ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:07:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.01 0.41 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 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:07:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 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 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 0 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:07:09 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 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 0 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:07:09 Nodes: 1 Procs: 1 Mar03-2024 23:07:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:07:10 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5851,1.8638,12.2097;4.3264,4.9762,11.403;4.35,8.2976,12.7866;3.7652,5.5984,9.8985;5.8359,4.2066,11.0949;3.9105,.854,11.7703;2.1843,1.5499,13.855;4.6041,6.4049,12.6264;3.3821,8.8757,11.4831;5.9953,9.2357,12.7178;3.5162,8.6112,14.2603;3.0634,3.7095,12.0384;1.1379,1.4202,11.0673;.2447,1.4931,11.4706;6.4118,9.4276,13.5867;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1 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 23:07:08 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 23:07:09 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar03-2024 23:07:07 1 1 Hydrogen TZP 1 1 -4.12862007 0.00052811 0.00100000 T 0.00017123 0.00066667 T 0.00052811 0.00017123 0.01347799 0.01000000 F 0.00538064 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5856,1.8641,12.2088;4.3227,4.9779,11.4019;4.3512,8.3005,12.7842;3.7608,5.5999,9.8975;5.8318,4.2079,11.0927;3.9122,.8584,11.7636;2.1924,1.5478,13.8553;4.6003,6.407,12.6249;3.3956,8.8816,11.4731;6.001,9.2316,12.7271;3.5077,8.617,14.2517;3.0603,3.7107,12.0376;1.1354,1.4163,11.0718;.2435,1.4826,11.4791;6.4122,9.4213,13.5991;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1 2 2 -4.12866418 0.00041208 0.00100000 T 0.00013510 0.00066667 T 0.00041208 0.00013510 0.01091903 0.01000000 F 0.00267975 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5837,1.8676,12.2081;4.3234,4.9783,11.4011;4.3506,8.3006,12.7856;3.7654,5.6008,9.8953;5.8313,4.2049,11.0943;3.9131,.8648,11.7645;2.1919,1.5524,13.8551;4.6002,6.4074,12.624;3.3937,8.8827,11.4761;6.0013,9.2304,12.7262;3.5089,8.6166,14.2542;3.057,3.7142,12.0347;1.1351,1.413,11.0719;.243,1.4717,11.4799;6.4141,9.4188,13.5977;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1 3 3 -4.12865700 0.00034503 0.00100000 T 0.00011888 0.00066667 T 0.00034503 0.00011888 0.04225510 0.01000000 F 0.01312304 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5749,1.8813,12.2058;4.3262,4.9793,11.3975;4.3491,8.2996,12.7943;3.787,5.6046,9.8861;5.8295,4.1914,11.1046;3.9176,.889,11.7785;2.1795,1.5759,13.8537;4.6019,6.408,12.6207;3.3742,8.8846,11.4995;5.9991,9.2298,12.7133;3.5261,8.6099,14.2746;3.0419,3.7281,12.0207;1.138,1.3983,11.0666;.2438,1.4295,11.4728;6.4239,9.415,13.5799;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1 4 4 -4.12859087 0.00145335 0.00100000 F 0.00037570 0.00066667 T 0.00145335 0.00037570 0.01532081 0.01000000 F 0.00565662 