ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:31:24 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.80 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 Mar03-2024 22:31:24 Nodes: 1 Procs: 1 Mar03-2024 22:31:25 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:31:26 Molybdenum (TZP, 3d frozen) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.50 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 Mar03-2024 22:31:24 Nodes: 1 Procs: 1 Mar03-2024 22:31:25 Nodes: 1 Procs: 1 0 Mar03-2024 22:31:26 Nodes: 1 Procs: 1 Mar03-2024 22:31:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 22:31:27 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 447.8139999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nMoMoMoO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.692,2.0875,12.3173;3.9313,5.1953,10.8617;4.3294,8.3262,12.8311;3.5275,5.7374,9.2606;5.5798,4.6551,10.8325;4.2868,1.3609,12.4678;2.0444,2.3828,13.9277;3.7425,6.6047,12.0784;3.5452,9.6432,11.9648;6.0738,8.5094,12.686;3.8747,8.4046,14.5303;2.7803,3.7887,11.3236;1.6287,.9717,11.4642;/R:/0/N:1,3,2,6,7,13,9,10,11,4,5,12,8/E:(1,2)(4,5,6,7,8,9)(10,11)(12,13)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 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.Mo ADF 2019 Mar03-2024 22:31:25 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 22:31:26 1 1 Oxygen TZP 1s 1 1 -4.19078041 0.00089286 0.00100000 T 0.00027812 0.00066667 T 0.00089286 0.00027812 0.00621481 0.01000000 T 0.00291779 0.00666667 T Cartesian 447.8139999999998 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855.712858 856.485442 896.450920 909.415925 910.834500 939.020322 219.150390 383.837783 0.000000 0.000000 0.000000 275.387264 99.593800 63.111158 61.715785 75.329916 163.792128 132.961738 294.019206 758.797233 123.865105 464.617661 69.419565 64.074372 59.912088 59.635214 49.016587 362.707072 543.335684 17169.783487 5064.869839 2481.811674 2539.317126 2151.726278 2677.094991 2042.661495 32.936244 31.656247 289.213097 -2.330789 -2.102635 0.000000 0.000000 0.000000 2.793427 2.649248 2.417788 2.396831 3.033146 7.098178 7.134683 18.665845 50.227255 8.608017 32.899306 5.300362 4.900790 4.616797 4.598760 3.872142 34.282564 56.436273 3113.428470 1005.596984 530.617286 543.377634 461.522790 574.727314 458.987639 7.507835 7.227315 68.072393 -42.431 -21.854 -30.864 33.257 0.029 0.004 -0.027 0.025 0.025 0.040 2.136 2.189 -0.00064554 0.00159358 17.906864 38.072447 1.000000 298.150000 2590.3022 13199.6000 14425.2684 1 NOSYM 298.15 