Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 78 79 362 (5D, 7F) def2SVP 96 96 C1[X(C13H14BIN5)] C1[X(C13H14BIN5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 363.88807 0 2 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8786,2.5642,.0994;-.2248,3.6921,-.3693;1.1311,3.6072,-.6812;1.7917,2.3926,-.5112;1.0815,1.3007,-.0394;-.225,1.4005,.2547;1.6675,4.4816,-1.0552;-1.9352,2.5408,.3726;-.7795,4.623,-.4873;2.8505,2.2749,-.7425;1.5444,.3202,.1106;-2.0799,-.0957,2.6631;-.7999,-.8916,2.6908;-1.0159,.1249,.7523;-1.6728,-1.0076,-1.0981;3.2955,-1.2079,.0479;-.1267,-.7602,1.6166;-2.2277,.5425,1.5702;4.3595,-.628,-.8275;5.2028,-1.3357,-.973;3.9774,-.3946,-1.8355;4.7962,.2882,-.3962;2.3648,-2.23,-.5201;2.8259,-3.24,-.5202;1.4378,-2.294,.0715;2.0914,-2.0058,-1.5636;3.4456,-1.1391,1.5337;2.4596,-1.1914,2.0233;4.0484,-1.9864,1.9224;3.9537,-.2154,1.8558;-.3391,-1.742,3.8892;-3.0793,-.0347,3.8332;.0039,-2.3752,4.7814;-3.8233,.0107,4.7043; /usr/local/CompChem/Gaussian/g16/g16 Output=2_p_tBuI.log chk=2_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 14 16 16 16 19 19 19 23 23 23 27 27 27 31 32 2 6 8 3 9 4 7 5 10 6 11 14 16 13 18 32 17 31 15 17 18 19 23 27 20 21 22 24 25 26 28 29 30 33 34 1.3854 1.3437 1.0916 1.3939 1.09 1.393 1.0919 1.3853 1.0901 1.3429 1.0946 1.5812 2.3249 1.5075 1.2742 1.54 1.2746 1.54 2.2668 1.5235 1.5204 1.495 1.4944 1.4949 1.1105 1.1029 1.1028 1.1103 1.1016 1.1018 1.1022 1.1102 1.1024 1.1466 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 18 12 12 17 6 6 6 15 15 17 11 11 11 19 19 23 13 12 16 16 16 20 20 21 16 16 16 24 24 25 16 16 16 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 16 18 32 32 17 31 31 15 17 18 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 120.9752 123.9771 115.047 119.021 119.4541 121.5249 119.1528 120.3773 120.4698 119.0541 121.9272 119.0182 120.9835 122.402 116.6142 120.8132 119.4521 119.7131 154.6349 112.2551 123.9139 123.8172 112.2437 124.0495 123.6936 106.9244 110.8038 110.2657 109.999 110.206 108.6392 107.2685 89.4694 91.0669 119.0738 119.5178 118.1507 103.2795 103.3763 111.7128 111.7599 112.0309 106.1571 106.2558 108.5919 111.319 111.082 112.0454 107.2609 106.7407 108.1564 110.4551 111.5573 112.0433 107.0982 108.8022 106.676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 13 12 13 12 31 32 31 32 33 34 33 34 20 33 20 33 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 1 5 5 5 5 5 5 18 18 32 32 13 32 12 31 6 15 18 6 15 17 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 14 14 16 16 16 13 13 13 13 18 18 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 16 16 15 17 18 15 17 18 19 23 27 17 31 17 31 14 14 14 14 13 13 13 12 12 12 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 -0.007 179.9073 179.6535 -0.4322 0.0744 -178.2322 -179.6149 2.0786 -0.1005 179.8093 179.987 -0.1033 0.1413 179.8925 -179.7683 -0.0172 -0.0772 179.7427 -179.8356 -0.0158 -0.0315 178.2706 -179.8614 -1.5593 -2.1737 177.6536 93.7309 -146.3992 -26.0847 -84.5945 35.2753 155.5899 -15.1053 -135.5042 106.3498 0.1596 178.8752 -178.5355 0.1802 2.6555 -178.648 -2.8715 178.4075 125.7115 -116.2752 4.4331 -125.9507 116.2378 -4.3426 -175.5938 -56.8136 65.3168 -76.2858 42.4944 164.6248 82.9621 -158.2576 -36.1273 -168.8934 -49.4333 71.6591 81.5637 -158.9762 -37.8838 -77.9673 41.4928 162.5852 45.1137 164.11 -76.3626 155.7069 -85.2968 34.2305 -44.8553 74.141 -166.