ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:07:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar08-2024 20:07:28 Nodes: 1 Procs: 1 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:07:29 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 Mar08-2024 20:07:28 Nodes: 1 Procs: 1 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 0 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 Mar08-2024 20:07:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:07:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.54 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 Mar08-2024 20:07:28 Nodes: 1 Procs: 1 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 0 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 Mar08-2024 20:07:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:07:31 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.47 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 20:07:28 Nodes: 1 Procs: 1 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 0 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 Mar08-2024 20:07:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Mar08-2024 20:07:32 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 20:07:34 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 551.7134 AuxInfo=1/0/N:1;2;4;5;6;7;8;9;10;11;12;13;14;3;15/rA:15nMoMoWO1O1OO1O1O1O3O1OO1O1H0/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;;/rC:3.8311,3.4873,7.1823;7.168,4.0009,9.4957;4.7426,1.7287,9.7857;3.8175,2.7281,5.5963;8.325,3.2125,8.4194;6.28,2.5045,10.62;3.5774,1.7601,11.1104;8.0759,4.5037,10.9366;2.3003,4.3234,7.4165;5.2904,3.3343,8.6363;6.7094,5.5734,8.7416;3.4542,1.9027,8.2796;4.9776,5.0119,6.7458;5.273,.0738,9.4836;6.618,4.9395,7.1661;/R:/0/N:1,2,4,9,13,5,8,11,7,14,12,6,10,3;15/E:(1,2)(3,4,5,6,7,8)(9,10)(11,12);/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3; 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 Mar08-2024 20:07:30 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar08-2024 20:07:32 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 20:07:31 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar08-2024 20:07:29 1 1 Hydrogen TZP 1 1 -4.68047376 0.12114577 0.00100000 F 0.02925000 0.00066667 F 0.12114577 0.02925000 0.12728391 0.01000000 F 0.02872997 0.00666667 F Cartesian 551.7134 AuxInfo=1/0/N:1;2;4;5;6;7;8;9;10;11;12;13;14;3;15/rA:15nMoMoWO1O1OO1O1O1O3O1OO1O1H0/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;;/rC:3.8601,3.4965,7.1688;7.1742,3.986,9.4919;4.7376,1.7296,9.7872;3.8385,2.6748,5.6053;8.3113,3.2056,8.3963;6.2859,2.4906,10.6208;3.5762,1.763,11.1218;8.087,4.48,10.926;2.3311,4.3491,7.3846;5.2921,3.3274,8.6525;6.7424,5.5894,8.7435;3.4608,1.9144,8.2855;4.9882,5.0008,6.7157;5.2642,.0673,9.4915;6.4907,5.0102,7.2244;/R:/0/N:1,2,4,9,13,5,8,11,7,14,12,6,10,3;15/E:(1,2)(3,4,5,6,7,8)(9,10)(11,12);/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3; 2 2 -4.70461998 0.12005270 0.00100000 F 0.02738137 0.00066667 F 0.12005270 0.02738137 0.30116142 0.01000000 F 0.06788002 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9544,3.554,7.1562;7.1615,3.9568,9.4613;4.7299,1.7239,9.795;3.9423,2.6331,5.6295;8.2707,3.1883,8.3509;6.303,2.4646,10.6281;3.5771,1.7563,11.1513;8.079,4.4772,10.864;2.4326,4.4408,7.333;5.2891,3.2931,8.6849;6.67,5.5489,8.6232;3.493,1.9411,8.295;5.0946,5.0009,6.803;5.2535,.0468,9.5166;6.1896,5.0592,7.3238;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 3 3 -4.75851524 0.09711474 0.00100000 F 0.02413461 0.00066667 F 0.09711474 0.02413461 0.30102666 0.01000000 F 0.05817748 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:4.0255,3.5767,7.1465;7.1652,3.9258,9.4269;4.7173,1.7229,9.8037;4.0234,2.5941,5.6631;8.2613,3.1747,8.2903;6.3193,2.444,10.6254;3.5799,1.7633,11.1719;8.0821,4.451,10.8313;2.5089,4.4731,7.2661;5.2878,3.2843,8.7178;6.6601,5.5235,8.6094;3.4911,1.9585,8.3099;5.1953,5.0029,6.8229;5.2345,.0415,9.5444;5.8885,5.1485,7.3862;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 4 4 -4.75826825 0.18369834 0.00100000 F 0.05451838 0.00066667 F 0.18369834 0.05451838 0.05730416 0.01000000 F 0.02041533 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9982,3.5609,7.138;7.1775,3.93,9.4402;4.7173,1.727,9.7974;3.9909,2.5811,5.6636;8.2817,3.1721,8.3068;6.3153,2.4451,10.6199;3.5825,1.772,11.1627;8.0915,4.4461,10.8579;2.4785,4.4415,7.2671;5.2928,3.2983,8.7071;6.7174,5.532,8.6471;3.4817,1.9535,8.3076;5.1503,5.003,6.7709;5.236,.0501,9.535;5.9291,5.1722,7.3946;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 5 5 -4.77749544 0.04977305 0.00100000 F 0.01742153 0.00066667 F 0.04977305 0.01742153 0.04351718 0.01000000 F 0.01503883 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9888,3.5508,7.1336;7.1892,3.9276,9.4444;4.7156,1.7303,9.7965;3.9913,2.5796,5.6627;8.2992,3.1581,8.3163;6.3149,2.4433,10.6153;3.5878,1.7783,11.1647;8.1046,4.4364,10.8702;2.4638,4.4158,7.2547;5.2928,3.3152,8.708;6.7589,5.5308,8.6739;3.4705,1.9529,8.3127;5.1448,5.0005,6.7341;5.2327,.0553,9.5303;5.8856,5.2099,7.3984;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 6 6 -4.78136743 0.04320634 0.00100000 F 0.01284007 0.00066667 F 0.04320634 0.01284007 0.04964919 0.01000000 F 0.02315426 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9601,3.5304,7.1356;7.2082,3.9323,9.4544;4.7188,1.7365,9.796;4.0018,2.6172,5.6379;8.3306,3.1147,8.3639;6.3101,2.4499,10.6082;3.601,1.7837,11.171;8.1318,4.4356,10.8829;2.4207,4.3661,7.2492;5.2857,3.3534,8.7037;6.8072,5.5217,8.6863;3.4539,1.9491,8.3216;5.1363,4.9899,6.6922;5.2296,.0628,9.5126;5.8447,5.2414,7.4003;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 7 7 -4.78523556 0.02473385 0.00100000 F 0.00727777 0.00066667 F 0.02473385 0.00727777 0.02559681 0.01000000 F 0.01075329 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9481,3.5171,7.139;7.2199,3.9344,9.4575;4.7219,1.7411,9.7964;4.0123,2.6375,5.6244;8.3427,3.0891,8.3883;6.3084,2.4546,10.6045;3.6053,1.7867,11.1693;8.1449,4.4404,10.8847;2.4049,4.3458,7.2478;5.2832,3.3726,8.7002;6.8242,5.5151,8.6808;3.4512,1.949,8.3216;5.1285,4.9874,6.6884;5.2249,.0688,9.5046;5.8199,5.2449,7.4082;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 8 8 -4.78619164 0.01446893 0.00100000 F 0.00547618 0.00066667 F 0.01446893 0.00547618 0.02833384 0.01000000 F 0.01086902 