ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 04:28:44 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.57 0.04 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 04:28:45 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 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 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 0 Mar18-2024 04:28:45 Nodes: 1 Procs: 1 Mar18-2024 04:28:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 04:28:47 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.02 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 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 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 0 Mar18-2024 04:28:45 Nodes: 1 Procs: 1 Mar18-2024 04:28:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 04:28:47 Nodes: 1 Procs: 1 Mar18-2024 04:28:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 04:28:49 Phosphorus (TZP, 1s frozen) 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 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 0 Mar18-2024 04:28:45 Nodes: 1 Procs: 1 Mar18-2024 04:28:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 04:28:47 Nodes: 1 Procs: 1 Mar18-2024 04:28:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 04:28:49 Nodes: 1 Procs: 1 Mar18-2024 04:28:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 04:28:50 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1166.2623609999996 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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 Mar18-2024 04:28:49 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar18-2024 04:28:48 1 1 Tungsten TZP 4d t21.Mo ADF 2019 Mar18-2024 04:28:46 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar18-2024 04:28:44 1 1 Phosphorus TZP 1s 1 1 -7.04618030 0.47013038 0.00100000 F 0.16068870 0.00066667 F 0.47013038 0.16068870 0.12288810 0.01000000 F 0.05496370 0.00666667 F Cartesian 1166.2623609999996 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(-1/4)Del**2(Rho)) -0.5365773E-02 Diamond 0.2940484E-03 Metallicity 0.5805211E+00 Ellipticity -0.1181975E+01 Gb(Abramov) 0.4096340E-02 Vb(Abramov) -0.2826906E-02 Hb(Abramov) 0.1269434E-02 Ex_ueg -0.7484615E-03 Ec_ueg -0.1762866E-03 Delta_ex -0.8588676E-03 Delta_ec 0.2561269E-03 Delta_et -0.1612153E-02 Pxc 0.4245707E+01 Qxc -0.3353290E+01 3,+1 29 3 -1 -1.809192 -0.788689 0.408830 Rho 0.1083824E+00 |GRAD(Rho)| 0.2203002E-15 GRAD(Rho)x -0.7166576E-16 GRAD(Rho)y 0.3184166E-16 GRAD(Rho)z 0.2058697E-15 Laplacian 0.4429608E+00 (-1/4)Del**2(Rho)) -0.1107402E+00 Diamond 0.6028089E+00 Metallicity 0.3832768E+01 Ellipticity 0.5262982E-01 Gb(Abramov) 