ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:22 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 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.66 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 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 0.82 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 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 03:36:24 Nodes: 1 Procs: 1 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.06 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 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 03:36:24 Nodes: 1 Procs: 1 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Mar18-2024 03:36:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:28 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 0.02 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 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 03:36:24 Nodes: 1 Procs: 1 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Mar18-2024 03:36:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 03:36:28 Nodes: 1 Procs: 1 Mar18-2024 03:36:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 03:36:29 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 702.5859610000003 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-7.512 -4.462 -4.080 -3.691 -3.551 -2.922 -2.660 -2.288 -2.168 -1.522 -1.488 A A A A A A A A A A A A A A A A A A A A 0.00000000022399 0.00022612072463 0.00015136202820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 42 74 74 15 1 1 1 -1.798832 0.168026 -1.400908 1.082495 1.442680 -1.540425 0.796531 -1.726812 -1.526446 -1.641893 -2.478078 0.156978 3.035411 -0.339674 -2.721332 3.032687 -0.324250 0.026702 -1.312601 2.856047 -2.383721 -1.025123 2.604433 0.335486 -1.782706 -2.460540 -2.582599 0.101230 -0.105940 0.468281 1.134844 -0.842617 2.654394 -1.409815 -0.304168 2.484487 0.389163 1.565810 2.427351 -0.769381 1.773459 -1.171731 -1.097894 -1.614854 -1.240062 1.988794 -0.237744 -1.350416 0.046324 0.083755 1.979861 -0.105952 2.197648 1.827161 0.990421 -0.997311 3.613507 -1.653904 0.134929 3.328534 1 3 -3 -1.798832 0.168026 -1.400908 Rho 0.3189696E+03 3,-3 2 3 -3 1.082495 1.442680 -1.540425 Rho 0.3189633E+03 3,-3 3 3 -3 0.796531 -1.726812 -1.526446 Rho 0.3188998E+03 3,-3 4 3 -3 -1.641893 -2.478078 0.156978 Rho 0.3193914E+03 3,-3 5 3 -3 3.035411 -0.339674 -2.721332 Rho 0.3193901E+03 3,-3 6 3 -3 3.032687 -0.324250 0.026702 Rho 0.3193908E+03 3,-3 7 3 -3 -1.312601 2.856047 -2.383721 Rho 0.3195617E+03 3,-3 8 3 -3 -1.025123 2.604433 0.335486 Rho 0.3194281E+03 3,-3 