ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 23:28:33 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1O1OOOO1VVO1O1O1OH2/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s14;s15;s15;s16;s15s16;s3s11;/rC:3.2183,1.9198,11.8933;3.9727,5.3084,10.6629;3.9034,8.2415,12.807;3.8146,5.5354,8.9359;5.6715,5.1204,11.0085;2.4207,.7719,10.8067;4.9128,1.4429,12.0682;3.2848,6.8338,11.5416;5.4013,8.982,12.2239;4.2079,7.5446,14.405;2.6628,9.4958,12.9544;3.0166,3.7616,11.1654;2.4367,1.8226,13.4794;1.2515,6.5299,16.0723;2.5771,2.5793,15.2929;2.969,6.141,15.8975;1.9359,1.5819,16.5786;1.2623,2.9292,14.2023;3.8777,6.9707,17.1703;3.2556,4.1757,16.0432;2.172,8.7939,12.5207;/R:/0/N:14,19,17,18,6,7,4,5,9,10,20,13,12,8,11,16,15,1,2,3,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,21.2 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.V ADF 2019 Sep07-2020 23:28:28 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep07-2020 23:28:29 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep07-2020 23:28:28 1 1 Hydrogen TZP 1 1 -6.34623663 0.19404228 0.00100000 F 0.07355662 0.00066667 F 0.19404228 0.07355662 0.23366645 0.01000000 F 0.09603915 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1O1OOOO1VVO1O1O1OH2/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s14;s15;s15;s16;s15s16;s3s11;/rC:3.297,2.0035,11.9096;3.9489,5.2913,10.6704;3.9172,8.0741,12.8045;3.7147,5.5493,9.0207;5.5884,5.1345,10.9776;2.6171,.8526,10.856;4.943,1.6765,12.1867;3.2602,6.7565,11.5923;5.3143,8.7972,12.2346;4.2712,7.4085,14.3548;2.6564,9.3262,12.9818;3.0388,3.7801,11.1689;2.4219,1.9355,13.4416;1.4447,6.5606,15.9334;2.4181,2.7496,15.2454;3.0592,6.1445,15.9;1.986,1.6645,16.4436;1.1426,3.1145,14.2315;3.8388,6.8078,17.2197;3.2297,4.2421,15.9922;2.1173,8.613,12.5648;/R:/0/N:14,19,17,18,6,7,4,5,9,10,20,13,12,8,11,16,15,1,2,3,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,21.2 2 2 -6.48564559 0.12772813 0.00100000 F 0.04226641 0.00066667 F 0.12772813 0.04226641 0.30384236 0.01000000 F 0.10756844 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1O1OOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s14;s15;s15;s16;s15s16;s11;/rC:3.4115,2.102,11.9734;3.9002,5.2866,10.6557;3.9259,7.91,12.8025;3.5709,5.5712,9.0586;5.5225,5.1776,10.8829;2.921,.8972,10.9367;5.0224,1.9538,12.3486;3.218,6.6927,11.6494;5.2519,8.6228,12.2221;4.3425,7.2224,14.3076;2.6474,9.1631,13.0363;3.0652,3.7896,11.1789;2.4112,2.0404,13.4183;1.6392,6.6052,15.8447;2.2265,2.8969,15.178;3.1675,6.1084,15.8733;1.8865,1.7839,16.3266;.9576,3.2769,14.2694;3.8713,6.6437,17.2186;3.2082,4.2718,15.8928;2.0582,8.4662,12.6557;/R:/0/N:14,19,11,9,10,17,18,4,5,6,7,20,8,13,12,16,3,15,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.1,2.