ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 00:06:10 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 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 00:06:11 Hydrogen (TZP) 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 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 0 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 00:06:12 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 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 0 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 00:06:12 Nodes: 1 Procs: 1 Mar04-2024 00:06:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 00:06:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 911.6274000000004 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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 Mar04-2024 00:06:12 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar04-2024 00:06:11 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar04-2024 00:06:10 1 1 Hydrogen TZP 1 1 -8.89895840 0.00051992 0.00100000 T 0.00016474 0.00066667 T 0.00051992 0.00016474 0.00260747 0.01000000 T 0.00098510 0.00666667 T Cartesian 911.6274000000004 AuxInfo=1/1/N:2;4;6;8;12;10;9;1;3;5;7;11;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:28nO1MoOMoO1MoO1MoOMoO1MoOO1OOOO1O1O1OO1O1O1OO1OH/rB:;;;s2;s3;s4;;;s1s9;;s3s11;s2s8;s2;s4s6;s4s10;s8s10;s6;s8;s8;s2s12;s4;s6;s12;s4s6;s10;s2s12;s9;/rC:4.1552,-1.9464,.8216;-.127,3.5367,-.3259;-2.6898,-.1437,.6917;-.2063,-3.8561,.1619;.0226,4.9802,.6747;-2.7478,-2.0426,.2429;.0011,-5.2811,1.1748;3.3227,2.0484,.0811;1.9493,-1.645,-1.4883;2.5219,-1.4334,.4259;-3.7696,2.4197,1.059;-2.6052,1.6484,-.0146;1.6718,2.7634,.4601;.5853,3.8229,-1.9091;-2.0816,-3.9456,-.178;1.553,-3.0109,.7756;3.2212,.3336,-.5826;-3.9981,-2.5591,1.3679;4.3028,2.1031,1.5479;4.1183,3.029,-1.1485;-1.9604,3.5493,-.7213;.4344,-4.1092,-1.4739;-3.3873,-1.8628,-1.385;-3.2881,1.3282,-1.6032;-.8474,-2.0606,.7545;1.926,-.3737,1.6922;-.6948,1.7229,.3393;1.4707,-2.5071,-1.5808;/R:/0/N:8,10,2,4,12,6,19,20,9,1,26,5,14,7,22,11,24,18,23,17,13,16,21,27,15,25,3/E:(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(23,24)(25,26)/CRV:7.1,8.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 2 2 CONVERGED -8.89896472 0.00036134 0.00100000 T 0.00011824 0.00066667 T 0.00036134 0.00011824 0.00384242 0.01000000 T 0.00146089 0.00666667 T NOSYM -5 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 19897.5334 26943.3320 43680.8433 1 NOSYM 298.15 46.347 38.391 130.793 215.530 0.889 0.889 66.590 68.367 2.981 2.981 107.513 113.474 5455.28 208.17 5811.29 2.057189 -5.745 16.882 25.707 27.097 34.370 40.690 45.310 51.472 53.108 61.715 74.705 81.473 98.171 99.290 104.328 123.803 129.368 142.808 153.661 164.616 171.569 182.343 186.570 194.074 195.858 205.990 212.921 219.782 228.212 229.873 236.134 244.773 250.290 264.813 278.426 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-4.109228 -1.473870 -3.387291 -1.862758 -1.384965 -3.288142 1.328230 -1.603186 -0.847405 -2.060643 0.754496 1.926004 -0.373730 1.692210 -0.694762 1.722895 0.339268 -0.126989 3.536736 -0.325925 -0.206276 -3.856073 0.161867 -2.747775 -2.042636 0.242905 3.322655 2.048407 0.081091 2.521903 -1.433401 0.425870 -2.605179 1.648359 -0.014573 1.470726 -2.507060 -1.580788 1 3 -3 4.155174 -1.946412 0.821558 Rho 0.3193418E+03 3,-3 2 3 -3 -2.689840 -0.143685 0.691726 Rho 0.3189637E+03 3,-3 3 3 -3 0.022611 