ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:39:52 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.38 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 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:39:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.74 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 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 0 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:39:54 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 0 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 01:39:54 Nodes: 1 Procs: 1 Mar05-2024 01:39:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 01:39:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6732,2.0139,12.3208;3.9522,5.1667,11.0377;4.3531,8.4637,12.7715;3.5347,5.6009,9.4154;5.5852,4.5996,11.0106;4.2482,1.3097,12.3437;2.0876,2.0746,13.9415;3.8278,6.6621,12.1319;3.4003,9.6955,11.9542;6.0565,8.7617,12.4551;4.0635,8.572,14.5031;2.763,3.7886,11.6388;1.5738,.9026,11.2424;.6391,.8279,11.5345;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV: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 Mar05-2024 01:39:53 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 01:39:54 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 01:39:52 1 1 Hydrogen TZP 1 1 -4.16161315 0.00068474 0.00100000 T 0.00018284 0.00066667 T 0.00068474 0.00018284 0.01607806 0.01000000 F 0.00534872 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6709,2.0115,12.3215;3.9541,5.1657,11.0434;4.3546,8.4674,12.7686;3.5372,5.5988,9.4207;5.5871,4.5985,11.017;4.2453,1.3062,12.3473;2.0802,2.0681,13.9405;3.8303,6.663,12.1352;3.389,9.6949,11.9602;6.0542,8.7721,12.4391;4.078,8.5745,14.5025;2.7638,3.7878,11.6435;1.5746,.9033,11.2366;.6389,.8279,11.5253;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 2 2 -4.16160828 0.00029976 0.00100000 T 0.00009199 0.00066667 T 0.00029976 0.00009199 0.02847743 0.01000000 F 0.00943328 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6679,2.009,12.3213;3.9617,5.1629,11.0503;4.3533,8.4711,12.7654;3.5492,5.5938,9.4259;5.5946,4.5952,11.029;4.2397,1.2983,12.3501;2.0719,2.0626,13.9384;3.8355,6.6622,12.1394;3.3642,9.6905,11.9734;6.0449,8.7918,12.4106;4.1018,8.5741,14.5033;2.7681,3.7869,11.6484;1.5712,.9073,11.2301;.6343,.834,11.5157;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 3 3 -4.16159321 0.00128765 0.00100000 F 0.00032935 0.00066667 T 0.00128765 0.00032935 0.00905520 0.01000000 T 0.00387232 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6683,2.0091,12.3203;3.9671,5.1613,11.0497;4.3499,8.4703,12.7657;3.5578,5.591,9.4242;5.6003,4.5941,11.0323;4.2379,1.2934,12.3454;2.0763,2.0644,13.9389;3.8372,6.6603,12.1386;3.3551,9.6871,11.9768;6.0394,8.7972,12.4063;4.1028,8.5713,14.5042;2.7722,3.7868,11.648;1.5651,.9115,11.2316;.6286,.8418,11.5193;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 4 4 -4.16158899 0.00118539 0.00100000 F 0.00031179 0.00066667 T 0.00118539 0.00031179 0.00681795 0.01000000 T 0.00323922 0.00666667 T Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6691,2.0103,12.3203;3.9715,5.1601,11.0466;4.347,8.4682,12.7666;3.564,5.5896,9.4206;5.6049,4.5934,11.0314;4.2369,1.2907,12.3438;2.0796,2.0694,13.9397;3.8389,6.6582,12.1364;3.3485,9.6837,11.9804;6.0353,8.8,12.4061;4.1012,8.566,14.5056;2.7758,3.7869,11.6456;1.561,.9145,11.2346;.6246,.8487,11.5235;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 