ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:53:02 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 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 Mar05-2024 00:53:02 Nodes: 1 Procs: 1 Mar05-2024 00:53:03 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:53:04 Molybdenum (TZP, 3d frozen) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 0.47 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 Mar05-2024 00:53:02 Nodes: 1 Procs: 1 Mar05-2024 00:53:03 Nodes: 1 Procs: 1 0 Mar05-2024 00:53:04 Nodes: 1 Procs: 1 Mar05-2024 00:53:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 00:53:05 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 431.8145999999999 AuxInfo=1/0/N:3;4;6;1;2;5;7;8;9;10;11;12/rA:12nOOMoMoOMoO1O1O1O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;/rC:-2.5358,-.6903,-1.0226;-.9067,1.8233,-.2486;-2.6778,1.1375,-.4764;-1.0294,-1.824,-1.3457;.548,-.7861,-1.0376;.8153,1.0294,-.4978;-1.0646,-3.1886,-.3017;1.7203,1.8883,-1.6801;1.7251,1.0938,.9594;-3.5414,2.0634,-1.6387;-3.551,1.2587,.9989;-1.054,-2.4313,-2.9533;/R:/0/N:3,4,6,10,11,7,12,8,9,1,2,5/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:4.1,5.1,6.1,7.1,8.1,9.1 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 Mar05-2024 00:53:04 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar05-2024 00:53:03 1 1 Molybdenum TZP 3d 1 1 -3.58338521 0.00082543 0.00100000 T 0.00034634 0.00066667 T 0.00082543 0.00034634 0.00184160 0.01000000 T 0.00049345 0.00666667 T Cartesian 431.8145999999999 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-0.786261 -1.038061 -1.064899 -3.188419 -0.300625 1.720263 1.888134 -1.680218 1.725081 1.093609 0.959106 -3.541278 2.064025 -1.637960 -3.551437 1.258412 0.999491 -1.052913 -2.431308 -2.953197 -2.677902 1.137314 -0.476002 -1.029399 -1.823949 -1.345437 0.815053 1.029188 -0.498018 1 3 -3 -2.535971 -0.689778 -1.024458 Rho 0.3189748E+03 3,-3 2 3 -3 -0.906791 1.823127 -0.248848 Rho 0.3189766E+03 3,-3 3 3 -3 0.548256 -0.786261 -1.038061 Rho 0.3189739E+03 3,-3 4 3 -3 -1.064899 -3.188419 -0.300625 Rho 0.3195400E+03 3,-3 5 3 -3 1.720263 1.888134 -1.680218 Rho 0.3195395E+03 3,-3 6 3 -3 1.725081 1.093609 0.959106 Rho 0.3195403E+03 3,-3 7 3 -3 -3.541278 2.064025 -1.637960 Rho 0.3195398E+03 3,-3 8 3 -3 -3.551437 1.258412 0.999491 Rho 0.3195408E+03 3,-3 9 3 -3 -1.052913 -2.431308 -2.953197 Rho 0.3195400E+03 3,-3 10 3 -3 -2.677902 1.137314 -0.476002 Rho 0.1240644E+06 3,-3 11 3 -3 -1.029399 -1.823949 -1.345437 Rho 0.1240644E+06 3,-3 12 3 -3 0.815053 1.029188 -0.498018 Rho 0.1240644E+06 3,-3 13 3 +1 -0.964986 0.116316 -0.771874 Rho 0.8482551E-02 |GRAD(Rho)| 0.8586710E-17 GRAD(Rho)x -0.8338192E-17 GRAD(Rho)y 0.1987351E-17 GRAD(Rho)z 0.5065257E-18 Laplacian 0.2624272E-01 (-1/4)Del**2(Rho)) -0.6560679E-02 