9 3 -3 -1.782706 -2.460540 -2.582599 Rho 0.3193876E+03 3,-3 10 3 -3 0.101230 -0.105940 0.468281 Rho 0.3187793E+03 3,-3 11 3 -3 1.134844 -0.842617 2.654394 Rho 0.3186468E+03 3,-3 12 3 -3 -1.409815 -0.304168 2.484487 Rho 0.3186759E+03 3,-3 13 3 -3 0.389163 1.565810 2.427351 Rho 0.3187277E+03 3,-3 14 3 -3 -0.769381 1.773459 -1.171731 Rho 0.1240645E+06 3,-3 15 3 -3 -1.097894 -1.614854 -1.240062 Rho 0.4361415E+07 3,-3 16 3 -3 1.988794 -0.237744 -1.350416 Rho 0.4361415E+07 3,-3 17 3 -3 0.046324 0.083755 1.979861 Rho 0.2439601E+04 3,-3 18 3 -3 -0.105952 2.197648 1.827161 Rho 0.4285616E+00 3,-3 19 3 -3 0.990421 -0.997311 3.613507 Rho 0.4454171E+00 3,-3 20 3 -3 -1.653904 0.134929 3.328534 Rho 0.4461875E+00 3,-3 21 3 -1 -1.457588 -0.660575 -1.316720 Rho 0.1469454E+00 |GRAD(Rho)| 0.9825164E-13 GRAD(Rho)x 0.3101711E-13 GRAD(Rho)y -0.9313373E-13 GRAD(Rho)z 0.4175212E-14 Laplacian 0.5928718E+00 (-1/4)Del**2(Rho)) -0.1482180E+00 Diamond 0.1169681E+01 Metallicity 0.4756040E+01 Ellipticity 0.2765940E-01 Gb(Abramov) 0.2163004E+00 Vb(Abramov) -0.2843828E+00 Hb(Abramov) -0.6808244E-01 Ex_ueg -0.5726988E-01 Ec_ueg -0.8248261E-02 Delta_ex -0.6332303E-01 Delta_ec 0.1507464E-01 Delta_et -0.1999923E+00 Pxc 0.6943267E+01 Qxc -0.4200634E+01 3,-1 22 3 -1 -0.482033 -0.831393 -0.347889 Rho 0.3047932E-01 |GRAD(Rho)| 0.5305160E-16 GRAD(Rho)x -0.3152175E-16 GRAD(Rho)y -0.2346805E-16 GRAD(Rho)z -0.3563849E-16 Laplacian 0.1183903E+00 (-1/4)Del**2(Rho)) -0.2959757E-01 Diamond 0.2953805E-01 Metallicity 0.1731035E+01 Ellipticity 0.5296250E-01 Gb(Abramov) 0.2827078E-01 Vb(Abramov) -0.2694400E-01 Hb(Abramov) 0.1326784E-02 Ex_ueg -0.7031674E-02 Ec_ueg -0.1368357E-02 Delta_ex -0.8532643E-02 Delta_ec 0.3377666E-02 Delta_et -0.3116653E-01 Pxc 0.5138770E+01 Qxc -0.2526195E+01 3,-1 23 3 -1 1.011125 -0.164574 -0.403894 Rho 0.2733676E-01 |GRAD(Rho)| 0.1065082E-15 GRAD(Rho)x -0.4932500E-16 GRAD(Rho)y 0.5135091E-17 GRAD(Rho)z 0.9425857E-16 Laplacian 0.1051576E+00 (-1/4)Del**2(Rho)) -0.2628939E-01 Diamond 0.2224575E-01 Metallicity 0.1625616E+01 Ellipticity 0.7489547E-01 Gb(Abramov) 0.2464900E-01 Vb(Abramov) -0.2300861E-01 Hb(Abramov) 0.1640390E-02 Ex_ueg -0.6082020E-02 Ec_ueg -0.1207071E-02 Delta_ex -0.7343753E-02 Delta_ec 0.2936198E-02 Delta_et -0.2629601E-01 Pxc 0.5038659E+01 Qxc -0.2501110E+01 3,-1 24 3 -1 -0.536084 -0.059315 2.204899 Rho 0.1911272E+00 |GRAD(Rho)| 0.1803824E-11 GRAD(Rho)x 0.1621476E-11 GRAD(Rho)y 0.3553081E-12 GRAD(Rho)z -0.7059409E-12 Laplacian 0.5694974E+00 (-1/4)Del**2(Rho)) -0.1423743E+00 Diamond 0.1757311E+01 Metallicity 0.7673481E+01 Ellipticity 