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9381,3.5022,7.1436;7.2335,3.9348,9.4595;4.7256,1.7479,9.7967;4.0242,2.6526,5.6118;8.3536,3.0659,8.408;6.3079,2.4595,10.602;3.6039,1.7913,11.1631;8.1567,4.4495,10.8837;2.3939,4.3322,7.2457;5.2817,3.3898,8.696;6.8389,5.5057,8.6654;3.4544,1.9517,8.3144;5.1168,4.9894,6.701;5.2198,.0758,9.4989;5.7916,5.2364,7.4261;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 9 9 -4.78688334 0.00613711 0.00100000 F 0.00270923 0.00066667 F 0.00613711 0.00270923 0.01560580 0.01000000 F 0.00660975 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9337,3.4969,7.145;7.2404,3.9325,9.4608;4.7278,1.7531,9.7954;4.025,2.65,5.6095;8.3608,3.0627,8.4118;6.3089,2.4609,10.6033;3.5977,1.7973,11.1547;8.1584,4.4544,10.8844;2.3915,4.3334,7.2439;5.2834,3.3921,8.6932;6.8493,5.4984,8.6526;3.4611,1.9547,8.3041;5.1054,4.9946,6.7166;5.2204,.0805,9.4987;5.7768,5.2235,7.4417;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 10 10 -4.78713387 0.00519610 0.00100000 F 0.00163314 0.00066667 F 0.00519610 0.00163314 0.00960662 0.01000000 T 0.00436487 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9296,3.4966,7.1445;7.2438,3.9308,9.4625;4.7299,1.7567,9.7931;4.02,2.6466,5.6095;8.3676,3.0635,8.4153;6.31,2.4615,10.605;3.594,1.8036,11.148;8.1567,4.4556,10.8878;2.3874,4.3347,7.2432;5.2868,3.3896,8.6904;6.8589,5.4947,8.6463;3.4651,1.9552,8.2977;5.096,4.9979,6.724;5.2231,.0834,9.4988;5.7716,5.2146,7.4497;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 11 11 -4.78723159 0.00310877 0.00100000 F 0.00116471 0.00066667 F 0.00310877 0.00116471 0.01495682 0.01000000 F 0.00641569 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9207,3.4967,7.1429;7.2491,3.9291,9.4657;4.7348,1.7614,9.7888;4.0095,2.6499,5.6064;8.3806,3.059,8.4288;6.3121,2.4627,10.6069;3.5936,1.8142,11.1396;8.1529,4.4577,10.8952;2.3765,4.3314,7.243;5.2938,3.386,8.6845;6.8739,5.4908,8.6409;3.4672,1.9539,8.2929;5.0835,5.0002,6.7277;5.2269,.087,9.497;5.7652,5.2049,7.4555;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 12 12 -4.78732519 0.00248261 0.00100000 F 0.00082585 0.00066667 F 0.00248261 0.00082585 0.00861676 0.01000000 T 0.00322148 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9163,3.4973,7.1418;7.2514,3.9281,9.4674;4.7378,1.7629,9.7867;4.0026,2.654,5.6037;8.3877,3.056,8.4374;6.3137,2.4627,10.6077;3.5955,1.8188,11.1368;8.1491,4.4603,10.8995;2.3719,4.3307,7.2439;5.2981,3.3833,8.6808;6.8784,5.4888,8.6391;3.4672,1.9534,8.2923;5.0794,5.0006,6.7276;5.2285,.0878,9.4959;5.7627,5.2001,7.4551;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 13 13 -4.78735591 0.00275947 0.00100000 F 0.00077369 0.00066667 F 0.00275947 0.00077369 0.01155687 0.01000000 F 0.00430505 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9124,3.4987,7.1404;7.253,3.927,9.4699;4.7412,1.7631,9.7847;3.991,2.6595,5.6002;8.3971,3.0545,8.4486;6.3161,2.4613,10.6083;3.5995,1.8218,11.1353;8.1412,4.4661,10.9054;2.3697,4.3334,7.2481;5.3046,3.3782,8.6752;6.8787,5.4855,8.6376;3.4664,1.9545,8.2931;5.0778,5.0003,6.7246;5.2295,.0871,9.4944;5.7621,5.1938,7.4498;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 14 14 -4.78738349 0.00170670 0.00100000 F 0.00054266 0.00066667 T 0.00170670 0.00054266 0.01290098 0.01000000 F 0.00449210 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9102,3.4999,7.1399;7.2538,3.9267,9.4728;4.7432,1.7619,9.7834;3.9781,2.6625,5.5983;8.4063,3.0568,8.4585;6.3176,2.4596,10.608;3.6024,1.8214,11.1347;8.1326,4.4725,10.9116;2.3705,4.3387,7.2556;5.3113,3.3727,8.6689;6.877,5.4823,8.6363;3.4656,1.9569,8.2939;5.0779,4.9993,6.7197;5.2294,.0855,9.4927;5.7647,5.1881,7.4418;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 15 15 -4.78740204 0.00186549 0.00100000 F 0.00055451 0.00066667 T 0.00186549 0.00055451 0.01889622 0.01000000 F 0.00657606 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.908,3.5016,7.1404;7.2544,3.9275,9.4767;4.7447,1.7594,9.7817;3.9592,2.6641,5.5982;8.4188,3.0626,8.4714;6.3183,2.4577,10.6067;3.6045,1.818,11.1335;8.1204,4.4812,10.9206;2.3731,4.3472,7.2688;5.3207,3.365,8.6597;6.8761,5.479,8.6344;3.4644,1.9602,8.2947;5.0786,4.9967,6.7111;5.2286,.0829,9.4896;5.7705,5.1818,7.4286;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 16 16 -4.78741497 0.00183771 0.00100000 F 0.00062877 0.00066667 T 0.00183771 0.00062877 0.01521276 0.01000000 F 0.00535417 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9058,3.5027,7.1416;7.2555,3.9287,9.4797;4.7456,1.7576,9.7797;3.944,2.6651,5.599;8.4292,3.0666,8.4828;6.3178,2.4567,10.6056;3.6054,1.8145,11.1316;8.1104,4.4875,10.9284;2.3748,4.3539,7.2801;5.3279,3.3593,8.6523;6.8786,5.4774,8.6319;3.4633,1.962,8.2952;5.0788,4.9937,6.7039;5.2288,.0813,9.4865;5.7743,5.1778,7.4177;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 17 17 -4.78742744 0.00227870 0.00100000 F 0.00071047 0.00066667 F 0.00227870 0.00071047 0.01145922 0.01000000 F 0.00424726 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.904,3.5034,7.1434;7.2568,3.9305,9.4814;4.7462,1.7564,9.7775;3.9325,2.6667,5.6001;8.4371,3.0677,8.493;6.3162,2.4569,10.6054;3.6054,1.8109,11.1293;8.1023,4.4926,10.934;2.3761,4.3591,7.2896;5.3319,3.3554,8.6473;6.8838,5.4767,8.6276;3.4623,1.9619,8.2956;5.0788,4.9907,6.6988;5.2307,.0806,9.4834;5.7762,5.1754,7.4096;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 18 18 -4.78744223 0.00196611 0.00100000 F 0.00060804 0.00066667 T 0.00196611 0.00060804 0.00697941 0.01000000 T 0.00272001 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9033,3.504,7.1446;7.2573,3.9319,9.482;4.7465,1.7555,9.7759;3.9258,2.6688,5.6002;8.4408,3.0665,8.5;6.3146,2.4576,10.6061;3.6056,1.8077,11.128;8.0971,4.4972,10.9363;2.3774,4.3625,7.296;5.3324,3.3534,8.6454;6.8871,5.4756,8.623;3.4615,1.9609,8.2958;5.0798,4.9889,6.6963;5.2333,.0804,9.481;5.7779,5.1737,7.4056;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 19 19 -4.78745122 0.00158524 0.00100000 F 0.00051813 0.00066667 T 0.00158524 0.00051813 0.00581122 0.01000000 T 0.00223030 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9027,3.5047,7.1449;7.2575,3.9326,9.4826;4.7469,1.7549,9.7748;3.92,2.6709,5.5997;8.4438,3.0652,8.5057;6.3136,2.4582,10.6067;3.6061,1.8054,11.1272;8.0929,4.5019,10.9378;2.3786,4.3652,7.3011;5.3328,3.3517,8.644;6.8884,5.4737,8.6189;3.4611,1.9604,8.2955;5.0809,4.9879,6.6947;5.2354,.0803,9.4791;5.7797,5.1717,7.4033;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 20 20 -4.78745193 0.00172402 0.00100000 F 0.00053618 0.00066667 T 0.00172402 0.00053618 0.01723823 0.01000000 F 0.00610677 