 (-1/4)Del**2(Rho)) -0.3026185E-01 Diamond 0.7283541E-01 Metallicity 0.2896369E+01 Ellipticity 0.2045347E-01 Gb(Abramov) 0.3478281E-01 Vb(Abramov) -0.3930378E-01 Hb(Abramov) -0.4520963E-02 Ex_ueg -0.1080460E-01 Ec_ueg -0.1981179E-02 Delta_ex -0.1086197E-01 Delta_ec 0.5967755E-02 Delta_et -0.6046918E-01 Pxc 0.5453622E+01 Qxc -0.1820109E+01 3,-1 51 3 -1 2.121490 -2.112808 0.564724 Rho 0.1501845E+00 |GRAD(Rho)| 0.1410096E-13 GRAD(Rho)x -0.1361777E-13 GRAD(Rho)y 0.1105886E-15 GRAD(Rho)z -0.3658037E-14 Laplacian 0.6410468E+00 (-1/4)Del**2(Rho)) -0.1602617E+00 Diamond 0.1288077E+01 Metallicity 0.4561406E+01 Ellipticity 0.3434338E-01 Gb(Abramov) 0.2286776E+00 Vb(Abramov) -0.2970934E+00 Hb(Abramov) -0.6841587E-01 Ex_ueg -0.5895925E-01 Ec_ueg -0.8455327E-02 Delta_ex -0.6873466E-01 Delta_ec 0.1603039E-01 Delta_et -0.2129023E+00 Pxc 0.6973030E+01 Qxc -0.4287773E+01 3,-1 52 3 -1 2.535286 -0.676679 0.783518 Rho 0.1807777E+00 |GRAD(Rho)| 0.1060459E-15 GRAD(Rho)x -0.1043545E-15 GRAD(Rho)y -0.1490778E-16 GRAD(Rho)z -0.1156031E-16 Laplacian 0.6387221E+00 (-1/4)Del**2(Rho)) -0.1596805E+00 Diamond 0.1644062E+01 Metallicity 0.6235567E+01 Ellipticity 0.6591974E-01 Gb(Abramov) 0.2724035E+00 Vb(Abramov) -0.3851264E+00 Hb(Abramov) -0.1127229E+00 Ex_ueg -0.7549384E-01 Ec_ueg -0.1044205E-01 Delta_ex -0.7204345E-01 Delta_ec 0.1579001E-01 Delta_et -0.2160627E+00 Pxc 0.7229788E+01 Qxc -0.4562596E+01 3,-1 53 3 -1 -2.869343 -0.886331 0.312273 Rho 0.1967914E+00 |GRAD(Rho)| 0.5478500E-13 GRAD(Rho)x 0.2564604E-13 GRAD(Rho)y 0.3134949E-13 GRAD(Rho)z 0.3689020E-13 Laplacian 0.8396088E+00 (-1/4)Del**2(Rho)) -0.2099022E+00 Diamond 0.2302788E+01 Metallicity 0.5464450E+01 Ellipticity 0.3298735E-01 Gb(Abramov) 0.3311015E+00 Vb(Abramov) -0.4523008E+00 Hb(Abramov) -0.1211993E+00 Ex_ueg -0.8453955E-01 Ec_ueg -0.1150358E-01 Delta_ex -0.9612439E-01 Delta_ec 0.1917667E-01 Delta_et -0.2610109E+00 Pxc 0.7348975E+01 Qxc -0.5012568E+01 3,-1 54 3 -1 -1.849854 1.818206 0.010326 Rho 0.1252075E+00 |GRAD(Rho)| 0.5690924E-15 GRAD(Rho)x 0.5536614E-15 GRAD(Rho)y -0.4769304E-16 GRAD(Rho)z 0.1226809E-15 Laplacian 0.4450567E+00 (-1/4)Del**2(Rho)) -0.1112642E+00 Diamond 0.7239826E+00 Metallicity 0.4851936E+01 Ellipticity 0.8460940E-01 Gb(Abramov) 0.1641506E+00 Vb(Abramov) -0.2170370E+00 Hb(Abramov) -0.5288638E-01 Ex_ueg -0.4626212E-01 Ec_ueg -0.6875883E-02 Delta_ex -0.4571860E-01 Delta_ec 0.1175311E-01 Delta_et -0.1520890E+00 Pxc 0.6728172E+01 Qxc -0.3889914E+01 3,-1 55 3 -1 3.876950 1.889377 0.697945 Rho 0.2341198E+00 |GRAD(Rho)| 