ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 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 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:10 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 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 05:45:10 Nodes: 1 Procs: 1 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:11 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 05:45:10 Nodes: 1 Procs: 1 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Mar27-2024 05:45:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:14 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) 0.43 0.05 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 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 05:45:10 Nodes: 1 Procs: 1 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Mar27-2024 05:45:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 05:45:14 Nodes: 1 Procs: 1 Mar27-2024 05:45:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar27-2024 05:45:15 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1078.362361 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0.6873842E-16 Laplacian 0.6252173E+00 (-1/4)Del**2(Rho)) -0.1563043E+00 Diamond 0.1223823E+01 Metallicity 0.4542803E+01 Ellipticity 0.2155565E-01 Gb(Abramov) 0.2225462E+00 Vb(Abramov) -0.2887880E+00 Hb(Abramov) -0.6624186E-01 Ex_ueg -0.5760300E-01 Ec_ueg -0.8289160E-02 Delta_ex -0.6668484E-01 Delta_ec 0.1558674E-01 Delta_et -0.2062511E+00 Pxc 0.6949196E+01 Qxc -0.4278305E+01 3,-1 28 3 +1 -0.785024 1.266455 0.309509 Rho 0.1209167E-01 |GRAD(Rho)| 0.2520188E-16 GRAD(Rho)x 0.2163816E-16 GRAD(Rho)y 0.1019754E-16 GRAD(Rho)z 0.7933152E-17 Laplacian 0.4919211E-01 (-1/4)Del**2(Rho)) -0.1229803E-01 Diamond 0.2333587E-02 Metallicity 0.8923352E+00 Ellipticity -0.1750025E+01 Gb(Abramov) 0.1002768E-01 Vb(Abramov) -0.7757329E-02 Hb(Abramov) 0.2270349E-02 Ex_ueg -0.2049745E-02 Ec_ueg -0.4638023E-03 Delta_ex -0.2520636E-02 Delta_ec 0.8130671E-03 Delta_et -0.5974408E-02 Pxc 0.4419438E+01 Qxc -0.3100157E+01 3,+1 29 3 +1 -0.666361 -1.015234 0.417971 Rho 0.1303359E-01 |GRAD(Rho)| 0.1361100E-16 GRAD(Rho)x 0.9339597E-17 GRAD(Rho)y 0.3235825E-17 GRAD(Rho)z -0.9357385E-17 Laplacian 0.5879690E-01 (-1/4)Del**2(Rho)) -0.1469922E-01 Diamond 0.2864975E-02 Metallicity 0.8459908E+00 Ellipticity -0.1488949E+01 Gb(Abramov) 0.1187205E-01 Vb(Abramov) -0.9044878E-02 Hb(Abramov) 0.2827173E-02 Ex_ueg -0.2265360E-02 Ec_ueg -0.5074911E-03 Delta_ex -0.3012538E-02 Delta_ec 0.8676752E-03 Delta_et -0.6561796E-02 Pxc 0.4463843E+01 Qxc -0.3471965E+01 3,+1 30 3 -1 0.745442 -1.428752 -0.329421 Rho 0.8330217E-01 |GRAD(Rho)| 0.2154631E-15 GRAD(Rho)x 0.5957394E-17 GRAD(Rho)y -0.1985174E-15 GRAD(Rho)z -0.8354455E-16 Laplacian 0.3381637E+00 (-1/4)Del**2(Rho)) -0.8454094E-01 Diamond 0.3321110E+00 Metallicity 0.3237775E+01 Ellipticity 0.6205952E-01 Gb(Abramov) 0.1019814E+00 Vb(Abramov) -0.1194218E+00 Hb(Abramov) -0.1744044E-01 Ex_ueg -0.2686953E-01 Ec_ueg -0.4325201E-02 Delta_ex -0.3148656E-01 Delta_ec 0.9606064E-02 Delta_et -0.1146741E+00 Pxc 0.6212320E+01 Qxc -0.3277780E+01 3,-1 31 3 -1 0.354888 -0.083889 0.808633 Rho 