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9007,3.5064,7.1454;7.2583,3.9336,9.4851;4.7481,1.7531,9.7721;3.9027,2.676,5.5984;8.4534,3.0638,8.5213;6.3119,2.4592,10.6077;3.6072,1.7999,11.1247;8.0813,4.5141,10.9426;2.3815,4.3728,7.3152;5.336,3.3467,8.639;6.8915,5.4683,8.6094;3.4601,1.9599,8.2946;5.0832,4.9849,6.6894;5.24,.08,9.4745;5.7845,5.1661,7.3965;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 21 21 -4.78744914 0.00176280 0.00100000 F 0.00061595 0.00066667 T 0.00176280 0.00061595 0.00852074 0.01000000 T 0.00305124 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9,3.5073,7.1454;7.2582,3.934,9.4862;4.7486,1.7521,9.771;3.8942,2.6789,5.5973;8.4574,3.0625,8.5288;6.3109,2.4602,10.6084;3.6075,1.7966,11.1235;8.0759,4.5209,10.944;2.3835,4.3768,7.3222;5.3369,3.3445,8.6373;6.8924,5.4649,8.6037;3.4599,1.9593,8.2937;5.0851,4.9831,6.6873;5.2429,.08,9.4724;5.787,5.1636,7.3947;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 22 22 -4.78744919 0.00184143 0.00100000 F 0.00063551 0.00066667 T 0.00184143 0.00063551 0.01236282 0.01000000 F 0.00425011 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8994,3.5085,7.145;7.2571,3.9339,9.4877;4.749,1.7505,9.77;3.8819,2.6828,5.5956;8.4621,3.0615,8.5385;6.3097,2.462,10.609;3.6073,1.7917,11.122;8.0687,4.5303,10.9453;2.3874,4.3833,7.3323;5.3387,3.3414,8.6351;6.8927,5.4602,8.5956;3.4604,1.9582,8.2921;5.0889,4.9792,6.6841;5.2468,.0798,9.4702;5.7903,5.1617,7.3934;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 23 23 -4.78745323 0.00178900 0.00100000 F 0.00053366 0.00066667 T 0.00178900 0.00053366 0.01703294 0.01000000 F 0.00562270 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8987,3.5098,7.1448;7.2553,3.9337,9.4897;4.7498,1.7483,9.7686;3.8648,2.6879,5.5937;8.4686,3.061,8.5511;6.3084,2.4639,10.6095;3.6071,1.786,11.1199;8.0581,4.541,10.9479;2.3926,4.3919,7.346;5.343,3.3368,8.6311;6.8937,5.455,8.5863;3.4619,1.957,8.2903;5.0938,4.9727,6.6787;5.2511,.0791,9.4679;5.7935,5.1605,7.3904;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 24 24 -4.78745928 0.00183411 0.00100000 F 0.00049142 0.00066667 T 0.00183411 0.00049142 0.00745792 0.01000000 T 0.00255532 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.899,3.5103,7.1451;7.2535,3.9339,9.4901;4.7503,1.7472,9.7679;3.8574,2.6904,5.593;8.4699,3.0611,8.5557;6.3077,2.4645,10.6097;3.6071,1.7842,11.1189;8.0524,4.544,10.9492;2.3957,4.3958,7.353;5.346,3.3346,8.6287;6.8939,5.4544,8.5828;3.4637,1.9564,8.2899;5.0967,4.9684,6.6757;5.2527,.0783,9.4677;5.7944,5.1615,7.3885;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 25 25 -4.78747234 0.00171391 0.00100000 F 0.00050741 0.00066667 T 0.00171391 0.00050741 0.01285709 0.01000000 F 0.00450656 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8994,3.511,7.146;7.2509,3.9349,9.4904;4.7516,1.7455,9.7663;3.8445,2.6951,5.5921;8.4731,3.0611,8.5644;6.3063,2.4649,10.6103;3.6077,1.7817,11.117;8.0414,4.5497,10.9522;2.4009,4.402,7.3657;5.3509,3.3302,8.624;6.8947,5.4533,8.577;3.466,1.9555,8.2894;5.1007,4.9626,6.6708;5.2552,.0767,9.4669;5.7972,5.1607,7.3835;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 26 26 -4.78748500 0.00146270 0.00100000 F 0.00055446 0.00066667 T 0.00146270 0.00055446 0.00832957 0.01000000 T 0.00270006 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9,3.511,7.1467;7.2489,3.936,9.4899;4.7528,1.7445,9.7653;3.8373,2.6981,5.5914;8.4742,3.0618,8.5684;6.3055,2.4644,10.6108;3.6082,1.7816,11.1156;8.0342,4.5523,10.9538;2.4046,4.4054,7.3741;5.3542,3.3271,8.6208;6.8944,5.4536,8.5744;3.4676,1.9547,8.2888;5.1032,4.9596,6.6683;5.2559,.0753,9.4672;5.7994,5.1594,7.3805;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 27 27 -4.78749367 0.00153693 0.00100000 F 0.00055778 0.00066667 T 0.00153693 0.00055778 0.01417980 0.01000000 F 0.00481750 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9005,3.5108,7.1474;7.2463,3.9379,9.4894;4.7548,1.7428,9.7639;3.8235,2.7033,5.59;8.4782,3.0643,8.5761;6.3047,2.4631,10.6115;3.6087,1.7817,11.1128;8.0222,4.5583,10.9567;2.4111,4.4114,7.3882;5.36,3.3211,8.6152;6.8936,5.453,8.57;3.4695,1.9533,8.2872;5.1072,4.9554,6.6639;5.2566,.0728,9.4677;5.8034,5.1556,7.3759;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 28 28 -4.78751186 0.00195586 0.00100000 F 0.00051769 0.00066667 T 0.00195586 0.00051769 0.03088476 0.01000000 F 0.01034679 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9008,3.5108,7.1486;7.2416,3.9412,9.4895;4.7584,1.7384,9.7616;3.7926,2.7148,5.5872;8.4888,3.0718,8.5926;6.304,2.4604,10.6123;3.6086,1.7801,11.1073;7.9982,4.5726,10.9624;2.4253,4.4259,7.4168;5.3719,3.3075,8.6046;6.8912,5.4505,8.5605;3.4726,1.9502,8.2834;5.1168,4.945,6.6535;5.2577,.0673,9.4687;5.8118,5.1481,7.3668;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 29 29 -4.78754311 0.00178711 0.00100000 F 0.00055164 0.00066667 T 0.00178711 0.00055164 0.00910493 0.01000000 T 0.00307314 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9008,3.5103,7.1489;7.2403,3.9424,9.4893;4.7597,1.7372,9.761;3.7835,2.7183,5.5863;8.4921,3.0751,8.5968;6.3042,2.4589,10.6123;3.6084,1.781,11.1054;7.9911,4.576,10.9643;2.4296,4.4299,7.4253;5.3759,3.3033,8.6011;6.8903,5.4505,8.5589;3.4737,1.9491,8.2821;5.1196,4.9418,6.6504;5.2572,.0654,9.4696;5.8141,5.1456,7.3641;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 30 30 -4.78755286 0.00183477 0.00100000 F 0.00060086 0.00066667 T 0.00183477 0.00060086 0.00865833 0.01000000 T 0.00296515 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9,3.5098,7.1492;7.2398,3.9435,9.4894;4.7607,1.7359,9.761;3.7748,2.7215,5.5854;8.4965,3.0805,8.5996;6.3055,2.4566,10.6116;3.6077,1.7828,11.1038;7.9855,4.5786,10.9665;2.4333,4.4343,7.432;5.3795,3.2988,8.5982;6.8886,5.4511,8.5589;3.4744,1.9477,8.2804;5.1228,4.9375,6.6468;5.2556,.0631,9.4712;5.8155,5.1431,7.362;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 31 31 -4.78756774 0.00166939 0.00100000 F 0.00057233 0.00066667 T 0.00166939 0.00057233 0.01972683 0.01000000 F 0.00730880 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8991,3.5085,7.1496;7.2382,3.9463,9.4894;4.7626,1.732,9.7615;3.7551,2.7294,5.5829;8.5059,3.0959,8.6035;6.3095,2.45,10.6087;3.6062,1.7882,11.101;7.9731,4.5835,10.9711;2.4434,4.4457,7.447;5.387,3.2874,8.5922;6.8815,5.4538,8.5609;3.4769,1.9443,8.2764;5.1329,4.9248,6.6379;5.2502,.0565,9.4763;5.8189,5.1384,7.3577;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 32 32 -4.78759721 0.00184161 0.00100000 F 0.00058621 0.00066667 T 0.00184161 0.00058621 0.01127985 0.01000000 F 0.00388130 