ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:47:19 Molybdenum (TZP, 3d frozen) 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 05:47:19 Nodes: 1 Procs: 1 Mar08-2024 05:47:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:47:21 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 05:47:19 Nodes: 1 Procs: 1 Mar08-2024 05:47:20 Nodes: 1 Procs: 1 0 Mar08-2024 05:47:21 Nodes: 1 Procs: 1 Mar08-2024 05:47:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:47:23 Molybdenum (TZP, 3d 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) 0.44 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 05:47:19 Nodes: 1 Procs: 1 Mar08-2024 05:47:20 Nodes: 1 Procs: 1 0 Mar08-2024 05:47:21 Nodes: 1 Procs: 1 Mar08-2024 05:47:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 05:47:23 Nodes: 1 Procs: 1 Mar08-2024 05:47:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 05:47:24 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 607.6146000000002 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11.114247 0.194462 0.409115 44.722192 2.651678 0.147088 2.221381 8.221393 3.150471 1.316924 90.944061 128.943463 12.945769 2120.635955 2011.757347 34.012509 655.137576 390.876838 119.428881 56.409614 3.515296 -71.900 -66.147 -56.294 83.989 -30.441 -29.723 -0.001 0.001 0.001 0.003 0.001 0.028 -0.005 -0.011 -0.099 0.040 0.120 10.302 0.00428262 -0.00056416 -0.00056177 16.042342 16.087730 16.802589 1.000000 298.150000 5115.4557 6492.2482 10295.3022 1 NOSYM 298.15 45.107 34.191 41.601 120.899 0.889 0.889 24.409 26.187 2.981 2.981 38.167 44.129 607.6146000000002 AuxInfo=1/0/N:6;1;2;5;7;8;9;10;11;12;3;4/rA:12nOOWWOMoO1O1O1O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;/rC:-2.5387,-.6909,-1.0202;-.9157,1.8095,-.2458;-2.6723,1.1306,-.4721;-1.0316,-1.8139,-1.3422;.5345,-.7881,-1.0363;.8229,1.033,-.4974;-1.0677,-3.1871,-.2941;1.7224,1.8882,-1.681;1.7354,1.098,.9534;-3.5289,2.0564,-1.6528;-3.5594,1.2557,1.0054;-1.0528,-2.4175,-2.961;/R:/0/N:6,8,9,7,12,10,11,5,2,1,4,3/E:(2,3)(4,5,6,7)(8,9)(11,12)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -9.013 -8.898 -8.820 -8.527 -8.518 -8.470 -8.437 -8.046 -7.749 -7.729 -4.560 -4.073 -3.965 -3.867 -2.998 -2.600 -2.263 -2.210 -1.636 -1.490 A A A A A A A A A A A A A A A A A A A A 0.00000000017518 0.00013236543065 0.00010545977617 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 8 74 74 42 -2.538705 -0.690902 -1.020221 -0.915661 1.809527 -0.245829 0.534509 -0.788081 -1.036320 -1.067711 -3.187106 -0.294141 1.722403 1.888248 -1.681026 1.735425 1.097953 0.953372 -3.528854 2.056419 -1.652768 -3.559399 1.255698 1.005366 -1.052835 -2.417540 -2.960966 -2.672324 1.130621 -0.472064 -1.031605 -1.813877 -1.342219 0.822857 1.033040 -0.497384 1 3 -3 -2.538705 -0.690902 -1.020221 Rho 0.3188419E+03 3,-3 2 3 -3 -0.915661 1.809527 -0.245829 Rho 0.3189054E+03 3,-3 3 3 -3 0.534509 -0.788081 -1.036320 Rho 0.3189038E+03 3,-3 4 3 -3 -1.067711 -3.187106 -0.294141 Rho 0.3194023E+03 3,-3 5 3 -3 1.722403 1.888248 -1.681026 Rho 0.3195593E+03 3,-3 6 3 -3 1.735425 1.097953 0.953372 Rho 0.3195603E+03 3,-3 7 3 -3 -3.528854 2.056419 -1.652768 Rho 0.3194024E+03 3,-3 8 3 -3 -3.559399 1.255698 1.005366 Rho 0.3194027E+03 3,-3 9 3 -3 -1.052835 -2.417540 -2.960966 Rho 0.3194024E+03 3,-3 10 3 -3 -2.672324 1.130621 -0.472064 Rho 0.4361414E+07 3,-3 11 3 -3 -1.031605 -1.813877 -1.342219 Rho 0.4361414E+07 3,-3 12 3 -3 0.822857 1.033040 -0.497384 Rho 0.1240642E+06 3,-3 13 3 -1 -1.826400 -1.205473 -1.167573 Rho 0.1499924E+00 |GRAD(Rho)| 0.3651391E-15 GRAD(Rho)x 0.3057450E-15 GRAD(Rho)y -0.1990595E-15 GRAD(Rho)z 0.1489423E-16 Laplacian 0.6335894E+00 (-1/4)Del**2(Rho)) -0.1583974E+00 Diamond 0.1279751E+01 Metallicity 0.4605258E+01 Ellipticity 0.2257044E-01 Gb(Abramov) 0.2271750E+00 Vb(Abramov) -0.2959527E+00 Hb(Abramov) -0.6877765E-01 Ex_ueg -0.5885870E-01 Ec_ueg -0.8443027E-02 Delta_ex -0.6799944E-01 Delta_ec 0.1600219E-01 Delta_et -0.2128494E+00 Pxc 0.6971280E+01 Qxc -0.4249384E+01 3,-1 14 3 +1 -0.956136 0.119782 -0.767318 Rho 0.8953439E-02 |GRAD(Rho)| 0.3841684E-13 GRAD(Rho)x -0.3387150E-13 GRAD(Rho)y -0.1737991E-13 GRAD(Rho)z -0.5149152E-14 Laplacian 0.2808203E-01 (-1/4)Del**2(Rho)) -0.7020507E-02 Diamond 0.6109686E-03 Metallicity 0.9473297E+00 Ellipticity -0.1366505E+01 Gb(Abramov) 0.5788794E-02 Vb(Abramov) -0.4557081E-02 Hb(Abramov) 0.1231713E-02 Ex_ueg -0.1373109E-02 Ec_ueg -0.3208215E-03 Delta_ex -0.1217940E-02 Delta_ec 0.2556697E-03 Delta_et -0.1877541E-02 Pxc 0.4279976E+01 Qxc -0.4763724E+01 3,+1 15 3 -1 -0.100475 1.429974 -0.369215 Rho 0.1359410E+00 |GRAD(Rho)| 0.7113960E-15 GRAD(Rho)x 0.6503993E-15 GRAD(Rho)y -0.2785857E-15 GRAD(Rho)z -0.7385788E-16 Laplacian 0.5751616E+00 (-1/4)Del**2(Rho)) -0.1437904E+00 Diamond 0.1021876E+01 Metallicity 0.4306000E+01 Ellipticity 0.2205737E-01 Gb(Abramov) 0.1990538E+00 Vb(Abramov) -0.2543173E+00 Hb(Abramov) -0.5526344E-01 