44.226 34.555 43.332 122.113 0.889 0.889 25.320 27.097 2.981 2.981 39.093 45.055 447.8139999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nMoMoMoO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.692,2.0903,12.3177;3.9352,5.1949,10.8594;4.3266,8.3233,12.8322;3.5314,5.7373,9.2584;5.5839,4.655,10.831;4.2852,1.3594,12.4653;2.0492,2.3891,13.9295;3.7426,6.6019,12.078;3.5408,9.6401,11.9666;6.0703,8.5082,12.685;3.8732,8.4006,14.5316;2.7831,3.79,11.3224;1.6231,.9773,11.469;/R:/0/N:1,3,2,6,7,13,9,10,11,4,5,12,8/E:(1,2)(4,5,6,7,8,9)(10,11)(12,13)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -7.519 -7.358 -7.338 -7.170 -6.778 -6.758 -6.751 -6.744 -6.407 -6.404 -3.290 -3.083 -2.520 -2.233 -2.146 -2.054 -1.738 -1.496 -0.794 -0.711 A A A A A A A A A A A A A A A A A A A A 0.00000000023128 0.00013357349143 0.00005692332968 1 2 3 4 5 6 7 8 9 10 11 12 13 42 42 42 8 8 8 8 8 8 8 8 8 8 2.692036 2.090322 12.317708 3.935201 5.194920 10.859438 4.326572 8.323300 12.832162 3.531394 5.737276 9.258376 5.583869 4.655039 10.830998 4.285189 1.359429 12.465337 2.049178 2.389050 13.929503 3.742571 6.601854 12.078033 3.540847 9.640087 11.966629 6.070274 8.508183 12.684991 3.873246 8.400620 14.531620 2.783060 3.790019 11.322389 1.623092 0.977273 11.469034 1 3 -3 2.692036 2.090322 12.317708 Rho 0.1240649E+06 3,-3 2 3 -3 3.935201 5.194920 10.859438 Rho 0.1240650E+06 3,-3 3 3 -3 4.326572 8.323300 12.832162 Rho 0.1240649E+06 3,-3 4 3 -3 3.531394 5.737276 9.258376 Rho 0.3194295E+03 3,-3 5 3 -3 5.583869 4.655039 10.830998 Rho 0.3194416E+03 3,-3 6 3 -3 4.285189 1.359429 12.465337 Rho 0.3193370E+03 3,-3 7 3 -3 2.049178 2.389050 13.929503 Rho 0.3193299E+03 3,-3 8 3 -3 3.742571 6.601854 12.078033 Rho 0.3188796E+03 3,-3 9 3 -3 3.540847 9.640087 11.966629 Rho 0.3193292E+03 3,-3 10 3 -3 6.070274 8.508183 12.684991 Rho 0.3193336E+03 3,-3 11 3 -3 3.873246 8.400620 14.531620 Rho 0.3193305E+03 3,-3 12 3 -3 2.783060 3.790019 11.322389 Rho 0.3189104E+03 3,-3 13 3 -3 1.623092 0.977273 11.469034 Rho 0.3193275E+03 3,-3 14 3 -1 5.258610 8.424144 12.754541 Rho 0.2151489E+00 |GRAD(Rho)| 0.1133550E-10 GRAD(Rho)x 0.1123092E-10 GRAD(Rho)y 0.1219797E-11 GRAD(Rho)z -0.9338789E-12 Laplacian 0.7733338E+00 (-1/4)Del**2(Rho)) -0.1933335E+00 Diamond 0.2410378E+01 Metallicity 0.6883532E+01 Ellipticity 0.1018463E-01 Gb(Abramov) 0.3506918E+00 Vb(Abramov) -0.5080501E+00 Hb(Abramov) -0.1573583E+00 Ex_ueg -0.9521467E-01 Ec_ueg -0.1273817E-01 Delta_ex -0.9089706E-01 Delta_ec 0.1776811E-01 Delta_et -0.2453456E+00 Pxc 0.7474753E+01 Qxc -0.5115742E+01 3,-1 15 3 -1 2.120984 1.493647 11.865806 Rho 0.2144228E+00 |GRAD(Rho)| 0.5789016E-15 GRAD(Rho)x -0.5141829E-15 GRAD(Rho)y -0.2541370E-15 GRAD(Rho)z -0.7846913E-16 Laplacian 0.7673065E+00 (-1/4)Del**2(Rho)) -0.1918266E+00 Diamond 0.2379524E+01 Metallicity 0.6898626E+01 Ellipticity 0.1053212E-01 Gb(Abramov) 0.3484411E+00 Vb(Abramov) -0.5050556E+00 Hb(Abramov) -0.1566145E+00 Ex_ueg -0.9478648E-01 Ec_ueg -0.1268898E-01 Delta_ex -0.9009551E-01 Delta_ec 0.1762026E-01 Delta_et -0.2431514E+00 Pxc 0.7469982E+01 Qxc -0.5113177E+01 3,-1 16 3 -1 4.027957 7.419398 12.429290 Rho 0.1193108E+00 |GRAD(Rho)| 0.3227690E-15 GRAD(Rho)x -0.1813667E-16 GRAD(Rho)y 0.1461911E-15 GRAD(Rho)z -0.2871916E-15 Laplacian 0.5199916E+00 (-1/4)Del**2(Rho)) -0.1299979E+00 Diamond 0.7978751E+00 Metallicity 0.3831917E+01 Ellipticity 0.1262441E-01 Gb(Abramov) 0.1696888E+00 Vb(Abramov) -0.2093797E+00 Hb(Abramov) -0.3969091E-01 Ex_ueg -0.4338016E-01 Ec_ueg -0.6509002E-02 Delta_ex -0.5279864E-01 Delta_ec 0.1388037E-01 Delta_et -0.1781290E+00 Pxc 0.6664641E+01 Qxc -0.3803834E+01 3,-1 17 3 -1 4.085245 8.366919 13.740775 Rho 0.2147168E+00 |GRAD(Rho)| 0.2728406E-14 GRAD(Rho)x 0.8886934E-15 GRAD(Rho)y -0.2961024E-15 GRAD(Rho)z -0.2562566E-14 Laplacian 0.7690712E+00 (-1/4)Del**2(Rho)) -0.1922678E+00 Diamond 0.2389873E+01 Metallicity 0.6898529E+01 Ellipticity 0.1040567E-01 Gb(Abramov) 0.3492394E+00 Vb(Abramov) -0.5062109E+00 Hb(Abramov) -0.1569716E+00 Ex_ueg -0.9495976E-01 Ec_ueg -0.1270889E-01 Delta_ex -0.9034041E-01 Delta_ec 0.1766440E-01 Delta_et -0.2438218E+00 Pxc 0.7471915E+01 Qxc -0.5114264E+01 3,-1 18 3 -1 3.542823 1.697813 12.397743 Rho 0.2154431E+00 |GRAD(Rho)| 0.1279993E-14 GRAD(Rho)x -0.1033245E-14 GRAD(Rho)y 0.4869152E-15 GRAD(Rho)z -0.5776697E-15 Laplacian 0.7751194E+00 (-1/4)Del**2(Rho)) -0.1937798E+00 Diamond 0.2419831E+01 Metallicity 0.6883335E+01 Ellipticity 0.1060740E-01 Gb(Abramov) 0.3514952E+00 Vb(Abramov) -0.5092105E+00 Hb(Abramov) -0.1577153E+00 Ex_ueg -0.9538832E-01 Ec_ueg -0.1275811E-01 Delta_ex -0.9113848E-01 Delta_ec 0.1780135E-01 Delta_et -0.2458229E+00 Pxc 0.7476682E+01 Qxc -0.5119750E+01 3,-1 19 3 -1 3.337631 4.444486 11.109862 Rho 0.1545102E+00 |GRAD(Rho)| 0.3470387E-14 GRAD(Rho)x -0.6207600E-15 GRAD(Rho)y 0.3347881E-14 GRAD(Rho)z -0.6707756E-15 Laplacian 0.6305408E+00 (-1/4)Del**2(Rho)) -0.1576352E+00 Diamond 0.1304020E+01 Metallicity 0.4862150E+01 Ellipticity 0.2225078E-01 Gb(Abramov) 0.2328311E+00 Vb(Abramov) -0.3080271E+00 Hb(Abramov) -0.7519594E-01 Ex_ueg -0.6123426E-01 Ec_ueg -0.8732852E-02 