ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:48:01 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 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 04:48:01 Nodes: 1 Procs: 1 Mar08-2024 04:48:02 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:48:03 Molybdenum (TZP, 3d frozen) 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 Mar08-2024 04:48:01 Nodes: 1 Procs: 1 Mar08-2024 04:48:02 Nodes: 1 Procs: 1 0 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:48:03 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) 1.34 0.03 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 04:48:01 Nodes: 1 Procs: 1 Mar08-2024 04:48:02 Nodes: 1 Procs: 1 0 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Mar08-2024 04:48:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 04:48:06 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 391.7758 AuxInfo=1/0/N:9;2;3;4;5;6;7;8;1/rA:9nWO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;/R:/0/N:9,5,6,7,2,3,8,4,1/E:(2,3,4)(5,6,7)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 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.W ADF 2019 Mar08-2024 04:48:04 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 04:48:03 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar08-2024 04:48:02 1 1 Molybdenum TZP 3d 1 1 -3.00941423 0.17031499 0.00100000 F 0.06149140 0.00066667 F 0.17031499 0.06149140 0.08168930 0.01000000 F 0.02765191 0.00666667 F Cartesian 391.7758 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AuxInfo=1/0/N:9;2;3;4;5;6;7;8;1/rA:9nWO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1132,3.0579,-.5647;-2.2061,4.3779,-.1198;-1.7375,2.2691,-2.0267;.6579,3.7024,-.8847;2.3446,5.6541,-2.4518;3.4235,4.5624,-.018;1.3138,6.5185,.0872;-1.0878,1.8728,.7538;1.9506,5.1396,-.8089;/R:/0/N:9,5,6,7,2,3,8,4,1/E:(2,3,4)(5,6,7)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 4 4 -3.03264985 0.00368263 0.00100000 F 0.00134349 0.00066667 F 0.00368263 0.00134349 0.00604462 0.01000000 T 0.00318075 0.00666667 T Cartesian 391.7758 AuxInfo=1/0/N:9;2;3;4;5;6;7;8;1/rA:9nWO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1135,3.0577,-.5622;-2.2091,4.3747,-.1144;-1.7341,2.2751,-2.0265;.6573,3.7006,-.8847;2.3498,5.6514,-2.4534;3.4178,4.5633,-.0168;1.3164,6.5236,.0832;-1.0894,1.8669,.7513;1.9504,5.1413,-.8101;/R:/0/N:9,5,6,7,2,3,8,4,1/E:(2,3,4)(5,6,7)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 5 5 -3.03267490 0.00146353 0.00100000 F 0.00053668 0.00066667 T 0.00146353 0.00053668 0.00575512 0.01000000 T 0.00253481 0.00666667 T Cartesian 391.7758 AuxInfo=1/0/N:9;2;3;4;5;6;7;8;1/rA:9nWO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.113,3.0577,-.5613;-2.2067,4.3745,-.1087;-1.736,2.2797,-2.028;.6581,3.6975,-.8856;2.3526,5.6486,-2.4536;3.4165,4.5658,-.0128;1.3138,6.5258,.078;-1.0891,1.8635,.749;1.9497,5.1416,-.8105;/R:/0/N:9,5,6,7,2,3,8,4,1/E:(2,3,4)(5,6,7)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 