ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:55:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:55:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.50 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 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 0 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:55:51 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) 1.32 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 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 0 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 19:55:51 Nodes: 1 Procs: 1 Mar07-2024 19:55:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 19:55:54 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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8 9 10 11 12 13 14 15 16 74 74 74 8 8 8 8 8 8 8 8 8 8 8 1 1 3.725855 3.568261 7.234102 7.100026 3.881449 9.588852 4.817119 1.608926 9.631303 2.912620 3.015733 5.781072 8.792039 3.486301 9.367902 6.529493 2.188381 10.379616 3.818089 1.589197 11.071638 6.982264 4.963756 10.956348 2.665538 4.753354 7.963596 5.320772 3.384084 8.680633 7.017239 5.180449 8.069970 3.466633 1.920729 8.254788 5.102585 4.551086 6.320076 5.244613 -0.043416 9.218658 5.862953 4.814489 6.927006 7.906458 5.429819 7.750933 1 3 -3 3.725855 3.568261 7.234102 Rho 0.4361416E+07 3,-3 2 3 -3 7.100026 3.881449 9.588852 Rho 0.4361416E+07 3,-3 3 3 -3 4.817119 1.608926 9.631303 Rho 0.4361416E+07 3,-3 4 3 -3 2.912620 3.015733 5.781072 Rho 0.3192636E+03 3,-3 5 3 -3 8.792039 3.486301 9.367902 Rho 0.3192855E+03 3,-3 6 3 -3 6.529493 2.188381 10.379616 Rho 0.3189535E+03 3,-3 7 3 -3 3.818089 1.589197 11.071638 Rho 0.3192685E+03 3,-3 8 3 -3 6.982264 4.963756 10.956348 Rho 0.3192839E+03 3,-3 9 3 -3 2.665538 4.753354 7.963596 Rho 0.3192703E+03 3,-3 10 3 -3 5.320772 3.384084 8.680633 Rho 0.3188002E+03 3,-3 11 3 -3 7.017239 5.180449 8.069970 Rho 0.3186559E+03 3,-3 12 3 -3 3.466633 1.920729 8.254788 Rho 0.3189361E+03 3,-3 13 3 -3 5.102585 4.551086 6.320076 Rho 0.3187174E+03 3,-3 14 3 -3 5.244613 -0.043416 9.218658 Rho 0.3192614E+03 3,-3 15 3 -3 5.862953 4.814489 6.927006 Rho 0.4292270E+00 3,-3 16 3 -3 7.906458 5.429819 7.750933 Rho 0.4693395E+00 3,-3 17 3 -1 3.605102 2.697628 7.783344 Rho 0.1399827E+00 |GRAD(Rho)| 0.2240608E-15 GRAD(Rho)x 0.8695301E-16 GRAD(Rho)y 0.5444050E-16 GRAD(Rho)z -0.1991950E-15 Laplacian 0.5275201E+00 (-1/4)Del**2(Rho)) -0.1318800E+00 Diamond 0.9958197E+00 Metallicity 0.4929827E+01 Ellipticity 