4.980153 0.674671 Rho 0.3193287E+03 3,-3 4 3 -3 0.001124 -5.281073 1.174815 Rho 0.3193406E+03 3,-3 5 3 -3 1.949303 -1.645013 -1.488305 Rho 0.3188116E+03 3,-3 6 3 -3 -3.769584 2.419712 1.058964 Rho 0.3193381E+03 3,-3 7 3 -3 1.671783 2.763425 0.460125 Rho 0.3189938E+03 3,-3 8 3 -3 0.585336 3.822897 -1.909053 Rho 0.3193417E+03 3,-3 9 3 -3 -2.081628 -3.945648 -0.177962 Rho 0.3190869E+03 3,-3 10 3 -3 1.552974 -3.010875 0.775607 Rho 0.3190050E+03 3,-3 11 3 -3 3.221151 0.333596 -0.582558 Rho 0.3190531E+03 3,-3 12 3 -3 -3.998059 -2.559119 1.367887 Rho 0.3193428E+03 3,-3 13 3 -3 4.302817 2.103068 1.547858 Rho 0.3192979E+03 3,-3 14 3 -3 4.118332 3.029045 -1.148467 Rho 0.3193022E+03 3,-3 15 3 -3 -1.960375 3.549290 -0.721349 Rho 0.3191091E+03 3,-3 16 3 -3 0.434418 -4.109228 -1.473870 Rho 0.3193142E+03 3,-3 17 3 -3 -3.387291 -1.862758 -1.384965 Rho 0.3193740E+03 3,-3 18 3 -3 -3.288142 1.328230 -1.603186 Rho 0.3193662E+03 3,-3 19 3 -3 -0.847405 -2.060643 0.754496 Rho 0.3191603E+03 3,-3 20 3 -3 1.926004 -0.373730 1.692210 Rho 0.3193804E+03 3,-3 21 3 -3 -0.694762 1.722895 0.339268 Rho 0.3191582E+03 3,-3 22 3 -3 -0.126989 3.536736 -0.325925 Rho 0.1240650E+06 3,-3 23 3 -3 -0.206276 -3.856073 0.161867 Rho 0.1240650E+06 3,-3 24 3 -3 -2.747775 -2.042636 0.242905 Rho 0.1240649E+06 3,-3 25 3 -3 3.322655 2.048407 0.081091 Rho 0.1240654E+06 3,-3 26 3 -3 2.521903 -1.433401 0.425870 Rho 0.1240648E+06 3,-3 27 3 -3 -2.605179 1.648359 -0.014573 Rho 0.1240648E+06 3,-3 28 3 -3 1.470726 -2.507060 -1.580788 Rho 0.4596570E+00 3,-3 29 3 -1 -2.709723 -1.039485 0.466910 Rho 0.1277326E+00 |GRAD(Rho)| 0.6042958E-14 GRAD(Rho)x -0.8475285E-16 GRAD(Rho)y -0.5970634E-14 GRAD(Rho)z -0.9282770E-15 Laplacian 0.5360885E+00 (-1/4)Del**2(Rho)) -0.1340221E+00 Diamond 0.8959411E+00 Metallicity 0.4164340E+01 Ellipticity 0.9668890E-02 Gb(Abramov) 0.1823670E+00 Vb(Abramov) -0.2307119E+00 Hb(Abramov) -0.4834490E-01 Ex_ueg -0.4751025E-01 Ec_ueg -0.7033712E-02 Delta_ex -0.5536809E-01 Delta_ec 0.1414954E-01 Delta_et -0.1838146E+00 Pxc 0.6754648E+01 Qxc -0.3913066E+01 3,-1 30 3 +1 -3.222432 -0.257042 -1.243750 Rho 0.5544052E-02 |GRAD(Rho)| 0.2626342E-17 GRAD(Rho)x -0.1079274E-17 GRAD(Rho)y -0.2039277E-17 GRAD(Rho)z -0.1254667E-17 Laplacian 0.2294398E-01 (-1/4)Del**2(Rho)) -0.5735995E-02 Diamond 0.6797983E-03 Metallicity 0.5215828E+00 Ellipticity -0.6917596E+01 Gb(Abramov) 0.4322629E-02 Vb(Abramov) -0.2909264E-02 Hb(Abramov) 0.1413366E-02 Ex_ueg -0.7246942E-03 Ec_ueg -0.1704002E-03 Delta_ex -0.1216499E-02 Delta_ec 0.8164121E-03 Delta_et -0.4535848E-02 Pxc 0.4252895E+01 Qxc -0.1490055E+01 3,+1 31 3 -1 -3.244144 -0.260207 -1.304304 Rho 0.5545446E-02 |GRAD(Rho)| 0.8203939E-17 GRAD(Rho)x -0.3647095E-18 GRAD(Rho)y 0.8163714E-17 GRAD(Rho)z -0.7248289E-18 Laplacian 0.2248439E-01 (-1/4)Del**2(Rho)) -0.5621098E-02 Diamond 0.7180867E-03 Metallicity 0.5324671E+00 Ellipticity 0.5516419E+01 Gb(Abramov) 0.4246241E-02 Vb(Abramov) -0.2871383E-02 Hb(Abramov) 0.1374858E-02 Ex_ueg -0.7249372E-03 Ec_ueg -0.1704606E-03 Delta_ex -0.1233988E-02 Delta_ec 0.8746895E-03 Delta_et -0.4833638E-02 Pxc 0.4252815E+01 Qxc -0.1410773E+01 3,-1 32 3 -1 -1.597299 1.699187 0.166596 Rho 0.1398648E+00 |GRAD(Rho)| 0.7371719E-15 GRAD(Rho)x -0.7287600E-15 GRAD(Rho)y -0.6959392E-16 GRAD(Rho)z -0.8653289E-16 Laplacian 0.4836141E+00 (-1/4)Del**2(Rho)) -0.1209035E+00 Diamond 0.9059202E+00 Metallicity 0.5369844E+01 Ellipticity 0.7092626E-01 