Diamond 0.5319424E-03 Metallicity 0.9264355E+00 Ellipticity -0.1346010E+01 Gb(Abramov) 0.5386794E-02 Vb(Abramov) -0.4212908E-02 Hb(Abramov) 0.1173885E-02 Ex_ueg -0.1277675E-02 Ec_ueg -0.2997282E-03 Delta_ex -0.1122514E-02 Delta_ec 0.2403853E-03 Delta_et -0.1742377E-02 Pxc 0.4262778E+01 Qxc -0.4669646E+01 3,+1 14 3 -1 -1.737901 1.487037 -0.360342 Rho 0.1395758E+00 |GRAD(Rho)| 0.8837826E-12 GRAD(Rho)x 0.8221603E-12 GRAD(Rho)y 0.3078528E-12 GRAD(Rho)z 0.1017389E-12 Laplacian 0.5797049E+00 (-1/4)Del**2(Rho)) -0.1449262E+00 Diamond 0.1063699E+01 Metallicity 0.4464333E+01 Ellipticity 0.2323060E-01 Gb(Abramov) 0.2044506E+00 Vb(Abramov) -0.2639750E+00 Hb(Abramov) -0.5952442E-01 Ex_ueg -0.5347269E-01 Ec_ueg -0.7779594E-02 Delta_ex -0.6101719E-01 Delta_ec 0.1470289E-01 Delta_et -0.1931317E+00 Pxc 0.6873455E+01 Qxc -0.4150013E+01 3,-1 15 3 -1 -0.099778 1.436344 -0.370610 Rho 0.1397202E+00 |GRAD(Rho)| 0.2043420E-15 GRAD(Rho)x 0.2039520E-15 GRAD(Rho)y -0.4025101E-17 GRAD(Rho)z -0.1196011E-16 Laplacian 0.5806981E+00 (-1/4)Del**2(Rho)) -0.1451745E+00 Diamond 0.1066781E+01 Metallicity 0.4464380E+01 Ellipticity 0.2367701E-01 Gb(Abramov) 0.2048021E+00 Vb(Abramov) -0.2644296E+00 Hb(Abramov) -0.5962754E-01 Ex_ueg -0.5354642E-01 Ec_ueg -0.7788739E-02 Delta_ex -0.6113648E-01 Delta_ec 0.1472310E-01 Delta_et -0.1934238E+00 Pxc 0.6874852E+01 Qxc -0.4152419E+01 3,-1 16 3 -1 -1.816033 -1.215008 -1.172796 Rho 0.1395105E+00 |GRAD(Rho)| 0.1165753E-13 GRAD(Rho)x -0.1382087E-14 GRAD(Rho)y 0.9442412E-14 GRAD(Rho)z -0.6695426E-14 Laplacian 0.5799571E+00 (-1/4)Del**2(Rho)) -0.1449893E+00 Diamond 0.1063296E+01 Metallicity 0.4458911E+01 Ellipticity 0.2343080E-01 Gb(Abramov) 0.2044086E+00 Vb(Abramov) -0.2638278E+00 Hb(Abramov) -0.5941929E-01 Ex_ueg -0.5343932E-01 Ec_ueg -0.7775454E-02 Delta_ex -0.6103382E-01 Delta_ec 0.1470574E-01 Delta_et -0.1931447E+00 Pxc 0.6872823E+01 Qxc -0.4150340E+01 3,-1 17 3 -1 -3.148388 1.203680 0.314660 Rho 0.2393873E+00 |GRAD(Rho)| 0.7378419E-15 GRAD(Rho)x 0.2704000E-15 GRAD(Rho)y -0.6885361E-16 GRAD(Rho)z -0.6830474E-15 Laplacian 0.8244035E+00 (-1/4)Del**2(Rho)) -0.2061009E+00 Diamond 0.2957933E+01 Metallicity 0.7714512E+01 Ellipticity 0.5028280E-02 Gb(Abramov) 0.4023952E+00 Vb(Abramov) -0.5986895E+00 Hb(Abramov) -0.1962943E+00 Ex_ueg -0.1097791E+00 Ec_ueg -0.1439677E-01 Delta_ex -0.9981175E-01 Delta_ec 0.1871392E-01 Delta_et -0.2613472E+00 Pxc 0.7625263E+01 Qxc -0.5333555E+01 3,-1 18 3 -1 -3.142924 1.635150 -1.097902 Rho 0.2395044E+00 |GRAD(Rho)| 0.5959490E-15 GRAD(Rho)x 0.3561604E-15 GRAD(Rho)y -0.4332472E-15 GRAD(Rho)z 0.2014990E-15 Laplacian 0.8244998E+00 (-1/4)Del**2(Rho)) -0.2061250E+00 Diamond 0.2961519E+01 Metallicity 0.7719904E+01 Ellipticity 0.4361285E-02 Gb(Abramov) 0.4026274E+00 Vb(Abramov) -0.5991299E+00 