ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 21:24:43 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 Mar08-2024 21:24:43 Nodes: 1 Procs: 1 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 21:24:44 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 Mar08-2024 21:24:43 Nodes: 1 Procs: 1 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 0 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 21:24:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 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 Mar08-2024 21:24:43 Nodes: 1 Procs: 1 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 0 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Mar08-2024 21:24:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 21:24:48 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) 0.44 0.04 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 Mar08-2024 21:24:43 Nodes: 1 Procs: 1 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 0 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Mar08-2024 21:24:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 21:24:48 Nodes: 1 Procs: 1 Mar08-2024 21:24:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 21:24:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1263.227399999999 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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 Mar08-2024 21:24:48 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 21:24:45 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar08-2024 21:24:46 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar08-2024 21:24:44 1 1 Hydrogen TZP 1 1 -9.09295973 0.16623561 0.00100000 F 0.02991233 0.00066667 F 0.16623561 0.02991233 0.10397314 0.01000000 F 0.03109148 0.00666667 F Cartesian 1263.227399999999 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0.4532533E+00 3,-3 29 3 -1 -1.723164 1.648718 0.128177 Rho 0.1348240E+00 |GRAD(Rho)| 0.1224339E-15 GRAD(Rho)x 0.8847090E-16 GRAD(Rho)y -0.4232878E-16 GRAD(Rho)z 0.7328868E-16 Laplacian 0.4667126E+00 (-1/4)Del**2(Rho)) -0.1166782E+00 Diamond 0.8340040E+00 Metallicity 0.5234101E+01 Ellipticity 0.7304799E-01 Gb(Abramov) 0.1795696E+00 Vb(Abramov) -0.2424611E+00 Hb(Abramov) -0.6289149E-01 Ex_ueg -0.5105926E-01 Ec_ueg -0.7479226E-02 Delta_ex -0.4885501E-01 Delta_ec 0.1219477E-01 Delta_et -0.1598723E+00 Pxc 0.6826811E+01 Qxc -0.4006227E+01 3,-1 30 3 -1 -2.361598 2.657355 -0.307746 Rho 0.8882466E-01 |GRAD(Rho)| 0.8365962E-13 GRAD(Rho)x 0.4722054E-13 GRAD(Rho)y 0.4896037E-13 GRAD(Rho)z 0.4870355E-13 Laplacian 0.3349197E+00 (-1/4)Del**2(Rho)) -0.8372994E-01 Diamond 0.3533776E+00 Metallicity 0.3638271E+01 Ellipticity 0.4193757E-01 Gb(Abramov) 0.1065920E+00 Vb(Abramov) -0.1294540E+00 Hb(Abramov) -0.2286205E-01 Ex_ueg -0.2927048E-01 Ec_ueg -0.4653218E-02 Delta_ex -0.3160477E-01 Delta_ec 0.9309458E-02 Delta_et -0.1125879E+00 Pxc 0.6290373E+01 Qxc -0.3394910E+01 3,-1 31 3 -1 -1.158691 3.483180 -0.477707 Rho 0.1621148E+00 |GRAD(Rho)| 0.3774955E-11 GRAD(Rho)x -0.3728152E-11 GRAD(Rho)y 0.2645115E-12 GRAD(Rho)z -0.5302849E-12 Laplacian 0.5917483E+00 (-1/4)Del**2(Rho)) -0.1479371E+00 Diamond 0.1329469E+01 Metallicity 0.5612812E+01 Ellipticity 0.9672349E-01 Gb(Abramov) 0.2370152E+00 Vb(Abramov) -0.3260933E+00 Hb(Abramov) -0.8907813E-01 Ex_ueg -0.6528526E-01 Ec_ueg -0.9223491E-02 Delta_ex -0.6489665E-01 Delta_ec 0.1493299E-01 Delta_et -0.2013800E+00 Pxc 0.7078151E+01 Qxc -0.4345857E+01 3,-1 32 3 -1 -0.507818 2.462348 -0.034688 Rho 0.1221161E+00 |GRAD(Rho)| 0.2484844E-15 GRAD(Rho)x -0.6390017E-16 GRAD(Rho)y -0.2362477E-15 GRAD(Rho)z 0.4299200E-16 Laplacian 0.4312724E+00 (-1/4)Del**2(Rho)) -0.1078181E+00 Diamond 0.6822008E+00 Metallicity 0.4802673E+01 Ellipticity 0.8839465E-01 Gb(Abramov) 0.1581812E+00 Vb(Abramov) -0.2085444E+00 Hb(Abramov) -0.5036314E-01 Ex_ueg -0.4474545E-01 Ec_ueg -0.6683244E-02 Delta_ex -0.4405645E-01 Delta_ec 0.1148948E-01 Delta_et -0.1481064E+00 Pxc 0.6695170E+01 Qxc -0.3834503E+01 3,-1 33 3 -1 0.163331 3.592670 -1.195122 Rho 0.2162267E+00 |GRAD(Rho)| 0.3107696E-14 GRAD(Rho)x 0.8066464E-16 GRAD(Rho)y 0.8261621E-15 GRAD(Rho)z -0.2994783E-14 Laplacian 0.7724294E+00 (-1/4)Del**2(Rho)) -0.1931074E+00 Diamond 0.2425709E+01 Metallicity 0.6949227E+01 Ellipticity 0.2475842E-01 Gb(Abramov) 0.3523960E+00 Vb(Abramov) -0.5116847E+00 Hb(Abramov) -0.1592887E+00 Ex_ueg -0.9585117E-01 Ec_ueg -0.1281123E-01 Delta_ex -0.9092997E-01 Delta_ec 0.1776212E-01 Delta_et -0.2454939E+00 Pxc 0.7481806E+01 Qxc -0.5119321E+01 3,-1 34 3 -1 -0.009449 4.135449 0.241452 Rho 0.2146094E+00 |GRAD(Rho)| 0.6588366E-15 GRAD(Rho)x 0.1581309E-15 GRAD(Rho)y 0.3780071E-15 GRAD(Rho)z 0.5159176E-15 Laplacian 0.7688109E+00 (-1/4)Del**2(Rho)) -0.1922027E+00 Diamond 0.2391567E+01 Metallicity 0.6895117E+01 Ellipticity 0.2436028E-01 Gb(Abramov) 0.3490118E+00 Vb(Abramov) -0.5058209E+00 Hb(Abramov) -0.1568091E+00 Ex_ueg -0.9489648E-01 Ec_ueg -0.1270162E-01 Delta_ex -0.9032254E-01 Delta_ec 0.1770435E-01 Delta_et -0.2445303E+00 Pxc 0.7471210E+01 Qxc -0.5101714E+01 3,-1 35 3 -1 0.773107 2.928867 -0.027856 Rho 0.8190554E-01 |GRAD(Rho)| 0.3720575E-12 GRAD(Rho)x -0.2655295E-12 GRAD(Rho)y 0.2563362E-12 GRAD(Rho)z -0.4703929E-13 Laplacian 0.3477310E+00 (-1/4)Del**2(Rho)) -0.8693275E-01 Diamond 0.3451871E+00 Metallicity 0.3061201E+01 Ellipticity 0.2913245E-01 Gb(Abramov) 0.1023083E+00 Vb(Abramov) -0.1176838E+00 Hb(Abramov) -0.1537552E-01 Ex_ueg -0.2627057E-01 Ec_ueg -0.4242689E-02 Delta_ex -0.3248934E-01 Delta_ec 0.1033542E-01 Delta_et -0.1232962E+00 Pxc 0.6191962E+01 Qxc -0.3143494E+01 3,-1 36 3 -1 1.197464 -2.977134 -1.477231 Rho 0.3306610E-01 |GRAD(Rho)| 0.5822916E-16 GRAD(Rho)x 0.2026070E-16 GRAD(Rho)y 0.5279324E-16 GRAD(Rho)z -0.1389290E-16 Laplacian 0.1013966E+00 (-1/4)Del**2(Rho)) -0.2534915E-01 Diamond 0.4168642E-01 Metallicity 0.2315055E+01 Ellipticity 0.5466986E-01 Gb(Abramov) 0.2668022E-01 Vb(Abramov) -0.2801128E-01 Hb(Abramov) -0.1331065E-02 Ex_ueg -0.7838430E-02 Ec_ueg -0.1502818E-02 Delta_ex -0.8459753E-02 Delta_ec 0.4684301E-02 Delta_et -0.4419787E-01 Pxc 0.5215822E+01 Qxc -0.1805980E+01 3,-1 37 3 +1 1.299649 -2.803972 -0.653501 Rho 0.1437808E-01 |GRAD(Rho)| 0.3747449E-17 GRAD(Rho)x 0.9589660E-18 GRAD(Rho)y -0.2997249E-17 GRAD(Rho)z -0.2034761E-17 Laplacian 0.5982153E-01 (-1/4)Del**2(Rho)) -0.1495538E-01 Diamond 0.2880232E-02 Metallicity 0.9793180E+00 Ellipticity -0.1455501E+01 Gb(Abramov) 0.1241127E-01 Vb(Abramov) -0.9867152E-02 Hb(Abramov) 0.2544115E-02 Ex_ueg -0.2582178E-02 Ec_ueg -0.5704329E-03 Delta_ex -0.3041458E-02 Delta_ec 0.6984853E-03 Delta_et -0.5525575E-02 Pxc 0.4526699E+01 Qxc -0.4354363E+01 3,+1 38 3 -1 0.721452 -3.236235 0.523039 Rho 0.1229772E+00 |GRAD(Rho)| 0.2729711E-15 GRAD(Rho)x -0.1865234E-15 GRAD(Rho)y -0.1261469E-15 GRAD(Rho)z -0.1543023E-15 Laplacian 0.5109906E+00 (-1/4)Del**2(Rho)) -0.1277477E+00 Diamond 0.8261995E+00 Metallicity 0.4101173E+01 Ellipticity 0.1386706E-01 Gb(Abramov) 0.1724843E+00 Vb(Abramov) -0.2172210E+00 Hb(Abramov) -0.4473666E-01 Ex_ueg -0.4516667E-01 Ec_ueg -0.6736840E-02 Delta_ex -0.5243118E-01 Delta_ec 0.1384668E-01 Delta_et -0.1791448E+00 Pxc 0.6704429E+01 Qxc -0.3786553E+01 3,-1 39 3 -1 2.061926 -2.187776 0.643910 Rho 0.1561660E+00 |GRAD(Rho)| 0.6446464E-15 GRAD(Rho)x -0.3388132E-15 GRAD(Rho)y -0.5386587E-15 GRAD(Rho)z 0.1030602E-15 Laplacian 0.6373293E+00 (-1/4)Del**2(Rho)) -0.1593323E+00 Diamond 0.1365055E+01 Metallicity 0.4896585E+01 Ellipticity 0.3050863E-01 Gb(Abramov) 0.2362523E+00 Vb(Abramov) -0.3131722E+00 Hb(Abramov) -0.7691995E-01 Ex_ueg -0.6211078E-01 Ec_ueg -0.8839387E-02 Delta_ex -0.6921563E-01 Delta_ec 0.1616836E-01 Delta_et -0.2168026E+00 Pxc 0.7026594E+01 Qxc -0.4280930E+01 3,-1 40 3 -1 3.854132 2.125034 0.849573 Rho 0.2255247E+00 |GRAD(Rho)| 0.9885019E-12 GRAD(Rho)x -0.5067917E-12 GRAD(Rho)y -0.1698004E-12 GRAD(Rho)z -0.8315444E-12 Laplacian 0.8187713E+00 (-1/4)Del**2(Rho)) -0.2046928E+00 Diamond 0.2686253E+01 Metallicity 0.7032464E+01 Ellipticity 0.4992360E-02 Gb(Abramov) 0.3763777E+00 Vb(Abramov) -0.5480626E+00 Hb(Abramov) -0.1716849E+00 Ex_ueg -0.1013858E+00 Ec_ueg -0.1344422E-01 Delta_ex -0.9733175E-01 Delta_ec 0.1841243E-01 Delta_et -0.2543473E+00 Pxc 0.7541220E+01 Qxc -0.5286198E+01 3,-1 41 3 -1 3.761926 2.500201 -0.634803 Rho 0.2281003E+00 |GRAD(Rho)| 0.7167605E-15 GRAD(Rho)x 0.3283506E-15 GRAD(Rho)y 0.4524376E-15 GRAD(Rho)z -0.4485886E-15 Laplacian 0.8317541E+00 (-1/4)Del**2(Rho)) -0.2079385E+00 Diamond 0.2768017E+01 Metallicity 0.7054961E+01 Ellipticity 0.9300027E-02 Gb(Abramov) 0.3831254E+00 Vb(Abramov) -0.5583122E+00 Hb(Abramov) -0.1751868E+00 Ex_ueg -0.1029326E+00 Ec_ueg -0.1362040E-01 Delta_ex -0.9917618E-01 Delta_ec 0.1865973E-01 Delta_et -0.2579749E+00 Pxc 0.7557236E+01 Qxc -0.5314984E+01 3,-1 42 3 -1 -2.795307 0.709108 0.331353 Rho 0.1348433E+00 |GRAD(Rho)| 0.3382498E-14 GRAD(Rho)x -0.1559650E-15 GRAD(Rho)y 0.3271499E-14 GRAD(Rho)z -0.8451424E-15 Laplacian 0.5791772E+00 (-1/4)Del**2(Rho)) -0.1447943E+00 Diamond 0.1026466E+01 Metallicity 0.4218754E+01 Ellipticity 0.1047290E-01 Gb(Abramov) 0.1983381E+00 