Ex_ueg -0.5162408E-01 Ec_ueg -0.7549703E-02 Delta_ex -0.6014423E-01 Delta_ec 0.1467082E-01 Delta_et -0.1919306E+00 Pxc 0.6837895E+01 Qxc -0.4099582E+01 3,-1 16 3 -1 0.656128 0.074608 -0.781026 Rho 0.1357804E+00 |GRAD(Rho)| 0.8290943E-16 GRAD(Rho)x 0.4424222E-16 GRAD(Rho)y -0.6722053E-17 GRAD(Rho)z 0.6979551E-16 Laplacian 0.5744606E+00 (-1/4)Del**2(Rho)) -0.1436151E+00 Diamond 0.1019289E+01 Metallicity 0.4302770E+01 Ellipticity 0.2178572E-01 Gb(Abramov) 0.1987339E+00 Vb(Abramov) -0.2538527E+00 Hb(Abramov) -0.5511877E-01 Ex_ueg -0.5154278E-01 Ec_ueg -0.7539566E-02 Delta_ex -0.6005486E-01 Delta_ec 0.1465933E-01 Delta_et -0.1917503E+00 Pxc 0.6836306E+01 Qxc -0.4096699E+01 3,-1 17 3 -1 -1.730749 1.481848 -0.355253 Rho 0.1544079E+00 |GRAD(Rho)| 0.8315305E-12 GRAD(Rho)x -0.7818721E-12 GRAD(Rho)y -0.2662659E-12 GRAD(Rho)z -0.9602821E-13 Laplacian 0.6462110E+00 (-1/4)Del**2(Rho)) -0.1615527E+00 Diamond 0.1351660E+01 Metallicity 0.4739013E+01 Ellipticity 0.2174116E-01 Gb(Abramov) 0.2353019E+00 Vb(Abramov) -0.3090511E+00 Hb(Abramov) -0.7374919E-01 Ex_ueg -0.6118022E-01 Ec_ueg -0.8726276E-02 Delta_ex -0.6985310E-01 Delta_ec 0.1620525E-01 Delta_et -0.2164045E+00 Pxc 0.7011034E+01 Qxc -0.4310523E+01 3,-1 18 3 -1 -1.051149 -2.561205 -0.775267 Rho 0.2507908E+00 |GRAD(Rho)| 0.3117832E-15 GRAD(Rho)x -0.3441325E-16 GRAD(Rho)y -0.1896270E-15 GRAD(Rho)z 0.2450839E-15 Laplacian 0.8853427E+00 (-1/4)Del**2(Rho)) -0.2213357E+00 Diamond 0.3316342E+01 Metallicity 0.7762850E+01 Ellipticity 0.1256292E-01 Gb(Abramov) 0.4339231E+00 Vb(Abramov) -0.6465104E+00 Hb(Abramov) -0.2125874E+00 Ex_ueg -0.1168066E+00 Ec_ueg -0.1518824E-01 Delta_ex -0.1082810E+00 Delta_ec 0.1943526E-01 Delta_et -0.2701668E+00 Pxc 0.7690593E+01 Qxc -0.5571370E+01 3,-1 19 3 -1 -1.043111 -2.144218 -2.220280 Rho 0.2508607E+00 |GRAD(Rho)| 0.8116299E-15 GRAD(Rho)x -0.1701181E-16 GRAD(Rho)y 0.3293806E-15 GRAD(Rho)z 0.7415943E-15 Laplacian 0.8853691E+00 (-1/4)Del**2(Rho)) -0.2213423E+00 Diamond 0.3318150E+01 Metallicity 0.7766221E+01 Ellipticity 0.1231701E-01 Gb(Abramov) 0.4340603E+00 Vb(Abramov) -0.6467784E+00 Hb(Abramov) -0.2127181E+00 Ex_ueg -0.1168499E+00 Ec_ueg -0.1519311E-01 Delta_ex -0.1082952E+00 Delta_ec 0.1943956E-01 Delta_et -0.2702532E+00 Pxc 0.7690983E+01 Qxc -0.5570865E+01 3,-1 20 3 -1 1.314583 1.069296 0.280213 Rho 0.2418675E+00 |GRAD(Rho)| 0.7564347E-15 GRAD(Rho)x 0.2207978E-15 GRAD(Rho)y 0.4237028E-15 GRAD(Rho)z 0.5864450E-15 Laplacian 