ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:32:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 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 Mar03-2024 21:32:02 Nodes: 1 Procs: 1 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:32:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 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 Mar03-2024 21:32:02 Nodes: 1 Procs: 1 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 0 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 Mar03-2024 21:32:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:32:05 Hydrogen (TZP) 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 0.51 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 Mar03-2024 21:32:02 Nodes: 1 Procs: 1 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 0 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 Mar03-2024 21:32:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:32:05 Nodes: 1 Procs: 1 Mar03-2024 21:32:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:32:06 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 319.87519999999995 AuxInfo=1/1/N:6;4;7;1;2;3;5;8;9;10/rA:11nOO1O1MoO1MoOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0927,1.1383,-.6139;-2.3863,-.4673,1.5665;-2.6729,1.3124,-.5436;1.513,.2005,-.129;2.1962,-.1793,-1.723;-1.6769,-.0977,-.035;2.6229,-1.1771,.9684;-2.1218,-1.3809,-1.1892;.1334,-.9504,.604;2.3924,1.5507,.6299;3.5135,-.78,1.049;/R:/0/N:4,6,7,5,10,2,3,8,1,9/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1 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 Mar03-2024 21:32:05 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar03-2024 21:32:04 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar03-2024 21:32:03 1 1 Hydrogen TZP 1 1 -3.47338218 0.00097947 0.00100000 T 0.00031443 0.00066667 T 0.00097947 0.00031443 0.00094977 0.01000000 T 0.00042593 0.00666667 T Cartesian 319.87519999999995 AuxInfo=1/1/N:6;4;7;1;2;3;5;8;9;10/rA:11nOO1O1MoO1MoOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0929,1.1386,-.613;-2.3866,-.4665,1.5665;-2.6735,1.3122,-.5444;1.5131,.2005,-.1287;2.1961,-.1789,-1.7229;-1.677,-.0977,-.0351;2.623,-1.1768,.9688;-2.1217,-1.3811,-1.189;.1336,-.9511,.6036;2.3923,1.551,.6297;3.5143,-.781,1.0483;/R:/0/N:4,6,7,5,10,2,3,8,1,9/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1 2 2 CONVERGED -3.47338571 0.00077301 0.00100000 T 0.00026156 0.00066667 T 0.00077301 0.00026156 0.00564221 0.01000000 T 0.00248057 0.00666667 T NOSYM -3 O O O Mo O Mo O O O O H 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 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-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.057 0.024 0.006 