Vb(Abramov) -0.2518819E+00 Hb(Abramov) -0.5354382E-01 Ex_ueg -0.5106904E-01 Ec_ueg -0.7480447E-02 Delta_ex -0.6053005E-01 Delta_ec 0.1495474E-01 Delta_et -0.1957100E+00 Pxc 0.6827003E+01 Qxc -0.4047549E+01 3,-1 43 3 -1 -3.179554 1.572248 -0.812603 Rho 0.2173989E+00 |GRAD(Rho)| 0.1830844E-15 GRAD(Rho)x -0.4193152E-16 GRAD(Rho)y 0.5777442E-16 GRAD(Rho)z -0.1685934E-15 Laplacian 0.7808482E+00 (-1/4)Del**2(Rho)) -0.1952121E+00 Diamond 0.2469347E+01 Metallicity 0.6936529E+01 Ellipticity 0.2870922E-01 Gb(Abramov) 0.3558237E+00 Vb(Abramov) -0.5164354E+00 Hb(Abramov) -0.1606117E+00 Ex_ueg -0.9654466E-01 Ec_ueg -0.1289078E-01 Delta_ex -0.9205649E-01 Delta_ec 0.1794142E-01 Delta_et -0.2481081E+00 Pxc 0.7489438E+01 Qxc -0.5130947E+01 3,-1 44 3 -1 -3.307316 2.082596 0.653797 Rho 0.2156179E+00 |GRAD(Rho)| 0.1326198E-15 GRAD(Rho)x 0.7345470E-16 GRAD(Rho)y 0.7060867E-16 GRAD(Rho)z 0.8489303E-16 Laplacian 0.7709126E+00 (-1/4)Del**2(Rho)) -0.1927282E+00 Diamond 0.2411995E+01 Metallicity 0.6930257E+01 Ellipticity 0.2617722E-01 Gb(Abramov) 0.3510947E+00 Vb(Abramov) -0.5094613E+00 Hb(Abramov) -0.1583666E+00 Ex_ueg -0.9549152E-01 Ec_ueg -0.1276996E-01 Delta_ex -0.9068089E-01 Delta_ec 0.1773302E-01 Delta_et -0.2450154E+00 Pxc 0.7477827E+01 Qxc -0.5113674E+01 3,-1 45 3 -1 -1.810654 -1.988433 0.455771 Rho 0.1323585E+00 |GRAD(Rho)| 0.5816303E-15 GRAD(Rho)x -0.4637946E-15 GRAD(Rho)y 0.8543174E-16 GRAD(Rho)z -0.3404259E-15 Laplacian 0.4722940E+00 (-1/4)Del**2(Rho)) -0.1180735E+00 Diamond 0.8232039E+00 Metallicity 0.5015569E+01 Ellipticity 0.8819682E-01 Gb(Abramov) 0.1774166E+00 Vb(Abramov) -0.2367598E+00 Hb(Abramov) -0.5934313E-01 Ex_ueg -0.4981812E-01 Ec_ueg -0.7323956E-02 Delta_ex -0.4919245E-01 Delta_ec 0.1234783E-01 Delta_et -0.1613143E+00 Pxc 0.6802078E+01 Qxc -0.3983894E+01 3,-1 46 3 -1 -2.404117 -2.983265 -0.057176 Rho 0.1255201E+00 |GRAD(Rho)| 0.3405649E-12 GRAD(Rho)x 0.1744844E-12 GRAD(Rho)y -0.2716875E-12 GRAD(Rho)z -0.1082848E-12 Laplacian 0.4730336E+00 (-1/4)Del**2(Rho)) -0.1182584E+00 Diamond 0.7791126E+00 Metallicity 0.4583988E+01 Ellipticity 0.7218495E-01 Gb(Abramov) 0.1691881E+00 Vb(Abramov) -0.2201179E+00 Hb(Abramov) -0.5092972E-01 Ex_ueg -0.4641620E-01 Ec_ueg -0.6895401E-02 Delta_ex -0.4871398E-01 Delta_ec 0.1264941E-01 Delta_et -0.1640478E+00 Pxc 0.6731473E+01 Qxc -0.3851086E+01 3,-1 47 3 -1 -1.172983 -3.753767 -0.044716 Rho 0.1474470E+00 |GRAD(Rho)| 0.3334895E-15 GRAD(Rho)x -0.3302480E-15 GRAD(Rho)y -0.8136598E-17 GRAD(Rho)z -0.4566524E-16 Laplacian 0.5558228E+00 (-1/4)Del**2(Rho)) -0.1389557E+00 Diamond 0.1116459E+01 Metallicity 0.5101957E+01 Ellipticity 0.8591368E-01 Gb(Abramov) 0.2107948E+00 Vb(Abramov) -0.2826339E+00 Hb(Abramov) -0.7183911E-01 Ex_ueg -0.5753071E-01 Ec_ueg -0.8280288E-02 Delta_ex -0.5957229E-01 Delta_ec 0.1440047E-01 Delta_et -0.1917716E+00 Pxc 0.6947912E+01 Qxc -0.4136831E+01 3,-1 48 3 +1 -1.536530 -2.846375 0.215130 Rho 0.4820858E-01 |GRAD(Rho)| 0.1798711E-15 GRAD(Rho)x -0.1040317E-15 GRAD(Rho)y -0.1274467E-15 GRAD(Rho)z -0.7272087E-16 