5 5 -4.16158873 0.00115187 0.00100000 F 0.00032830 0.00066667 T 0.00115187 0.00032830 0.12648921 0.01000000 F 0.04689573 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6763,2.0542,12.335;4.0056,5.1535,10.9647;4.3165,8.4131,12.7945;3.6033,5.5952,9.3401;5.6396,4.5884,10.9567;4.235,1.3168,12.3949;2.0819,2.1959,13.9472;3.8524,6.6226,12.0878;3.3039,9.6379,12.0408;5.9996,8.7853,12.4487;4.066,8.453,14.5352;2.8054,3.7971,11.5854;1.5557,.93,11.2925;.6168,.8966,11.5779;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 6 6 -4.16145933 0.00250948 0.00100000 F 0.00067078 0.00066667 F 0.00250948 0.00067078 0.04940266 0.01000000 F 0.02041832 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6753,2.0405,12.3261;3.9812,5.1609,10.9881;4.3329,8.433,12.7863;3.5756,5.6037,9.3649;5.6142,4.5929,10.9737;4.2421,1.3199,12.3764;2.0874,2.1605,13.9428;3.8408,6.6414,12.0986;3.3533,9.668,12.0067;6.029,8.769,12.4694;4.0515,8.4913,14.5219;2.7842,3.7917,11.5904;1.5639,.9079,11.2827;.6267,.859,11.5731;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 7 7 -4.16157972 0.00082981 0.00100000 T 0.00026832 0.00066667 T 0.00082981 0.00026832 0.04287529 0.01000000 F 0.01576748 0.00666667 F Cartesian 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6722,2.0255,12.3219;3.9708,5.1625,11.0159;4.3429,8.4514,12.7767;3.5639,5.6004,9.3919;5.6038,4.5946,11;4.2416,1.3101,12.3604;2.0844,2.1177,13.9404;3.8371,6.653,12.1148;3.3653,9.6826,11.9887;6.0393,8.7781,12.4515;4.0667,8.5283,14.5123;2.7751,3.7881,11.6113;1.5654,.9037,11.2621;.6293,.8437,11.5534;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 8 8 CONVERGED -4.16159960 0.00022686 0.00100000 T 0.00005875 0.00066667 T 0.00022686 0.00005875 0.00252143 0.01000000 T 0.00088340 0.00666667 T NOSYM -1 Mo Mo Mo O O O O O O O O O O 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 1.000000 298.150000 2377.3041 14082.6956 15085.1696 1 NOSYM 298.15 44.232 34.578 36.604 115.415 0.889 0.889 30.940 32.718 2.981 2.981 38.113 44.074 756.93 238.41 1041.73 1.073815 -53.091 -51.055 -44.437 -18.753 -12.869 18.353 89.108 135.966 151.106 155.587 162.442 186.781 207.862 231.050 252.065 257.204 262.786 274.636 306.693 307.383 315.380 318.823 362.100 413.236 658.575 732.140 742.390 802.345 855.929 858.171 907.452 914.527 920.246 951.032 954.816 3615.623 Mo Mo Mo O O O O O O O O O O H 0.001 -0.010 0.010 -0.056 -0.005 0.017 0.049 0.024 -0.011 -0.169 -0.053 0.032 -0.073 -0.051 -0.089 0.079 0.173 0.255 -0.323 -0.212 -0.097 0.058 0.029 -0.020 0.018 0.022 0.024 0.039 0.044 -0.047 0.088 0.003 -0.004 -0.056 0.063 0.182 0.352 -0.054 -0.308 0.335 -0.333 -0.425 -0.013 0.034 -0.009 0.017 -0.008 -0.017 0.002 -0.043 0.027 -0.070 0.395 0.116 -0.036 -0.158 -0.277 0.012 0.099 0.156 -0.077 0.235 -0.044 0.305 -0.253 0.355 -0.142 -0.284 -0.170 -0.035 0.124 -0.001 -0.027 0.179 0.012 -0.049 -0.061 -0.264 0.079 -0.162 0.104 0.071 -0.172 0.076 -0.023 -0.038 -0.013 0.057 -0.045 0.062 -0.001 0.085 -0.022 -0.142 -0.056 0.108 0.010 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0.2433458E+01 Metallicity 0.6907267E+01 Ellipticity 0.1058308E-01 Gb(Abramov) 0.3528526E+00 Vb(Abramov) -0.5116039E+00 Hb(Abramov) -0.1587512E+00 Ex_ueg -0.9578050E-01 Ec_ueg -0.1280312E-01 Delta_ex -0.9136594E-01 Delta_ec 0.1782227E-01 Delta_et -0.2461865E+00 Pxc 0.7481026E+01 Qxc -0.5126503E+01 3,-1 19 3 -1 2.067043 1.439365 