Delta_ex -0.6801799E-01 Delta_ec 0.1553761E-01 Delta_et -0.2068491E+00 Pxc 0.7011943E+01 Qxc -0.4377636E+01 3,-1 20 3 -1 3.720751 5.485068 10.001403 Rho 0.2276979E+00 |GRAD(Rho)| 0.1606299E-14 GRAD(Rho)x -0.4929190E-15 GRAD(Rho)y 0.5315301E-15 GRAD(Rho)z -0.1433424E-14 Laplacian 0.8013261E+00 (-1/4)Del**2(Rho)) -0.2003315E+00 Diamond 0.2686667E+01 Metallicity 0.7301333E+01 Ellipticity 0.7698745E-02 Gb(Abramov) 0.3773355E+00 Vb(Abramov) -0.5543396E+00 Hb(Abramov) -0.1770040E+00 Ex_ueg -0.1026905E+00 Ec_ueg -0.1359285E-01 Delta_ex -0.9565024E-01 Delta_ec 0.1824698E-01 Delta_et -0.2533227E+00 Pxc 0.7554746E+01 Qxc -0.5241977E+01 3,-1 21 3 -1 3.844997 5.946162 11.498049 Rho 0.1548688E+00 |GRAD(Rho)| 0.2172473E-15 GRAD(Rho)x -0.7135406E-17 GRAD(Rho)y 0.2162983E-15 GRAD(Rho)z -0.1898709E-16 Laplacian 0.6435333E+00 (-1/4)Del**2(Rho)) -0.1608833E+00 Diamond 0.1336938E+01 Metallicity 0.4782432E+01 Ellipticity 0.7869292E-02 Gb(Abramov) 0.2354911E+00 Vb(Abramov) -0.3100989E+00 Hb(Abramov) -0.7460781E-01 Ex_ueg -0.6142385E-01 Ec_ueg -0.8755913E-02 Delta_ex -0.6948174E-01 Delta_ec 0.1588829E-01 Delta_et -0.2116788E+00 Pxc 0.7015128E+01 Qxc -0.4373141E+01 3,-1 22 3 -1 4.818414 4.906223 10.842400 Rho 0.2291814E+00 |GRAD(Rho)| 0.1776915E-12 GRAD(Rho)x -0.1619956E-12 GRAD(Rho)y 0.3352597E-13 GRAD(Rho)z 0.6486680E-13 Laplacian 0.8138541E+00 (-1/4)Del**2(Rho)) -0.2034635E+00 Diamond 0.2756564E+01 Metallicity 0.7267171E+01 Ellipticity 0.5736576E-02 Gb(Abramov) 0.3820764E+00 Vb(Abramov) -0.5606893E+00 Hb(Abramov) -0.1786129E+00 Ex_ueg -0.1035835E+00 Ec_ueg -0.1369446E-01 Delta_ex -0.9734598E-01 Delta_ec 0.1856330E-01 Delta_et -0.2580722E+00 Pxc 0.7563902E+01 Qxc -0.5244003E+01 3,-1 23 3 -1 2.754281 2.983507 11.798222 Rho 0.1190844E+00 |GRAD(Rho)| 0.1480539E-12 GRAD(Rho)x -0.1467821E-13 GRAD(Rho)y -0.1281212E-12 GRAD(Rho)z 0.7272854E-13 Laplacian 0.5114731E+00 (-1/4)Del**2(Rho)) -0.1278683E+00 Diamond 0.7810569E+00 Metallicity 0.3883427E+01 Ellipticity 0.5725039E-02 Gb(Abramov) 0.1680067E+00 Vb(Abramov) -0.2081451E+00 Hb(Abramov) -0.4013843E-01 Ex_ueg -0.4327046E-01 Ec_ueg -0.6494966E-02 Delta_ex -0.5188365E-01 Delta_ec 0.1361169E-01 Delta_et -0.1745457E+00 Pxc 0.6662153E+01 Qxc -0.3811698E+01 3,-1 24 3 -1 3.907583 9.028717 12.370924 Rho 0.2145673E+00 |GRAD(Rho)| 0.6256023E-13 GRAD(Rho)x 0.2790362E-13 GRAD(Rho)y -0.4720887E-13 GRAD(Rho)z 0.3010802E-13 Laplacian 0.7701425E+00 (-1/4)Del**2(Rho)) -0.1925356E+00 Diamond 0.2390704E+01 Metallicity 0.6880944E+01 Ellipticity 0.1064451E-01 Gb(Abramov) 