0.1445671E+00 Vb(Abramov) -0.1783939E+00 Hb(Abramov) -0.3382685E-01 Ex_ueg -0.3816484E-01 Ec_ueg -0.5835568E-02 Delta_ex -0.4392362E-01 Delta_ec 0.1201535E-01 Delta_et -0.1514344E+00 Pxc 0.6540040E+01 Qxc -0.3655627E+01 3,-1 30 3 +1 -0.452902 -1.356985 0.368692 Rho 0.1366933E-01 |GRAD(Rho)| 0.9145509E-18 GRAD(Rho)x -0.1558541E-18 GRAD(Rho)y -0.2981556E-18 GRAD(Rho)z 0.8504211E-18 Laplacian 0.6397490E-01 (-1/4)Del**2(Rho)) -0.1599373E-01 Diamond 0.2775816E-02 Metallicity 0.8417484E+00 Ellipticity -0.1282807E+01 Gb(Abramov) 0.1290627E-01 Vb(Abramov) -0.9818806E-02 Hb(Abramov) 0.3087460E-02 Ex_ueg -0.2413875E-02 Ec_ueg -0.5371693E-03 Delta_ex -0.3184793E-02 Delta_ec 0.7048174E-03 Delta_et -0.5544175E-02 Pxc 0.4493695E+01 Qxc -0.4518607E+01 3,+1 31 3 -1 -0.493691 -0.208383 1.362479 Rho 0.1873572E+00 |GRAD(Rho)| 0.3177067E-16 GRAD(Rho)x 0.1064157E-16 GRAD(Rho)y 0.2989283E-16 GRAD(Rho)z 0.1597299E-17 Laplacian 0.6003044E+00 (-1/4)Del**2(Rho)) -0.1500761E+00 Diamond 0.1753467E+01 Metallicity 0.7041938E+01 Ellipticity 0.3476585E-01 Gb(Abramov) 0.2761885E+00 Vb(Abramov) -0.4023009E+00 Hb(Abramov) -0.1261124E+00 Ex_ueg -0.7917939E-01 Ec_ueg -0.1087644E-01 Delta_ex -0.6936186E-01 Delta_ec 0.1655934E-01 Delta_et -0.2331907E+00 Pxc 0.7279899E+01 Qxc -0.4188684E+01 3,-1 32 3 +1 1.242400 0.604173 0.229489 Rho 0.1360978E-01 |GRAD(Rho)| 0.1284337E-16 GRAD(Rho)x -0.2331035E-17 GRAD(Rho)y -0.1254964E-16 GRAD(Rho)z -0.1423015E-17 Laplacian 0.6402311E-01 (-1/4)Del**2(Rho)) -0.1600578E-01 Diamond 0.2794838E-02 Metallicity 0.8350165E+00 Ellipticity -0.1288034E+01 Gb(Abramov) 0.1289803E-01 Vb(Abramov) -0.9790289E-02 Hb(Abramov) 0.3107745E-02 Ex_ueg -0.2399864E-02 Ec_ueg -0.5343830E-03 Delta_ex -0.3191615E-02 Delta_ec 0.7200043E-03 Delta_et -0.5645721E-02 Pxc 0.4490907E+01 Qxc -0.4432773E+01 3,+1 33 3 -1 0.453541 -0.370303 1.044886 Rho 0.1785752E+00 |GRAD(Rho)| 0.4235513E-15 GRAD(Rho)x -0.1292333E-15 GRAD(Rho)y 0.2225250E-15 GRAD(Rho)z 0.3364180E-15 Laplacian 0.5093137E+00 (-1/4)Del**2(Rho)) -0.1273284E+00 Diamond 0.1411776E+01 Metallicity 0.7661779E+01 Ellipticity 0.3214982E-01 Gb(Abramov) 0.2474793E+00 Vb(Abramov) -0.3676302E+00 Hb(Abramov) -0.1201509E+00 Ex_ueg -0.7426996E-01 Ec_ueg -0.1029719E-01 Delta_ex -0.5821799E-01 Delta_ec 0.1432213E-01 Delta_et -0.2005927E+00 Pxc 0.7212641E+01 Qxc -0.4064897E+01 3,-1 34 3 -1 0.279710 -0.135535 2.069471 Rho 0.2304319E+00 |GRAD(Rho)| 0.5547295E-12 GRAD(Rho)x -0.1839258E-12 GRAD(Rho)y -0.1735195E-13 GRAD(Rho)z -0.5230631E-12 Laplacian 0.1046795E+01 (-1/4)Del**2(Rho)) -0.2616989E+00 Diamond 0.3646912E+01 Metallicity 0.5701497E+01 Ellipticity 0.1573226E-01 Gb(Abramov) 0.4231451E+00 