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 3 3 -6.54680189 0.10876096 0.00100000 F 0.03454086 0.00066667 F 0.10876096 0.03454086 0.30115610 0.01000000 F 0.10032812 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.5196,2.1955,12.0493;3.846,5.2836,10.62;3.9367,7.7694,12.8136;3.4008,5.5918,9.064;5.4743,5.221,10.7396;3.2221,.9211,11.043;5.095,2.2141,12.523;3.1882,6.6388,11.7009;5.2414,8.4816,12.2126;4.3961,7.0328,14.285;2.6544,9.0371,13.1003;3.0912,3.7845,11.1797;2.4083,2.1336,13.4138;1.7613,6.6476,15.7543;2.0768,3.0087,15.0997;3.2556,6.0651,15.8296;1.7757,1.8862,16.2457;.7549,3.4131,14.2969;3.9143,6.5093,17.2293;3.2046,4.2803,15.7642;2.0082,8.367,12.7657;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 4 4 -6.58121059 0.10122583 0.00100000 F 0.03376393 0.00066667 F 0.10122583 0.03376393 0.30077319 0.01000000 F 0.11705395 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.6164,2.2969,12.1225;3.811,5.2638,10.5493;3.9579,7.6085,12.8717;3.1903,5.6213,9.0636;5.447,5.2421,10.4928;3.5229,.939,11.1882;5.1423,2.4823,12.6954;3.2159,6.5714,11.7563;5.2815,8.3322,12.2897;4.4037,6.7896,14.3303;2.6583,8.8998,13.1699;3.137,3.749,11.1352;2.3995,2.2437,13.4193;1.8379,6.6945,15.58;1.977,3.1081,14.9918;3.3164,6.0338,15.7441;1.7491,1.982,16.1679;.5177,3.6451,14.4651;3.88,6.382,17.2406;3.2359,4.308,15.544;1.9278,8.2892,12.9125;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 5 5 -6.62152762 0.05632921 0.00100000 F 0.02279023 0.00066667 F 0.05632921 0.02279023 0.30172090 0.01000000 F 0.08740361 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.5994,2.2906,12.1013;3.8007,5.2638,10.5143;4.0198,7.6257,12.9202;3.1162,5.6595,9.0597;5.4399,5.2138,10.3653;3.523,.9181,11.1686;5.1389,2.4941,12.6586;3.287,6.5991,11.7567;5.4288,8.2542,12.3953;4.3273,6.7734,14.4256;2.7962,9.0151,13.1154;3.1222,3.724,11.0838;2.4135,2.181,13.4546;1.6973,6.7305,15.4401;2.0012,3.0045,15.0173;3.1945,6.0778,15.6744;1.9866,1.8509,16.2076;.4532,3.5464,14.7668;3.7041,6.4402,17.2161;3.1908,4.3234,15.477;1.9849,8.4963,12.9113;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 6 6 -6.63824025 0.04620585 0.00100000 F 0.01229980 0.00066667 F 0.04620585 0.01229980 0.20976372 0.01000000 F 0.07070665 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.6118,2.2849,12.1039;3.7569,5.2829,10.4875;4.0769,7.668,12.9227;3.0227,5.6815,9.0548;5.3922,5.2253,10.2681;3.5538,.9105,11.163;5.1559,2.5029,12.6644;3.3125,6.6296,11.7487;5.5327,8.1953,12.4146;4.306,6.8024,14.454;2.9694,9.1368,13.0887;3.0988,3.7195,11.0761;2.443,2.1073,13.4815;1.595,6.7298,15.3264;2.0002,2.8925,15.0619;3.0941,6.0932,15.6454;2.0897,1.7444,16.2647;.4203,3.358,14.8902;3.5814,6.5174,17.1863;3.1133,4.2939,15.4944;2.0988,8.7061,12.9329;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 7 7 -6.64422486 0.02098808 0.00100000 F 0.00696081 0.00066667 F 0.02098808 0.00696081 0.18613430 0.01000000 F 0.06562543 