Gb(Abramov) 0.1888079E+00 Vb(Abramov) -0.2567122E+00 Hb(Abramov) -0.6790434E-01 Ex_ueg -0.5362036E-01 Ec_ueg -0.7797907E-02 Delta_ex -0.5110741E-01 Delta_ec 0.1257837E-01 Delta_et -0.1659505E+00 Pxc 0.6876250E+01 Qxc -0.4063118E+01 3,-1 33 3 +1 -1.447926 2.566056 -0.182020 Rho 0.4316769E-01 |GRAD(Rho)| 0.2511013E-13 GRAD(Rho)x -0.1769722E-13 GRAD(Rho)y -0.1729182E-13 GRAD(Rho)z 0.4280223E-14 Laplacian 0.1594972E+00 (-1/4)Del**2(Rho)) -0.3987430E-01 Diamond 0.3206787E-01 Metallicity 0.2295046E+01 Ellipticity -0.2593427E+01 Gb(Abramov) 0.4183510E-01 Vb(Abramov) -0.4379589E-01 Hb(Abramov) -0.1960791E-02 Ex_ueg -0.1118399E-01 Ec_ueg -0.2040843E-02 Delta_ex -0.1086411E-01 Delta_ec 0.1561231E-02 Delta_et -0.1529882E-01 Pxc 0.5480082E+01 Qxc -0.6958684E+01 3,+1 34 3 -1 -0.095459 -4.616032 0.705567 Rho 0.2149980E+00 |GRAD(Rho)| 0.1160530E-15 GRAD(Rho)x 0.1896676E-16 GRAD(Rho)y -0.7621941E-16 GRAD(Rho)z 0.8543513E-16 Laplacian 0.7749164E+00 (-1/4)Del**2(Rho)) -0.1937291E+00 Diamond 0.2412919E+01 Metallicity 0.6861448E+01 Ellipticity 0.2697272E-01 Gb(Abramov) 0.3506964E+00 Vb(Abramov) -0.5076638E+00 Hb(Abramov) -0.1569673E+00 Ex_ueg -0.9512566E-01 Ec_ueg -0.1272795E-01 Delta_ex -0.9106443E-01 Delta_ec 0.1780407E-01 Delta_et -0.2458161E+00 Pxc 0.7473763E+01 Qxc -0.5114809E+01 3,-1 35 3 -1 0.136986 -3.988657 -0.711265 Rho 0.2079527E+00 |GRAD(Rho)| 0.3101119E-15 GRAD(Rho)x 0.1033787E-15 GRAD(Rho)y 0.1008986E-15 GRAD(Rho)z -0.2744116E-15 Laplacian 0.7428853E+00 (-1/4)Del**2(Rho)) -0.1857213E+00 Diamond 0.2225085E+01 Metallicity 0.6770680E+01 Ellipticity 0.1999142E-01 Gb(Abramov) 0.3333908E+00 Vb(Abramov) -0.4810603E+00 Hb(Abramov) -0.1476695E+00 Ex_ueg -0.9099226E-01 Ec_ueg -0.1225198E-01 Delta_ex -0.8657358E-01 Delta_ec 0.1725930E-01 Delta_et -0.2378630E+00 Pxc 0.7426742E+01 Qxc -0.5016055E+01 3,-1 36 3 -1 -2.968284 1.479533 -0.865455 Rho 0.2162924E+00 |GRAD(Rho)| 0.3344090E-15 GRAD(Rho)x 0.2414789E-15 GRAD(Rho)y 0.4386953E-16 GRAD(Rho)z -0.2271404E-15 Laplacian 0.7773074E+00 (-1/4)Del**2(Rho)) -0.1943268E+00 Diamond 0.2441536E+01 Metallicity 0.6909115E+01 Ellipticity 0.2894449E-01 Gb(Abramov) 0.3533223E+00 Vb(Abramov) -0.5123178E+00 Hb(Abramov) -0.1589955E+00 Ex_ueg -0.9589000E-01 Ec_ueg -0.1281569E-01 Delta_ex -0.9150901E-01 Delta_ec 0.1786857E-01 Delta_et -0.2469542E+00 Pxc 0.7482235E+01 Qxc -0.5121226E+01 3,-1 37 3 -1 -3.226228 2.062804 0.559066 Rho 0.2146407E+00 |GRAD(Rho)| 0.6532583E-15 GRAD(Rho)x -0.4019137E-15 GRAD(Rho)y 0.3821542E-15 GRAD(Rho)z 0.3452100E-15 Laplacian 0.7673065E+00 (-1/4)Del**2(Rho)) -0.1918266E+00 Diamond 0.2387932E+01 Metallicity 0.6910315E+01 Ellipticity 0.2485805E-01 Gb(Abramov) 0.3488148E+00 Vb(Abramov) -0.5058030E+00 Hb(Abramov) -0.1569882E+00 Ex_ueg -0.9491494E-01 Ec_ueg -0.1270374E-01 Delta_ex -0.9015306E-01 Delta_ec 0.1767590E-01 Delta_et -0.2441658E+00 Pxc 0.7471415E+01 Qxc -0.5100339E+01 3,-1 38 3 -1 -1.197850 -3.890284 -0.012212 Rho 0.1502164E+00 |GRAD(Rho)| 0.5449245E-13 GRAD(Rho)x -0.4103784E-13 GRAD(Rho)y 0.4821002E-14 GRAD(Rho)z 0.3552578E-13 Laplacian 0.5526265E+00 (-1/4)Del**2(Rho)) -0.1381566E+00 Diamond 0.1131039E+01 Metallicity 0.5293102E+01 Ellipticity 0.9668133E-01 Gb(Abramov) 0.2139840E+00 Vb(Abramov) -0.2898113E+00 Hb(Abramov) -0.7582732E-01 Ex_ueg -0.5897593E-01 Ec_ueg -0.8457367E-02 Delta_ex -0.5945938E-01 Delta_ec 0.1417970E-01 Delta_et -0.1891751E+00 Pxc 0.6973320E+01 Qxc -0.4193275E+01 3,-1 39 