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8982,3.5084,7.1497;7.2377,3.9476,9.4903;4.7636,1.7302,9.7609;3.7438,2.7333,5.582;8.5116,3.1025,8.6081;6.3112,2.4472,10.607;3.6065,1.7904,11.0995;7.9656,4.5865,10.9746;2.4481,4.4516,7.4556;5.3913,3.282,8.5881;6.8791,5.4544,8.5611;3.4779,1.9432,8.275;5.1371,4.9182,6.6327;5.2484,.0536,9.4776;5.8204,5.1357,7.3539;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 33 33 -4.78760971 0.00179147 0.00100000 F 0.00057333 0.00066667 T 0.00179147 0.00057333 0.01302247 0.01000000 F 0.00472781 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8974,3.5086,7.1495;7.2369,3.9491,9.4914;4.7647,1.7282,9.7593;3.7308,2.7382,5.5805;8.5179,3.11,8.6139;6.3135,2.4437,10.6039;3.6083,1.7939,11.0985;7.956,4.5905,10.9787;2.4543,4.4589,7.4662;5.3951,3.276,8.583;6.875,5.4549,8.5612;3.4793,1.942,8.2735;5.1428,4.9093,6.6271;5.2463,.05,9.4789;5.8221,5.1317,7.3504;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 34 34 -4.78762423 0.00154029 0.00100000 F 0.00047549 0.00066667 T 0.00154029 0.00047549 0.01375515 0.01000000 F 0.00522699 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8974,3.5088,7.1494;7.2353,3.9507,9.4923;4.7657,1.7259,9.757;3.717,2.7433,5.5795;8.524,3.1177,8.6203;6.3159,2.4401,10.5999;3.611,1.798,11.0975;7.9446,4.595,10.9829;2.4621,4.4667,7.4786;5.3992,3.2694,8.5769;6.8699,5.4554,8.5611;3.4807,1.9408,8.2724;5.1492,4.9,6.6213;5.2439,.046,9.4803;5.8245,5.127,7.3465;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 35 35 -4.78763426 0.00119078 0.00100000 F 0.00046204 0.00066667 T 0.00119078 0.00046204 0.01352851 0.01000000 F 0.00517834 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8975,3.5091,7.1499;7.2337,3.9521,9.493;4.7668,1.7239,9.7544;3.7035,2.7483,5.5791;8.5305,3.1248,8.6275;6.3181,2.4369,10.5961;3.6134,1.8016,11.0958;7.9326,4.6006,10.9867;2.4699,4.474,7.4914;5.404,3.2626,8.5702;6.8656,5.455,8.56;3.4815,1.9394,8.2712;5.1545,4.8927,6.616;5.2415,.0422,9.4815;5.8273,5.1217,7.3431;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 36 36 -4.78764035 0.00125184 0.00100000 F 0.00048727 0.00066667 T 0.00125184 0.00048727 0.02128990 0.01000000 F 0.00834584 0.00666667 F Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.898,3.5097,7.1517;7.2309,3.9539,9.4938;4.7684,1.7203,9.7502;3.6822,2.7568,5.5799;8.5413,3.1357,8.64;6.3209,2.4327,10.5906;3.6165,1.8053,11.0925;7.9126,4.6113,10.9916;2.4829,4.4859,7.5121;5.412,3.2508,8.5596;6.8593,5.453,8.5561;3.4816,1.9371,8.2697;5.1628,4.8826,6.6078;5.2384,.0365,9.4829;5.8327,5.1131,7.3373;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 37 37 -4.78763979 0.00148930 0.00100000 F 0.00052075 0.00066667 T 0.00148930 0.00052075 0.00601734 0.01000000 T 0.00235661 0.00666667 T Cartesian 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8973,3.5095,7.1518;7.2328,3.9525,9.4943;4.7677,1.7219,9.7499;3.6882,2.7531,5.5809;8.5412,3.1334,8.6383;6.321,2.4337,10.5899;3.6167,1.8063,11.0929;7.9172,4.608,10.9919;2.4781,4.4818,7.5064;5.4111,3.2543,8.5599;6.8617,5.453,8.5585;3.4801,1.9381,8.271;5.1591,4.8864,6.6093;5.2381,.0384,9.482;5.8302,5.1143,7.3387;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 38 38 CONVERGED -4.78764651 0.00087035 0.00100000 T 0.00031455 0.00066667 T 0.00087035 0.00031455 0.00996549 0.01000000 T 0.00359611 0.00666667 T NOSYM -3 Mo Mo W O O O O O O O O O O O H 97.90540600 97.90540600 183.95093200 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 5080.9111 6369.1036 10041.5240 1 NOSYM 298.15 44.836 34.140 50.110 129.086 0.889 0.889 35.423 37.200 2.981 2.981 48.064 54.026 1975.41 171.02 2243.73 1.192403 -25.344 6.122 40.427 55.894 62.843 108.683 155.148 172.161 191.259 196.765 210.000 213.766 232.487 272.507 288.053 300.142 303.823 309.207 314.629 317.846 326.343 356.982 431.985 496.428 570.684 606.189 628.445 670.029 696.637 762.102 818.411 832.408 835.454 856.689 874.633 883.663 901.380 1091.896 2842.631 Mo Mo W O O O O O O O O O O O H -0.024 0.049 0.009 -0.031 0.010 -0.034 0.026 -0.025 0.021 -0.056 -0.019 0.043 0.071 -0.158 0.280 0.080 -0.172 -0.036 0.047 -0.199 0.044 -0.328 0.191 0.020 0.004 0.106 -0.064 -0.218 0.341 0.330 0.299 -0.102 -0.353 0.038 0.050 -0.006 0.078 -0.104 -0.125 0.014 0.002 -0.204 0.143 -0.093 -0.184 -0.007 0.001 -0.012 0.014 -0.019 -0.010 -0.010 0.024 0.028 0.404 -0.133 -0.004 -0.204 -0.146 -0.223 -0.017 0.024 0.040 0.004 -0.172 0.048 0.287 -0.166 -0.072 -0.223 -0.187 -0.363 -0.211 0.264 0.238 0.065 0.056 0.093 -0.010 0.028 0.023 -0.115 0.175 0.164 0.101 0.079 -0.134 -0.089 0.125 0.148 -0.004 0.016 0.000 0.010 -0.008 -0.033 0.004 -0.015 0.010 0.234 -0.092 0.022 0.206 0.252 0.019 0.273 -0.350 -0.243 0.168 0.304 0.129 -0.245 -0.024 0.089 -0.130 -0.080 -0.230 0.044 -0.034 -0.018 -0.059 0.024 0.040 -0.075 0.115 0.097 -0.103 0.142 0.122 -0.398 -0.136 0.045 -0.069 0.106 0.110 0.027 0.001 -0.004 -0.031 0.030 0.014 -0.010 -0.012 0.011 -0.040 -0.222 0.113 -0.050 0.172 -0.149 0.024 -0.020 -0.028 0.155 -0.260 0.173 0.056 -0.059 0.015 0.181 0.295 -0.190 0.015 -0.072 -0.040 -0.207 0.078 0.166 -0.257 0.261 0.267 0.251 -0.268 -0.200 0.012 0.048 -0.301 0.095 -0.125 -0.108 -0.043 0.020 0.024 0.050 -0.041 0.016 -0.005 0.019 -0.025 0.119 -0.118 0.073 0.173 -0.131 0.292 -0.140 0.211 0.096 0.056 -0.207 0.051 -0.103 0.171 -0.008 -0.151 -0.061 -0.148 0.230 -0.296 -0.322 0.118 -0.147 -0.188 -0.211 0.186 0.216 -0.220 0.207 0.144 0.149 0.092 -0.163 -0.040 0.045 0.046 -0.219 -0.136 -0.054 0.161 -0.030 0.236 0.042 0.111 -0.101 -0.328 -0.149 -0.034 0.154 -0.006 0.199 0.145 -0.081 -0.085 0.107 0.222 -0.052 0.237 -0.063 0.216 -0.166 -0.051 -0.094 -0.159 0.166 0.073 0.092 -0.087 0.209 -0.097 -0.049 -0.039 -0.074 -0.236 -0.153 -0.026 0.099 -0.182 -0.140 -0.296 -0.135 0.117 -0.006 0.145 0.141 0.108 0.052 -0.177 -0.061 -0.115 0.195 -0.255 0.247 0.133 0.143 0.016 0.024 0.093 -0.268 0.081 -0.018 0.097 0.325 0.418 -0.178 0.060 -0.132 0.282 -0.204 0.141 0.075 -0.018 -0.058 -0.166 -0.083 -0.204 0.032 0.011 -0.001 -0.052 -0.068 -0.057 0.037 0.044 0.053 -0.076 0.011 0.082 0.033 -0.154 -0.058 0.113 0.090 -0.014 -0.081 0.083 -0.093 0.112 -0.421 -0.389 0.034 0.093 0.006 0.019 0.254 0.379 0.019 0.132 0.309 -0.168 -0.005 0.125 -0.122 -0.036 -0.041 -0.004 -0.272 -0.189 -0.123 -0.038 0.029 0.068 0.049 -0.030 0.017 -0.006 -0.093 0.179 0.073 -0.031 0.070 -0.118 0.068 0.008 0.074 0.178 0.014 0.031 -0.147 0.008 -0.040 -0.084 0.080 -0.051 -0.026 0.041 -0.150 0.095 0.069 -0.225 0.049 -0.242 0.246 -0.048 0.037 -0.090 