0.1074797E+00 Gb(Abramov) 0.2770007E+00 Vb(Abramov) -0.4116271E+00 Hb(Abramov) -0.1346264E+00 Ex_ueg -0.8131085E-01 Ec_ueg -0.1112646E-01 Delta_ex -0.6651234E-01 Delta_ec 0.1632081E-01 Delta_et -0.2323932E+00 Pxc 0.7307885E+01 Qxc -0.4075310E+01 3,-1 25 3 -1 0.472943 -0.287120 2.275263 Rho 0.1944335E+00 |GRAD(Rho)| 0.2458235E-15 GRAD(Rho)x -0.1057096E-16 GRAD(Rho)y 0.1423687E-15 GRAD(Rho)z -0.2001215E-15 Laplacian 0.5963064E+00 (-1/4)Del**2(Rho)) -0.1490766E+00 Diamond 0.1907010E+01 Metallicity 0.7541000E+01 Ellipticity 0.7595843E-01 Gb(Abramov) 0.2867488E+00 Vb(Abramov) -0.4244211E+00 Hb(Abramov) -0.1376722E+00 Ex_ueg -0.8319168E-01 Ec_ueg -0.1134637E-01 Delta_ex -0.7013867E-01 Delta_ec 0.1737779E-01 Delta_et -0.2490496E+00 Pxc 0.7332007E+01 Qxc -0.4036111E+01 3,-1 26 3 -1 0.171616 0.687242 2.148357 Rho 0.1940229E+00 |GRAD(Rho)| 0.1884181E-15 GRAD(Rho)x 0.6063261E-16 GRAD(Rho)y 0.1713771E-15 GRAD(Rho)z -0.4954749E-16 Laplacian 0.5785358E+00 (-1/4)Del**2(Rho)) -0.1446340E+00 Diamond 0.1813392E+01 Metallicity 0.7745295E+01 Ellipticity 0.9591912E-01 Gb(Abramov) 0.2831281E+00 Vb(Abramov) -0.4216222E+00 Hb(Abramov) -0.1384941E+00 Ex_ueg -0.8295752E-01 Ec_ueg -0.1131903E-01 Delta_ex -0.6778651E-01 Delta_ec 0.1646362E-01 Delta_et -0.2347847E+00 Pxc 0.7329032E+01 Qxc -0.4117352E+01 3,-1 27 3 -1 2.556779 -0.284827 -0.603694 Rho 0.2496147E+00 |GRAD(Rho)| 0.2772698E-13 GRAD(Rho)x -0.9821137E-14 GRAD(Rho)y 0.1049481E-14 GRAD(Rho)z 0.2590810E-13 Laplacian 0.8801853E+00 (-1/4)Del**2(Rho)) -0.2200463E+00 Diamond 0.3285318E+01 Metallicity 0.7747400E+01 Ellipticity 0.5651373E-02 Gb(Abramov) 0.4308287E+00 Vb(Abramov) -0.6416111E+00 Hb(Abramov) -0.2107824E+00 Ex_ueg -0.1160768E+00 Ec_ueg -0.1510628E-01 Delta_ex -0.1075526E+00 Delta_ec 0.1941171E-01 Delta_et -0.2700937E+00 Pxc 0.7684007E+01 Qxc -0.5540603E+01 3,-1 28 3 -1 -0.087793 -1.659512 -1.383819 Rho 0.1478080E+00 |GRAD(Rho)| 0.1778057E-11 GRAD(Rho)x -0.1759626E-11 GRAD(Rho)y 0.6443905E-13 GRAD(Rho)z 0.2470845E-12 Laplacian 0.5990164E+00 (-1/4)Del**2(Rho)) -0.1497541E+00 Diamond 0.1188724E+01 Metallicity 0.4753398E+01 Ellipticity 0.2813774E-01 Gb(Abramov) 0.2184762E+00 Vb(Abramov) -0.2871983E+00 Hb(Abramov) -0.6872210E-01 Ex_ueg -0.5771856E-01 Ec_ueg -0.8303339E-02 Delta_ex -0.6405687E-01 Delta_ec 0.1518312E-01 Delta_et -0.2015400E+00 Pxc 0.6951246E+01 Qxc -0.4218954E+01 3,-1 29 3 -1 1.494417 0.650830 -1.441605 Rho 0.1480089E+00 |GRAD(Rho)| 0.1387240E-12 GRAD(Rho)x 0.7020564E-13 GRAD(Rho)y -0.1193692E-12 GRAD(Rho)z 0.8156470E-14 Laplacian 0.6006496E+00 (-1/4)Del**2(Rho)) -0.1501624E+00 