0.1822658E+00 |GRAD(Rho)| 0.2348171E-14 GRAD(Rho)x -0.1207820E-14 GRAD(Rho)y 0.1144115E-14 GRAD(Rho)z 0.1657129E-14 Laplacian 0.5425451E+00 (-1/4)Del**2(Rho)) -0.1356363E+00 Diamond 0.1527819E+01 Metallicity 0.7441936E+01 Ellipticity 0.2662556E-01 Gb(Abramov) 0.2586569E+00 Vb(Abramov) -0.3816776E+00 Hb(Abramov) -0.1230207E+00 Ex_ueg -0.7632356E-01 Ec_ueg -0.1054008E-01 Delta_ex -0.6222402E-01 Delta_ec 0.1499533E-01 Delta_et -0.2101616E+00 Pxc 0.7241266E+01 Qxc -0.4149560E+01 3,-1 32 3 -1 0.281173 -0.102488 1.836320 Rho 0.1915421E+00 |GRAD(Rho)| 0.5960890E-15 GRAD(Rho)x 0.1158000E-15 GRAD(Rho)y -0.1889525E-15 GRAD(Rho)z 0.5533619E-15 Laplacian 0.5577197E+00 (-1/4)Del**2(Rho)) -0.1394299E+00 Diamond 0.1738133E+01 Metallicity 0.7863892E+01 Ellipticity 0.9678495E-01 Gb(Abramov) 0.2756969E+00 Vb(Abramov) -0.4119639E+00 Hb(Abramov) -0.1362670E+00 Ex_ueg -0.8154626E-01 Ec_ueg -0.1115401E-01 Delta_ex -0.6526253E-01 Delta_ec 0.1613749E-01 Delta_et -0.2302949E+00 Pxc 0.7310933E+01 Qxc -0.4044156E+01 3,-1 33 3 -1 -0.547812 0.162425 1.265804 Rho 0.2161646E+00 |GRAD(Rho)| 0.4677109E-15 GRAD(Rho)x -0.4402079E-15 GRAD(Rho)y -0.3591040E-16 GRAD(Rho)z -0.1538862E-15 Laplacian 0.8631845E+00 (-1/4)Del**2(Rho)) -0.2157961E+00 Diamond 0.2924872E+01 Metallicity 0.6215611E+01 Ellipticity 0.1539140E-01 Gb(Abramov) 0.3674149E+00 Vb(Abramov) -0.5190336E+00 Hb(Abramov) -0.1516187E+00 Ex_ueg -0.9581448E-01 Ec_ueg -0.1280702E-01 Delta_ex -0.1029224E+00 Delta_ec 0.2220079E-01 Delta_et -0.3158154E+00 Pxc 0.7481401E+01 Qxc -0.4635979E+01 3,-1 34 3 +1 1.650464 -0.456677 1.366479 Rho 0.1284759E-01 |GRAD(Rho)| 0.5537143E-13 GRAD(Rho)x 0.4525503E-13 GRAD(Rho)y 0.1856561E-14 GRAD(Rho)z -0.3185169E-13 Laplacian 0.5450585E-01 (-1/4)Del**2(Rho)) -0.1362646E-01 Diamond 0.2307350E-02 Metallicity 0.8909903E+00 Ellipticity -0.1417905E+01 Gb(Abramov) 0.1110781E-01 Vb(Abramov) -0.8589168E-02 Hb(Abramov) 0.2518646E-02 Ex_ueg -0.2222358E-02 Ec_ueg -0.4988368E-03 Delta_ex -0.2703961E-02 Delta_ec 0.6645615E-03 Delta_et -0.5098439E-02 Pxc 0.4455080E+01 Qxc -0.4068790E+01 3,+1 35 3 -1 1.960291 1.780124 -0.519019 Rho 0.1241409E+00 |GRAD(Rho)| 0.3392923E-12 GRAD(Rho)x -0.2712568E-12 GRAD(Rho)y 0.1808983E-12 GRAD(Rho)z -0.9388739E-13 Laplacian 0.5012939E+00 (-1/4)Del**2(Rho)) -0.1253235E+00 Diamond 0.8193950E+00 Metallicity 0.4246642E+01 Ellipticity 0.1323712E-01 Gb(Abramov) 0.1722497E+00 Vb(Abramov) -0.2191758E+00 Hb(Abramov) -0.4692617E-01 Ex_ueg -0.4573742E-01 Ec_ueg -0.6809346E-02 Delta_ex -0.5154734E-01 Delta_ec 0.1354595E-01 Delta_et -0.1755267E+00 Pxc 0.6716860E+01 Qxc -0.3805369E+01 3,-1 36 3 -1 4.228449 -0.388446 -0.065321 Rho 0.2442747E+00 |GRAD(Rho)| 0.6984455E-08 GRAD(Rho)x 0.6886753E-08 GRAD(Rho)y -0.1405770E-09 GRAD(Rho)z -0.1155631E-08 Laplacian 0.8887856E+00 (-1/4)Del**2(Rho)) -0.2221964E+00 Diamond 0.3196358E+01 Metallicity 0.7400827E+01 Ellipticity 0.1129892E-01 Gb(Abramov) 0.4222038E+00 Vb(Abramov) -0.6222112E+00 Hb(Abramov) -0.2000074E+00 Ex_ueg -0.1127776E+00 Ec_ueg -0.1473511E-01 Delta_ex -0.1078046E+00 Delta_ec 0.1939614E-01 Delta_et -0.2682110E+00 Pxc 0.7653668E+01 Qxc -0.5558043E+01 3,-1 37 3 -1 -3.184761 