Laplacian 0.1788015E+00 (-1/4)Del**2(Rho)) -0.4470037E-01 Diamond 0.4182364E-01 Metallicity 0.2461024E+01 Ellipticity -0.2911784E+01 Gb(Abramov) 0.4813503E-01 Vb(Abramov) -0.5156969E-01 Hb(Abramov) -0.3434661E-02 Ex_ueg -0.1295838E-01 Ec_ueg -0.2316093E-02 Delta_ex -0.1257280E-01 Delta_ec 0.1739669E-02 Delta_et -0.1725868E-01 Pxc 0.5594933E+01 Qxc -0.7227124E+01 3,+1 49 3 -1 3.138597 -0.566145 -0.052163 Rho 0.1013017E+00 |GRAD(Rho)| 0.2317885E-15 GRAD(Rho)x 0.2706778E-16 GRAD(Rho)y -0.2173961E-15 GRAD(Rho)z 0.7571119E-16 Laplacian 0.4012166E+00 (-1/4)Del**2(Rho)) -0.1003041E+00 Diamond 0.5135969E+00 Metallicity 0.3780901E+01 Ellipticity 0.3829599E-01 Gb(Abramov) 0.1300761E+00 Vb(Abramov) -0.1598481E+00 Hb(Abramov) -0.2977196E-01 Ex_ueg -0.3487711E-01 Ec_ueg -0.5403970E-02 Delta_ex -0.3933112E-01 Delta_ec 0.1135857E-01 Delta_et -0.1417109E+00 Pxc 0.6453980E+01 Qxc -0.3462684E+01 3,-1 50 3 -1 2.421679 -0.822067 1.140570 Rho 0.2264823E+00 |GRAD(Rho)| 0.5653144E-15 GRAD(Rho)x 0.1136244E-15 GRAD(Rho)y -0.4599186E-15 GRAD(Rho)z -0.3084555E-15 Laplacian 0.8353643E+00 (-1/4)Del**2(Rho)) -0.2088411E+00 Diamond 0.2754228E+01 Metallicity 0.6941625E+01 Ellipticity 0.1982609E-01 Gb(Abramov) 0.3808434E+00 Vb(Abramov) -0.5528458E+00 Hb(Abramov) -0.1720024E+00 Ex_ueg -0.1019602E+00 Ec_ueg -0.1350968E-01 Delta_ex -0.9941074E-01 Delta_ec 0.1875779E-01 Delta_et -0.2591528E+00 Pxc 0.7547197E+01 Qxc -0.5299703E+01 3,-1 51 3 -1 -2.828716 -1.029603 0.403728 Rho 0.1364547E+00 |GRAD(Rho)| 0.9113467E-15 GRAD(Rho)x 0.4450777E-16 GRAD(Rho)y -0.8995625E-15 GRAD(Rho)z -0.1391370E-15 Laplacian 0.5717045E+00 (-1/4)Del**2(Rho)) -0.1429261E+00 Diamond 0.1046176E+01 Metallicity 0.4359357E+01 Ellipticity 0.1293815E-01 Gb(Abramov) 0.1991284E+00 Vb(Abramov) -0.2553307E+00 Hb(Abramov) -0.5620230E-01 Ex_ueg -0.5188436E-01 Ec_ueg -0.7582143E-02 Delta_ex -0.6012959E-01 Delta_ec 0.1509038E-01 Delta_et -0.1985969E+00 Pxc 0.6842968E+01 Qxc -0.3984630E+01 3,-1 52 3 -1 -0.103184 -4.460617 0.733133 Rho 0.2269681E+00 |GRAD(Rho)| 0.3302537E-15 GRAD(Rho)x 0.2900918E-16 GRAD(Rho)y -0.5106592E-16 GRAD(Rho)z 0.3249896E-15 Laplacian 0.8318485E+00 (-1/4)Del**2(Rho)) -0.2079621E+00 Diamond 0.2748939E+01 Metallicity 0.6995903E+01 Ellipticity 0.2437908E-01 Gb(Abramov) 0.3811219E+00 Vb(Abramov) -0.5542816E+00 Hb(Abramov) -0.1731597E+00 Ex_ueg -0.1022519E+00 Ec_ueg -0.1354291E-01 Delta_ex -0.9904296E-01 Delta_ec 0.1865935E-01 Delta_et -0.2577869E+00 Pxc 0.7550219E+01 Qxc -0.5307954E+01 3,-1 53 3 -1 0.182373 -3.827763 -0.695452 Rho 0.2188955E+00 |GRAD(Rho)| 0.1042087E-15 GRAD(Rho)x 0.2379824E-16 GRAD(Rho)y -0.2719992E-16 GRAD(Rho)z 0.9774083E-16 Laplacian 0.7966788E+00 (-1/4)Del**2(Rho)) -0.1991697E+00 Diamond 0.2529628E+01 Metallicity 0.6876875E+01 Ellipticity 0.1520800E-01 Gb(Abramov) 0.3610573E+00 Vb(Abramov) -0.5229450E+00 Hb(Abramov) -0.1618876E+00 Ex_ueg -0.9743180E-01 Ec_ueg -0.1299243E-01 Delta_ex -0.9402497E-01 Delta_ec 0.1815525E-01 Delta_et -0.2507290E+00 Pxc 0.7499120E+01 Qxc -0.5178941E+01 