ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:36:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 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 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:36:22 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 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 0 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:36:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 0 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:36:25 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) 1.35 0.02 1.41 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 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 0 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 18:36:25 Nodes: 1 Procs: 1 Mar08-2024 18:36:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 18:36:28 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7359,2.0987,12.3527;3.842,5.2182,10.8318;4.3413,8.3239,12.8499;3.2752,5.6872,9.2721;5.4693,4.6857,10.638;4.3307,1.4442,12.4005;2.199,2.313,13.9757;3.7889,6.6911,12.022;3.9245,9.6613,11.8433;6.2188,8.3946,13.0969;3.5104,8.4944,14.3493;2.7538,3.8043,11.4815;1.6466,.8505,11.4325;.7216,.7723,11.7551;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 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 Mar08-2024 18:36:23 1 1 Molybdenum TZP 3d t21.W ADF 2019 Mar08-2024 18:36:26 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 18:36:24 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar08-2024 18:36:22 1 1 Hydrogen TZP 1 1 -4.19785509 0.18512139 0.00100000 F 0.03821579 0.00066667 F 0.18512139 0.03821579 0.04865316 0.01000000 F 0.02156628 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7291,2.1055,12.3598;3.83,5.2186,10.8283;4.3789,8.3267,12.839;3.2534,5.6956,9.2721;5.4539,4.6743,10.6232;4.3332,1.4783,12.4368;2.1614,2.3152,13.9725;3.7969,6.6846,12.0119;3.9343,9.6977,11.828;6.1701,8.3566,13.1041;3.5507,8.5057,14.3848;2.7376,3.8057,11.4829;1.678,.8347,11.4248;.7503,.7401,11.7331;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 2 2 -4.20903492 0.05906653 0.00100000 F 0.01375757 0.00066667 F 0.05906653 0.01375757 0.05493560 0.01000000 F 0.02129863 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7229,2.1016,12.3628;3.8142,5.222,10.8433;4.397,8.3398,12.832;3.2348,5.7041,9.2885;5.4375,4.674,10.635;4.3362,1.5015,12.4646;2.125,2.2963,13.967;3.7888,6.6845,12.0155;3.9693,9.7178,11.813;6.1246,8.3366,13.0798;3.6057,8.5325,14.4003;2.7189,3.8038,11.4946;1.7068,.8176,11.4053;.7762,.7073,11.6996;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 3 3 -4.21042931 0.03099129 0.00100000 F 0.00718785 0.00066667 F 0.03099129 0.00718785 0.01921543 0.01000000 F 0.00744283 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7219,2.0958,12.3639;3.8077,5.2223,10.8515;4.3949,8.3455,12.8304;3.2274,5.7033,9.2965;5.4322,4.6772,10.6427;4.3368,1.5006,12.4708;2.1144,2.2828,13.9656;3.7808,6.6858,12.0205;3.9759,9.7226,11.8075;6.1439,8.3389,13.0692;3.6121,8.5501,14.4005;2.7143,3.801,11.5022;1.7138,.8133,11.3956;.7819,.7001,11.6845;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 4 4 -4.21079606 0.00682214 0.00100000 F 0.00185184 0.00066667 F 0.00682214 0.00185184 0.03525808 0.01000000 F 0.01551684 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7204,2.0871,12.3685;3.7922,5.2248,10.8673;4.4031,8.3553,12.8249;3.2056,5.7051,9.3142;5.4175,4.6836,10.6528;4.3398,1.5071,12.4913;2.0888,2.2563,13.963;3.7682,6.6893,12.0297;3.9976,9.7302,11.7946;6.1505,8.3286,13.052;3.6359,8.5845,14.3986;2.7029,3.7977,11.5199;1.7356,.8047,11.3754;.7998,.6852,11.6492;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 5 5 -4.21084879 0.00268944 0.00100000 F 0.00093599 0.00066667 F 0.00268944 0.00093599 0.06700419 0.01000000 F 0.02963040 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7206,2.0731,12.3802;3.7594,5.2309,10.8925;4.4192,8.3685,12.8153;3.1538,5.7089,9.3456;5.3856,4.6994,10.6603;4.3474,1.5218,12.5351;2.0426,2.2078,13.9592;3.7421,6.697,12.046;4.0493,9.7383,11.7668;6.1668,8.299,13.0352;3.6684,8.6463,14.3877;2.6828,3.7931,11.555;1.7816,.7923,11.3402;.8383,.663,11.5822;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 6 6 -4.21080436 0.00386551 0.00100000 F 0.00109937 0.00066667 F 0.00386551 0.00109937 0.05136908 0.01000000 F 0.02297574 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.721,2.0643,12.3906;3.7333,5.2361,10.9098;4.4322,8.3761,12.8082;3.1109,5.7122,9.3687;5.3597,4.712,10.6616;4.3525,1.5352,12.572;2.0066,2.1722,13.9559;3.7222,6.7032,12.0578;4.091,9.7413,11.7454;6.1776,8.2727,13.0261;3.6919,8.69,14.3778;2.6678,3.7907,11.582;1.8199,.7854,11.3145;.8715,.648,11.5309;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 7 7 -4.21064837 0.00760048 0.00100000 F 0.00201003 0.00066667 F 0.00760048 0.00201003 0.02983541 0.01000000 F 0.01091456 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7277,2.0675,12.3917;3.7398,5.2353,10.8998;4.4271,8.3704,12.811;3.1109,5.7065,9.3601;5.3656,4.7124,10.6476;4.3566,1.5248,12.5549;2.0303,2.1782,13.9642;3.7255,6.7034,12.0509;4.098,9.7355,11.7436;6.1704,8.2667,13.0537;3.662,8.6802,14.3703;2.6782,3.7947,11.5836;1.8073,.7955,11.324;.8587,.6682,11.5459;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 8 8 -4.21074151 0.00447847 0.00100000 F 0.00118916 0.00066667 F 0.00447847 0.00118916 0.05687779 0.01000000 F 0.02266029 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7405,2.0627,12.3864;3.7502,5.2348,10.894;4.4172,8.3689,12.813;3.1127,5.6947,9.3547;5.3774,4.7189,10.638;4.3639,1.4929,12.5037;2.087,2.1702,13.9778;3.7255,6.7082,12.0436;4.1261,9.7291,11.7274;6.1525,8.2568,13.1091;3.6051,8.6895,14.347;2.697,3.7987,11.5947;1.7741,.8126,11.3344;.8288,.7013,11.5775;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 9 9 -4.21085435 0.00172271 0.00100000 F 0.00041525 0.00066667 T 0.00172271 0.00041525 0.04734619 0.01000000 F 0.01846674 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7493,2.0533,12.3788;3.7593,5.2342,10.8981;4.4098,8.3735,12.8123;3.1176,5.6831,9.3575;5.3889,4.7263,10.6427;4.3667,1.4601,12.4564;2.1328,2.1523,13.9855;3.7233,6.7141,12.0427;4.1455,9.726,11.7098;6.1387,8.2561,13.1443;3.5671,8.7087,14.3269;2.7128,3.7996,11.6088;1.7439,.8256,11.3376;.8023,.7263,11.5999;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 10 10 -4.21090713 0.00179279 0.00100000 F 0.00066411 0.00066667 T 0.00179279 0.00066411 0.07719798 0.01000000 F 0.02462011 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7506,2.0429,12.3595;3.7793,5.2315,10.9082;4.398,8.3838,12.8111;3.1572,5.6702,9.3569;5.4133,4.7261,10.6768;4.3595,1.4222,12.3792;2.1925,2.1353,13.9877;3.7258,6.7193,12.0438;4.1374,9.7284,11.6978;6.1243,8.2783,13.1617;3.5375,8.7232,14.3149;2.7269,3.7995,11.6125;1.6929,.8371,11.3455;.7626,.7416,11.6459;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 11 11 -4.21097194 0.00311892 0.00100000 F 0.00083122 0.00066667 F 0.00311892 0.00083122 0.02565073 0.01000000 F 0.00999850 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7445,2.0426,12.359;3.7704,5.2334,10.9154;4.4029,8.3881,12.8086;3.1577,5.6735,9.3605;5.4054,4.7265,10.6929;4.3591,1.4371,12.3913;2.1723,2.131,13.9825;3.7185,6.7204,12.0478;4.1364,9.7342,11.6995;6.132,8.2765,13.1393;3.5631,8.7324,14.3223;2.7145,3.7983,11.612;1.706,.8261,11.3373;.7753,.7193,11.6331;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 12 12 -4.21097713 0.00062452 0.00100000 T 0.00020698 0.00066667 T 0.00062452 0.00020698 0.04334373 0.01000000 F 0.01641831 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7323,2.0415,12.353;3.7557,5.2377,10.9301;4.4115,8.3964,12.804;3.1644,5.6772,9.3665;5.3926,4.7276,10.7287;4.356,1.461,12.3987;2.1468,2.1189,13.9725;3.7036,6.7275,12.0559;4.138,9.7434,11.6982;6.1448,8.2735,13.1052;3.6024,8.7518,14.3313;2.6929,3.7995,11.6135;1.722,.8076,11.3233;.7951,.6759,11.6204;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 13 13 -4.21096305 0.00330641 0.00100000 F 0.00083933 0.00066667 F 0.00330641 0.00083933 0.01971108 0.01000000 F 0.00729169 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7372,2.0379,12.3549;3.7511,5.2387,10.9341;4.4118,8.3978,12.8022;3.1539,5.6731,9.3714;5.3885,4.7324,10.7286;4.3606,1.4563,12.3915;2.1548,2.1053,13.9759;3.6961,6.7316,12.057;4.1577,9.7411,11.6872;6.1416,8.2621,13.118;3.5929,8.7667,14.3211;2.6939,3.8005,11.6261;1.7227,.8129,11.3184;.7953,.6831,11.6149;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 