2.557970 -0.710880 Rho 0.2305068E+00 |GRAD(Rho)| 0.5184840E-15 GRAD(Rho)x -0.5020940E-15 GRAD(Rho)y 0.1284780E-15 GRAD(Rho)z 0.1485357E-16 Laplacian 0.8221494E+00 (-1/4)Del**2(Rho)) -0.2055373E+00 Diamond 0.2781632E+01 Metallicity 0.7263321E+01 Ellipticity 0.1412909E-01 Gb(Abramov) 0.3858389E+00 Vb(Abramov) -0.5661404E+00 Hb(Abramov) -0.1803015E+00 Ex_ueg -0.1043831E+00 Ec_ueg -0.1378534E-01 Delta_ex -0.9835932E-01 Delta_ec 0.1849660E-01 Delta_et -0.2562982E+00 Pxc 0.7572032E+01 Qxc -0.5317697E+01 3,-1 38 3 -1 -0.230770 -2.357898 -0.454255 Rho 0.1427764E+00 |GRAD(Rho)| 0.4618416E-09 GRAD(Rho)x -0.4341829E-09 GRAD(Rho)y 0.4482059E-10 GRAD(Rho)z 0.1509106E-09 Laplacian 0.6077782E+00 (-1/4)Del**2(Rho)) -0.1519445E+00 Diamond 0.1169213E+01 Metallicity 0.4422102E+01 Ellipticity 0.2192605E-01 Gb(Abramov) 0.2132821E+00 Vb(Abramov) -0.2746196E+00 Hb(Abramov) -0.6133752E-01 Ex_ueg -0.5511378E-01 Ec_ueg -0.7982714E-02 Delta_ex -0.6457498E-01 Delta_ec 0.1577003E-01 Delta_et -0.2087949E+00 Pxc 0.6904141E+01 Qxc -0.4094790E+01 3,-1 39 3 -1 1.104188 2.028432 -1.666691 Rho 0.2404046E+00 |GRAD(Rho)| 0.2199653E-13 GRAD(Rho)x -0.1060262E-14 GRAD(Rho)y 0.5963817E-14 GRAD(Rho)z 0.2114606E-13 Laplacian 0.8907827E+00 (-1/4)Del**2(Rho)) -0.2226957E+00 Diamond 0.3144837E+01 Metallicity 0.7190284E+01 Ellipticity 0.3066303E-01 Gb(Abramov) 0.4153380E+00 Vb(Abramov) -0.6079803E+00 Hb(Abramov) -0.1926423E+00 Ex_ueg -0.1104016E+00 Ec_ueg -0.1446709E-01 Delta_ex -0.1076083E+00 Delta_ec 0.1955451E-01 Delta_et -0.2703759E+00 Pxc 0.7631226E+01 Qxc -0.5502989E+01 3,-1 40 3 -1 0.824692 1.913993 0.295557 Rho 0.8537944E-01 |GRAD(Rho)| 0.5321923E-16 GRAD(Rho)x -0.9529968E-17 GRAD(Rho)y 0.2639693E-16 GRAD(Rho)z -0.4521801E-16 Laplacian 0.3313292E+00 (-1/4)Del**2(Rho)) -0.8283230E-01 Diamond 0.3327530E+00 Metallicity 0.3443042E+01 Ellipticity 0.6607170E-02 Gb(Abramov) 0.1027540E+00 Vb(Abramov) -0.1226758E+00 Hb(Abramov) -0.1992174E-01 Ex_ueg -0.2776661E-01 Ec_ueg -0.4448260E-02 Delta_ex -0.3097187E-01 Delta_ec 0.9269062E-02 Delta_et -0.1111510E+00 Pxc 0.6242127E+01 Qxc -0.3341424E+01 3,-1 41 3 -1 1.286713 3.171546 -0.698229 Rho 0.2481654E+00 |GRAD(Rho)| 0.2101423E-14 GRAD(Rho)x -0.9336336E-15 GRAD(Rho)y 0.1875561E-14 GRAD(Rho)z -0.1630233E-15 Laplacian 0.8795559E+00 (-1/4)Del**2(Rho)) -0.2198890E+00 Diamond 0.3254824E+01 Metallicity 0.7678066E+01 Ellipticity 0.1595730E-01 Gb(Abramov) 0.4279797E+00 Vb(Abramov) -0.6360704E+00 Hb(Abramov) -0.2080907E+00 Ex_ueg -0.1151790E+00 Ec_ueg -0.1500539E-01 Delta_ex -0.1072854E+00 Delta_ec 0.1938441E-01 Delta_et -0.2694529E+00 Pxc 0.7675844E+01 Qxc -0.5534621E+01 3,-1 42 3 +1 1.946681 -0.878654 -0.215481 Rho 0.3090031E-01 |GRAD(Rho)| 0.6158642E-16 GRAD(Rho)x -0.3017139E-16 GRAD(Rho)y 0.4536986E-16 GRAD(Rho)z 0.2870801E-16 Laplacian 0.1221825E+00 (-1/4)Del**2(Rho)) -0.3054562E-01 Diamond 0.1768090E-01 Metallicity 0.1716099E+01 Ellipticity -0.2365875E+01 Gb(Abramov) 0.2910030E-01 Vb(Abramov) -0.2765497E-01 Hb(Abramov) 0.1445323E-02 Ex_ueg -0.7161470E-02 Ec_ueg -0.1390139E-02 Delta_ex -0.7740315E-02 Delta_ec 0.1530052E-02 Delta_et -0.1424547E-01 Pxc 0.5151621E+01 Qxc -0.5058859E+01 3,+1 43 3 -1 2.050607 -0.641835 2.270367 Rho 0.4495117E-01 |GRAD(Rho)| 0.1480573E-15 GRAD(Rho)x 0.1261733E-15 GRAD(Rho)y -0.8841569E-18 GRAD(Rho)z -0.7746284E-16 Laplacian 0.1227091E+00 (-1/4)Del**2(Rho)) -0.3067728E-01 Diamond 0.8438765E-01 Metallicity 0.3191326E+01 Ellipticity 0.3272123E-01 Gb(Abramov) 0.3676839E-01 Vb(Abramov) -0.4285950E-01 Hb(Abramov) -0.6091109E-02 Ex_ueg -0.1180428E-01 Ec_ueg -0.2137754E-02 Delta_ex -0.1135258E-01 Delta_ec 0.6369673E-02 Delta_et -0.6584873E-01 Pxc 0.5521815E+01 Qxc -0.1782286E+01 3,-1 44 3 -1 2.005381 -0.420703 0.086982 Rho 0.3686087E-01 |GRAD(Rho)| 0.5128328E-16 GRAD(Rho)x 0.5127239E-16 GRAD(Rho)y -0.6482648E-18 GRAD(Rho)z 0.8347659E-18 Laplacian 0.1425142E+00 (-1/4)Del**2(Rho)) -0.3562855E-01 Diamond 0.4488659E-01 Metallicity 0.1974078E+01 Ellipticity 0.1308059E+00 Gb(Abramov) 0.3547462E-01 Vb(Abramov) -0.3532070E-01 Hb(Abramov) 0.1539278E-03 Ex_ueg -0.9060228E-02 Ec_ueg -0.1702634E-02 Delta_ex -0.1068921E-01 Delta_ec 0.3926705E-02 Delta_et -0.3814946E-01 Pxc 0.5321302E+01 Qxc -0.2722184E+01 3,-1 45 3 +1 1.377674 0.780552 -0.206698 Rho 0.1735658E-01 |GRAD(Rho)| 0.2368266E-16 GRAD(Rho)x -0.1988940E-16 GRAD(Rho)y -0.1285614E-16 GRAD(Rho)z 0.1835927E-20 Laplacian 0.6275185E-01 (-1/4)Del**2(Rho)) -0.1568796E-01 Diamond 0.3932060E-02 Metallicity 0.1277694E+01 Ellipticity -0.1859653E+01 Gb(Abramov) 0.1379938E-01 Vb(Abramov) -0.1191079E-01 Hb(Abramov) 0.1888584E-02 Ex_ueg -0.3318975E-02 Ec_ueg -0.7121703E-03 Delta_ex -0.3361235E-02 Delta_ec 0.7372535E-03 Delta_et -0.6084335E-02 Pxc 0.4660366E+01 Qxc -0.4559131E+01 3,+1 46 3 -1 1.726497 -2.097537 -0.836879 Rho 0.1229734E+00 |GRAD(Rho)| 0.1612320E-12 GRAD(Rho)x 0.6437665E-13 GRAD(Rho)y -0.1298973E-12 GRAD(Rho)z -0.7055560E-13 Laplacian 0.4797357E+00 (-1/4)Del**2(Rho)) -0.1199339E+00 Diamond 0.7752829E+00 Metallicity 0.4368136E+01 Ellipticity 0.4261332E-01 Gb(Abramov) 0.1672706E+00 Vb(Abramov) -0.2146072E+00 Hb(Abramov) -0.4733664E-01 Ex_ueg -0.4516476E-01 Ec_ueg -0.6736598E-02 Delta_ex -0.4921927E-01 Delta_ec 0.1299167E-01 Delta_et -0.1680682E+00 Pxc 0.6704387E+01 Qxc -0.3788524E+01 3,-1 47 3 -1 3.185753 -0.528876 1.024587 Rho 0.2259098E+00 |GRAD(Rho)| 0.1121562E-13 GRAD(Rho)x 0.1674089E-14 GRAD(Rho)y 0.1136922E-14 GRAD(Rho)z -0.1103154E-13 Laplacian 0.8235170E+00 (-1/4)Del**2(Rho)) -0.2058793E+00 Diamond 0.2713623E+01 Metallicity 0.7011844E+01 Ellipticity 0.2134260E-01 Gb(Abramov) 0.3778517E+00 Vb(Abramov) -0.5498242E+00 Hb(Abramov) -0.1719725E+00 Ex_ueg -0.1016167E+00 Ec_ueg -0.1347054E-01 Delta_ex -0.9797528E-01 Delta_ec 0.1857443E-01 Delta_et -0.2568702E+00 Pxc 0.7543626E+01 Qxc -0.5274740E+01 3,-1 48 3 -1 -3.119046 -0.535387 -0.179289 Rho 0.1321714E+00 |GRAD(Rho)| 0.6146190E-15 GRAD(Rho)x 0.1791509E-15 GRAD(Rho)y -0.5673359E-15 GRAD(Rho)z 0.1542447E-15 Laplacian 0.5147840E+00 (-1/4)Del**2(Rho)) -0.1286960E+00 Diamond 0.9009762E+00 Metallicity 0.4590750E+01 Ellipticity 0.3916942E-01 Gb(Abramov) 0.1842659E+00 Vb(Abramov) -0.2398357E+00 Hb(Abramov) -0.5556987E-01 Ex_ueg -0.4972424E-01 Ec_ueg -0.7312189E-02 Delta_ex -0.5366147E-01 Delta_ec 0.1357352E-01 Delta_et -0.1774977E+00 