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 383 A 362 A 640 383 1648.9174919954 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 26 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00098 0.00261 0.00675 0.00774 0.00884 0.00952 0.01030 0.01199 0.01391 0.01679 0.01854 0.02176 0.02205 0.02221 0.02238 0.02248 0.02316 0.02392 0.02904 0.02962 0.04282 0.04393 0.05051 0.05074 0.05424 0.05600 0.05680 0.05689 0.05739 0.05775 0.05833 0.06263 0.07731 0.09858 0.11165 0.12753 0.13669 0.15643 0.15985 0.15996 0.15997 0.16000 0.16001 0.16002 0.16005 0.16007 0.16013 0.16039 0.16078 0.16152 0.17627 0.18165 0.18419 0.20011 0.20402 0.22001 0.22440 0.23487 0.24631 0.24977 0.25009 0.25609 0.28495 0.29387 0.29924 0.30108 0.31464 0.32547 0.32570 0.32589 0.32856 0.32905 0.32949 0.33025 0.33363 0.33374 0.33414 0.33484 0.33574 0.33733 0.34596 0.34649 0.34809 0.34813 0.38467 0.43762 0.45295 0.47171 0.48226 0.54806 0.59920 0.69487 0.95504 1.36981 1.37375 -2.24721506e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61571 2.54288 2.06198 2.63473 2.05969 2.63206 2.06317 2.61771 2.05977 2.54088 2.07248 2.97331 4.32995 2.87059 2.40361 2.73295 2.40363 2.73251 4.25066 2.88045 2.87990 2.82657 2.82424 2.82411 2.09773 2.08469 2.08417 2.09730 2.08051 2.08258 2.08035 2.09707 2.08282 2.18474 2.18456 2.11138 2.15502 2.01678 2.07725 2.08416 2.12177 2.08026 2.10057 2.10235 2.07918 2.12771 2.07629 2.10956 2.13421 2.03942 2.10875 2.08471 2.08913 2.73559 1.95147 2.15625 2.17511 1.95142 2.16192 2.16950 1.89679 1.93862 1.93058 1.90503 1.90977 1.88281 1.76044 1.59748 1.68904 2.07329 2.07873 2.06668 1.81723 1.81740 1.94813 1.95225 1.95457 1.85197 1.85333 1.89793 1.94283 1.94162 1.95582 1.86985 1.86207 1.88746 1.93822 1.94513 1.95530 1.86593 1.89494 1.86019 3.15474 3.11854 3.12898 3.13252 0.00061 -3.14143 3.13771 -0.00433 0.00065 -3.10359 -3.13679 0.04215 -0.00187 3.13920 3.14017 -0.00194 0.00191 3.14092 -3.13917 -0.00016 -0.00068 3.14024 -3.13977 0.00116 -0.00061 3.10354 -3.14157 -0.03742 -0.13022 3.01073 1.58477 -2.60244 -0.51214 -1.51990 0.57608 2.66637 -0.10754 -2.19698 2.01191 0.00168 3.11621 -3.11232 0.00221 0.05270 -3.11684 -0.05505 3.11374 2.20405 -1.98806 0.08553 -2.20805 1.98601 -0.08454 -3.04282 -0.97074 1.16497 -1.33512 0.73697 2.87268 1.42274 -2.78836 -0.65265 -3.06801 -0.98394 1.13145 1.41247 -2.78665 -0.67127 -1.34805 0.73602 2.85140 0.91455 2.99294 -1.20768 2.77268 -1.43212 0.65045 -0.75120 1.32719 -2.87343 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00018 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00007 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00011 -0.00003 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00029 0.00030 0.00006 0.00004 0.00004 0.00005 0.00002 0.00003 -0.00042 -0.00043 -0.00047 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00015 0.00014 0.00013 0.00020 0.00019 0.00018 0.00027 0.00025 0.00025 0.00002 0.00003 0.00002 0.00011 0.00012 0.00011 0.00005 0.00006 0.00005 0.00050 0.00055 0.00052 0.00033 0.00038 0.00035 0.00039 0.00044 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00031 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00008 