0.4763815E-15 GRAD(Rho)x -0.1807365E-15 GRAD(Rho)y -0.3111931E-15 GRAD(Rho)z -0.3121418E-15 Laplacian 0.8307505E+00 (-1/4)Del**2(Rho)) -0.2076876E+00 Diamond 0.2870285E+01 Metallicity 0.7376880E+01 Ellipticity 0.4633356E-02 Gb(Abramov) 0.3938062E+00 Vb(Abramov) -0.5799248E+00 Hb(Abramov) -0.1861186E+00 Ex_ueg -0.1065702E+00 Ec_ueg -0.1403358E-01 Delta_ex -0.9982647E-01 Delta_ec 0.1866914E-01 Delta_et -0.2591413E+00 Pxc 0.7593945E+01 Qxc -0.5347139E+01 3,-1 56 3 -1 -2.412008 2.905084 -0.415609 Rho 0.1623557E+00 |GRAD(Rho)| 0.4301825E-15 GRAD(Rho)x 0.1399705E-15 GRAD(Rho)y 0.4033774E-15 GRAD(Rho)z -0.5245844E-16 Laplacian 0.5940846E+00 (-1/4)Del**2(Rho)) -0.1485211E+00 Diamond 0.1335646E+01 Metallicity 0.5604596E+01 Ellipticity 0.9333975E-01 Gb(Abramov) 0.2377476E+00 Vb(Abramov) -0.3269741E+00 Hb(Abramov) -0.8922645E-01 Ex_ueg -0.6541469E-01 Ec_ueg -0.9239095E-02 Delta_ex -0.6516380E-01 Delta_ec 0.1496304E-01 Delta_et -0.2017644E+00 Pxc 0.7080205E+01 Qxc -0.4354985E+01 3,-1 57 3 -1 -1.137244 -3.555338 -0.195985 Rho 0.1593559E+00 |GRAD(Rho)| 0.5006603E-12 GRAD(Rho)x 0.4738837E-12 GRAD(Rho)y -0.2419412E-13 GRAD(Rho)z 0.1597171E-12 Laplacian 0.5839304E+00 (-1/4)Del**2(Rho)) -0.1459826E+00 Diamond 0.1295262E+01 Metallicity 0.5527546E+01 Ellipticity 0.8096909E-01 Gb(Abramov) 0.2318093E+00 Vb(Abramov) -0.3176361E+00 Hb(Abramov) -0.8582673E-01 Ex_ueg -0.6380812E-01 Ec_ueg -0.9045092E-02 Delta_ex -0.6386097E-01 Delta_ec 0.1496566E-01 Delta_et -0.2017807E+00 Pxc 0.7054447E+01 Qxc -0.4267167E+01 3,-1 58 3 -1 2.164229 -2.731432 -1.524709 Rho 0.3150867E+00 |GRAD(Rho)| 0.1366901E-13 GRAD(Rho)x 0.5020137E-14 GRAD(Rho)y 0.8514237E-14 GRAD(Rho)z 0.9441806E-14 Laplacian -0.1545805E+01 (-1/4)Del**2(Rho)) 0.3864511E+00 Diamond 0.5408672E+01 Metallicity -0.6503922E+01 Ellipticity 0.7271948E-02 Gb(Abramov) 0.1612739E+00 Vb(Abramov) -0.7089990E+00 Hb(Abramov) -0.5477251E+00 Ex_ueg -0.1583526E+00 Ec_ueg -0.1978436E-01 Delta_ex 0.1526110E+00 Delta_ec 0.5463199E-01 Delta_et -0.1286110E+01 Pxc 0.8003928E+01 Qxc 0.2793437E+01 3,-1 59 3 -1 3.388156 2.180223 -0.699357 Rho 0.2294034E+00 |GRAD(Rho)| 0.4122234E-15 GRAD(Rho)x 0.9652110E-16 GRAD(Rho)y 0.2381450E-15 GRAD(Rho)z -0.3223333E-15 Laplacian 0.8764059E+00 (-1/4)Del**2(Rho)) -0.2191015E+00 Diamond 0.2917193E+01 Metallicity 0.6759394E+01 Ellipticity 0.1972668E-01 Gb(Abramov) 0.3928998E+00 Vb(Abramov) -0.5666982E+00 Hb(Abramov) -0.1737984E+00 Ex_ueg -0.1037174E+00 Ec_ueg -0.1370968E-01 Delta_ex -0.1045449E+00 Delta_ec 0.1943238E-01 Delta_et -0.2679096E+00 Pxc 0.7565268E+01 Qxc -0.5379934E+01 3,-1 60 3 -1 3.498454 0.756621 -0.359417 Rho 0.1567360E+00 |GRAD(Rho)| 0.7912427E-16 GRAD(Rho)x 0.2591243E-16 GRAD(Rho)y 0.5724587E-16 GRAD(Rho)z 0.4808437E-16 Laplacian 0.5670478E+00 (-1/4)Del**2(Rho)) -0.1417620E+00 Diamond 0.1229144E+01 Metallicity 0.5537001E+01 Ellipticity 0.8389289E-01 Gb(Abramov) 0.2253307E+00 Vb(Abramov) -0.3088994E+00 Hb(Abramov) -0.8356870E-01 Ex_ueg -0.6241323E-01 Ec_ueg -0.8876098E-02 Delta_ex -0.6172556E-01 Delta_ec 0.1452818E-01 Delta_et -0.1952839E+00 Pxc 0.7031606E+01 Qxc -0.4248678E+01 3,-1 61 3 -1 -3.741848 -2.733898 -1.572715 Rho 0.3364788E+00 |GRAD(Rho)| 0.4086527E-15 GRAD(Rho)x 0.3663473E-15 GRAD(Rho)y 0.4550261E-16 GRAD(Rho)z 0.1752604E-15 Laplacian -0.1721181E+01 (-1/4)Del**2(Rho)) 0.4302952E+00 Diamond 0.6368677E+01 Metallicity -0.6517026E+01 Ellipticity 0.7645485E-02 Gb(Abramov) 0.1805108E+00 Vb(Abramov) -0.7913167E+00 Hb(Abramov) -0.6108060E+00 Ex_ueg -0.1728471E+00 Ec_ueg -0.2136446E-01 Delta_ex 0.1748755E+00 Delta_ec 0.5993466E-01 Delta_et -0.1452739E+01 Pxc 0.8090404E+01 Qxc 0.2917769E+01 3,-1 62 3 -1 -3.371017 -2.004055 -0.484920 Rho 0.1409172E+00 |GRAD(Rho)| 0.7382853E-16 GRAD(Rho)x 0.3585999E-16 GRAD(Rho)y 0.6169788E-17 GRAD(Rho)z 0.6423898E-16 Laplacian 0.5135700E+00 (-1/4)Del**2(Rho)) -0.1283925E+00 Diamond 0.9942898E+00 Metallicity 0.5120200E+01 Ellipticity 0.1358955E+00 Gb(Abramov) 0.1951609E+00 Vb(Abramov) -0.2619293E+00 Hb(Abramov) -0.6676838E-01 Ex_ueg -0.5415898E-01 Ec_ueg -0.7864644E-02 Delta_ex -0.5462714E-01 Delta_ec 0.1378847E-01 Delta_et -0.1830738E+00 Pxc 0.6886386E+01 Qxc -0.3961799E+01 3,-1 63 3 -1 -3.286608 -2.144479 1.086149 Rho 0.2402204E+00 |GRAD(Rho)| 0.2482836E-14 GRAD(Rho)x 0.1490290E-14 GRAD(Rho)y 0.6651580E-15 GRAD(Rho)z -0.1871116E-14 Laplacian 0.8441023E+00 (-1/4)Del**2(Rho)) -0.2110256E+00 Diamond 0.3011293E+01 Metallicity 0.7578230E+01 Ellipticity 0.2642465E-02 Gb(Abramov) 0.4072171E+00 Vb(Abramov) -0.6034087E+00 Hb(Abramov) -0.1961915E+00 Ex_ueg -0.1102888E+00 Ec_ueg -0.1445435E-01 Delta_ex -0.1021296E+00 Delta_ec 0.1885680E-01 Delta_et -0.2621579E+00 Pxc 0.7630148E+01 Qxc -0.5416060E+01 3,-1 64 3 -1 -0.544080 2.461011 0.148715 Rho 0.1311549E+00 |GRAD(Rho)| 0.1949933E-13 GRAD(Rho)x 0.1846346E-13 GRAD(Rho)y 0.5688633E-14 GRAD(Rho)z 0.2638935E-14 Laplacian 0.4589899E+00 (-1/4)Del**2(Rho)) -0.1147475E+00 Diamond 0.7894477E+00 Metallicity 0.5082972E+01 Ellipticity 0.7184094E-01 Gb(Abramov) 0.1737080E+00 Vb(Abramov) -0.2326686E+00 