Pxc 0.6800186E+01 Qxc -0.3953393E+01 3,-1 49 3 +1 -2.306041 0.652640 0.366506 Rho 0.2284970E-01 |GRAD(Rho)| 0.1374491E-15 GRAD(Rho)x -0.3428946E-16 GRAD(Rho)y 0.1237357E-15 GRAD(Rho)z -0.4905068E-16 Laplacian 0.8908777E-01 (-1/4)Del**2(Rho)) -0.2227194E-01 Diamond 0.9293925E-02 Metallicity 0.1423189E+01 Ellipticity -0.2325621E+01 Gb(Abramov) 0.2013082E-01 Vb(Abramov) -0.1798971E-01 Hb(Abramov) 0.2141119E-02 Ex_ueg -0.4788788E-02 Ec_ueg -0.9810711E-03 Delta_ex -0.5287038E-02 Delta_ec 0.1292841E-02 Delta_et -0.1122614E-01 Pxc 0.4881183E+01 Qxc -0.4089474E+01 3,+1 50 3 -1 -3.066368 1.099570 -0.286111 Rho 0.1420110E+00 |GRAD(Rho)| 0.3143744E-15 GRAD(Rho)x -0.1048695E-15 GRAD(Rho)y -0.2918130E-15 GRAD(Rho)z -0.5175710E-16 Laplacian 0.5549552E+00 (-1/4)Del**2(Rho)) -0.1387388E+00 Diamond 0.1050962E+01 Metallicity 0.4799823E+01 Ellipticity 0.3279555E-01 Gb(Abramov) 0.2034795E+00 Vb(Abramov) -0.2682202E+00 Hb(Abramov) -0.6474069E-01 Ex_ueg -0.5472021E-01 Ec_ueg -0.7934081E-02 Delta_ex -0.5878091E-01 Delta_ec 0.1423154E-01 Delta_et -0.1878797E+00 Pxc 0.6896855E+01 Qxc -0.4130328E+01 3,-1 51 3 -1 0.014148 2.277069 -0.746512 Rho 0.1310802E+00 |GRAD(Rho)| 0.9397546E-16 GRAD(Rho)x -0.9169640E-16 GRAD(Rho)y -0.1991163E-16 GRAD(Rho)z 0.5165736E-17 Laplacian 0.5489960E+00 (-1/4)Del**2(Rho)) -0.1372490E+00 Diamond 0.9587143E+00 Metallicity 0.4245599E+01 Ellipticity 0.2066130E-01 Gb(Abramov) 0.1886167E+00 Vb(Abramov) -0.2399844E+00 Hb(Abramov) -0.5136770E-01 Ex_ueg -0.4917764E-01 Ec_ueg -0.7243610E-02 Delta_ex -0.5720152E-01 Delta_ec 0.1466147E-01 Delta_et -0.1917616E+00 Pxc 0.6789107E+01 Qxc -0.3901486E+01 3,-1 52 3 -1 2.925390 -1.137909 -0.438179 Rho 0.1645686E+00 |GRAD(Rho)| 0.3713972E-15 GRAD(Rho)x 0.2341064E-15 GRAD(Rho)y 0.2543267E-15 GRAD(Rho)z 0.1358234E-15 Laplacian 0.6347748E+00 (-1/4)Del**2(Rho)) -0.1586937E+00 Diamond 0.1444592E+01 Metallicity 0.5365025E+01 Ellipticity 0.5130909E-01 Gb(Abramov) 0.2476951E+00 Vb(Abramov) -0.3366964E+00 Hb(Abramov) -0.8900137E-01 Ex_ueg -0.6660615E-01 Ec_ueg -0.9382545E-02 Delta_ex -0.6980899E-01 Delta_ec 0.1583998E-01 Delta_et -0.2137150E+00 Pxc 0.7098943E+01 Qxc -0.4407140E+01 3,-1 53 3 -1 3.012309 0.563243 -0.135761 Rho 0.1652831E+00 |GRAD(Rho)| 0.6702056E-12 GRAD(Rho)x 0.2218018E-12 GRAD(Rho)y -0.6141841E-12 GRAD(Rho)z 0.1508555E-12 Laplacian 0.6640814E+00 (-1/4)Del**2(Rho)) -0.1660203E+00 Diamond 0.1506464E+01 Metallicity 0.5165423E+01 Ellipticity 0.4528909E-01 Gb(Abramov) 0.2536078E+00 Vb(Abramov) -0.3411952E+00 Hb(Abramov) -0.8758744E-01 Ex_ueg -0.6699200E-01 Ec_ueg -0.9428925E-02 Delta_ex -0.7299943E-01 Delta_ec 0.1635442E-01 Delta_et -0.2202518E+00 Pxc 0.7104946E+01 Qxc -0.4463589E+01 3,-1 54 3 -1 -2.024026 1.037229 0.519881 Rho 0.2584161E-01 |GRAD(Rho)| 0.3737172E-15 GRAD(Rho)x -0.3105284E-15 GRAD(Rho)y -0.1363823E-15 GRAD(Rho)z -0.1569602E-15 Laplacian 0.1011346E+00 (-1/4)Del**2(Rho)) -0.2528364E-01 Diamond 0.2074204E-01 Metallicity 0.1539027E+01 Ellipticity 0.1971749E+00 Gb(Abramov) 0.2334113E-01 Vb(Abramov) -0.2139862E-01 Hb(Abramov) 0.1942515E-02 Ex_ueg -0.5642581E-02 Ec_ueg -0.1131181E-02 Delta_ex -0.7062743E-02 Delta_ec 