ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:13:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.39 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 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:13:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:13:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Apr15-2024 13:14:01 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:14:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.42 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 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Apr15-2024 13:14:01 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 13:14:02 Nodes: 1 Procs: 1 Apr15-2024 13:14:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:14:04 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) 0.45 0.03 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 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Apr15-2024 13:14:01 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 13:14:02 Nodes: 1 Procs: 1 Apr15-2024 13:14:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:14:04 Nodes: 1 Procs: 1 Apr15-2024 13:14:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 13:14:06 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4-1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1OSiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3;s13;s14;s14;s14;s17;s15;s16;/rC:-1.8812,.2219,-1.5432;1.1328,1.5182,-1.5432;-.748,1.747,-1.1901;-1.139,-1.5213,-1.1901;.7484,-1.7401,-1.5432;1.887,-.2257,-1.1901;-1.8302,-2.4234,.4799;3.2108,-.3746,-2.7085;3.0138,-.3733,.4799;-1.281,2.968,-2.7085;-1.1836,2.7967,.4799;-1.9299,-2.5933,-2.7085;0,0,.1819;0,0,1.9419;1.3075,-1.0153,2.5396;-1.533,-.6247,2.5396;.2255,1.64,2.5396;.2665,2.2481,1.7978;1.5452,-.7408,3.4282;-1.8118,-.1126,3.3022;/R:/0/N:15,16,17,10,11,7,12,8,9,13,1,2,5,14,3,4,6/E:(1,2,3)(4,5)(6,7,8,9)(11,12)(16,17)/CRV:4.1,5.1,6.1,7.1,8.1,9.1 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.O ADF 2019 Apr15-2024 13:14:05 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr15-2024 13:14:01 1 1 Tantalum TZP 4d t21.W ADF 2019 Apr15-2024 13:14:03 1 1 Tungsten TZP 4d t21.Si ADF 2019 Apr15-2024 13:13:59 1 1 Silicon TZP 1s t21.H ADF 2019 Apr15-2024 13:13:58 1 1 Hydrogen TZP 1 1 -5.59765387 0.26989499 0.00100000 F 0.10075216 0.00066667 F 0.26989499 0.10075216 0.18667169 0.01000000 F 0.06743784 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.8713,.1769,-1.5025;1.1566,1.4966,-1.5435;-.7431,1.7432,-1.1628;-1.116,-1.529,-1.166;.7597,-1.7252,-1.5399;1.8967,-.2174,-1.2005;-1.7234,-2.393,.3534;3.0843,-.3477,-2.6237;2.9806,-.3343,.2932;-1.2546,2.8762,-2.595;-1.1102,2.7366,.4109;-1.8421,-2.5122,-2.5652;.0233,-.0092,.2042;.007,-.0001,1.9308;1.2031,-1.0604,2.5054;-1.5003,-.5219,2.5199;.2504,1.564,2.5455;.0996,2.2139,1.8117;1.4434,-.8018,3.4209;-1.744,.0396,3.2882;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 2 2 -5.80013739 0.18298776 0.00100000 F 0.06118155 0.00066667 F 0.18298776 0.06118155 0.30063473 0.01000000 F 0.06133435 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.8639,.1895,-1.4518;1.2021,1.4697,-1.5219;-.7015,1.7514,-1.1062;-1.1245,-1.5203,-1.1512;.7443,-1.7397,-1.5473;1.9081,-.2516,-1.2056;-1.6952,-2.3603,.2918;3.0168,-.3854,-2.5843;2.961,-.384,.2023;-1.1942,2.8693,-2.4714;-.9905,2.6974,.4439;-1.8379,-2.4325,-2.4952;.0503,-.0358,.2259;.0207,.0001,1.9231;1.2513,-.9775,2.5004;-1.4543,-.5617,2.4977;.1765,1.5776,2.4561;-.2011,2.1671,1.7458;1.4809,-.7092,3.4138;-1.7493,.0307,3.2195;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 3 3 -5.85124910 0.08305013 0.00100000 F 0.02372193 0.00066667 F 0.08305013 0.02372193 0.25193375 0.01000000 F 0.08542863 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.8937,.1226,-1.4326;1.165,1.509,-1.5346;-.7618,1.7366,-1.1065;-1.0837,-1.5565,-1.1298;.7959,-1.7307,-1.5303;1.9141,-.1927,-1.2103;-1.6085,-2.4011,.2789;2.9818,-.3161,-2.5677;2.9655,-.2648,.1534;-1.2823,2.7895,-2.4473;-1.0779,2.7091,.3835;-1.7481,-2.4737,-2.4408;.056,-.0313,.244;.0223,.0114,1.9172;1.094,-1.1213,2.4758;-1.5087,-.3727,2.458;.4178,1.5069,2.4845;-.0048,2.1678,1.8253;1.3202,-.9611,3.4123;-1.7634,.2639,3.1521;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 4 4 -5.85654492 0.03183535 0.00100000 F 0.01395624 0.00066667 F 0.03183535 0.01395624 0.15745417 0.01000000 F 0.04415184 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.8959,.1289,-1.3841;1.1851,1.5024,-1.515;-.7401,1.7359,-1.043;-1.0844,-1.5611,-1.1348;.7927,-1.7439,-1.5601;1.9248,-.2121,-1.2333;-1.5981,-2.4392,.2739;2.9764,-.3317,-2.6168;3.0044,-.3078,.1242;-1.279,2.8229,-2.3516;-.9978,2.6649,.4868;-1.7696,-2.4565,-2.4641;.085,-.0693,.2521;.036,.0113,1.9086;1.1257,-1.0715,2.5243;-1.4994,-.3722,2.4347;.3798,1.5517,2.3853;-.1622,2.1432,1.7572;1.3165,-.9052,3.4682;-1.8002,.304,3.0724;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 5 5 -5.86048809 0.01497914 0.00100000 F 0.00519439 0.00066667 F 0.01497914 0.00519439 0.18822196 0.01000000 F 0.05229047 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9113,.086,-1.3655;1.1532,1.5241,-1.5139;-.7803,1.7213,-1.0281;-1.0603,-1.5873,-1.1294;.8219,-1.7352,-1.5581;1.9266,-.1776,-1.241;-1.5539,-2.4823,.2891;2.9781,-.2862,-2.6381;3.0172,-.2492,.1232;-1.3546,2.8037,-2.3368;-1.048,2.644,.5125;-1.7325,-2.4978,-2.4686;.0916,-.0788,.2553;.0362,.0189,1.9073;1.0408,-1.1431,2.5266;-1.5328,-.2608,2.407;.4997,1.5302,2.3913;.026,2.1582,1.7483;1.1998,-1.0372,3.4841;-1.8177,.444,3.02;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 6 6 -5.86145432 0.01932172 0.00100000 F 0.00512240 0.00066667 F 0.01932172 0.00512240 0.06993399 0.01000000 F 0.02348441 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9189,.0661,-1.348;1.1435,1.5317,-1.521;-.794,1.7166,-1.0196;-1.0487,-1.5994,-1.1225;.8357,-1.7344,-1.5565;1.9309,-.1643,-1.2521;-1.5298,-2.4995,.303;2.977,-.2756,-2.6584;3.0291,-.2216,.1129;-1.3898,2.7949,-2.3265;-1.0519,2.64,.5256;-1.7178,-2.517,-2.4642;.103,-.0846,.2557;.0423,.0281,1.9036;1.0096,-1.165,2.5231;-1.5391,-.2128,2.3879;.5534,1.5237,2.3964;.0649,2.1649,1.7806;1.1313,-1.1071,3.4897;-1.8309,.5101,2.9754;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 7 7 -5.86156898 0.02168693 0.00100000 F 0.00694237 0.00066667 F 0.02168693 0.00694237 0.03985955 0.01000000 F 0.01059352 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9196,.0661,-1.3354;1.1488,1.5282,-1.5265;-.789,1.7201,-1.0129;-1.0494,-1.5997,-1.1196;.835,-1.7366,-1.5575;1.9355,-.1674,-1.2606;-1.5282,-2.496,.301;2.9737,-.2865,-2.6645;3.0315,-.224,.0981;-1.3913,2.7967,-2.3121;-1.0278,2.643,.5307;-1.7192,-2.5118,-2.4572;.1133,-.091,.2538;.0485,.0333,1.9011;1.0312,-1.1428,2.5256;-1.5274,-.2262,2.3912;.5434,1.5344,2.3927;.025,2.1639,1.7908;1.1108,-1.1183,3.4978;-1.8452,.5092,2.9485;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 8 8 -5.86234306 0.01022534 0.00100000 F 0.00278715 0.00066667 F 0.01022534 0.00278715 0.05679870 0.01000000 F 0.01520906 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9205,.0631,-1.3197;1.1484,1.5248,-1.5372;-.7884,1.7246,-1.0073;-1.0488,-1.602,-1.1142;.8368,-1.7357,-1.5559;1.9418,-.1665,-1.2699;-1.5285,-2.496,.3027;2.9777,-.2957,-2.6712;3.0352,-.217,.0862;-1.4046,2.7969,-2.2996;-1.0056,2.65,.5338;-1.7175,-2.5113,-2.4507;.1269,-.0994,.2509;.06,.0403,1.9003;1.0621,-1.118,2.5264;-1.5046,-.2358,2.4129;.5393,1.5498,2.3865;-.0065,2.1681,1.7985;1.054,-1.1695,3.5005;-1.8574,.5241,2.9123;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 9 9 -5.86275761 0.00381607 0.00100000 F 0.00130797 0.00066667 F 0.00381607 0.00130797 0.02871405 0.01000000 F 0.00703169 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9205,.0625,-1.3141;1.147,1.5234,-1.5427;-.7888,1.7271,-1.0074;-1.0486,-1.6022,-1.1106;.8373,-1.7344,-1.5539;1.944,-.1655,-1.2722;-1.5296,-2.4946,.3053;2.9804,-.299,-2.6714;3.0358,-.2122,.0837;-1.4104,2.7961,-2.2981;-.9988,2.6551,.5316;-1.7162,-2.5114,-2.4463;.1316,-.1012,.2502;.0657,.0432,1.9007;1.076,-1.1085,2.5258;-1.4926,-.2409,2.4256;.5384,1.5563,2.3834;-.0175,2.1707,1.8013;1.027,-1.1983,3.4959;-1.8604,.5286,2.8983;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 10 10 -5.86282582 0.00551908 0.00100000 F 0.00209970 0.00066667 F 0.00551908 0.00209970 0.05890430 0.01000000 F 0.01379261 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.922,.0571,-1.3048;1.1376,1.5249,-1.5475;-.7965,1.7285,-1.0051;-1.0453,-1.6048,-1.1039;.8414,-1.7293,-1.5512;1.9455,-.1582,-1.2722;-1.5261,-2.4987,.3109;2.9846,-.2931,-2.6689;3.0356,-.1965,.0852;-1.4284,2.7922,-2.2941;-1.0022,2.6573,.533;-1.7087,-2.5152,-2.4407;.1365,-.1035,.2523;.0745,.0451,1.9029;1.0833,-1.1068,2.5301;-1.4777,-.2355,2.4439;.5543,1.5603,2.3724;.007,2.1743,1.7831;.9681,-1.2551,3.4874;-1.8618,.5519,2.8722;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 11 11 -5.86302265 0.00740606 0.00100000 F 0.00255163 0.00066667 F 0.00740606 0.00255163 0.15147826 0.01000000 F 0.03437650 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.922,.0562,-1.2965;1.1141,1.5233,-1.5676;-.8126,1.7374,-1.0221;-1.0431,-1.6018,-1.0827;.8449,-1.7152,-1.5379;1.9457,-.144,-1.2603;-1.5335,-2.4928,.3327;3.0018,-.286,-2.6455;3.0255,-.1587,.1083;-1.4582,2.7828,-2.319;-1.0194,2.6792,.5082;-1.6962,-2.5204,-2.4209;.1388,-.0958,.2593;.1,.049,1.9139;1.1211,-1.0952,2.5385;-1.4219,-.2482,2.5197;.5815,1.5727,2.3505;.0465,2.1903,1.7549;.8416,-1.4065,3.4204;-1.855,.5685,2.8313;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 12 12 -5.86327727 0.00613915 0.00100000 F 0.00228088 0.00066667 F 0.00613915 0.00228088 0.04401366 0.01000000 F 0.00974765 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9218,.0611,-1.3011;1.1161,1.5243,-1.5627;-.8098,1.7361,-1.0204;-1.0441,-1.5991,-1.0881;.8421,-1.7172,-1.547;1.9421,-.1472,-1.2603;-1.5303,-2.4945,.3274;2.9972,-.2828,-2.6482;3.0245,-.1688,.1076;-1.4495,2.791,-2.3148;-1.0196,2.6673,.5191;-1.7021,-2.5139,-2.4277;.1343,-.0949,.2599;.0992,.0431,1.9123;1.1176,-1.0964,2.5506;-1.4288,-.2573,2.5061;.5754,1.5684,2.3442;.0474,2.1813,1.7357;.8613,-1.3625,3.454;-1.8516,.557,2.8385;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 13 13 -5.86339617 0.00297775 0.00100000 F 0.00091006 0.00066667 F 0.00297775 0.00091006 0.01547015 0.01000000 F 0.00393212 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9225,.062,-1.3017;1.1135,1.5236,-1.566;-.8116,1.7366,-1.0251;-1.0432,-1.5979,-1.0856;.8427,-1.7178,-1.5465;1.9405,-.1468,-1.2581;-1.5276,-2.4937,.3304;2.9976,-.2825,-2.6445;3.0207,-.1651,.1121;-1.451,2.7927,-2.3187;-1.0213,2.6655,.5166;-1.7013,-2.5134,-2.4248;.1322,-.0922,.2615;.1035,.0444,1.913;1.1227,-1.0942,2.552;-1.4223,-.2583,2.5139;.5818,1.5695,2.3412;.0472,2.182,1.7372;.8485,-1.378,3.4446;-1.8503,.5584,2.8335;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 14 14 -5.86342486 0.00233270 0.00100000 F 0.00056847 0.00066667 T 0.00233270 0.00056847 0.03557175 0.01000000 F 0.00845760 0.00666667 F Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.924,.0626,-1.2999;1.1088,1.5218,-1.5709;-.8151,1.7375,-1.0304;-1.0411,-1.5965,-1.0802;.8444,-1.7194,-1.5431;1.9384,-.1461,-1.2544;-1.5233,-2.4931,.3356;2.9994,-.2828,-2.6374;3.014,-.1585,.1194;-1.4563,2.7981,-2.3194;-1.022,2.6611,.5154;-1.6991,-2.5126,-2.4188;.1302,-.0899,.2643;.1115,.049,1.9148;1.1337,-1.0858,2.5563;-1.4091,-.2585,2.5301;.5911,1.576,2.3343;.0489,2.1837,1.7316;.8224,-1.4136,3.4212;-1.8531,.5618,2.8167;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 15 15 -5.86342581 0.00207025 0.00100000 F 0.00055025 0.00066667 T 0.00207025 0.00055025 0.01112136 0.01000000 F 0.00312390 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9249,.0616,-1.2986;1.1068,1.5216,-1.5725;-.8171,1.7369,-1.0309;-1.0391,-1.5966,-1.0784;.846,-1.721,-1.5411;1.9376,-.1456,-1.2546;-1.5196,-2.494,.3373;2.999,-.2818,-2.6372;3.0129,-.1558,.1192;-1.4601,2.8013,-2.3156;-1.0221,2.6571,.5168;-1.6978,-2.5128,-2.4164;.1301,-.0901,.2644;.1137,.0506,1.9152;1.1339,-1.0843,2.5599;-1.407,-.2553,2.531;.5971,1.5768,2.3337;.054,2.1835,1.7305;.8129,-1.4234,3.4168;-1.8565,.5661,2.8056;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 16 16 -5.86342777 0.00184216 0.00100000 F 0.00047419 0.00066667 T 0.00184216 0.00047419 0.01838928 0.01000000 F 0.00487521 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9258,.0592,-1.2961;1.1035,1.5215,-1.5737;-.8204,1.7356,-1.0293;-1.0357,-1.5973,-1.0758;.8491,-1.7232,-1.537;1.9367,-.1442,-1.2551;-1.5152,-2.496,.3393;2.9981,-.2797,-2.6377;3.0128,-.1514,.118;-1.4671,2.8054,-2.3077;-1.0227,2.6513,.5211;-1.6947,-2.5133,-2.4138;.1306,-.0918,.2641;.1154,.0518,1.9156;1.1315,-1.0843,2.5642;-1.4056,-.2483,2.5314;.6069,1.5765,2.3309;.0642,2.1833,1.7274;.8003,-1.4355,3.4122;-1.8623,.5752,2.7872;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 17 17 -5.86343692 0.00110453 0.00100000 F 0.00030239 0.00066667 T 0.00110453 0.00030239 0.00726594 0.01000000 T 0.00151735 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.926,.0588,-1.2959;1.1023,1.5215,-1.5741;-.8214,1.7352,-1.0287;-1.0345,-1.5971,-1.0747;.8503,-1.7243,-1.5348;1.9363,-.1439,-1.255;-1.5146,-2.496,.34;2.9973,-.2793,-2.638;3.0129,-.1501,.1176;-1.4692,2.8068,-2.3051;-1.0231,2.6494,.5227;-1.6933,-2.5131,-2.4131;.1306,-.0924,.2636;.1156,.0517,1.9155;1.1302,-1.0854,2.5643;-1.4056,-.2464,2.5308;.6104,1.5755,2.3301;.0674,2.1831,1.7278;.7991,-1.4367,3.4123;-1.8648,.5776,2.7799;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 18 18 -5.86343244 0.00079480 0.00100000 T 0.00023109 0.00066667 T 0.00079480 0.00023109 0.01534434 0.01000000 F 0.00296371 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9259,.0585,-1.2955;1.1,1.5212,-1.5745;-.8231,1.7348,-1.0269;-1.0326,-1.5964,-1.0723;.8524,-1.7263,-1.5308;1.9355,-.1433,-1.2546;-1.5154,-2.4953,.3416;2.9954,-.2791,-2.6386;3.0135,-.1476,.117;-1.4727,2.8081,-2.301;-1.0242,2.6464,.5263;-1.6899,-2.512,-2.412;.1306,-.0935,.2626;.1158,.0508,1.9152;1.1273,-1.0893,2.5626;-1.4053,-.2435,2.5304;.6163,1.5729,2.3281;.0725,2.1826,1.7293;.7997,-1.4363,3.4137;-1.87,.5819,2.7646;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 19 19 -5.86340551 0.00072048 0.00100000 T 0.00023218 0.00066667 T 0.00072048 0.00023218 0.01163693 0.01000000 F 0.00243937 0.00666667 T Cartesian 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9259,.0592,-1.2945;1.0989,1.521,-1.5748;-.8232,1.7351,-1.0249;-1.0319,-1.5954,-1.0702;.8536,-1.7273,-1.5293;1.9352,-.1433,-1.2548;-1.5171,-2.4943,.3429;2.9933,-.2798,-2.6402;3.0147,-.1464,.1157;-1.4736,2.8075,-2.2995;-1.0241,2.6458,.5292;-1.6871,-2.5107,-2.4113;.1314,-.094,.2618;.1157,.0495,1.9146;1.1242,-1.0943,2.5597;-1.4059,-.2428,2.5293;.6182,1.5705,2.3282;.0733,2.1817,1.7324;.8044,-1.4306,3.418;-1.8744,.5834,2.753;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 20 20 CONVERGED -5.86339659 0.00062597 0.00100000 T 0.00019466 0.00066667 T 0.00062597 0.00019466 0.00809298 0.01000000 T 0.00155298 0.00666667 T NOSYM -2 O O Ta W O W O O O O O O O Si O O O H H H 15.99491400 15.99491400 180.94799600 