ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:14:42 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 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:14:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 0.53 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 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 0 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:14:44 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 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 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 0 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 20:14:44 Nodes: 1 Procs: 1 Mar13-2024 20:14:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:14:47 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5851,1.8638,12.2097;4.3264,4.9762,11.403;4.35,8.2976,12.7866;3.7652,5.5984,9.8985;5.8359,4.2066,11.0949;3.9105,.854,11.7703;2.1843,1.5499,13.855;4.6041,6.4049,12.6264;3.3821,8.8757,11.4831;5.9953,9.2357,12.7178;3.5162,8.6112,14.2603;3.0634,3.7095,12.0384;1.1379,1.4202,11.0673;.2447,1.4931,11.4706;6.4118,9.4276,13.5867;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 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.W ADF 2019 Mar13-2024 20:14:45 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar13-2024 20:14:43 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar13-2024 20:14:42 1 1 Hydrogen TZP 1 1 -4.27900758 0.02413306 0.00100000 F 0.00848694 0.00066667 F 0.02413306 0.00848694 0.07199014 0.01000000 F 0.02481622 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5763,1.8693,12.2162;4.2988,4.9844,11.382;4.3697,8.3072,12.7888;3.7319,5.6043,9.871;5.8143,4.2171,11.0588;3.9238,.8567,11.8209;2.1605,1.5786,13.8701;4.5915,6.4151,12.5975;3.4131,8.9302,11.4875;6.0166,9.2341,12.7483;3.5225,8.6121,14.2658;3.0465,3.7113,12.0176;1.1588,1.3674,11.0698;.2571,1.4211,11.4546;6.4315,9.4155,13.6196;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 2 2 -4.28007545 0.00532307 0.00100000 F 0.00206912 0.00066667 F 0.00532307 0.00206912 0.09743727 0.01000000 F 0.03382119 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5674,1.8805,12.2316;4.2734,4.9938,11.3469;4.3846,8.311,12.798;3.6939,5.6115,9.839;5.7887,4.2299,11.0117;3.9385,.8694,11.9184;2.1033,1.6439,13.882;4.5824,6.425,12.5542;3.4238,8.9821,11.5229;6.0293,9.2325,12.7693;3.5523,8.5855,14.2902;3.0325,3.7153,11.986;1.2007,1.3047,11.0673;.2832,1.3428,11.4144;6.4589,9.3965,13.6367;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 3 3 -4.28069908 0.00339145 0.00100000 F 0.00159268 0.00066667 F 0.00339145 0.00159268 0.11863806 0.01000000 F 0.04379745 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5623,1.8907,12.2525;4.2329,5.0094,11.3013;4.4014,8.3205,12.8038;3.6312,5.6239,9.8013;5.7476,4.2537,10.9481;3.9627,.8951,12.037;2.0397,1.719,13.8928;4.5592,6.4421,12.4984;3.4553,9.0532,11.5523;6.0566,9.2161,12.8088;3.5749,8.5636,14.3041;3.0115,3.7189,11.9482;1.2568,1.2244,11.0719;.3226,1.243,11.373;6.4979,9.3507,13.6752;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 4 4 -4.28129051 0.00433798 0.00100000 F 0.00143788 0.00066667 F 0.00433798 0.00143788 0.11533775 0.01000000 F 0.04035960 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5576,1.9013,12.2727;4.1945,5.0245,11.2638;4.416,8.3265,12.8103;3.5706,5.6398,9.7735;5.7066,4.275,10.8894;3.9845,.9285,12.1524;1.9729,1.7829,13.8962;4.5381,6.4557,12.4553;3.4797,9.1083,11.5818;6.0832,9.196,12.8353;3.5987,8.5455,14.3188;2.9891,3.7242,11.9189;1.3167,1.156,11.0721;.3694,1.1536,11.3287;6.5352,9.3066,13.6994;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 5 5 -4.28155582 0.00476155 0.00100000 F 0.00143813 0.00066667 F 0.00476155 0.00143813 0.04667382 0.01000000 F 0.01360936 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5562,1.9044,12.2819;4.1904,5.0263,11.2519;4.416,8.325,12.8164;3.5622,5.6416,9.7639;5.7015,4.278,10.8734;3.9879,.9356,12.199;1.9436,1.8081,13.8958;4.5354,6.4578,12.4424;3.4648,9.1159,11.606;6.0841,9.1953,12.8308;3.6155,8.529,14.3354;2.9869,3.7244,11.909;1.3366,1.1412,11.0687;.3838,1.1435,11.3044;6.5479,9.2984,13.6895;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 6 6 -4.28158400 0.00297835 0.00100000 F 0.00090020 0.00066667 F 0.00297835 0.00090020 0.29262209 0.01000000 F 0.09047619 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5499,1.9367,12.3385;4.1252,5.0535,11.1567;4.432,8.32,12.839;3.4484,5.671,9.6917;5.6305,4.3215,10.7287;4.0138,1.0279,12.4916;1.7797,1.966,13.8849;4.4934,6.48,12.3434;3.472,9.2083,11.7065;6.1251,9.1457,12.8668;3.6722,8.4438,14.3861;2.9536,3.7338,11.8396;1.4852,1.0201,11.0826;.5111,1.0092,11.1997;6.6206,9.1871,13.7126;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 7 7 -4.28148718 0.00255617 0.00100000 F 0.00120140 0.00066667 F 