0.2995937E-02 Delta_et -0.2639382E-01 Pxc 0.4988223E+01 Qxc -0.2357440E+01 3,-1 55 3 -1 1.338918 -0.624112 2.563793 Rho 0.3011439E+00 |GRAD(Rho)| 0.5321455E-15 GRAD(Rho)x -0.4774826E-15 GRAD(Rho)y 0.1989605E-15 GRAD(Rho)z -0.1249154E-15 Laplacian -0.1533744E+01 (-1/4)Del**2(Rho)) 0.3834359E+00 Diamond 0.5110387E+01 Metallicity -0.6078790E+01 Ellipticity 0.8193312E-02 Gb(Abramov) 0.1328471E+00 Vb(Abramov) -0.6491302E+00 Hb(Abramov) -0.5162830E+00 Ex_ueg -0.1490792E+00 Ec_ueg -0.1876829E-01 Delta_ex 0.1486266E+00 Delta_ec 0.5441585E-01 Delta_et -0.1256665E+01 Pxc 0.7943146E+01 Qxc 0.2731312E+01 3,-1 56 3 -1 -3.274907 -1.949006 -0.560650 Rho 0.2295623E+00 |GRAD(Rho)| 0.7656722E-15 GRAD(Rho)x -0.6230368E-15 GRAD(Rho)y -0.2269777E-15 GRAD(Rho)z -0.3828318E-15 Laplacian 0.8483448E+00 (-1/4)Del**2(Rho)) -0.2120862E+00 Diamond 0.2834543E+01 Metallicity 0.6991040E+01 Ellipticity 0.2026718E-01 Gb(Abramov) 0.3885080E+00 Vb(Abramov) -0.5649297E+00 Hb(Abramov) -0.1764218E+00 Ex_ueg -0.1038132E+00 Ec_ueg -0.1372057E-01 Delta_ex -0.1012633E+00 Delta_ec 0.1889110E-01 Delta_et -0.2608113E+00 Pxc 0.7566244E+01 Qxc -0.5360369E+01 3,-1 57 3 -1 -3.147052 -1.740684 0.882176 Rho 0.2340717E+00 |GRAD(Rho)| 0.7642032E-15 GRAD(Rho)x -0.7024546E-15 GRAD(Rho)y 0.3008661E-15 GRAD(Rho)z 0.6613633E-17 Laplacian 0.8096215E+00 (-1/4)Del**2(Rho)) -0.2024054E+00 Diamond 0.2826137E+01 Metallicity 0.7566808E+01 Ellipticity 0.1388200E-02 Gb(Abramov) 0.3901974E+00 Vb(Abramov) -0.5779893E+00 Hb(Abramov) -0.1877920E+00 Ex_ueg -0.1065411E+00 Ec_ueg -0.1403027E-01 Delta_ex -0.9744493E-01 Delta_ec 0.1848571E-01 Delta_et -0.2578224E+00 Pxc 0.7593656E+01 Qxc -0.5271366E+01 3,-1 58 3 -1 0.934954 -3.290437 -0.398981 Rho 0.2446348E+00 |GRAD(Rho)| 0.9329532E-13 GRAD(Rho)x -0.1164013E-13 GRAD(Rho)y 0.8249250E-13 GRAD(Rho)z -0.4199419E-13 Laplacian 0.8797687E+00 (-1/4)Del**2(Rho)) -0.2199422E+00 Diamond 0.3197383E+01 Metallicity 0.7495056E+01 Ellipticity 0.2919110E-01 Gb(Abramov) 0.4213746E+00 Vb(Abramov) -0.6228071E+00 Hb(Abramov) -0.2014324E+00 Ex_ueg -0.1129993E+00 Ec_ueg -0.1476009E-01 Delta_ex -0.1068965E+00 Delta_ec 0.1944876E-01 Delta_et -0.2701238E+00 Pxc 0.7655736E+01 Qxc -0.5496315E+01 3,-1 59 3 -1 0.593767 -2.603155 -1.709403 Rho 0.2455919E+00 |GRAD(Rho)| 0.9979618E-15 GRAD(Rho)x -0.1346308E-15 GRAD(Rho)y 0.9783163E-15 GRAD(Rho)z -0.1438736E-15 Laplacian 0.8757893E+00 (-1/4)Del**2(Rho)) -0.2189473E+00 Diamond 0.3201389E+01 Metallicity 0.7578272E+01 Ellipticity 0.2558257E-01 Gb(Abramov) 0.4225053E+00 Vb(Abramov) -0.6260632E+00 Hb(Abramov) -0.2035579E+00 Ex_ueg -0.1135892E+00 Ec_ueg -0.1482652E-01 Delta_ex -0.1065397E+00 Delta_ec 0.1937023E-01 Delta_et -0.2692105E+00 Pxc 0.7661218E+01 Qxc -0.5500173E+01 3,-1 60 3 -1 -2.065109 -0.661370 0.644807 Rho 0.4639928E-01 |GRAD(Rho)| 0.2562961E-13 GRAD(Rho)x 0.1739569E-13 GRAD(Rho)y 0.1718520E-13 GRAD(Rho)z -0.7676967E-14 Laplacian 0.1916922E+00 (-1/4)Del**2(Rho)) -0.4792306E-01 Diamond 0.9103924E-01 Metallicity 0.2153744E+01 Ellipticity 0.1153558E-01 Gb(Abramov) 0.4915104E-01 Vb(Abramov) -0.5037902E-01 Hb(Abramov) -0.1227980E-02 Ex_ueg -0.1231403E-01 Ec_ueg -0.2216828E-02 