0.8283129E+00 (-1/4)Del**2(Rho)) -0.2070782E+00 Diamond 0.3015749E+01 Metallicity 0.7811141E+01 Ellipticity 0.4888726E-02 Gb(Abramov) 0.4076384E+00 Vb(Abramov) -0.6081985E+00 Hb(Abramov) -0.2005601E+00 Ex_ueg -0.1112983E+00 Ec_ueg -0.1456830E-01 Delta_ex -0.1005896E+00 Delta_ec 0.1880897E-01 Delta_et -0.2630695E+00 Pxc 0.7639755E+01 Qxc -0.5347960E+01 3,-1 21 3 -1 1.307558 1.492666 -1.131071 Rho 0.2419132E+00 |GRAD(Rho)| 0.1281596E-14 GRAD(Rho)x -0.3414153E-15 GRAD(Rho)y -0.7321617E-15 GRAD(Rho)z 0.9949181E-15 Laplacian 0.8287553E+00 (-1/4)Del**2(Rho)) -0.2071888E+00 Diamond 0.3018936E+01 Metallicity 0.7809433E+01 Ellipticity 0.4387303E-02 Gb(Abramov) 0.4077971E+00 Vb(Abramov) -0.6084053E+00 Hb(Abramov) -0.2006082E+00 Ex_ueg -0.1113263E+00 Ec_ueg -0.1457147E-01 Delta_ex -0.1006530E+00 Delta_ec 0.1882634E-01 Delta_et -0.2633509E+00 Pxc 0.7640020E+01 Qxc -0.5346390E+01 3,-1 22 3 -1 -2.587760 0.160974 -0.763638 Rho 0.1499670E+00 |GRAD(Rho)| 0.2645007E-15 GRAD(Rho)x 0.4758970E-16 GRAD(Rho)y -0.2469541E-15 GRAD(Rho)z -0.8191147E-16 Laplacian 0.6334794E+00 (-1/4)Del**2(Rho)) -0.1583699E+00 Diamond 0.1279249E+01 Metallicity 0.4604760E+01 Ellipticity 0.2227654E-01 Gb(Abramov) 0.2271224E+00 Vb(Abramov) -0.2958750E+00 Hb(Abramov) -0.6875258E-01 Ex_ueg -0.5884544E-01 Ec_ueg -0.8441404E-02 Delta_ex -0.6798461E-01 Delta_ec 0.1599974E-01 Delta_et -0.2128110E+00 Pxc 0.6971049E+01 Qxc -0.4249108E+01 3,-1 23 3 -1 -3.155818 1.200211 0.328993 Rho 0.2508263E+00 |GRAD(Rho)| 0.1746339E-15 GRAD(Rho)x -0.1308632E-15 GRAD(Rho)y -0.2467238E-16 GRAD(Rho)z 0.1129739E-15 Laplacian 0.8851398E+00 (-1/4)Del**2(Rho)) -0.2212849E+00 Diamond 0.3316395E+01 Metallicity 0.7766459E+01 Ellipticity 0.1234285E-01 Gb(Abramov) 0.4339567E+00 Vb(Abramov) -0.6466284E+00 Hb(Abramov) -0.2126718E+00 Ex_ueg -0.1168286E+00 Ec_ueg -0.1519071E-01 Delta_ex -0.1082615E+00 Delta_ec 0.1943220E-01 Delta_et -0.2701356E+00 Pxc 0.7690791E+01 Qxc -0.5571240E+01 3,-1 24 3 -1 -0.203363 -1.256930 -1.176260 Rho 0.1543204E+00 |GRAD(Rho)| 0.1748262E-14 GRAD(Rho)x 0.6204347E-15 GRAD(Rho)y -0.8986545E-15 GRAD(Rho)z 0.1365248E-14 Laplacian 0.6461570E+00 (-1/4)Del**2(Rho)) -0.1615393E+00 Diamond 0.1350596E+01 Metallicity 0.4734936E+01 Ellipticity 0.2198989E-01 Gb(Abramov) 0.2351725E+00 Vb(Abramov) -0.3088058E+00 Hb(Abramov) -0.7363326E-01 Ex_ueg -0.6113402E-01 Ec_ueg -0.8720655E-02 Delta_ex -0.6983720E-01 Delta_ec 0.1620566E-01 Delta_et -0.2163923E+00 Pxc 