0.7060152E-01 Gb(Abramov) 0.1962776E+00 Vb(Abramov) -0.2606752E+00 Hb(Abramov) -0.6439761E-01 Ex_ueg -0.5368065E-01 Ec_ueg -0.7805382E-02 Delta_ex -0.5583140E-01 Delta_ec 0.1384726E-01 Delta_et -0.1829831E+00 Pxc 0.6877389E+01 Qxc -0.4031946E+01 3,-1 18 3 -1 3.288989 3.267563 6.448669 Rho 0.2325401E+00 |GRAD(Rho)| 0.2894982E-15 GRAD(Rho)x 0.9183192E-16 GRAD(Rho)y 0.1236262E-15 GRAD(Rho)z -0.2451381E-15 Laplacian 0.8862149E+00 (-1/4)Del**2(Rho)) -0.2215537E+00 Diamond 0.2996839E+01 Metallicity 0.6837605E+01 Ellipticity 0.3113808E-01 Gb(Abramov) 0.4001853E+00 Vb(Abramov) -0.5788168E+00 Hb(Abramov) -0.1786316E+00 Ex_ueg -0.1056126E+00 Ec_ueg -0.1392496E-01 Delta_ex -0.1060807E+00 Delta_ec 0.1955602E-01 Delta_et -0.2696929E+00 Pxc 0.7584408E+01 Qxc -0.5424452E+01 3,-1 19 3 -1 3.150571 4.210248 7.627942 Rho 0.2366870E+00 |GRAD(Rho)| 0.4507178E-15 GRAD(Rho)x 0.2197136E-15 GRAD(Rho)y -0.3325790E-15 GRAD(Rho)z 0.2103894E-15 Laplacian 0.8405677E+00 (-1/4)Del**2(Rho)) -0.2101419E+00 Diamond 0.2945050E+01 Metallicity 0.7424455E+01 Ellipticity 0.7019652E-02 Gb(Abramov) 0.4001262E+00 Vb(Abramov) -0.5901104E+00 Hb(Abramov) -0.1899843E+00 Ex_ueg -0.1081312E+00 Ec_ueg -0.1421040E-01 Delta_ex -0.1013066E+00 Delta_ec 0.1885365E-01 Delta_et -0.2619297E+00 Pxc 0.7609301E+01 Qxc 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0.1076514E-02 Delta_et -0.8299156E-02 Pxc 0.4526246E+01 Qxc -0.3358225E+01 3,+1 22 3 +1 4.362182 2.752120 8.361321 Rho 0.4231941E-01 |GRAD(Rho)| 0.1289555E-14 GRAD(Rho)x -0.1068041E-14 GRAD(Rho)y -0.5277281E-15 GRAD(Rho)z -0.4937022E-15 Laplacian 0.1752917E+00 (-1/4)Del**2(Rho)) -0.4382293E-01 Diamond 0.4080883E-01 Metallicity 0.2020309E+01 Ellipticity -0.3426271E+01 Gb(Abramov) 0.4397126E-01 Vb(Abramov) -0.4411960E-01 Hb(Abramov) -0.1483320E-03 Ex_ueg -0.1089192E-01 Ec_ueg -0.1994939E-02 Delta_ex -0.1222256E-01 Delta_ec 0.2343472E-02 Delta_et -0.2320136E-01 Pxc 0.5459778E+01 Qxc -0.5215577E+01 3,+1 23 3 -1 4.567883 3.477851 7.984337 Rho 0.8276290E-01 |GRAD(Rho)| 0.1497770E-15 GRAD(Rho)x 0.5378659E-16 GRAD(Rho)y -0.1838951E-16 GRAD(Rho)z 0.1385712E-15 Laplacian 0.3345266E+00 (-1/4)Del**2(Rho)) -0.8363165E-01 Diamond 0.3254954E+00 Metallicity 0.3237740E+01 Ellipticity 0.4769965E-01 Gb(Abramov) 0.1008840E+00 Vb(Abramov) -0.1181364E+00 Hb(Abramov) -0.1725238E-01 Ex_ueg -0.2663786E-01 Ec_ueg -0.4293320E-02 Delta_ex -0.3109141E-01 Delta_ec 0.9497258E-02 Delta_et -0.1131991E+00 Pxc 0.6204490E+01 Qxc -0.3273725E+01 3,-1 24 3 -1 6.240015 