6 6 CONVERGED -3.03268174 0.00045024 0.00100000 T 0.00015644 0.00066667 T 0.00045024 0.00015644 0.00682596 0.01000000 T 0.00377812 0.00666667 T NOSYM -2 W O O O O O O O Mo 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.000000 298.150000 939.9229 5780.0685 5786.1329 1 NOSYM 298.15 43.804 31.819 25.975 101.599 0.889 0.889 16.807 18.585 2.981 2.981 25.049 31.011 346.44 53.15 421.16 0.550734 -29.896 16.784 32.054 156.553 160.880 163.882 252.066 272.811 279.401 304.260 305.156 305.496 306.071 379.260 753.758 834.755 839.562 844.172 848.829 901.191 926.996 W O O O O O O O Mo 0.001 -0.005 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79.344187 124.958510 144.393236 334.563736 10187.006111 2431.167311 2146.669829 2597.371677 2704.595839 47.563199 17.338396 -5.355474 0.000000 4.070737 1.027121 0.634711 9.717385 26.493749 16.005579 54.006865 2.857349 6.068980 9.568615 11.077633 31.804855 1924.670948 508.688343 451.747958 549.595668 575.441081 10.743995 4.028698 -29.896 -15.548 0.021 -0.021 0.072 5.957 -0.00015118 16.524700 1.000000 298.150000 939.9229 5780.0685 5786.1329 1 NOSYM 298.15 43.804 31.819 25.975 101.599 0.889 0.889 16.807 18.585 2.981 2.981 25.049 31.011 391.7758 AuxInfo=1/0/N:9;2;3;4;5;6;7;8;1/rA:9nWO1O1OO1O1O1O1Mo/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.113,3.0577,-.5613;-2.2067,4.3745,-.1087;-1.736,2.2797,-2.028;.6581,3.6975,-.8856;2.3526,5.6486,-2.4536;3.4165,4.5658,-.0128;1.3138,6.5258,.078;-1.0891,1.8635,.749;1.9497,5.1416,-.8105;/R:/0/N:9,5,6,7,2,3,8,4,1/E:(2,3,4)(5,6,7)/CRV:2.1,3.1,4.1,5.1,6.1,7.1 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 -7.423 -7.202 -7.160 -7.068 -6.566 -6.563 -6.418 -6.384 -6.227 -6.078 -2.098 -2.081 -1.409 -0.809 -0.796 -0.474 0.110 0.193 0.279 0.754 A A A A A A A A A A A A A A A A A A A A 0.00000000013502 0.00006831819440 0.00006628041438 1 2 3 4 5 6 7 8 9 74 8 8 8 8 8 8 8 42 -1.112994 3.057715 -0.561319 -2.206728 4.374471 -0.108688 -1.736024 2.279741 -2.027992 0.658083 3.697487 -0.885635 2.352643 5.648575 -2.453565 3.416462 4.565755 -0.012789 1.313781 6.525803 0.078045 -1.089109 1.863500 0.748985 1.949687 5.141552 -0.810542 1 3 -3 -1.112994 3.057715 -0.561319 Rho 0.4361417E+07 3,-3 2 3 -3 -2.206728 4.374471 -0.108688 Rho 0.3191956E+03 3,-3 3 3 -3 -1.736024 2.279741 -2.027992 Rho 0.3191873E+03 3,-3 4 3 -3 0.658083 3.697487 -0.885635 Rho 0.3187777E+03 3,-3 5 3 -3 2.352643 5.648575 -2.453565 Rho 0.3193016E+03 3,-3 6 3 -3 3.416462 4.565755 -0.012789 Rho 0.3193017E+03 3,-3 7 3 -3 1.313781 6.525803 0.078045 Rho 0.3193094E+03 3,-3 8 3 -3 -1.089109 1.863500 0.748985 Rho 0.3191871E+03 3,-3 9 3 -3 1.949687 5.141552 -0.810542 Rho 0.1240650E+06 3,-3 10 3 -1 -0.173284 