Hb(Abramov) -0.5896055E-01 Ex_ueg -0.4921505E-01 Ec_ueg -0.7248306E-02 Delta_ex -0.4767951E-01 Delta_ec 0.1198728E-01 Delta_et -0.1563013E+00 Pxc 0.6789868E+01 Qxc -0.3977507E+01 3,-1 65 3 -1 -0.595145 -2.690200 0.561437 Rho 0.1172747E+00 |GRAD(Rho)| 0.3377717E-12 GRAD(Rho)x 0.1350876E-12 GRAD(Rho)y -0.2836040E-12 GRAD(Rho)z -0.1241364E-12 Laplacian 0.4339740E+00 (-1/4)Del**2(Rho)) -0.1084935E+00 Diamond 0.6510742E+00 Metallicity 0.4461593E+01 Ellipticity 0.8827872E-01 Gb(Abramov) 0.1530046E+00 Vb(Abramov) -0.1975158E+00 Hb(Abramov) -0.4451114E-01 Ex_ueg -0.4239593E-01 Ec_ueg -0.6382884E-02 Delta_ex -0.4386807E-01 Delta_ec 0.1160186E-01 Delta_et -0.1483933E+00 Pxc 0.6642127E+01 Qxc -0.3781125E+01 3,-1 66 3 -1 3.602841 -1.827439 0.779277 Rho 0.2268615E+00 |GRAD(Rho)| 0.4227660E-15 GRAD(Rho)x -0.1534688E-15 GRAD(Rho)y 0.1588085E-15 GRAD(Rho)z -0.3604972E-15 Laplacian 0.7915821E+00 (-1/4)Del**2(Rho)) -0.1978955E+00 Diamond 0.2650542E+01 Metallicity 0.7346015E+01 Ellipticity 0.1527346E-01 Gb(Abramov) 0.3742210E+00 Vb(Abramov) -0.5505464E+00 Hb(Abramov) -0.1763254E+00 Ex_ueg -0.1021879E+00 Ec_ueg -0.1353562E-01 Delta_ex -0.9444461E-01 Delta_ec 0.1812884E-01 Delta_et -0.2519751E+00 Pxc 0.7549556E+01 Qxc -0.5209633E+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 66 47 40 46 35 64 53 31 37 57 39 36 65 33 63 62 45 43 60 55 59 41 48 58 51 49 52 32 56 30 54 50 61 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 29 1.740045 1.753823 1.944572 1.752608 2.102669 1.969584 1.804001 2.159325 1.750609 1.909902 2.001440 1.779367 2.032972 2.061860 1.744186 1.958269 1.902951 1.921033 1.916540 1.753730 1.759732 2.202474 1.969607 1.002162 1.885903 2.041457 1.835299 1.757928 1.876051 1.756361 1.987088 1.731315 0.978939 1.740053 1.753879 1.944935 1.752664 2.103070 1.969818 1.804271 2.159664 1.750633 1.910157 2.001598 1.779417 2.033040 2.062031 1.744196 1.959405 1.903305 1.921381 1.916847 1.753797 1.759750 2.202824 1.970359 1.002332 1.886585 2.041695 1.835572 1.757998 1.876279 1.756412 1.987165 1.735339 0.979034 22 23 23 21 25 23 23 25 22 23 23 22 25 25 21 23 23 25 23 23 21 25 23 18 23 25 22 23 23 21 23 23 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 O Mo O W O W O W O Mo O Mo O O O O O O O O O O O O O O O H H -0.7588 2.1291 -0.9164 2.3492 -0.7802 2.4408 -0.8267 2.3010 -0.8067 2.2254 -0.7887 2.0987 -0.9648 -0.7663 -1.0024 -0.9419 -0.9526 -0.8173 -0.8419 -0.8292 -0.9196 -0.8661 -0.8134 -0.7815 -0.9597 -0.8903 -0.9370 0.2946 0.3229 1.9735 1.9855 1.9421 2.1216 1.9681 2.1051 1.9607 