0.00255617 0.00120140 0.09501426 0.01000000 F 0.03388871 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5543,1.9272,12.3222;4.1592,5.04,11.1851;4.4206,8.316,12.8346;3.4992,5.6594,9.7126;5.6666,4.3016,10.7733;4.0046,.9859,12.3966;1.8386,1.9216,13.8958;4.5132,6.4662,12.378;3.4511,9.1653,11.6796;6.1025,9.1655,12.8465;3.6531,8.4611,14.3768;2.9713,3.7306,11.8599;1.4295,1.0728,11.0751;.4615,1.0826,11.2353;6.5874,9.2286,13.6971;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 8 8 -4.28153254 0.00124006 0.00100000 F 0.00050300 0.00066667 T 0.00124006 0.00050300 0.04612578 0.01000000 F 0.01648864 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5599,1.924,12.3149;4.1746,5.0344,11.1926;4.4143,8.3128,12.8304;3.5199,5.6545,9.7178;5.6838,4.2957,10.7862;4.0018,.967,12.3505;1.8745,1.9055,13.9024;4.5199,6.4595,12.3896;3.4505,9.1485,11.6604;6.0931,9.1685,12.8465;3.6332,8.4673,14.3654;2.981,3.7287,11.864;1.4021,1.0995,11.078;.439,1.122,11.2656;6.5654,9.2366,13.7042;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 9 9 -4.28154879 0.00078203 0.00100000 T 0.00025748 0.00066667 T 0.00078203 0.00025748 0.01293900 0.01000000 F 0.00624061 0.00666667 T Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5613,1.927,12.3179;4.1704,5.0364,11.1835;4.4152,8.3113,12.8302;3.5124,5.6579,9.7107;5.6797,4.2999,10.7733;4.005,.973,12.3632;1.8713,1.9177,13.9035;4.5162,6.4599,12.3819;3.4582,9.1551,11.6605;6.0967,9.1617,12.8555;3.6297,8.4626,14.3633;2.979,3.7293,11.8555;1.4086,1.0916,11.0834;.4452,1.116,11.2698;6.5641,9.225,13.7163;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 10 10 -4.28156069 0.00072824 0.00100000 T 0.00021817 0.00066667 T 0.00072824 0.00021817 0.04257839 0.01000000 F 0.01344794 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5655,1.9227,12.3115;4.1764,5.0343,11.1885;4.4135,8.3122,12.8241;3.5229,5.6559,9.7138;5.6872,4.2984,10.783;4.0046,.961,12.3206;1.9032,1.9017,13.9087;4.5178,6.4579,12.388;3.4711,9.1491,11.6378;6.0954,9.1615,12.8661;3.6104,8.474,14.3468;2.9835,3.727,11.857;1.3859,1.1046,11.0906;.4269,1.1333,11.2981;6.5486,9.2309,13.7338;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 11 11 -4.28164727 0.00059640 0.00100000 T 0.00017087 0.00066667 T 0.00059640 0.00017087 0.01760361 0.01000000 F 0.00524332 0.00666667 T Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5648,1.9253,12.3141;4.1752,5.0353,11.1817;4.4142,8.3104,12.826;3.5201,5.6576,9.708;5.6858,4.3001,10.7746;4.0047,.9651,12.3382;1.8941,1.9143,13.9079;4.5173,6.4582,12.3817;3.4677,9.1517,11.6461;6.0957,9.1606,12.8677;3.615,8.4652,14.3515;2.9831,3.727,11.85;1.3922,1.0982,11.0925;.432,1.1276,11.2939;6.551,9.2278,13.7346;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 12 12 -4.28164371 0.00061478 0.00100000 T 0.00015010 0.00066667 T 0.00061478 0.00015010 0.01115251 0.01000000 F 0.00466599 0.00666667 T Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5638,1.9255,12.3123;4.1812,5.0333,11.1811;4.4133,8.3078,12.8275;3.5309,5.6562,9.7054;5.6926,4.2971,10.7787;4.0007,.9607,12.3332;1.8978,1.9179,13.9081;4.5213,6.4562,12.3817;3.4595,9.1453,11.6507;6.0907,9.1663,12.8653;3.6178,8.4585,14.3552;2.9863,3.7255,11.8453;1.3847,1.1014,11.0947;.4251,1.1338,11.2981;6.547,9.2389,13.7312;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 13 13 -4.28167282 0.00055835 0.00100000 T 0.00017766 0.00066667 T 0.00055835 0.00017766 0.01739935 0.01000000 F 0.00692125 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5607,1.9297,12.3133;4.1853,5.0324,11.1747;4.4132,8.3026,12.8322;3.5409,5.6581,9.6976;5.6972,4.2949,10.7761;3.9965,.9635,12.3461;1.8898,1.9353,13.9071;4.5248,6.4536,12.3773;3.447,9.1405,11.6658;6.0857,9.1708,12.8613;3.6274,8.4434,14.3659;2.9869,3.7249,11.8322;1.3858,1.0973,11.0976;.4253,1.1304,11.2967;6.5464,9.2471,13.7246;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 14 14 -4.28166664 0.00041110 0.00100000 T 0.00012879 0.00066667 T 0.00041110 0.00012879 0.18691963 0.01000000 F 0.07798746 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5327,1.9756,12.3149;4.2561,5.0145,11.1117;4.4007,8.2378,12.8826;3.6772,5.6664,9.6188;5.776,4.2673,10.7624;3.9385,.9738,12.452;1.8322,2.1222,13.8891;4.5729,6.4181,12.3395;3.2939,9.0531,11.8305;6.0028,9.2269,12.8102;3.7339,8.2744,14.4769;3.0211,3.7099,11.6975;1.3661,1.0854,11.134;.401,1.1487,11.3055;6.5077,9.3504,13.6429;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 15 15 -4.28126401 0.00299049 0.00100000 F 0.00110819 0.00066667 F 0.00299049 0.00110819 0.05294617 0.01000000 F 0.01637607 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5426,1.9784,12.3178;4.2487,5.0209,11.1;4.395,8.2433,12.8746;3.6566,5.674,9.6128;5.7676,4.2771,10.7411;3.9546,.9867,12.4573;1.8425,2.1286,13.8919;4.5616,6.4225,12.331;3.3155,9.0726,11.8054;6.0177,9.2019,12.8358;3.6991,8.283,14.4566;3.0174,3.7146,11.6928;1.3729,1.0767,11.147;.4099,1.1468,11.3258;6.5112,9.2975,13.6787;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 