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 27.97692600 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.000000 298.150000 9364.1001 9486.2639 11443.7967 1 NOSYM 298.15 45.871 35.274 76.416 157.560 0.889 0.889 58.360 60.137 2.981 2.981 67.717 73.679 2857.15 188.36 3164.98 2.018333 -54.740 47.401 61.128 73.412 78.470 87.116 102.195 111.705 123.536 130.392 135.638 146.789 157.187 165.984 172.782 180.995 187.957 206.468 211.885 234.706 257.692 271.234 275.613 301.163 311.919 332.453 334.422 338.061 394.409 411.600 436.563 504.090 512.097 538.385 612.795 691.426 710.821 744.833 769.376 794.965 817.091 832.207 860.026 871.419 878.830 884.529 908.126 932.095 934.229 951.063 1146.503 2992.303 3694.078 3695.744 O O Ta W O W O O O O O O O Si O O O H H H -0.006 0.002 0.007 -0.002 -0.010 -0.022 0.005 0.005 -0.007 -0.005 0.005 0.006 -0.004 0.000 0.012 0.000 -0.002 -0.000 0.003 0.008 0.012 0.008 -0.017 0.008 -0.006 0.020 0.005 0.001 -0.018 -0.026 0.051 0.062 -0.035 -0.005 -0.001 0.011 -0.013 0.017 0.004 -0.006 -0.028 0.007 0.107 0.042 -0.029 -0.010 -0.125 -0.041 -0.126 -0.005 0.052 -0.109 -0.025 0.002 -0.066 -0.260 -0.212 0.317 -0.174 0.823 -0.030 -0.010 0.124 0.006 -0.000 -0.053 0.021 -0.016 0.033 0.026 0.010 0.066 -0.003 0.054 -0.085 0.038 0.014 -0.091 0.171 -0.020 0.098 0.042 0.035 -0.087 0.027 -0.022 -0.081 -0.036 -0.061 0.022 0.106 0.048 0.004 -0.051 -0.001 0.109 0.035 0.020 -0.016 -0.199 -0.028 -0.017 -0.375 -0.139 0.061 -0.351 0.135 -0.305 -0.124 -0.095 0.140 -0.016 -0.026 0.114 -0.526 -0.180 -0.011 -0.057 0.183 0.132 0.005 -0.014 0.018 0.146 0.144 0.283 0.047 -0.034 0.037 -0.047 -0.036 -0.037 -0.104 0.132 -0.232 0.008 0.024 -0.006 0.139 -0.023 0.038 -0.056 0.171 -0.070 0.063 -0.303 -0.051 0.173 -0.119 -0.099 -0.204 0.024 -0.035 -0.193 -0.077 0.066 0.036 -0.016 0.029 -0.012 0.094 0.017 0.091 0.238 0.115 -0.012 0.012 -0.017 -0.155 0.156 -0.023 -0.214 0.107 -0.018 0.209 0.417 0.230 0.010 -0.015 0.128 -0.001 -0.027 -0.043 0.014 0.043 -0.004 0.010 -0.013 -0.001 -0.019 -0.027 -0.021 -0.035 0.049 -0.083 -0.018 0.034 0.036 0.076 0.054 0.067 0.047 0.040 0.084 -0.076 0.016 0.082 -0.011 -0.011 0.008 0.093 0.003 -0.004 -0.080 -0.120 0.072 -0.007 0.023 -0.054 0.051 -0.002 -0.052 -0.016 -0.080 -0.081 0.015 0.150 -0.070 0.194 -0.049 -0.052 0.205 -0.011 -0.016 -0.299 -0.421 -0.321 0.353 0.188 0.494 0.243 -0.018 -0.389 0.054 0.107 0.126 0.037 0.073 0.006 0.044 -0.072 0.003 0.067 -0.140 0.200 -0.071 0.008 -0.009 -0.139 0.241 0.140 -0.308 -0.005 -0.190 0.146 -0.002 -0.186 0.137 0.221 0.079 -0.112 -0.098 0.090 0.116 -0.318 0.136 -0.003 0.041 -0.001 -0.060 -0.018 0.001 -0.056 -0.059 -0.074 -0.083 0.007 -0.045 -0.066 -0.037 0.091 -0.081 -0.030 0.113 0.021 -0.026 -0.032 0.095 0.019 0.287 -0.010 0.030 -0.018 0.054 0.066 0.093 -0.001 0.018 -0.092 -0.007 0.030 0.076 -0.042 0.084 -0.134 0.008 0.025 0.008 0.083 0.047 0.118 0.050 0.099 0.033 -0.035 -0.114 0.042 0.059 0.075 -0.075 -0.090 -0.100 -0.039 -0.076 -0.029 0.146 -0.010 -0.057 -0.025 -0.002 -0.168 -0.014 0.001 -0.196 -0.083 0.066 -0.253 0.102 -0.024 -0.158 -0.016 -0.013 -0.155 -0.010 0.095 -0.143 -0.026 -0.317 -0.267 -0.646 0.079 0.019 0.277 -0.032 0.030 0.012 0.001 0.109 -0.067 0.059 -0.061 -0.011 -0.018 -0.087 -0.104 -0.103 -0.021 0.090 0.315 -0.294 -0.070 -0.271 -0.016 -0.045 0.097 -0.076 -0.065 -0.148 0.098 0.009 0.218 0.109 -0.039 -0.151 0.154 -0.054 0.246 -0.123 0.007 0.086 -0.040 -0.005 0.026 0.033 0.223 -0.026 -0.045 -0.287 0.013 -0.024 0.002 0.055 -0.028 -0.053 -0.052 0.134 0.233 -0.060 -0.051 -0.340 -0.010 0.008 -0.034 -0.024 -0.027 0.119 -0.062 0.018 -0.006 0.041 0.034 0.016 0.040 -0.024 -0.043 0.014 -0.047 -0.006 -0.010 0.008 -0.016 0.023 0.093 -0.013 -0.005 -0.233 0.010 0.003 0.074 0.008 -0.112 -0.045 0.021 0.092 0.048 -0.021 -0.027 -0.079 -0.006 0.013 -0.003 -0.015 0.014 0.035 0.064 -0.020 0.110 -0.038 0.085 -0.004 -0.107 0.028 -0.015 -0.064 -0.312 -0.311 -0.193 0.359 0.133 0.667 0.063 0.028 -0.120 -0.070 -0.120 -0.204 -0.022 0.046 0.031 0.028 0.003 -0.040 -0.023 -0.022 -0.146 0.004 -0.059 -0.024 0.253 0.141 0.119 0.241 -0.130 0.162 -0.194 0.010 0.131 -0.082 0.192 0.189 -0.101 -0.106 0.116 -0.184 -0.162 0.177 0.041 0.046 -0.029 0.001 0.051 -0.025 0.069 0.164 0.076 0.010 -0.090 -0.058 -0.131 0.077 0.038 -0.181 0.041 0.033 0.055 0.196 0.084 -0.227 -0.120 -0.443 -0.015 0.004 0.026 -0.003 -0.013 0.012 -0.014 0.001 0.004 0.005 0.010 0.001 0.002 -0.010 -0.001 0.008 -0.012 0.018 0.034 0.010 0.010 -0.010 -0.016 0.004 0.030 -0.014 0.001 -0.011 -0.011 -0.008 -0.034 0.001 0.001 -0.020 0.013 0.010 0.017 0.003 -0.028 0.003 0.005 -0.039 0.012 -0.074 -0.206 -0.017 0.056 -0.065 -0.033 0.006 0.019 -0.060 0.011 0.048 0.633 0.606 0.293 0.150 0.076 0.212 -0.046 0.025 0.039 0.032 0.009 -0.005 0.004 -0.039 0.010 -0.005 0.041 0.005 -0.006 -0.028 0.061 0.003 -0.001 0.031 0.021 0.045 0.015 -0.104 -0.106 -0.044 0.099 0.074 -0.040 0.032 -0.023 0.005 -0.175 -0.136 0.045 -0.037 0.057 0.010 0.072 0.061 -0.090 0.030 0.022 -0.080 0.052 0.066 -0.048 -0.001 -0.067 -0.230 0.022 0.009 -0.051 -0.030 0.007 -0.002 -0.374 -0.534 -0.444 -0.131 -0.101 -0.374 -0.007 0.007 -0.014 -0.010 -0.028 -0.023 -0.017 -0.024 -0.055 -0.048 -0.001 -0.011 -0.043 0.069 -0.064 0.063 0.019 0.017 -0.125 0.065 0.004 -0.017 -0.003 -0.042 0.165 0.115 -0.059 -0.098 0.156 0.142 0.023 -0.211 0.048 -0.087 -0.011 0.018 0.115 -0.116 0.082 0.040 -0.028 0.067 0.021 0.013 0.202 -0.034 0.064 -0.049 0.020 -0.029 0.123 0.024 -0.055 0.096 0.152 0.348 0.383 0.305 0.096 0.538 -0.047 0.001 0.007 -0.036 -0.061 -0.003 -0.050 -0.003 -0.001 0.025 0.060 -0.089 0.014 -0.007 0.050 0.039 -0.031 0.044 0.213 0.256 0.092 -0.186 -0.065 -0.119 0.243 -0.125 -0.111 -0.230 -0.239 -0.114 0.064 0.153 -0.079 -0.127 -0.138 0.120 0.009 0.134 0.071 -0.030 -0.022 0.091 -0.089 -0.105 0.037 0.048 -0.009 0.294 0.021 -0.037 0.131 0.142 0.001 0.084 -0.310 -0.399 -0.161 -0.135 0.004 -0.133 -0.038 0.017 0.048 -0.029 -0.071 -0.012 -0.036 0.002 0.001 0.010 -0.006 -0.015 -0.028 -0.019 0.007 -0.001 -0.005 -0.010 0.271 -0.150 -0.015 -0.037 -0.127 -0.024 0.034 0.289 -0.036 0.495 0.163 -0.138 -0.156 -0.020 -0.007 -0.134 0.069 0.005 -0.039 -0.011 0.060 -0.024 -0.021 0.057 -0.055 -0.072 0.027 0.003 0.095 0.194 0.043 -0.025 0.032 0.037 -0.015 0.075 -0.120 -0.139 -0.023 0.226 0.133 0.520 0.036 -0.026 0.046 -0.017 -0.065 0.059 -0.074 0.136 0.045 -0.082 -0.110 0.011 -0.013 0.031 0.053 0.147 -0.010 0.005 -0.155 -0.087 0.002 0.116 -0.027 -0.020 0.199 0.083 -0.032 0.008 -0.009 -0.113 -0.114 0.283 -0.052 -0.071 -0.130 0.017 0.013 0.009 -0.073 0.023 -0.038 -0.108 0.005 -0.019 -0.047 0.020 -0.075 -0.140 0.053 -0.031 -0.145 0.046 0.017 -0.061 -0.267 -0.357 -0.282 -0.201 -0.093 -0.536 0.095 0.027 0.006 0.114 0.075 0.024 0.053 0.044 -0.019 0.000 -0.031 0.011 -0.024 0.011 0.018 0.008 0.010 -0.014 0.056 -0.156 -0.040 0.023 -0.211 0.024 -0.017 -0.002 0.001 -0.331 -0.098 0.052 -0.305 -0.148 0.040 -0.101 0.142 -0.057 -0.059 0.031 0.019 -0.050 0.018 0.017 -0.053 -0.047 -0.086 0.003 0.085 0.190 -0.008 0.017 0.002 -0.064 0.002 0.054 -0.200 -0.305 -0.243 0.212 0.108 0.544 -0.096 -0.028 0.010 0.005 0.007 -0.014 -0.017 -0.016 -0.029 -0.032 -0.020 0.009 -0.027 0.070 0.056 0.034 0.007 0.016 0.158 -0.203 -0.041 -0.049 -0.014 -0.043 0.089 -0.229 -0.026 0.027 0.291 0.196 0.214 -0.079 0.035 0.119 -0.042 -0.044 -0.094 0.174 -0.027 -0.063 0.137 -0.017 -0.006 0.079 -0.218 0.011 -0.000 0.102 -0.047 0.091 0.119 0.029 0.099 0.038 -0.163 -0.374 -0.457 -0.229 -0.045 -0.234 0.026 0.015 -0.042 -0.026 -0.058 0.037 0.029 -0.024 0.006 0.021 -0.005 