0.3491615E+00 Vb(Abramov) -0.5057875E+00 Hb(Abramov) -0.1566259E+00 Ex_ueg -0.9487165E-01 Ec_ueg -0.1269877E-01 Delta_ex -0.9044697E-01 Delta_ec 0.1768700E-01 Delta_et -0.2441020E+00 Pxc 0.7470933E+01 Qxc -0.5113754E+01 3,-1 25 3 -1 2.348472 2.247722 13.179711 Rho 0.2145511E+00 |GRAD(Rho)| 0.2409670E-14 GRAD(Rho)x 0.1260114E-14 GRAD(Rho)y -0.4339519E-15 GRAD(Rho)z -0.2007563E-14 Laplacian 0.7700569E+00 (-1/4)Del**2(Rho)) -0.1925142E+00 Diamond 0.2390258E+01 Metallicity 0.6880844E+01 Ellipticity 0.1068820E-01 Gb(Abramov) 0.3491195E+00 Vb(Abramov) -0.5057248E+00 Hb(Abramov) -0.1566053E+00 Ex_ueg -0.9486211E-01 Ec_ueg -0.1269767E-01 Delta_ex -0.9043539E-01 Delta_ec 0.1768581E-01 Delta_et -0.2440859E+00 Pxc 0.7470826E+01 Qxc -0.5113443E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 18 25 23 15 20 22 21 19 16 24 14 17 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.759015 1.760792 1.971780 1.761184 1.737990 1.735047 1.871240 1.874967 1.968031 1.760807 1.759641 1.760580 1.759104 1.760882 1.972136 1.761275 1.738035 1.735089 1.871545 1.875291 1.968215 1.760890 1.759727 1.760676 21 21 23 21 21 21 23 23 23 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 Mo Mo Mo O O O O O O O O O O 2.0612 2.2616 2.0634 -0.7486 -0.7439 -0.8122 -0.8146 -1.0047 -0.8154 -0.8150 -0.8141 -1.0020 -0.8158 1.9874 1.9420 1.9868 1.9788 1.9797 1.9684 1.9672 1.9393 1.9672 1.9680 1.9677 1.9420 1.9674 6.2005 6.1519 6.2009 4.7372 4.7312 4.8145 4.8184 5.0407 4.8193 4.8178 4.8174 5.0339 4.8194 3.7509 3.6445 3.7489 0.0326 0.0330 0.0293 0.0291 0.0248 0.0290 0.0292 0.0290 0.0260 0.0290 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 Mo Mo Mo O O O O O O O O O O 3.042330 3.096121 3.046509 -1.022656 -1.020825 -1.097014 -1.099994 -1.277336 -1.100033 -1.099125 -1.098795 -1.268336 -1.100846 2.278630 2.322151 2.283220 -0.781246 -0.790992 -0.885027 -0.885432 -1.012036 -0.884868 -0.887136 -0.880149 -0.995188 -0.881927 1.878149 2.620058 3.057840 -0.865396 -0.854052 -0.790901 -0.790467 -1.229932 -1.085667 -1.096453 -1.076997 -1.007978 -0.758204 -36.25374081 -50.14148466 -119.22111629 134.32117025 582.23890835 -240.67040919 -499.55642219 334.51328071 -700.91635557 -916.75218906 -70.5174 109.9032 -61.6939 -85.1136 -6.6147 -114.0364 Mar03-2024 22:31:24 Nodes: 1 Procs: 1 Mar03-2024 22:31:25 Nodes: 1 Procs: 1 0 Mar03-2024 22:31:26 Nodes: 1 Procs: 1 Mar03-2024 22:31:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 22:31:27 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.19078041 -4.19076227 GEOMETRY CONVERGED