16 16 -4.28138041 0.00153496 0.00100000 F 0.00055427 0.00066667 T 0.00153496 0.00055427 0.04616519 0.01000000 F 0.01891485 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5477,1.9672,12.317;4.2299,5.026,11.1162;4.3986,8.2602,12.8633;3.6252,5.6732,9.6316;5.7466,4.2826,10.7475;3.9692,.9864,12.4332;1.8527,2.0825,13.8962;4.5495,6.4317,12.3413;3.3522,9.0968,11.7673;6.0387,9.1891,12.8461;3.6759,8.3255,14.4324;3.0052,3.7201,11.7249;1.3798,1.0755,11.1366;.4172,1.1347,11.3202;6.5244,9.273,13.6948;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 17 17 -4.28150983 0.00142649 0.00100000 F 0.00039210 0.00066667 T 0.00142649 0.00039210 0.04792131 0.01000000 F 0.01932859 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.554,1.9559,12.3148;4.2128,5.0306,11.1331;4.4015,8.2769,12.8509;3.5957,5.6711,9.6508;5.7277,4.2882,10.7554;3.9831,.9835,12.4029;1.8688,2.0345,13.9005;4.538,6.4406,12.3522;3.3895,9.1184,11.7267;6.058,9.1764,12.8577;3.6505,8.369,14.4054;2.9954,3.7251,11.7583;1.3827,1.0779,11.1274;.4213,1.128,11.3194;6.5337,9.2484,13.7131;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 18 18 -4.28160164 0.00081635 0.00100000 T 0.00023797 0.00066667 T 0.00081635 0.00023797 0.05243510 0.01000000 F 0.01790704 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5575,1.9425,12.3132;4.1981,5.032,11.1552;4.407,8.2909,12.8409;3.5683,5.6659,9.6754;5.7112,4.2911,10.7678;3.9915,.9749,12.3714;1.881,1.9821,13.904;4.5307,6.4473,12.3666;3.4219,9.131,11.6921;6.0732,9.1718,12.8605;3.6357,8.4102,14.3836;2.9888,3.7263,11.7961;1.3841,1.0862,11.1123;.4232,1.1267,11.3091;6.5405,9.2458,13.7203;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 19 19 -4.28164597 0.00029789 0.00100000 T 0.00012678 0.00066667 T 0.00029789 0.00012678 0.03230436 0.01000000 F 0.01255883 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5645,1.9455,12.3141;4.1927,5.0357,11.1436;4.4051,8.2919,12.835;3.5586,5.67,9.6659;5.7063,4.2978,10.7522;4.0009,.9814,12.3676;1.8973,1.9902,13.9087;4.523,6.4487,12.358;3.4451,9.1439,11.6739;6.0802,9.155,12.8843;3.6113,8.4132,14.3662;2.9863,3.729,11.7882;1.3834,1.0811,11.1259;.4246,1.1255,11.3323;6.5338,9.2154,13.7526;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 20 20 -4.28169744 0.00050804 0.00100000 T 0.00018123 0.00066667 T 0.00050804 0.00018123 0.02314089 0.01000000 F 0.00879030 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5615,1.9523,12.3127;4.2001,5.0352,11.1351;4.402,8.2859,12.8403;3.5768,5.6727,9.6542;5.7145,4.2941,10.7529;3.9965,.9869,12.378;1.8927,2.0133,13.906;4.5273,6.4457,12.3533;3.4269,9.1376,11.6915;6.0718,9.1594,12.8806;3.6202,8.3942,14.3785;2.9873,3.7301,11.7706;1.3804,1.0765,11.1329;.4213,1.1214,11.3371;6.5334,9.2192,13.7447;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 21 21 CONVERGED -4.28168077 0.00050831 0.00100000 T 0.00019577 0.00066667 T 0.00050831 0.00019577 0.00765341 0.01000000 T 0.00343728 0.00666667 T NOSYM 0 W W W O O O O O O O O O O H H 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 2940.5195 20839.0391 22371.3023 1 NOSYM 298.15 45.577 35.571 41.728 122.875 0.889 0.889 37.856 39.633 2.981 2.981 41.130 47.091 1737.71 167.47 1994.56 1.342607 -74.008 -60.779 -55.071 -46.401 -41.768 -37.721 70.342 121.641 132.772 141.792 163.871 165.796 186.968 196.861 207.121 225.669 240.658 245.895 255.653 266.693 316.808 317.601 324.241 350.661 356.005 660.379 665.015 737.115 740.646 778.599 834.839 918.377 918.635 919.281 976.519 979.728 993.084 3623.697 3624.748 W W W O O O O O O O O O O H H 0.011 -0.013 -0.010 -0.025 0.017 -0.019 -0.005 -0.011 0.020 0.200 0.118 -0.069 0.082 0.132 0.178 0.034 0.024 0.044 0.120 0.231 0.028 -0.363 -0.081 0.186 0.078 0.046 -0.009 0.127 -0.255 -0.112 0.070 0.226 0.041 -0.082 -0.112 -0.397 -0.053 -0.224 0.212 -0.042 -0.174 0.252 0.165 -0.251 -0.133 -0.014 0.013 -0.014 0.005 -0.001 0.019 0.006 -0.013 0.002 0.052 0.039 0.016 -0.009 -0.037 0.034 0.036 0.103 0.203 -0.216 0.030 -0.100 0.034 -0.026 0.046 -0.270 -0.128 0.151 -0.051 0.110 -0.369 0.292 -0.004 0.147 -0.048 0.019 -0.033 0.200 -0.112 -0.134 0.172 -0.213 -0.246 0.080 0.295 -0.453 -0.025 0.001 -0.016 0.074 -0.000 0.028 -0.036 -0.007 -0.008 0.099 0.025 0.029 0.088 0.021 0.043 -0.130 -0.171 -0.258 0.213 0.033 0.084 0.050 -0.026 0.070 -0.201 -0.146 0.029 -0.102 0.125 -0.213 0.088 0.020 0.052 0.086 -0.033 -0.026 -0.320 0.187 0.139 -0.288 0.412 0.245 -0.067 0.328 -0.247 0.006 0.077 0.009 0.006 0.020 -0.013 -0.005 -0.100 0.003 0.041 0.264 0.079 -0.102 -0.127 -0.150 0.076 0.183 0.044 0.080 0.191 0.036 0.290 -0.118 0.094 -0.002 -0.288 -0.138 -0.131 0.134 0.138 -0.185 -0.121 -0.088 -0.148 0.058 -0.202 0.016 -0.145 0.165 0.024 -0.223 0.218 -0.275 0.353 0.199 0.004 0.066 0.001 -0.007 -0.068 -0.041 -0.015 0.016 0.021 0.267 -0.234 -0.227 -0.027 -0.274 0.283 0.109 0.212 -0.153 0.164 -0.017 0.071 -0.000 0.098 -0.245 -0.097 0.181 0.213 -0.039 0.062 0.074 0.075 -0.246 0.087 -0.226 0.123 -0.034 -0.030 -0.040 0.116 -0.005 -0.268 0.280 0.078 -0.246 0.034 0.024 -0.001 -0.065 -0.074 -0.008 0.137 0.034 0.014 -0.052 0.060 0.056 0.108 -0.134 -0.167 0.210 0.165 0.190 -0.326 0.154 -0.328 -0.000 -0.005 -0.057 0.183 0.095 -0.123 -0.206 0.068 -0.051 -0.135 -0.016 0.264 -0.096 -0.247 0.135 0.127 0.042 0.032 -0.104 0.070 -0.394 0.117 -0.022 0.232 -0.107 0.040 0.129 0.063 0.033 -0.007 -0.073 -0.080 -0.121 0.021 -0.011 -0.037 -0.072 0.058 0.013 -0.033 0.037 0.114 -0.046 -0.031 -0.107 0.042 -0.209 -0.143 0.122 0.008 -0.096 -0.037 0.092 -0.451 -0.151 -0.012 0.107 0.041 0.035 0.168 0.234 0.092 0.431 -0.205 0.090 0.251 -0.176 0.099 -0.335 -0.163 0.040 -0.016 0.023 -0.068 0.023 -0.037 0.043 -0.014 0.023 0.145 -0.053 -0.163 -0.030 -0.021 0.215 -0.051 -0.153 0.058 -0.052 0.023 -0.015 -0.057 -0.022 0.016 0.013 -0.169 -0.062 -0.067 0.203 0.033 -0.049 0.038 -0.031 -0.018 -0.026 -0.047 0.003 0.198 -0.095 -0.016 0.521 -0.250 -0.208 0.578 0.080 0.041 0.004 -0.013 -0.024 0.006 0.045 -0.014 -0.011 -0.042 0.024 0.084 0.060 -0.061 -0.067 0.044 -0.036 -0.108 0.054 -0.017 0.142 -0.040 0.065 -0.003 0.012 -0.023 0.105 0.048 0.027 -0.091 0.019 0.044 -0.159 -0.000 -0.048 -0.001 -0.046 -0.020 0.100 -0.024 -0.047 0.622 -0.256 0.205 -0.605 -0.038 -0.031 -0.020 0.039 0.001 0.043 -0.004 0.010 -0.023 -0.044 0.132 0.166 -0.008 0.087 0.175 0.089 0.021 0.049 -0.050 -0.013 -0.215 0.053 -0.031 -0.033 0.056 -0.028 0.043 0.038 -0.035 0.069 0.069 0.031 -0.206 -0.020 0.025 -0.042 -0.060 0.033 0.068 -0.080 0.069 -0.644 0.235 0.162 -0.514 0.007 -0.010 0.007 -0.032 -0.021 0.115 0.004 0.003 -0.045 -0.013 0.038 -0.186 -0.161 0.055 0.141 0.276 -0.063 -0.050 -0.012 -0.016 -0.026 -0.033 0.157 0.042 -0.029 -0.045 -0.156 -0.065 0.095 -0.219 -0.070 -0.049 -0.186 -0.027 0.160 0.116 0.367 -0.007 -0.393 0.242 -0.057 0.482 -0.173 0.030 0.012 -0.052 -0.008 -0.056 0.042 0.013 0.051 -0.042 -0.040 0.043 0.032 0.264 0.248 -0.062 -0.166 -0.299 -0.038 -0.063 -0.139 0.022 -0.066 -0.211 0.021 0.354 0.090 -0.132 -0.009 0.040 -0.007 0.136 -0.315 -0.101 -0.023 0.135 0.034 -0.014 -0.027 -0.100 -0.003 0.027 -0.012 0.020 -0.285 0.161 -0.157 0.463 -0.001 0.006 -0.005 -0.012 -0.011 0.005 0.020 0.003 0.001 -0.002 -0.058 -0.101 -0.006 0.024 0.070 0.039 0.044 0.042 0.071 0.018 0.093 -0.018 0.063 0.041 -0.055 -0.046 -0.051 -0.007 0.059 -0.109 -0.011 -0.023 -0.071 -0.013 0.019 -0.043 -0.062 -0.060 0.133 -0.042 0.007 -0.706 0.442 -0.163 0.414 0.069 -0.011 0.004 0.012 0.000 -0.011 0.006 0.004 0.005 -0.014 0.000 0.027 0.024 0.036 0.066 -0.005 -0.001 0.021 -0.070 0.034 -0.006 0.040 -0.016 0.009 -0.026 -0.069 -0.002 0.032 0.043 -0.080 0.065 0.027 -0.037 -0.008 -0.029 -0.018 -0.048 0.070 -0.035 -0.044 0.018 0.445 -0.386 -0.339 0.666 0.214 0.023 0.005 -0.017 0.004 -0.001 -0.009 -0.001 -0.007 -0.031 0.028 0.075 0.011 -0.022 -0.062 -0.007 -0.008 -0.042 0.089 -0.102 -0.054 -0.078 -0.103 -0.056 0.078 -0.081 0.047 0.066 -0.008 -0.009 0.184 0.138 0.054 0.021 0.004 0.067 0.124 -0.110 0.004 0.120 -0.054 -0.267 0.438 -0.409 0.509 0.361 -0.034 -0.016 0.005 -0.004 0.037 -0.004 -0.020 -0.020 -0.027 -0.018 -0.134 -0.076 -0.073 -0.117 0.045 -0.025 0.000 -0.042 0.222 0.199 0.107 0.128 -0.050 0.088 -0.044 -0.004 0.001 -0.047 0.013 0.227 0.238 0.223 0.086 0.144 -0.059 0.034 0.141 -0.016 -0.176 0.111 -0.440 -0.238 -0.101 -0.465 0.293 0.019 0.015 0.008 -0.003 -0.001 0.009 -0.016 -0.013 -0.006 -0.071 -0.168 -0.030 0.077 0.169 0.012 0.044 0.050 -0.024 -0.185 -0.196 -0.064 0.218 0.023 -0.065 -0.011 -0.064 -0.048 -0.026 -0.007 0.126 0.158 0.188 0.075 -0.107 -0.030 -0.222 -0.083 0.024 0.108 -0.078 0.545 0.034 0.044 -0.551 0.130 0.012 0.047 0.014 0.027 0.028 0.011 0.020 0.050 -0.004 -0.139 -0.206 -0.017 -0.113 -0.220 -0.081 -0.170 -0.226 -0.101 -0.055 -0.153 -0.006 -0.208 -0.001 0.153 -0.194 -0.241 -0.042 0.098 -0.068 0.089 -0.046 -0.169 -0.024 -0.008 -0.017 -0.238 0.124 -0.075 0.018 0.132 -0.438 0.130 0.188 -0.430 0.068 0.015 0.043 0.003 -0.006 0.003 0.015 -0.011 -0.044 -0.005 -0.066 -0.057 0.012 0.026 0.047 0.051 -0.160 -0.221 -0.075 -0.007 -0.040 -0.004 0.074 -0.024 -0.012 0.159 0.232 0.054 -0.074 0.054 -0.096 0.002 0.034 -0.006 -0.033 0.016 -0.079 0.118 -0.065 0.001 0.132 -0.570 0.165 -0.214 0.590 -0.061 -0.012 -0.024 0.006 0.024 0.058 0.008 -0.002 -0.023 -0.011 -0.082 -0.178 -0.051 -0.100 -0.177 -0.018 0.134 0.198 0.018 -0.053 -0.075 -0.003 -0.037 -0.070 0.171 0.089 0.190 0.066 -0.034 0.027 -0.079 -0.037 -0.075 -0.032 0.108 -0.090 -0.129 -0.091 0.041 0.024 -0.104 0.581 -0.143 -0.166 0.548 -0.048 0.013 -0.000 0.024 -0.019 -0.019 -0.009 0.041 -0.009 -0.010 0.022 0.003 -0.021 0.010 0.025 0.037 0.061 0.028 -0.313 -0.247 0.170 -0.079 0.141 -0.095 0.090 -0.308 0.080 0.377 0.067 -0.009 0.011 -0.322 0.245 -0.233 0.118 -0.077 0.039 0.034 -0.010 0.035 0.055 -0.198 0.173 0.259 -0.351 -0.068 0.018 -0.004 0.038 -0.008 -0.007 0.001 -0.027 0.008 0.009 -0.036 0.126 0.065 -0.031 -0.108 0.096 0.106 0.063 -0.473 -0.373 0.245 -0.116 -0.096 0.080 -0.119 0.197 -0.073 -0.257 -0.042 0.005 -0.003 0.215 -0.151 0.157 0.227 -0.138 0.026 0.044 -0.014 0.053 0.074 -0.252 0.245 -0.156 0.189 0.046 -0.007 0.021 -0.015 0.022 -0.004 -0.047 0.011 -0.017 -0.001 -0.481 0.274 0.257 0.092 -0.227 0.560 -0.010 0.044 0.138 0.096 -0.145 0.032 -0.031 0.061 -0.203 -0.070 -0.040 0.062 0.004 0.008 0.018 -0.051 0.108 -0.042 0.173 -0.078 -0.104 -0.022 -0.006 0.006 -0.033 0.191 -0.082 0.064 -0.172 0.000 -0.009 -0.116 0.042 0.082 0.053 -0.069 -0.005 0.027 0.003 -0.317 -0.047 0.053 0.136 0.003 0.199 0.045 -0.069 -0.154 -0.105 0.263 -0.019 0.076 -0.114 0.205 0.021 0.024 -0.023 0.007 -0.015 -0.010 0.016 -0.067 0.015 -0.654 0.390 0.071 0.002 0.048 -0.059 0.004 -0.181 0.002 -0.004 0.061 -0.009 0.006 0.044 -0.017 -0.058 -0.114 -0.078 -0.024 0.127 0.024 -0.066 0.031 -0.026 0.102 0.090 0.190 -0.024 0.015 0.055 0.040 -0.084 0.001 0.422 -0.367 0.614 0.075 0.061 -0.127 0.054 -0.055 -0.035 0.061 -0.246 0.087 0.202 -0.105 0.030 0.005 -0.015 0.025 0.004 0.046 0.005 0.013 0.184 -0.029 0.017 0.016 0.017 0.003 0.006 0.001 0.028 0.018 0.000 -0.001 -0.002 -0.001 0.000 -0.002 -0.000 -0.015 -0.001 -0.006 -0.002 0.004 0.005 -0.009 -0.072 -0.039 -0.018 -0.001 -0.010 -0.338 -0.182 0.051 0.003 0.004 -0.005 -0.037 -0.064 0.022 -0.169 -0.161 -0.235 -0.011 0.206 0.495 0.462 0.213 -0.423 -0.019 -0.014 -0.021 -0.002 -0.000 0.003 0.024 0.012 -0.001 -0.003 0.003 -0.011 0.010 -0.004 -0.005 0.023 -0.005 0.009 -0.000 -0.005 0.002 -0.005 -0.019 -0.015 -0.019 0.004 -0.012 -0.275 -0.147 0.045 -0.001 0.005 0.001 0.020 0.026 -0.010 0.186 0.181 0.266 0.001 -0.261 -0.593 0.410 0.196 -0.362 -0.006 -0.006 -0.002 -0.002 -0.004 -0.001 -0.009 -0.008 -0.003 0.001 0.001 0.002 -0.000 0.002 0.000 -0.015 0.010 0.000 0.008 0.004 0.002 0.005 0.051 0.025 -0.011 0.010 -0.016 0.062 0.028 0.058 0.011 0.007 0.004 0.023 0.044 -0.015 0.057 0.012 0.000 0.161 0.272 0.480 0.666 0.342 -0.302 0.009 0.006 0.006 0.001 0.001 -0.001 -0.008 -0.004 -0.002 0.001 -0.002 0.005 -0.005 0.002 0.002 0.014 -0.008 -0.002 -0.009 -0.006 -0.012 0.002 0.004 0.002 -0.004 0.003 -0.008 0.057 0.026 0.041 0.012 0.004 -0.003 -0.011 -0.019 0.005 -0.093 -0.026 -0.014 -0.236 -0.381 -0.675 0.475 0.242 -0.207 0.010 -0.019 0.025 -0.019 -0.036 -0.008 0.026 -0.020 -0.007 0.005 0.011 0.008 0.005 0.012 -0.000 -0.061 0.055 -0.018 0.022 0.003 -0.094 0.025 0.451 0.236 -0.053 0.051 -0.041 -0.141 -0.064 -0.029 -0.057 0.011 0.077 0.214 0.408 -0.158 -0.114 -0.058 -0.078 -0.183 -0.189 -0.376 -0.405 -0.173 0.119 0.004 -0.029 0.024 -0.028 0.002 0.058 -0.019 0.029 0.009 -0.072 0.080 -0.234 0.225 -0.097 -0.083 -0.095 0.079 -0.019 0.038 0.005 -0.115 -0.025 -0.525 -0.297 0.069 -0.067 0.062 0.061 0.024 0.006 0.058 -0.016 -0.093 0.285 0.515 -0.216 -0.049 -0.025 -0.043 -0.070 -0.038 -0.119 0.120 0.031 -0.022 -0.034 0.017 0.023 0.034 -0.022 0.017 -0.007 0.021 -0.075 -0.112 0.113 -0.259 -0.269 0.132 0.064 0.258 -0.174 0.007 0.119 -0.012 -0.270 -0.005 0.001 0.008 0.298 -0.265 0.364 0.002 -0.014 0.024 -0.226 0.029 0.463 0.000 0.001 -0.006 0.010 -0.010 -0.008 0.028 0.104 0.063 0.112 0.173 -0.053 0.064 -0.031 -0.044 -0.007 0.005 -0.005 -0.005 0.014 -0.051 0.027 -0.027 0.063 0.053 -0.026 -0.012 -0.480 0.324 -0.013 -0.222 0.023 0.504 0.001 0.000 0.008 0.205 -0.182 0.250 0.002 -0.009 0.017 -0.155 0.020 0.319 -0.009 -0.002 0.009 -0.020 0.018 0.014 -0.053 -0.195 -0.118 0.077 0.119 -0.036 -0.025 0.012 0.017 -0.069 0.045 -0.035 -0.003 0.009 -0.032 0.229 -0.232 0.528 0.545 -0.269 -0.131 0.189 -0.127 0.005 0.086 -0.008 -0.194 0.010 -0.005 0.009 0.130 -0.115 0.159 0.001 -0.005 0.011 -0.097 0.013 0.199 0.012 -0.005 0.002 0.008 -0.006 -0.005 0.021 0.075 0.046 0.049 0.074 -0.023 -0.013 0.019 -0.034 -0.014 0.002 0.030 0.038 -0.023 -0.011 -0.099 0.105 -0.256 0.256 -0.123 -0.073 0.336 -0.230 0.026 -0.160 0.008 0.404 -0.001 -0.052 -0.020 -0.267 0.230 -0.297 0.058 0.034 -0.002 -0.229 0.038 0.428 0.013 0.037 -0.012 -0.034 -0.030 -0.038 -0.028 0.007 0.039 -0.012 -0.001 0.053 0.016 -0.018 0.038 0.008 0.011 -0.001 0.037 -0.017 -0.009 0.014 -0.018 0.036 -0.036 0.014 0.010 -0.395 0.269 -0.030 0.187 -0.010 -0.472 -0.012 -0.165 -0.081 -0.261 0.223 -0.291 0.059 0.034 -0.002 -0.223 0.036 0.416 -0.073 -0.145 0.051 0.042 0.036 0.046 0.035 -0.008 -0.043 -0.008 -0.001 0.052 0.009 0.003 0.011 -0.018 0.003 0.039 -0.011 -0.004 -0.000 -0.197 0.210 -0.495 0.499 -0.245 -0.136 -0.158 0.103 -0.010 0.072 -0.006 -0.181 0.023 0.279 0.154 0.088 -0.072 0.101 -0.023 -0.012 0.001 0.073 -0.010 -0.137 -0.158 -0.282 0.108 0.019 0.015 0.022 0.017 -0.007 -0.014 -0.000 0.004 -0.019 -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 -0.002 -0.000 -0.004 0.000 0.000 -0.000 0.000 0.001 -0.000 -0.061 0.002 0.012 0.975 -0.035 -0.194 0.036 0.005 0.065 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 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.000 0.000 -0.000 0.000 -0.030 -0.005 -0.054 0.000 0.000 -0.001 0.000 0.000 -0.000 0.005 -0.000 -0.001 -0.073 0.003 0.015 0.480 0.071 0.869 -74.008260 -60.779147 -55.071012 -46.400720 -41.767748 -37.720895 70.341869 121.640978 132.771624 141.791838 163.871492 165.795919 186.967646 196.860993 207.120756 225.669485 240.657504 245.895142 255.653465 266.693415 316.807876 317.601068 324.240855 350.661269 356.004645 660.378607 665.014973 737.114590 740.645733 778.598635 834.838645 918.377430 918.634860 919.281110 976.518802 979.727730 993.083702 3623.696824 3624.748052 274.091097 432.235167 530.498973 172.659644 177.107466 386.983518 2.490303 828.225806 495.944178 1335.150632 986.521814 498.779903 1112.096271 3090.508222 72.455346 982.131232 5.193410 741.822744 134.102828 813.412407 124.900249 115.071360 44.708120 145.797116 382.979183 7095.741772 376.822775 1037.512847 344.878256 11337.097685 4307.267689 240.756737 2193.383885 2524.151015 26.970821 492.966583 80.249090 502.707538 391.475018 -5.084558 -6.584954 -7.322943 -2.008138 -1.854198 -3.658917 0.043908 25.252637 16.505023 47.452551 40.521748 20.728165 52.117901 152.499228 3.761596 55.554652 0.313278 45.722310 8.593453 54.375236 9.918302 9.160671 3.633559 12.814888 34.175030 1174.542859 62.812581 191.693135 64.025711 2212.552563 901.327202 55.421429 505.051471 581.623225 6.601655 121.060079 19.975794 456.609899 355.680412 -74.008 -60.779 -55.071 -46.401 -41.768 -37.721 83.363 48.934 -13.096 -69.456 58.002 27.063 -0.039 0.028 0.006 0.009 -0.030 0.035 -0.067 0.011 -0.083 -0.007 -0.030 0.007 -0.013 -0.074 -0.014 -0.043 -0.009 -0.053 6.047 6.203 6.892 1.904 1.824 3.923 0.00550087 0.00172660 -0.00026851 -0.00971095 0.00512592 0.00201700 20.916520 19.053313 41.367332 53.191352 40.261534 72.770343 1.000000 298.150000 2940.5195 20839.0391 22371.3023 1 NOSYM 298.15 45.577 35.571 60.956 142.103 0.889 0.889 40.241 42.018 2.981 2.981 49.027 54.989 711.5140000000004 AuxInfo=1/1/N:10;13;4;5;6;7;8;9;11;12;2;1;3/rA:15nWWWO1O1O1O1OO1OO1OOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s10;/rC:2.5615,1.9523,12.3127;4.2001,5.0352,11.1351;4.402,8.2859,12.8403;3.5768,5.6727,9.6542;5.7145,4.2941,10.7529;3.9965,.9869,12.378;1.8927,2.0133,13.906;4.5273,6.4457,12.3533;3.4269,9.1376,11.6915;6.0718,9.1594,12.8806;3.6202,8.3942,14.3785;2.9873,3.7301,11.7706;1.3804,1.0765,11.1329;.4213,1.1214,11.3371;6.5334,9.2192,13.7447;/R:/0/N:10,9,11,13,6,7,4,5,8,12,3,1,2/E:(1,4)(2,3,5,6)(7,8)(9,10)(11,12)/CRV:2.1,3.1,5.1,6.1,7.1,8.1 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -8.776 -8.577 -8.532 -8.436 -8.349 -8.164 -8.133 -7.635 -7.599 -7.591 -3.545 -3.233 -2.856 -2.661 -2.382 -2.369 -1.988 -1.725 -1.331 -1.049 A A A A A A A A A A A A A A A A A A A A 0.00000000016361 0.00012434073203 0.00014073075290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 74 74 74 8 8 8 8 8 8 8 8 8 8 1 1 2.561514 1.952283 12.312657 4.200124 5.035199 11.135146 4.402023 8.285862 12.840276 3.576816 5.672708 9.654206 5.714480 4.294118 10.752855 3.996547 0.986936 12.378014 1.892687 2.013312 13.906024 4.527293 6.445733 12.353345 3.426921 9.137579 11.691542 6.071807 9.159371 12.880619 3.620205 8.394222 14.378544 2.987267 3.730112 11.770601 1.380395 1.076480 11.132892 0.421304 1.121363 11.337098 6.533407 9.219152 13.744726 1 3 -3 2.561514 1.952283 12.312657 Rho 0.4361416E+07 3,-3 2 3 -3 4.200124 5.035199 11.135146 Rho 0.4361415E+07 3,-3 3 3 -3 4.402023 8.285862 12.840276 Rho 0.4361416E+07 3,-3 4 3 -3 3.576816 5.672708 9.654206 Rho 0.3193913E+03 3,-3 5 3 -3 5.714480 4.294118 10.752855 Rho 0.3193910E+03 3,-3 6 3 -3 3.996547 0.986936 12.378014 Rho 0.3193768E+03 3,-3 7 3 -3 1.892687 2.013312 13.906024 Rho 0.3193844E+03 3,-3 8 3 -3 4.527293 6.445733 12.353345 Rho 0.3187703E+03 3,-3 9 3 -3 3.426921 9.137579 11.691542 Rho 0.3193770E+03 3,-3 10 3 -3 6.071807 9.159371 12.880619 Rho 0.3187177E+03 3,-3 11 3 -3 3.620205 8.394222 14.378544 Rho 0.3193848E+03 3,-3 12 3 -3 2.987267 3.730112 11.770601 Rho 0.3187660E+03 3,-3 13 3 -3 1.380395 1.076480 11.132892 Rho 0.3187194E+03 3,-3 14 3 -3 0.421304 1.121363 11.337098 Rho 0.4518937E+00 3,-3 15 3 -3 6.533407 9.219152 13.744726 Rho 0.4519455E+00 3,-3 16 3 -1 1.910177 1.493143 11.702251 Rho 0.1650147E+00 |GRAD(Rho)| 0.4960478E-15 GRAD(Rho)x 