3,-1 54 3 -1 -0.571300 -2.757196 0.471581 Rho 0.1370342E+00 |GRAD(Rho)| 0.4894659E-15 GRAD(Rho)x -0.2198288E-15 GRAD(Rho)y 0.4244516E-15 GRAD(Rho)z 0.1053235E-15 Laplacian 0.4846743E+00 (-1/4)Del**2(Rho)) -0.1211686E+00 Diamond 0.8845762E+00 Metallicity 0.5178588E+01 Ellipticity 0.9250320E-01 Gb(Abramov) 0.1853594E+00 Vb(Abramov) -0.2495502E+00 Hb(Abramov) -0.6419083E-01 Ex_ueg -0.5217834E-01 Ec_ueg -0.7618754E-02 Delta_ex -0.5095120E-01 Delta_ec 0.1264237E-01 Delta_et -0.1662177E+00 Pxc 0.6848671E+01 Qxc -0.4030193E+01 3,-1 55 3 -1 2.394038 -1.565039 -0.541315 Rho 0.1295938E+00 |GRAD(Rho)| 0.1566571E-12 GRAD(Rho)x -0.8728840E-13 GRAD(Rho)y -0.1295776E-12 GRAD(Rho)z -0.1148178E-13 Laplacian 0.4698273E+00 (-1/4)Del**2(Rho)) -0.1174568E+00 Diamond 0.8090455E+00 Metallicity 0.4867608E+01 Ellipticity 0.1497870E+00 Gb(Abramov) 0.1735935E+00 Vb(Abramov) -0.2297302E+00 Hb(Abramov) -0.5613668E-01 Ex_ueg -0.4843555E-01 Ec_ueg -0.7150324E-02 Delta_ex -0.4881576E-01 Delta_ec 0.1257575E-01 Delta_et -0.1641613E+00 Pxc 0.6773896E+01 Qxc -0.3881739E+01 3,-1 56 3 -1 -3.177818 -1.927255 -0.716168 Rho 0.2276806E+00 |GRAD(Rho)| 0.9804559E-13 GRAD(Rho)x 0.3490323E-13 GRAD(Rho)y -0.1115308E-13 GRAD(Rho)z 0.9094125E-13 Laplacian 0.8371245E+00 (-1/4)Del**2(Rho)) -0.2092811E+00 Diamond 0.2782895E+01 Metallicity 0.6988220E+01 Ellipticity 0.2561705E-01 Gb(Abramov) 0.3832712E+00 Vb(Abramov) -0.5572612E+00 Hb(Abramov) -0.1739900E+00 Ex_ueg -0.1026801E+00 Ec_ueg -0.1359167E-01 Delta_ex -0.9978693E-01 Delta_ec 0.1882256E-01 Delta_et -0.2603364E+00 Pxc 0.7554639E+01 Qxc -0.5301455E+01 3,-1 57 3 +1 -1.549699 2.516933 -0.171110 Rho 0.4318320E-01 |GRAD(Rho)| 0.7013990E-16 GRAD(Rho)x -0.3412571E-16 GRAD(Rho)y -0.5848742E-16 GRAD(Rho)z 0.1828283E-16 Laplacian 0.1584045E+00 (-1/4)Del**2(Rho)) -0.3960112E-01 Diamond 0.3113564E-01 Metallicity 0.2312263E+01 Ellipticity -0.2478066E+01 Gb(Abramov) 0.4166211E-01 Vb(Abramov) -0.4372310E-01 Hb(Abramov) -0.2060992E-02 Ex_ueg -0.1118935E-01 Ec_ueg -0.2041684E-02 Delta_ex -0.1075264E-01 Delta_ec 0.1482373E-02 Delta_et -0.1449173E-01 Pxc 0.5480451E+01 Qxc -0.7253662E+01 3,+1 58 3 -1 3.534184 -1.821955 0.702587 Rho 0.2300153E+00 |GRAD(Rho)| 0.2395932E-15 GRAD(Rho)x -0.1494031E-15 GRAD(Rho)y 0.1417052E-15 GRAD(Rho)z 0.1224877E-15 Laplacian 0.8300808E+00 (-1/4)Del**2(Rho)) -0.2075202E+00 Diamond 0.2796521E+01 Metallicity 0.7168375E+01 Ellipticity 0.2174535E-01 Gb(Abramov) 0.3862772E+00 Vb(Abramov) -0.5650343E+00 Hb(Abramov) -0.1787570E+00 Ex_ueg -0.1040864E+00 Ec_ueg -0.1375163E-01 Delta_ex -0.9922646E-01 Delta_ec 0.1863890E-01 Delta_et -0.2580455E+00 Pxc 0.7569023E+01 Qxc -0.5323623E+01 3,-1 59 3 -1 -3.496297 -2.336024 0.764499 Rho 0.2274820E+00 |GRAD(Rho)| 0.1081651E-13 GRAD(Rho)x 0.7708894E-14 GRAD(Rho)y 0.3523630E-14 GRAD(Rho)z -0.6719668E-14 Laplacian 0.8260985E+00 (-1/4)Del**2(Rho)) -0.2065246E+00 Diamond 0.2742659E+01 Metallicity 0.7071198E+01 Ellipticity 0.2131549E-01 Gb(Abramov) 0.3810792E+00 Vb(Abramov) -0.5556338E+00 Hb(Abramov) -0.1745546E+00 