Vb(Abramov) -0.5845913E+00 Hb(Abramov) -0.1614462E+00 Ex_ueg -0.1043378E+00 Ec_ueg -0.1378020E-01 Delta_ex -0.1258238E+00 Delta_ec 0.2462251E-01 Delta_et -0.3456319E+00 Pxc 0.7571573E+01 Qxc -0.5110113E+01 3,-1 35 3 -1 0.877133 -1.914581 0.123833 Rho 0.6249613E-01 |GRAD(Rho)| 0.2118231E-15 GRAD(Rho)x -0.6731159E-17 GRAD(Rho)y -0.2104521E-15 GRAD(Rho)z -0.2310028E-16 Laplacian 0.2535946E+00 (-1/4)Del**2(Rho)) -0.6339864E-01 Diamond 0.1722087E+00 Metallicity 0.2674412E+01 Ellipticity 0.2167774E-01 Gb(Abramov) 0.7052478E-01 Vb(Abramov) -0.7765092E-01 Hb(Abramov) -0.7126139E-02 Ex_ueg -0.1831706E-01 Ec_ueg -0.3116444E-02 Delta_ex -0.2202955E-01 Delta_ec 0.7435155E-02 Delta_et -0.8296055E-01 Pxc 0.5877554E+01 Qxc -0.2962891E+01 3,-1 36 3 +1 1.687550 -1.571150 -0.215953 Rho 0.3595652E-01 |GRAD(Rho)| 0.3176136E-15 GRAD(Rho)x 0.1836685E-15 GRAD(Rho)y -0.1866718E-15 GRAD(Rho)z -0.1797162E-15 Laplacian 0.1617300E+00 (-1/4)Del**2(Rho)) -0.4043249E-01 Diamond 0.3768021E-01 Metallicity 0.1668984E+01 Ellipticity -0.1174488E+02 Gb(Abramov) 0.3820186E-01 Vb(Abramov) -0.3597122E-01 Hb(Abramov) 0.2230635E-02 Ex_ueg -0.8765068E-02 Ec_ueg -0.1654750E-02 Delta_ex -0.1128170E-01 Delta_ec 0.3075602E-02 Delta_et -0.2961197E-01 Pxc 0.5296914E+01 Qxc -0.3668127E+01 3,+1 37 3 -1 1.961859 -0.659767 0.022180 Rho 0.6362277E-01 |GRAD(Rho)| 0.3103872E-13 GRAD(Rho)x 0.2579966E-13 GRAD(Rho)y -0.4341699E-14 GRAD(Rho)z -0.1670116E-13 Laplacian 0.2582323E+00 (-1/4)Del**2(Rho)) -0.6455808E-01 Diamond 0.1795099E+00 Metallicity 0.2705766E+01 Ellipticity 0.2433173E-01 Gb(Abramov) 0.7215189E-01 Vb(Abramov) -0.7974571E-01 Hb(Abramov) -0.7593815E-02 Ex_ueg -0.1875866E-01 Ec_ueg -0.3180684E-02 Delta_ex -0.2253053E-01 Delta_ec 0.7561086E-02 Delta_et -0.8473783E-01 Pxc 0.5897682E+01 Qxc -0.2979800E+01 3,-1 38 3 -1 -3.118663 -1.675683 -0.319238 Rho 0.2415557E+00 |GRAD(Rho)| 0.9971554E-14 GRAD(Rho)x -0.9048643E-14 GRAD(Rho)y -0.4110481E-14 GRAD(Rho)z 0.8111052E-15 Laplacian 0.8603836E+00 (-1/4)Del**2(Rho)) -0.2150959E+00 Diamond 0.3078466E+01 Metallicity 0.7503832E+01 Ellipticity 0.2806728E-01 Gb(Abramov) 0.4124045E+00 Vb(Abramov) -0.6097131E+00 Hb(Abramov) -0.1973086E+00 Ex_ueg -0.1111070E+00 Ec_ueg -0.1454672E-01 Delta_ex -0.1041896E+00 Delta_ec 0.1908114E-01 Delta_et -0.2648578E+00 Pxc 0.7637942E+01 Qxc -0.5460345E+01 3,-1 39 3 -1 -0.153998 -2.803577 -0.203501 Rho 0.1543741E+00 |GRAD(Rho)| 0.1131886E-12 GRAD(Rho)x 0.4320741E-13 GRAD(Rho)y -0.8483543E-13 GRAD(Rho)z -0.6121877E-13 Laplacian 0.6336453E+00 (-1/4)Del**2(Rho)) -0.1584113E+00 Diamond 0.1331420E+01 Metallicity 0.4831231E+01 Ellipticity 0.3388980E-01 Gb(Abramov) 0.2331612E+00 