0.005 0.043 -0.090 -0.019 0.015 -0.034 0.026 -0.007 0.042 0.024 -0.058 0.340 -0.058 0.106 0.237 -0.048 -0.087 0.088 0.166 0.137 0.017 0.015 -0.289 0.144 0.048 -0.118 -0.123 -0.062 -0.128 0.008 -0.065 -0.052 0.059 -0.105 -0.034 -0.019 0.164 -0.126 0.064 -0.386 -0.236 -0.035 -0.467 -0.097 -0.104 -0.187 -0.083 -0.027 0.092 -0.067 0.019 -0.042 0.040 0.049 0.066 0.008 -0.005 0.020 -0.019 0.035 0.000 -0.053 0.097 -0.091 0.005 0.024 0.008 0.159 -0.040 0.018 -0.086 -0.372 -0.020 0.041 0.043 -0.018 -0.052 0.031 0.102 0.068 0.078 -0.021 0.267 -0.188 0.002 -0.076 -0.166 -0.031 -0.054 -0.082 -0.033 -0.017 0.023 0.092 -0.038 -0.043 0.031 -0.028 -0.023 -0.361 -0.133 -0.088 -0.375 0.161 0.367 0.295 0.057 -0.037 0.210 -0.088 0.046 0.072 -0.027 -0.113 -0.062 0.072 0.045 -0.011 -0.088 0.043 -0.005 -0.055 -0.016 0.006 -0.014 -0.091 0.010 0.302 -0.174 -0.011 -0.005 0.525 -0.046 0.031 0.300 -0.018 -0.136 -0.106 -0.035 -0.220 -0.104 0.033 0.450 -0.326 -0.015 0.010 0.006 0.017 0.018 -0.006 0.015 0.022 -0.005 0.014 -0.001 0.037 -0.012 0.037 -0.019 0.083 0.021 0.004 0.151 0.004 -0.043 -0.008 0.064 0.055 0.059 0.049 0.027 -0.368 0.102 0.069 0.292 -0.025 -0.011 -0.005 -0.019 0.026 0.010 0.016 -0.066 0.205 0.016 -0.015 -0.020 0.209 -0.152 -0.020 0.042 -0.004 -0.001 -0.045 0.118 0.016 -0.100 -0.074 -0.032 0.144 0.022 -0.007 -0.130 0.094 0.016 -0.198 0.015 0.018 -0.016 -0.016 0.012 0.115 0.126 0.060 -0.072 -0.045 -0.146 0.195 -0.107 0.114 0.297 0.010 0.181 0.313 0.278 0.192 -0.146 -0.074 -0.195 -0.050 0.002 0.089 -0.035 -0.007 -0.165 0.019 -0.004 -0.004 -0.026 -0.002 -0.017 0.088 -0.098 0.386 0.010 0.038 -0.007 0.109 -0.006 0.017 0.027 0.086 0.002 -0.032 -0.205 0.020 0.022 0.049 0.035 -0.088 -0.024 -0.010 -0.087 -0.019 0.021 -0.023 0.087 -0.014 0.009 -0.046 -0.021 -0.068 -0.040 0.133 0.009 -0.099 -0.032 0.067 -0.028 -0.163 -0.005 -0.062 -0.137 0.071 0.468 0.386 0.155 -0.143 0.435 0.188 0.037 -0.510 -0.224 -0.202 -0.511 0.010 0.001 0.032 -0.013 0.006 0.047 -0.082 0.159 -0.206 0.012 0.028 0.047 0.042 -0.190 -0.037 -0.153 0.058 -0.066 0.128 -0.188 -0.023 0.060 -0.169 -0.131 -0.038 -0.011 0.072 -0.007 0.156 -0.047 -0.045 0.016 0.022 -0.006 -0.006 0.050 0.006 -0.010 0.009 -0.031 -0.036 -0.041 0.059 -0.007 -0.071 -0.018 -0.023 -0.039 0.123 0.080 0.089 -0.014 -0.065 0.104 -0.069 -0.018 0.227 -0.050 -0.043 -0.106 0.017 0.031 -0.003 0.022 -0.015 -0.011 0.024 0.017 -0.051 -0.001 0.013 0.008 -0.076 0.080 0.015 -0.029 -0.019 -0.003 0.026 -0.045 -0.017 0.037 -0.053 -0.098 0.013 -0.141 0.082 -0.015 -0.056 0.022 -0.156 -0.074 -0.008 -0.234 -0.042 -0.015 0.191 0.317 -0.073 -0.210 -0.016 0.067 0.258 -0.215 0.029 0.368 0.009 0.235 0.451 0.079 -0.075 -0.252 -0.021 0.008 0.001 0.005 -0.018 -0.022 -0.009 -0.045 0.007 -0.007 -0.000 -0.011 0.002 -0.003 0.022 -0.026 0.091 0.002 0.014 -0.002 0.042 -0.003 0.015 0.012 0.006 0.007 -0.002 -0.052 -0.001 -0.002 0.023 0.038 -0.028 0.058 -0.040 -0.011 0.010 -0.011 -0.002 -0.067 0.020 0.024 -0.131 0.029 0.198 0.009 -0.007 -0.062 0.239 0.007 -0.164 -0.067 0.003 -0.176 -0.122 -0.051 0.160 -0.413 -0.188 0.076 0.474 -0.556 -0.032 -0.071 0.007 0.056 -0.045 -0.051 0.020 -0.033 -0.005 0.011 -0.030 0.005 -0.051 0.103 -0.113 0.027 -0.021 0.008 0.026 0.159 0.141 -0.249 0.041 -0.211 -0.200 0.063 0.202 -0.062 0.214 0.242 -0.267 0.335 -0.293 0.057 0.167 -0.155 -0.093 0.152 0.009 -0.017 -0.036 0.018 0.030 0.024 0.037 -0.031 -0.044 -0.043 0.163 -0.083 0.078 0.265 0.064 0.232 0.151 0.153 0.133 -0.070 -0.080 0.004 -0.069 0.030 0.045 -0.026 -0.060 -0.003 0.013 0.008 -0.003 0.039 0.047 -0.008 0.061 0.017 0.014 0.048 0.007 0.001 -0.225 -0.317 -0.343 -0.323 -0.022 -0.285 -0.315 0.010 0.297 -0.014 -0.019 -0.010 -0.005 -0.026 0.018 -0.203 -0.321 0.366 -0.093 -0.069 0.022 0.051 0.015 0.013 0.007 -0.043 -0.014 0.023 0.040 -0.043 -0.049 0.043 0.029 -0.083 0.001 0.003 -0.039 -0.085 -0.047 0.041 0.056 -0.066 -0.045 -0.008 -0.032 0.028 0.027 -0.063 0.017 -0.036 -0.002 0.031 0.038 0.001 0.000 -0.020 -0.058 -0.053 -0.002 0.004 -0.154 -0.212 -0.225 0.239 0.008 0.239 0.280 -0.020 -0.264 -0.037 0.146 0.189 -0.221 0.286 -0.238 -0.098 -0.172 0.220 -0.005 0.039 0.112 -0.033 0.013 0.128 0.027 -0.023 -0.060 -0.083 -0.057 -0.067 0.177 -0.002 -0.010 0.207 0.065 0.086 0.204 -0.166 -0.052 -0.186 -0.144 0.038 -0.040 -0.011 -0.063 0.035 0.026 -0.048 0.002 -0.008 0.011 0.005 0.012 0.014 0.020 -0.051 -0.033 -0.009 0.002 0.013 -0.043 -0.083 -0.054 0.006 0.008 0.034 0.067 -0.005 -0.039 0.000 0.004 0.034 -0.024 0.069 -0.056 -0.007 -0.005 0.048 0.029 0.003 -0.254 -0.014 -0.058 -0.288 -0.074 0.146 0.119 0.163 0.066 0.156 -0.081 -0.180 0.180 0.096 0.056 0.335 -0.372 0.481 0.142 0.292 0.155 0.104 0.120 0.060 -0.050 -0.081 -0.035 -0.007 0.001 -0.016 0.002 -0.034 0.014 -0.002 0.066 -0.130 0.104 0.010 0.030 -0.006 0.094 0.014 0.036 -0.007 -0.015 -0.030 -0.088 -0.056 0.064 0.002 0.002 0.046 -0.056 0.124 -0.089 0.015 -0.008 -0.020 0.316 -0.512 0.053 -0.080 0.112 -0.032 -0.070 0.071 -0.167 0.001 -0.072 0.070 0.098 0.043 0.114 0.190 0.208 0.257 -0.117 -0.227 -0.308 -0.245 -0.221 0.096 0.221 0.052 -0.031 0.164 0.130 -0.015 -0.043 -0.019 0.005 -0.013 0.014 0.003 -0.097 -0.021 0.010 0.008 -0.022 -0.004 -0.045 -0.107 -0.075 -0.002 0.043 -0.049 -0.117 0.035 0.085 0.011 0.004 -0.012 0.067 -0.010 0.012 0.037 -0.021 0.037 0.583 0.367 -0.019 -0.145 -0.086 0.033 0.064 0.086 -0.026 -0.156 0.009 0.161 0.046 -0.114 -0.181 0.103 -0.119 -0.234 0.308 -0.041 0.012 -0.010 0.092 0.190 -0.564 -0.148 -0.208 0.377 0.354 -0.294 -0.017 0.041 0.017 -0.004 -0.016 0.010 0.173 -0.315 -0.148 0.018 -0.011 0.010 0.007 0.010 0.027 -0.041 0.031 -0.024 -0.012 0.006 0.033 0.027 -0.053 -0.007 0.020 -0.032 0.014 -0.011 0.055 -0.017 0.087 -0.110 -0.039 -0.002 0.020 0.131 0.010 -0.032 0.003 -0.036 -0.005 0.014 0.004 0.054 -0.003 -0.014 0.037 0.004 0.133 -0.124 0.012 -0.105 -0.051 0.046 0.482 0.268 0.220 0.499 0.260 -0.348 -0.070 -0.031 0.008 -0.003 0.011 -0.006 -0.130 -0.032 0.022 0.009 -0.020 0.008 0.015 0.023 -0.004 -0.029 0.082 -0.007 0.033 0.000 0.000 0.033 0.010 -0.004 0.034 0.021 -0.003 0.044 -0.067 0.002 -0.329 -0.171 0.015 0.036 0.020 -0.009 -0.009 -0.019 0.007 0.039 0.002 -0.049 -0.013 0.025 0.044 -0.047 0.027 0.075 -0.080 0.020 -0.003 -0.004 -0.021 -0.064 -0.246 -0.104 -0.103 0.153 0.096 -0.112 -0.006 0.022 0.008 0.063 -0.014 -0.010 -0.337 0.688 0.409 -0.026 -0.057 -0.005 -0.033 0.020 -0.006 0.031 0.066 -0.000 -0.002 0.031 -0.012 0.012 -0.029 0.004 0.013 -0.019 -0.001 -0.070 0.019 0.002 0.141 -0.223 0.059 -0.011 0.005 -0.063 -0.017 0.021 -0.036 0.023 -0.002 0.004 -0.013 -0.006 -0.006 0.019 0.037 0.037 -0.070 -0.021 -0.075 -0.007 -0.013 -0.022 -0.288 0.506 -0.072 0.208 -0.429 0.078 -0.001 -0.002 -0.000 0.051 -0.042 -0.000 -0.555 -0.299 0.027 0.004 0.062 -0.004 -0.041 0.021 0.013 0.012 0.042 0.011 -0.017 -0.048 -0.011 -0.038 -0.018 0.001 0.009 0.014 0.010 0.051 -0.016 -0.011 0.032 0.016 -0.012 -0.001 0.000 0.009 0.001 -0.003 0.004 -0.002 0.000 0.001 0.003 0.003 -0.001 -0.028 -0.005 0.014 0.009 -0.008 0.005 0.001 -0.001 0.013 0.161 -0.653 0.027 0.338 -0.408 0.012 -0.013 0.040 0.025 -0.004 0.055 -0.003 -0.176 -0.142 0.000 -0.016 0.042 -0.003 -0.021 -0.064 0.062 0.018 0.016 -0.022 0.029 -0.022 0.026 0.030 -0.045 0.054 0.062 -0.208 -0.265 -0.033 -0.034 -0.063 -0.012 -0.024 0.087 -0.005 -0.021 -0.027 -0.016 0.008 -0.018 0.033 0.004 -0.019 -0.033 0.032 -0.030 0.193 0.094 -0.036 -0.011 -0.008 -0.024 -0.030 -0.028 -0.047 -0.058 0.290 -0.026 0.397 -0.439 0.028 -0.019 0.004 0.010 -0.030 -0.032 0.005 0.617 0.313 -0.034 -0.060 0.011 -0.005 0.038 0.054 -0.066 0.065 -0.017 -0.095 0.100 -0.002 0.090 -0.009 -0.019 0.014 0.027 -0.061 -0.089 0.018 0.053 0.076 0.066 0.028 0.014 0.003 -0.007 -0.008 0.001 0.005 -0.007 -0.018 -0.001 0.010 -0.007 0.005 -0.014 0.069 0.026 -0.017 0.009 -0.003 -0.008 -0.003 0.010 0.005 -0.029 0.036 -0.009 -0.007 0.033 -0.010 0.000 0.000 0.002 -0.002 -0.006 -0.001 0.023 -0.026 -0.023 0.004 -0.001 -0.001 0.010 0.015 -0.006 -0.001 -0.002 -0.003 -0.021 0.002 -0.006 -0.012 0.018 -0.026 0.001 -0.018 -0.015 0.004 0.003 0.001 0.004 0.043 0.346 -0.040 -0.008 0.110 -0.279 0.290 -0.143 0.456 0.107 -0.186 -0.120 -0.369 -0.095 -0.003 -0.315 -0.129 0.254 -0.111 -0.135 0.052 -0.215 0.032 0.012 -0.092 0.011 0.075 -0.072 0.010 -0.005 -0.002 -0.042 -0.002 0.006 0.000 0.005 0.001 0.002 -0.005 0.006 -0.000 0.001 -0.002 0.002 0.012 0.000 -0.016 0.005 -0.002 0.006 0.073 -0.120 0.151 -0.029 0.178 0.293 -0.009 -0.009 -0.013 0.005 0.008 0.001 0.013 0.022 0.011 -0.003 0.011 -0.005 -0.003 0.011 0.004 0.030 -0.059 -0.024 -0.715 -0.102 0.513 -0.059 0.035 -0.016 -0.117 -0.070 0.050 0.003 0.006 -0.001 -0.009 0.005 0.002 0.002 -0.002 0.011 0.001 0.000 0.000 -0.002 0.006 0.004 -0.000 -0.001 0.000 -0.001 -0.001 0.001 0.006 -0.001 -0.007 0.001 0.000 0.001 -0.037 0.060 -0.072 0.025 -0.035 -0.071 -0.004 -0.006 -0.007 0.006 0.001 -0.043 -0.010 0.003 0.019 0.016 -0.019 0.015 0.024 0.037 -0.005 0.020 -0.011 -0.032 -0.652 0.018 0.626 0.013 -0.036 0.008 -0.317 -0.203 0.121 -0.025 0.019 -0.011 -0.008 0.033 -0.012 -0.001 0.003 0.003 -0.002 -0.005 -0.004 0.008 -0.028 -0.021 0.005 -0.001 -0.004 0.002 0.006 -0.004 -0.048 0.004 0.058 -0.002 0.001 0.000 0.007 -0.014 0.011 0.019 -0.032 -0.052 0.032 0.042 0.056 0.002 0.029 0.270 0.057 -0.007 -0.111 0.026 0.009 -0.048 -0.114 -0.051 0.037 0.019 -0.006 -0.033 -0.344 0.036 0.364 -0.551 0.398 -0.093 0.254 0.229 -0.168 -0.006 0.015 -0.003 -0.006 0.011 -0.003 -0.002 0.004 -0.004 -0.001 -0.002 -0.003 0.008 -0.007 -0.008 0.002 -0.001 -0.001 -0.000 -0.002 0.004 -0.016 0.001 0.018 -0.009 0.000 -0.008 0.031 -0.052 0.060 -0.003 -0.007 0.001 0.017 0.022 0.031 0.008 0.017 0.093 -0.149 0.055 -0.063 0.195 -0.175 0.064 0.129 0.095 -0.054 -0.026 -0.014 0.000 0.265 0.035 -0.201 -0.360 0.236 0.045 -0.587 -0.408 0.198 -0.003 0.031 0.000 -0.023 0.022 0.001 -0.004 0.007 -0.006 -0.001 -0.003 -0.009 0.006 -0.001 -0.003 0.003 -0.002 -0.000 -0.014 -0.025 0.039 -0.014 0.001 0.017 -0.009 0.001 -0.009 0.050 -0.083 0.096 0.022 -0.027 -0.030 0.035 0.047 0.069 -0.006 0.022 0.048 -0.103 -0.132 -0.058 -0.059 0.019 0.038 0.111 -0.005 -0.038 0.077 0.223 0.033 -0.232 0.151 0.280 0.600 -0.493 0.057 0.281 0.102 -0.074 0.007 0.142 -0.002 -0.126 0.086 0.012 -0.018 0.039 -0.009 0.008 -0.003 0.031 -0.004 0.007 -0.002 0.002 -0.007 0.008 0.043 0.081 -0.130 0.052 -0.007 -0.066 -0.013 0.002 -0.017 0.206 -0.343 0.394 0.040 -0.184 -0.313 -0.105 -0.147 -0.217 -0.016 0.037 -0.065 0.107 0.043 0.022 -0.038 0.035 -0.010 -0.088 0.021 0.037 -0.022 -0.102 -0.015 -0.192 -0.160 0.074 0.113 -0.082 -0.006 -0.422 -0.222 0.186 -0.009 -0.012 -0.014 0.029 -0.021 0.012 0.003 -0.008 0.000 0.004 0.004 0.054 0.013 0.002 -0.001 0.004 -0.002 -0.073 0.092 0.166 -0.276 -0.358 0.046 0.475 0.266 -0.000 0.353 -0.035 0.058 -0.067 -0.005 0.038 0.071 -0.160 -0.222 -0.333 0.041 0.019 0.043 -0.060 -0.045 -0.038 0.001 -0.010 0.022 0.054 0.009 -0.017 0.022 0.081 0.012 0.033 0.081 0.020 0.231 -0.185 0.030 0.065 0.010 -0.002 0.010 0.013 0.012 -0.023 0.009 0.012 -0.003 0.007 -0.003 -0.002 -0.003 -0.036 -0.012 0.005 0.018 0.000 -0.002 -0.031 -0.062 -0.111 0.188 -0.129 0.017 0.175 0.133 -0.000 0.177 0.033 -0.054 0.063 -0.001 -0.025 -0.042 0.100 0.139 0.209 -0.008 -0.011 -0.063 0.099 0.048 0.005 -0.045 0.026 0.009 -0.072 0.030 0.030 -0.035 -0.092 -0.005 0.046 -0.149 -0.162 0.368 -0.269 0.030 -0.555 -0.320 0.241 -0.005 -0.029 -0.005 0.024 -0.013 -0.008 0.002 -0.004 0.001 -0.004 -0.005 0.009 -0.001 -0.007 -0.009 0.006 0.002 0.009 0.036 0.066 -0.105 -0.004 0.000 0.001 -0.073 -0.000 -0.096 -0.020 0.033 -0.039 -0.008 0.019 0.038 0.010 0.014 0.016 -0.007 0.008 0.081 0.066 0.008 -0.105 -0.036 0.001 0.043 -0.063 0.028 0.032 -0.018 -0.006 0.008 0.098 -0.024 -0.116 0.567 -0.458 0.063 -0.488 -0.284 0.228 0.026 -0.109 0.004 -0.083 0.091 -0.002 0.005 0.003 -0.001 -0.019 -0.035 0.012 -0.185 -0.092 0.012 -0.040 0.004 -0.008 0.153 0.279 -0.439 0.261 -0.032 -0.326 0.329 -0.002 0.416 0.003 -0.004 0.005 -0.000 -0.004 -0.005 0.151 0.211 0.295 -0.037 -0.019 -0.008 -0.023 -0.003 0.012 0.009 -0.004 -0.001 0.017 -0.002 -0.006 0.004 0.005 -0.002 -0.004 0.017 0.023 -0.034 0.030 -0.001 0.101 0.056 -0.034 -0.002 0.002 -0.000 -0.001 0.004 -0.001 0.001 -0.001 -0.001 0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.002 0.000 0.001 -0.004 -0.005 0.007 0.014 -0.002 -0.018 0.010 0.001 0.011 -0.003 0.005 -0.006 -0.003 0.010 0.026 -0.007 -0.009 -0.013 0.001 0.004 0.003 0.043 -0.146 0.018 -0.034 0.083 -0.073 -0.009 0.061 -0.001 0.028 0.113 0.041 0.046 -0.127 -0.236 -0.444 0.378 -0.096 -0.585 -0.353 0.227 -0.041 0.065 -0.012 -0.034 0.071 -0.016 0.005 -0.010 0.001 0.020 0.026 -0.002 0.015 -0.040 -0.022 -0.034 -0.001 0.002 -0.097 -0.175 0.272 0.209 -0.028 -0.267 0.208 -0.001 0.256 -0.031 0.051 -0.060 -0.007 0.031 0.059 -0.119 -0.168 -0.240 -0.010 0.033 0.200 0.024 0.019 -0.151 -0.002 -0.032 0.053 -0.046 0.002 0.026 -0.017 0.005 -0.003 0.138 0.131 0.020 0.464 -0.385 0.068 -0.190 -0.103 0.091 -0.002 -0.004 -0.001 0.005 -0.002 -0.002 0.000 0.000 0.003 0.000 0.001 0.000 0.001 -0.002 -0.002 -0.001 0.000 0.000 -0.001 -0.002 0.002 0.003 -0.000 -0.004 0.003 -0.000 0.003 -0.005 0.008 -0.011 -0.004 0.003 -0.023 -0.002 -0.003 -0.004 0.002 -0.007 0.003 -0.021 0.025 -0.021 0.006 -0.003 0.008 0.004 -0.009 0.003 0.051 0.007 0.053 -0.457 -0.753 -0.453 0.029 -0.015 0.009 0.072 0.047 -0.040 0.000 0.001 -0.000 -0.001 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 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 0.001 0.002 0.003 0.006 -0.000 0.000 -0.000 -0.001 -0.000 -0.002 0.000 0.003 0.001 0.000 -0.001 -0.000 -0.001 -0.001 -0.000 -0.033 0.040 -0.036 0.483 -0.688 0.538 -0.002 -0.002 0.004 0.001 0.007 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 -0.000 -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 -0.000 0.000 -0.000 -0.000 0.000 0.001 -0.000 0.012 0.014 -0.034 -0.025 0.040 0.012 0.000 0.000 -0.000 0.001 -0.002 0.001 -0.193 -0.226 0.551 0.388 -0.648 -0.185 -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 -0.000 -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 -0.014 -0.018 0.043 -0.020 0.032 0.010 -0.000 0.001 -0.000 0.003 -0.004 0.004 0.239 0.281 -0.684 0.312 -0.522 -0.150 -54.739886 47.401098 61.127753 73.412439 78.469652 87.115877 102.194931 111.705250 123.535855 130.392306 135.637639 146.789253 157.187402 165.983885 172.782427 180.994780 187.957284 206.467790 211.884720 234.706345 257.692293 271.234385 275.612815 301.162691 311.919230 332.453069 334.421870 338.061062 394.408676 411.600394 436.562565 504.090357 512.096522 538.384822 612.794524 691.425667 710.821144 744.833190 769.375569 794.964587 817.090760 832.206718 860.026320 871.419364 878.829782 884.529343 908.125925 932.095377 934.228995 951.063328 1146.502561 2992.303227 3694.077583 3695.743611 3180.319338 165.264965 42.049402 511.999940 44.965241 398.686818 178.639626 304.487763 1193.054318 4799.467060 486.754114 220.278742 156.303845 155.765609 91.716864 1109.098890 909.478546 567.760542 775.743565 22.487090 25.590355 128.590380 806.754857 182.710683 793.282023 