Ex_ueg -0.1025607E+00 Ec_ueg -0.1357807E-01 Delta_ex -0.9844632E-01 Delta_ec 0.1857218E-01 Delta_et -0.2568331E+00 Pxc 0.7553408E+01 Qxc -0.5300740E+01 3,-1 60 3 -1 2.435623 2.248874 0.156787 Rho 0.1891522E+00 |GRAD(Rho)| 0.1029399E-14 GRAD(Rho)x 0.9483516E-15 GRAD(Rho)y 0.3655930E-15 GRAD(Rho)z 0.1631995E-15 Laplacian 0.7759659E+00 (-1/4)Del**2(Rho)) -0.1939915E+00 Diamond 0.2038664E+01 Metallicity 0.5535068E+01 Ellipticity 0.2366362E-01 Gb(Abramov) 0.3082870E+00 Vb(Abramov) -0.4225825E+00 Hb(Abramov) -0.1142955E+00 Ex_ueg -0.8019248E-01 Ec_ueg -0.1099538E-01 Delta_ex -0.8801214E-01 Delta_ec 0.1803803E-01 Delta_et -0.2451483E+00 Pxc 0.7293289E+01 Qxc -0.4879256E+01 3,-1 61 3 -1 3.455786 1.015286 -0.243561 Rho 0.1743355E+00 |GRAD(Rho)| 0.3074729E-14 GRAD(Rho)x -0.3110136E-15 GRAD(Rho)y 0.2950927E-14 GRAD(Rho)z 0.8057655E-15 Laplacian 0.6740152E+00 (-1/4)Del**2(Rho)) -0.1685038E+00 Diamond 0.1631690E+01 Metallicity 0.5562284E+01 Ellipticity 0.5055574E-01 Gb(Abramov) 0.2685469E+00 Vb(Abramov) -0.3685900E+00 Hb(Abramov) -0.1000431E+00 Ex_ueg -0.7192825E-01 Ec_ueg -0.1001913E-01 Delta_ex -0.7509881E-01 Delta_ec 0.1639451E-01 Delta_et -0.2222166E+00 Pxc 0.7179089E+01 Qxc -0.4580730E+01 3,-1 62 3 -1 1.720519 -2.298555 -1.521537 Rho 0.3242006E+00 |GRAD(Rho)| 0.4846048E-15 GRAD(Rho)x 0.2192968E-17 GRAD(Rho)y -0.4700686E-15 GRAD(Rho)z -0.1177819E-15 Laplacian -0.1612541E+01 (-1/4)Del**2(Rho)) 0.4031353E+00 Diamond 0.5723114E+01 Metallicity -0.6538208E+01 Ellipticity 0.6087434E-02 Gb(Abramov) 0.1705402E+00 Vb(Abramov) -0.7442157E+00 Hb(Abramov) -0.5736755E+00 Ex_ueg -0.1644890E+00 Ec_ueg -0.2045440E-01 Delta_ex 0.1614105E+00 Delta_ec 0.5625146E-01 Delta_et -0.1342492E+01 Pxc 0.8041742E+01 Qxc 0.2869445E+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 58 34 35 33 31 32 51 42 52 47 38 53 54 46 59 56 45 60 61 40 41 55 62 39 49 50 44 30 43 29 36 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 1.760584 1.761640 2.125614 1.758697 1.877360 1.997982 1.949249 1.927227 1.765812 1.938090 1.992753 1.780699 1.975912 2.002233 1.764899 1.764626 1.989591 1.820281 1.862535 1.767682 1.762421 1.995679 0.993362 1.899360 2.075678 1.767386 1.759775 2.120826 1.756481 1.959287 1.845991 1.760604 1.761689 2.126022 1.758759 1.877621 1.998076 1.949544 1.927580 1.765821 1.938321 1.993192 1.780719 1.976021 2.002494 1.764910 1.764649 1.989785 1.820570 1.862929 1.767698 1.762416 1.996381 0.993502 1.899978 2.075891 1.767442 1.759824 2.121188 1.756542 1.959543 1.851406 23 21 25 22 23 23 23 23 21 23 25 22 23 23 22 22 23 22 23 23 21 23 19 23 25 23 21 25 22 23 24 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 O Mo O W O W O W O W O Mo O O O O O O O O O O O O O O O H -0.8574 2.0754 -0.9612 2.3007 -0.8007 2.2986 -0.8623 2.3157 -0.8631 2.3623 -0.7990 2.1065 -0.9558 -0.7951 -0.9915 -1.0047 -1.0146 -0.8647 -0.8963 -0.8802 -0.9244 -0.8852 -0.8493 -0.7833 -0.9822 -0.8548 -0.9261 0.2926 1.9567 2.0031 1.9295 2.1267 1.9638 2.1222 1.9540 2.1013 1.8742 2.1220 1.9651 1.9843 1.9349 