Hb(Abramov) -0.1965025E+00 Ex_ueg -0.1098508E+00 Ec_ueg -0.1440486E-01 Delta_ex -0.9984411E-01 Delta_ec 0.1872771E-01 Delta_et -0.2616068E+00 Pxc 0.7625951E+01 Qxc -0.5331357E+01 3,-1 19 3 -1 -1.048535 -2.557668 -0.786732 Rho 0.2394396E+00 |GRAD(Rho)| 0.9623718E-14 GRAD(Rho)x 0.3814071E-15 GRAD(Rho)y 0.7997672E-14 GRAD(Rho)z -0.5339262E-14 Laplacian 0.8243303E+00 (-1/4)Del**2(Rho)) -0.2060826E+00 Diamond 0.2959193E+01 Metallicity 0.7718008E+01 Ellipticity 0.4892872E-02 Gb(Abramov) 0.4024795E+00 Vb(Abramov) -0.5988765E+00 Hb(Abramov) -0.1963970E+00 Ex_ueg -0.1098111E+00 Ec_ueg -0.1440038E-01 Delta_ex -0.9981254E-01 Delta_ec 0.1871817E-01 Delta_et -0.2614396E+00 Pxc 0.7625570E+01 Qxc -0.5332388E+01 3,-1 20 3 -1 -1.042091 -2.152199 -2.207372 Rho 0.2395104E+00 |GRAD(Rho)| 0.5808051E-15 GRAD(Rho)x -0.8853188E-17 GRAD(Rho)y 0.1502433E-15 GRAD(Rho)z 0.5609662E-15 Laplacian 0.8242425E+00 (-1/4)Del**2(Rho)) -0.2060606E+00 Diamond 0.2960866E+01 Metallicity 0.7722632E+01 Ellipticity 0.4563062E-02 Gb(Abramov) 0.4025955E+00 Vb(Abramov) -0.5991303E+00 Hb(Abramov) -0.1965348E+00 Ex_ueg -0.1098544E+00 Ec_ueg -0.1440527E-01 Delta_ex -0.9981456E-01 Delta_ec 0.1872347E-01 Delta_et -0.2615555E+00 Pxc 0.7625986E+01 Qxc -0.5330986E+01 3,-1 21 3 -1 -0.204637 -1.265323 -1.180034 Rho 0.1393951E+00 |GRAD(Rho)| 0.2762586E-15 GRAD(Rho)x -0.2165694E-15 GRAD(Rho)y -0.1698538E-15 GRAD(Rho)z 0.2379485E-16 Laplacian 0.5794476E+00 (-1/4)Del**2(Rho)) -0.1448619E+00 Diamond 0.1061424E+01 Metallicity 0.4456679E+01 Ellipticity 0.2341161E-01 Gb(Abramov) 0.2041751E+00 Vb(Abramov) -0.2634883E+00 Hb(Abramov) -0.5931321E-01 Ex_ueg -0.5338038E-01 Ec_ueg -0.7768142E-02 Delta_ex -0.6096917E-01 Delta_ec 0.1469812E-01 Delta_et -0.1930261E+00 Pxc 0.6871705E+01 Qxc -0.4148092E+01 3,-1 22 3 -1 0.660496 0.072891 -0.782451 Rho 0.1395335E+00 |GRAD(Rho)| 0.4487407E-15 GRAD(Rho)x 0.6915855E-16 GRAD(Rho)y 0.4004230E-15 GRAD(Rho)z 0.1903859E-15 Laplacian 0.5801216E+00 (-1/4)Del**2(Rho)) -0.1450304E+00 Diamond 0.1064012E+01 Metallicity 0.4458872E+01 Ellipticity 0.2331819E-01 Gb(Abramov) 0.2044656E+00 Vb(Abramov) -0.2639008E+00 Hb(Abramov) -0.5943519E-01 Ex_ueg -0.5345107E-01 Ec_ueg -0.7776912E-02 Delta_ex -0.6105583E-01 Delta_ec 0.1471330E-01 Delta_et -0.1932571E+00 Pxc 0.6873046E+01 Qxc -0.4149703E+01 3,-1 23 3 -1 1.305133 1.065078 0.282774 Rho 0.2392866E+00 |GRAD(Rho)| 0.1323545E-14 GRAD(Rho)x -0.7973765E-15 GRAD(Rho)y -0.8350390E-16 GRAD(Rho)z -0.1053086E-14 Laplacian 0.8235593E+00 (-1/4)Del**2(Rho)) -0.2058898E+00 Diamond 0.2953797E+01 Metallicity 0.7717009E+01 Ellipticity 0.4794607E-02 Gb(Abramov) 0.4020688E+00 Vb(Abramov) -0.5982478E+00 Hb(Abramov) -0.1961790E+00 Ex_ueg -0.1097176E+00 Ec_ueg -0.1438981E-01 Delta_ex -0.9970071E-01 Delta_ec 0.1870075E-01 Delta_et -0.2611740E+00 Pxc 0.7624671E+01 Qxc -0.5331374E+01 3,-1 24 3 -1 1.302521 1.490601 -1.130798 Rho 0.2394296E+00 |GRAD(Rho)| 0.8230913E-15 GRAD(Rho)x -0.6882515E-15 GRAD(Rho)y -0.2268151E-15 GRAD(Rho)z 0.3903128E-15 Laplacian 0.8241760E+00 (-1/4)Del**2(Rho)) -0.2060440E+00 Diamond 0.2959138E+01 Metallicity 0.7718917E+01 Ellipticity 0.4387374E-02 Gb(Abramov) 0.4024354E+00 Vb(Abramov) -0.5988269E+00 Hb(Abramov) -0.1963914E+00 Ex_ueg -0.1098050E+00 Ec_ueg -0.1439970E-01 Delta_ex -0.9979623E-01 Delta_ec 0.1872106E-01 Delta_et -0.2615058E+00 Pxc 0.7625511E+01 Qxc -0.5330694E+01 3,-1 25 3 -1 -2.589203 0.173943 -0.764946 Rho 0.1394939E+00 |GRAD(Rho)| 0.6107273E-16 GRAD(Rho)x -0.4399659E-16 GRAD(Rho)y 0.4228388E-16 GRAD(Rho)z 0.2500441E-17 Laplacian 0.5801776E+00 (-1/4)Del**2(Rho)) -0.1450444E+00 Diamond 0.1063497E+01 Metallicity 0.4456330E+01 Ellipticity 0.2323596E-01 Gb(Abramov) 0.2044239E+00 Vb(Abramov) -0.2638034E+00 Hb(Abramov) -0.5937950E-01 Ex_ueg -0.5343083E-01 Ec_ueg -0.7774400E-02 Delta_ex -0.6105470E-01 Delta_ec 0.1471077E-01 Delta_et -0.1932053E+00 Pxc 0.6872662E+01 Qxc -0.4150339E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 25 16 14 15 18 17 21 19 20 22 24 23 1 1 2 2 3 3 4 4 4 5 6 6 3 4 3 6 10 11 5 7 12 6 8 9 1.912907 1.912886 1.912791 1.912374 1.718825 1.718956 1.913184 1.718915 1.718817 1.912768 1.718951 1.719160 1.913171 1.913149 1.913057 1.912640 1.718904 1.719038 1.913449 1.718997 1.718898 1.913032 1.719027 1.719240 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 Mo Mo O Mo O O O O O O -0.9651 -0.9640 2.2900 2.2918 -0.9645 2.2912 -0.6633 -0.6637 -0.6628 -0.6637 -0.6624 -0.6635 1.9489 1.9491 1.9360 1.9358 1.9489 1.9358 1.9882 1.9881 1.9882 1.9882 1.9882 1.9882 4.9868 4.9855 6.1191 6.1186 4.9864 6.1186 4.6393 4.6397 4.6388 4.6397 4.6384 4.6395 0.0293 0.0295 3.6548 3.6537 0.0293 3.6544 0.0358 0.0358 0.0358 0.0358 0.0358 0.0358 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 O O Mo Mo O Mo O O O O O O -1.218651 -1.217688 3.098994 3.099705 -1.218205 3.099273 -0.940671 -0.941115 -0.939967 -0.941174 -0.939773 -0.940730 -0.964150 -0.961764 2.320092 2.321036 -0.963089 2.320325 -0.678741 -0.679983 -0.677429 -0.679966 -0.677232 -0.679101 -1.485953 -1.478478 2.862593 2.865425 -1.482556 2.855004 -0.692380 -0.691285 -0.684711 -0.692375 -0.686804 -0.688481 -0.04505075 -0.01581191 -0.08099345 0.09401875 -1.54122589 0.11061048 0.17789862 -1.40114034 -1.26103275 2.94236623 -71.4911 92.8028 -52.5921 -65.1045 -1.1239 -97.5088 Mar05-2024 00:53:02 Nodes: 1 Procs: 1 Mar05-2024 00:53:03 Nodes: 1 Procs: 1 0 Mar05-2024 00:53:04 Nodes: 1 Procs: 1 Mar05-2024 00:53:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 00:53:05 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -3.58338521 -3.58338408 GEOMETRY CONVERGED