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.912 -0.396 -0.090 -55.105371 12.370730 37.718905 93.205418 177.797442 201.961975 209.742266 214.359909 253.914274 290.067112 303.730485 308.522554 319.747548 333.351293 348.354745 416.103147 439.768115 546.590734 562.594642 680.157600 769.902753 795.662925 799.831715 823.526820 839.921896 856.815776 3642.854856 384.412493 0.000000 173.288796 861.725489 154.694566 259.438356 250.707199 2696.872930 1283.169064 37.841582 710.544294 252.583116 47.195752 1193.733521 1233.462570 907.628884 3948.140625 3826.655545 1284.066726 5477.443765 3471.599669 2168.780108 1924.276378 2276.192589 1658.112271 322.967231 37.191845 -5.309694 0.000000 1.638354 20.132058 6.894117 13.133542 13.180468 144.904582 81.667463 2.751350 54.095060 19.533016 3.782581 99.744189 107.702498 94.664551 435.205546 524.275673 181.076151 933.825121 669.951835 432.536452 385.783936 469.856049 349.084774 69.362380 33.959998 -55.105 -12.358 -0.058 0.024 0.037 5.164 -0.00011076 19.164471 1.000000 298.150000 1104.1196 4311.4495 4442.4970 1 NOSYM 298.15 43.229 31.426 31.474 106.130 0.889 0.889 25.562 27.339 2.981 2.981 32.601 38.563 319.87519999999995 AuxInfo=1/1/N:6;4;7;1;2;3;5;8;9;10/rA:11nOO1O1MoO1MoOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0929,1.1386,-.613;-2.3866,-.4665,1.5665;-2.6735,1.3122,-.5444;1.5131,.2005,-.1287;2.1961,-.1789,-1.7229;-1.677,-.0977,-.0351;2.623,-1.1768,.9688;-2.1217,-1.3811,-1.189;.1336,-.9511,.6036;2.3923,1.551,.6297;3.5143,-.781,1.0483;/R:/0/N:4,6,7,5,10,2,3,8,1,9/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 -6.442 -6.284 -6.006 -5.933 -5.687 -5.570 -5.434 -5.373 -5.279 -5.161 -2.089 -1.656 -1.244 -0.962 -0.449 -0.297 -0.097 0.267 0.615 0.711 A A A A A A A A A A A A A A A A A A A A 0.00000000016921 0.00006584024615 0.00003895476382 1 2 3 4 5 6 7 8 9 10 11 8 8 8 8 8 8 8 8 42 42 1 -0.092886 1.138555 -0.612998 -2.386555 -0.466531 1.566469 -2.673539 1.312221 -0.544403 2.196107 -0.178912 -1.722863 2.623004 -1.176791 0.968788 -2.121737 -1.381120 -1.188996 0.133608 -0.951142 0.603607 2.392300 1.551041 0.629717 1.513092 0.200457 -0.128733 -1.677018 -0.097724 -0.035051 3.514279 -0.780968 1.048348 1 3 -3 -0.092886 1.138555 -0.612998 Rho 0.3190889E+03 3,-3 2 3 -3 -2.386555 -0.466531 1.566469 Rho 0.3192134E+03 3,-3 3 3 -3 -2.673539 1.312221 -0.544403 Rho 0.3192105E+03 3,-3 4 3 -3 2.196107 -0.178912 -1.722863 Rho 0.3192614E+03 3,-3 5 3 -3 2.623004 -1.176791 0.968788 Rho 0.3188299E+03 3,-3 6 3 -3 -2.121737 -1.381120 -1.188996 Rho 0.3192266E+03 3,-3 7 3 -3 0.133608 -0.951142 0.603607 Rho 0.3190700E+03 3,-3 8 3 -3 2.392300 1.551041 0.629717 Rho 0.3192630E+03 3,-3 9 3 -3 1.513092 0.200457 -0.128733 Rho 0.1240652E+06 3,-3 