1165.196176 748.928329 428.917705 143.315283 846.973340 1288.120150 1156.095706 413.148934 154.809658 847.405608 8507.265871 6260.047439 285.954605 2576.106684 3580.797474 2555.110294 2682.169614 1426.261191 951.888285 259.166268 2436.945194 1011.475484 1023.264461 1224.393841 366.922495 1333.844936 1875.026061 144.422217 175.057825 -43.636779 1.963574 0.644282 9.421448 0.884416 8.705771 4.575992 8.525532 36.942928 156.863915 16.548854 8.104849 6.158366 6.480605 3.972161 50.316960 42.847915 29.382963 41.199874 1.322928 1.652935 8.742412 55.733853 13.792506 62.022295 97.097370 62.778799 36.345211 14.168277 87.382324 140.955146 146.076464 53.031820 20.891467 130.162020 1474.394062 1115.362483 53.386836 496.798534 713.519113 523.308780 559.494119 307.460180 207.917602 57.090167 540.301380 230.239326 239.070679 286.716409 87.470547 383.317321 1406.342105 133.726688 162.166608 -54.740 16.212 -0.027 0.111 -0.179 44.050 0.00011901 11.965184 1.000000 298.150000 9364.1001 9486.2639 11443.7967 1 NOSYM 298.15 45.871 35.274 76.416 157.560 0.889 0.889 58.360 60.137 2.981 2.981 67.717 73.679 784.7056000000003 AuxInfo=1/0/N:15,16,17,13,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3);;;;;;;;;;;;/CRV:4.1;;;;;;;;;;;;/rA:20nOOTaWOWO1O1O1O1O1O1O1SiOOOHHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;s16;/rC:-1.9259,.0592,-1.2945;1.0989,1.521,-1.5748;-.8232,1.7351,-1.0249;-1.0319,-1.5954,-1.0702;.8536,-1.7273,-1.5293;1.9352,-.1433,-1.2548;-1.5171,-2.4943,.3429;2.9933,-.2798,-2.6402;3.0147,-.1464,.1157;-1.4736,2.8075,-2.2995;-1.0241,2.6458,.5292;-1.6871,-2.5107,-2.4113;.1314,-.094,.2618;.1157,.0495,1.9146;1.1242,-1.0943,2.5597;-1.4059,-.2428,2.5293;.6182,1.5705,2.3282;.0733,2.1817,1.7324;.8044,-1.4306,3.418;-1.8744,.5834,2.753;/R:/0/N:10,11,7,12,8,9,1,2,5,3,4,6;15,16,17,13,14/E:(1,2)(3,4,5,6)(7,8)(11,12);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.4;4.1 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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 -7.332 -7.228 -7.059 -7.025 -6.855 -6.771 -6.659 -6.653 -6.587 -5.937 -2.648 -2.365 -1.925 -1.898 -1.204 -1.065 -0.948 -0.695 -0.504 -0.063 A A A A A A A A A A A A A A A A A A A A 0.00000000027560 0.00019992154170 0.00015460845893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 73 74 74 14 1 1 1 -1.925872 0.059228 -1.294518 1.098872 1.520984 -1.574827 0.853550 -1.727309 -1.529330 -1.517101 -2.494342 0.342852 2.993275 -0.279761 -2.640248 3.014733 -0.146412 0.115709 -1.473623 2.807461 -2.299493 -1.024070 2.645832 0.529158 -1.687081 -2.510724 -2.411293 0.131439 -0.093985 0.261816 1.124239 -1.094264 2.559667 -1.405875 -0.242767 2.529319 0.618200 1.570491 2.328175 -0.823232 1.735115 -1.024895 -1.031861 -1.595425 -1.070230 1.935198 -0.143251 -1.254831 0.115706 0.049459 1.914643 0.073342 2.181674 1.732424 0.804406 -1.430626 3.418048 -1.874445 0.583422 2.752954 1 3 -3 -1.925872 0.059228 -1.294518 Rho 0.3189172E+03 3,-3 2 3 -3 1.098872 1.520984 -1.574827 Rho 0.3189120E+03 3,-3 3 3 -3 0.853550 -1.727309 -1.529330 Rho 0.3189339E+03 3,-3 4 3 -3 -1.517101 -2.494342 0.342852 Rho 0.3193145E+03 3,-3 5 3 -3 2.993275 -0.279761 -2.640248 Rho 0.3192864E+03 3,-3 6 3 -3 3.014733 -0.146412 0.115709 Rho 0.3193096E+03 3,-3 7 3 -3 -1.473623 2.807461 -2.299493 Rho 0.3191441E+03 3,-3 8 3 -3 -1.024070 2.645832 0.529158 Rho 0.3190905E+03 3,-3 9 3 -3 -1.687081 -2.510724 -2.411293 Rho 0.3192803E+03 3,-3 10 3 -3 0.131439 -0.093985 0.261816 Rho 0.3186247E+03 3,-3 11 3 -3 1.124239 -1.094264 2.559667 Rho 0.3185388E+03 3,-3 12 3 -3 -1.405875 -0.242767 2.529319 Rho 0.3185622E+03 3,-3 13 3 -3 0.618200 1.570491 2.328175 Rho 0.3186087E+03 3,-3 14 3 -3 -0.823232 1.735115 -1.024895 Rho 0.3882647E+07 3,-3 15 3 -3 -1.031861 -1.595425 -1.070230 Rho 0.4361416E+07 3,-3 16 3 -3 1.935198 -0.143251 -1.254831 Rho 0.4361416E+07 3,-3 17 3 -3 0.115706 0.049459 1.914643 Rho 0.1943414E+04 3,-3 18 3 -3 0.073342 2.181674 1.732424 Rho 0.4242970E+00 3,-3 19 3 -3 0.804406 -1.430626 3.418048 Rho 0.4648234E+00 3,-3 20 3 -3 -1.874445 0.583422 2.752954 Rho 0.4658045E+00 3,-3 21 3 -1 -1.391895 0.840743 -1.159386 Rho 0.1131242E+00 |GRAD(Rho)| 0.7055642E-12 GRAD(Rho)x 0.3734199E-12 GRAD(Rho)y 0.5918775E-12 GRAD(Rho)z 0.8977432E-13 Laplacian 0.4713804E+00 (-1/4)Del**2(Rho)) -0.1178451E+00 Diamond 0.6902704E+00 Metallicity 0.3868129E+01 Ellipticity 0.4993200E-01 Gb(Abramov) 0.1545367E+00 Vb(Abramov) -0.1912284E+00 Hb(Abramov) -0.3669164E-01 Ex_ueg -0.4040724E-01 Ec_ueg -0.6126709E-02 Delta_ex -0.4743296E-01 Delta_ec 0.1304624E-01 Delta_et -0.1663074E+00 Pxc 0.6595260E+01 Qxc -0.3635756E+01 3,-1 22 3 -1 -0.514615 -0.051730 2.167953 Rho 0.1358652E+00 |GRAD(Rho)| 0.1011117E-13 GRAD(Rho)x 0.9380503E-14 GRAD(Rho)y 0.9137524E-15 GRAD(Rho)z -0.3661544E-14 Laplacian 0.6836569E+00 (-1/4)Del**2(Rho)) -0.1709142E+00 Diamond 0.1491531E+01 Metallicity 0.3619281E+01 Ellipticity 0.8682193E-01 Gb(Abramov) 0.2170406E+00 Vb(Abramov) -0.2631669E+00 Hb(Abramov) -0.4612635E-01 Ex_ueg -0.5158573E-01 Ec_ueg -0.7544922E-02 Delta_ex -0.7463636E-01 Delta_ec 0.2307636E-01 Delta_et -0.3133132E+00 Pxc 0.6837146E+01 Qxc -0.3234321E+01 3,-1 23 3 -1 -0.331793 0.795401 -0.346504 Rho 0.4447942E-01 |GRAD(Rho)| 0.6242370E-16 GRAD(Rho)x -0.2846010E-16 GRAD(Rho)y 0.5170755E-16 GRAD(Rho)z -0.2032413E-16 Laplacian 0.1805863E+00 (-1/4)Del**2(Rho)) -0.4514657E-01 Diamond 0.7974902E-01 Metallicity 0.2130723E+01 Ellipticity 0.8827322E-02 Gb(Abramov) 0.4613019E-01 Vb(Abramov) -0.4711380E-01 Hb(Abramov) -0.9836148E-03 Ex_ueg -0.1163940E-01 Ec_ueg -0.2112069E-02 Delta_ex -0.1451877E-01 Delta_ec 0.5535241E-02 Delta_et -0.5662487E-01 Pxc 0.5510899E+01 Qxc -0.2622971E+01 3,-1 24 3 +1 -0.254606 1.329356 0.888009 Rho 0.1298757E-01 |GRAD(Rho)| 0.1728503E-16 GRAD(Rho)x -0.2326325E-17 GRAD(Rho)y 0.1457196E-16 GRAD(Rho)z -0.9001012E-17 Laplacian 0.4828102E-01 (-1/4)Del**2(Rho)) -0.1207025E-01 Diamond 0.1828138E-02 Metallicity 0.1024196E+01 Ellipticity -0.1429226E+01 Gb(Abramov) 0.1010722E-01 Vb(Abramov) -0.8144187E-02 Hb(Abramov) 0.1963034E-02 Ex_ueg -0.2254700E-02 Ec_ueg -0.5053483E-03 Delta_ex -0.2338042E-02 Delta_ec 0.4742732E-03 Delta_et -0.3737405E-02 Pxc 0.4461675E+01 Qxc -0.4929737E+01 3,+1 25 3 -1 0.193068 1.606820 -1.305635 Rho 0.1166144E+00 |GRAD(Rho)| 0.1102754E-15 GRAD(Rho)x 0.9858108E-16 GRAD(Rho)y 0.1884818E-16 GRAD(Rho)z 0.4568557E-16 Laplacian 0.4871616E+00 (-1/4)Del**2(Rho)) -0.1217904E+00 Diamond 0.7448376E+00 Metallicity 0.3937257E+01 Ellipticity 0.4098748E-01 Gb(Abramov) 0.1611136E+00 Vb(Abramov) -0.2004369E+00 Hb(Abramov) -0.3932323E-01 Ex_ueg -0.4207796E-01 Ec_ueg -0.6342048E-02 Delta_ex -0.4944196E-01 Delta_ec 0.1351147E-01 Delta_et -0.1733912E+00 Pxc 0.6634759E+01 Qxc -0.3659258E+01 3,-1 26 3 +1 0.348652 0.798961 -0.683696 Rho 0.2751866E-01 |GRAD(Rho)| 0.9808247E-16 GRAD(Rho)x -0.8737521E-16 GRAD(Rho)y 0.4191897E-16 GRAD(Rho)z -0.1511766E-16 Laplacian 0.1003622E+00 (-1/4)Del**2(Rho)) -0.2509055E-01 Diamond 0.1179910E-01 Metallicity 0.1722220E+01 Ellipticity -0.2294651E+01 Gb(Abramov) 0.2392894E-01 Vb(Abramov) -0.2276733E-01 Hb(Abramov) 0.1161611E-02 Ex_ueg -0.6136040E-02 Ec_ueg -0.1216342E-02 Delta_ex -0.6100503E-02 Delta_ec 0.1160143E-02 Delta_et -0.1056925E-01 Pxc 0.5044665E+01 Qxc -0.5258404E+01 3,+1 27 3 -1 1.005176 -0.115196 -0.461844 Rho 0.5288542E-01 |GRAD(Rho)| 0.2428354E-15 GRAD(Rho)x -0.1982896E-15 GRAD(Rho)y 0.3123566E-17 GRAD(Rho)z 0.1401446E-15 Laplacian 0.2069525E+00 (-1/4)Del**2(Rho)) -0.5173813E-01 Diamond 0.1090266E+00 Metallicity 0.2481051E+01 