0.269 -0.381 0.060 -0.047 -0.068 0.354 0.186 -0.020 -0.038 0.102 0.025 0.017 -0.036 -0.100 -0.181 -0.272 0.343 0.053 -0.084 -0.187 -0.059 0.065 -0.148 0.082 -0.056 0.055 -0.033 -0.060 0.078 -0.064 0.401 -0.312 0.202 0.182 0.001 0.077 0.011 -0.004 0.106 -0.158 0.202 0.209 0.383 -0.196 -0.046 0.108 -0.226 -0.105 -0.041 0.076 -0.298 -0.191 -0.033 0.020 -0.027 -0.059 0.020 -0.000 0.051 0.122 -0.023 0.157 -0.033 -0.079 0.183 0.037 -0.104 -0.063 -0.017 0.125 0.050 0.011 -0.007 0.044 -0.053 0.235 -0.234 -0.263 -0.207 0.032 0.053 -0.110 0.026 0.044 -0.069 0.081 0.248 0.176 -0.086 0.088 -0.132 0.187 0.111 -0.111 -0.061 0.161 0.070 -0.089 -0.050 0.091 0.039 -0.073 0.077 0.098 -0.507 -0.072 -0.425 -0.029 0.037 0.054 -0.035 -0.027 0.110 0.020 -0.053 -0.022 0.042 0.030 0.009 0.160 0.006 0.069 0.119 0.166 -0.079 0.020 -0.068 0.169 -0.476 0.036 -0.433 0.037 0.275 -0.186 -0.030 0.082 -0.087 0.040 -0.070 0.118 -0.215 -0.120 -0.032 0.025 0.010 -0.054 0.103 -0.174 0.152 -0.176 0.016 -0.289 0.079 -0.128 0.194 0.083 0.121 -0.117 0.012 -0.040 0.047 0.017 -0.009 0.044 -0.404 -0.444 0.221 0.011 0.044 -0.038 0.044 -0.075 0.067 -0.183 -0.130 -0.115 0.096 0.059 -0.021 -0.073 -0.196 0.065 0.065 0.072 0.022 -0.172 -0.095 0.017 0.195 0.103 -0.011 -0.192 0.299 -0.220 -0.155 -0.042 -0.054 -0.095 0.187 -0.251 -0.028 0.107 0.039 0.004 0.002 0.002 0.009 0.003 0.011 0.217 0.189 -0.002 0.004 -0.036 0.035 -0.046 0.059 0.037 0.052 -0.066 0.054 0.017 -0.065 0.032 -0.393 -0.416 0.084 0.088 -0.052 -0.104 -0.075 -0.023 0.006 0.072 0.022 -0.016 0.239 -0.277 -0.441 -0.140 -0.028 -0.039 0.086 -0.110 -0.374 -0.034 -0.047 0.026 0.004 -0.012 0.017 0.026 0.027 0.010 0.327 0.062 -0.076 -0.003 -0.059 0.045 0.064 -0.074 -0.070 -0.079 -0.216 -0.079 0.020 -0.034 0.027 0.179 0.239 0.120 -0.044 0.069 -0.080 -0.132 -0.086 0.010 -0.053 -0.011 0.008 -0.290 0.172 -0.409 -0.089 -0.014 0.157 -0.301 0.167 -0.468 -0.003 -0.012 -0.020 0.012 -0.026 -0.088 0.035 -0.041 -0.009 0.046 -0.045 -0.019 0.265 -0.063 0.293 -0.316 0.410 0.249 0.196 0.206 0.088 0.018 -0.097 -0.088 0.084 0.072 0.076 -0.163 0.180 0.158 -0.246 0.090 0.195 0.016 0.004 0.007 -0.066 0.060 -0.019 -0.277 -0.123 -0.176 -0.168 0.135 0.045 0.012 0.007 0.001 -0.036 0.011 0.045 -0.017 -0.068 0.047 0.091 0.076 -0.039 0.007 0.238 -0.071 -0.069 -0.012 0.047 -0.054 0.514 -0.002 0.128 -0.163 0.058 0.036 0.028 0.021 -0.025 -0.057 0.022 0.091 -0.165 -0.258 -0.025 0.025 0.046 -0.153 0.108 -0.258 0.319 0.074 -0.371 -0.062 0.070 -0.352 0.026 -0.036 -0.021 -0.011 -0.074 0.068 0.041 0.007 -0.055 -0.015 0.092 -0.090 -0.043 0.363 -0.407 -0.187 0.193 0.255 0.083 -0.089 -0.050 -0.139 0.066 0.083 0.013 -0.135 0.123 -0.083 0.153 0.133 0.244 -0.184 -0.174 -0.223 0.233 0.220 -0.012 0.015 0.009 -0.204 -0.117 0.239 0.070 -0.064 -0.042 0.016 -0.005 -0.075 0.019 0.021 -0.042 0.006 -0.032 -0.001 0.034 0.045 -0.125 0.049 -0.182 0.188 0.105 -0.116 -0.122 -0.243 0.133 -0.226 0.025 0.033 -0.067 -0.028 -0.219 0.281 -0.114 0.094 0.104 -0.111 0.124 0.155 -0.331 0.393 0.360 0.072 -0.033 0.037 0.266 0.001 0.137 -0.059 0.076 0.129 0.035 -0.032 0.052 0.165 0.003 -0.005 -0.021 -0.036 0.011 -0.126 0.156 -0.000 -0.196 -0.309 -0.341 -0.055 0.105 -0.014 -0.026 0.167 -0.003 -0.464 0.318 0.156 -0.005 -0.026 -0.195 0.025 0.031 0.028 -0.087 0.057 0.274 -0.010 -0.019 0.039 -0.092 0.108 -0.204 0.057 0.002 -0.140 -0.128 0.091 -0.231 0.146 -0.081 0.149 -0.065 0.008 -0.030 -0.003 0.025 -0.039 -0.414 0.391 0.026 0.107 0.035 0.224 0.027 -0.061 0.014 -0.022 -0.069 -0.060 0.189 -0.159 -0.076 -0.032 -0.174 -0.490 0.031 0.076 0.088 -0.112 -0.009 -0.065 -0.124 -0.004 0.137 -0.091 0.124 -0.167 -0.017 0.000 0.106 -0.048 0.139 -0.229 0.015 0.015 -0.018 0.107 0.114 0.010 0.007 0.003 -0.000 -0.020 0.009 -0.031 -0.099 -0.135 -0.032 0.037 0.157 -0.099 -0.061 -0.063 -0.044 -0.093 -0.370 0.314 0.001 0.011 -0.003 -0.045 -0.024 0.090 -0.462 -0.275 -0.439 -0.012 0.004 0.044 0.001 -0.094 0.217 -0.082 -0.033 0.011 0.060 -0.120 0.280 0.034 0.028 -0.003 -0.054 -0.068 0.039 0.054 -0.006 0.062 -0.063 0.038 -0.006 0.006 0.052 0.004 0.089 0.454 -0.563 -0.153 -0.018 -0.128 -0.027 -0.003 0.004 -0.013 -0.017 -0.054 -0.358 0.027 -0.294 0.144 -0.009 0.045 -0.117 -0.255 0.132 0.121 0.058 0.036 -0.126 -0.017 -0.115 0.094 0.003 0.085 0.024 0.052 -0.025 0.039 0.046 -0.022 0.037 0.019 0.013 -0.023 -0.055 0.054 -0.006 -0.013 0.008 0.010 -0.195 0.298 0.028 -0.008 -0.005 -0.053 -0.029 -0.016 -0.018 -0.052 0.027 -0.305 -0.292 0.044 0.010 -0.010 0.013 -0.600 -0.369 -0.228 0.144 0.178 -0.064 -0.010 0.013 0.010 0.130 0.191 -0.086 -0.028 -0.087 0.063 0.005 0.019 -0.002 0.026 -0.004 0.031 -0.047 -0.061 0.001 -0.014 0.015 0.005 -0.365 -0.107 -0.261 0.057 0.008 0.037 0.032 0.034 -0.015 -0.047 -0.029 0.020 -0.044 0.095 -0.117 -0.079 -0.210 0.013 -0.051 0.399 -0.448 0.342 0.307 -0.002 0.041 0.009 0.038 0.320 -0.014 0.031 -0.016 0.004 -0.013 0.024 0.021 -0.005 0.002 -0.005 0.008 -0.003 0.013 -0.016 -0.013 0.003 -0.004 -0.203 -0.307 0.192 -0.016 0.039 0.002 -0.002 -0.000 -0.015 0.010 0.012 -0.010 0.042 0.498 -0.494 -0.089 -0.095 -0.022 0.015 -0.298 0.318 0.163 0.057 0.083 0.017 -0.012 -0.032 0.097 -0.161 0.219 0.101 0.068 0.004 0.011 0.002 0.004 0.034 0.007 0.027 -0.017 -0.004 -0.024 -0.012 0.014 0.000 -0.345 -0.155 -0.173 0.007 0.008 0.020 0.013 0.033 -0.028 -0.034 0.001 -0.008 0.001 0.111 -0.103 0.019 -0.031 0.075 -0.221 0.036 -0.236 -0.489 -0.487 0.126 0.016 -0.014 0.004 -0.237 -0.288 -0.193 0.031 0.002 0.021 0.027 0.047 -0.013 0.010 0.032 -0.027 -0.017 0.023 -0.029 -0.012 0.008 0.016 -0.166 -0.208 0.089 -0.037 -0.014 0.072 -0.045 -0.024 -0.062 -0.003 0.008 -0.025 -0.638 -0.373 -0.146 0.059 -0.130 0.104 0.437 0.167 0.224 -0.065 -0.045 0.013 0.017 -0.078 0.012 -0.002 -0.097 -0.100 -0.043 0.021 -0.049 -0.005 0.009 -0.011 0.033 0.045 -0.018 0.034 0.028 0.061 -0.015 0.015 0.006 -0.500 -0.152 -0.362 -0.101 -0.016 0.110 0.042 0.045 -0.000 0.060 -0.018 0.002 0.257 -0.198 0.432 0.019 -0.087 0.057 0.021 -0.300 0.325 0.083 0.105 -0.051 0.015 -0.132 -0.010 -0.033 0.099 0.054 -0.001 0.013 -0.010 -0.071 0.093 -0.085 -0.011 -0.008 -0.004 0.007 0.006 0.022 0.100 -0.064 -0.035 0.171 0.094 0.044 0.009 0.002 -0.015 0.087 0.057 0.164 0.032 -0.024 -0.001 0.080 0.038 0.034 0.139 -0.611 0.380 -0.029 -0.031 0.006 -0.032 -0.022 0.041 -0.006 0.027 -0.000 0.202 -0.504 -0.190 0.005 -0.009 -0.010 0.001 -0.016 -0.030 -0.000 0.001 0.001 0.002 0.028 0.067 -0.053 0.033 0.036 -0.006 -0.008 0.008 0.006 -0.000 -0.006 0.064 0.066 