1.9649 1.9360 1.9295 1.9382 1.9544 1.9549 1.9567 1.9425 1.9558 1.9558 1.9662 1.9435 1.9589 1.9487 0.5594 4.8681 6.1913 5.0054 6.1576 4.8083 6.1576 4.8766 6.1582 4.9571 6.1428 4.8050 6.1881 4.9917 4.8011 5.0213 5.0447 5.0433 4.8783 4.9097 4.8912 4.9524 4.8962 4.8613 4.7877 5.0035 4.8623 4.9469 0.1480 0.0326 3.7302 0.0263 3.3870 0.0286 3.3940 0.0317 3.3983 0.0319 3.3455 0.0290 3.7211 0.0292 0.0291 0.0342 0.0306 0.0331 0.0320 0.0316 0.0322 0.0295 0.0331 0.0322 0.0295 0.0352 0.0336 0.0305 0.0000 0.0000 0.0000 0.0000 14.0280 0.0000 14.0277 0.0000 14.0266 0.0000 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 O Mo O W O W O W O W O Mo O O O O O O O O O O O O O O O H -0.903900 3.093864 -1.116682 2.420438 -1.087241 2.414155 -0.915903 2.377628 -0.680015 2.441733 -1.081459 3.093150 -1.058323 -1.085019 -1.003474 -0.981460 -0.988073 -0.915387 -0.939484 -0.924866 -1.214483 -0.860967 -0.905183 -1.068212 -1.001080 -0.908729 -1.216998 0.015970 -0.803375 2.304308 -0.864430 1.904103 -0.880720 1.922214 -0.819854 1.902147 -0.821455 1.941374 -0.879262 2.302745 -0.815801 -0.864752 -0.848324 -0.780604 -0.791965 -0.816770 -0.841502 -0.822885 -1.001812 -0.773930 -0.794379 -0.847211 -0.766456 -0.790044 -0.942068 0.290707 -0.789241 2.449973 -0.934726 2.006083 -0.919777 2.049365 -0.812672 2.005489 -0.792141 2.012732 -0.895999 2.447236 -0.847081 -0.916029 -0.873637 -0.848971 -0.861039 -0.820490 -0.862256 -0.829884 -0.989091 -0.795790 -0.813427 -0.888393 -0.882184 -0.789724 -1.075031 0.266706 -1.32228259 -0.60412699 -0.99044968 1.75908818 -61.42460934 -28.02081644 -11.93228675 -70.99833250 14.26401886 132.42294185 -176.1296 227.6956 -56.9113 -209.4894 -33.5296 -248.3643 Mar08-2024 21:24:43 Nodes: 1 Procs: 1 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 0 Mar08-2024 21:24:44 Nodes: 1 Procs: 1 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 21:24:45 Nodes: 1 Procs: 1 Mar08-2024 21:24:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 21:24:48 Nodes: 1 Procs: 1 Mar08-2024 21:24:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 21:24:49 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -9.09295973 -9.10880758 -9.11512801 -9.11980140 -9.12130465 -9.12367536 -9.12376160 -9.12494146 -9.12551217 -9.12576277 -9.12582851 -9.12609891 -9.12623087 -9.12632879 -9.12650781 -9.12660382 -9.12663331 -9.12667580 -9.12671961 -9.12674084 -9.12670530 -9.12673958 -9.12676253 -9.12679190 -9.12675670 -9.12672544 -9.12654329 -9.12655949 -9.12643725 -9.12645609 -9.12632924 -9.12633529 -9.12629617 -9.12623938 -9.12620115 -9.12618964 -9.12620331 -9.12630392 -9.12635992 -9.12639395 -9.12636385 -9.12646989 -9.12646043 -9.12643838 -9.12652552 -9.12658465 -9.12661416 -9.12666127 -9.12663084 -9.12661651 -9.12650820 -9.12647688 -9.12638768 -9.12593615 -9.12624284 -9.12637169 -9.12641136 -9.12629242 -9.12629743 -9.12644607 -9.12637312 -9.12648663 -9.12665577 -9.12676818 -9.12695174 -9.12711752 -9.12717965 -9.12721392 -9.12720703 -9.12721596 -9.12722196 -9.12722169 GEOMETRY CONVERGED