11.782639 Rho 0.1505433E+00 |GRAD(Rho)| 0.8442966E-15 GRAD(Rho)x -0.5117299E-15 GRAD(Rho)y -0.6396928E-15 GRAD(Rho)z -0.2043586E-15 Laplacian 0.5688578E+00 (-1/4)Del**2(Rho)) -0.1422145E+00 Diamond 0.1170355E+01 Metallicity 0.5160736E+01 Ellipticity 0.1102792E+00 Gb(Abramov) 0.2171315E+00 Vb(Abramov) -0.2920485E+00 Hb(Abramov) -0.7491705E-01 Ex_ueg -0.5914710E-01 Ec_ueg -0.8478299E-02 Delta_ex -0.6126868E-01 Delta_ec 0.1464236E-01 Delta_et -0.1955316E+00 Pxc 0.6976293E+01 Qxc -0.4184344E+01 3,-1 20 3 -1 3.513345 1.642142 12.344726 Rho 0.2350002E+00 |GRAD(Rho)| 0.8692686E-13 GRAD(Rho)x 0.5020517E-13 GRAD(Rho)y -0.1477483E-13 GRAD(Rho)z -0.6940767E-13 Laplacian 0.8252124E+00 (-1/4)Del**2(Rho)) -0.2063031E+00 Diamond 0.2881570E+01 Metallicity 0.7472992E+01 Ellipticity 0.1197923E-01 Gb(Abramov) 0.3944856E+00 Vb(Abramov) -0.5826682E+00 Hb(Abramov) -0.1881825E+00 Ex_ueg -0.1071049E+00 Ec_ueg -0.1409418E-01 Delta_ex -0.9935372E-01 Delta_ec 0.1869555E-01 Delta_et -0.2602799E+00 Pxc 0.7599231E+01 Qxc -0.5314297E+01 3,-1 21 3 -1 4.195999 8.494927 13.704687 Rho 0.2155487E+00 |GRAD(Rho)| 0.1956563E-14 GRAD(Rho)x -0.3145948E-15 GRAD(Rho)y -0.3295704E-15 GRAD(Rho)z 0.1902775E-14 Laplacian 0.7717599E+00 (-1/4)Del**2(Rho)) -0.1929400E+00 Diamond 0.2409633E+01 Metallicity 0.6918946E+01 Ellipticity 0.1105101E-01 Gb(Abramov) 0.3511169E+00 Vb(Abramov) -0.5092938E+00 Hb(Abramov) -0.1581769E+00 Ex_ueg -0.9545066E-01 Ec_ueg -0.1276527E-01 Delta_ex -0.9074799E-01 Delta_ec 0.1770936E-01 Delta_et -0.2445129E+00 Pxc 0.7477374E+01 Qxc -0.5124296E+01 3,-1 22 3 -1 3.821239 9.111335 12.356624 Rho 0.2158220E+00 |GRAD(Rho)| 0.1123053E-14 GRAD(Rho)x -0.7871308E-15 GRAD(Rho)y 0.2812420E-15 GRAD(Rho)z -0.7500511E-15 Laplacian 0.7735265E+00 (-1/4)Del**2(Rho)) -0.1933816E+00 Diamond 0.2420069E+01 Metallicity 0.6917737E+01 Ellipticity 0.1019999E-01 Gb(Abramov) 0.3518816E+00 Vb(Abramov) -0.5103816E+00 Hb(Abramov) -0.1585000E+00 Ex_ueg -0.9561203E-01 Ec_ueg -0.1278379E-01 Delta_ex -0.9099299E-01 Delta_ec 0.1775711E-01 Delta_et -0.2452439E+00 Pxc 0.7479162E+01 Qxc -0.5124313E+01 3,-1 23 3 -1 2.741706 2.955103 11.947617 Rho 0.1428349E+00 |GRAD(Rho)| 0.4162615E-15 GRAD(Rho)x 0.1327131E-16 GRAD(Rho)y 0.4080666E-15 GRAD(Rho)z -0.8111188E-16 Laplacian 0.5951852E+00 (-1/4)Del**2(Rho)) -0.1487963E+00 Diamond 0.1130863E+01 Metallicity 0.4518752E+01 Ellipticity 0.1288321E-01 Gb(Abramov) 0.2112598E+00 Vb(Abramov) -0.2737233E+00 Hb(Abramov) -0.6246349E-01 Ex_ueg -0.5514393E-01 Ec_ueg -0.7986437E-02 Delta_ex -0.6308714E-01 Delta_ec 0.1516288E-01 Delta_et -0.2001759E+00 Pxc 0.6904697E+01 Qxc -0.4160631E+01 3,-1 24 3 -1 2.359092 2.074376 13.190205 Rho 0.2354884E+00 |GRAD(Rho)| 0.1103638E-14 GRAD(Rho)x 0.6288644E-15 GRAD(Rho)y -0.6434740E-16 GRAD(Rho)z -0.9046583E-15 Laplacian 0.8307378E+00 (-1/4)Del**2(Rho)) -0.2076844E+00 Diamond 0.2916482E+01 Metallicity 0.7449006E+01 Ellipticity 0.9907314E-02 Gb(Abramov) 0.3962968E+00 Vb(Abramov) -0.5849091E+00 Hb(Abramov) -0.1886123E+00 Ex_ueg -0.1074017E+00 Ec_ueg -0.1412780E-01 Delta_ex -0.1001186E+00 Delta_ec 0.1889092E-01 Delta_et -0.2633705E+00 Pxc 0.7602153E+01 Qxc -0.5299825E+01 3,-1 25 3 -1 0.839750 0.859893 11.491218 Rho 0.3299985E+00 |GRAD(Rho)| 0.4815682E-14 GRAD(Rho)x 0.2367595E-14 GRAD(Rho)y 0.4002765E-14 GRAD(Rho)z 0.1250264E-14 Laplacian -0.1734378E+01 (-1/4)Del**2(Rho)) 0.4335944E+00 Diamond 0.6287917E+01 Metallicity -0.6261179E+01 Ellipticity 0.2118727E-02 Gb(Abramov) 0.1634058E+00 Vb(Abramov) -0.7604060E+00 Hb(Abramov) -0.5970002E+00 Ex_ueg -0.1684229E+00 Ec_ueg -0.2088308E-01 Delta_ex 0.1748163E+00 Delta_ec 0.6050380E-01 Delta_et -0.1454501E+01 Pxc 0.8065040E+01 Qxc 0.2889345E+01 3,-1 26 3 -1 3.352523 4.428051 11.330357 Rho 0.1379211E+00 |GRAD(Rho)| 0.3962659E-15 GRAD(Rho)x -0.3077779E-15 GRAD(Rho)y -0.2494885E-15 GRAD(Rho)z 0.7413232E-17 Laplacian 0.5762147E+00 (-1/4)Del**2(Rho)) -0.1440537E+00 Diamond 0.1047581E+01 Metallicity 0.4402979E+01 Ellipticity 0.1723171E-01 Gb(Abramov) 0.2017467E+00 Vb(Abramov) -0.2594396E+00 Hb(Abramov) -0.5769299E-01 Ex_ueg -0.5262910E-01 Ec_ueg -0.7674832E-02 Delta_ex -0.6053280E-01 Delta_ec 0.1476309E-01 Delta_et -0.1938004E+00 Pxc 0.6857362E+01 Qxc -0.4100280E+01 3,-1 27 3 -1 3.754746 5.396941 10.145028 Rho 0.2321245E+00 |GRAD(Rho)| 0.1255497E-14 GRAD(Rho)x 0.4486971E-15 GRAD(Rho)y -0.5183571E-15 GRAD(Rho)z 0.1051785E-14 Laplacian 0.8151121E+00 (-1/4)Del**2(Rho)) -0.2037780E+00 Diamond 0.2804198E+01 Metallicity 0.7411921E+01 Ellipticity 0.7813485E-02 Gb(Abramov) 0.3875831E+00 Vb(Abramov) -0.5713882E+00 Hb(Abramov) -0.1838051E+00 Ex_ueg -0.1053610E+00 Ec_ueg -0.1389640E-01 Delta_ex -0.9782315E-01 Delta_ec 0.1853030E-01 Delta_et -0.2578126E+00 Pxc 0.7581888E+01 Qxc -0.5279090E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 20 24 23 19 27 15 16 26 17 22 18 21 25 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.725241 1.724363 1.903230 1.899150 1.730500 1.728994 1.856605 1.916545 1.981996 1.758615 1.757898 1.759080 0.982162 1.725313 1.724426 1.903560 1.900356 1.730560 1.729051 1.856896 1.916893 1.982161 1.758705 1.757994 1.759184 0.982381 21 21 23 23 21 21 23 23 23 21 21 21 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Mo Mo Mo O O O O O O O O O O H 2.2879 2.2945 2.0674 -0.7212 -0.7183 -0.7021 -0.7047 -0.9911 -0.8079 -0.8064 -0.8050 -0.9863 -0.7416 0.3349 1.9646 1.9387 1.9873 1.9831 1.9835 1.9855 1.9850 1.9407 1.9683 1.9690 1.9688 1.9434 1.8906 0.5702 6.1178 6.1347 6.1962 4.7041 4.7006 4.6819 4.6845 5.0258 4.8103 4.8080 4.8069 5.0169 4.8198 0.0949 3.6297 3.6321 3.7491 0.0339 0.0342 0.0347 0.0352 0.0247 0.0293 0.0295 0.0293 0.0260 0.0312 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 Mo Mo Mo O O O O O O O O O O H 3.105719 3.105184 3.046585 -0.992051 -0.991346 -0.975997 -0.972747 -1.261880 -1.092301 -1.090077 -1.088798 -1.240354 -0.682690 0.130752 2.275963 2.331051 2.285174 -0.746818 -0.755259 -0.719559 -0.721878 -1.000501 -0.875060 -0.875639 -0.867421 -0.953519 -0.794187 0.417652 -2.608186 2.414966 2.297277 -0.815897 -0.720788 0.477864 0.548567 -1.059275 -0.862280 -0.892140 -0.881402 0.315973 0.355800 0.429520 -26.00667815 -40.14392284 -60.77346050 77.33883469 329.50202954 -209.01139747 -359.65517177 77.79024433 -564.96442832 -407.29227387 -74.0922 107.7521 -62.7392 -81.2354 -2.9281 -113.2429 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 Mar05-2024 01:39:52 Nodes: 1 Procs: 1 0 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Mar05-2024 01:39:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 01:39:54 Nodes: 1 Procs: 1 Mar05-2024 01:39:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 01:39:55 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -4.16161315 -4.16160828 -4.16159321 -4.16158899 -4.16158873 -4.16145933 -4.16157972 -4.16159960 GEOMETRY CONVERGED