Ellipticity 0.1271621E-01 Gb(Abramov) 0.5588624E-01 Vb(Abramov) -0.6003436E-01 Hb(Abramov) -0.4148114E-02 Ex_ueg -0.1466109E-01 Ec_ueg -0.2574979E-02 Delta_ex -0.1710973E-01 Delta_ec 0.5863990E-02 Delta_et -0.6264281E-01 Pxc 0.5693674E+01 Qxc -0.2917762E+01 3,-1 28 3 -1 1.479222 0.741626 -1.414746 Rho 0.1630817E+00 |GRAD(Rho)| 0.1596425E-13 GRAD(Rho)x -0.1075989E-13 GRAD(Rho)y 0.5880360E-14 GRAD(Rho)z 0.1022268E-13 Laplacian 0.6219427E+00 (-1/4)Del**2(Rho)) -0.1554857E+00 Diamond 0.1392582E+01 Metallicity 0.5393512E+01 Ellipticity 0.3956532E-01 Gb(Abramov) 0.2434261E+00 Vb(Abramov) -0.3313665E+00 Hb(Abramov) -0.8794041E-01 Ex_ueg -0.6580499E-01 Ec_ueg -0.9286125E-02 Delta_ex -0.6817728E-01 Delta_ec 0.1543689E-01 Delta_et -0.2077332E+00 Pxc 0.7086377E+01 Qxc -0.4416518E+01 3,-1 29 3 -1 -1.295498 -2.083240 -0.304805 Rho 0.2406920E+00 |GRAD(Rho)| 0.7620095E-15 GRAD(Rho)x -0.7066288E-16 GRAD(Rho)y -0.4504860E-15 GRAD(Rho)z 0.6105142E-15 Laplacian 0.8566111E+00 (-1/4)Del**2(Rho)) -0.2141528E+00 Diamond 0.3059007E+01 Metallicity 0.7492019E+01 Ellipticity 0.8420670E-03 Gb(Abramov) 0.4101746E+00 Vb(Abramov) -0.6061964E+00 Hb(Abramov) -0.1960218E+00 Ex_ueg -0.1105776E+00 Ec_ueg -0.1448696E-01 Delta_ex -0.1036741E+00 Delta_ec 0.1908605E-01 Delta_et -0.2651937E+00 Pxc 0.7632906E+01 Qxc -0.5431932E+01 3,-1 30 3 -1 -0.431437 -0.820047 -0.370818 Rho 0.5794982E-01 |GRAD(Rho)| 0.1495371E-14 GRAD(Rho)x -0.7312380E-15 GRAD(Rho)y -0.1043547E-14 GRAD(Rho)z -0.7825814E-15 Laplacian 0.2269316E+00 (-1/4)Del**2(Rho)) -0.5673291E-01 Diamond 0.1356993E+00 Metallicity 0.2635148E+01 Ellipticity 0.1414930E-01 Gb(Abramov) 0.6273854E-01 Vb(Abramov) -0.6874417E-01 Hb(Abramov) -0.6005631E-02 Ex_ueg -0.1656232E-01 Ec_ueg -0.2858806E-02 Delta_ex -0.1921702E-01 Delta_ec 0.6444852E-02 Delta_et -0.7046581E-01 Pxc 0.5793441E+01 Qxc -0.2981763E+01 3,-1 31 3 +1 -1.288364 -1.204222 1.263785 Rho 0.6359551E-02 |GRAD(Rho)| 0.1074911E-16 GRAD(Rho)x 0.5488773E-18 GRAD(Rho)y 0.3642242E-17 GRAD(Rho)z 0.1009833E-16 Laplacian 0.2556525E-01 (-1/4)Del**2(Rho)) -0.6391312E-02 Diamond 0.8801678E-03 Metallicity 0.5884016E+00 Ellipticity -0.2340415E+02 Gb(Abramov) 0.4887651E-02 Vb(Abramov) -0.3383990E-02 Hb(Abramov) 0.1503661E-02 Ex_ueg -0.8702024E-03 Ec_ueg -0.2058809E-03 Delta_ex -0.1370441E-02 Delta_ec 0.8726351E-03 Delta_et -0.5066810E-02 Pxc 0.4226726E+01 Qxc -0.1570462E+01 3,+1 32 3 -1 -1.303225 -1.212802 1.273819 Rho 0.6359592E-02 |GRAD(Rho)| 0.5594950E-17 GRAD(Rho)x -0.1372193E-18 GRAD(Rho)y 0.2961227E-17 GRAD(Rho)z -0.4745079E-17 Laplacian 0.2555658E-01 (-1/4)Del**2(Rho)) -0.6389145E-02 Diamond 0.9032132E-03 Metallicity 0.5886076E+00 Ellipticity 0.2208300E+02 Gb(Abramov) 0.4886213E-02 Vb(Abramov) -0.3383282E-02 Hb(Abramov) 0.1502932E-02 Ex_ueg -0.8702100E-03 Ec_ueg -0.2058828E-03 Delta_ex -0.1385702E-02 Delta_ec 0.9004129E-03 Delta_et -0.5217995E-02 Pxc 0.4226726E+01 Qxc -0.1538962E+01 3,-1 33 3 +1 0.523298 -0.808342 -0.684034 Rho 0.3251522E-01 |GRAD(Rho)| 0.5565098E-16 GRAD(Rho)x -0.1179768E-16 GRAD(Rho)y 0.2793734E-16 GRAD(Rho)z 0.4666209E-16 Laplacian 0.1300524E+00 (-1/4)Del**2(Rho)) -0.3251310E-01 Diamond 0.2318827E-01 Metallicity 0.1755116E+01 Ellipticity -0.5284882E+01 Gb(Abramov) 0.3118611E-01 Vb(Abramov) -0.2985912E-01 Hb(Abramov) 0.1326989E-02 Ex_ueg -0.7664796E-02 Ec_ueg -0.1474060E-02 Delta_ex -0.8586589E-02 Delta_ec 0.2036872E-02 Delta_et -0.1914787E-01 Pxc 0.5199786E+01 Qxc -0.4215575E+01 3,+1 34 3 -1 0.122524 -0.011210 1.231187 Rho 0.1348065E+00 |GRAD(Rho)| 0.8132510E-13 GRAD(Rho)x -0.1815883E-14 GRAD(Rho)y 0.2407615E-14 GRAD(Rho)z 0.8126917E-13 Laplacian 0.7140778E+00 (-1/4)Del**2(Rho)) -0.1785194E+00 Diamond 0.1530894E+01 Metallicity 0.3420205E+01 Ellipticity 0.1057518E-01 Gb(Abramov) 0.2207752E+00 Vb(Abramov) -0.2630309E+00 Hb(Abramov) -0.4225571E-01 Ex_ueg -0.5105042E-01 Ec_ueg -0.7478123E-02 Delta_ex -0.7767607E-01 Delta_ec 0.2388908E-01 Delta_et -0.3234432E+00 Pxc 0.6826636E+01 Qxc -0.3251530E+01 3,-1 35 3 -1 0.314921 0.681609 2.076302 Rho 0.1415805E+00 |GRAD(Rho)| 0.8894749E-16 GRAD(Rho)x -0.4081879E-16 GRAD(Rho)y -0.7844687E-16 GRAD(Rho)z -0.9569238E-17 Laplacian 0.7188907E+00 (-1/4)Del**2(Rho)) -0.1797227E+00 Diamond 0.1633642E+01 Metallicity 0.3686572E+01 Ellipticity 0.7972196E-01 Gb(Abramov) 0.2302419E+00 Vb(Abramov) -0.2807611E+00 Hb(Abramov) -0.5051920E-01 Ex_ueg -0.5449914E-01 Ec_ueg -0.7906742E-02 Delta_ex -0.7907069E-01 Delta_ec 0.2377362E-01 Delta_et -0.3250243E+00 Pxc 0.6892743E+01 Qxc -0.3325984E+01 3,-1 36 3 -1 -1.173341 2.312333 -1.709822 Rho 0.2137742E+00 |GRAD(Rho)| 0.1014592E-15 GRAD(Rho)x -0.5572799E-16 GRAD(Rho)y -0.3333922E-16 GRAD(Rho)z -0.7795414E-16 Laplacian 0.8091024E+00 (-1/4)Del**2(Rho)) -0.2022756E+00 Diamond 0.2468482E+01 Metallicity 0.6509313E+01 Ellipticity 0.2213129E-01 Gb(Abramov) 0.3542963E+00 Vb(Abramov) -0.5063169E+00 Hb(Abramov) -0.1520207E+00 Ex_ueg -0.9440437E-01 Ec_ueg -0.1264507E-01 Delta_ex -0.9473318E-01 Delta_ec 0.1824620E-01 Delta_et -0.2504176E+00 Pxc 0.7465706E+01 Qxc -0.5191939E+01 3,-1 37 3 -1 -0.928711 2.223518 -0.188755 Rho 0.2013803E+00 |GRAD(Rho)| 0.2979256E-15 GRAD(Rho)x 0.1463673E-16 GRAD(Rho)y -0.9302455E-16 GRAD(Rho)z -0.2826515E-15 Laplacian 0.7408668E+00 (-1/4)Del**2(Rho)) -0.1852167E+00 Diamond 0.2131141E+01 Metallicity 0.6435291E+01 Ellipticity 0.2236122E-01 Gb(Abramov) 0.3221317E+00 Vb(Abramov) -0.4590467E+00 Hb(Abramov) -0.1369150E+00 Ex_ueg -0.8717819E-01 Ec_ueg -0.1181044E-01 Delta_ex -0.8560569E-01 Delta_ec 0.1731901E-01 Delta_et -0.2379343E+00 Pxc 0.7381450E+01 Qxc -0.4942875E+01 3,-1 38 3 -1 -0.290286 2.298163 1.321002 Rho 0.4767924E-01 |GRAD(Rho)| 0.2443265E-15 GRAD(Rho)x 0.1916930E-15 GRAD(Rho)y -0.1248865E-15 GRAD(Rho)z -0.8574731E-16 Laplacian 0.1263831E+00 (-1/4)Del**2(Rho)) -0.3159578E-01 Diamond 0.8955741E-01 Metallicity 0.3418270E+01 Ellipticity 0.2490149E-01 Gb(Abramov) 0.3906433E-01 Vb(Abramov) -0.4653289E-01 Hb(Abramov) -0.7468557E-02 Ex_ueg -0.1276902E-01 Ec_ueg -0.2286998E-02 Delta_ex -0.1163395E-01 Delta_ec 0.6185528E-02 Delta_et -0.6500997E-01 Pxc 0.5583309E+01 Qxc -0.1880834E+01 3,-1 39 3 -1 0.520146 -0.424399 2.195596 Rho 0.1393981E+00 |GRAD(Rho)| 0.4749184E-13 GRAD(Rho)x -0.2204736E-13 GRAD(Rho)y 0.3378461E-13 GRAD(Rho)z -0.2505970E-13 Laplacian 0.7127979E+00 (-1/4)Del**2(Rho)) -0.1781995E+00 Diamond 0.1628038E+01 Metallicity 0.3623053E+01 Ellipticity 0.8922479E-01 Gb(Abramov) 0.2264040E+00 Vb(Abramov) -0.2746085E+00 Hb(Abramov) -0.4820452E-01 Ex_ueg -0.5338190E-01 Ec_ueg -0.7768331E-02 Delta_ex -0.7854088E-01 Delta_ec 0.2440141E-01 Delta_et -0.3337873E+00 Pxc 0.6871734E+01 Qxc -0.3218703E+01 3,-1 40 3 -1 -1.385272 -2.089800 -1.794778 Rho 0.2349207E+00 |GRAD(Rho)| 0.2022350E-12 GRAD(Rho)x 0.7556808E-13 GRAD(Rho)y 0.1067543E-12 GRAD(Rho)z 0.1542464E-12 Laplacian 0.8901362E+00 (-1/4)Del**2(Rho)) -0.2225341E+00 Diamond 0.3029877E+01 Metallicity 0.6924030E+01 Ellipticity 0.2429580E-01 Gb(Abramov) 0.4051615E+00 Vb(Abramov) -0.5877889E+00 Hb(Abramov) -0.1826274E+00 Ex_ueg -0.1070566E+00 Ec_ueg -0.1408871E-01 Delta_ex -0.1067385E+00 Delta_ec 0.1941412E-01 Delta_et -0.2670993E+00 Pxc 0.7598755E+01 Qxc -0.5497983E+01 3,-1 41 3 -1 -0.027917 -1.650559 -1.302772 Rho 0.1416043E+00 |GRAD(Rho)| 0.2678840E-15 GRAD(Rho)x -0.2648706E-15 GRAD(Rho)y 0.1222438E-16 GRAD(Rho)z 0.3815714E-16 Laplacian 0.5453805E+00 (-1/4)Del**2(Rho)) -0.1363451E+00 Diamond 0.1033842E+01 Metallicity 0.4860801E+01 Ellipticity 0.4993027E-01 Gb(Abramov) 0.2013545E+00 Vb(Abramov) -0.2663639E+00 