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.6461,2.3018,12.1202;3.6972,5.2953,10.4578;4.1308,7.6517,12.9334;2.8761,5.7034,9.077;5.3153,5.2427,10.1375;3.6358,.9215,11.1892;5.178,2.5632,12.6935;3.332,6.6252,11.7602;5.6137,8.0928,12.4353;4.3065,6.7834,14.479;3.1359,9.1812,13.0984;3.0816,3.7124,11.0728;2.4764,2.0829,13.5005;1.5399,6.7126,15.1638;1.9984,2.8365,15.0843;3.0157,6.1012,15.6074;2.1801,1.6868,16.2774;.4,3.2683,14.9749;3.3952,6.5875,17.1544;3.0556,4.2844,15.5007;2.2151,8.8474,13.0124;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 8 8 -6.64628389 0.01253010 0.00100000 F 0.00492271 0.00066667 F 0.01253010 0.00492271 0.30000063 0.01000000 F 0.09100583 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.6792,2.3334,12.1343;3.6172,5.3132,10.4402;4.2081,7.6194,12.9552;2.687,5.7435,9.1395;5.2019,5.2589,9.988;3.7276,.9519,11.2119;5.1965,2.6619,12.7047;3.3644,6.6156,11.7884;5.7172,7.9589,12.4688;4.3188,6.758,14.5135;3.3468,9.2101,13.1204;3.0445,3.7125,11.0753;2.5271,2.0587,13.526;1.4922,6.6651,14.8899;2.0207,2.7718,15.1232;2.912,6.1057,15.5265;2.2899,1.6478,16.3232;.3987,3.1402,15.0919;3.0952,6.6786,17.0718;2.9937,4.2795,15.5086;2.3867,8.9978,13.1288;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 9 9 -6.64751124 0.01902058 0.00100000 F 0.00502896 0.00066667 F 0.01902058 0.00502896 0.12263985 0.01000000 F 0.03590414 0.00666667 F Cartesian 494.6984999999999 AuxInfo=1/1/N:11;4;5;6;7;8;9;10;12;13;14;17;18;19;20;1;2;15;16;3/rA:21nVVVO1O1O1O1OO1OOOOO1VVO1O1O1OH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;;s13;s10s14;s15;s15;s16;s15s16;s11;/rC:3.693,2.3506,12.1449;3.5854,5.3157,10.4412;4.2361,7.6,12.9613;2.6136,5.7569,9.1758;5.1543,5.2622,9.9388;3.7728,.9664,11.2313;5.1995,2.7178,12.7159;3.3763,6.6017,11.8034;5.7462,7.9181,12.4655;4.3457,6.7509,14.5229;3.4134,9.2027,13.139;3.03,3.709,11.0766;2.5428,2.0582,13.5337;1.5025,6.6547,14.7673;2.0179,2.757,15.1352;2.8841,6.1042,15.4831;2.3292,1.6458,16.334;.39,3.0939,15.1189;2.9815,6.7042,17.022;2.9626,4.2798,15.5089;2.4485,9.0325,13.2104;/R:/0/N:11,9,4,5,14,19,6,7,17,18,8,10,12,20,13,3,2,16,1,15/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1 10 10 -6.64821233 0.02047849 0.00100000 F 0.00465320 0.00066667 F 0.02047849 0.00465320 0.10987682 0.01000000 F 0.02673474 0.00666667 F Cartesian 494.6984999999999 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Nodes: 1 Procs: 1 0 Sep07-2020 23:28:28 Nodes: 1 Procs: 1 Sep07-2020 23:28:28 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep07-2020 23:28:29 Nodes: 1 Procs: 1 Sep07-2020 23:28:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 23:28:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -6.34623663 -6.48564559 -6.54680189 -6.58121059 -6.62152762 -6.63824025 -6.64422486 -6.64628389 -6.64751124 -6.64821233 -6.64905891 -6.64961524 -6.65017027 -6.65054039 -6.65120313 -6.65134781 -6.65165195 -6.65188574 -6.65204225 -6.65219586 -6.65244439 -6.65253759 -6.65265772 -6.65278479 -6.65284075 -6.65294631 -6.65309180 -6.65316275 -6.65319220 -6.65324647 -6.65333194 -6.65334974 -6.65334835 -6.65335407 -6.65334759 -6.65338488 -6.65344403 -6.65348415 -6.65352361 -6.65350769 -6.65345586 -6.65348146 -6.65352362 -6.65352832 GEOMETRY CONVERGED