10 3 -3 -1.677018 -0.097724 -0.035051 Rho 0.1240650E+06 3,-3 11 3 -3 3.514279 -0.780968 1.048348 Rho 0.4823099E+00 3,-3 12 3 -1 -0.722503 -0.530165 0.291724 Rho 0.9506275E-01 |GRAD(Rho)| 0.4413303E-14 GRAD(Rho)x -0.3514140E-14 GRAD(Rho)y -0.1865878E-14 GRAD(Rho)z 0.1909597E-14 Laplacian 0.3495958E+00 (-1/4)Del**2(Rho)) -0.8739896E-01 Diamond 0.4041867E+00 Metallicity 0.3902991E+01 Ellipticity 0.6039980E-01 Gb(Abramov) 0.1151189E+00 Vb(Abramov) -0.1428388E+00 Hb(Abramov) -0.2771991E-01 Ex_ueg -0.3204293E-01 Ec_ueg -0.5026954E-02 Delta_ex -0.3358255E-01 Delta_ec 0.9699007E-02 Delta_et -0.1190806E+00 Pxc 0.6374224E+01 Qxc -0.3462472E+01 3,-1 13 3 +1 -0.243758 0.061289 -0.020766 Rho 0.4142151E-01 |GRAD(Rho)| 0.8054514E-16 GRAD(Rho)x 0.5725605E-16 GRAD(Rho)y 0.3726239E-16 GRAD(Rho)z -0.4267058E-16 Laplacian 0.1633452E+00 (-1/4)Del**2(Rho)) -0.4083630E-01 Diamond 0.2940696E-01 Metallicity 0.2091944E+01 Ellipticity -0.2021748E+01 Gb(Abramov) 0.4146208E-01 Vb(Abramov) -0.4208785E-01 Hb(Abramov) -0.6257746E-03 Ex_ueg -0.1058489E-01 Ec_ueg -0.1946485E-02 Delta_ex -0.1090486E-01 Delta_ec 0.1441452E-02 Delta_et -0.1398465E-01 Pxc 0.5437952E+01 Qxc -0.7565191E+01 3,+1 14 3 -1 -0.845611 0.542085 -0.332451 Rho 0.9648186E-01 |GRAD(Rho)| 0.3014086E-16 GRAD(Rho)x -0.1703553E-16 GRAD(Rho)y 0.1410140E-16 GRAD(Rho)z 0.2047956E-16 Laplacian 0.3484318E+00 (-1/4)Del**2(Rho)) -0.8710795E-01 Diamond 0.4094867E+00 Metallicity 0.4013945E+01 Ellipticity 0.8016035E-01 Gb(Abramov) 0.1163464E+00 Vb(Abramov) -0.1455848E+00 Hb(Abramov) -0.2923844E-01 Ex_ueg -0.3268230E-01 Ec_ueg -0.5112433E-02 Delta_ex -0.3357498E-01 Delta_ec 0.9615326E-02 Delta_et -0.1183825E+00 Pxc 0.6392710E+01 Qxc -0.3491819E+01 3,-1 15 3 -1 1.981127 0.919386 0.280245 Rho 0.2038273E+00 |GRAD(Rho)| 0.9376721E-14 GRAD(Rho)x -0.4576580E-14 GRAD(Rho)y -0.6848363E-14 GRAD(Rho)z -0.4480818E-14 Laplacian 0.7527605E+00 (-1/4)Del**2(Rho)) -0.1881901E+00 Diamond 0.2193858E+01 Metallicity 0.6462396E+01 Ellipticity 0.2350193E-01 Gb(Abramov) 0.3281533E+00 Vb(Abramov) -0.4681164E+00 Hb(Abramov) -0.1399631E+00 Ex_ueg -0.8859342E-01 Ec_ueg -0.1197455E-01 Delta_ex -0.8722811E-01 Delta_ec 0.1750137E-01 Delta_et -0.2405348E+00 Pxc 0.7398478E+01 Qxc -0.4984074E+01 3,-1 16 3 -1 2.103111 -0.506833 0.444774 Rho 0.9990128E-01 |GRAD(Rho)| 0.2866076E-15 GRAD(Rho)x 0.1447884E-15 GRAD(Rho)y -0.2043891E-15 GRAD(Rho)z 0.1393030E-15 Laplacian 0.3573496E+00 (-1/4)Del**2(Rho)) -0.8933739E-01 Diamond 0.4497187E+00 Metallicity 0.4147678E+01 Ellipticity 0.1259756E+00 Gb(Abramov) 0.1213154E+00 Vb(Abramov) -0.1532934E+00 Hb(Abramov) -0.3197799E-01 Ex_ueg -0.3423575E-01 Ec_ueg -0.5319072E-02 Delta_ex -0.3491607E-01 Delta_ec 0.1014432E-01 Delta_et -0.1262049E+00 