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;1;3;10;13;4;5;6;7;8;9;11;12/rA:15nMoMoMoO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.579,1.875,12.2073;4.3228,4.9791,11.3973;4.3509,8.3004,12.7901;3.7758,5.6039,9.8884;5.8281,4.1975,11.0991;3.9174,.8793,11.7748;2.1846,1.567,13.855;4.6001,6.4079,12.6204;3.3852,8.8867,11.4889;6.0018,9.2296,12.7212;3.5188,8.6127,14.265;3.046,3.7224,12.0252;1.1377,1.4022,11.0693;.2443,1.4448,11.4761;6.4202,9.4157,13.5906;/R:/0/N:1,3,2,13,6,7,10,9,11,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1 5 5 CONVERGED -4.12864301 0.00066174 0.00100000 T 0.00017253 0.00066667 T 0.00066174 0.00017253 0.00378306 0.01000000 T 0.00153470 0.00666667 T NOSYM 0 Mo Mo Mo O O O O O O O O O O H H 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 2163.7036 14355.2143 15095.5168 1 NOSYM 298.15 44.239 34.505 39.976 118.720 0.889 0.889 37.770 39.547 2.981 2.981 40.949 46.910 1142.20 127.32 1322.09 1.347064 -62.689 -54.693 -47.356 -43.822 -32.448 10.600 81.595 132.461 139.683 152.152 168.204 182.598 204.657 211.189 213.762 227.778 240.450 251.812 257.601 273.836 314.763 317.356 324.835 399.716 429.524 655.335 665.320 726.353 737.745 743.876 796.902 920.639 924.324 924.966 957.309 959.005 963.134 3609.945 3610.174 Mo Mo Mo O O O O O O O O O O H H 0.009 -0.004 -0.021 -0.039 0.021 -0.025 -0.003 -0.018 0.027 0.241 0.141 -0.077 0.002 0.017 0.191 0.062 0.052 0.015 0.183 0.210 0.062 -0.255 -0.061 0.126 0.030 0.036 0.027 0.104 -0.214 -0.073 0.079 0.154 0.037 -0.206 0.015 -0.386 -0.053 -0.313 0.187 -0.018 -0.341 0.266 0.162 -0.237 -0.095 -0.010 0.014 -0.012 0.001 0.001 0.015 0.007 -0.013 0.010 0.029 0.026 0.015 -0.016 -0.034 0.018 0.087 0.037 0.236 -0.256 0.068 -0.061 0.040 -0.012 0.025 -0.269 -0.098 0.176 -0.046 0.054 -0.360 0.280 0.006 0.160 -0.037 0.022 -0.017 0.190 -0.080 -0.225 0.122 -0.145 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0.3333222E-12 GRAD(Rho)y -0.1963240E-12 GRAD(Rho)z 0.4259483E-12 Laplacian 0.8287075E+00 (-1/4)Del**2(Rho)) -0.2071769E+00 Diamond 0.2912873E+01 Metallicity 0.7508614E+01 Ellipticity 0.1224558E-01 Gb(Abramov) 0.3973865E+00 Vb(Abramov) -0.5875960E+00 Hb(Abramov) -0.1902096E+00 Ex_ueg -0.1078773E+00 Ec_ueg -0.1418166E-01 Delta_ex -0.9991581E-01 Delta_ec 0.1874795E-01 Delta_et -0.2610868E+00 Pxc 0.7606819E+01 Qxc -0.5329424E+01 3,-1 20 3 -1 2.369418 1.708561 13.090913 Rho 0.2369279E+00 |GRAD(Rho)| 0.7317122E-15 GRAD(Rho)x 0.1772942E-15 GRAD(Rho)y 0.1875941E-15 GRAD(Rho)z -0.6846737E-15 Laplacian 0.8340934E+00 (-1/4)Del**2(Rho)) -0.2085234E+00 Diamond 0.2952129E+01 Metallicity 0.7494781E+01 Ellipticity 0.1003113E-01 Gb(Abramov) 0.3994884E+00 Vb(Abramov) -0.5904534E+00 Hb(Abramov) -0.1909650E+00 Ex_ueg -0.1082780E+00 Ec_ueg -0.1422701E-01 Delta_ex -0.1006947E+00 Delta_ec 0.1895602E-01 Delta_et -0.2644507E+00 Pxc 0.7610733E+01 Qxc -0.5312020E+01 3,-1 21 3 -1 4.031223 5.313195 10.587066 Rho 0.2370038E+00 |GRAD(Rho)| 0.2260969E-14 GRAD(Rho)x 0.7496174E-15 GRAD(Rho)y -0.5576594E-15 GRAD(Rho)z 0.2058900E-14 Laplacian 0.8322050E+00 (-1/4)Del**2(Rho)) -0.2080513E+00 Diamond 0.2941256E+01 Metallicity 0.7515796E+01 Ellipticity 0.8160318E-02 Gb(Abramov) 0.3993126E+00 Vb(Abramov) -0.5905740E+00 Hb(Abramov) -0.1912614E+00 