Vb(Abramov) -0.3079110E+00 Hb(Abramov) -0.7474985E-01 Ex_ueg -0.6116239E-01 Ec_ueg -0.8724107E-02 Delta_ex -0.6855237E-01 Delta_ec 0.1600039E-01 Delta_et -0.2139268E+00 Pxc 0.7010733E+01 Qxc -0.4284418E+01 3,-1 40 3 -1 0.807325 -3.784252 -0.799465 Rho 0.2360048E+00 |GRAD(Rho)| 0.9066401E-15 GRAD(Rho)x 0.8901385E-15 GRAD(Rho)y 0.1097213E-15 GRAD(Rho)z -0.1327063E-15 Laplacian 0.8866106E+00 (-1/4)Del**2(Rho)) -0.2216527E+00 Diamond 0.3048320E+01 Metallicity 0.7005108E+01 Ellipticity 0.2329506E-01 Gb(Abramov) 0.4065519E+00 Vb(Abramov) -0.5914511E+00 Hb(Abramov) -0.1848992E+00 Ex_ueg -0.1077158E+00 Ec_ueg -0.1416337E-01 Delta_ex -0.1065182E+00 Delta_ec 0.1944373E-01 Delta_et -0.2681299E+00 Pxc 0.7605237E+01 Qxc -0.5478281E+01 3,-1 41 3 -1 1.024654 -3.433835 0.641552 Rho 0.2423688E+00 |GRAD(Rho)| 0.3223930E-14 GRAD(Rho)x 0.2210878E-14 GRAD(Rho)y -0.1262553E-14 GRAD(Rho)z 0.1977802E-14 Laplacian 0.8577261E+00 (-1/4)Del**2(Rho)) -0.2144315E+00 Diamond 0.3091620E+01 Metallicity 0.7569356E+01 Ellipticity 0.3774698E-02 Gb(Abramov) 0.4134725E+00 Vb(Abramov) -0.6125134E+00 Hb(Abramov) -0.1990409E+00 Ex_ueg -0.1116059E+00 Ec_ueg -0.1460301E-01 Delta_ex -0.1040127E+00 Delta_ec 0.1909914E-01 Delta_et -0.2655646E+00 Pxc 0.7642664E+01 Qxc -0.5445936E+01 3,-1 42 3 -1 1.601379 1.789684 -0.582886 Rho 0.1340687E+00 |GRAD(Rho)| 0.2212970E-13 GRAD(Rho)x -0.6453713E-16 GRAD(Rho)y -0.2212960E-13 GRAD(Rho)z -0.2362544E-16 Laplacian 0.5589717E+00 (-1/4)Del**2(Rho)) -0.1397429E+00 Diamond 0.1000295E+01 Metallicity 0.4329479E+01 Ellipticity 0.5128077E-02 Gb(Abramov) 0.1939976E+00 Vb(Abramov) -0.2482523E+00 Hb(Abramov) -0.5425470E-01 Ex_ueg -0.5067824E-01 Ec_ueg -0.7431619E-02 Delta_ex -0.5852733E-01 Delta_ec 0.1479342E-01 Delta_et -0.1940961E+00 Pxc 0.6819273E+01 Qxc -0.3956307E+01 3,-1 43 3 -1 3.706682 -0.416632 -1.083482 Rho 0.2360132E+00 |GRAD(Rho)| 0.1319012E-12 GRAD(Rho)x -0.9158028E-13 GRAD(Rho)y -0.9822614E-14 GRAD(Rho)z 0.9441655E-13 Laplacian 0.8864910E+00 (-1/4)Del**2(Rho)) -0.2216228E+00 Diamond 0.3048620E+01 Metallicity 0.7006469E+01 Ellipticity 0.2363070E-01 Gb(Abramov) 0.4065473E+00 Vb(Abramov) -0.5914719E+00 Hb(Abramov) -0.1849246E+00 Ex_ueg -0.1077209E+00 Ec_ueg -0.1416395E-01 Delta_ex -0.1065080E+00 Delta_ec 0.1944654E-01 Delta_et -0.2681937E+00 Pxc 0.7605287E+01 Qxc -0.5476963E+01 3,-1 44 3 -1 3.532220 -0.556088 0.398960 Rho 0.2425390E+00 |GRAD(Rho)| 0.6463357E-12 GRAD(Rho)x -0.3443480E-12 GRAD(Rho)y 0.3990419E-13 GRAD(Rho)z -0.5455108E-12 Laplacian 0.8580262E+00 (-1/4)Del**2(Rho)) -0.2145066E+00 Diamond 0.3095567E+01 Metallicity 0.7575571E+01 Ellipticity 0.4187878E-02 Gb(Abramov) 0.4138393E+00 Vb(Abramov) -0.6131721E+00 