0.4309704E-15 GRAD(Rho)y 0.2432543E-15 GRAD(Rho)z 0.3398974E-16 Laplacian 0.6361294E+00 (-1/4)Del**2(Rho)) -0.1590323E+00 Diamond 0.1472497E+01 Metallicity 0.5377808E+01 Ellipticity 0.1059175E+00 Gb(Abramov) 0.2485625E+00 Vb(Abramov) -0.3380926E+00 Hb(Abramov) -0.8953013E-01 Ex_ueg -0.6684698E-01 Ec_ueg -0.9411498E-02 Delta_ex -0.7018142E-01 Delta_ec 0.1617774E-01 Delta_et -0.2191726E+00 Pxc 0.7102693E+01 Qxc -0.4338149E+01 3,-1 17 3 -1 2.200616 1.984086 13.178260 Rho 0.2493334E+00 |GRAD(Rho)| 0.2631304E-14 GRAD(Rho)x -0.1049237E-14 GRAD(Rho)y 0.8104411E-16 GRAD(Rho)z 0.2411699E-14 Laplacian 0.8930692E+00 (-1/4)Del**2(Rho)) -0.2232673E+00 Diamond 0.3328788E+01 Metallicity 0.7621298E+01 Ellipticity 0.1405663E-01 Gb(Abramov) 0.4324426E+00 Vb(Abramov) -0.6416180E+00 Hb(Abramov) -0.2091753E+00 Ex_ueg -0.1159024E+00 Ec_ueg -0.1508669E-01 Delta_ex -0.1090942E+00 Delta_ec 0.1970164E-01 Delta_et -0.2741151E+00 Pxc 0.7682427E+01 Qxc -0.5537313E+01 3,-1 18 3 -1 5.291879 8.747362 12.891197 Rho 0.1650706E+00 |GRAD(Rho)| 0.1786302E-13 GRAD(Rho)x 0.1695416E-13 GRAD(Rho)y -0.5624502E-14 GRAD(Rho)z -0.9493545E-16 Laplacian 0.6369879E+00 (-1/4)Del**2(Rho)) -0.1592470E+00 Diamond 0.1474823E+01 Metallicity 0.5373595E+01 Ellipticity 0.1056419E+00 Gb(Abramov) 0.2487861E+00 Vb(Abramov) -0.3383252E+00 Hb(Abramov) -0.8953913E-01 Ex_ueg -0.6687720E-01 Ec_ueg -0.9415129E-02 Delta_ex -0.7027974E-01 Delta_ec 0.1619409E-01 Delta_et -0.2193932E+00 Pxc 0.7103163E+01 Qxc -0.4339839E+01 3,-1 19 3 -1 3.562180 4.330524 11.472878 Rho 0.1552443E+00 |GRAD(Rho)| 0.4125923E-13 GRAD(Rho)x 0.2489263E-13 GRAD(Rho)y 0.2992672E-13 GRAD(Rho)z -0.1367744E-13 Laplacian 0.6623724E+00 (-1/4)Del**2(Rho)) -0.1655931E+00 Diamond 0.1407892E+01 Metallicity 0.4665201E+01 Ellipticity 0.1221750E-01 Gb(Abramov) 0.2391496E+00 Vb(Abramov) -0.3127061E+00 Hb(Abramov) -0.7355649E-01 Ex_ueg -0.6162250E-01 Ec_ueg -0.8780066E-02 Delta_ex -0.7182331E-01 Delta_ec 0.1681580E-01 Delta_et -0.2252732E+00 Pxc 0.7018455E+01 Qxc -0.4271180E+01 3,-1 20 3 -1 5.021924 4.633699 10.925099 Rho 0.2498311E+00 |GRAD(Rho)| 0.3889011E-15 GRAD(Rho)x 0.3725319E-15 GRAD(Rho)y -0.2618348E-16 GRAD(Rho)z -0.1085286E-15 Laplacian 0.8894382E+00 (-1/4)Del**2(Rho)) -0.2223596E+00 Diamond 0.3319896E+01 Metallicity 0.7677886E+01 Ellipticity 0.1237260E-01 Gb(Abramov) 0.4327816E+00 Vb(Abramov) -0.6432036E+00 Hb(Abramov) -0.2104220E+00 Ex_ueg -0.1162110E+00 Ec_ueg -0.1512136E-01 Delta_ex -0.1086906E+00 Delta_ec 0.1957981E-01 Delta_et -0.2722973E+00 Pxc 0.7685221E+01 Qxc -0.5551157E+01 3,-1 21 3 -1 3.339716 1.428017 12.350680 Rho 0.2483924E+00 |GRAD(Rho)| 0.1066415E-14 GRAD(Rho)x -0.2238877E-15 GRAD(Rho)y 0.9067183E-15 GRAD(Rho)z 0.5147589E-15 Laplacian 0.8860787E+00 (-1/4)Del**2(Rho)) -0.2215197E+00 Diamond 0.3278667E+01 Metallicity 0.7633165E+01 Ellipticity 0.1514931E-01 Gb(Abramov) 0.4294958E+00 Vb(Abramov) -0.6374720E+00 Hb(Abramov) -0.2079761E+00 Ex_ueg -0.1153195E+00 Ec_ueg -0.1502118E-01 Delta_ex -0.1080870E+00 Delta_ec 0.1948736E-01 Delta_et -0.2707286E+00 Pxc 0.7677125E+01 Qxc -0.5546519E+01 3,-1 22 3 -1 4.463115 7.308500 12.570602 Rho 0.1487059E+00 |GRAD(Rho)| 0.1165204E-13 GRAD(Rho)x 0.1656796E-16 GRAD(Rho)y 0.1135168E-13 GRAD(Rho)z 0.2628513E-14 Laplacian 0.6389113E+00 (-1/4)Del**2(Rho)) -0.1597278E+00 Diamond 0.1292206E+01 Metallicity 0.4501800E+01 Ellipticity 0.1447040E-01 Gb(Abramov) 0.2263290E+00 Vb(Abramov) -0.2929302E+00 Hb(Abramov) -0.6660118E-01 Ex_ueg -0.5818655E-01 Ec_ueg -0.8360723E-02 Delta_ex -0.6857656E-01 Delta_ec 0.1644089E-01 Delta_et -0.2190405E+00 Pxc 0.6959511E+01 Qxc -0.4171099E+01 3,-1 23 3 -1 3.975712 8.345874 13.673959 Rho 0.2494431E+00 |GRAD(Rho)| 0.3272120E-14 GRAD(Rho)x 0.1689729E-14 GRAD(Rho)y -0.1768605E-16 GRAD(Rho)z -0.2802012E-14 Laplacian 0.8933604E+00 (-1/4)Del**2(Rho)) -0.2233401E+00 Diamond 0.3332073E+01 Metallicity 0.7624402E+01 Ellipticity 0.1393842E-01 Gb(Abramov) 0.4326992E+00 Vb(Abramov) -0.6420582E+00 Hb(Abramov) -0.2093591E+00 Ex_ueg -0.1159704E+00 Ec_ueg -0.1509433E-01 Delta_ex -0.1091445E+00 Delta_ec 0.1970940E-01 Delta_et -0.2742444E+00 Pxc 0.7683043E+01 Qxc -0.5537690E+01 3,-1 24 3 -1 6.428041 9.203863 13.554473 Rho 0.3293141E+00 |GRAD(Rho)| 0.1701337E-13 GRAD(Rho)x -0.6148544E-15 GRAD(Rho)y 0.1623816E-13 GRAD(Rho)z -0.5039744E-14 Laplacian -0.1763048E+01 (-1/4)Del**2(Rho)) 0.4407621E+00 Diamond 0.6342652E+01 Metallicity -0.6138086E+01 Ellipticity 0.2689543E-02 Gb(Abramov) 0.1570645E+00 Vb(Abramov) -0.7548911E+00 Hb(Abramov) -0.5978266E+00 Ex_ueg -0.1679573E+00 Ec_ueg -0.2083238E-01 Delta_ex 0.1776780E+00 Delta_ec 0.6129604E-01 Delta_et -0.1473067E+01 Pxc 0.8062320E+01 Qxc 0.2898686E+01 3,-1 25 3 -1 3.871307 8.748727 12.218908 Rho 0.2483274E+00 |GRAD(Rho)| 0.7234770E-15 GRAD(Rho)x -0.2956077E-15 GRAD(Rho)y 