Delta_ex -0.1564023E-01 Delta_ec 0.5991421E-02 Delta_et -0.6201204E-01 Pxc 0.5554796E+01 Qxc -0.2610437E+01 3,-1 61 3 -1 0.299279 0.787693 1.290502 Rho 0.2058551E+00 |GRAD(Rho)| 0.1549573E-11 GRAD(Rho)x -0.6516900E-12 GRAD(Rho)y -0.1396460E-11 GRAD(Rho)z 0.1624094E-12 Laplacian 0.7328233E+00 (-1/4)Del**2(Rho)) -0.1832058E+00 Diamond 0.2358460E+01 Metallicity 0.6748648E+01 Ellipticity 0.4526938E-01 Gb(Abramov) 0.3282025E+00 Vb(Abramov) -0.4731992E+00 Hb(Abramov) -0.1449967E+00 Ex_ueg -0.8977058E-01 Ec_ueg -0.1211080E-01 Delta_ex -0.8642109E-01 Delta_ec 0.1929026E-01 Delta_et -0.2736006E+00 Pxc 0.7412440E+01 Qxc -0.4480038E+01 3,-1 62 3 -1 -1.881114 -1.894982 -0.056384 Rho 0.1389163E+00 |GRAD(Rho)| 0.6280822E-15 GRAD(Rho)x 0.5541628E-16 GRAD(Rho)y 0.5314759E-15 GRAD(Rho)z 0.3300752E-15 Laplacian 0.5846113E+00 (-1/4)Del**2(Rho)) -0.1461528E+00 Diamond 0.1074805E+01 Metallicity 0.4392058E+01 Ellipticity 0.9806865E-02 Gb(Abramov) 0.2044205E+00 Vb(Abramov) -0.2626882E+00 Hb(Abramov) -0.5826767E-01 Ex_ueg -0.5313607E-01 Ec_ueg -0.7737819E-02 Delta_ex -0.6155282E-01 Delta_ec 0.1500590E-01 Delta_et -0.1973128E+00 Pxc 0.6867060E+01 Qxc -0.4101907E+01 3,-1 63 3 -1 -2.805661 2.355680 0.694918 Rho 0.2318012E+00 |GRAD(Rho)| 0.5227705E-14 GRAD(Rho)x 0.8093298E-15 GRAD(Rho)y -0.1832329E-14 GRAD(Rho)z -0.4828711E-14 Laplacian 0.8142572E+00 (-1/4)Del**2(Rho)) -0.2035643E+00 Diamond 0.2805170E+01 Metallicity 0.7402488E+01 Ellipticity 0.1974085E-02 Gb(Abramov) 0.3868566E+00 Vb(Abramov) -0.5701489E+00 Hb(Abramov) -0.1832923E+00 Ex_ueg -0.1051653E+00 Ec_ueg -0.1387420E-01 Delta_ex -0.9773321E-01 Delta_ec 0.1860399E-01 Delta_et -0.2591746E+00 Pxc 0.7579924E+01 Qxc -0.5253346E+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 63 58 38 59 30 46 35 53 41 51 39 40 60 54 33 62 48 57 56 37 27 50 47 43 44 52 36 31 32 61 55 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.731408 1.737158 1.925577 1.735658 2.152315 2.000974 1.989321 1.877110 1.731320 1.960830 1.743776 2.156134 2.371316 2.638454 1.527027 1.913102 1.945177 1.727732 1.733422 1.732342 1.887860 1.915877 1.766457 1.699301 2.513656 1.885628 1.736723 1.604251 1.591185 1.553326 1.014103 1.731466 1.737174 1.925891 1.735690 2.153537 2.002002 1.990175 1.877522 1.731412 1.961290 1.743804 2.157492 2.373206 2.639851 1.527183 1.913529 1.945926 1.727808 1.733435 1.732394 1.888217 1.916494 1.766543 1.709247 2.514347 1.886032 1.736743 1.604624 1.591692 1.553447 1.014339 23 21 23 21 25 23 23 23 21 23 21 25 27 29 19 23 23 21 21 22 23 23 23 24 29 23 21 21 20 19 22 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 O W O W O O O Mo O Mo O W O O P O O O O O O O O O O H -0.7221 2.3834 -0.9928 2.3390 -0.7588 -0.9423 -0.7550 2.2373 -0.7116 2.2616 -0.8509 2.4327 -0.9783 -0.7612 2.0197 -0.9790 -0.9612 -1.0514 -0.6996 -0.6928 -0.9886 -0.7588 -0.7079 -0.7792 -0.9016 0.3194 1.9809 2.1137 1.9373 2.1354 1.9696 1.9028 1.9712 1.9836 1.9794 1.9566 1.9635 2.0882 1.9293 1.9698 2.5851 1.9315 1.9442 1.8960 1.9815 1.9773 1.9422 1.9663 1.8671 1.9684 1.9108 0.5300 4.7077 6.1151 5.0226 6.1276 4.7525 5.0005 4.7464 6.1137 4.6989 6.1215 4.8518 6.1130 5.0206 4.7543 7.5719 5.0198 4.9882 5.1147 4.6839 4.6823 5.0119 4.7569 4.7969 4.7743 4.9483 0.1507 0.0335 3.3615 0.0329 3.3713 0.0367 0.0390 0.0375 3.6655 0.0333 3.6603 0.0356 3.3394 0.0284 0.0370 0.8233 0.0278 0.0288 0.0406 0.0342 0.0331 0.0345 0.0356 0.0439 0.0364 0.0424 0.0000 0.0000 14.0264 0.0000 14.