14 14 -4.21095245 0.00262723 0.00100000 F 0.00063547 0.00066667 T 0.00262723 0.00063547 0.02110858 0.01000000 F 0.00915490 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7387,2.0346,12.356;3.7425,5.2407,10.9449;4.4153,8.401,12.7977;3.1436,5.6665,9.3806;5.3801,4.736,10.7401;4.3639,1.4585,12.3872;2.155,2.0842,13.977;3.6831,6.741,12.0611;4.1763,9.7398,11.6737;6.1432,8.2493,13.1184;3.5953,8.7861,14.3124;2.6886,3.8052,11.6454;1.7294,.8174,11.3055;.803,.6792,11.6014;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 15 15 -4.21094501 0.00049821 0.00100000 T 0.00020548 0.00066667 T 0.00049821 0.00020548 0.03042366 0.01000000 F 0.01209557 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7386,2.0319,12.3619;3.7314,5.2423,10.9566;4.4215,8.4037,12.7919;3.1281,5.6619,9.3924;5.369,4.7394,10.749;4.3669,1.4661,12.407;2.1344,2.0643,13.9757;3.6701,6.7482,12.0672;4.183,9.7403,11.6649;6.1506,8.2394,13.0994;3.6157,8.7998,14.3116;2.6811,3.8083,11.6653;1.7485,.8196,11.2876;.8191,.6741,11.571;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 16 16 -4.21091898 0.00134676 0.00100000 F 0.00037791 0.00066667 T 0.00134676 0.00037791 0.04068712 0.01000000 F 0.01471444 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7326,2.0304,12.3642;3.7235,5.2434,10.9717;4.4277,8.4086,12.7849;3.1256,5.6563,9.4037;5.3617,4.7396,10.7721;4.3646,1.4768,12.4289;2.1061,2.0455,13.9697;3.6582,6.7553,12.0747;4.1703,9.7455,11.6623;6.1622,8.2406,13.0587;3.6523,8.8069,14.3198;2.6707,3.8118,11.6809;1.7662,.8187,11.2681;.8361,.6597,11.5416;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 17 17 -4.21090468 0.00101002 0.00100000 F 0.00036032 0.00066667 T 0.00101002 0.00036032 0.03825947 0.01000000 F 0.01488100 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7279,2.0302,12.3681;3.7133,5.2452,10.9847;4.4343,8.4117,12.7784;3.1183,5.6512,9.4138;5.3521,4.7412,10.7906;4.3634,1.4902,12.4564;2.0755,2.0286,13.9634;3.645,6.7622,12.0807;4.1623,9.7502,11.6612;6.1727,8.2362,13.0204;3.6885,8.8124,14.3273;2.6599,3.8155,11.6962;1.7882,.8178,11.2499;.8565,.6469,11.5103;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 18 18 -4.21087005 0.00120002 0.00100000 F 0.00037177 0.00066667 T 0.00120002 0.00037177 0.02217458 0.01000000 F 0.01072132 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7294,2.0311,12.372;3.6998,5.2485,10.9914;4.4388,8.4114,12.7747;3.1008,5.6447,9.4195;5.3396,4.7476,10.7974;4.368,1.5021,12.4693;2.0637,2.0126,13.9619;3.6283,6.7701,12.0808;4.1833,9.7502,11.6539;6.1749,8.214,13.0154;3.6996,8.8249,14.3234;2.6516,3.8203,11.7125;1.8064,.8202,11.2386;.8738,.6417,11.4906;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 19 19 -4.21080668 0.00122429 0.00100000 F 0.00039624 0.00066667 T 0.00122429 0.00039624 0.04377822 0.01000000 F 0.01592467 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7375,2.044,12.3738;3.6934,5.2519,10.9695;4.4362,8.3981,12.783;3.0844,5.6463,9.4009;5.3326,4.751,10.768;4.3776,1.5179,12.4681;2.0776,2.0355,13.9664;3.6252,6.7673,12.0648;4.2192,9.743,11.6612;6.1643,8.181,13.0592;3.6692,8.8123,14.3178;2.6507,3.8255,11.6986;1.8115,.8196,11.2579;.8787,.646,11.5121;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 20 20 -4.21076364 0.00141955 0.00100000 F 0.00044939 0.00066667 T 0.00141955 0.00044939 0.04627986 0.01000000 F 0.01641751 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.742,2.0562,12.3806;3.6744,5.2575,10.9572;4.4409,8.3864,12.786;3.0561,5.6467,9.3907;5.3127,4.7565,10.7487;4.3872,1.5494,12.4891;2.0682,2.0453,13.9674;3.609,6.7736,12.0507;4.262,9.7393,11.6674;6.1611,8.1347,13.0819;3.6629,8.8087,14.313;2.6376,3.8333,11.6977;1.839,.8164,11.263;.905,.6355,11.508;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 21 21 -4.21067010 0.00147886 0.00100000 F 0.00051052 0.00066667 T 0.00147886 0.00051052 0.05270298 0.01000000 F 0.01893804 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7499,2.0703,12.387;3.6571,5.2633,10.9381;4.4432,8.3714,12.792;3.0242,5.6482,9.3762;5.2942,4.7632,10.7178;4.3991,1.5785,12.5038;2.0694,2.0615,13.971;3.5959,6.778,12.0327;4.3147,9.7309,11.6745;6.1513,8.0834,13.1227;3.6416,8.8033,14.304;2.6286,3.8412,11.6925;1.8618,.815,11.2749;.9269,.6312,11.5143;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 22 22 -4.21057894 0.00208387 0.00100000 F 0.00068572 0.00066667 F 0.00208387 0.00068572 0.05628276 0.01000000 F 0.01913758 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7586,2.0827,12.392;3.6419,5.2688,10.9191;4.444,8.3574,12.7984;2.9947,5.65,9.362;5.2778,4.7705,10.6863;4.411,1.6023,12.5092;2.0789,2.078,13.9763;3.5842,6.7829,12.0138;4.3709,9.7213,11.6813;6.137,8.0331,13.1703;3.6144,8.8019,14.2914;2.6219,3.8479,11.6866;1.8788,.8141,11.2884;.9438,.6285,11.5262;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 23 23 -4.21050014 0.00239594 0.00100000 F 0.00075611 0.00066667 F 0.00239594 0.00075611 0.05565444 0.01000000 F 0.01986961 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7677,2.0953,12.396;3.6295,5.2739,10.8974;4.4436,8.3427,12.8063;2.9676,5.6535,9.3459;5.2638,4.7768,10.6509;4.4228,1.624,12.5097;2.0934,2.0995,13.9827;3.5763,6.7866,11.9937;4.4266,9.7101,11.6913;6.1193,7.9849,13.2228;3.5822,8.7987,14.2777;2.6172,3.8537,11.6764;1.8913,.8129,11.3056;.9569,.6268,11.5449;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 24 24 -4.21043861 0.00269503 0.00100000 F 0.00079677 0.00066667 F 0.00269503 0.00079677 0.04910288 0.01000000 F 0.01900039 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7751,2.0959,12.3927;3.6414,5.2722,10.8778;4.436,8.3367,12.8155;2.9706,5.6612,9.3326;5.2738,4.7761,10.6186;4.4269,1.6088,12.4808;2.1315,2.1253,13.9915;3.5917,6.7805,11.9815;4.4406,9.706,11.7027;6.1027,7.9842,13.2719;3.5375,8.7884,14.266;2.6302,3.8495,11.6568;1.8665,.8133,11.3288;.9335,.6414,11.5842;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 25 25 -4.21056014 0.00194341 0.00100000 F 0.00060000 0.00066667 T 0.00194341 0.00060000 0.10640960 0.01000000 F 0.03693104 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7604,2.0636,12.3773;3.6788,5.2602,10.9096;4.4305,8.3671,12.8073;3.0342,5.6624,9.3571;5.3145,4.7662,10.669;4.4038,1.5445,12.4397;2.1447,2.099,13.9868;3.6223,6.7717,12.0112;4.342,9.729,11.6888;6.1248,8.0906,13.2122;3.5611,8.7943,14.2827;2.6521,3.8284,11.657;1.8095,.8108,11.3144;.8794,.6517,11.5883;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 26 26 -4.21080740 0.00090555 0.00100000 T 0.00031260 0.00066667 T 0.00090555 0.00031260 0.06192907 0.01000000 F 0.02554786 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7489,2.0432,12.3663;3.6915,5.2556,10.9446;4.4303,8.3904,12.7957;3.0727,5.652,9.3803;5.3321,4.7653,10.7309;4.3897,1.5137,12.4164;2.1409,2.0603,13.9791;3.6233,6.7768,12.0329;4.2871,9.7435,11.6723;6.1403,8.1451,13.1514;3.5999,8.815,14.2941;2.6566,3.8197,11.6734;1.7857,.811,11.2907;.859,.6478,11.573;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 27 27 -4.21085680 0.00173686 0.00100000 F 0.00034055 0.00066667 T 0.00173686 0.00034055 0.04734571 0.01000000 F 0.01635732 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7512,2.053,12.3709;3.6696,5.2628,10.9435;4.4358,8.3834,12.7945;3.0476,5.6442,9.3767;5.3117,4.7755,10.7328;4.398,1.5434,12.4342;2.1272,2.0552,13.9778;3.5976,6.7902,12.0217;4.3301,9.7409,11.6721;6.1375,8.0977,13.1584;3.6078,8.823,14.2898;2.6415,3.8291,11.6827;1.8144,.8092,11.2858;.8882,.6316,11.5604;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 28 28 -4.21079688 0.00106520 0.00100000 F 0.00037462 0.00066667 T 0.00106520 0.00037462 0.11232172 0.01000000 F 0.03569568 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7611,2.082,12.3815;3.6308,5.2772,10.9245;4.4419,8.3597,12.7981;2.997,5.627,9.3547;5.2724,4.7891,10.7144;4.4176,1.6076,12.4528;2.1247,2.0656,13.9833;3.5518,6.821,11.9793;4.4342,9.7303,11.6865;6.1162,7.9854,13.2059;3.5909,8.8207,14.2742;2.6134,3.854,11.6925;1.8638,.813,11.292;.9421,.6069,11.5617;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 29 29 -4.21065792 0.00126725 0.00100000 F 0.00045119 0.00066667 T 0.00126725 0.00045119 0.04610968 0.01000000 F 0.01620772 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7698,2.0874,12.3809;3.6338,5.2781,10.9052;4.4365,8.3505,12.8061;2.9923,5.6311,9.3393;5.2738,4.7892,10.6861;4.4248,1.6063,12.4331;2.1549,2.0876,13.9911;3.5562,6.8191,11.9644;4.4612,9.7234,11.6977;6.0988,7.966,13.252;3.5531,8.8135,14.2624;2.6184,3.8552,11.6797;1.8522,.8157,11.311;.9324,.6165,11.5925;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 