Diamond 0.1197004E+01 Metallicity 0.4751219E+01 Ellipticity 0.2544626E-01 Gb(Abramov) 0.2190173E+00 Vb(Abramov) -0.2878723E+00 Hb(Abramov) -0.6885494E-01 Ex_ueg -0.5782321E-01 Ec_ueg -0.8316177E-02 Delta_ex -0.6428432E-01 Delta_ec 0.1527538E-01 Delta_et -0.2029306E+00 Pxc 0.6953099E+01 Qxc -0.4208362E+01 3,-1 30 3 +1 -0.350241 1.369491 0.902461 Rho 0.1148046E-01 |GRAD(Rho)| 0.8911681E-14 GRAD(Rho)x 0.5833600E-14 GRAD(Rho)y -0.4278460E-14 GRAD(Rho)z 0.5204032E-14 Laplacian 0.4889262E-01 (-1/4)Del**2(Rho)) -0.1222315E-01 Diamond 0.2054032E-02 Metallicity 0.8234461E+00 Ellipticity -0.1539940E+01 Gb(Abramov) 0.9826288E-02 Vb(Abramov) -0.7429421E-02 Hb(Abramov) 0.2396867E-02 Ex_ueg -0.1912775E-02 Ec_ueg -0.4356385E-03 Delta_ex -0.2439888E-02 Delta_ec 0.7496910E-03 Delta_et -0.5470324E-02 Pxc 0.4390740E+01 Qxc -0.3254526E+01 3,+1 31 3 -1 -1.061209 2.355102 -1.820099 Rho 0.2424482E+00 |GRAD(Rho)| 0.5107478E-13 GRAD(Rho)x 0.1719648E-13 GRAD(Rho)y -0.3249191E-13 GRAD(Rho)z 0.3545688E-13 Laplacian 0.8441552E+00 (-1/4)Del**2(Rho)) -0.2110388E+00 Diamond 0.3052175E+01 Metallicity 0.7695246E+01 Ellipticity 0.8753958E-02 Gb(Abramov) 0.4113584E+00 Vb(Abramov) -0.6116781E+00 Hb(Abramov) -0.2003197E+00 Ex_ueg -0.1116547E+00 Ec_ueg -0.1460852E-01 Delta_ex -0.1024192E+00 Delta_ec 0.1887268E-01 Delta_et -0.2627620E+00 Pxc 0.7643125E+01 Qxc -0.5426851E+01 3,-1 32 3 -1 -0.903586 2.216642 -0.363208 Rho 0.2266959E+00 |GRAD(Rho)| 0.2553598E-15 GRAD(Rho)x -0.1296977E-15 GRAD(Rho)y -0.1508667E-15 GRAD(Rho)z 0.1600825E-15 Laplacian 0.7937454E+00 (-1/4)Del**2(Rho)) -0.1984364E+00 Diamond 0.2658354E+01 Metallicity 0.7317087E+01 Ellipticity 0.1245176E-01 Gb(Abramov) 0.3742869E+00 Vb(Abramov) -0.5501374E+00 Hb(Abramov) -0.1758505E+00 Ex_ueg -0.1020885E+00 Ec_ueg -0.1352429E-01 Delta_ex -0.9470150E-01 Delta_ec 0.1821193E-01 Delta_et -0.2532392E+00 Pxc 0.7548526E+01 Qxc -0.5199971E+01 3,-1 33 3 -1 -0.414873 2.279705 1.295164 Rho 0.3434132E-01 |GRAD(Rho)| 0.5107697E-15 GRAD(Rho)x -0.5749772E-16 GRAD(Rho)y 0.3812232E-15 GRAD(Rho)z -0.3350352E-15 Laplacian 0.1078745E+00 (-1/4)Del**2(Rho)) -0.2696862E-01 Diamond 0.4976584E-01 Metallicity 0.2317693E+01 Ellipticity 0.4385972E-01 Gb(Abramov) 0.2839658E-01 Vb(Abramov) -0.2982454E-01 Hb(Abramov) -0.1427959E-02 Ex_ueg -0.8244056E-02 Ec_ueg -0.1569635E-02 Delta_ex -0.9294341E-02 Delta_ec 0.5375085E-02 Delta_et -0.5129142E-01 Pxc 0.5252212E+01 Qxc -0.1729152E+01 3,-1 34 3 -1 0.068695 0.005242 1.364290 Rho 0.2157806E+00 |GRAD(Rho)| 0.5130323E-15 GRAD(Rho)x -0.1511028E-16 GRAD(Rho)y 0.3617682E-16 GRAD(Rho)z 