2.1343 1.8774 2.0028 1.9657 1.9911 1.9303 1.9687 1.9433 1.9388 1.9432 1.9633 1.9593 1.9575 1.9436 1.9602 1.8853 1.9670 1.9479 1.9563 1.9487 0.5489 0.5700 4.7534 6.1795 4.9449 6.1406 4.7823 6.1083 4.8319 6.1405 4.8987 6.1401 4.7937 6.1758 5.0073 4.7675 5.0246 4.9748 4.9767 4.8191 4.8490 4.8390 4.9457 4.8719 4.8951 4.7851 4.9752 4.9017 4.9581 0.1565 0.1071 0.0319 3.7058 0.0295 3.3611 0.0299 3.3182 0.0342 3.3968 0.0306 3.6318 0.0292 3.7343 0.0271 0.0301 0.0344 0.0283 0.0327 0.0349 0.0336 0.0327 0.0303 0.0340 0.0330 0.0295 0.0366 0.0323 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 14.0275 0.0000 14.0276 0.0000 14.0274 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 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 O Mo O W O W O W O Mo O Mo O O O O O O O O O O O O O O O H H -1.036059 3.096308 -1.001132 2.427441 -1.060385 2.449423 -0.869581 2.411434 -0.774045 3.122030 -1.071741 3.091527 -1.106537 -1.051511 -0.967164 -1.085537 -1.073684 -0.858809 -0.885701 -0.882823 -1.207364 -0.821714 -0.606710 -1.066483 -0.959284 -1.098224 -1.220526 0.023241 0.083610 -0.795759 2.304925 -0.768342 1.911038 -0.849408 1.931351 -0.765235 1.928108 -0.877922 2.316643 -0.860618 2.301252 -0.837623 -0.827206 -0.771091 -0.851684 -0.876716 -0.750220 -0.782680 -0.775496 -0.990713 -0.730175 -0.807261 -0.843778 -0.765846 -0.875817 -0.944208 0.292776 0.361706 -0.819585 2.453701 -0.840644 2.030789 -0.873755 2.040741 -0.766245 2.053815 -0.735675 2.493075 -0.892216 2.454133 -0.912423 -0.876922 -0.902840 -0.935803 -0.957926 -0.730468 -0.814988 -0.787677 -0.965808 -0.676628 -0.861019 -0.892995 -0.831770 -0.879842 -1.098828 0.076018 0.451786 -3.70876075 -7.51417954 -1.44442026 8.50318472 -57.57512390 0.28036194 5.89686979 -53.37652373 16.87076847 110.95164762 -175.4119 226.4081 -74.4834 -201.5516 -21.7196 -246.7584 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 Mar09-2024 07:52:57 Nodes: 1 Procs: 1 0 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Mar09-2024 07:52:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 07:52:59 Nodes: 1 Procs: 1 Mar09-2024 07:53:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar09-2024 07:53:02 Nodes: 1 Procs: 1 Mar09-2024 07:53:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 07:53:03 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -9.06733896 -9.06785546 -9.06801417 -9.06814623 -9.06821136 -9.06821969 -9.06822196 -9.06823162 -9.06823891 -9.06825657 -9.06826753 -9.06827134 -9.06824926 -9.06821903 -9.06820449 GEOMETRY CONVERGED