30 30 -4.21070114 0.00119117 0.00100000 F 0.00035283 0.00066667 T 0.00119117 0.00035283 0.03643233 0.01000000 F 0.01218472 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7741,2.0948,12.3823;3.6244,5.2823,10.8952;4.436,8.3421,12.809;2.9816,5.6282,9.3281;5.265,4.7949,10.6769;4.4323,1.6235,12.4292;2.1662,2.0976,13.9952;3.5441,6.8277,11.9469;4.4976,9.7194,11.7077;6.0855,7.9298,13.2769;3.5389,8.8128,14.2543;2.6112,3.8598,11.6756;1.8593,.8152,11.3193;.9417,.6115,11.6048;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 31 31 -4.21067491 0.00073753 0.00100000 T 0.00026265 0.00066667 T 0.00073753 0.00026265 0.01794901 0.01000000 F 0.00836018 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7769,2.0973,12.3822;3.6247,5.2836,10.8874;4.4325,8.337,12.8108;2.9862,5.6232,9.3174;5.2671,4.8001,10.6749;4.4359,1.6268,12.4179;2.1842,2.1069,14.0006;3.5373,6.8348,11.9304;4.5115,9.722,11.7203;6.0757,7.9121,13.2901;3.5258,8.8042,14.2512;2.6106,3.8604,11.6692;1.8524,.8172,11.3277;.9372,.6141,11.6212;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 32 32 -4.21071030 0.00069463 0.00100000 T 0.00027895 0.00066667 T 0.00069463 0.00027895 0.01400666 0.01000000 F 0.00553237 0.00666667 T Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7782,2.1003,12.3834;3.6251,5.2846,10.8836;4.4301,8.333,12.8105;2.9913,5.6145,9.3098;5.2694,4.8041,10.6789;4.4373,1.63,12.414;2.1924,2.1112,14.0043;3.5299,6.8428,11.9163;4.5154,9.7262,11.7307;6.071,7.899,13.2893;3.5221,8.7923,14.2528;2.6102,3.8629,11.6682;1.8496,.8216,11.3309;.936,.6169,11.6284;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 33 33 -4.21073363 0.00107593 0.00100000 F 0.00033790 0.00066667 T 0.00107593 0.00033790 0.06142714 0.01000000 F 0.01965020 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7705,2.0903,12.3831;3.6411,5.2794,10.8982;4.428,8.3435,12.8034;3.0213,5.6061,9.3183;5.2886,4.8033,10.709;4.4258,1.6068,12.4185;2.1805,2.0996,14.0024;3.5339,6.8412,11.9247;4.454,9.745,11.731;6.0906,7.9422,13.2344;3.5507,8.7746,14.2732;2.6197,3.8555,11.6704;1.8345,.8259,11.3203;.9189,.6261,11.6146;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 34 34 -4.21083563 0.00141248 0.00100000 F 0.00045570 0.00066667 T 0.00141248 0.00045570 0.07259406 0.01000000 F 0.02334792 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7621,2.0802,12.3825;3.6542,5.2754,10.9205;4.4269,8.3565,12.7929;3.0524,5.5917,9.3314;5.3059,4.8054,10.7541;4.413,1.5833,12.4269;2.1583,2.0795,13.9967;3.5309,6.8434,11.9358;4.3882,9.7639,11.7287;6.111,7.9845,13.1618;3.5946,8.7609,14.296;2.6288,3.8497,11.6803;1.825,.8314,11.3031;.9067,.6336,11.5905;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 35 35 -4.21089216 0.00100201 0.00100000 F 0.00039215 0.00066667 T 0.00100201 0.00039215 0.08400236 0.01000000 F 0.02574463 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7538,2.0721,12.3837;3.6579,5.2749,10.9497;4.4291,8.3703,12.7808;3.0711,5.5784,9.352;5.3141,4.8132,10.8043;4.4002,1.5648,12.4498;2.1164,2.0541,13.9849;3.5203,6.8465,11.9549;4.3304,9.7773,11.7202;6.1308,8.017,13.0778;3.6559,8.7594,14.3188;2.636,3.8435,11.6937;1.8327,.833,11.2806;.9092,.6349,11.5502;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 36 36 -4.21084604 0.00266984 0.00100000 F 0.00083467 0.00066667 F 0.00266984 0.00083467 0.05416636 0.01000000 F 0.01956889 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7473,2.0584,12.3805;3.6746,5.2698,10.9672;4.4258,8.3821,12.7713;3.1083,5.5659,9.3612;5.3338,4.8126,10.8435;4.3906,1.539,12.4412;2.1165,2.0361,13.9844;3.52,6.8497,11.9597;4.2763,9.7949,11.724;6.1403,8.0577,13.0259;3.6822,8.7494,14.3294;2.6448,3.8381,11.7047;1.8104,.8397,11.2677;.8869,.646,11.5409;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 37 37 -4.21091319 0.00166377 0.00100000 F 0.00050387 0.00066667 T 0.00166377 0.00050387 0.06603254 0.01000000 F 0.02209465 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7404,2.0427,12.3777;3.6895,5.2664,10.991;4.4242,8.397,12.7599;3.1415,5.5577,9.3779;5.3509,4.8138,10.8855;4.3796,1.5096,12.4426;2.102,2.0144,13.9787;3.5176,6.8507,11.9752;4.2171,9.81,11.7227;6.1508,8.0999,12.9599;3.723,8.7486,14.3415;2.6558,3.8312,11.7198;1.7962,.842,11.2505;.8695,.6556,11.5185;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 38 38 -4.21094645 0.00142034 0.00100000 F 0.00048788 0.00066667 T 0.00142034 0.00048788 0.05053397 0.01000000 F 0.01731843 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7353,2.0291,12.3726;3.6991,5.2667,11.014;4.4229,8.4113,12.7517;3.1642,5.556,9.396;5.361,4.8146,10.9187;4.3707,1.4838,12.44;2.0882,1.9953,13.9699;3.5121,6.8512,11.9954;4.1788,9.8178,11.7139;6.156,8.1267,12.9093;3.7575,8.7645,14.3483;2.6648,3.8269,11.7368;1.7887,.8372,11.2365;.8587,.6583,11.4981;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 39 39 -4.21094179 0.00118271 0.00100000 F 0.00040126 0.00066667 T 0.00118271 0.00040126 0.07084927 0.01000000 F 0.02293372 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7267,2.0166,12.3694;3.7139,5.2622,11.0385;4.4213,8.4243,12.7411;3.197,5.549,9.4145;5.3773,4.8126,10.9617;4.3577,1.4595,12.4445;2.0704,1.9744,13.9628;3.5133,6.8489,12.0152;4.1153,9.8267,11.7137;6.1638,8.1716,12.8385;3.8046,8.7652,14.3598;2.6732,3.8211,11.7498;1.7781,.8408,11.2184;.8453,.6668,11.4734;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 40 40 -4.21093432 0.00136347 0.00100000 F 0.00044910 0.00066667 T 0.00136347 0.00044910 0.02732519 0.01000000 F 0.01105215 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7187,2.0247,12.3672;3.7111,5.2614,11.045;4.4249,8.4229,12.7428;3.1963,5.5549,9.4214;5.3723,4.8022,10.9718;4.351,1.4765,12.4554;2.0519,1.9711,13.9555;3.5176,6.8402,12.0348;4.0975,9.8137,11.7059;6.1697,8.1795,12.8144;3.832,8.7755,14.3673;2.6615,3.828,11.7499;1.7939,.8347,11.2129;.8598,.6541,11.4571;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 41 41 -4.21089012 0.00151032 0.00100000 F 0.00055889 0.00066667 T 0.00151032 0.00055889 0.04373739 0.01000000 F 0.01388679 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7131,2.0163,12.3635;3.7256,5.2554,11.0537;4.4228,8.4309,12.7396;3.2214,5.56,9.429;5.3859,4.7921,10.9865;4.3431,1.46,12.4504;2.0478,1.9675,13.9526;3.5322,6.8295,12.0513;4.0538,9.8142,11.7067;6.1728,8.2195,12.7845;3.8495,8.7774,14.3726;2.6672,3.8223,11.7495;1.7792,.8339,11.2082;.8439,.6602,11.4531;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 42 42 -4.21090672 0.00146315 0.00100000 F 0.00043308 0.00066667 T 0.00146315 0.00043308 0.06892550 0.01000000 F 0.02168028 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7068,2.0052,12.3623;3.7515,5.2429,11.0621;4.4174,8.441,12.7332;3.263,5.5555,9.4342;5.4115,4.7766,11.007;4.3333,1.435,12.4404;2.0468,1.9614,13.9543;3.5555,6.8164,12.0615;3.9848,9.8192,11.7188;6.1738,8.2827,12.7418;3.8684,8.7621,14.3802;2.6777,3.8151,11.7525;1.7513,.8456,11.2011;.8159,.6805,11.4518;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 43 43 -4.21090622 0.00274190 0.00100000 F 0.00075945 0.00066667 F 0.00274190 0.00075945 0.05013136 0.01000000 F 0.01542880 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7003,2.0013,12.3591;3.7696,5.2346,11.0661;4.4131,8.4475,12.7314;3.2967,5.5576,9.4355;5.4274,4.7596,11.0208;4.3249,1.4235,12.4306;2.0451,1.9642,13.9533;3.5754,6.8037,12.0715;3.9347,9.8191,11.7291;6.1726,8.3274,12.7118;3.8852,8.7542,14.3881;2.6806,3.8121,11.7486;1.7339,.8475,11.2006;.7985,.6872,11.4549;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 44 44 -4.21085994 0.00376744 0.00100000 F 0.00095671 0.00066667 F 0.00376744 0.00095671 0.07197384 0.01000000 F 0.02891718 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6995,2.0298,12.3698;3.7913,5.2156,11.0231;4.4036,8.4339,12.7439;3.3238,5.5488,9.3917;5.4397,4.7073,10.9732;4.3261,1.4549,12.4241;2.0522,2.0096,13.9679;3.6217,6.7776,12.0358;3.8974,9.8165,11.7729;6.1659,8.3647,12.7432;3.8536,8.6822,14.403;2.6658,3.8321,11.7328;1.7248,.8658,11.2279;.7926,.7007,11.4919;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 45 45 -4.21084035 0.00428638 0.00100000 F 0.00161808 0.00066667 F 0.00428638 0.00161808 0.05396408 0.01000000 F 0.02145913 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6955,2.0038,12.3544;3.7925,5.224,11.0576;4.4062,8.4503,12.7361;3.3318,5.5626,9.4267;5.4448,4.7288,11.0157;4.3159,1.4131,12.414;2.0553,1.9826,13.9549;3.6108,6.7854,12.0743;3.8843,9.8136,11.7445;6.1681,8.379,12.7043;3.882,8.7362,14.3974;2.6848,3.812,11.7344;1.71,.8504,11.2115;.7759,.6975,11.4753;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 