0.5115320E-15 Laplacian 0.8758518E+00 (-1/4)Del**2(Rho)) -0.2189630E+00 Diamond 0.2963411E+01 Metallicity 0.6107588E+01 Ellipticity 0.1951456E-01 Gb(Abramov) 0.3688646E+00 Vb(Abramov) -0.5187662E+00 Hb(Abramov) -0.1499016E+00 Ex_ueg -0.9558759E-01 Ec_ueg -0.1278098E-01 Delta_ex -0.1043979E+00 Delta_ec 0.2255864E-01 Delta_et -0.3209197E+00 Pxc 0.7478891E+01 Qxc -0.4627845E+01 3,-1 35 3 +1 0.349375 0.728862 -0.549431 Rho 0.2037495E-01 |GRAD(Rho)| 0.2865095E-16 GRAD(Rho)x -0.5230878E-17 GRAD(Rho)y 0.1925984E-16 GRAD(Rho)z -0.2055659E-16 Laplacian 0.7734107E-01 (-1/4)Del**2(Rho)) -0.1933527E-01 Diamond 0.7887866E-02 Metallicity 0.1354245E+01 Ellipticity -0.4036276E+01 Gb(Abramov) 0.1725429E-01 Vb(Abramov) -0.1517332E-01 Hb(Abramov) 0.2080976E-02 Ex_ueg -0.4110049E-02 Ec_ueg -0.8587950E-03 Delta_ex -0.4592257E-02 Delta_ec 0.1376916E-02 Delta_et -0.1152906E-01 Pxc 0.4785833E+01 Qxc -0.3335177E+01 3,+1 36 3 -1 -1.298598 0.916757 -1.283746 Rho 0.1388302E+00 |GRAD(Rho)| 0.8451611E-16 GRAD(Rho)x -0.7285839E-16 GRAD(Rho)y -0.3169936E-16 GRAD(Rho)z 0.2880590E-16 Laplacian 0.5561189E+00 (-1/4)Del**2(Rho)) -0.1390297E+00 Diamond 0.1014155E+01 Metallicity 0.4612316E+01 Ellipticity 0.3261434E-01 Gb(Abramov) 0.1995613E+00 Vb(Abramov) -0.2600929E+00 Hb(Abramov) -0.6053159E-01 Ex_ueg -0.5309218E-01 Ec_ueg -0.7732369E-02 Delta_ex -0.5846117E-01 Delta_ec 0.1412872E-01 Delta_et -0.1854546E+00 Pxc 0.6866224E+01 Qxc -0.4137754E+01 3,-1 37 3 -1 -1.595049 0.041367 3.144013 Rho 0.3284931E+00 |GRAD(Rho)| 0.7082010E-15 GRAD(Rho)x -0.3215019E-16 GRAD(Rho)y -0.1419543E-15 GRAD(Rho)z -0.6930830E-15 Laplacian -0.1812625E+01 (-1/4)Del**2(Rho)) 0.4531563E+00 Diamond 0.6433162E+01 Metallicity -0.5945415E+01 Ellipticity 0.9509901E-02 Gb(Abramov) 0.1469295E+00 Vb(Abramov) -0.7470154E+00 Hb(Abramov) -0.6000859E+00 Ex_ueg -0.1673992E+00 Ec_ueg -0.2077159E-01 Delta_ex 0.1827352E+00 Delta_ec 0.6259186E-01 Delta_et -0.1504263E+01 Pxc 0.8059047E+01 Qxc 0.2919473E+01 3,-1 38 3 +1 -0.703252 0.332680 -0.499935 Rho 0.2133902E-01 |GRAD(Rho)| 0.3996287E-15 GRAD(Rho)x -0.9736285E-16 GRAD(Rho)y 0.2846706E-15 GRAD(Rho)z -0.2630327E-15 Laplacian 0.8104296E-01 (-1/4)Del**2(Rho)) -0.2026074E-01 Diamond 0.8117853E-02 Metallicity 0.1395903E+01 Ellipticity -0.2854051E+01 Gb(Abramov) 0.1822083E-01 Vb(Abramov) -0.1618092E-01 Hb(Abramov) 0.2039908E-02 Ex_ueg -0.4371371E-02 Ec_ueg -0.9062174E-03 Delta_ex -0.4778197E-02 Delta_ec 0.1277763E-02 Delta_et -0.1087819E-01 Pxc 0.4823755E+01 Qxc -0.3739502E+01 3,+1 39 3 -1 -0.325807 0.808542 -0.319253 Rho 0.2604386E-01 |GRAD(Rho)| 0.6351203E-16 