Hb(Abramov) -0.6500938E-01 Ex_ueg -0.5451138E-01 Ec_ueg -0.7908256E-02 Delta_ex -0.5777542E-01 Delta_ec 0.1408346E-01 Delta_et -0.1860323E+00 Pxc 0.6892971E+01 Qxc -0.4102359E+01 3,-1 42 3 +1 -0.788579 0.293221 -0.584088 Rho 0.2872378E-01 |GRAD(Rho)| 0.3367718E-14 GRAD(Rho)x -0.1126965E-15 GRAD(Rho)y 0.3130092E-14 GRAD(Rho)z -0.1237477E-14 Laplacian 0.1067456E+00 (-1/4)Del**2(Rho)) -0.2668640E-01 Diamond 0.1267197E-01 Metallicity 0.1739132E+01 Ellipticity -0.2080057E+01 Gb(Abramov) 0.2552613E-01 Vb(Abramov) -0.2436586E-01 Hb(Abramov) 0.1160270E-02 Ex_ueg -0.6496916E-02 Ec_ueg -0.1277968E-02 Delta_ex -0.6509063E-02 Delta_ec 0.1129533E-02 Delta_et -0.1039690E-01 Pxc 0.5083785E+01 Qxc -0.5762612E+01 3,+1 43 3 -1 -1.498841 -0.706378 -1.180492 Rho 0.1619088E+00 |GRAD(Rho)| 0.1597447E-14 GRAD(Rho)x 0.5834770E-15 GRAD(Rho)y -0.1483758E-14 GRAD(Rho)z 0.9927565E-16 Laplacian 0.6121100E+00 (-1/4)Del**2(Rho)) -0.1530275E+00 Diamond 0.1357503E+01 Metallicity 0.5414616E+01 Ellipticity 0.4381536E-01 Gb(Abramov) 0.2401158E+00 Vb(Abramov) -0.3272042E+00 Hb(Abramov) -0.8708835E-01 Ex_ueg -0.6517468E-01 Ec_ueg -0.9210154E-02 Delta_ex -0.6696810E-01 Delta_ec 0.1520099E-01 Delta_et -0.2043238E+00 Pxc 0.7076393E+01 Qxc -0.4405510E+01 3,-1 44 3 -1 1.348648 -0.977870 -1.388457 Rho 0.1443375E+00 |GRAD(Rho)| 0.6105833E-16 GRAD(Rho)x 0.2683400E-16 GRAD(Rho)y 0.5450826E-16 GRAD(Rho)z 0.6074920E-17 Laplacian 0.5561618E+00 (-1/4)Del**2(Rho)) -0.1390405E+00 Diamond 0.1077819E+01 Metallicity 0.4920894E+01 Ellipticity 0.5063657E-01 Gb(Abramov) 0.2067275E+00 Vb(Abramov) -0.2744146E+00 Hb(Abramov) -0.6768708E-01 Ex_ueg -0.5591874E-01 Ec_ueg -0.8082025E-02 Delta_ex -0.5918312E-01 Delta_ec 0.1427705E-01 Delta_et -0.1890851E+00 Pxc 0.6918902E+01 Qxc -0.4145333E+01 3,-1 45 3 -1 2.507085 -0.217331 -2.003078 Rho 0.2363775E+00 |GRAD(Rho)| 0.8080244E-14 GRAD(Rho)x -0.4989119E-14 GRAD(Rho)y 0.6579820E-15 GRAD(Rho)z 0.6321874E-14 Laplacian 0.8892138E+00 (-1/4)Del**2(Rho)) -0.2223035E+00 Diamond 0.3053479E+01 Metallicity 0.7002996E+01 Ellipticity 0.2333086E-01 Gb(Abramov) 0.4076673E+00 Vb(Abramov) -0.5930312E+00 Hb(Abramov) -0.1853639E+00 Ex_ueg -0.1079427E+00 Ec_ueg -0.1418906E-01 Delta_ex -0.1068228E+00 Delta_ec 0.1939857E-01 Delta_et -0.2671128E+00 Pxc 0.7607459E+01 Qxc -0.5506738E+01 3,-1 46 3 -1 2.520856 -0.145095 -0.512449 Rho 0.2402276E+00 |GRAD(Rho)| 0.5995300E-15 GRAD(Rho)x -0.3719898E-15 GRAD(Rho)y -0.7505982E-17 GRAD(Rho)z -0.4701101E-15 Laplacian 0.8546474E+00 (-1/4)Del**2(Rho)) -0.2136619E+00 Diamond 0.3046108E+01 Metallicity 0.7485101E+01 Ellipticity 0.1226597E-02 Gb(Abramov) 0.4089880E+00 Vb(Abramov) -0.6043142E+00 Hb(Abramov) -0.1953261E+00 Ex_ueg -0.1102932E+00 Ec_ueg -0.1445485E-01 Delta_ex -0.1033907E+00 Delta_ec 0.1906454E-01 Delta_et -0.2649254E+00 Pxc 0.7630191E+01 Qxc -0.5423198E+01 3,-1 47 3 -1 -1.765265 0.398491 2.701063 Rho 0.3373301E+00 |GRAD(Rho)| 0.4776897E-12 GRAD(Rho)x 0.1524942E-12 GRAD(Rho)y -0.3474309E-12 GRAD(Rho)z -0.2902151E-12 Laplacian -0.1746485E+01 (-1/4)Del**2(Rho)) 0.4366212E+00 Diamond 0.6420748E+01 Metallicity -0.6449710E+01 Ellipticity 0.7825847E-02 Gb(Abramov) 0.1782659E+00 Vb(Abramov) -0.7931531E+00 Hb(Abramov) -0.6148871E+00 Ex_ueg -0.1734304E+00 Ec_ueg -0.2142787E-01 Delta_ex 0.1778287E+00 Delta_ec 0.6044733E-01 Delta_et -0.1468080E+01 Pxc 0.8093683E+01 Qxc 0.2941878E+01 3,-1 48 3 -1 0.193770 2.043548 1.864287 Rho 0.3030416E+00 |GRAD(Rho)| 0.5931800E-15 GRAD(Rho)x -0.4198499E-15 GRAD(Rho)y -0.5717959E-16 GRAD(Rho)z -0.4151133E-15 Laplacian -0.1489742E+01 (-1/4)Del**2(Rho)) 0.3724356E+00 Diamond 0.4996516E+01 Metallicity -0.6324202E+01 Ellipticity 0.4939451E-02 Gb(Abramov) 0.1442693E+00 Vb(Abramov) -0.6609741E+00 Hb(Abramov) -0.5167048E+00 Ex_ueg -0.1503331E+00 Ec_ueg -0.1890594E-01 Delta_ex 0.1447414E+00 Delta_ec 0.5281813E-01 Delta_et -0.1223054E+01 Pxc 0.7951633E+01 Qxc 0.2740373E+01 3,-1 49 3 -1 0.873514 -1.352011 3.223905 Rho 0.3373241E+00 |GRAD(Rho)| 0.2428697E-11 GRAD(Rho)x 0.1688648E-11 GRAD(Rho)y 0.1580220E-11 GRAD(Rho)z 0.7415818E-12 Laplacian -0.1758565E+01 (-1/4)Del**2(Rho)) 0.4396412E+00 Diamond 0.6440188E+01 Metallicity -0.6405215E+01 Ellipticity 0.7190214E-02 Gb(Abramov) 0.1762386E+00 Vb(Abramov) -0.7921183E+00 Hb(Abramov) -0.6158798E+00 Ex_ueg -0.1734263E+00 Ec_ueg -0.2142742E-01 Delta_ex 0.1791414E+00 Delta_ec 0.6071553E-01 Delta_et -0.1475156E+01 Pxc 0.8093660E+01 Qxc 0.2950503E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 21 43 25 28 36 37 23 41 29 40 30 44 45 46 27 32 38 34 39 22 35 49 47 48 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 16 18 14 15 16 17 19 20 18 2.024131 1.894053 2.010662 1.889845 1.788165 1.812408 2.431589 1.944978 1.743648 1.750867 2.319900 1.937667 1.748583 1.744645 2.357157 3.140477 1.693400 1.659115 1.655686 1.666862 1.654403 0.975833 0.975786 1.012587 2.024654 1.894395 2.011293 1.890165 1.788181 1.812512 2.432019 1.945549 1.743691 1.750876 2.320253 1.938205 1.748595 1.744677 2.357542 3.201057 1.701710 1.659121 1.656393 1.667583 1.654679 0.976054 0.975988 1.012641 24 23 25 23 22 23 27 23 21 21 27 23 21 21 27 35 23 21 21 20 20 18 18 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Ta W O W O O O O O O O Si O O O H H H -1.0011 -1.0014 2.1360 2.3377 -0.9876 2.3483 -0.8001 -0.8018 -0.8035 -0.9198 -0.9624 -0.8048 -1.1696 1.9743 -0.8033 -0.8064 -0.8392 0.2885 0.3089 0.3073 1.9422 1.9429 2.1214 2.1170 1.9441 2.1116 1.9655 1.9606 1.9653 1.9463 1.9440 1.9597 1.8823 2.3965 1.8603 1.8585 1.8552 0.5525 0.5926 0.5919 5.0263 5.0253 6.0967 6.1296 5.0083 6.1280 4.7991 4.8070 4.8028 4.9458 4.9892 4.8114 5.2597 7.0448 4.9120 4.9161 4.9513 0.1589 0.0985 0.1008 0.0326 0.0332 2.6154 3.3888 0.0352 3.3851 0.0356 0.0342 0.0354 0.0277 0.0292 0.0338 0.0277 0.5844 0.0310 0.0318 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 14.0305 14.0269 0.0000 14.0269 0.0000 0.0000 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 16 17 18 19 20 O O Ta W O W O O O O O O O Si O O O H H H -0.981666 -0.976276 2.252105 2.402398 -0.954809 2.404975 -0.844842 -0.852668 -0.847890 -1.001111 -0.920525 -0.858175 -1.079487 1.820563 -0.574566 -0.583852 -0.642379 0.035358 0.105713 0.097133 -0.814476 -0.800651 1.815028 1.917209 -0.774169 1.919542 -0.715369 -0.739252 -0.718997 -0.905922 -0.846674 -0.746857 -0.777479 1.418911 -0.751844 -0.759048 -0.785936 0.300551 0.398433 0.367003 -0.844291 -0.839015 1.894475 1.972067 -0.811185 1.963742 -0.718387 -0.733680 -0.720645 -0.917517 -0.922227 -0.748891 -0.885934 1.548418 -0.738252 -0.727526 -0.901301 0.444925 0.352633 0.332592 -0.52950886 -3.40709673 9.46158695 10.07026888 -0.16167050 1.00099231 -8.16148784 -8.60512620 1.30694285 8.76679670 -122.7020 136.8859 -23.9920 -142.5548 -7.1882 -159.5511 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 0 Apr15-2024 13:13:58 Nodes: 1 Procs: 1 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr15-2024 13:13:59 Nodes: 1 Procs: 1 Apr15-2024 13:14:01 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 13:14:02 Nodes: 1 Procs: 1 Apr15-2024 13:14:03 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 13:14:04 Nodes: 1 Procs: 1 Apr15-2024 13:14:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 13:14:06 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -5.59765387 -5.80013739 -5.85124910 -5.85654492 -5.86048809 -5.86145432 -5.86156898 -5.86234306 -5.86275761 -5.86282582 -5.86302265 -5.86327727 -5.86339617 -5.86342486 -5.86342581 -5.86342777 -5.86343692 -5.86343244 -5.86340551 -5.86339659 GEOMETRY CONVERGED