3 +1 -1.542107 -2.943866 0.262211 Rho 0.4481267E-01 |GRAD(Rho)| 0.7467276E-14 GRAD(Rho)x -0.5569178E-15 GRAD(Rho)y 0.7198598E-14 GRAD(Rho)z 0.1905318E-14 Laplacian 0.1694912E+00 (-1/4)Del**2(Rho)) -0.4237280E-01 Diamond 0.3703188E-01 Metallicity 0.2298621E+01 Ellipticity -0.2820333E+01 Gb(Abramov) 0.4448170E-01 Vb(Abramov) -0.4659060E-01 Hb(Abramov) -0.2108899E-02 Ex_ueg -0.1175582E-01 Ec_ueg -0.2130210E-02 Delta_ex -0.1172773E-01 Delta_ec 0.1759231E-02 Delta_et -0.1737730E-01 Pxc 0.5518619E+01 Qxc -0.6666394E+01 3,+1 40 3 -1 -1.746153 -2.061947 0.507978 Rho 0.1326813E+00 |GRAD(Rho)| 0.7188924E-13 GRAD(Rho)x 0.4096547E-13 GRAD(Rho)y -0.5901895E-13 GRAD(Rho)z -0.2580198E-14 Laplacian 0.4546924E+00 (-1/4)Del**2(Rho)) -0.1136731E+00 Diamond 0.8008474E+00 Metallicity 0.5230921E+01 Ellipticity 0.8086803E-01 Gb(Abramov) 0.1748846E+00 Vb(Abramov) -0.2360960E+00 Hb(Abramov) -0.6121146E-01 Ex_ueg -0.4998018E-01 Ec_ueg -0.7344263E-02 Delta_ex -0.4745741E-01 Delta_ec 0.1200637E-01 Delta_et -0.1571560E+00 Pxc 0.6805337E+01 Qxc -0.3952685E+01 3,-1 41 3 -1 -0.547018 -2.913891 0.474234 Rho 0.1235477E+00 |GRAD(Rho)| 0.1187661E-12 GRAD(Rho)x 0.1162196E-12 GRAD(Rho)y -0.2226383E-13 GRAD(Rho)z 0.1013481E-13 Laplacian 0.4243141E+00 (-1/4)Del**2(Rho)) -0.1060785E+00 Diamond 0.6833708E+00 Metallicity 0.4977179E+01 Ellipticity 0.8979141E-01 Gb(Abramov) 0.1587143E+00 Vb(Abramov) -0.2113501E+00 Hb(Abramov) -0.5263578E-01 Ex_ueg -0.4544622E-01 Ec_ueg -0.6772370E-02 Delta_ex -0.4350160E-01 Delta_ec 0.1133552E-01 Delta_et -0.1465201E+00 Pxc 0.6710534E+01 Qxc -0.3837637E+01 3,-1 42 3 -1 1.089415 -3.052881 -1.505690 Rho 0.2844837E-01 |GRAD(Rho)| 0.2906011E-16 GRAD(Rho)x -0.1758235E-16 GRAD(Rho)y -0.2310415E-16 GRAD(Rho)z -0.1244717E-17 Laplacian 0.9016198E-01 (-1/4)Del**2(Rho)) -0.2254049E-01 Diamond 0.3011956E-01 Metallicity 0.2026214E+01 Ellipticity 0.5938366E-01 Gb(Abramov) 0.2263897E-01 Vb(Abramov) -0.2273745E-01 Hb(Abramov) -0.9847861E-04 Ex_ueg -0.6413988E-02 Ec_ueg -0.1263853E-02 Delta_ex -0.7270778E-02 Delta_ec 0.4146415E-02 Delta_et -0.3741303E-01 Pxc 0.5074947E+01 Qxc -0.1753509E+01 3,-1 43 3 +1 1.212775 -2.917047 -0.706819 Rho 0.1343189E-01 |GRAD(Rho)| 0.1170854E-16 GRAD(Rho)x -0.5641975E-17 GRAD(Rho)y -0.2780020E-17 GRAD(Rho)z -0.9875697E-17 Laplacian 0.5431667E-01 (-1/4)Del**2(Rho)) -0.1357917E-01 Diamond 0.2335593E-02 Metallicity 0.9628872E+00 Ellipticity -0.1435737E+01 Gb(Abramov) 0.1123198E-01 Vb(Abramov) -0.8884791E-02 Hb(Abramov) 0.2347188E-02 Ex_ueg -0.2358132E-02 Ec_ueg -0.5260672E-03 Delta_ex -0.2699845E-02 Delta_ec 0.6139817E-03 Delta_et -0.4797288E-02 Pxc 0.4482567E+01 Qxc -0.4397273E+01 3,+1 44 3 -1 0.710081 -3.396985 0.478020 Rho 0.1027895E+00 |GRAD(Rho)| 0.3487659E-16 GRAD(Rho)x 0.1849920E-16 GRAD(Rho)y -0.2929040E-16 GRAD(Rho)z 0.4028489E-17 Laplacian 0.4145737E+00 (-1/4)Del**2(Rho)) -0.1036434E+00 Diamond 0.5339311E+00 Metallicity 0.3749091E+01 Ellipticity 0.1693959E-01 Gb(Abramov) 0.1338570E+00 Vb(Abramov) -0.1640707E+00 Hb(Abramov) -0.3021362E-01 Ex_ueg -0.3556176E-01 Ec_ueg -0.5494337E-02 Delta_ex -0.4067663E-01 Delta_ec 0.1151723E-01 Delta_et -0.1438790E+00 Pxc 0.6472440E+01 Qxc -0.3531806E+01 3,-1 45 3 -1 0.817054 3.128646 0.073430 Rho 0.8623055E-01 |GRAD(Rho)| 0.1507311E-15 GRAD(Rho)x -0.1470754E-15 GRAD(Rho)y -0.2576505E-16 GRAD(Rho)z -0.2061170E-16 Laplacian 0.3563466E+00 (-1/4)Del**2(Rho)) -0.8908664E-01 Diamond 0.3735923E+00 