Hb(Abramov) -0.1993328E+00 Ex_ueg -0.1117105E+00 Ec_ueg -0.1461481E-01 Delta_ex -0.1040695E+00 Delta_ec 0.1910420E-01 Delta_et -0.2656521E+00 Pxc 0.7643651E+01 Qxc -0.5447467E+01 3,-1 45 3 -1 -3.441653 2.952830 -0.130935 Rho 0.2259908E+00 |GRAD(Rho)| 0.8950181E-11 GRAD(Rho)x -0.6496821E-11 GRAD(Rho)y 0.5351815E-11 GRAD(Rho)z -0.3042226E-11 Laplacian 0.7865083E+00 (-1/4)Del**2(Rho)) -0.1966271E+00 Diamond 0.2612077E+01 Metallicity 0.7346171E+01 Ellipticity 0.8085068E-02 Gb(Abramov) 0.3718274E+00 Vb(Abramov) -0.5470278E+00 Hb(Abramov) -0.1752003E+00 Ex_ueg -0.1016653E+00 Ec_ueg -0.1347607E-01 Delta_ex -0.9369222E-01 Delta_ec 0.1793646E-01 Delta_et -0.2488614E+00 Pxc 0.7544132E+01 Qxc -0.5223564E+01 3,-1 46 3 -1 0.172381 0.569069 1.297664 Rho 0.1872761E+00 |GRAD(Rho)| 0.7373161E-12 GRAD(Rho)x -0.1137334E-12 GRAD(Rho)y -0.6892214E-12 GRAD(Rho)z 0.2359525E-12 Laplacian 0.6019124E+00 (-1/4)Del**2(Rho)) -0.1504781E+00 Diamond 0.1756957E+01 Metallicity 0.7018059E+01 Ellipticity 0.3389051E-01 Gb(Abramov) 0.2763294E+00 Vb(Abramov) -0.4021808E+00 Hb(Abramov) -0.1258513E+00 Ex_ueg -0.7913370E-01 Ec_ueg -0.1087107E-01 Delta_ex -0.6953807E-01 Delta_ec 0.1660161E-01 Delta_et -0.2337613E+00 Pxc 0.7279291E+01 Qxc -0.4188634E+01 3,-1 47 3 -1 0.492817 1.882876 0.208037 Rho 0.1076023E+00 |GRAD(Rho)| 0.4180000E-15 GRAD(Rho)x -0.6146749E-16 GRAD(Rho)y -0.1498130E-15 GRAD(Rho)z 0.3853593E-15 Laplacian 0.4425606E+00 (-1/4)Del**2(Rho)) -0.1106401E+00 Diamond 0.5969587E+00 Metallicity 0.3790323E+01 Ellipticity 0.5813837E-01 Gb(Abramov) 0.1436537E+00 Vb(Abramov) -0.1766674E+00 Hb(Abramov) -0.3301361E-01 Ex_ueg -0.3779901E-01 Ec_ueg -0.5787828E-02 Delta_ex -0.4380790E-01 Delta_ec 0.1202176E-01 Delta_et -0.1513073E+00 Pxc 0.6530775E+01 Qxc -0.3644051E+01 3,-1 48 3 -1 0.649372 2.175705 -1.618250 Rho 0.2390453E+00 |GRAD(Rho)| 0.6513393E-13 GRAD(Rho)x 0.8337935E-14 GRAD(Rho)y 0.1562449E-13 GRAD(Rho)z 0.6268000E-13 Laplacian 0.8680246E+00 (-1/4)Del**2(Rho)) -0.2170061E+00 Diamond 0.3067437E+01 Metallicity 0.7309397E+01 Ellipticity 0.3043293E-01 Gb(Abramov) 0.4090348E+00 Vb(Abramov) -0.6010634E+00 Hb(Abramov) -0.1920286E+00 Ex_ueg -0.1095701E+00 Ec_ueg -0.1437314E-01 Delta_ex -0.1048311E+00 Delta_ec 0.1931436E-01 Delta_et -0.2680118E+00 Pxc 0.7623252E+01 Qxc -0.5427622E+01 3,-1 49 3 -1 1.167679 3.245134 -0.643441 Rho 0.2414544E+00 |GRAD(Rho)| 0.6095353E-08 GRAD(Rho)x 0.2592150E-08 GRAD(Rho)y 0.5502494E-08 GRAD(Rho)z 0.3957835E-09 Laplacian 0.8603419E+00 (-1/4)Del**2(Rho)) -0.2150855E+00 Diamond 0.3076712E+01 Metallicity 0.7498955E+01 Ellipticity 0.2808471E-01 Gb(Abramov) 0.4122097E+00 Vb(Abramov) -0.6093339E+00 Hb(Abramov) -0.1971242E+00 