Ex_ueg -0.1083242E+00 Ec_ueg -0.1423224E-01 Delta_ex -0.1004463E+00 Delta_ec 0.1885988E-01 Delta_et -0.2628954E+00 Pxc 0.7611183E+01 Qxc -0.5325925E+01 3,-1 22 3 -1 5.130020 4.560592 11.235224 Rho 0.2370758E+00 |GRAD(Rho)| 0.2768326E-15 GRAD(Rho)x 0.8359199E-16 GRAD(Rho)y -0.1691897E-15 GRAD(Rho)z 0.2025425E-15 Laplacian 0.8298745E+00 (-1/4)Del**2(Rho)) -0.2074686E+00 Diamond 0.2935428E+01 Metallicity 0.7540720E+01 Ellipticity 0.7428647E-02 Gb(Abramov) 0.3990562E+00 Vb(Abramov) -0.5906438E+00 Hb(Abramov) -0.1915876E+00 Ex_ueg -0.1083681E+00 Ec_ueg -0.1423721E-01 Delta_ex -0.1001802E+00 Delta_ec 0.1881831E-01 Delta_et -0.2623746E+00 Pxc 0.7611611E+01 Qxc -0.5323546E+01 3,-1 23 3 -1 3.296673 1.340567 11.977591 Rho 0.2362214E+00 |GRAD(Rho)| 0.1450131E-14 GRAD(Rho)x 0.1047881E-14 GRAD(Rho)y -0.1002399E-14 GRAD(Rho)z -0.4445229E-17 Laplacian 0.8281009E+00 (-1/4)Del**2(Rho)) -0.2070252E+00 Diamond 0.2911145E+01 Metallicity 0.7511535E+01 Ellipticity 0.1192866E-01 Gb(Abramov) 0.3971964E+00 Vb(Abramov) -0.5873675E+00 Hb(Abramov) -0.1901711E+00 Ex_ueg -0.1078477E+00 Ec_ueg -0.1417830E-01 Delta_ex -0.9984345E-01 Delta_ec 0.1874628E-01 Delta_et -0.2611073E+00 Pxc 0.7606529E+01 Qxc -0.5326041E+01 3,-1 24 3 -1 3.657393 4.303525 11.722222 Rho 0.1445716E+00 |GRAD(Rho)| 0.6170511E-15 GRAD(Rho)x 0.5724723E-15 GRAD(Rho)y 0.2218278E-15 GRAD(Rho)z -0.6180630E-16 Laplacian 0.6013415E+00 (-1/4)Del**2(Rho)) -0.1503354E+00 Diamond 0.1159209E+01 Metallicity 0.4563490E+01 Ellipticity 0.1156138E-01 Gb(Abramov) 0.2145659E+00 Vb(Abramov) -0.2787965E+00 Hb(Abramov) -0.6423055E-01 Ex_ueg -0.5603971E-01 Ec_ueg -0.8096931E-02 Delta_ex -0.6392793E-01 Delta_ec 0.1527309E-01 Delta_et -0.2019809E+00 Pxc 0.6921105E+01 Qxc -0.4185657E+01 3,-1 25 3 -1 6.323559 9.372086 13.398173 Rho 0.3294350E+00 |GRAD(Rho)| 0.1845903E-14 GRAD(Rho)x 0.1414344E-14 GRAD(Rho)y 0.1171769E-14 GRAD(Rho)z 0.1842475E-15 Laplacian -0.1737721E+01 (-1/4)Del**2(Rho)) 0.4344302E+00 Diamond 0.6284941E+01 Metallicity -0.6231358E+01 Ellipticity 0.2364833E-02 Gb(Abramov) 0.1615615E+00 Vb(Abramov) -0.7575533E+00 Hb(Abramov) -0.5959917E+00 Ex_ueg -0.1680395E+00 Ec_ueg -0.2084133E-01 Delta_ex 0.1750437E+00 Delta_ec 0.6060652E-01 Delta_et -0.1456002E+01 Pxc 0.8062801E+01 Qxc 0.2888200E+01 3,-1 26 3 -1 5.220929 8.791053 12.783558 Rho 0.1517777E+00 |GRAD(Rho)| 0.4479042E-15 GRAD(Rho)x 0.2517246E-15 GRAD(Rho)y -0.3678833E-15 GRAD(Rho)z 0.4375709E-16 Laplacian 0.5745631E+00 (-1/4)Del**2(Rho)) -0.1436408E+00 Diamond 0.1193532E+01 Metallicity 0.5179511E+01 Ellipticity 0.1106040E+00 Gb(Abramov) 0.2197587E+00 Vb(Abramov) -0.2958766E+00 Hb(Abramov) -0.7611790E-01 Ex_ueg -0.5979466E-01 Ec_ueg -0.8557410E-02 Delta_ex -0.6200518E-01 Delta_ec 0.1475568E-01 Delta_et -0.1972642E+00 Pxc 0.6987471E+01 Qxc -0.4202123E+01 3,-1 27 3 -1 4.464893 5.744244 12.030887 Rho 0.1442693E+00 |GRAD(Rho)| 0.6469556E-14 GRAD(Rho)x -0.1006749E-14 GRAD(Rho)y -0.5046297E-14 GRAD(Rho)z -0.3921288E-14 Laplacian 0.5935730E+00 (-1/4)Del**2(Rho)) -0.1483933E+00 Diamond 0.1140368E+01 Metallicity 0.4607114E+01 Ellipticity 0.1500241E-01 Gb(Abramov) 0.2128729E+00 Vb(Abramov) -0.2773526E+00 Hb(Abramov) -0.6447968E-01 Ex_ueg -0.5588351E-01 Ec_ueg -0.8077682E-02 Delta_ex -0.6305931E-01 Delta_ec 0.1506499E-01 Delta_et -0.1991281E+00 Pxc 0.6918260E+01 Qxc -0.4185819E+01 3,-1 28 3 -1 1.801018 1.628746 11.630779 Rho 0.1515697E+00 |GRAD(Rho)| 0.1476437E-14 GRAD(Rho)x -0.1356906E-14 GRAD(Rho)y -0.3829605E-15 GRAD(Rho)z -0.4381939E-15 Laplacian 0.5735052E+00 (-1/4)Del**2(Rho)) -0.1433763E+00 Diamond 0.1190007E+01 Metallicity 0.5177220E+01 Ellipticity 0.1105959E+00 Gb(Abramov) 0.2192993E+00 Vb(Abramov) -0.2952223E+00 Hb(Abramov) -0.7592300E-01 Ex_ueg -0.5968544E-01 Ec_ueg -0.8544075E-02 Delta_ex -0.6187641E-01 Delta_ec 0.1474460E-01 Delta_et -0.1971036E+00 Pxc 0.6985593E+01 Qxc -0.4196546E+01 3,-1 29 3 -1 4.474906 7.303085 12.686938 Rho 0.1383237E+00 |GRAD(Rho)| 0.2844351E-15 GRAD(Rho)x 0.4897545E-16 GRAD(Rho)y 0.2782063E-15 GRAD(Rho)z -0.3325621E-16 Laplacian 0.5761907E+00 (-1/4)Del**2(Rho)) -0.1440477E+00 Diamond 0.1055161E+01 Metallicity 0.4424605E+01 Ellipticity 0.1417479E-01 Gb(Abramov) 0.2022574E+00 Vb(Abramov) -0.2604672E+00 Hb(Abramov) -0.5820977E-01 Ex_ueg -0.5283403E-01 Ec_ueg -0.7700304E-02 Delta_ex -0.6061711E-01 Delta_ec 0.1483023E-01 Delta_et -0.1949290E+00 Pxc 0.6861292E+01 Qxc -0.4087402E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 23 20 17 28 21 22 27 24 29 19 26 18 25 16 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.723304 1.722035 1.914241 1.896237 1.722228 1.722199 1.901158 1.898336 1.916364 1.723217 1.895647 1.721977 0.982604 0.982615 1.723380 1.722106 1.914504 1.897466 1.722296 1.722270 1.901569 1.898719 1.916709 1.723294 1.896873 1.722049 0.982831 0.982838 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo Mo Mo O O O O O O O O O O H H 2.2932 2.3289 2.2872 -0.6890 -0.6912 -0.6942 -0.6947 -0.9798 -0.6918 -0.7331 -0.6943 -0.9804 -0.7348 0.3371 0.3368 1.9643 1.9370 1.9650 1.9878 1.9880 1.9866 1.9867 1.9457 1.9869 1.8912 1.9868 1.9437 1.8911 0.5689 0.5693 6.1136 6.1184 6.1154 4.6655 4.6676 4.6725 4.6724 5.0072 4.6697 4.8105 4.6719 5.0108 4.8125 0.0940 0.0939 3.6288 3.6156 3.6324 0.0357 0.0356 0.0351 0.0356 0.0270 0.0352 0.0313 0.0356 0.0259 0.0313 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 Mo Mo Mo O O O O O O O O O O H H 3.108350 3.109554 3.104312 -0.959395 -0.958529 -0.967216 -0.961556 -1.228309 -0.966916 -0.677238 -0.961523 -1.232588 -0.677567 0.134217 0.134403 2.279021 2.330159 2.273325 -0.712588 -0.708521 -0.708492 -0.706436 -0.945157 -0.708701 -0.787221 -0.705521 -0.952019 -0.788479 0.420332 0.420299 -2.820593 1.870048 -7.523774 -0.521300 -0.577552 0.573923 0.638042 1.603678 1.791801 1.329631 1.857842 0.362806 0.370285 0.457648 0.587514 -1.18901863 1.27674422 2.99975239 3.47020972 -18.31253181 28.98991677 8.92742936 -25.00794353 46.07854957 43.32047534 -77.8490 105.4735 -61.2450 -77.3608 -1.3647 -112.3461 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 0 Mar03-2024 23:07:07 Nodes: 1 Procs: 1 Mar03-2024 23:07:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:07:09 Nodes: 1 Procs: 1 Mar03-2024 23:07:09 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 23:07:10 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.12862007 -4.12866418 -4.12865700 -4.12859087 -4.12864301 GEOMETRY CONVERGED