Metallicity 0.3254687E+01 Ellipticity 0.2345782E-01 Gb(Abramov) 0.1077159E+00 Vb(Abramov) -0.1263452E+00 Hb(Abramov) -0.1862930E-01 Ex_ueg -0.2813627E-01 Ec_ueg -0.4498795E-02 Delta_ex -0.3362392E-01 Delta_ec 0.1037177E-01 Delta_et -0.1250474E+00 Pxc 0.6254181E+01 Qxc -0.3241867E+01 3,-1 46 3 -1 -2.258355 2.635621 -0.379010 Rho 0.8728375E-01 |GRAD(Rho)| 0.9146487E-16 GRAD(Rho)x 0.6634894E-16 GRAD(Rho)y -0.1873976E-16 GRAD(Rho)z 0.6010376E-16 Laplacian 0.3299788E+00 (-1/4)Del**2(Rho)) -0.8249469E-01 Diamond 0.3405643E+00 Metallicity 0.3586599E+01 Ellipticity 0.3738179E-01 Gb(Abramov) 0.1043090E+00 Vb(Abramov) -0.1261234E+00 Hb(Abramov) -0.2181433E-01 Ex_ueg -0.2859540E-01 Ec_ueg -0.4561418E-02 Delta_ex -0.3100678E-01 Delta_ec 0.9195345E-02 Delta_et -0.1107898E+00 Pxc 0.6268973E+01 Qxc -0.3372008E+01 3,-1 47 3 -1 -1.098871 3.531577 -0.529468 Rho 0.1629189E+00 |GRAD(Rho)| 0.4576248E-13 GRAD(Rho)x -0.2106521E-13 GRAD(Rho)y -0.3085363E-13 GRAD(Rho)z -0.2642943E-13 Laplacian 0.5937144E+00 (-1/4)Del**2(Rho)) -0.1484286E+00 Diamond 0.1341388E+01 Metallicity 0.5640547E+01 Ellipticity 0.9683860E-01 Gb(Abramov) 0.2384888E+00 Vb(Abramov) -0.3285490E+00 Hb(Abramov) -0.9006021E-01 Ex_ueg -0.6571738E-01 Ec_ueg -0.9275572E-02 Delta_ex -0.6518814E-01 Delta_ec 0.1495675E-01 Delta_et -0.2018105E+00 Pxc 0.7084995E+01 Qxc -0.4358443E+01 3,-1 48 3 -1 -3.086823 -1.948232 -0.628772 Rho 0.2163797E+00 |GRAD(Rho)| 0.1628533E-13 GRAD(Rho)x -0.7140962E-14 GRAD(Rho)y 0.1408932E-13 GRAD(Rho)z -0.3963518E-14 Laplacian 0.7839393E+00 (-1/4)Del**2(Rho)) -0.1959848E+00 Diamond 0.2459504E+01 Metallicity 0.6855274E+01 Ellipticity 0.3128172E-01 Gb(Abramov) 0.3545782E+00 Vb(Abramov) -0.5131715E+00 Hb(Abramov) -0.1585933E+00 Ex_ueg -0.9594161E-01 Ec_ueg -0.1282161E-01 Delta_ex -0.9227456E-01 Delta_ec 0.1797470E-01 Delta_et -0.2482579E+00 Pxc 0.7482805E+01 Qxc -0.5133580E+01 3,-1 49 3 -1 -3.414984 -2.319988 0.844907 Rho 0.2157556E+00 |GRAD(Rho)| 0.2577797E-10 GRAD(Rho)x -0.1826592E-10 GRAD(Rho)y -0.7599188E-11 GRAD(Rho)z 0.1652611E-10 Laplacian 0.7723368E+00 (-1/4)Del**2(Rho)) -0.1930842E+00 Diamond 0.2416714E+01 Metallicity 0.6924844E+01 Ellipticity 0.2628299E-01 Gb(Abramov) 0.3515691E+00 Vb(Abramov) -0.5100541E+00 Hb(Abramov) -0.1584849E+00 Ex_ueg -0.9557286E-01 Ec_ueg -0.1277929E-01 Delta_ex -0.9085358E-01 Delta_ec 0.1774514E-01 Delta_et -0.2451264E+00 Pxc 0.7478728E+01 Qxc -0.5119915E+01 3,-1 50 3 -1 1.993211 -2.261379 0.594251 Rho 0.1539170E+00 |GRAD(Rho)| 0.7360554E-13 GRAD(Rho)x 0.2365878E-14 GRAD(Rho)y -0.6380776E-13 GRAD(Rho)z -0.3661622E-13 Laplacian 0.6127591E+00 (-1/4)Del**2(Rho)) -0.1531898E+00 Diamond 0.1275623E+01 Metallicity 0.4971275E+01 Ellipticity 0.3767232E-01 Gb(Abramov) 0.2290513E+00 Vb(Abramov) -0.3049128E+00 Hb(Abramov) -0.7586148E-01 Ex_ueg -0.6092103E-01 Ec_ueg -0.8694729E-02 Delta_ex -0.6617371E-01 Delta_ec 0.1535846E-01 Delta_et -0.2049609E+00 Pxc 0.7006662E+01 Qxc -0.4308616E+01 3,-1 51 3 -1 3.395565 -1.706304 0.636421 Rho 0.2167725E+00 |GRAD(Rho)| 0.3207102E-15 GRAD(Rho)x 0.2450839E-15 GRAD(Rho)y -0.2061610E-15 GRAD(Rho)z 0.1692711E-16 Laplacian 0.7719775E+00 (-1/4)Del**2(Rho)) -0.1929944E+00 Diamond 0.2436275E+01 Metallicity 0.6982575E+01 Ellipticity 0.2311504E-01 Gb(Abramov) 0.3532625E+00 Vb(Abramov) -0.5135307E+00 Hb(Abramov) -0.1602682E+00 Ex_ueg -0.9617394E-01 Ec_ueg -0.1284826E-01 Delta_ex -0.9096400E-01 Delta_ec 0.1778945E-01 Delta_et -0.2461046E+00 Pxc 0.7485365E+01 Qxc -0.5113368E+01 3,-1 52 3 -1 2.881555 -0.507794 -0.092570 Rho 0.7974485E-01 |GRAD(Rho)| 0.3611205E-13 GRAD(Rho)x 0.1160851E-13 GRAD(Rho)y 0.2986883E-13 GRAD(Rho)z -0.1664860E-13 Laplacian 0.3127639E+00 (-1/4)Del**2(Rho)) -0.7819098E-01 Diamond 0.2967446E+00 Metallicity 0.3255124E+01 Ellipticity 0.3334326E-01 Gb(Abramov) 0.9454754E-01 Vb(Abramov) -0.1109041E+00 Hb(Abramov) -0.1635656E-01 Ex_ueg -0.2535062E-01 Ec_ueg -0.4115398E-02 Delta_ex -0.2895838E-01 Delta_ec 0.9188792E-02 Delta_et -0.1088338E+00 Pxc 0.6159943E+01 Qxc -0.3151489E+01 3,-1 53 3 -1 3.264382 1.133206 -0.255661 Rho 0.1731184E+00 |GRAD(Rho)| 0.1977102E-15 GRAD(Rho)x 0.1828914E-16 GRAD(Rho)y 0.1939909E-15 GRAD(Rho)z -0.3350185E-16 Laplacian 0.6538302E+00 (-1/4)Del**2(Rho)) -0.1634575E+00 Diamond 0.1560813E+01 Metallicity 0.5667442E+01 Ellipticity 0.4694097E-01 Gb(Abramov) 0.2633694E+00 Vb(Abramov) -0.3632812E+00 Hb(Abramov) -0.9991185E-01 Ex_ueg -0.7125951E-01 Ec_ueg -0.9939504E-02 Delta_ex -0.7264993E-01 Delta_ec 0.1580404E-01 Delta_et -0.2136816E+00 Pxc 0.7169322E+01 Qxc -0.4596923E+01 3,-1 54 3 -1 3.847231 2.077624 0.863962 Rho 0.2122912E+00 |GRAD(Rho)| 0.6983444E-15 GRAD(Rho)x -0.3337987E-15 GRAD(Rho)y -0.9256376E-17 GRAD(Rho)z -0.6133332E-15 Laplacian 0.7601257E+00 (-1/4)Del**2(Rho)) -0.1900314E+00 Diamond 0.2327807E+01 Metallicity 0.6848801E+01 Ellipticity 0.2932338E-02 Gb(Abramov) 0.3436022E+00 Vb(Abramov) -0.4971729E+00 Hb(Abramov) -0.1535707E+00 Ex_ueg -0.9353220E-01 Ec_ueg -0.1254476E-01 Delta_ex -0.8901503E-01 Delta_ec 0.1748983E-01 Delta_et -0.2411372E+00 Pxc 0.7455881E+01 Qxc -0.5089532E+01 3,-1 55 3 -1 3.748420 2.572848 -0.574536 Rho 0.2133359E+00 |GRAD(Rho)| 0.3800674E-15 GRAD(Rho)x -0.2461952E-15 GRAD(Rho)y -0.5152671E-16 GRAD(Rho)z 0.2849283E-15 Laplacian 0.7653474E+00 (-1/4)Del**2(Rho)) -0.1913368E+00 Diamond 0.2358318E+01 Metallicity 0.6857950E+01 Ellipticity 0.4278427E-02 Gb(Abramov) 0.3462543E+00 Vb(Abramov) -0.5011718E+00 Hb(Abramov) -0.1549175E+00 Ex_ueg -0.9414636E-01 Ec_ueg -0.1261541E-01 Delta_ex -0.8974381E-01 Delta_ec 0.1759292E-01 Delta_et -0.2426650E+00 Pxc 0.7462809E+01 Qxc -0.5101131E+01 3,-1 56 3 -1 -2.643337 0.697781 0.345575 Rho 0.1351005E+00 |GRAD(Rho)| 0.2338412E-13 GRAD(Rho)x 0.1161464E-13 GRAD(Rho)y -0.1922265E-13 GRAD(Rho)z -0.6512077E-14 Laplacian 0.5754813E+00 (-1/4)Del**2(Rho)) -0.1438703E+00 Diamond 0.1021772E+01 Metallicity 0.4259352E+01 Ellipticity 0.9647073E-02 Gb(Abramov) 0.1980459E+00 Vb(Abramov) -0.2522216E+00 Hb(Abramov) -0.5417562E-01 Ex_ueg -0.5119894E-01 Ec_ueg -0.7496666E-02 Delta_ex -0.6016611E-01 Delta_ec 0.1484262E-01 Delta_et -0.1942803E+00 Pxc 0.6829562E+01 Qxc -0.4053605E+01 3,-1 57 3 -1 -0.426464 2.585018 0.023566 Rho 0.1173205E+00 |GRAD(Rho)| 0.4664925E-15 GRAD(Rho)x -0.1412953E-15 GRAD(Rho)y -0.4170722E-15 GRAD(Rho)z 0.1539533E-15 Laplacian 0.4155813E+00 (-1/4)Del**2(Rho)) -0.1038953E+00 Diamond 0.6243284E+00 Metallicity 0.4662089E+01 Ellipticity 0.8802435E-01 Gb(Abramov) 0.1499917E+00 Vb(Abramov) -0.1960882E+00 Hb(Abramov) -0.4609643E-01 Ex_ueg -0.4241802E-01 Ec_ueg -0.6385720E-02 Delta_ex -0.4202043E-01 Delta_ec 0.1112283E-01 Delta_et -0.1422980E+00 Pxc 0.6642637E+01 Qxc -0.3777854E+01 3,-1 58 3 -1 2.443671 2.428500 0.268449 Rho 0.1703163E+00 |GRAD(Rho)| 0.4018616E-12 GRAD(Rho)x 0.3653041E-12 GRAD(Rho)y -0.1566054E-12 GRAD(Rho)z -0.5933321E-13 Laplacian 0.6845965E+00 (-1/4)Del**2(Rho)) -0.1711491E+00 Diamond 0.1580698E+01 Metallicity 0.5267511E+01 Ellipticity 0.3411385E-01 Gb(Abramov) 0.2643544E+00 Vb(Abramov) -0.3575597E+00 Hb(Abramov) -0.9320528E-01 Ex_ueg -0.6972577E-01 Ec_ueg -0.9756494E-02 Delta_ex -0.7557420E-01 Delta_ec 0.1629028E-01 Delta_et -0.2189400E+00 Pxc 0.7146601E+01 Qxc -0.4639222E+01 3,-1 59 3 -1 1.580903 -2.310505 -1.556728 Rho 0.3281683E+00 |GRAD(Rho)| 0.5999666E-15 GRAD(Rho)x 0.5864801E-15 GRAD(Rho)y -0.1199195E-15 GRAD(Rho)z 0.4025360E-16 Laplacian -0.1623335E+01 (-1/4)Del**2(Rho)) 0.4058338E+00 Diamond 0.5830877E+01 Metallicity -0.6627748E+01 Ellipticity 0.7701892E-02 Gb(Abramov) 0.1777381E+00 Vb(Abramov) -0.7613100E+00 Hb(Abramov) -0.5835719E+00 Ex_ueg -0.1671785E+00 Ec_ueg -0.2074755E-01 Delta_ex 0.1633213E+00 Delta_ec 0.5653342E-01 Delta_et -0.1356319E+01 Pxc 0.8057748E+01 Qxc 0.2888934E+01 3,-1 60 3 -1 0.254691 3.687655 -1.172394 Rho 0.2157919E+00 |GRAD(Rho)| 0.6072950E-15 GRAD(Rho)x -0.2380637E-15 GRAD(Rho)y -0.1096399E-16 GRAD(Rho)z 0.5585810E-15 Laplacian 0.7717166E+00 (-1/4)Del**2(Rho)) -0.1929292E+00 Diamond 0.2417635E+01 Metallicity 0.6932354E+01 Ellipticity 0.2411710E-01 Gb(Abramov) 0.3515283E+00 Vb(Abramov) -0.5101274E+00 Hb(Abramov) -0.1585991E+00 Ex_ueg -0.9559431E-01 Ec_ueg -0.1278176E-01 Delta_ex -0.9079912E-01 Delta_ec 0.1775603E-01 Delta_et -0.2453788E+00 Pxc 0.7478966E+01 Qxc -0.5113705E+01 3,-1 61 3 -1 -0.046438 4.306807 0.210974 Rho 0.2140184E+00 |GRAD(Rho)| 0.1017460E-14 GRAD(Rho)x -0.1006749E-15 GRAD(Rho)y -0.7936360E-15 GRAD(Rho)z -0.6286746E-15 Laplacian 0.7664373E+00 (-1/4)Del**2(Rho)) -0.1916093E+00 Diamond 0.2377294E+01 Metallicity 0.6884752E+01 Ellipticity 0.2305622E-01 Gb(Abramov) 0.3476033E+00 Vb(Abramov) -0.5035973E+00 Hb(Abramov) -0.1559940E+00 Ex_ueg -0.9454817E-01 Ec_ueg -0.1266160E-01 Delta_ex -0.8998603E-01 Delta_ec 0.1767448E-01 Delta_et -0.2441149E+00 Pxc 0.7467317E+01 Qxc -0.5091298E+01 3,-1 62 3 -1 2.211549 -1.558385 -0.572540 Rho 0.1191241E+00 |GRAD(Rho)| 0.8187712E-13 GRAD(Rho)x 0.2926455E-13 GRAD(Rho)y 0.1178532E-13 GRAD(Rho)z 0.7555498E-13 Laplacian 0.4196039E+00 (-1/4)Del**2(Rho)) -0.1049010E+00 Diamond 0.6517162E+00 Metallicity 0.4736306E+01 Ellipticity 0.1439533E+00 Gb(Abramov) 0.1527412E+00 Vb(Abramov) -0.2005814E+00 Hb(Abramov) -0.4784020E-01 Ex_ueg -0.4328971E-01 Ec_ueg -0.6497429E-02 Delta_ex -0.4271270E-01 Delta_ec 0.1142453E-01 Delta_et -0.1469318E+00 Pxc 0.6662590E+01 Qxc -0.3738685E+01 3,-1 63 3 -1 -2.387983 -3.033432 0.023806 Rho 0.1034315E+00 |GRAD(Rho)| 0.3136433E-12 GRAD(Rho)x -0.1340043E-12 GRAD(Rho)y 0.2766924E-12 GRAD(Rho)z 0.6209890E-13 Laplacian 0.3855016E+00 (-1/4)Del**2(Rho)) -0.9637539E-01 Diamond 0.4962684E+00 Metallicity 0.4073882E+01 Ellipticity 0.6074176E-01 Gb(Abramov) 0.1296873E+00 Vb(Abramov) -0.1629991E+00 Hb(Abramov) -0.3331186E-01 Ex_ueg -0.3585823E-01 Ec_ueg -0.5533385E-02 Delta_ex -0.3781445E-01 Delta_ec 0.1057910E-01 Delta_et -0.1321707E+00 Pxc 0.6480342E+01 Qxc -0.3574450E+01 3,-1 64 3 -1 2.202221 -0.863276 1.100012 Rho 0.2181550E+00 |GRAD(Rho)| 0.6057005E-15 GRAD(Rho)x 0.3975227E-15 GRAD(Rho)y -0.3222791E-15 GRAD(Rho)z -0.3240138E-15 Laplacian 0.7860983E+00 (-1/4)Del**2(Rho)) -0.1965246E+00 Diamond 0.2492239E+01 Metallicity 0.6930186E+01 Ellipticity 0.2540007E-01 Gb(Abramov) 0.3580083E+00 Vb(Abramov) -0.5194921E+00 Hb(Abramov) -0.1614838E+00 Ex_ueg -0.9699259E-01 Ec_ueg -0.1294212E-01 Delta_ex -0.9273356E-01 