4.927337 7.296814 Rho 0.4920841E-01 |GRAD(Rho)| 0.6368468E-16 GRAD(Rho)x 0.3321640E-16 GRAD(Rho)y 0.1055410E-16 GRAD(Rho)z -0.5330122E-16 Laplacian 0.1314052E+00 (-1/4)Del**2(Rho)) -0.3285130E-01 Diamond 0.1084439E+00 Metallicity 0.3465236E+01 Ellipticity 0.4366699E-01 Gb(Abramov) 0.4087378E-01 Vb(Abramov) -0.4889626E-01 Hb(Abramov) -0.8022484E-02 Ex_ueg -0.1331795E-01 Ec_ueg -0.2371164E-02 Delta_ex -0.1267757E-01 Delta_ec 0.7316381E-02 Delta_et -0.7775011E-01 Pxc 0.5616630E+01 Qxc -0.1732766E+01 3,-1 25 3 +1 5.917558 2.791103 9.523958 Rho 0.4473702E-01 |GRAD(Rho)| 0.9266484E-16 GRAD(Rho)x -0.4537915E-16 GRAD(Rho)y 0.7939855E-16 GRAD(Rho)z 0.1494577E-16 Laplacian 0.1815250E+00 (-1/4)Del**2(Rho)) -0.4538124E-01 Diamond 0.4546439E-01 Metallicity 0.2140204E+01 Ellipticity -0.4140770E+01 Gb(Abramov) 0.4644168E-01 Vb(Abramov) -0.4750212E-01 Hb(Abramov) -0.1060437E-02 Ex_ueg -0.1172936E-01 Ec_ueg -0.2126090E-02 Delta_ex -0.1284900E-01 Delta_ec 0.2410436E-02 Delta_et -0.2409899E-01 Pxc 0.5516870E+01 Qxc -0.5330571E+01 3,+1 26 3 -1 6.166551 3.626054 9.100882 Rho 0.1078989E+00 |GRAD(Rho)| 0.5222599E-14 GRAD(Rho)x 0.4143665E-14 GRAD(Rho)y -0.1473160E-16 GRAD(Rho)z 0.3178894E-14 Laplacian 0.4201477E+00 (-1/4)Del**2(Rho)) -0.1050369E+00 Diamond 0.5700578E+00 Metallicity 0.4010879E+01 Ellipticity 0.9601474E-01 Gb(Abramov) 0.1402397E+00 Vb(Abramov) -0.1754424E+00 Hb(Abramov) -0.3520276E-01 Ex_ueg -0.3793800E-01 Ec_ueg -0.5805974E-02 Delta_ex -0.4163869E-01 Delta_ec 0.1144579E-01 Delta_et -0.1441884E+00 Pxc 0.6534304E+01 Qxc -0.3637905E+01 3,-1 27 3 -1 5.693007 4.755098 6.794474 Rho 0.3076732E+00 |GRAD(Rho)| 0.1294320E-14 GRAD(Rho)x 0.8055482E-15 GRAD(Rho)y -0.4179444E-15 GRAD(Rho)z -0.9228651E-15 Laplacian -0.1558193E+01 (-1/4)Del**2(Rho)) 0.3895483E+00 Diamond 0.5307929E+01 Metallicity -0.6201183E+01 Ellipticity 0.4674187E-02 Gb(Abramov) 0.1429112E+00 Vb(Abramov) -0.6753708E+00 Hb(Abramov) -0.5324596E+00 Ex_ueg -0.1534044E+00 Ec_ueg -0.1924276E-01 Delta_ex 0.1523580E+00 Delta_ec 0.5514173E-01 Delta_et -0.1285215E+01 Pxc 0.7972062E+01 Qxc 0.2763026E+01 3,-1 28 3 -1 5.724194 1.929983 10.018125 Rho 0.1398805E+00 |GRAD(Rho)| 0.4296235E-15 GRAD(Rho)x 0.4026049E-15 GRAD(Rho)y 0.2423869E-16 GRAD(Rho)z 0.1479800E-15 Laplacian 0.5226559E+00 (-1/4)Del**2(Rho)) -0.1306640E+00 Diamond 0.9909032E+00 Metallicity 0.4969650E+01 Ellipticity 0.7656271E-01 Gb(Abramov) 0.1953350E+00 Vb(Abramov) -0.2600061E+00 Hb(Abramov) -0.6467104E-01 Ex_ueg -0.5362836E-01 Ec_ueg -0.7798899E-02 Delta_ex -0.5536289E-01 Delta_ec 0.1382217E-01 Delta_et -0.1828360E+00 Pxc 0.6876401E+01 Qxc -0.4005368E+01 3,-1 29 3 -1 8.014752 3.666270 9.466496 Rho 0.2349285E+00 |GRAD(Rho)| 0.1307328E-15 GRAD(Rho)x 0.1929880E-16 GRAD(Rho)y -0.1292911E-15 GRAD(Rho)z 0.1558541E-17 Laplacian 0.8776761E+00 (-1/4)Del**2(Rho)) -0.2194190E+00 Diamond 0.3026584E+01 Metallicity 0.7022717E+01 Ellipticity 0.3423540E-01 Gb(Abramov) 0.4030990E+00 Vb(Abramov) -0.5867789E+00 Hb(Abramov) -0.1836799E+00 Ex_ueg -0.1070614E+00 Ec_ueg -0.1408924E-01 Delta_ex -0.1054589E+00 Delta_ec 0.1952352E-01 Delta_et -0.2702751E+00 Pxc 0.7598802E+01 Qxc -0.5401631E+01 3,-1 30 3 -1 7.074171 4.560189 8.782742 Rho 0.1261301E+00 |GRAD(Rho)| 0.3071936E-15 GRAD(Rho)x -0.7775762E-17 GRAD(Rho)y -0.1037988E-15 GRAD(Rho)z 0.2890212E-15 Laplacian 0.4694417E+00 (-1/4)Del**2(Rho)) -0.1173604E+00 Diamond 0.7988896E+00 Metallicity 0.4656534E+01 Ellipticity 0.1242131E+00 Gb(Abramov) 0.1693224E+00 Vb(Abramov) -0.2212844E+00 Hb(Abramov) -0.5196199E-01 Ex_ueg -0.4671719E-01 Ec_ueg -0.6933500E-02 Delta_ex -0.4866601E-01 Delta_ec 0.1301353E-01 Delta_et -0.1697447E+00 Pxc 0.6737895E+01 Qxc -0.3739646E+01 3,-1 31 3 -1 7.036696 4.467858 10.329677 Rho 0.2378171E+00 |GRAD(Rho)| 0.2896986E-10 GRAD(Rho)x -0.2016808E-11 GRAD(Rho)y 0.1794838E-10 GRAD(Rho)z 0.2265040E-10 Laplacian 0.8482403E+00 (-1/4)Del**2(Rho)) -0.2120601E+00 Diamond 0.2983363E+01 Metallicity 0.7415937E+01 Ellipticity 0.1876528E-01 Gb(Abramov) 0.4034774E+00 Vb(Abramov) -0.5948947E+00 Hb(Abramov) -0.1914173E+00 Ex_ueg -0.1088201E+00 Ec_ueg -0.1428834E-01 Delta_ex -0.1023277E+00 Delta_ec 0.1894482E-01 Delta_et -0.2630140E+00 Pxc 0.7616004E+01 Qxc -0.5401358E+01 3,-1 32 3 -1 4.472877 4.088794 6.771111 Rho 0.1529757E+00 |GRAD(Rho)| 0.1673531E-15 GRAD(Rho)x 0.1625490E-15 GRAD(Rho)y -0.7453890E-18 GRAD(Rho)z 0.3980377E-16 Laplacian 0.5608800E+00 (-1/4)Del**2(Rho)) -0.1402200E+00 Diamond 0.1195952E+01 Metallicity 0.5375854E+01 Ellipticity 0.1151023E+00 Gb(Abramov) 0.2191137E+00 Vb(Abramov) -0.2980074E+00 Hb(Abramov) -0.7889370E-01 Ex_ueg -0.6042479E-01 Ec_ueg -0.8634275E-02 Delta_ex -0.6083756E-01 Delta_ec 0.1471909E-01 Delta_et -0.1977935E+00 Pxc 0.6998246E+01 Qxc -0.4133240E+01 3,-1 33 3 -1 7.705476 5.371214 7.825621 Rho 0.3372763E+00 |GRAD(Rho)| 0.1156630E-14 GRAD(Rho)x -0.1079946E-14 GRAD(Rho)y -0.3053658E-15 GRAD(Rho)z -0.2797542E-15 Laplacian -0.1724334E+01 (-1/4)Del**2(Rho)) 0.4310835E+00 Diamond 0.6416700E+01 Metallicity -0.6530828E+01 Ellipticity 0.6323376E-02 Gb(Abramov) 0.1818330E+00 Vb(Abramov) -0.7947496E+00 Hb(Abramov) -0.6129165E+00 Ex_ueg -0.1733935E+00 Ec_ueg -0.2142386E-01 Delta_ex 0.1752965E+00 Delta_ec 0.6015515E-01 Delta_et -0.1459074E+01 Pxc 0.8093477E+01 Qxc 0.2914073E+01 3,-1 34 3 -1 4.109504 1.791366 8.897582 Rho 0.1410489E+00 |GRAD(Rho)| 0.3033616E-15 GRAD(Rho)x -0.2996057E-15 GRAD(Rho)y 0.4706793E-16 GRAD(Rho)z -0.7020209E-17 Laplacian 0.5261159E+00 (-1/4)Del**2(Rho)) -0.1315290E+00 Diamond 0.1010124E+01 Metallicity 0.5005887E+01 Ellipticity 0.7077119E-01 Gb(Abramov) 0.1974225E+00 Vb(Abramov) -0.2633160E+00 Hb(Abramov) -0.6589354E-01 Ex_ueg -0.5422645E-01 Ec_ueg -0.7872997E-02 Delta_ex -0.5587046E-01 Delta_ec 0.1393684E-01 Delta_et -0.1846965E+00 Pxc 0.6887650E+01 Qxc -0.4008832E+01 3,-1 35 3 -1 5.049408 0.715721 9.406437 Rho 0.2325946E+00 |GRAD(Rho)| 0.5515371E-15 GRAD(Rho)x -0.1382900E-15 GRAD(Rho)y -0.3729655E-16 GRAD(Rho)z 0.5326143E-15 Laplacian 0.8512015E+00 (-1/4)Del**2(Rho)) -0.2128004E+00 Diamond 0.2899446E+01 Metallicity 0.7121643E+01 Ellipticity 0.2925672E-01 Gb(Abramov) 0.3944483E+00 Vb(Abramov) -0.5760963E+00 Hb(Abramov) -0.1816479E+00 Ex_ueg -0.1056456E+00 Ec_ueg -0.1392870E-01 Delta_ex -0.1020079E+00 Delta_ec 0.1898223E-01 Delta_et -0.2626401E+00 Pxc 0.7584738E+01 Qxc -0.5373862E+01 3,-1 36 3 -1 4.276351 1.598566 10.410883 Rho 0.2344219E+00 |GRAD(Rho)| 0.1359959E-14 GRAD(Rho)x 0.9282939E-15 GRAD(Rho)y -0.6352408E-16 GRAD(Rho)z -0.9918281E-15 Laplacian 0.8474849E+00 (-1/4)Del**2(Rho)) -0.2118712E+00 Diamond 0.2921486E+01 Metallicity 0.7246774E+01 Ellipticity 0.2315186E-01 Gb(Abramov) 0.3971446E+00 Vb(Abramov) -0.5824180E+00 Hb(Abramov) -0.1852734E+00 Ex_ueg -0.1067536E+00 Ec_ueg -0.1405437E-01 Delta_ex -0.1018102E+00 Delta_ec 0.1892857E-01 Delta_et -0.2622930E+00 Pxc 0.7595761E+01 Qxc -0.5378653E+01 3,-1 37 3 -1 6.783060 2.983443 9.997206 Rho 0.1411403E+00 |GRAD(Rho)| 0.7659411E-15 GRAD(Rho)x -0.1201974E-15 GRAD(Rho)y -0.7544285E-15 GRAD(Rho)z 0.5528076E-16 Laplacian 0.5313123E+00 (-1/4)Del**2(Rho)) -0.1328281E+00 Diamond 0.1015003E+01 Metallicity 0.4962283E+01 Ellipticity 0.8017312E-01 Gb(Abramov) 0.1984071E+00 Vb(Abramov) -0.2639862E+00 Hb(Abramov) -0.6557905E-01 Ex_ueg -0.5427331E-01 Ec_ueg -0.7878798E-02 Delta_ex -0.5636750E-01 Delta_ec 0.1395866E-01 Delta_et -0.1847712E+00 Pxc 0.6888526E+01 Qxc -0.4038175E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 23 17 32 29 37 31 26 30 28 36 20 34 35 24 33 