Pxc 0.6436413E+01 Qxc -0.3441932E+01 3,-1 17 3 -1 1.877155 -0.003643 -0.979629 Rho 0.2070818E+00 |GRAD(Rho)| 0.7340095E-16 GRAD(Rho)x -0.5334275E-16 GRAD(Rho)y 0.1292911E-16 GRAD(Rho)z -0.4873489E-16 Laplacian 0.7439295E+00 (-1/4)Del**2(Rho)) -0.1859824E+00 Diamond 0.2217389E+01 Metallicity 0.6714051E+01 Ellipticity 0.1465892E-01 Gb(Abramov) 0.3321041E+00 Vb(Abramov) -0.4782259E+00 Hb(Abramov) -0.1461217E+00 Ex_ueg -0.9048453E-01 Ec_ueg -0.1219333E-01 Delta_ex -0.8660458E-01 Delta_ec 0.1730817E-01 Delta_et -0.2384790E+00 Pxc 0.7420821E+01 Qxc -0.5003681E+01 3,-1 18 3 -1 3.303699 -0.872190 1.027747 Rho 0.3390748E+00 |GRAD(Rho)| 0.3216510E-15 GRAD(Rho)x 0.2792253E-15 GRAD(Rho)y -0.1092257E-15 GRAD(Rho)z -0.1164575E-15 Laplacian -0.1597631E+01 (-1/4)Del**2(Rho)) 0.3994078E+00 Diamond 0.6049855E+01 Metallicity -0.7111522E+01 Ellipticity 0.7897198E-02 Gb(Abramov) 0.2071277E+00 Vb(Abramov) -0.8136632E+00 Hb(Abramov) -0.6065355E+00 Ex_ueg -0.1746274E+00 Ec_ueg -0.2155796E-01 Delta_ex 0.1625304E+00 Delta_ec 0.5613590E-01 Delta_et -0.1363020E+01 Pxc 0.8100368E+01 Qxc 0.2895302E+01 3,-1 19 3 -1 -2.200163 0.658799 -0.306497 Rho 0.1941155E+00 |GRAD(Rho)| 0.1018238E-14 GRAD(Rho)x 0.3123586E-15 GRAD(Rho)y -0.9183735E-15 GRAD(Rho)z 0.3095668E-15 Laplacian 0.7298069E+00 (-1/4)Del**2(Rho)) -0.1824517E+00 Diamond 0.1997158E+01 Metallicity 0.6144769E+01 Ellipticity 0.7825988E-02 Gb(Abramov) 0.3084884E+00 Vb(Abramov) -0.4345251E+00 Hb(Abramov) -0.1260367E+00 Ex_ueg -0.8301030E-01 Ec_ueg -0.1132519E-01 Delta_ex -0.8346039E-01 Delta_ec 0.1708724E-01 Delta_et -0.2335471E+00 Pxc 0.7329703E+01 Qxc -0.4884368E+01 3,-1 20 3 -1 0.785322 -0.406843 0.259744 Rho 0.1415209E+00 |GRAD(Rho)| 0.5493231E-15 GRAD(Rho)x 0.8922984E-16 GRAD(Rho)y 0.4597830E-15 GRAD(Rho)z 0.2870425E-15 Laplacian 0.4863904E+00 (-1/4)Del**2(Rho)) -0.1215976E+00 Diamond 0.9295724E+00 Metallicity 0.5444971E+01 Ellipticity 0.9067559E-01 Gb(Abramov) 0.1914143E+00 Vb(Abramov) -0.2612310E+00 Hb(Abramov) -0.6981670E-01 Ex_ueg -0.5446853E-01 Ec_ueg -0.7902956E-02 Delta_ex -0.5160719E-01 Delta_ec 0.1271970E-01 Delta_et -0.1683361E+00 Pxc 0.6892172E+01 Qxc -0.4057263E+01 3,-1 21 3 -1 0.657591 0.685193 -0.376872 Rho 0.1472378E+00 |GRAD(Rho)| 0.7748876E-13 GRAD(Rho)x 0.6218454E-13 GRAD(Rho)y 0.2934125E-13 GRAD(Rho)z 0.3573069E-13 Laplacian 0.5239267E+00 (-1/4)Del**2(Rho)) -0.1309817E+00 Diamond 0.1060164E+01 Metallicity 0.5399761E+01 Ellipticity 0.8242141E-01 Gb(Abramov) 0.2051994E+00 Vb(Abramov) -0.2794172E+00 Hb(Abramov) -0.7421775E-01 Ex_ueg -0.5742187E-01 Ec_ueg -0.8266926E-02 Delta_ex -0.5623191E-01 Delta_ec 0.1375324E-01 Delta_et -0.1834996E+00 Pxc 0.6945976E+01 Qxc -0.4088631E+01 3,-1 22 3 -1 -2.052401 -0.292828 