ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov14-2019 12:16:38 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:3.122,2.0232,11.8375;4.7109,5.255,11.4205;3.3082,8.3732,12.69;4.93,4.9894,9.723;6.2756,5.5777,12.0899;1.6141,1.9567,12.6853;2.779,1.958,10.1399;3.5562,6.7607,11.6566;4.6497,8.6101,13.7611;1.8874,8.1849,13.6612;3.1722,9.9393,11.6078;4.0009,3.6895,12.2611;4.1994,.5009,12.2416;4.0154,.0999,13.1199;/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 Nov14-2019 12:16:36 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov14-2019 12:16:37 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov14-2019 12:16:36 1 1 Hydrogen TZP 1 1 -4.03212538 0.13013033 0.00100000 F 0.03482650 0.00066667 F 0.13013033 0.03482650 0.07845270 0.01000000 F 0.02357320 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:3.1167,2.0373,11.846;4.728,5.2578,11.4038;3.3115,8.3774,12.6893;4.9424,4.9817,9.7024;6.2971,5.582,12.0724;1.6238,1.9775,12.7223;2.7426,1.9751,10.1541;3.5801,6.7514,11.6352;4.6408,8.6068,13.8218;1.827,8.1996,13.6248;3.1814,9.8608,11.6266;4.0122,3.6948,12.2555;4.1935,.5083,12.2299;4.024,.1078,13.1111;/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 -4.04230748 0.06934451 0.00100000 F 0.01648576 0.00066667 F 0.06934451 0.01648576 0.07869280 0.01000000 F 0.03755453 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:3.1313,2.0353,11.8369;4.7178,5.2701,11.3581;3.3167,8.3808,12.7251;4.8902,4.9995,9.6482;6.3043,5.5865,11.9939;1.6186,1.9993,12.6817;2.7934,1.9236,10.1392;3.5899,6.7498,11.6221;4.6303,8.5925,13.8948;1.7818,8.2383,13.6026;3.2349,9.7821,11.6949;4.0122,3.7007,12.2233;4.1964,.5167,12.293;4.0032,.1435,13.1814;/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 -4.04492410 0.03420961 0.00100000 F 0.00978655 0.00066667 F 0.03420961 0.00978655 0.02994429 0.01000000 F 0.01132610 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:3.1325,2.0288,11.8313;4.7065,5.2695,11.3508;3.3179,8.3787,12.7342;4.8753,5.0031,9.6402;6.295,5.5834,11.9834;1.6112,1.9904,12.6602;2.8169,1.9009,10.1305;3.5827,6.7509,11.6222;4.633,8.5812,13.9014;1.786,8.2438,13.6135;3.2528,9.8121,11.697;4.0026,3.6992,12.216;4.2032,.5211,12.312;4.0054,.1557,13.2025;/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 -4.04551561 0.00915843 0.00100000 F 0.00264498 0.00066667 F 0.00915843 0.00264498 0.06913081 0.01000000 F 0.03094047 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:3.1354,2.0164,11.814;4.6794,5.2735,11.3221;3.3265,8.3771,12.7592;4.833,5.0183,9.6079;6.2751,5.5786,11.9436;1.5905,1.9764,12.5988;2.8795,1.8373,10.1076;3.5712,6.7543,11.6154;4.6389,8.5495,13.9321;1.7898,8.2675,13.6296;3.2979,9.8201,11.7327;3.9769,3.6997,12.1886;4.2181,.5424,12.3719;4.0088,.2074,13.2716;/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 -4.04572409 0.00308560 0.00100000 F 0.00088058 0.00066667 F 0.00308560 0.00088058 0.05524618 0.01000000 F 0.02612623 0.00666667 F Cartesian 447.8139999999998 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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:3.1613,1.9538,11.7423;4.5713,5.2852,11.2584;3.372,8.3866,12.8261;4.6837,5.0788,9.5339;6.1846,5.5614,11.8502;1.5294,1.8822,12.3251;3.1561,1.6238,10.039;3.5092,6.7734,11.6205;4.7294,8.4938,13.9497;1.8706,8.3363,13.7548;3.3685,9.8535,11.8199;3.8755,3.6913,12.1061;4.2458,.6162,12.5786;3.9636,.3823,13.4906;/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 -4.04586114 0.01519213 0.00100000 F 0.00429512 0.00066667 F 0.01519213 0.00429512 0.13842871 0.01000000 F 0.05457824 0.00666667 F Cartesian 447.8139999999998 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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:3.1887,1.9564,11.7613;4.563,5.2921,11.2627;3.3736,8.395,12.8165;4.6481,5.0752,9.5383;6.1833,5.5768,11.8265;1.5492,1.8879,12.3235;3.1793,1.6459,10.0541;3.4948,6.7838,11.6245;4.7222,8.4751,13.9555;1.8609,8.3541,13.7318;3.3891,9.8615,11.8217;3.8907,3.7001,12.1262;4.2456,.5894,12.5798;3.9327,.3252,13.473;/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 9 9 -4.04611470 0.00352659 0.00100000 F 0.00112350 0.00066667 F 0.00352659 0.00112350 0.11648097 0.01000000 F 0.03890808 0.00666667 F Cartesian 447.8139999999998 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