0.7010256E+01 Qxc -0.4309432E+01 3,-1 25 3 -1 -3.139250 1.634081 -1.111312 Rho 0.2509170E+00 |GRAD(Rho)| 0.1000752E-13 GRAD(Rho)x 0.6886419E-14 GRAD(Rho)y -0.5176415E-14 GRAD(Rho)z 0.5092389E-14 Laplacian 0.8859001E+00 (-1/4)Del**2(Rho)) -0.2214750E+00 Diamond 0.3320972E+01 Metallicity 0.7764473E+01 Ellipticity 0.1239221E-01 Gb(Abramov) 0.4342561E+00 Vb(Abramov) -0.6470373E+00 Hb(Abramov) -0.2127811E+00 Ex_ueg -0.1168849E+00 Ec_ueg -0.1519704E-01 Delta_ex -0.1083662E+00 Delta_ec 0.1944931E-01 Delta_et -0.2703875E+00 Pxc 0.7691298E+01 Qxc -0.5571724E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 22 13 17 15 25 23 24 18 19 16 21 20 1 1 2 2 3 3 4 4 4 5 6 6 3 4 3 6 10 11 5 7 12 6 8 9 1.906902 1.906858 1.896829 1.920588 1.727659 1.727815 1.896983 1.727868 1.727773 1.920957 1.715101 1.715134 1.907146 1.907100 1.897040 1.920887 1.727727 1.727886 1.897195 1.727938 1.727842 1.921256 1.715183 1.715220 23 23 23 23 21 21 23 21 21 23 21 21 1 2 3 4 5 6 7 8 9 10 11 12 O O W W O Mo O O O O O O -0.9992 -0.9755 2.4488 2.4493 -0.9753 2.2993 -0.7364 -0.6512 -0.6501 -0.7365 -0.7365 -0.7368 1.9418 1.9445 2.0699 2.0698 1.9444 1.9539 1.9754 1.9904 1.9906 1.9754 1.9754 1.9753 5.0223 4.9987 6.1145 6.1145 4.9987 6.1078 4.7226 4.6243 4.6230 4.7227 4.7227 4.7230 0.0351 0.0323 3.3409 3.3405 0.0322 3.6390 0.0384 0.0365 0.0365 0.0384 0.0384 0.0384 0.0000 0.0000 14.0259 14.0259 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 O O W W O Mo O O O O O O -0.925831 -1.066031 2.438371 2.438792 -1.066059 3.106716 -0.767784 -0.928051 -0.926625 -0.767898 -0.767652 -0.767948 -0.721589 -0.834758 1.955315 1.955684 -0.834358 2.324607 -0.627276 -0.669279 -0.666580 -0.628158 -0.626311 -0.627295 -1.002499 -1.228913 2.116372 2.103298 -1.222842 2.922440 -0.561375 -0.723385 -0.716805 -0.565137 -0.561240 -0.559914 1.37776146 0.73032579 0.20091060 1.57224918 -1.82928961 2.06777303 -0.57221137 -1.76132840 -2.37343692 3.59061801 -82.8643 90.4288 -31.8223 -74.4843 -1.3753 -100.1174 Mar08-2024 05:47:19 Nodes: 1 Procs: 1 Mar08-2024 05:47:20 Nodes: 1 Procs: 1 0 Mar08-2024 05:47:21 Nodes: 1 Procs: 1 Mar08-2024 05:47:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 05:47:23 Nodes: 1 Procs: 1 Mar08-2024 05:47:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 05:47:24 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -3.65576457 -3.67701403 -3.67884703 -3.67933594 -3.67943410 -3.67940626 -3.67933936 -3.67924748 GEOMETRY CONVERGED