0.146 -0.027 0.020 0.003 -0.021 -0.001 -0.018 0.012 -0.013 -0.007 0.002 0.010 -0.009 0.020 -0.028 -0.010 0.002 -0.005 -0.001 -0.633 0.636 0.386 0.009 -0.013 -0.016 -0.016 0.039 0.050 0.001 -0.002 -0.001 0.004 0.037 0.085 0.159 -0.101 -0.112 0.007 0.004 -0.007 -0.015 0.001 0.017 -0.087 -0.092 -0.202 -0.056 0.040 0.012 0.021 0.011 -0.003 0.027 -0.064 0.008 -0.004 0.008 -0.010 0.018 -0.023 -0.013 -0.002 0.005 0.001 -0.629 0.557 0.405 -0.001 0.001 -0.000 -0.004 0.007 0.008 -0.060 0.064 0.059 -0.000 -0.001 -0.003 0.029 -0.019 -0.020 0.004 -0.013 -0.018 0.470 -0.051 -0.548 -0.012 -0.014 -0.029 0.004 -0.003 -0.001 0.020 -0.026 -0.003 0.002 -0.010 0.004 0.012 -0.013 0.001 0.001 0.001 -0.002 0.192 -0.640 -0.115 -0.015 -0.002 0.014 0.049 -0.065 -0.068 0.012 -0.007 -0.008 -0.001 0.000 -0.000 0.036 0.153 0.301 -0.076 0.048 0.052 0.009 0.007 0.000 0.004 -0.000 -0.004 -0.009 -0.006 -0.016 -0.323 0.225 0.092 -0.003 0.009 0.016 -0.009 0.009 0.014 -0.003 -0.001 0.018 -0.021 0.034 0.014 0.001 -0.006 -0.001 0.516 -0.591 -0.285 0.001 0.008 0.017 0.082 -0.000 -0.009 -0.004 0.005 -0.006 -0.018 -0.054 -0.108 -0.444 0.271 0.282 0.099 0.081 0.007 -0.069 0.002 0.080 -0.171 -0.146 -0.343 -0.011 0.006 -0.003 0.089 0.046 0.023 0.057 -0.197 0.125 -0.018 -0.002 -0.019 0.010 -0.013 -0.023 0.032 -0.118 -0.017 -0.411 0.313 0.283 0.072 -0.003 0.055 -0.006 0.007 -0.007 -0.008 -0.017 0.008 -0.081 -0.230 -0.497 0.017 -0.011 -0.010 -0.071 -0.038 -0.029 0.181 -0.006 -0.212 0.011 0.010 0.020 -0.427 0.285 0.090 0.044 -0.057 0.095 0.018 -0.035 0.024 0.032 -0.092 0.122 0.042 0.031 -0.031 -0.076 0.288 0.041 -0.128 0.417 0.041 -0.043 0.013 -0.039 0.034 0.007 0.004 -0.012 -0.040 0.027 0.042 0.123 0.264 -0.130 0.077 0.080 -0.110 -0.048 -0.059 0.351 -0.013 -0.411 -0.060 -0.053 -0.130 0.243 -0.163 -0.053 -0.028 -0.059 0.039 0.009 -0.044 0.025 0.059 -0.001 0.059 -0.022 -0.020 0.003 -0.146 0.552 0.079 -0.157 -0.224 0.178 -0.006 -0.003 -0.005 0.002 0.001 0.002 -0.001 -0.001 0.000 0.001 0.009 0.014 -0.003 0.002 0.002 -0.000 0.001 -0.002 0.004 -0.001 -0.005 -0.003 -0.003 -0.008 0.006 -0.003 -0.002 0.003 0.007 -0.005 -0.006 -0.015 0.008 0.005 -0.001 0.006 0.001 -0.026 0.040 -0.002 0.006 0.001 0.382 0.727 -0.568 0.001 0.001 -0.000 0.000 -0.001 0.001 -0.000 -0.000 -0.000 -0.001 -0.001 -0.001 -0.001 0.001 0.001 0.002 0.001 -0.000 0.000 0.000 0.000 -0.001 -0.000 -0.002 -0.002 0.001 0.001 0.002 -0.000 0.002 -0.005 0.004 -0.008 0.001 -0.002 0.002 0.043 0.013 0.049 0.000 -0.000 0.000 -0.671 -0.230 -0.702 -25.344311 6.122214 40.427180 55.894421 62.843411 108.682632 155.148468 172.160999 191.258947 196.765064 210.000398 213.765700 232.486515 272.506776 288.053430 300.141699 303.823311 309.206788 314.629289 317.845966 326.343486 356.982343 431.985163 496.428377 570.683976 606.188689 628.445058 670.028655 696.637151 762.101831 818.410604 832.408234 835.454199 856.689100 874.632647 883.663437 901.380054 1091.896276 2842.631452 317.385638 0.000000 96.029632 77.725724 21.055751 53.338701 21.832956 38.296300 25.199499 299.901799 394.554293 1248.338937 489.657962 164.736389 393.222671 157.476955 162.750883 139.802624 131.149491 125.233528 38.410222 1858.431137 1690.724521 2737.513093 4366.900941 485.402157 4564.090708 3090.064829 4206.443464 4234.626010 1408.184981 1176.739558 2672.404487 3358.335079 845.787821 1097.195310 597.318158 824.791663 3590.572992 -2.016257 0.000000 0.973098 1.088958 0.331672 1.453050 0.849059 1.652607 1.208069 14.791259 20.768492 66.888061 28.534394 11.252394 28.391587 11.847355 12.394315 10.835337 10.342936 9.977354 3.141954 166.291970 183.071084 340.636258 624.664879 73.754343 718.951597 518.966157 734.513458 808.921048 288.874380 245.524475 559.632475 721.149551 185.423674 243.023851 134.955855 225.737503 2558.364305 -25.344 34.671 0.018 -0.039 0.007 1.825 0.00100026 21.987923 1.000000 298.150000 5080.9111 6369.1036 10041.5240 1 NOSYM 298.15 44.836 34.140 55.653 134.629 0.889 0.889 36.017 37.794 2.981 2.981 50.047 56.008 551.7134 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;14;3/rA:15nMoMoWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.8973,3.5095,7.1518;7.2328,3.9525,9.4943;4.7677,1.7219,9.7499;3.6882,2.7531,5.5809;8.5412,3.1334,8.6383;6.321,2.4337,10.5899;3.6167,1.8063,11.0929;7.9172,4.608,10.9919;2.4781,4.4818,7.5064;5.4111,3.2543,8.5599;6.8617,5.453,8.5585;3.4801,1.9381,8.271;5.1591,4.8864,6.6093;5.2381,.0384,9.482;5.8302,5.1143,7.3387;/R:/0/N:1,2,13,4,9,5,8,11,7,14,12,6,10,3/E:(4,5)(6,7,8)(9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,13.3 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.624 -6.419 -6.319 -6.288 -6.278 -6.088 -6.059 -5.954 -5.887 -5.761 -2.365 -2.162 -1.845 -1.731 -1.472 -1.033 -0.851 -0.540 -0.418 -0.090 A A A A A A A A A A A A A A A A A A A A 0.00000000022051 0.00010050940156 0.00007697107890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 42 74 8 8 8 8 8 8 8 8 8 8 8 1 3.897342 3.509516 7.151829 7.232815 3.952546 9.494341 4.767652 1.721930 9.749876 3.688235 2.753086 5.580904 8.541171 3.133417 8.638338 6.320978 2.433673 10.589948 3.616711 1.806281 11.092938 7.917170 4.608031 10.991888 2.478080 4.481847 7.506383 5.411066 3.254329 8.559898 6.861676 5.452965 8.558526 3.480149 1.938091 8.270990 5.159071 4.886401 6.609292 5.238098 0.038417 9.482024 5.830183 5.114266 7.338720 1 3 -3 3.897342 3.509516 7.151829 Rho 0.1240651E+06 3,-3 2 3 -3 7.232815 3.952546 9.494341 Rho 0.1240650E+06 3,-3 3 3 -3 4.767652 1.721930 9.749876 Rho 0.4361416E+07 3,-3 4 3 -3 3.688235 2.753086 5.580904 Rho 0.3193447E+03 3,-3 5 3 -3 8.541171 3.133417 8.638338 Rho 0.3192936E+03 3,-3 6 3 -3 6.320978 2.433673 10.589948 Rho 0.3189966E+03 3,-3 7 3 -3 3.616711 1.806281 11.092938 Rho 0.3191976E+03 3,-3 8 3 -3 7.917170 4.608031 10.991888 Rho 0.3192804E+03 3,-3 9 3 -3 2.478080 4.481847 7.506383 Rho 0.3193350E+03 3,-3 10 3 -3 5.411066 3.254329 8.559898 Rho 0.3188893E+03 3,-3 11 3 -3 6.861676 5.452965 8.558526 Rho 0.3191847E+03 3,-3 12 3 -3 3.480149 1.938091 8.270990 Rho 0.3189904E+03 3,-3 13 3 -3 5.159071 4.886401 6.609292 Rho 0.3187760E+03 3,-3 14 3 -3 5.238098 0.038417 9.482024 Rho 0.3192024E+03 3,-3 15 3 -3 5.830183 5.114266 7.338720 Rho 0.4230797E+00 3,-3 16 3 -1 6.741275 3.160133 10.054790 Rho 0.9708500E-01 |GRAD(Rho)| 0.2123914E-15 GRAD(Rho)x 0.4583295E-16 GRAD(Rho)y 0.2062051E-15 GRAD(Rho)z 0.2211095E-16 Laplacian 0.3651891E+00 (-1/4)Del**2(Rho)) -0.9129729E-01 Diamond 0.4323733E+00 Metallicity 0.3869743E+01 