0.821112 Rho 0.1995803E+00 |GRAD(Rho)| 0.3017886E-15 GRAD(Rho)x 0.1076884E-15 GRAD(Rho)y -0.2734900E-16 GRAD(Rho)z -0.2805915E-15 Laplacian 0.7190900E+00 (-1/4)Del**2(Rho)) -0.1797725E+00 Diamond 0.2056507E+01 Metallicity 0.6531699E+01 Ellipticity 0.9026612E-02 Gb(Abramov) 0.3155516E+00 Vb(Abramov) -0.4513308E+00 Hb(Abramov) -0.1357791E+00 Ex_ueg -0.8614076E-01 Ec_ueg -0.1168994E-01 Delta_ex -0.8296862E-01 Delta_ec 0.1697541E-01 Delta_et -0.2334729E+00 Pxc 0.7368797E+01 Qxc -0.4887577E+01 3,-1 23 3 -1 -1.914304 -0.782431 -0.651075 Rho 0.2033125E+00 |GRAD(Rho)| 0.1592607E-15 GRAD(Rho)x -0.8993457E-16 GRAD(Rho)y 0.1177986E-15 GRAD(Rho)z 0.5830297E-16 Laplacian 0.7248953E+00 (-1/4)Del**2(Rho)) -0.1812238E+00 Diamond 0.2120386E+01 Metallicity 0.6682586E+01 Ellipticity 0.4831117E-02 Gb(Abramov) 0.3226565E+00 Vb(Abramov) -0.4640892E+00 Hb(Abramov) -0.1414327E+00 Ex_ueg -0.8829519E-01 Ec_ueg -0.1193999E-01 Delta_ex -0.8403878E-01 Delta_ec 0.1703306E-01 Delta_et -0.2346478E+00 Pxc 0.7394912E+01 Qxc -0.4933863E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 21 14 22 19 17 16 20 15 23 12 18 1 1 2 3 4 4 4 4 6 6 7 4 6 6 6 5 7 9 10 8 9 11 1.921902 2.090905 1.790064 1.800122 1.775298 2.081650 1.940483 1.781104 1.782265 2.101089 0.978457 1.922271 2.091104 1.790121 1.800437 1.775321 2.082236 1.940549 1.781222 1.782315 2.101754 0.978532 23 25 23 22 21 25 23 21 21 25 16 1 2 3 4 5 6 7 8 9 10 11 O O O Mo O Mo O O O O H -0.9572 -0.8809 -0.8796 2.0043 -0.8549 1.8777 -0.8732 -0.8775 -0.9742 -0.8557 0.2712 1.9349 1.9497 1.9449 2.0219 1.9551 2.0424 1.8783 1.9525 1.9319 1.9536 0.6160 4.9947 4.9066 4.9113 6.2227 4.8731 6.2467 4.9651 4.8993 5.0166 4.8758 0.1128 0.0276 0.0246 0.0233 3.7511 0.0267 3.8332 0.0298 0.0258 0.0257 0.0263 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 O O O Mo O Mo O O O O H -1.268025 -1.185192 -1.181492 3.080905 -1.152252 3.048211 -0.782139 -1.178058 -1.271534 -1.140480 0.030055 -1.032687 -1.000637 -1.019121 2.296701 -0.940499 2.302721 -0.981045 -0.978140 -1.032541 -0.938007 0.323254 -0.976678 -0.839784 -0.834781 2.136820 -0.885436 1.653711 -0.906302 -0.814422 -0.956674 -0.867683 0.291229 4.86560907 0.66050276 0.96963596 5.00505838 -31.26261092 -0.71811550 1.57910864 13.60529210 3.47672537 17.65731882 -51.8437 86.3979 -31.9795 -79.7403 -17.3501 -94.5156 Mar03-2024 21:32:02 Nodes: 1 Procs: 1 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 0 Mar03-2024 21:32:03 Nodes: 1 Procs: 1 Mar03-2024 21:32:04 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:32:05 Nodes: 1 Procs: 1 Mar03-2024 21:32:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:32:06 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -3.47338218 -3.47338571 GEOMETRY CONVERGED