46 46 -4.21084526 0.00407956 0.00100000 F 0.00107000 0.00066667 F 0.00407956 0.00107000 0.04601522 0.01000000 F 0.01654254 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6908,1.9971,12.3462;3.8137,5.2167,11.0624;4.3998,8.4575,12.7358;3.3663,5.5655,9.4301;5.4639,4.7138,11.0295;4.3058,1.3899,12.391;2.0694,1.9857,13.9543;3.6346,6.7754,12.084;3.8397,9.809,11.7486;6.1625,8.425,12.6879;3.8849,8.7355,14.4014;2.696,3.8056,11.7257;1.6815,.8531,11.2149;.7491,.7096,11.4895;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 47 47 -4.21080009 0.00481724 0.00100000 F 0.00119500 0.00066667 F 0.00481724 0.00119500 0.06733150 0.01000000 F 0.03119270 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6922,2.0003,12.3381;3.8512,5.199,11.0512;4.3817,8.4613,12.7399;3.415,5.5438,9.415;5.4972,4.6812,11.0335;4.2942,1.3582,12.3237;2.1257,1.9922,13.9662;3.6802,6.7648,12.0617;3.7959,9.8051,11.7573;6.1451,8.4859,12.7181;3.837,8.7071,14.4011;2.716,3.807,11.7187;1.6255,.8819,11.2359;.7011,.7515,11.5412;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 48 48 -4.21084884 0.00311147 0.00100000 F 0.00087220 0.00066667 F 0.00311147 0.00087220 0.07430482 0.01000000 F 0.02921968 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6938,2.0084,12.341;3.8923,5.1806,11.0415;4.3649,8.4612,12.7419;3.4543,5.5133,9.4031;5.5332,4.6459,11.0279;4.2796,1.3297,12.2926;2.1499,1.995,13.9768;3.7289,6.75,12.0449;3.7216,9.792,11.7775;6.1258,8.5548,12.7119;3.8191,8.6627,14.4086;2.742,3.8143,11.7277;1.5885,.921,11.2466;.6641,.8105,11.5593;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 49 49 -4.21084975 0.00198432 0.00100000 F 0.00075142 0.00066667 F 0.00198432 0.00075142 0.06476406 0.01000000 F 0.01875651 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6905,2.002,12.3443;3.8984,5.179,11.0584;4.3645,8.4682,12.7346;3.4702,5.4995,9.4148;5.5412,4.6498,11.0573;4.2739,1.3178,12.3075;2.1267,1.9782,13.9732;3.7222,6.7514,12.0537;3.6766,9.7931,11.7933;6.1225,8.5768,12.6471;3.87,8.6607,14.4181;2.7479,3.8111,11.7419;1.5914,.9287,11.229;.6619,.8229,11.5281;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 50 50 -4.21076315 0.00090305 0.00100000 T 0.00036630 0.00066667 T 0.00090305 0.00036630 0.08829133 0.01000000 F 0.02693973 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6842,1.9955,12.3504;3.9139,5.1759,11.073;4.3616,8.4749,12.7286;3.496,5.486,9.4247;5.5587,4.6527,11.0842;4.261,1.2965,12.3381;2.092,1.973,13.9691;3.7269,6.7457,12.068;3.6002,9.7856,11.8249;6.111,8.6187,12.5588;3.9405,8.6486,14.4336;2.7639,3.8029,11.7472;1.5929,.9376,11.2114;.655,.8458,11.4893;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 51 51 -4.21069449 0.00227991 0.00100000 F 0.00062265 0.00066667 T 0.00227991 0.00062265 0.07449423 0.01000000 F 0.02246125 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6762,1.985,12.3442;3.9268,5.1728,11.0969;4.3592,8.4855,12.7189;3.5323,5.4822,9.4426;5.5716,4.6504,11.1291;4.2498,1.2784,12.3351;2.0765,1.9556,13.9601;3.7239,6.7456,12.0858;3.5462,9.7839,11.8428;6.099,8.6532,12.4843;3.9993,8.6583,14.4381;2.7696,3.7984,11.7584;1.5832,.9398,11.1947;.6445,.8504,11.47;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 52 52 -4.21057016 0.00256682 0.00100000 F 0.00069257 0.00066667 F 0.00256682 0.00069257 0.07438449 0.01000000 F 0.02527975 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6677,1.9814,12.3413;3.9511,5.1665,11.1084;4.3507,8.4917,12.7137;3.5747,5.4743,9.4494;5.5953,4.6442,11.1601;4.2311,1.2532,12.3435;2.056,1.9589,13.9525;3.7355,6.7397,12.0954;3.4718,9.7742,11.8787;6.0754,8.702,12.4099;4.0592,8.6471,14.4475;2.7891,3.7927,11.7575;1.5709,.9454,11.1872;.6295,.8681,11.4561;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 53 53 -4.21050404 0.00171675 0.00100000 F 0.00055344 0.00066667 T 0.00171675 0.00055344 0.06316883 0.01000000 F 0.02695313 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6648,1.9948,12.3405;3.9891,5.1536,11.0847;4.3318,8.4839,12.7204;3.6155,5.4574,9.4246;5.6329,4.6315,11.149;4.2087,1.2276,12.3411;2.063,1.9988,13.9549;3.7718,6.7284,12.0702;3.4086,9.7555,11.9171;6.0463,8.754,12.4066;4.0555,8.5951,14.4599;2.8239,3.792,11.7353;1.5432,.9614,11.2103;.6028,.9053,11.4865;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 54 54 -4.21052141 0.00389482 0.00100000 F 0.00110564 0.00066667 F 0.00389482 0.00110564 0.01726990 0.01000000 F 0.00699424 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6645,1.9901,12.3384;3.994,5.1531,11.0801;4.3314,8.4838,12.7224;3.6286,5.467,9.4202;5.6376,4.6293,11.1438;4.2095,1.2239,12.3372;2.0723,2.0106,13.9567;3.7793,6.7251,12.0688;3.405,9.7533,11.9194;6.0457,8.7642,12.4166;4.0431,8.5909,14.4601;2.8235,3.7847,11.7181;1.5308,.9593,11.2171;.5926,.9042,11.5025;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 55 55 -4.21058491 0.00078518 0.00100000 T 0.00030159 0.00066667 T 0.00078518 0.00030159 0.05582575 0.01000000 F 0.01966740 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6589,1.9874,12.3328;4.0161,5.1469,11.0856;4.3232,8.4872,12.7201;3.6734,5.4605,9.4208;5.6582,4.6213,11.1702;4.1954,1.2045,12.3298;2.0715,2.0195,13.9527;3.7925,6.7206,12.0689;3.3492,9.7413,11.9496;6.0225,8.8067,12.3719;4.078,8.5788,14.4652;2.8366,3.7785,11.7071;1.5096,.9672,11.2175;.573,.9189,11.5091;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 56 56 -4.21054744 0.00103811 0.00100000 F 0.00032634 0.00066667 T 0.00103811 0.00032634 0.02563126 0.01000000 F 0.00887958 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6575,1.9871,12.3318;4.0271,5.1429,11.0832;4.3214,8.4851,12.7217;3.6829,5.4673,9.421;5.6676,4.6118,11.1633;4.1915,1.1991,12.3391;2.0651,2.0301,13.95;3.8082,6.7115,12.076;3.3235,9.7249,11.9586;6.0127,8.8286,12.359;4.0875,8.576,14.4686;2.8425,3.7769,11.702;1.5043,.9684,11.2191;.5662,.9298,11.5079;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 57 57 -4.21055402 0.00050568 0.00100000 T 0.00018844 0.00066667 T 0.00050568 0.00018844 0.06734675 0.01000000 F 0.02433362 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.652,1.9806,12.3263;4.052,5.134,11.097;4.3137,8.4904,12.7163;3.728,5.4603,9.4311;5.6906,4.5998,11.1961;4.1771,1.175,12.3333;2.059,2.0278,13.9444;3.8248,6.7043,12.0853;3.2562,9.7031,11.9912;5.981,8.8811,12.2953;4.1382,8.5751,14.4704;2.8566,3.7706,11.702;1.4836,.9816,11.2115;.5453,.9556,11.5012;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 58 58 -4.21045722 0.00097421 0.00100000 T 0.00038279 0.00066667 T 0.00097421 0.00038279 0.06504181 0.01000000 F 0.02386519 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6473,1.9708,12.3195;4.0719,5.1267,11.1173;4.3063,8.4992,12.7089;3.7725,5.4496,9.4462;5.7091,4.5932,11.2409;4.1633,1.1482,12.3175;2.0589,2.015,13.9393;3.8336,6.7019,12.095;3.1987,9.6876,12.0198;5.9492,8.9253,12.2303;4.1907,8.584,14.4679;2.8689,3.762,11.7046;1.4628,.9953,11.201;.5249,.9806,11.4931;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 59 59 -4.21033928 0.00131240 0.00100000 F 0.00039499 0.00066667 T 0.00131240 0.00039499 0.06934174 0.01000000 F 0.02295775 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6429,1.9593,12.3118;4.0815,5.1225,11.1464;4.3033,8.511,12.6991;3.8071,5.4393,9.4698;5.717,4.5894,11.2938;4.154,1.128,12.2965;2.0568,1.9866,13.9327;3.8322,6.7037,12.1119;3.1573,9.6797,12.04;5.9232,8.9541,12.1609;4.248,8.6082,14.4603;2.8722,3.7568,11.7188;1.4501,1.0059,11.1831;.5124,.9949,11.4761;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 60 60 -4.21020678 0.00136118 0.00100000 F 0.00043709 0.00066667 T 0.00136118 0.00043709 0.06643986 0.01000000 F 0.02127434 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6375,1.9499,12.3028;4.0809,5.1228,11.1776;4.3043,8.523,12.6891;3.8331,5.4325,9.4955;5.7138,4.5891,11.3499;4.1495,1.1206,12.2749;2.053,1.9554,13.9244;3.8203,6.7091,12.1321;3.1348,9.682,12.0549;5.9052,8.9634,12.0945;4.3049,8.6371,14.4502;2.8662,3.7559,11.7352;1.446,1.0076,11.1635;.5086,.991,11.4567;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 61 61 -4.21006846 0.00105457 0.00100000 F 0.00044390 0.00066667 T 0.00105457 0.00044390 0.06394588 0.01000000 F 0.02087390 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6322,1.944,12.2961;4.0722,5.1251,11.2074;4.3087,8.5324,12.6795;3.848,5.4287,9.521;5.702,4.5894,11.4019;4.1505,1.1264,12.2628;2.0421,1.9247,13.9154;3.8026,6.7147,12.1542;3.1236,9.6883,12.0689;5.8919,8.9598,12.0305;4.3648,8.6648,14.4383;2.8516,3.7589,11.7535;1.4532,1.0045,11.1416;.5145,.9777,11.43;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 