Ellipticity 0.6138750E-01 Gb(Abramov) 0.1197477E+00 Vb(Abramov) -0.1481981E+00 Hb(Abramov) -0.2845041E-01 Ex_ueg -0.3295499E-01 Ec_ueg -0.5148812E-02 Delta_ex -0.3523998E-01 Delta_ec 0.1006243E-01 Delta_et -0.1240397E+00 Pxc 0.6400504E+01 Qxc -0.3502133E+01 3,-1 17 3 -1 3.696171 2.686790 7.750431 Rho 0.1272577E+00 |GRAD(Rho)| 0.5626533E-15 GRAD(Rho)x -0.8373429E-16 GRAD(Rho)y -0.4531694E-15 GRAD(Rho)z 0.3228076E-15 Laplacian 0.4647362E+00 (-1/4)Del**2(Rho)) -0.1161840E+00 Diamond 0.7770155E+00 Metallicity 0.4773973E+01 Ellipticity 0.7800338E-01 Gb(Abramov) 0.1698993E+00 Vb(Abramov) -0.2236145E+00 Hb(Abramov) -0.5371524E-01 Ex_ueg -0.4727487E-01 Ec_ueg -0.7003995E-02 Delta_ex -0.4800277E-01 Delta_ec 0.1236108E-01 Delta_et -0.1606334E+00 Pxc 0.6749701E+01 Qxc -0.3883380E+01 3,-1 18 3 -1 3.788109 3.103679 6.312652 Rho 0.2169445E+00 |GRAD(Rho)| 0.4440324E-15 GRAD(Rho)x 0.1002751E-15 GRAD(Rho)y 0.5177065E-16 GRAD(Rho)z 0.4294525E-15 Laplacian 0.7876785E+00 (-1/4)Del**2(Rho)) -0.1969196E+00 Diamond 0.2482046E+01 Metallicity 0.6852442E+01 Ellipticity 0.3153604E-01 Gb(Abramov) 0.3561764E+00 Vb(Abramov) -0.5154333E+00 Hb(Abramov) -0.1592568E+00 Ex_ueg -0.9627569E-01 Ec_ueg -0.1285993E-01 Delta_ex -0.9279558E-01 Delta_ec 0.1808032E-01 Delta_et -0.2498854E+00 Pxc 0.7486484E+01 Qxc -0.5132407E+01 3,-1 19 3 -1 5.022419 0.812657 9.604351 Rho 0.2251458E+00 |GRAD(Rho)| 0.9220244E-14 GRAD(Rho)x 0.5567107E-14 GRAD(Rho)y -0.3365364E-15 GRAD(Rho)z -0.7342136E-14 Laplacian 0.8181930E+00 (-1/4)Del**2(Rho)) -0.2045482E+00 Diamond 0.2685374E+01 Metallicity 0.7017739E+01 Ellipticity 0.1828674E-01 Gb(Abramov) 0.3756099E+00 Vb(Abramov) -0.5466715E+00 Hb(Abramov) -0.1710616E+00 Ex_ueg -0.1011588E+00 Ec_ueg -0.1341833E-01 Delta_ex -0.9725794E-01 Delta_ec 0.1847501E-01 Delta_et -0.2554616E+00 Pxc 0.7538848E+01 Qxc -0.5264297E+01 3,-1 20 3 -1 5.597525 2.111383 10.183642 Rho 0.1612250E+00 |GRAD(Rho)| 0.6124730E-13 GRAD(Rho)x -0.5465512E-13 GRAD(Rho)y -0.1049119E-13 GRAD(Rho)z 0.2557312E-13 Laplacian 0.5860599E+00 (-1/4)Del**2(Rho)) -0.1465150E+00 Diamond 0.1324692E+01 Metallicity 0.5615545E+01 Ellipticity 0.7859278E-01 Gb(Abramov) 0.2348035E+00 Vb(Abramov) -0.3230921E+00 Hb(Abramov) -0.8828857E-01 Ex_ueg -0.6480795E-01 Ec_ueg -0.9165906E-02 Delta_ex -0.6433619E-01 Delta_ec 0.1507940E-01 Delta_et -0.2038891E+00 Pxc 0.7070545E+01 Qxc -0.4266495E+01 3,-1 21 3 +1 6.103671 3.060279 9.535626 Rho 0.4008908E-01 |GRAD(Rho)| 0.9915837E-16 GRAD(Rho)x 0.8836403E-16 GRAD(Rho)y 0.1887547E-17 GRAD(Rho)z 0.4495128E-16 Laplacian 0.1649213E+00 (-1/4)Del**2(Rho)) -0.4123033E-01 Diamond 0.3017442E-01 Metallicity 0.1962065E+01 Ellipticity -0.2042982E+01 Gb(Abramov) 0.4096965E-01 Vb(Abramov) -0.4070896E-01 Hb(Abramov) 0.2606819E-03 Ex_ueg -0.1013335E-01 Ec_ueg -0.1874845E-02 Delta_ex -0.1100984E-01 Delta_ec 0.1642747E-02 Delta_et -0.1595453E-01 Pxc 0.5404903E+01 Qxc -0.6702091E+01 3,+1 22 3 +1 5.850001 4.450061 8.005427 Rho 0.1626632E-01 |GRAD(Rho)| 0.3598388E-16 GRAD(Rho)x 0.3159433E-17 GRAD(Rho)y 0.3583288E-16 GRAD(Rho)z -0.9283481E-18 Laplacian 0.7305500E-01 (-1/4)Del**2(Rho)) -0.1826375E-01 Diamond 0.4745032E-02 Metallicity 0.9850207E+00 Ellipticity -0.1582021E+01 Gb(Abramov) 0.1517420E-01 Vb(Abramov) -0.1208464E-01 Hb(Abramov) 0.3089555E-02 Ex_ueg -0.3043949E-02 Ec_ueg -0.6599334E-03 Delta_ex -0.3952010E-02 Delta_ec 0.1050781E-02 Delta_et -0.8413933E-02 Pxc 0.4612510E+01 Qxc -0.3761021E+01 3,+1 23 3 -1 6.162236 5.212986 7.735043 Rho 0.5399457E-01 |GRAD(Rho)| 0.2200302E-15 GRAD(Rho)x 0.1456793E-15 GRAD(Rho)y -0.1194396E-16 GRAD(Rho)z 0.1644633E-15 Laplacian 0.1324963E+00 (-1/4)Del**2(Rho)) -0.3312408E-01 Diamond 0.1223401E+00 Metallicity 0.4011679E+01 Ellipticity 0.1284726E-01 Gb(Abramov) 0.4422991E-01 Vb(Abramov) -0.5533575E-01 Hb(Abramov) -0.1110584E-01 Ex_ueg -0.1507250E-01 Ec_ueg -0.2636840E-02 Delta_ex -0.1297841E-01 Delta_ec 0.7263915E-02 Delta_et -0.7931143E-01 Pxc 0.5716120E+01 Qxc -0.1786696E+01 3,-1 24 3 -1 4.093916 1.849338 8.962842 Rho 0.1350730E+00 |GRAD(Rho)| 0.1416641E-15 GRAD(Rho)x -0.9896055E-16 GRAD(Rho)y -0.2132829E-17 GRAD(Rho)z -0.1013458E-15 Laplacian 0.5010815E+00 (-1/4)Del**2(Rho)) -0.1252704E+00 Diamond 0.9107634E+00 Metallicity 0.4890115E+01 Ellipticity 0.7646743E-01 Gb(Abramov) 0.1856114E+00 Vb(Abramov) -0.2459523E+00 Hb(Abramov) -0.6034098E-01 Ex_ueg -0.5118506E-01 Ec_ueg -0.7494933E-02 Delta_ex -0.5262916E-01 Delta_ec 0.1336013E-01 Delta_et -0.1757387E+00 Pxc 0.6829289E+01 Qxc -0.3939269E+01 3,-1 25 3 +1 4.407010 2.695831 8.313196 Rho 0.4514926E-01 |GRAD(Rho)| 0.6631709E-16 GRAD(Rho)x -0.5704102E-16 GRAD(Rho)y -0.2489640E-16 GRAD(Rho)z -0.2290082E-16 Laplacian 0.1921937E+00 (-1/4)Del**2(Rho)) -0.4804843E-01 Diamond 0.4903315E-01 Metallicity 0.2052540E+01 Ellipticity -0.3492931E+01 Gb(Abramov) 0.4846917E-01 Vb(Abramov) -0.4888992E-01 Hb(Abramov) -0.4207435E-03 Ex_ueg -0.1187369E-01 Ec_ueg -0.2148551E-02 Delta_ex -0.1365349E-01 Delta_ec 0.2576768E-02 Delta_et -0.2581503E-01 Pxc 0.5526373E+01 Qxc -0.5298688E+01 3,+1 26 3 -1 4.691233 3.382248 7.883639 Rho 0.9787135E-01 |GRAD(Rho)| 0.1187129E-15 GRAD(Rho)x 0.5271933E-17 GRAD(Rho)y -0.8608311E-16 GRAD(Rho)z -0.8157605E-16 Laplacian 0.3578186E+00 (-1/4)Del**2(Rho)) -0.8945465E-01 Diamond 0.4284641E+00 Metallicity 0.4002914E+01 Ellipticity 0.8420834E-01 Gb(Abramov) 0.1193163E+00 Vb(Abramov) -0.1491780E+00 Hb(Abramov) -0.2986166E-01 Ex_ueg -0.3331137E-01 Ec_ueg -0.5196288E-02 Delta_ex -0.3460557E-01 Delta_ec 0.9862950E-02 Delta_et -0.1218012E+00 Pxc 0.6410610E+01 Qxc -0.3508643E+01 3,-1 27 3 -1 6.283647 3.595039 9.007238 Rho 0.7876074E-01 |GRAD(Rho)| 0.3364934E-15 GRAD(Rho)x -0.3238139E-15 GRAD(Rho)y -0.5992843E-16 GRAD(Rho)z -0.6914415E-16 Laplacian 0.3095028E+00 (-1/4)Del**2(Rho)) -0.7737571E-01 Diamond 0.2833766E+00 Metallicity 0.3222045E+01 Ellipticity 0.4672131E-01 Gb(Abramov) 0.9313514E-01 Vb(Abramov) -0.1088946E+00 Hb(Abramov) -0.1575943E-01 Ex_ueg -0.2493435E-01 Ec_ueg -0.4057572E-02 Delta_ex -0.2843792E-01 Delta_ec 0.8869004E-02 Delta_et -0.1045580E+00 Pxc 0.6145142E+01 Qxc -0.3206439E+01 3,-1 28 3 -1 7.932781 3.515788 9.037113 Rho 0.2123016E+00 |GRAD(Rho)| 0.3486642E-15 GRAD(Rho)x -0.1909822E-15 GRAD(Rho)y 0.1436568E-16 GRAD(Rho)z -0.2913522E-15 Laplacian 0.7542143E+00 (-1/4)Del**2(Rho)) -0.1885536E+00 Diamond 0.2324672E+01 Metallicity 0.6903043E+01 Ellipticity 0.7546702E-02 Gb(Abramov) 0.3426346E+00 Vb(Abramov) -0.4967157E+00 Hb(Abramov) -0.1540811E+00 Ex_ueg -0.9353830E-01 Ec_ueg -0.1254546E-01 Delta_ex -0.8841687E-01 Delta_ec 0.1751957E-01 Delta_et -0.2421704E+00 Pxc 0.7455950E+01 Qxc -0.5046748E+01 3,-1 29 3 -1 7.593572 4.301010 10.296306 Rho 0.2081557E+00 |GRAD(Rho)| 0.9671032E-15 GRAD(Rho)x -0.4131352E-15 GRAD(Rho)y -0.7118329E-15 GRAD(Rho)z -0.5078403E-15 Laplacian 0.7663653E+00 (-1/4)Del**2(Rho)) -0.1915913E+00 Diamond 0.2291932E+01 Metallicity 0.6573923E+01 Ellipticity 0.1617611E-01 Gb(Abramov) 0.3376453E+00 Vb(Abramov) -0.4836993E+00 Hb(Abramov) -0.1460540E+00 Ex_ueg -0.9111073E-01 Ec_ueg -0.1226565E-01 Delta_ex -0.8929248E-01 Delta_ec 0.1772904E-01 Delta_et -0.2440963E+00 Pxc 0.7428119E+01 Qxc -0.5036509E+01 3,-1 30 3 -1 3.138793 4.029725 7.342537 Rho 0.2172060E+00 |GRAD(Rho)| 0.2380173E-15 GRAD(Rho)x -0.1318932E-15 GRAD(Rho)y 0.6857579E-16 GRAD(Rho)z -0.1858865E-15 Laplacian 0.7715800E+00 (-1/4)Del**2(Rho)) -0.1928950E+00 Diamond 0.2444501E+01 Metallicity 0.7009472E+01 Ellipticity 0.1948336E-01 Gb(Abramov) 0.3539454E+00 Vb(Abramov) -0.5149957E+00 Hb(Abramov) -0.1610504E+00 Ex_ueg -0.9643046E-01 Ec_ueg -0.1287768E-01 Delta_ex -0.9098600E-01 Delta_ec 0.1780963E-01 Delta_et -0.2465664E+00 Pxc 0.7488185E+01 Qxc -0.5108810E+01 3,-1 31 3 -1 5.679420 5.062139 7.177039 Rho 0.2989293E+00 |GRAD(Rho)| 0.1159409E-14 GRAD(Rho)x 0.9661395E-15 GRAD(Rho)y 0.3321369E-15 GRAD(Rho)z 0.5481675E-15 Laplacian -0.1450961E+01 (-1/4)Del**2(Rho)) 0.3627402E+00 Diamond 0.4920112E+01 Metallicity -0.6347046E+01 Ellipticity 0.8028553E-02 Gb(Abramov) 0.1418946E+00 Vb(Abramov) -0.6465294E+00 Hb(Abramov) -0.5046348E+00 Ex_ueg -0.1476193E+00 Ec_ueg -0.1860789E-01 Delta_ex 0.1396845E+00 Delta_ec 0.5239159E-01 Delta_et -0.1203166E+01 Pxc 0.7933153E+01 Qxc 0.2666162E+01 3,-1 32 3 -1 7.025849 4.747652 8.993333 Rho 0.1917385E+00 |GRAD(Rho)| 0.2015946E-13 GRAD(Rho)x 0.5820241E-14 GRAD(Rho)y -0.1596528E-13 GRAD(Rho)z 0.1084611E-13 Laplacian 0.6933825E+00 (-1/4)Del**2(Rho)) -0.1733456E+00 Diamond 0.1889002E+01 Metallicity 0.6336105E+01 Ellipticity 0.2200048E-01 Gb(Abramov) 0.2986198E+00 Vb(Abramov) -0.4238939E+00 Hb(Abramov) -0.1252741E+00 Ex_ueg -0.8165774E-01 Ec_ueg -0.1116706E-01 Delta_ex -0.7918597E-01 Delta_ec 0.1653757E-01 Delta_et -0.2266143E+00 Pxc 0.7312374E+01 Qxc -0.4788248E+01 3,-1 33 3 -1 5.101690 2.526535 9.122581 Rho 0.1162501E+00 |GRAD(Rho)| 0.1839744E-11 GRAD(Rho)x -0.9952350E-12 GRAD(Rho)y 0.3400687E-12 GRAD(Rho)z -0.1509477E-11 Laplacian 0.4191756E+00 (-1/4)Del**2(Rho)) -0.1047939E+00 Diamond 0.6300984E+00 Metallicity 0.4552043E+01 Ellipticity 0.1103819E+00 Gb(Abramov) 0.1493670E+00 Vb(Abramov) -0.1939401E+00 Hb(Abramov) -0.4457308E-01 Ex_ueg -0.4190280E-01 Ec_ueg -0.6319532E-02 Delta_ex -0.4239333E-01 Delta_ec 0.1142469E-01 Delta_et -0.1462088E+00 Pxc 0.6630680E+01 Qxc -0.3710678E+01 3,-1 34 3 -1 4.576522 4.229850 6.892245 Rho 0.1367716E+00 |GRAD(Rho)| 0.1344794E-15 GRAD(Rho)x 0.5118790E-16 GRAD(Rho)y -0.8561131E-16 GRAD(Rho)z 0.9019546E-16 Laplacian 0.4953354E+00 (-1/4)Del**2(Rho)) -0.1238338E+00 Diamond 0.9160941E+00 Metallicity 0.5050959E+01 Ellipticity 0.1182549E+00 Gb(Abramov) 0.1868025E+00 Vb(Abramov) -0.2497711E+00 Hb(Abramov) -0.6296865E-01 Ex_ueg -0.5204508E-01 Ec_ueg -0.7602162E-02 Delta_ex -0.5220704E-01 Delta_ec 0.1321089E-01 Delta_et -0.1742099E+00 Pxc 0.6846089E+01 Qxc -0.3951820E+01 3,-1 35 3 -1 4.145719 1.769533 10.474882 Rho 0.2237997E+00 |GRAD(Rho)| 0.8110945E-15 GRAD(Rho)x 0.6201636E-15 GRAD(Rho)y -0.9860480E-16 GRAD(Rho)z -0.5133697E-15 Laplacian 0.8186568E+00 (-1/4)Del**2(Rho)) -0.2046642E+00 Diamond 0.2664565E+01 Metallicity 0.6944013E+01 Ellipticity 0.2129695E-01 Gb(Abramov) 0.3733079E+00 Vb(Abramov) -0.5419516E+00 Hb(Abramov) -0.1686437E+00 Ex_ueg -0.1003532E+00 Ec_ueg -0.1332643E-01 Delta_ex -0.9714439E-01 Delta_ec 0.1848585E-01 Delta_et -0.2554038E+00 Pxc 0.7530388E+01 Qxc -0.5255068E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 26 17 34 28 16 29 27 32 20 35 33 24 19 23 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 15 1.756051 1.756542 2.083060 1.973816 1.944767 1.765080 2.082973 1.772187 2.163207 1.806862 1.903975 1.770761 2.044083 1.972686 1.768413 1.632980 1.017044 1.756082 1.756563 2.083250 1.974527 1.946026 1.765148 2.083637 1.772266 2.163737 1.807090 1.904375 1.770770 2.044115 1.973071 1.768421 1.633931 1.017106 21 21 25 23 23 21 25 21 25 23 23 23 25 23 22 23 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo Mo W O O O O O O O O O O O H 2.1188 2.0348 2.2960 -0.7898 -0.8311 -0.9821 -0.8820 -0.8263 -0.7973 -1.1116 -0.8868 -0.9623 -0.8103 -0.8804 0.3103 2.0200 2.0326 2.1201 1.9653 1.9604 1.9369 1.9505 1.9579 1.9637 1.9221 1.9524 1.9369 1.8751 1.9511 0.5244 6.1549 6.1805 6.1427 4.7953 4.8423 5.0158 4.9006 4.8417 4.8042 5.1562 4.9067 4.9954 4.9072 4.8980 0.1653 3.7063 3.7522 3.4141 0.0292 0.0283 0.0293 0.0309 0.0267 0.0294 0.0333 0.0276 0.0300 0.0280 0.0313 0.0000 0.0000 0.0000 14.0272 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 W O O O O O O O O O O O H 3.096190 3.071405 2.387289 -1.077296 -1.120468 -1.106487 -0.943251 -1.124902 -1.088685 -1.224651 -1.049638 -1.113480 -0.794662 -0.938663 0.027299 2.293385 2.286928 1.887889 -0.855665 -0.904755 -0.940646 -0.834673 -0.936033 -0.862141 -0.824771 -0.927346 -0.928078 -0.901595 -0.835097 0.282599 2.663260 2.521497 1.989497 -0.950171 -0.946647 -0.967485 -0.838960 -0.972524 -0.957708 -1.158295 -1.026837 -0.969229 -0.945078 -0.837528 0.396206 -78.53142282 -44.94843324 -127.41127229 156.27276899 140.61320881 -289.23261520 -797.71268876 484.17984038 -430.11401045 -624.79304919 -84.3107 120.5182 -43.0773 -108.2706 -15.1380 -130.2785 Mar08-2024 20:07:28 Nodes: 1 Procs: 1 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 0 Mar08-2024 20:07:29 Nodes: 1 Procs: 1 Mar08-2024 20:07:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 20:07:31 Nodes: 1 Procs: 1 Mar08-2024 20:07:32 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 20:07:34 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -4.68047376 -4.70461998 -4.75851524 -4.75826825 -4.77749544 -4.78136743 -4.78523556 -4.78619164 -4.78688334 -4.78713387 -4.78723159 -4.78732519 -4.78735591 -4.78738349 -4.78740204 -4.78741497 -4.78742744 -4.78744223 -4.78745122 -4.78745193 -4.78744914 -4.78744919 -4.78745323 -4.78745928 -4.78747234 -4.78748500 -4.78749367 -4.78751186 -4.78754311 -4.78755286 -4.78756774 -4.78759721 -4.78760971 -4.78762423 -4.78763426 -4.78764035 -4.78763979 -4.78764651 GEOMETRY CONVERGED