3.408772 -0.729807 Rho 0.1480284E+00 |GRAD(Rho)| 0.1370035E-15 GRAD(Rho)x -0.1268788E-15 GRAD(Rho)y 0.3691708E-16 GRAD(Rho)z 0.3617847E-16 Laplacian 0.6330284E+00 (-1/4)Del**2(Rho)) -0.1582571E+00 Diamond 0.1259269E+01 Metallicity 0.4509186E+01 Ellipticity 0.8421603E-02 Gb(Abramov) 0.2244399E+00 Vb(Abramov) -0.2906226E+00 Hb(Abramov) -0.6618274E-01 Ex_ueg -0.5783334E-01 Ec_ueg -0.8317420E-02 Delta_ex -0.6772690E-01 Delta_ec 0.1605376E-01 Delta_et -0.2131743E+00 Pxc 0.6953279E+01 Qxc -0.4218757E+01 3,-1 11 3 -1 -1.705737 3.767482 -0.316588 Rho 0.2234660E+00 |GRAD(Rho)| 0.7785545E-15 GRAD(Rho)x 0.6559423E-15 GRAD(Rho)y 0.4024016E-15 GRAD(Rho)z -0.1181509E-15 Laplacian 0.8186010E+00 (-1/4)Del**2(Rho)) -0.2046503E+00 Diamond 0.2657526E+01 Metallicity 0.6927238E+01 Ellipticity 0.1020221E-01 Gb(Abramov) 0.3727103E+00 Vb(Abramov) -0.5407704E+00 Hb(Abramov) -0.1680601E+00 Ex_ueg -0.1001537E+00 Ec_ueg -0.1330366E-01 Delta_ex -0.9708808E-01 Delta_ec 0.1847077E-01 Delta_et -0.2550878E+00 Pxc 0.7528283E+01 Qxc -0.5256310E+01 3,-1 12 3 -1 1.261500 4.389123 -0.844900 Rho 0.1290688E+00 |GRAD(Rho)| 0.5956123E-15 GRAD(Rho)x -0.3827234E-15 GRAD(Rho)y -0.4563678E-15 GRAD(Rho)z -0.2301812E-17 Laplacian 0.5568484E+00 (-1/4)Del**2(Rho)) -0.1392121E+00 Diamond 0.9327630E+00 Metallicity 0.4079229E+01 Ellipticity 0.6613214E-02 Gb(Abramov) 0.1874544E+00 Vb(Abramov) -0.2356967E+00 Hb(Abramov) -0.4824230E-01 Ex_ueg -0.4817406E-01 Ec_ueg -0.7117403E-02 Delta_ex -0.5753976E-01 Delta_ec 0.1445285E-01 Delta_et -0.1876924E+00 Pxc 0.6768488E+01 Qxc -0.3981206E+01 3,-1 13 3 -1 2.734248 4.835986 -0.384651 Rho 0.2116514E+00 |GRAD(Rho)| 0.4047949E-15 GRAD(Rho)x -0.2740321E-15 GRAD(Rho)y 0.9730714E-17 GRAD(Rho)z -0.2977761E-15 Laplacian 0.7594378E+00 (-1/4)Del**2(Rho)) -0.1898594E+00 Diamond 0.2317008E+01 Metallicity 0.6820606E+01 Ellipticity 0.9533843E-02 Gb(Abramov) 0.3423990E+00 Vb(Abramov) -0.4949386E+00 Hb(Abramov) -0.1525396E+00 Ex_ueg -0.9315653E-01 Ec_ueg -0.1250151E-01 Delta_ex -0.8886378E-01 Delta_ec 0.1748577E-01 Delta_et -0.2410209E+00 Pxc 0.7451621E+01 Qxc -0.5082064E+01 3,-1 14 3 -1 2.166414 5.413899 -1.687507 Rho 0.2117094E+00 |GRAD(Rho)| 0.1468395E-14 GRAD(Rho)x -0.1939096E-15 GRAD(Rho)y -0.8413409E-16 GRAD(Rho)z 0.1453102E-14 Laplacian 0.7599646E+00 (-1/4)Del**2(Rho)) -0.1899912E+00 Diamond 0.2319751E+01 Metallicity 0.6818991E+01 Ellipticity 0.9272134E-02 Gb(Abramov) 0.3425854E+00 Vb(Abramov) -0.4951797E+00 Hb(Abramov) -0.1525943E+00 Ex_ueg -0.9319057E-01 Ec_ueg -0.1250543E-01 Delta_ex -0.8893404E-01 Delta_ec 0.1750073E-01 Delta_et -0.2412472E+00 Pxc 0.7452007E+01 Qxc -0.5081733E+01 3,-1 15 3 -1 -1.451598 2.636926 -1.352304 Rho 0.2220508E+00 |GRAD(Rho)| 0.3659965E-15 GRAD(Rho)x 0.2900241E-16 GRAD(Rho)y -0.9836424E-16 GRAD(Rho)z -0.3513357E-15 Laplacian 0.8105201E+00 (-1/4)Del**2(Rho)) -0.2026300E+00 Diamond 0.2606984E+01 Metallicity 0.6922612E+01 Ellipticity 0.1058267E-01 Gb(Abramov) 0.3688748E+00 Vb(Abramov) -0.5351197E+00 Hb(Abramov) -0.1662448E+00 Ex_ueg -0.9930891E-01 Ec_ueg -0.1320717E-01 Delta_ex -0.9594641E-01 Delta_ec 0.1827668E-01 Delta_et -0.2521414E+00 Pxc 0.7519318E+01 Qxc -0.5249664E+01 3,-1 16 3 -1 1.611698 5.882273 -0.336053 Rho 0.2129332E+00 |GRAD(Rho)| 0.4768535E-13 GRAD(Rho)x 0.1656599E-13 GRAD(Rho)y -0.3783302E-13 GRAD(Rho)z -0.2383534E-13 Laplacian 0.7672557E+00 (-1/4)Del**2(Rho)) -0.1918139E+00 Diamond 0.2362112E+01 Metallicity 0.6819388E+01 Ellipticity 0.8122574E-02 Gb(Abramov) 0.3458849E+00 Vb(Abramov) -0.4999559E+00 Hb(Abramov) -0.1540710E+00 Ex_ueg -0.9390952E-01 Ec_ueg -0.1258817E-01 Delta_ex -0.8994432E-01 Delta_ec 0.1768268E-01 Delta_et -0.2440100E+00 Pxc 0.7460142E+01 Qxc -0.5086577E+01 3,-1 17 3 -1 -1.102471 2.412339 0.146157 Rho 0.2221959E+00 |GRAD(Rho)| 0.2131425E-14 GRAD(Rho)x -0.3947089E-16 GRAD(Rho)y 0.1467739E-14 GRAD(Rho)z -0.1545042E-14 Laplacian 0.8114405E+00 (-1/4)Del**2(Rho)) -0.2028601E+00 Diamond 0.2612816E+01 Metallicity 0.6922293E+01 Ellipticity 0.1028672E-01 Gb(Abramov) 0.3692830E+00 Vb(Abramov) -0.5357058E+00 Hb(Abramov) -0.1664228E+00 Ex_ueg -0.9939546E-01 Ec_ueg -0.1321706E-01 Delta_ex -0.9607645E-01 Delta_ec 0.1830264E-01 Delta_et -0.2525429E+00 Pxc 0.7520240E+01 Qxc -0.5249323E+01 3,-1 1 2 3 4 5 6 7 8 11 15 10 17 12 14 13 16 1 1 1 1 4 5 6 7 2 3 4 8 9 9 9 9 1.770586 1.773285 1.910812 1.773024 1.938867 1.766060 1.766177 1.763551 1.770642 1.773343 1.911007 1.773078 1.939088 1.766128 1.766248 1.763619 23 22 23 23 23 21 21 21 1 2 3 4 5 6 7 8 9 W O O O O O O O Mo 2.2218 -0.9017 -0.9036 -1.0427 -0.8355 -0.8354 -0.8332 -0.9044 2.0346 2.1084 1.9539 1.9530 1.9301 1.9647 1.9648 1.9654 1.9529 1.9993 6.1970 4.9165 4.9196 5.0864 4.8426 4.8424 4.8393 4.9205 6.2160 3.4468 0.0313 0.0310 0.0262 0.0282 0.0282 0.0285 0.0310 3.7501 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 W O O O O O O O Mo 2.344884 -0.949617 -0.954206 -1.167514 -1.122370 -1.121966 -1.120158 -0.954921 3.045868 1.909087 -0.844781 -0.847065 -0.908860 -0.914021 -0.915165 -0.908254 -0.848262 2.277320 11.716628 -3.267428 -3.333712 -1.121144 1.509597 1.503604 1.463113 -3.311231 -7.159427 -2.37484413 -39.81727443 5.98104922 40.33395811 43.49277266 -36.49767943 4.47759212 -119.91330636 30.03283058 76.42053370 -52.4118 77.4559 -32.1255 -67.9294 -7.5127 -82.5235 Mar08-2024 04:48:01 Nodes: 1 Procs: 1 Mar08-2024 04:48:02 Nodes: 1 Procs: 1 0 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 04:48:03 Nodes: 1 Procs: 1 Mar08-2024 04:48:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 04:48:06 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.00941423 -3.02922503 -3.03210919 -3.03264985 -3.03267490 -3.03268174 GEOMETRY CONVERGED