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 O W O W O O O Mo O Mo O W O O P O O O O O O O O O O H -0.992775 2.444806 -0.950615 2.458127 -0.801982 -1.044587 -0.786243 3.119573 -0.988658 3.107214 -0.793532 2.428656 -1.109925 -0.800220 2.007214 -1.121819 -1.212545 -1.032732 -0.971829 -0.972271 -0.941862 -0.814038 -0.557163 -0.814218 -0.937812 0.079238 -0.750929 1.935423 -0.748890 1.955840 -0.682073 -0.873139 -0.649430 2.333062 -0.754299 2.323103 -0.685971 1.916316 -0.846830 -0.674324 1.587502 -0.869754 -0.969455 -0.819478 -0.722041 -0.746436 -0.758947 -0.708823 -0.631826 -0.690810 -0.792454 0.324663 -0.767058 2.064168 -0.815608 2.056378 -0.694563 -0.884010 -0.642749 2.458800 -0.743173 2.418389 -0.765924 1.984511 -0.999498 -0.683102 1.691902 -0.990055 -1.052109 -0.839082 -0.738175 -0.734820 -0.814544 -0.720296 -0.718873 -0.672492 -0.837733 0.439715 0.94432499 0.09308203 2.60918538 2.77637575 -26.46733697 4.45105274 6.29811922 -11.94662145 -0.38644959 38.41395843 -177.6523 195.2883 -48.0478 -180.4637 -5.7996 -216.6751 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 Mar27-2024 05:45:08 Nodes: 1 Procs: 1 0 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Mar27-2024 05:45:09 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar27-2024 05:45:10 Nodes: 1 Procs: 1 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar27-2024 05:45:11 Nodes: 1 Procs: 1 Mar27-2024 05:45:12 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar27-2024 05:45:14 Nodes: 1 Procs: 1 Mar27-2024 05:45:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar27-2024 05:45:15 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -6.96226466 -7.36368047 -7.69830452 -7.82391460 -7.88298593 -7.90627840 -7.93612493 -7.94073342 -7.94591773 -7.94918786 -7.95078446 -7.95196096 -7.95347561 -7.95413014 -7.95445979 -7.95484346 -7.95504839 -7.95526429 -7.95544850 -7.95558525 -7.95571819 -7.95571199 -7.95594245 -7.95637635 -7.95664559 -7.95668935 -7.95711142 -7.95658980 -7.95769112 -7.95802038 -7.95828270 -7.95845557 -7.95853437 -7.95873408 -7.95889441 -7.95894021 -7.95898014 -7.95901483 -7.95907193 -7.95919292 -7.95921188 -7.95945949 -7.95970855 -7.95983654 -7.95940981 -7.95969041 -7.95991810 -7.96003596 -7.96010034 -7.96014765 -7.96014949 -7.96004659 -7.95995153 -7.95987780 -7.95980180 -7.95991439 -7.95990473 -7.95980160 -7.95980437 -7.95979883 -7.95972225 -7.95969138 -7.95965194 -7.95973848 -7.95976224 -7.95982504 -7.95983843 -7.95983965 -7.95989428 -7.95995554 -7.96009752 -7.96021417 -7.96030800 -7.96046670 -7.96055403 -7.96066410 -7.96076450 -7.96087747 -7.96109339 -7.96125018 -7.96144630 -7.96180825 -7.96235340 -7.96222820 -7.96260342 -7.96272312 -7.96273238 -7.96278506 -7.96281121 -7.96281657 -7.96279073 -7.96276169 -7.96268911 -7.96262545 -7.96257858 -7.96261469 -7.96264688 -7.96267561 -7.96266181 GEOMETRY CONVERGED