62 62 -4.20992055 0.00125012 0.00100000 F 0.00049155 0.00066667 T 0.00125012 0.00049155 0.08465754 0.01000000 F 0.04095810 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6253,1.9491,12.2915;4.0125,5.145,11.2411;4.332,8.5373,12.6726;3.8078,5.447,9.5522;5.638,4.6033,11.4525;4.1738,1.1898,12.2699;2.0184,1.8876,13.9033;3.746,6.7314,12.1954;3.1849,9.7265,12.053;5.9192,8.8751,11.9821;4.4314,8.7063,14.4263;2.7924,3.7751,11.7701;1.5093,.9668,11.1111;.567,.8991,11.3803;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 63 63 -4.20957994 0.00221475 0.00100000 F 0.00072334 0.00066667 F 0.00221475 0.00072334 0.04432436 0.01000000 F 0.01444753 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6318,1.9527,12.3031;4.0079,5.1417,11.226;4.3353,8.5301,12.6756;3.7746,5.4507,9.542;5.6361,4.5981,11.4082;4.1827,1.1979,12.2898;2.0138,1.8892,13.9108;3.7536,6.7266,12.1872;3.2021,9.7226,12.0368;5.9362,8.8705,12.0192;4.3972,8.694,14.4317;2.7882,3.7803,11.7808;1.5219,.9732,11.1149;.5766,.9118,11.3752;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 64 64 -4.20969333 0.00154760 0.00100000 F 0.00042474 0.00066667 T 0.00154760 0.00042474 0.08980406 0.01000000 F 0.03922727 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6422,1.9695,12.3244;3.9643,5.1478,11.1933;4.3525,8.5131,12.6864;3.6862,5.4706,9.5184;5.5952,4.5998,11.3306;4.2115,1.2541,12.3351;2.003,1.9035,13.9236;3.7402,6.7278,12.1708;3.2872,9.7394,11.9971;5.9923,8.8084,12.109;4.3348,8.6712,14.4441;2.7503,3.7935,11.7773;1.5738,.9584,11.1253;.6245,.8823,11.3659;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 65 65 -4.20983540 0.00105341 0.00100000 F 0.00033509 0.00066667 T 0.00105341 0.00033509 0.13692357 0.01000000 F 0.04139197 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6536,1.9822,12.3352;3.9563,5.1512,11.1409;4.3557,8.4969,12.7062;3.6263,5.4848,9.4776;5.5906,4.6029,11.226;4.2233,1.2682,12.3506;2.0238,1.9477,13.9393;3.7572,6.7236,12.1351;3.355,9.7435,11.9584;6.0346,8.7787,12.2459;4.2165,8.6399,14.4597;2.7559,3.7963,11.754;1.5783,.9483,11.1617;.6309,.8751,11.4107;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 66 66 -4.21019318 0.00127285 0.00100000 F 0.00043519 0.00066667 T 0.00127285 0.00043519 0.30008611 0.01000000 F 0.08830751 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6798,2.0062,12.35;3.9489,5.1615,11.0325;4.3546,8.4611,12.748;3.5133,5.5181,9.3984;5.5876,4.6196,11.0112;4.2434,1.2803,12.3688;2.0825,2.0508,13.9663;3.7973,6.7141,12.063;3.5095,9.7508,11.8892;6.0901,8.7031,12.546;3.9597,8.582,14.4637;2.7872,3.7937,11.6938;1.5727,.9279,11.2472;.6316,.8701,11.5233;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 67 67 -4.21081464 0.00209571 0.00100000 F 0.00068737 0.00066667 F 0.00209571 0.00068737 0.24779975 0.01000000 F 0.07315880 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6549,1.9875,12.3332;3.9608,5.1542,11.119;4.3523,8.4919,12.7151;3.6193,5.4894,9.4583;5.5962,4.6075,11.1947;4.2212,1.266,12.3467;2.0393,1.9767,13.943;3.7666,6.723,12.1186;3.3724,9.7456,11.9522;6.0427,8.7729,12.2982;4.1734,8.6241,14.4659;2.7678,3.7926,11.7298;1.5678,.9397,11.1828;.6234,.8684,11.4437;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 68 68 -4.21032611 0.00104025 0.00100000 F 0.00028008 0.00066667 T 0.00104025 0.00028008 0.03787510 0.01000000 F 0.01119459 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6577,1.991,12.334;3.9629,5.1542,11.1048;4.3514,8.4874,12.7206;3.6084,5.4924,9.4474;5.5985,4.6061,11.1672;4.2229,1.2671,12.3461;2.0482,1.9899,13.9463;3.7753,6.7206,12.1089;3.3868,9.7442,11.9433;6.0493,8.7692,12.3361;4.1392,8.6155,14.468;2.7725,3.7938,11.7237;1.564,.9382,11.1945;.6208,.8699,11.4604;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 69 69 -4.21041844 0.00053027 0.00100000 T 0.00018996 0.00066667 T 0.00053027 0.00018996 0.08952221 0.01000000 F 0.03447775 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.655,1.9991,12.3357;4.0123,5.1335,11.0822;4.3353,8.4818,12.7252;3.6612,5.4682,9.4233;5.6432,4.5719,11.1487;4.2047,1.2425,12.3385;2.0612,2.0235,13.9539;3.8327,6.7067,12.0749;3.3049,9.7107,11.9882;6.0138,8.8588,12.3368;4.1274,8.5578,14.4763;2.8007,3.795,11.7116;1.5232,.9677,11.2135;.5824,.9221,11.4925;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 70 70 -4.21044730 0.00148759 0.00100000 F 0.00050445 0.00066667 T 0.00148759 0.00050445 0.04359759 0.01000000 F 0.01438813 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6503,1.9931,12.3301;4.0051,5.1389,11.1015;4.3384,8.4899,12.7202;3.6678,5.4716,9.4395;5.6361,4.5792,11.1806;4.202,1.2406,12.3373;2.0489,2.0072,13.9455;3.8172,6.7108,12.0957;3.2991,9.7163,11.992;6.011,8.8512,12.2932;4.1687,8.5832,14.4744;2.7958,3.793,11.7177;1.5296,.9585,11.1995;.5879,.9058,11.4741;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 71 71 -4.21038509 0.00082992 0.00100000 T 0.00022363 0.00066667 T 0.00082992 0.00022363 0.08260251 0.01000000 F 0.02950621 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6583,1.9973,12.3368;3.9699,5.1518,11.0863;4.3478,8.4826,12.7266;3.6108,5.4933,9.4306;5.6046,4.6007,11.1459;4.2202,1.2665,12.3551;2.0509,2.017,13.9496;3.7913,6.7178,12.0923;3.3817,9.741,11.9544;6.0473,8.781,12.3616;4.1212,8.5899,14.4734;2.7787,3.7902,11.7008;1.5586,.9384,11.2087;.6167,.8719,11.4793;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 72 72 -4.21049799 0.00133979 0.00100000 F 0.00042879 0.00066667 T 0.00133979 0.00042879 0.06687823 0.01000000 F 0.02306418 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6511,1.9956,12.3326;3.9954,5.1421,11.0958;4.3413,8.4872,12.7228;3.6538,5.4811,9.436;5.6265,4.582,11.1704;4.2063,1.2503,12.3515;2.0421,2.0168,13.945;3.8135,6.7106,12.0967;3.3149,9.7207,11.9887;6.0187,8.8366,12.3046;4.1657,8.5821,14.4762;2.7897,3.791,11.7064;1.5409,.9498,11.2022;.5981,.8935,11.4724;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 73 73 -4.21041443 0.00031548 0.00100000 T 0.00009596 0.00066667 T 0.00031548 0.00009596 0.03635335 0.01000000 F 0.01313626 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6467,1.9958,12.3325;4.0061,5.1376,11.0985;4.3402,8.4876,12.7223;3.6672,5.4835,9.4397;5.635,4.5706,11.1724;4.1995,1.2462,12.3671;2.0246,2.0235,13.9399;3.8295,6.7021,12.1067;3.2785,9.7035,12.0092;6.0027,8.8648,12.2705;4.1975,8.5811,14.4788;2.7945,3.7908,11.7065;1.541,.9496,11.198;.5951,.9025,11.4591;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 74 74 -4.21038446 0.00037576 0.00100000 T 0.00014082 0.00066667 T 0.00037576 0.00014082 0.03321880 0.01000000 F 0.01189138 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6508,1.9956,12.3327;3.9987,5.1411,11.0952;4.3407,8.4873,12.7228;3.6551,5.4791,9.4356;5.6296,4.58,11.1675;4.2048,1.248,12.3519;2.041,2.017,13.9448;3.8175,6.7097,12.0959;3.3096,9.7181,11.9906;6.0167,8.8425,12.3038;4.1655,8.5805,14.4764;2.7927,3.7919,11.7096;1.5391,.9515,11.2022;.5963,.897,11.4725;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 75 75 -4.21042076 0.00029551 0.00100000 T 0.00008013 0.00066667 T 0.00029551 0.00008013 0.02873030 0.01000000 F 0.01054025 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6469,1.9965,12.333;4.0034,5.1385,11.0962;4.3411,8.4873,12.7231;3.6635,5.4849,9.4377;5.6322,4.5712,11.1686;4.2006,1.2489,12.37;2.0229,2.0264,13.9396;3.829,6.7033,12.1044;3.2841,9.7065,12.0086;6.0057,8.8617,12.2765;4.1942,8.5791,14.4794;2.7931,3.7903,11.7038;1.5434,.9474,11.1991;.5979,.8975,11.4612;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 76 76 -4.21040604 0.00029247 0.00100000 T 0.00008182 0.00066667 T 0.00029247 0.00008182 0.06120659 0.01000000 F 0.02168260 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6542,1.9972,12.334;3.9851,5.146,11.0876;4.3447,8.4844,12.7263;3.6332,5.4893,9.4307;5.6168,4.586,11.15;4.2127,1.2591,12.3559;2.0444,2.0222,13.946;3.8102,6.712,12.0935;3.3448,9.728,11.973;6.0329,8.8161,12.3377;4.1392,8.5833,14.4763;2.7853,3.7913,11.7024;1.5482,.9426,11.2078;.6064,.8819,11.48;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 77 77 -4.21047619 0.00045025 0.00100000 T 0.00015086 0.00066667 T 0.00045025 0.00015086 0.05414108 0.01000000 F 0.01879107 