GRAD(Rho)x -0.8637949E-17 GRAD(Rho)y 0.2207275E-16 GRAD(Rho)z -0.5892332E-16 Laplacian 0.1025754E+00 (-1/4)Del**2(Rho)) -0.2564385E-01 Diamond 0.2081031E-01 Metallicity 0.1537254E+01 Ellipticity 0.5762891E-01 Gb(Abramov) 0.2366608E-01 Vb(Abramov) -0.2168832E-01 Hb(Abramov) 0.1977764E-02 Ex_ueg -0.5701541E-02 Ec_ueg -0.1141413E-02 Delta_ex -0.7130338E-02 Delta_ec 0.2955646E-02 Delta_et -0.2610561E-01 Pxc 0.4995159E+01 Qxc -0.2412446E+01 3,-1 40 3 -1 1.342370 -1.021772 -1.435101 Rho 0.1491813E+00 |GRAD(Rho)| 0.1050511E-15 GRAD(Rho)x 0.5677154E-16 GRAD(Rho)y -0.2667137E-16 GRAD(Rho)z 0.8426961E-16 Laplacian 0.6051020E+00 (-1/4)Del**2(Rho)) -0.1512755E+00 Diamond 0.1213405E+01 Metallicity 0.4778685E+01 Ellipticity 0.2891951E-01 Gb(Abramov) 0.2213333E+00 Vb(Abramov) -0.2913911E+00 Hb(Abramov) -0.7005782E-01 Ex_ueg -0.5843469E-01 Ec_ueg -0.8391124E-02 Delta_ex -0.6484675E-01 Delta_ec 0.1528772E-01 Delta_et -0.2031575E+00 Pxc 0.6963870E+01 Qxc -0.4241755E+01 3,-1 41 3 -1 0.206442 1.582807 -1.356618 Rho 0.1397944E+00 |GRAD(Rho)| 0.2230256E-15 GRAD(Rho)x -0.1779447E-15 GRAD(Rho)y 0.3188232E-16 GRAD(Rho)z 0.1306125E-15 Laplacian 0.5633041E+00 (-1/4)Del**2(Rho)) -0.1408260E+00 Diamond 0.1038465E+01 Metallicity 0.4606310E+01 Ellipticity 0.2829878E-01 Gb(Abramov) 0.2019987E+00 Vb(Abramov) -0.2631714E+00 Hb(Abramov) -0.6117270E-01 Ex_ueg -0.5358436E-01 Ec_ueg -0.7793443E-02 Delta_ex -0.5934549E-01 Delta_ec 0.1433839E-01 Delta_et -0.1885076E+00 Pxc 0.6875569E+01 Qxc -0.4138922E+01 3,-1 42 3 +1 0.614960 -0.708033 -0.571483 Rho 0.2210598E-01 |GRAD(Rho)| 0.2466929E-16 GRAD(Rho)x -0.1620809E-16 GRAD(Rho)y 0.1710195E-16 GRAD(Rho)z 0.7307166E-17 Laplacian 0.8578913E-01 (-1/4)Del**2(Rho)) -0.2144728E-01 Diamond 0.9730759E-02 Metallicity 0.1398611E+01 Ellipticity -0.4208231E+01 Gb(Abramov) 0.1929759E-01 Vb(Abramov) -0.1714790E-01 Hb(Abramov) 0.2149692E-02 Ex_ueg -0.4582101E-02 Ec_ueg -0.9441383E-03 Delta_ex -0.5196814E-02 Delta_ec 0.1514660E-02 Delta_et -0.1295175E-01 Pxc 0.4853209E+01 Qxc -0.3431010E+01 3,+1 43 3 -1 1.017088 -0.959905 3.403605 Rho 0.3280125E+00 |GRAD(Rho)| 0.6396384E-14 GRAD(Rho)x 0.4618583E-14 GRAD(Rho)y 0.4238689E-14 GRAD(Rho)z 0.1271193E-14 Laplacian -0.1813252E+01 (-1/4)Del**2(Rho)) 0.4533131E+00 Diamond 0.6433389E+01 Metallicity -0.5928875E+01 Ellipticity 0.8477111E-02 Gb(Abramov) 0.1457307E+00 Vb(Abramov) -0.7447745E+00 Hb(Abramov) -0.5990438E+00 Ex_ueg -0.1670727E+00 Ec_ueg -0.2073603E-01 Delta_ex 0.1826612E+00 Delta_ec 0.6267144E-01 Delta_et -0.1505054E+01 Pxc 0.8057125E+01 Qxc 0.2914585E+01 3,-1 44 3 -1 2.558378 -0.293193 -2.092428 Rho 0.2504996E+00 |GRAD(Rho)| 0.5299563E-15 GRAD(Rho)x 0.3707429E-15 GRAD(Rho)y -0.4409992E-16 GRAD(Rho)z -0.3761097E-15 Laplacian 0.8940468E+00 (-1/4)Del**2(Rho)) -0.2235117E+00 Diamond 0.3329389E+01 Metallicity 0.7672401E+01 Ellipticity 0.1883196E-01 Gb(Abramov) 0.4348197E+00 Vb(Abramov) -0.6461277E+00 Hb(Abramov) -0.2113080E+00 Ex_ueg -0.1166258E+00 Ec_ueg -0.1516794E-01 Delta_ex -0.1092375E+00 Delta_ec 0.1949970E-01 Delta_et -0.2704364E+00 Pxc 0.7688965E+01 Qxc -0.5602009E+01 3,-1 45 3 -1 -1.394039 -2.084514 -0.482415 Rho 0.2497419E+00 |GRAD(Rho)| 0.1354033E-10 GRAD(Rho)x -0.4259930E-11 GRAD(Rho)y -0.6758681E-11 GRAD(Rho)z 0.1093223E-10 Laplacian 0.8801818E+00 (-1/4)Del**2(Rho)) -0.2200455E+00 Diamond 0.3287613E+01 Metallicity 0.7754012E+01 Ellipticity 0.5119013E-02 Gb(Abramov) 0.4310695E+00 Vb(Abramov) -0.6420936E+00 Hb(Abramov) -0.2110240E+00 Ex_ueg -0.1161556E+00 Ec_ueg -0.1511514E-01 Delta_ex -0.1075680E+00 Delta_ec 0.1941128E-01 Delta_et -0.2701037E+00 Pxc 0.7684721E+01 Qxc -0.5541517E+01 3,-1 46 3 -1 -1.470210 -2.074897 -1.966557 Rho 0.2501686E+00 |GRAD(Rho)| 0.2796563E-10 GRAD(Rho)x -0.1108320E-10 GRAD(Rho)y -0.1368492E-10 GRAD(Rho)z -0.2172469E-10 Laplacian 0.8974492E+00 (-1/4)Del**2(Rho)) -0.2243623E+00 Diamond 0.3332123E+01 Metallicity 0.7626490E+01 Ellipticity 0.1958284E-01 Gb(Abramov) 0.4347577E+00 Vb(Abramov) -0.6451531E+00 Hb(Abramov) -0.2103954E+00 Ex_ueg -0.1164203E+00 Ec_ueg -0.1514487E-01 Delta_ex -0.1095919E+00 Delta_ec 0.1954019E-01 Delta_et -0.2707966E+00 Pxc 0.7687113E+01 Qxc -0.5608538E+01 3,-1 47 3 -1 0.000187 2.055432 1.956906 Rho 0.3110852E+00 |GRAD(Rho)| 0.4160841E-15 GRAD(Rho)x 0.1894118E-15 GRAD(Rho)y 0.3226321E-15 GRAD(Rho)z 0.1820924E-15 Laplacian -0.1643168E+01 (-1/4)Del**2(Rho)) 0.4107920E+00 Diamond 0.5590536E+01 Metallicity -0.5989585E+01 Ellipticity 0.8474168E-02 Gb(Abramov) 0.1362176E+00 Vb(Abramov) -0.6832272E+00 Hb(Abramov) -0.5470096E+00 Ex_ueg -0.1556769E+00 Ec_ueg -0.1949164E-01 Delta_ex 0.1616754E+00 Delta_ec 0.5759721E-01 Delta_et -0.1350478E+01 Pxc 0.7986853E+01 Qxc 0.2807000E+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 36 21 41 29 31 32 39 28 45 46 22 40 44 27 23 33 34 25 24 26 43 37 47 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 19 20 18 1.920861 1.922458 1.916976 1.918672 1.713478 1.740007 2.641921 1.919217 1.729975 1.728166 2.575491 1.915673 1.727775 1.730217 2.624487 1.798733 1.524425 1.580518 1.589174 1.585646 0.982184 0.982243 1.002291 1.921397 1.922911 1.917488 1.919098 1.713525 1.740097 2.642443 1.919664 1.730036 1.728219 