0.6563218E-15 GRAD(Rho)z -0.7264155E-16 Laplacian 0.8858587E+00 (-1/4)Del**2(Rho)) -0.2214647E+00 Diamond 0.3276709E+01 Metallicity 0.7631731E+01 Ellipticity 0.1524710E-01 Gb(Abramov) 0.4293363E+00 Vb(Abramov) -0.6372079E+00 Hb(Abramov) -0.2078716E+00 Ex_ueg -0.1152793E+00 Ec_ueg -0.1501666E-01 Delta_ex -0.1080522E+00 Delta_ec 0.1948304E-01 Delta_et -0.2706620E+00 Pxc 0.7676758E+01 Qxc -0.5545964E+01 3,-1 26 3 -1 0.635115 1.113614 11.294843 Rho 0.3292375E+00 |GRAD(Rho)| 0.4181332E-14 GRAD(Rho)x 0.8867571E-15 GRAD(Rho)y -0.8204621E-15 GRAD(Rho)z -0.4003004E-14 Laplacian -0.1761534E+01 (-1/4)Del**2(Rho)) 0.4403834E+00 Diamond 0.6334663E+01 Metallicity -0.6140981E+01 Ellipticity 0.2657617E-02 Gb(Abramov) 0.1571421E+00 Vb(Abramov) -0.7546676E+00 Hb(Abramov) -0.5975255E+00 Ex_ueg -0.1679052E+00 Ec_ueg -0.2082670E-01 Delta_ex 0.1775119E+00 Delta_ec 0.6123854E-01 Delta_et -0.1471563E+01 Pxc 0.8062015E+01 Qxc 0.2898696E+01 3,-1 27 3 -1 3.863845 5.380252 10.329918 Rho 0.2499223E+00 |GRAD(Rho)| 0.1235106E-14 GRAD(Rho)x 0.6782227E-15 GRAD(Rho)y -0.2366813E-15 GRAD(Rho)z 0.1004730E-14 Laplacian 0.8898629E+00 (-1/4)Del**2(Rho)) -0.2224657E+00 Diamond 0.3323386E+01 Metallicity 0.7678890E+01 Ellipticity 0.1234076E-01 Gb(Abramov) 0.4330255E+00 Vb(Abramov) -0.6435852E+00 Hb(Abramov) -0.2105597E+00 Ex_ueg -0.1162675E+00 Ec_ueg -0.1512771E-01 Delta_ex -0.1087551E+00 Delta_ec 0.1959101E-01 Delta_et -0.2724742E+00 Pxc 0.7685733E+01 Qxc -0.5551277E+01 3,-1 28 3 -1 4.369732 5.795663 11.776329 Rho 0.1551139E+00 |GRAD(Rho)| 0.1150436E-14 GRAD(Rho)x 0.2787823E-15 GRAD(Rho)y 0.7785656E-15 GRAD(Rho)z 0.7997617E-15 Laplacian 0.6604751E+00 (-1/4)Del**2(Rho)) -0.1651188E+00 Diamond 0.1402114E+01 Metallicity 0.4672056E+01 Ellipticity 0.1210116E-01 Gb(Abramov) 0.2386532E+00 Vb(Abramov) -0.3121877E+00 Hb(Abramov) -0.7353445E-01 Ex_ueg -0.6155351E-01 Ec_ueg -0.8771679E-02 Delta_ex -0.7159962E-01 Delta_ec 0.1676555E-01 Delta_et -0.2245610E+00 Pxc 0.7017301E+01 Qxc -0.4270639E+01 3,-1 29 3 -1 2.799241 2.895627 12.021813 Rho 0.1488668E+00 |GRAD(Rho)| 0.2440401E-13 GRAD(Rho)x -0.6347712E-14 GRAD(Rho)y -0.2273583E-13 GRAD(Rho)z 0.6192272E-14 Laplacian 0.6411177E+00 (-1/4)Del**2(Rho)) -0.1602794E+00 Diamond 0.1298859E+01 Metallicity 0.4494400E+01 Ellipticity 0.1496091E-01 Gb(Abramov) 0.2269129E+00 Vb(Abramov) -0.2935464E+00 Hb(Abramov) -0.6663350E-01 Ex_ueg -0.5827051E-01 Ec_ueg -0.8371011E-02 Delta_ex -0.6883669E-01 Delta_ec 0.1650234E-01 Delta_et -0.2199139E+00 Pxc 0.6960988E+01 Qxc -0.4171328E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 21 17 29 16 27 20 28 19 22 25 18 23 24 26 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.730747 1.729125 1.906769 1.885184 1.728616 1.728763 1.892262 1.891580 1.907582 1.730849 1.884893 1.728945 0.981494 0.981616 1.730819 1.729194 1.906961 1.886417 1.728684 1.728833 1.892488 1.891796 1.907784 1.730921 1.886142 1.729015 0.981727 0.981847 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O H H 2.4613 2.5084 2.4602 -0.7555 -0.7558 -0.7629 -0.7616 -1.0281 -0.7625 -0.7549 -0.7614 -1.0283 -0.7552 0.3482 0.3482 2.0873 2.0649 2.0874 1.9755 1.9756 1.9736 1.9740 1.9338 1.9736 1.8889 1.9740 1.9335 1.8891 0.5595 0.5595 6.1065 6.0944 6.1073 4.7415 4.7418 4.7514 4.7493 5.0643 4.7510 4.8327 4.7490 5.0651 4.8328 0.0924 0.0924 3.3194 3.3064 3.3195 0.0385 0.0385 0.0378 0.0384 0.0300 0.0378 0.0333 0.0384 0.0298 0.0333 0.0000 0.0000 14.0255 14.0259 14.0255 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 W W W O O O O O O O O O O H H 2.454588 2.460775 2.454000 -0.779420 -0.779332 -0.790185 -0.783923 -0.942980 -0.790326 -0.532829 -0.783715 -0.943355 -0.532712 0.144560 0.144856 1.950782 1.972890 1.950615 -0.656760 -0.656266 -0.656271 -0.664814 -0.695473 -0.656678 -0.698039 -0.664262 -0.693784 -0.697980 0.432720 0.433320 -1.909206 1.712165 -2.599339 -0.564893 -0.578001 0.315130 0.326492 0.535768 0.473616 0.319962 0.511119 0.334474 0.143554 0.494736 0.484423 -0.84147197 0.30321312 1.83615165 2.04241674 0.84028534 31.36220790 13.59875991 -24.47207858 30.63073044 23.63179324 -94.8263 102.4739 -30.8886 -91.4965 -1.7730 -116.5105 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 Mar13-2024 20:14:42 Nodes: 1 Procs: 1 0 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Mar13-2024 20:14:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 20:14:44 Nodes: 1 Procs: 1 Mar13-2024 20:14:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar13-2024 20:14:47 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -4.27900758 -4.28007545 -4.28069908 -4.28129051 -4.28155582 -4.28158400 -4.28148718 -4.28153254 -4.28154879 -4.28156069 -4.28164727 -4.28164371 -4.28167282 -4.28166664 -4.28126401 -4.28138041 -4.28150983 -4.28160164 -4.28164597 -4.28169744 -4.28168077 GEOMETRY CONVERGED