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.648,1.9957,12.3323;4.0013,5.1396,11.0976;4.3409,8.4884,12.7222;3.663,5.4809,9.4376;5.6307,4.5746,11.1732;4.202,1.2484,12.3605;2.0305,2.0204,13.9414;3.823,6.7071,12.1008;3.2931,9.7126,12.0028;6.0094,8.8549,12.2836;4.1861,8.5802,14.4778;2.7922,3.791,11.7069;1.5409,.9496,11.1991;.5969,.8962,11.4655;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 78 78 -4.21039801 0.00022225 0.00100000 T 0.00006655 0.00066667 T 0.00022225 0.00006655 0.04769492 0.01000000 F 0.01657390 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6427,1.9947,12.3317;4.0152,5.1339,11.1058;4.338,8.491,12.7191;3.6856,5.4751,9.4441;5.6428,4.5644,11.1897;4.1928,1.2396,12.3695;2.0147,2.0205,13.9368;3.8354,6.7017,12.1082;3.2487,9.6967,12.0304;5.9869,8.8883,12.2359;4.2288,8.5784,14.4783;2.7985,3.7906,11.711;1.5372,.9549,11.1911;.5906,.9095,11.4498;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 79 79 -4.21033989 0.00049271 0.00100000 T 0.00016447 0.00066667 T 0.00049271 0.00016447 0.06515273 0.01000000 F 0.02255742 0.00666667 F Cartesian 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6497,1.9938,12.3323;3.9912,5.1435,11.1007;4.3436,8.4896,12.7214;3.6519,5.4826,9.4404;5.6219,4.5821,11.1762;4.2067,1.2528,12.3579;2.0321,2.0123,13.9413;3.8101,6.7121,12.1018;3.3139,9.7233,11.9923;6.0185,8.8356,12.2907;4.1812,8.5878,14.4759;2.7865,3.791,11.7104;1.547,.9462,11.1964;.6037,.8866,11.4635;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 80 80 CONVERGED -4.21040178 0.00049339 0.00100000 T 0.00014748 0.00066667 T 0.00049339 0.00014748 0.00992318 0.01000000 T 0.00421522 0.00666667 T NOSYM -1 Mo Mo W 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 1.00782500 1.000000 298.150000 2323.3066 17353.8635 18298.8700 1 NOSYM 298.15 44.749 34.955 36.864 116.568 0.889 0.889 30.971 32.748 2.981 2.981 38.103 44.064 3049.37 310.42 3525.73 1.073959 -53.659 -52.580 -44.339 -23.450 -14.231 12.118 81.668 133.789 149.108 153.100 161.046 192.819 211.496 231.063 248.133 256.032 262.579 274.642 307.406 308.781 314.614 317.397 349.821 411.363 659.033 735.280 745.214 806.756 849.776 851.994 911.420 921.896 940.437 954.991 956.719 3613.633 Mo Mo W O O O O O O O O O O H 0.001 -0.032 0.007 0.038 -0.005 0.018 -0.016 0.029 -0.016 0.040 -0.303 -0.044 0.072 0.110 0.138 -0.079 -0.209 -0.271 0.170 -0.190 0.074 -0.119 0.148 -0.257 0.070 0.154 0.073 0.016 -0.015 0.074 -0.071 -0.136 -0.011 0.116 0.044 0.270 -0.250 0.260 -0.022 -0.256 0.468 0.008 -0.006 0.019 -0.015 0.062 0.006 -0.017 -0.032 -0.024 0.011 0.180 0.171 -0.006 0.056 -0.006 0.042 -0.074 -0.127 -0.212 0.290 0.271 0.097 0.024 -0.085 0.126 -0.044 -0.085 -0.075 -0.032 -0.014 0.018 -0.061 0.071 0.003 0.024 -0.072 -0.271 -0.324 -0.015 0.323 -0.317 0.282 0.419 -0.028 -0.042 -0.007 0.062 -0.045 0.038 0.003 0.049 -0.002 -0.229 0.097 0.126 0.037 -0.169 -0.312 -0.079 -0.153 -0.103 -0.025 -0.188 -0.004 0.379 -0.131 0.217 -0.132 -0.198 -0.229 -0.018 0.256 0.083 -0.144 0.230 -0.026 0.080 0.023 0.217 -0.110 0.180 -0.131 -0.129 0.286 -0.169 -0.000 0.054 0.106 0.070 -0.000 -0.212 -0.021 -0.035 0.052 -0.168 -0.078 -0.179 0.098 0.054 -0.407 -0.073 -0.092 0.305 -0.141 0.261 0.051 0.138 0.031 -0.258 -0.021 0.013 0.133 0.000 0.124 0.263 -0.196 -0.298 0.051 0.190 -0.009 -0.009 0.000 0.048 0.108 -0.069 0.334 -0.068 0.044 0.034 0.004 -0.094 -0.012 -0.023 0.021 -0.008 0.010 -0.102 -0.019 -0.023 -0.126 -0.108 -0.042 0.126 0.198 -0.150 0.192 -0.065 0.060 0.020 0.014 -0.048 0.313 0.056 -0.294 0.160 -0.171 0.419 -0.415 0.067 -0.034 -0.165 0.062 0.021 0.056 -0.060 0.079 0.122 -0.322 0.248 0.024 -0.102 0.009 -0.019 0.103 0.019 0.003 -0.011 -0.010 -0.182 0.179 0.068 0.088 0.396 -0.129 -0.073 -0.299 0.164 -0.118 0.028 -0.045 -0.247 0.003 0.149 0.227 0.070 -0.187 0.076 -0.321 0.026 -0.061 0.192 -0.027 0.253 -0.142 -0.024 -0.019 0.000 -0.046 -0.094 0.335 -0.233 -0.037 -0.203 -0.064 -0.074 -0.019 0.019 0.062 0.156 0.008 -0.004 -0.073 -0.004 -0.093 -0.061 0.047 -0.060 -0.243 0.074 -0.033 0.053 -0.066 0.146 0.151 -0.167 0.036 0.196 0.115 0.065 0.349 0.175 -0.049 -0.045 0.007 0.013 -0.240 -0.224 -0.050 -0.499 0.212 -0.073 -0.310 0.174 -0.077 0.002 -0.008 0.072 0.005 0.012 -0.010 -0.000 -0.004 -0.056 0.000 0.039 0.126 0.137 -0.107 -0.002 0.159 -0.081 0.017 -0.107 0.026 -0.011 0.003 -0.005 0.012 0.030 0.015 -0.004 -0.036 -0.010 0.004 -0.023 -0.002 0.054 0.021 0.052 -0.001 -0.173 0.074 0.140 -0.807 0.421 0.020 0.014 -0.049 0.067 -0.086 -0.018 -0.075 0.061 0.060 -0.121 -0.256 -0.011 -0.007 -0.338 -0.201 0.003 -0.018 0.013 0.001 0.166 -0.058 0.088 -0.011 -0.047 0.215 0.304 0.053 -0.048 -0.426 -0.176 0.226 0.343 0.075 -0.016 0.033 0.030 -0.002 -0.083 0.056 -0.091 0.345 -0.159 -0.033 -0.029 0.049 -0.039 0.035 -0.152 0.021 0.002 0.084 0.201 -0.179 -0.253 -0.037 0.102 0.124 -0.022 -0.007 -0.013 -0.009 -0.217 0.058 -0.011 0.029 -0.095 -0.064 -0.233 -0.171 -0.035 0.053 -0.081 0.095 0.466 0.071 0.073 -0.023 0.010 0.001 -0.009 0.000 0.120 -0.550 0.291 -0.017 -0.042 0.093 0.007 0.003 -0.063 -0.031 0.034 -0.016 0.224 0.351 -0.036 -0.060 -0.182 -0.031 -0.013 -0.042 0.008 0.001 -0.295 0.100 0.089 -0.051 0.058 0.112 0.240 0.121 0.004 -0.124 0.008 0.032 -0.099 -0.006 0.021 -0.085 -0.130 -0.003 0.175 -0.107 0.164 -0.604 0.298 -0.003 -0.022 0.008 -0.004 -0.046 0.030 0.005 0.008 0.006 -0.103 -0.129 0.037 0.040 0.069 -0.032 0.059 0.086 0.044 0.070 0.135 0.028 -0.034 0.005 -0.026 0.004 0.004 0.005 -0.001 0.050 0.016 0.006 0.048 0.003 -0.005 -0.134 -0.222 -0.060 0.243 -0.178 0.165 -0.765 0.378 -0.053 -0.004 0.042 0.003 -0.021 -0.004 0.001 0.004 0.002 0.009 0.007 0.002 0.032 0.063 -0.016 -0.054 0.017 -0.134 0.124 0.055 0.126 0.000 -0.010 -0.011 0.014 0.018 0.010 -0.001 0.019 0.010 0.010 0.027 0.000 -0.015 -0.049 -0.064 0.187 -0.072 -0.131 -0.034 0.526 -0.768 0.019 0.000 0.010 0.006 -0.047 -0.001 0.001 0.001 0.002 0.000 0.009 0.016 0.070 0.132 -0.041 0.088 0.148 0.008 -0.125 -0.184 -0.036 -0.010 -0.022 -0.026 0.031 0.038 0.027 -0.006 0.050 0.025 0.021 0.060 -0.002 -0.106 -0.042 -0.137 -0.105 0.029 0.105 -0.245 0.855 -0.188 -0.021 -0.071 -0.029 -0.070 -0.014 -0.079 -0.018 0.011 -0.025 0.109 -0.178 -0.165 0.007 0.285 0.183 0.130 0.242 0.069 0.060 0.206 -0.004 0.336 -0.307 0.464 0.086 0.191 0.113 0.009 -0.004 0.090 0.056 -0.075 -0.025 0.106 -0.000 0.287 -0.123 0.019 -0.047 -0.146 0.176 -0.089 0.039 0.124 0.021 -0.004 0.005 -0.004 -0.005 0.006 -0.015 -0.117 -0.310 -0.048 0.035 0.123 0.058 -0.186 -0.352 -0.125 -0.102 -0.195 -0.029 0.092 -0.152 0.288 0.028 0.081 0.058 0.010 0.020 0.056 0.010 -0.048 -0.017 -0.123 0.040 -0.263 0.179 -0.033 0.079 0.265 -0.474 0.274 -0.016 -0.022 0.018 -0.002 0.082 0.020 0.006 0.063 0.027 -0.049 -0.184 -0.023 -0.040 -0.006 0.036 0.054 0.138 -0.007 -0.016 -0.100 0.027 0.288 0.098 0.013 -0.184 -0.220 -0.223 0.051 -0.397 -0.202 -0.088 -0.362 0.058 0.075 -0.103 -0.209 -0.040 0.012 0.004 -0.136 0.465 -0.223 0.030 0.015 -0.012 -0.047 -0.116 0.005 -0.016 0.016 0.022 0.064 0.255 0.060 0.121 0.378 0.060 -0.062 -0.203 0.020 0.010 0.102 -0.030 0.354 0.050 -0.281 0.003 -0.041 -0.114 -0.016 -0.150 -0.083 0.057 -0.042 0.042 -0.297 0.097 0.127 0.043 0.021 -0.019 0.152 -0.485 0.242 -0.003 0.003 0.004 0.010 0.032 0.004 -0.072 -0.008 -0.009 -0.109 0.022 0.022 -0.022 -0.056 0.106 0.008 0.028 -0.029 -0.022 -0.013 0.000 0.027 0.032 -0.065 0.145 -0.046 -0.445 -0.026 0.138 0.419 0.697 -0.194 0.075 0.087 -0.029 -0.039 0.001 -0.004 0.008 -0.008 0.044 -0.014 0.001 -0.002 -0.004 -0.005 -0.015 0.004 0.010 0.037 -0.058 0.087 -0.011 -0.009 0.010 0.023 -0.101 -0.007 -0.018 0.032 0.026 0.002 0.003 -0.059 0.015 -0.011 -0.526 -0.166 0.300 0.263 -0.385 0.525 0.183 0.195 -0.086 -0.060 0.021 0.021 -0.003 0.002 -0.007 0.000 -0.018 -0.000 0.028 -0.009 0.066 0.008 0.008 -0.025 -0.002 -0.033 -0.017 -0.309 0.150 0.053 -0.024 -0.057 0.379 0.094 0.072 -0.464 -0.400 0.171 -0.076 0.214 0.028 -0.157 -0.048 0.034 0.167 0.016 -0.057 0.021 -0.059 0.164 -0.038 0.259 -0.133 -0.014 0.059 0.021 0.058 0.109 -0.130 0.201 0.039 -0.029 0.063 -0.043 -0.046 0.026 0.010 0.047 0.020 0.378 -0.080 -0.050 -0.014 0.031 -0.388 0.083 -0.008 -0.419 -0.370 0.233 -0.079 -0.235 -0.025 0.128 -0.002 -0.058 -0.148 0.004 0.011 -0.025 0.032 -0.164 0.037 -0.029 -0.046 0.118 0.057 0.038 0.035 0.137 -0.266 0.251 -0.000 0.011 -0.010 0.066 -0.195 -0.164 0.044 0.138 0.045 -0.377 0.231 -0.015 0.117 -0.064 0.393 -0.013 -0.005 0.028 0.025 -0.004 -0.007 -0.550 -0.220 0.209 -0.119 -0.126 -0.159 0.063 -0.081 -0.052 -0.041 -0.242 0.051 -0.009 0.055 0.097 0.002 -0.004 0.007 0.002 -0.012 0.006 0.005 -0.216 0.082 0.159 0.180 -0.064 -0.004 -0.015 -0.006 -0.182 -0.077 -0.047 0.084 -0.058 0.083 0.109 -0.045 -0.086 -0.107 0.172 0.033 -0.031 0.013 0.076 0.012 0.004 0.010 -0.007 0.017 0.013 0.006 0.007 -0.010 -0.786 0.331 -0.019 -0.057 0.031 -0.087 -0.036 -0.109 -0.038 0.068 0.080 0.062 0.009 0.016 -0.003 0.001 0.004 0.001 0.000 -0.005 0.016 -0.015 -0.001 0.002 -0.004 -0.019 -0.017 -0.027 0.001 0.035 -0.008 -0.070 -0.032 0.006 -0.010 0.004 -0.010 -0.004 0.002 0.001 -0.003 -0.012 -0.059 -0.139 0.044 -0.359 -0.396 -0.460 -0.117 0.264 0.608 0.004 0.024 -0.009 0.011 0.026 0.001 0.002 0.007 0.002 -0.000 -0.005 0.007 -0.009 -0.005 0.001 0.046 -0.023 0.005 -0.011 -0.009 0.011 -0.009 -0.122 -0.061 0.013 -0.019 0.008 -0.020 -0.007 0.004 0.001 -0.004 -0.024 -0.070 -0.175 0.066 -0.038 0.020 0.057 -0.222 -0.519 -0.782 -0.018 0.001 -0.024 0.009 0.025 0.002 0.002 0.006 0.002 -0.001 -0.004 0.002 -0.004 -0.005 0.000 -0.009 -0.002 0.009 0.005 0.004 0.035 -0.008 -0.115 -0.057 0.012 -0.018 0.008 -0.020 -0.007 0.004 0.001 -0.004 -0.023 -0.063 -0.153 0.062 0.104 0.043 0.018 0.275 0.513 0.771 0.008 -0.045 0.032 -0.063 0.039 0.097 0.010 0.037 0.014 -0.013 0.026 -0.207 0.176 -0.059 -0.028 -0.049 0.036 -0.014 0.011 0.007 -0.057 -0.026 -0.652 -0.349 0.076 -0.108 0.051 -0.126 -0.042 0.024 0.009 -0.020 -0.146 0.199 0.450 -0.188 -0.034 -0.026 -0.032 -0.044 -0.026 -0.053 -0.000 -0.000 0.000 -0.000 0.000 0.001 -0.018 0.039 -0.095 -0.000 0.000 -0.002 0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.001 -0.011 0.008 0.358 -0.450 0.280 -0.094 -0.035 0.056 -0.056 0.041 0.749 0.001 0.002 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.002 -0.001 -0.099 0.019 0.027 0.000 0.001 0.001 0.000 0.001 0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 0.012 0.013 0.003 0.309 -0.349 0.186 0.761 0.157 -0.191 0.058 -0.028 -0.304 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.007 0.006 0.004 0.131 -0.061 0.121 -0.001 -0.002 -0.001 -0.150 0.147 -0.695 -0.622 0.213 -0.039 0.032 -0.017 0.000 0.012 -0.001 -0.030 -0.007 0.024 0.003 -0.005 0.008 -0.003 0.009 0.002 -0.002 -0.001 0.001 0.009 -0.019 -0.019 -0.000 0.001 -0.002 -0.001 0.003 0.017 0.012 0.142 -0.049 -0.100 0.006 -0.004 0.005 -0.000 -0.000 -0.000 -0.006 0.007 -0.029 -0.034 0.012 -0.002 -0.587 0.279 0.002 -0.241 0.011 0.591 0.000 0.002 0.000 -0.002 0.003 -0.002 0.003 0.001 -0.001 -0.000 0.000 0.004 -0.009 0.007 0.007 -0.028 0.022 0.021 -0.062 -0.302 -0.197 0.002 -0.003 0.003 0.021 -0.026 -0.031 0.012 0.038 0.013 0.019 -0.020 0.123 -0.143 0.052 0.001 -0.016 0.008 -0.001 0.004 0.000 -0.013 0.021 0.220 0.107 0.313 -0.387 0.220 -0.526 -0.116 0.132 0.047 -0.039 -0.538 0.010 0.025 -0.008 0.000 0.001 0.001 -0.000 -0.003 -0.004 0.038 -0.008 0.056 -0.049 0.012 0.051 -0.001 -0.003 -0.001 -0.080 0.088 -0.448 0.487 -0.168 0.013 -0.375 0.177 -0.017 0.140 0.000 -0.397 0.014 0.204 0.105 0.033 -0.038 0.024 -0.056 -0.010 0.015 0.005 -0.003 -0.055 -0.111 -0.261 0.098 0.015 0.022 0.024 0.004 -0.039 -0.070 -0.044 0.041 -0.084 -0.055 -0.008 0.050 -0.000 -0.002 -0.001 -0.066 0.076 -0.380 0.412 -0.138 0.009 0.473 -0.230 0.025 -0.181 -0.003 0.515 0.013 0.185 0.093 0.035 -0.041 0.025 -0.060 -0.011 0.016 0.006 -0.003 -0.060 0.004 0.015 -0.003 -0.023 -0.032 -0.032 -0.011 0.037 0.078 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.060 0.005 -0.016 -0.961 -0.072 0.261 -53.658751 -52.579840 -44.338904 -23.449898 -14.230911 12.117673 81.667841 133.788705 149.108350 153.099623 161.046452 192.818905 211.495986 231.063392 248.132819 256.032264 262.579310 274.642400 307.405585 308.781170 314.613504 317.397010 349.821102 411.363006 659.032591 735.279686 745.213576 806.756400 849.776131 851.993628 911.420308 921.896371 940.436944 954.990876 956.718706 3613.632552 346.258176 98.150630 245.501746 922.791433 0.000000 0.000000 43.443359 838.592832 163.090906 296.500210 265.997672 1908.577446 548.599388 389.161095 591.301301 165.884235 869.331774 224.299615 123.888550 85.993745 31.471199 79.712459 222.910517 268.936256 5670.754620 7823.706088 7319.372025 4402.630172 2193.515270 2165.552274 1756.901229 1895.076593 68.850949 313.912925 361.309607 443.458516 -4.657133 -1.293571 -2.728460 -5.424036 0.000000 0.000000 0.889309 28.122159 6.095506 11.378295 10.737596 92.243860 29.082753 22.539207 36.776561 10.645790 57.216874 15.440956 9.545990 6.655731 2.481811 6.341721 19.545853 27.730178 936.754564 1441.926637 1367.201890 890.292459 467.221975 462.469492 401.369270 437.912098 16.229969 75.142647 86.644669 401.675237 -53.659 -52.580 -44.339 -23.450 -14.231 53.604 23.097 18.492 28.553 -7.134 0.005 0.019 0.048 -0.041 0.010 0.074 -0.014 0.010 -0.041 0.019 -0.007 -0.024 0.027 0.052 -0.019 5.394 1.106 3.064 5.955 0.812 0.00229146 0.00047577 0.00033466 0.00147955 -0.00004638 21.072767 23.567037 25.860051 47.956065 24.082342 1.000000 298.150000 2323.3066 17353.8635 18298.8700 1 NOSYM 298.15 44.749 34.955 53.820 133.524 0.889 0.889 32.753 34.530 2.981 2.981 44.048 50.010 535.7139999999999 AuxInfo=1/1/N:2;1;13;4;5;6;7;8;9;10;11;12;3/rA:14nMoMoWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6497,1.9938,12.3323;3.9912,5.1435,11.1007;4.3436,8.4896,12.7214;3.6519,5.4826,9.4404;5.6219,4.5821,11.1762;4.2067,1.2528,12.3579;2.0321,2.0123,13.9413;3.8101,6.7121,12.1018;3.3139,9.7233,11.9923;6.0185,8.8356,12.2907;4.1812,8.5878,14.4759;2.7865,3.791,11.7104;1.547,.9462,11.1964;.6037,.8866,11.4635;/R:/0/N:1,2,13,6,7,4,5,9,10,11,12,8,3/E:(4,5)(6,7)(8,9,10)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 -8.320 -8.086 -7.997 -7.813 -7.672 -7.534 -7.490 -6.752 -6.737 -6.371 -3.889 -3.759 -3.299 -3.062 -2.855 -1.997 -1.615 -1.521 -1.272 -1.176 A A A A A A A A A A A A A A A A A A A A 0.00000000020875 0.00008310615881 0.00007784781226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 42 42 74 8 8 8 8 8 8 8 8 8 8 1 2.649702 1.993846 12.332265 3.991195 5.143480 11.100682 4.343558 8.489565 12.721445 3.651939 5.482610 9.440387 5.621873 4.582143 11.176230 4.206722 1.252772 12.357934 2.032112 2.012283 13.941329 3.810146 6.712105 12.101772 3.313898 9.723298 11.992322 6.018478 8.835638 12.290671 4.181176 8.587850 14.475944 2.786522 3.790987 11.710444 1.547014 0.946245 11.196363 0.603664 0.886573 11.463505 1 3 -3 2.649702 1.993846 12.332265 Rho 0.1240649E+06 3,-3 2 3 -3 3.991195 5.143480 11.100682 Rho 0.1240649E+06 3,-3 3 3 -3 4.343558 8.489565 12.721445 Rho 0.4361416E+07 3,-3 4 3 -3 3.651939 5.482610 9.440387 Rho 0.3194840E+03 3,-3 5 3 -3 5.621873 4.582143 11.176230 Rho 0.3194922E+03 3,-3 6 3 -3 4.206722 1.252772 12.357934 Rho 0.3195000E+03 3,-3 7 3 -3 2.032112 2.012283 13.941329 Rho 0.3195026E+03 3,-3 8 3 -3 3.810146 6.712105 12.101772 Rho 0.3188268E+03 3,-3 9 3 -3 3.313898 9.723298 11.992322 Rho 0.3192271E+03 3,-3 10 3 -3 6.018478 8.835638 12.290671 Rho 0.3192336E+03 3,-3 11 3 -3 4.181176 8.587850 14.475944 Rho 0.3192295E+03 3,-3 12 3 -3 2.786522 3.790987 11.710444 Rho 0.3189274E+03 3,-3 13 3 -3 1.547014 0.946245 11.196363 Rho 0.3188022E+03 3,-3 14 3 -3 0.603664 0.886573 11.463505 Rho 0.4555840E+00 3,-3 15 3 -1 3.367882 4.419482 11.421849 Rho 0.1399319E+00 |GRAD(Rho)| 0.2377165E-12 GRAD(Rho)x 0.1368325E-12 GRAD(Rho)y 0.1784032E-12 GRAD(Rho)z -0.7719007E-13 Laplacian 0.5832085E+00 (-1/4)Del**2(Rho)) -0.1458021E+00 Diamond 0.1079819E+01 Metallicity 0.4456399E+01 Ellipticity 0.1589450E-01 Gb(Abramov) 0.2054935E+00 Vb(Abramov) -0.2651849E+00 Hb(Abramov) -0.5969137E-01 Ex_ueg -0.5365467E-01 Ec_ueg -0.7802162E-02 Delta_ex -0.6149427E-01 Delta_ec 0.1490759E-01 Delta_et -0.1961589E+00 Pxc 0.6876898E+01 Qxc -0.4125032E+01 3,-1 16 3 -1 2.320612 2.003068 13.195587 Rho 0.2359469E+00 |GRAD(Rho)| 0.8493207E-15 GRAD(Rho)x 0.1671569E-15 GRAD(Rho)y -0.8191173E-15 GRAD(Rho)z -0.1498367E-15 Laplacian 0.8319780E+00 (-1/4)Del**2(Rho)) -0.2079945E+00 Diamond 0.2928288E+01 Metallicity 0.7462057E+01 Ellipticity 0.1007714E-01 Gb(Abramov) 0.3973408E+00 Vb(Abramov) -0.5866871E+00 Hb(Abramov) -0.1893463E+00 Ex_ueg -0.1076806E+00 Ec_ueg -0.1415939E-01 Delta_ex -0.1003220E+00 Delta_ec 0.1891433E-01 Delta_et -0.2637468E+00 Pxc 0.7604892E+01 Qxc -0.5304021E+01 3,-1 17 3 -1 3.484186 1.596551 12.348251 Rho 0.2354184E+00 |GRAD(Rho)| 0.9259181E-15 GRAD(Rho)x -0.7318365E-16 GRAD(Rho)y 0.2992940E-15 GRAD(Rho)z -0.8731504E-15 Laplacian 0.8261766E+00 (-1/4)Del**2(Rho)) -0.2065441E+00 Diamond 0.2891888E+01 Metallicity 0.7486424E+01 Ellipticity 0.1198833E-01 Gb(Abramov) 0.3954089E+00 Vb(Abramov) -0.5842737E+00 Hb(Abramov) -0.1888648E+00 