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 16 15 1.754404 1.749537 2.161050 1.955340 1.922700 1.751533 1.953790 1.747942 2.058635 2.000315 1.956519 1.753001 2.075724 1.953414 1.755921 1.665134 0.977077 1.007921 1.754428 1.749593 2.161440 1.955827 1.923693 1.751557 1.954236 1.747962 2.058926 2.001045 1.956928 1.753013 2.075741 1.953936 1.755928 1.665951 0.977207 1.008021 21 21 25 23 23 21 23 21 24 23 23 21 24 23 20 23 19 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 W W W O O O O O O O O O O O H H 2.3691 2.3992 2.3459 -0.8215 -0.8164 -0.9884 -0.8295 -0.8180 -0.8288 -1.1713 -0.8448 -0.9989 -0.8257 -0.8322 0.3330 0.3282 2.1202 2.1160 2.1097 1.9577 1.9599 1.9395 1.9581 1.9608 1.9589 1.9217 1.8781 1.9386 1.8763 1.9577 0.5043 0.5728 6.1161 6.1213 6.1291 4.8308 4.8221 5.0141 4.8377 4.8228 4.8356 5.2160 4.9333 5.0260 4.9176 4.8414 0.1627 0.0990 3.3676 3.3366 3.3884 0.0330 0.0343 0.0348 0.0337 0.0345 0.0342 0.0336 0.0334 0.0342 0.0318 0.0331 0.0000 0.0000 14.0270 14.0269 14.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 W W W O O O O O O O O O O O H H 2.433767 2.437553 2.403189 -0.872004 -0.856713 -0.973541 -0.879686 -0.865402 -0.875461 -1.052945 -0.533873 -0.978476 -0.648358 -0.885371 0.047419 0.099904 1.923420 1.908680 1.900485 -0.758677 -0.745742 -0.810837 -0.774278 -0.752179 -0.770528 -0.669385 -0.796652 -0.811685 -0.787790 -0.773122 0.318929 0.399362 2.109150 2.067194 1.996219 -0.804376 -0.769290 -0.857315 -0.772274 -0.768460 -0.781399 -0.863973 -0.904511 -0.875763 -0.778992 -0.772927 0.315747 0.460971 -45.45033380 -27.65926581 -86.26045506 101.34906973 154.65940619 -144.18082122 -483.72859906 314.98320969 -271.16038199 -469.64261588 -100.2513 121.1556 -32.3741 -114.7271 -7.1387 -133.3356 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 Mar07-2024 19:55:49 Nodes: 1 Procs: 1 0 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Mar07-2024 19:55:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 19:55:51 Nodes: 1 Procs: 1 Mar07-2024 19:55:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 19:55:54 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.83549273 -4.87094903 -4.88609418 -4.88952716 -4.89237082 -4.89312555 -4.89503476 -4.89587122 -4.89672952 -4.89700060 -4.89747562 -4.89765311 -4.89795827 -4.89869829 -4.89904657 -4.89926534 -4.89939487 -4.89947256 -4.89953928 -4.89964294 -4.89975262 -4.89980528 -4.89986112 -4.89993260 -4.89996547 -4.89998652 -4.90002930 -4.90002386 -4.90000996 -4.89999423 GEOMETRY CONVERGED