Ex_ueg -0.1110449E+00 Ec_ueg -0.1453971E-01 Delta_ex -0.1041729E+00 Delta_ec 0.1908210E-01 Delta_et -0.2648651E+00 Pxc 0.7637352E+01 Qxc -0.5459194E+01 3,-1 50 3 -1 2.714134 -1.428163 -0.658823 Rho 0.1437575E+00 |GRAD(Rho)| 0.9436059E-15 GRAD(Rho)x 0.4148767E-15 GRAD(Rho)y 0.8424251E-15 GRAD(Rho)z 0.9267896E-16 Laplacian 0.5477987E+00 (-1/4)Del**2(Rho)) -0.1369497E+00 Diamond 0.1071906E+01 Metallicity 0.4962607E+01 Ellipticity 0.5272845E-01 Gb(Abramov) 0.2045710E+00 Vb(Abramov) -0.2721924E+00 Hb(Abramov) -0.6762135E-01 Ex_ueg -0.5561935E-01 Ec_ueg -0.8045112E-02 Delta_ex -0.5839838E-01 Delta_ec 0.1436644E-01 Delta_et -0.1907844E+00 Pxc 0.6913434E+01 Qxc -0.4064917E+01 3,-1 51 3 -1 2.664520 0.451428 -0.452263 Rho 0.1540228E+00 |GRAD(Rho)| 0.2345763E-12 GRAD(Rho)x -0.6364419E-13 GRAD(Rho)y 0.2257519E-12 GRAD(Rho)z 0.3399860E-14 Laplacian 0.6339907E+00 (-1/4)Del**2(Rho)) -0.1584977E+00 Diamond 0.1328939E+01 Metallicity 0.4810298E+01 Ellipticity 0.3302596E-01 Gb(Abramov) 0.2327353E+00 Vb(Abramov) -0.3069729E+00 Hb(Abramov) -0.7423762E-01 Ex_ueg -0.6097687E-01 Ec_ueg -0.8701527E-02 Delta_ex -0.6855539E-01 Delta_ec 0.1602570E-01 Delta_et -0.2142171E+00 Pxc 0.7007605E+01 Qxc -0.4277841E+01 3,-1 52 3 -1 -2.741693 -0.208339 -0.397446 Rho 0.1179530E+00 |GRAD(Rho)| 0.1449421E-09 GRAD(Rho)x -0.5690563E-10 GRAD(Rho)y 0.1330778E-09 GRAD(Rho)z 0.7761789E-11 Laplacian 0.4857558E+00 (-1/4)Del**2(Rho)) -0.1214390E+00 Diamond 0.7460580E+00 Metallicity 0.4024483E+01 Ellipticity 0.2421691E-01 Gb(Abramov) 0.1624141E+00 Vb(Abramov) -0.2033893E+00 Hb(Abramov) -0.4097518E-01 Ex_ueg -0.4272319E-01 Ec_ueg -0.6424867E-02 Delta_ex -0.4933770E-01 Delta_ec 0.1326832E-01 Delta_et -0.1703634E+00 Pxc 0.6649661E+01 Qxc -0.3718458E+01 3,-1 53 3 -1 -1.897420 2.698491 -0.187134 Rho 0.1561230E+00 |GRAD(Rho)| 0.3694282E-15 GRAD(Rho)x -0.2407471E-15 GRAD(Rho)y -0.2675404E-15 GRAD(Rho)z 0.8330738E-16 Laplacian 0.6328626E+00 (-1/4)Del**2(Rho)) -0.1582156E+00 Diamond 0.1326440E+01 Metallicity 0.4928884E+01 Ellipticity 0.3310543E-01 Gb(Abramov) 0.2354482E+00 Vb(Abramov) -0.3126807E+00 Hb(Abramov) -0.7723254E-01 Ex_ueg -0.6208799E-01 Ec_ueg -0.8836620E-02 Delta_ex -0.6845577E-01 Delta_ec 0.1557393E-01 Delta_et -0.2076572E+00 Pxc 0.7026215E+01 Qxc -0.4395536E+01 3,-1 54 3 -1 -2.765819 2.456827 1.111657 Rho 0.2266985E+00 |GRAD(Rho)| 0.3132827E-15 GRAD(Rho)x -0.7561050E-16 GRAD(Rho)y -0.8802366E-16 GRAD(Rho)z -0.2909999E-15 Laplacian 0.8047597E+00 (-1/4)Del**2(Rho)) -0.2011899E+00 Diamond 0.2685081E+01 Metallicity 0.7217076E+01 Ellipticity 0.2075011E-02 Gb(Abramov) 0.3761271E+00 Vb(Abramov) -0.5510643E+00 Hb(Abramov) -0.1749372E+00 Ex_ueg -0.1020900E+00 Ec_ueg -0.1352447E-01 Delta_ex -0.9595732E-01 Delta_ec 0.1836002E-01 Delta_et -0.2548783E+00 Pxc 0.7548542E+01 Qxc -0.5226429E+01 3,-1 55 3 -1 -0.244800 2.694631 -0.596105 Rho 0.1182808E+00 |GRAD(Rho)| 0.4105307E-15 GRAD(Rho)x 0.4094761E-15 GRAD(Rho)y 0.2800630E-16 GRAD(Rho)z -0.8970079E-17 Laplacian 0.4856329E+00 (-1/4)Del**2(Rho)) -0.1214082E+00 Diamond 0.7481447E+00 Metallicity 0.4044163E+01 Ellipticity 0.2569130E-01 Gb(Abramov) 0.1627713E+00 Vb(Abramov) -0.2041343E+00 Hb(Abramov) -0.4136303E-01 Ex_ueg -0.4288156E-01 Ec_ueg -0.6445166E-02 Delta_ex -0.4935469E-01 Delta_ec 0.1325115E-01 Delta_et -0.1702192E+00 Pxc 0.6653290E+01 Qxc -0.3724560E+01 3,-1 56 3 -1 1.687042 -2.616583 -0.562426 Rho 0.1446950E+00 |GRAD(Rho)| 0.8938144E-16 GRAD(Rho)x 0.6293794E-16 GRAD(Rho)y 0.5746272E-16 GRAD(Rho)z -0.2694242E-16 Laplacian 0.5510792E+00 (-1/4)Del**2(Rho)) -0.1377698E+00 Diamond 0.1086542E+01 Metallicity 0.4986795E+01 Ellipticity 0.5296002E-01 Gb(Abramov) 0.2063515E+00 Vb(Abramov) -0.2749332E+00 Hb(Abramov) -0.6858169E-01 Ex_ueg -0.5610346E-01 Ec_ueg -0.8104785E-02 Delta_ex -0.5883864E-01 Delta_ec 0.1442526E-01 Delta_et -0.1917443E+00 Pxc 0.6922264E+01 Qxc -0.4078862E+01 3,-1 57 3 -1 -2.950679 1.465527 -0.105230 Rho 0.1563045E+00 |GRAD(Rho)| 0.1527522E-15 GRAD(Rho)x 0.2033557E-16 GRAD(Rho)y -0.1507312E-15 GRAD(Rho)z -0.1413529E-16 Laplacian 0.6368583E+00 (-1/4)Del**2(Rho)) -0.1592146E+00 Diamond 0.1335540E+01 Metallicity 0.4907451E+01 Ellipticity 0.3120356E-01 Gb(Abramov) 0.2363660E+00 Vb(Abramov) -0.3135175E+00 Hb(Abramov) -0.7715143E-01 Ex_ueg -0.6218423E-01 Ec_ueg -0.8848304E-02 Delta_ex -0.6889710E-01 Delta_ec 0.1564846E-01 Delta_et -0.2086337E+00 Pxc 0.7027813E+01 Qxc -0.4402804E+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 54 41 39 40 35 56 42 51 49 55 48 47 29 31 26 52 38 27 45 53 57 44 37 50 43 33 34 46 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 1.739629 1.740396 1.900779 1.749532 2.273937 1.938898 1.954658 1.901262 1.742252 2.006164 1.746463 2.046519 2.045006 1.586924 1.956486 2.006627 1.742099 1.746513 1.740806 1.872995 1.871763 1.740117 2.266426 1.941448 1.749549 1.612403 1.496895 1.586659 1.739670 1.740477 1.901282 1.749539 2.275114 1.939612 1.955198 1.901756 1.742294 2.006922 1.746470 2.047889 2.046371 1.587351 1.957043 2.007359 1.742135 1.746520 1.740868 1.873426 1.872190 1.740197 2.267615 1.942175 1.749564 1.612416 1.496906 1.587101 21 21 23 20 27 23 23 23 23 25 20 25 24 20 23 24 21 20 21 23 23 21 27 23 21 21 22 20 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 O W O W O O O W O Mo O W O O P O O O O O O O O O O -0.7569 2.3864 -0.9982 2.3470 -0.7913 -0.9439 -0.7862 2.3451 -0.7523 2.2510 -0.7906 2.3872 -0.9982 -0.7992 1.9061 -0.9808 -0.9809 -1.0637 -0.7860 -0.7785 -1.0056 -0.7789 -0.8848 -0.7988 -0.9480 1.9770 2.1081 1.9282 2.1153 1.9661 1.8956 1.9664 2.1157 1.9765 1.9483 1.9661 2.1084 1.9286 1.9618 2.5979 1.9382 1.9378 1.8889 1.9664 1.9644 1.9391 1.9643 1.9115 1.9618 1.8945 4.7477 6.1093 5.0387 6.1407 4.7893 5.0096 4.7840 6.1418 4.7439 6.1389 4.7886 6.1088 5.0382 4.8032 7.6604 5.0136 5.0144 5.1376 4.7838 4.7788 5.0319 4.7793 4.9344 4.8027 5.0152 0.0322 3.3692 0.0313 3.3701 0.0358 0.0387 0.0358 3.3704 0.0320 3.6618 0.0359 3.3686 0.0314 0.0343 0.8355 0.0290 0.0287 0.0372 0.0359 0.0353 0.0345 0.0352 0.0390 0.0343 0.0384 0.0000 14.0269 0.0000 14.0270 0.0000 0.0000 0.0000 14.0270 0.0000 0.0000 0.0000 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 17 18 19 20 21 22 23 24 25 O W O W O O O W O Mo O W O O P O O O O O O O O O O -1.030288 2.434404 -0.975359 2.458732 -0.833043 -0.982532 -0.821624 2.458905 -1.032682 3.092141 -0.832076 2.435541 -0.974784 -0.847497 1.991109 -1.122300 -1.123809 -1.046903 -0.821389 -0.837058 -0.962215 -0.836967 -0.956037 -0.847182 -0.987086 -0.802136 1.928924 -0.747511 1.954173 -0.717262 -0.812537 -0.693895 1.955519 -0.804764 2.309864 -0.716601 1.929508 -0.749446 -0.743816 1.632013 -0.887193 -0.886395 -0.790296 -0.693228 -0.729473 -0.770656 -0.729346 -0.879113 -0.743517 -0.812813 -0.796980 2.058225 -0.855911 2.059426 -0.731616 -0.883487 -0.675426 2.056633 -0.801014 2.388474 -0.734352 2.066707 -0.860508 -0.747492 1.665893 -0.956326 -0.955640 -0.850671 -0.671478 -0.734370 -0.836444 -0.732736 -0.831230 -0.750856 -0.888819 -2.22009846 2.38997240 -0.74284739 3.34553845 -21.76291203 20.50823461 1.71960343 -17.68742992 1.62123405 39.45034194 -178.5431 196.0909 -34.5055 -188.8697 -12.8319 -218.6593 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 Mar18-2024 04:28:44 Nodes: 1 Procs: 1 0 Mar18-2024 04:28:45 Nodes: 1 Procs: 1 Mar18-2024 04:28:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 04:28:47 Nodes: 1 Procs: 1 Mar18-2024 04:28:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 04:28:49 Nodes: 1 Procs: 1 Mar18-2024 04:28:49 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 04:28:50 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -7.04618030 -7.44142834 -7.76974549 -7.90196011 -7.96653550 -7.98875601 -8.01443844 -8.01967791 -8.02593996 -8.02905525 -8.03083223 -8.03197090 -8.03352729 -8.03415319 -8.03461792 -8.03493684 -8.03501196 -8.03509334 -8.03517395 -8.03522866 -8.03528170 -8.03531622 -8.03536873 -8.03540264 -8.03544883 -8.03549602 -8.03552133 -8.03554643 -8.03556596 -8.03558127 GEOMETRY CONVERGED