Ex_ueg -0.1073591E+00 Ec_ueg -0.1412298E-01 Delta_ex -0.9951997E-01 Delta_ec 0.1871525E-01 Delta_et -0.2606079E+00 Pxc 0.7601735E+01 Qxc -0.5317588E+01 3,-1 18 3 -1 4.068318 7.546659 12.387446 Rho 0.1298664E+00 |GRAD(Rho)| 0.1688065E-15 GRAD(Rho)x 0.2392021E-16 GRAD(Rho)y 0.1344140E-15 GRAD(Rho)z -0.9927904E-16 Laplacian 0.5734171E+00 (-1/4)Del**2(Rho)) -0.1433543E+00 Diamond 0.9862652E+00 Metallicity 0.4002248E+01 Ellipticity 0.1345411E-01 Gb(Abramov) 0.1911927E+00 Vb(Abramov) -0.2390312E+00 Hb(Abramov) -0.4783846E-01 Ex_ueg -0.4857143E-01 Ec_ueg -0.7167421E-02 Delta_ex -0.5956479E-01 Delta_ec 0.1526202E-01 Delta_et -0.1991529E+00 Pxc 0.6776696E+01 Qxc -0.3902813E+01 3,-1 19 3 -1 4.256638 8.545593 13.670072 Rho 0.2270871E+00 |GRAD(Rho)| 0.3453588E-15 GRAD(Rho)x -0.1729641E-15 GRAD(Rho)y 0.2551128E-15 GRAD(Rho)z 0.1557999E-15 Laplacian 0.8265862E+00 (-1/4)Del**2(Rho)) -0.2066465E+00 Diamond 0.2734514E+01 Metallicity 0.7046592E+01 Ellipticity 0.1288030E-01 Gb(Abramov) 0.3804567E+00 Vb(Abramov) -0.5542668E+00 Hb(Abramov) -0.1738101E+00 Ex_ueg -0.1023234E+00 Ec_ueg -0.1355105E-01 Delta_ex -0.9843692E-01 Delta_ec 0.1855120E-01 Delta_et -0.2563516E+00 Pxc 0.7550958E+01 Qxc -0.5306229E+01 3,-1 20 3 -1 3.788194 9.158756 12.328744 Rho 0.2271701E+00 |GRAD(Rho)| 0.1993224E-14 GRAD(Rho)x -0.1347718E-14 GRAD(Rho)y 0.1069023E-14 GRAD(Rho)z -0.1006871E-14 Laplacian 0.8272204E+00 (-1/4)Del**2(Rho)) -0.2068051E+00 Diamond 0.2737918E+01 Metallicity 0.7045477E+01 Ellipticity 0.1278631E-01 Gb(Abramov) 0.3807102E+00 Vb(Abramov) -0.5546152E+00 Hb(Abramov) -0.1739051E+00 Ex_ueg -0.1023733E+00 Ec_ueg -0.1355673E-01 Delta_ex -0.9852237E-01 Delta_ec 0.1856453E-01 Delta_et -0.2565447E+00 Pxc 0.7551473E+01 Qxc -0.5307022E+01 3,-1 21 3 -1 2.046274 1.446137 11.752712 Rho 0.1508044E+00 |GRAD(Rho)| 0.6277231E-14 GRAD(Rho)x 0.4212017E-14 GRAD(Rho)y 0.2605040E-14 GRAD(Rho)z 0.3856981E-14 Laplacian 0.5703169E+00 (-1/4)Del**2(Rho)) -0.1425792E+00 Diamond 0.1175780E+01 Metallicity 0.5162424E+01 Ellipticity 0.1104017E+00 Gb(Abramov) 0.2177285E+00 Vb(Abramov) -0.2928779E+00 Hb(Abramov) -0.7514932E-01 Ex_ueg -0.5928395E-01 Ec_ueg -0.8495028E-02 Delta_ex -0.6145173E-01 Delta_ec 0.1467325E-01 Delta_et -0.1959914E+00 Pxc 0.6978664E+01 Qxc -0.4188011E+01 3,-1 22 3 -1 3.811328 5.324878 10.210234 Rho 0.2335123E+00 |GRAD(Rho)| 0.4337843E-10 GRAD(Rho)x -0.8557371E-11 GRAD(Rho)y 0.8529851E-11 GRAD(Rho)z -0.4166175E-10 Laplacian 0.8188640E+00 (-1/4)Del**2(Rho)) -0.2047160E+00 Diamond 0.2839020E+01 Metallicity 0.7451628E+01 Ellipticity 0.7725237E-02 Gb(Abramov) 0.3907219E+00 Vb(Abramov) -0.5767278E+00 Hb(Abramov) -0.1860059E+00 Ex_ueg -0.1062017E+00 Ec_ueg -0.1399179E-01 Delta_ex -0.9843458E-01 Delta_ec 0.1859964E-01 Delta_et -0.2589219E+00 Pxc 0.7590286E+01 Qxc -0.5292285E+01 3,-1 23 3 -1 3.906962 5.978638 11.624319 Rho 0.1546393E+00 |GRAD(Rho)| 0.4503807E-11 GRAD(Rho)x 0.3916470E-12 GRAD(Rho)y -0.3797206E-11 GRAD(Rho)z -0.2390004E-11 Laplacian 0.6514775E+00 (-1/4)Del**2(Rho)) -0.1628694E+00 Diamond 0.1351918E+01 Metallicity 0.4712450E+01 Ellipticity 0.4935671E-02 Gb(Abramov) 0.2364985E+00 Vb(Abramov) -0.3101277E+00 Hb(Abramov) -0.7362916E-01 Ex_ueg -0.6130249E-01 Ec_ueg -0.8741152E-02 Delta_ex -0.7032209E-01 Delta_ec 0.1610558E-01 Delta_et -0.2145700E+00 Pxc 0.7013090E+01 Qxc -0.4366319E+01 3,-1 24 3 -1 4.865627 4.843001 11.139187 Rho 0.2345147E+00 |GRAD(Rho)| 0.2034582E-13 GRAD(Rho)x 0.1032388E-13 GRAD(Rho)y -0.5456952E-14 GRAD(Rho)z 0.1666108E-13 Laplacian 0.8269706E+00 (-1/4)Del**2(Rho)) -0.2067427E+00 Diamond 0.2887067E+01 Metallicity 0.7431442E+01 Ellipticity 0.6466079E-02 Gb(Abramov) 0.3938945E+00 Vb(Abramov) -0.5810462E+00 Hb(Abramov) -0.1871518E+00 Ex_ueg -0.1068100E+00 Ec_ueg -0.1406075E-01 Delta_ex -0.9954780E-01 Delta_ec 0.1881070E-01 Delta_et -0.2621264E+00 Pxc 0.7596319E+01 Qxc -0.5292085E+01 3,-1 25 3 -1 2.736678 2.940854 12.004123 Rho 0.1414655E+00 |GRAD(Rho)| 0.6619160E-15 GRAD(Rho)x 0.5449810E-17 GRAD(Rho)y -0.6611194E-15 GRAD(Rho)z -0.3200429E-16 Laplacian 0.5912818E+00 (-1/4)Del**2(Rho)) -0.1478204E+00 Diamond 0.1111029E+01 Metallicity 0.4476131E+01 Ellipticity 0.1519762E-01 Gb(Abramov) 0.2088242E+00 Vb(Abramov) -0.2698280E+00 Hb(Abramov) -0.6100379E-01 Ex_ueg -0.5444011E-01 Ec_ueg -0.7899440E-02 Delta_ex -0.6253145E-01 Delta_ec 0.1510890E-01 Delta_et -0.1992034E+00 Pxc 0.6891642E+01 Qxc -0.4138715E+01 3,-1 26 3 -1 5.249059 8.679433 12.489815 Rho 0.2276099E+00 |GRAD(Rho)| 0.4523432E-08 GRAD(Rho)x 0.4294562E-08 GRAD(Rho)y 0.9011570E-09 GRAD(Rho)z -0.1098220E-08 Laplacian 0.8303283E+00 (-1/4)Del**2(Rho)) -0.2075821E+00 Diamond 0.2756893E+01 Metallicity 0.7041771E+01 Ellipticity 0.1294320E-01 Gb(Abramov) 0.3820123E+00 Vb(Abramov) -0.5564425E+00 Hb(Abramov) -0.1744302E+00 Ex_ueg -0.1026376E+00 Ec_ueg -0.1358683E-01 Delta_ex -0.9895525E-01 Delta_ec 0.1864717E-01 Delta_et -0.2578069E+00 Pxc 0.7554201E+01 Qxc -0.5306715E+01 3,-1 27 3 -1 0.815572 0.902503 11.406931 Rho 0.3298595E+00 |GRAD(Rho)| 0.1183738E-13 GRAD(Rho)x 0.3529969E-14 GRAD(Rho)y 0.1129251E-13 GRAD(Rho)z -0.3769769E-15 Laplacian -0.1735381E+01 (-1/4)Del**2(Rho)) 0.4338453E+00 Diamond 0.6288918E+01 Metallicity -0.6253167E+01 Ellipticity 0.2179459E-02 Gb(Abramov) 0.1629210E+00 Vb(Abramov) -0.7596873E+00 Hb(Abramov) -0.5967663E+00 Ex_ueg -0.1683283E+00 Ec_ueg -0.2087278E-01 Delta_ex 0.1748868E+00 Delta_ec 0.6054212E-01 Delta_et -0.1455158E+01 Pxc 0.8064489E+01 Qxc 0.2888679E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 17 16 25 21 22 24 23 15 18 20 26 19 27 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 1.724575 1.723613 1.906593 1.898332 1.728202 1.726244 1.869637 1.911095 1.956499 1.764629 1.763715 1.764736 0.982260 1.724649 1.723680 1.906905 1.899548 1.728262 1.726303 1.869926 1.911469 1.956639 1.764711 1.763804 1.764828 0.982480 21 21 23 23 21 21 23 23 23 22 23 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Mo Mo W O O O O O O O O O O H 2.2889 2.2934 2.2458 -0.7110 -0.7082 -0.6998 -0.7019 -1.0050 -0.8730 -0.8710 -0.8705 -0.9840 -0.7394 0.3357 1.9645 1.9461 2.1043 1.9843 1.9849 1.9859 1.9854 1.9361 1.9571 1.9578 1.9575 1.9437 1.8907 0.5697 6.1167 6.1291 6.1801 4.6923 4.6885 4.6791 4.6812 5.0424 4.8836 4.8807 4.8807 5.0142 4.8174 0.0946 3.6300 3.6314 3.4443 0.0343 0.0347 0.0348 0.0353 0.0265 0.0324 0.0326 0.0324 0.0261 0.0312 0.0000 0.0000 0.0000 14.0255 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 W O O O O O O O O O O H 3.106447 3.108905 2.359166 -0.982665 -0.981961 -0.973522 -0.969736 -1.130382 -0.918427 -0.914912 -0.916183 -1.237421 -0.681116 0.131808 2.276275 2.327787 1.921339 -0.735802 -0.742329 -0.716663 -0.718044 -0.863155 -0.808288 -0.808981 -0.802344 -0.955601 -0.792564 0.418370 -2.288062 2.313639 1.974154 -0.778181 -0.678445 0.395646 0.475125 -0.917375 -0.801366 -0.832463 -0.829048 0.250372 0.300390 0.415615 -26.38893443 -41.54015705 -61.10054256 78.45531728 338.15252329 -218.76940803 -365.95411754 65.18976485 -586.12801219 -403.34228814 -79.7355 106.8317 -52.6805 -85.8926 -3.0940 -114.5709 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 0 Mar08-2024 18:36:22 Nodes: 1 Procs: 1 Mar08-2024 18:36:23 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Mar08-2024 18:36:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 18:36:25 Nodes: 1 Procs: 1 Mar08-2024 18:36:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 18:36:28 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -4.19785509 -4.20903492 -4.21042931 -4.21079606 -4.21084879 -4.21080436 -4.21064837 -4.21074151 -4.21085435 -4.21090713 -4.21097194 -4.21097713 -4.21096305 -4.21095245 -4.21094501 -4.21091898 -4.21090468 -4.21087005 -4.21080668 -4.21076364 -4.21067010 -4.21057894 -4.21050014 -4.21043861 -4.21056014 -4.21080740 -4.21085680 -4.21079688 -4.21065792 -4.21070114 -4.21067491 -4.21071030 -4.21073363 -4.21083563 -4.21089216 -4.21084604 -4.21091319 -4.21094645 -4.21094179 -4.21093432 -4.21089012 -4.21090672 -4.21090622 -4.21085994 -4.21084035 -4.21084526 -4.21080009 -4.21084884 -4.21084975 -4.21076315 -4.21069449 -4.21057016 -4.21050404 -4.21052141 -4.21058491 -4.21054744 -4.21055402 -4.21045722 -4.21033928 -4.21020678 -4.21006846 -4.20992055 -4.20957994 -4.20969333 -4.20983540 -4.21019318 -4.21081464 -4.21032611 -4.21041844 -4.21044730 -4.21038509 -4.21049799 -4.21041443 -4.21038446 -4.21042076 -4.21040604 -4.21047619 -4.21039801 -4.21033989 -4.21040178 GEOMETRY CONVERGED