2.576072 1.916109 1.727831 1.730275 2.625224 1.817900 1.524454 1.581729 1.590313 1.586232 0.982694 0.982742 1.002556 23 23 23 23 21 21 29 23 21 21 29 23 21 21 29 25 19 20 19 19 16 16 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Mo W O W O O O O O O O P O O O H H H -0.9497 -0.9509 2.2948 2.3893 -0.9761 2.3991 -0.7419 -0.7353 -0.7438 -0.6430 -0.7410 -0.7354 -0.9755 2.0878 -0.6579 -0.6574 -0.6825 0.3335 0.3438 0.3419 1.9491 1.9491 1.9701 2.0985 1.9460 2.0946 1.9747 1.9735 1.9752 1.9901 1.9843 1.9727 1.8820 2.5940 1.8633 1.8632 1.8638 0.5310 0.5689 0.5704 4.9676 4.9686 6.1029 6.1189 4.9939 6.1171 4.7291 4.7238 4.7305 4.6164 4.7217 4.7247 5.0557 7.5084 4.7525 4.7516 4.7741 0.1355 0.0873 0.0877 0.0330 0.0331 3.6322 3.3671 0.0362 3.3632 0.0381 0.0381 0.0381 0.0365 0.0350 0.0380 0.0377 0.8099 0.0421 0.0427 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0261 0.0000 14.0261 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 O O Mo W O W O O O O O O O P O O O H H H -1.052252 -1.052487 3.108889 2.432814 -0.916580 2.434150 -0.775429 -0.770414 -0.777130 -0.919767 -0.922818 -0.771436 -1.021614 2.072210 -0.486065 -0.494776 -0.516876 0.101347 0.166232 0.162003 -0.835366 -0.830624 2.324544 1.942240 -0.729872 1.944137 -0.633404 -0.636047 -0.635139 -0.660837 -0.711465 -0.638418 -0.836081 1.561717 -0.618209 -0.639275 -0.605519 0.348778 0.449024 0.439817 -0.882375 -0.893316 2.353235 1.995577 -0.780752 1.984275 -0.643597 -0.629152 -0.631032 -0.631324 -0.815735 -0.637191 -0.811898 1.625479 -0.649469 -0.611313 -0.757095 0.553743 0.454416 0.407524 -2.31537240 3.03729179 10.23740318 10.92659667 -16.56957421 -5.91375095 -3.87350125 -9.62892698 -4.28211893 26.19850120 -127.7404 126.6017 -22.4667 -121.7336 -1.4888 -146.8278 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 Mar18-2024 03:36:22 Nodes: 1 Procs: 1 0 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Mar18-2024 03:36:23 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 03:36:24 Nodes: 1 Procs: 1 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 03:36:25 Nodes: 1 Procs: 1 Mar18-2024 03:36:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 03:36:28 Nodes: 1 Procs: 1 Mar18-2024 03:36:28 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 03:36:29 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -5.01264622 -5.28487099 -5.34365321 -5.38138653 -5.38740328 -5.38999353 -5.39132589 -5.39304993 -5.39446653 -5.39481694 -5.39499554 -5.39548278 -5.39561870 -5.39573179 -5.39578924 -5.39580172 -5.39579956 -5.39581931 -5.39580542 -5.39582305 GEOMETRY CONVERGED