Delta_ec 0.1799998E-01 Delta_et -0.2488010E+00 Pxc 0.7494338E+01 Qxc -0.5151870E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 51 61 45 60 47 57 29 56 34 38 44 35 41 63 49 48 40 58 53 54 55 62 59 50 52 64 37 46 36 32 42 31 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 24 1.757078 1.762676 2.109849 1.759429 1.875586 2.013670 1.952131 1.928068 1.760597 1.907997 2.045971 1.774884 1.996453 2.059693 1.759417 1.758208 1.968110 1.838558 1.841551 1.764968 1.762546 2.009158 0.990310 1.884029 2.151314 1.755453 1.761620 2.128108 1.758583 1.944338 1.911101 3.199977 1.757139 1.762716 2.110355 1.759469 1.875876 2.013693 1.952482 1.928388 1.760643 1.908356 2.046578 1.774918 1.996568 2.060066 1.759448 1.758286 1.968348 1.838892 1.842031 1.764994 1.762593 2.009644 0.990442 1.884843 2.151630 1.755578 1.761683 2.128436 1.758648 1.944599 1.916668 3.236941 24 21 25 21 23 23 23 23 22 23 24 21 23 25 21 22 23 22 22 21 23 23 18 23 25 24 23 25 21 23 24 35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H -0.8000 2.0727 -0.9474 2.0827 -0.8049 2.1253 -0.8001 2.1486 -0.8503 2.2028 -0.8047 2.1233 -0.9570 -0.7979 -0.9314 -0.9445 -0.9623 -0.8016 -0.8436 -0.8367 -0.9256 -0.8253 -0.7788 -0.7851 -0.9369 -0.7843 -0.9246 0.2875 1.9662 1.9966 1.9327 1.9926 1.9631 1.9756 1.9642 1.9526 1.8758 1.9898 1.9644 1.9717 1.9402 1.9652 1.9411 1.9376 1.9464 1.9647 1.9645 1.9650 1.9427 1.9649 1.9672 1.9665 1.9506 1.9728 1.9502 0.5683 4.8043 6.1924 4.9904 6.1885 4.8132 6.1811 4.8071 6.1883 4.9443 6.1506 4.8115 6.1866 4.9909 4.8037 4.9609 4.9805 4.9881 4.8078 4.8509 4.8432 4.9535 4.8306 4.7822 4.7893 4.9555 4.7807 4.9437 0.1443 0.0295 3.7383 0.0243 3.7362 0.0285 3.7179 0.0288 3.7104 0.0302 3.6567 0.0288 3.7184 0.0258 0.0291 0.0293 0.0264 0.0278 0.0291 0.0282 0.0285 0.0294 0.0298 0.0295 0.0293 0.0309 0.0308 0.0307 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 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 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H -1.079263 3.089616 -1.236512 3.094465 -1.090674 3.095692 -1.084684 3.066286 -0.784233 3.110732 -1.085389 3.093058 -1.237569 -1.090197 -1.221265 -1.209909 -1.223110 -1.082667 -1.122206 -1.119048 -1.215527 -1.032626 -1.064034 -1.068717 -1.225650 -1.067768 -1.216110 0.007309 -0.859214 2.312931 -0.959502 2.303439 -0.879765 2.312491 -0.869498 2.289807 -0.894255 2.319795 -0.879901 2.307760 -0.975729 -0.871191 -1.001122 -0.979778 -0.974238 -0.873312 -0.917028 -0.911425 -1.000414 -0.846367 -0.843301 -0.849111 -0.957403 -0.847302 -0.936680 0.280313 -0.851081 2.464695 -1.010018 2.408330 -0.923341 2.451078 -0.877207 2.382057 -0.531864 2.429273 -0.899132 2.446519 -0.993727 -0.921519 -0.994516 -1.053236 -1.155385 -0.890937 -0.938743 -0.915482 -1.000834 -0.815147 -0.876731 -0.891994 -1.121762 -0.813198 -1.052778 -0.053320 -2.66146084 -2.19260291 -0.24518197 3.45702119 -50.22695333 -28.54973386 -8.77181497 -80.82827840 15.24368079 131.05523174 -151.6685 227.6386 -95.0566 -189.4303 -33.6363 -242.1532 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 Mar04-2024 00:06:10 Nodes: 1 Procs: 1 0 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Mar04-2024 00:06:11 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 00:06:12 Nodes: 1 Procs: 1 Mar04-2024 00:06:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 00:06:13 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -8.89895840 -8.89896472 GEOMETRY CONVERGED