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00009 0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00022 0.00002 -0.00017 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00016 -0.00017 0.00012 0.00008 0.00013 0.00013 0.00009 0.00014 -0.00000 -0.00002 -0.00000 0.00001 0.00008 -0.00006 0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00001 -0.00008 -0.00008 -0.00000 0.00007 0.00009 -0.00002 -0.00003 -0.00003 0.00013 0.00012 0.00011 0.00005 0.00004 0.00003 0.00024 0.00024 0.00024 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00006 -0.00009 -0.00008 -0.00009 0.00006 0.00007 0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00049 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00011 0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00014 0.00001 -0.00006 0.00006 0.00001 -0.00005 0.00005 -0.00010 0.00006 0.00006 -0.00003 0.00003 -0.00002 0.00008 0.00013 -0.00019 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00009 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00013 0.00013 0.00018 0.00011 0.00017 0.00018 0.00011 0.00017 -0.00043 -0.00045 -0.00047 -0.00000 0.00009 -0.00006 0.00003 -0.00004 0.00002 0.00004 -0.00004 0.00004 -0.00007 -0.00007 -0.00003 0.00004 0.00007 0.00013 0.00011 0.00010 0.00033 0.00031 0.00030 0.00031 0.00029 0.00028 0.00026 0.00026 0.00026 0.00009 0.00010 0.00009 0.00011 0.00012 0.00011 0.00041 0.00047 0.00043 0.00039 0.00045 0.00041 0.00037 0.00043 0.00039 2.61572 2.54288 2.06198 2.63473 2.05969 2.63207 2.06317 2.61770 2.05977 2.54089 2.07246 2.97329 4.33044 2.87054 2.40362 2.73294 2.40364 2.73250 4.25077 2.88047 2.87991 2.82657 2.82424 2.82412 2.09773 2.08469 2.08417 2.09730 2.08050 2.08258 2.08035 2.09707 2.08283 2.18475 2.18456 2.11138 2.15503 2.01677 2.07726 2.08416 2.12177 2.08026 2.10057 2.10235 2.07918 2.12770 2.07630 2.10956 2.13422 2.03941 2.10875 2.08472 2.08912 2.73573 1.95148 2.15619 2.17516 1.95143 2.16187 2.16955 1.89668 1.93868 1.93064 1.90500 1.90980 1.88279 1.76052 1.59761 1.68885 2.07327 2.07872 2.06670 1.81723 1.81741 1.94812 1.95224 1.95458 1.85196 1.85336 1.89793 1.94282 1.94163 1.95582 1.86985 1.86207 1.88745 1.93824 1.94513 1.95528 1.86597 1.89492 1.86017 3.15482 3.11845 3.12900 3.13254 0.00061 -3.14143 3.13772 -0.00432 0.00066 -3.10358 -3.13679 0.04216 -0.00188 3.13920 3.14017 -0.00194 0.00191 3.14092 -3.13916 -0.00016 -0.00068 3.14025 -3.13976 0.00116 -0.00063 3.10352 -3.14159 -0.03744 -0.13009 3.01086 1.58495 -2.60232 -0.51197 -1.51972 0.57620 2.66655 -0.10796 -2.19743 2.01144 0.00168 3.11630 -3.11238 0.00224 0.05266 -3.11682 -0.05501 3.11370 2.20409 -1.98813 0.08546 -2.20809 1.98605 -0.08447 -3.04269 -0.97062 1.16507 -1.33479 0.73728 2.87298 1.42305 -2.78806 -0.65237 -3.06775 -0.98367 1.13170 1.41256 -2.78655 -0.67118 -1.34794 0.73614 2.85152 0.91496 2.99341 -1.20725 2.77306 -1.43167 0.65086 -0.75084 1.32761 -2.87305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001529 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123612e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 14 16 16 16 19 19 19 23 23 23 27 27 27 31 32 2 6 8 3 9 4 7 5 10 6 11 14 16 13 18 32 17 31 15 17 18 19 23 27 20 21 22 24 25 26 28 29 30 33 34 1.3842 1.3456 1.0912 1.3942 1.0899 1.3928 1.0918 1.3852 1.09 1.3446 1.0967 1.5734 2.2913 1.5191 1.2719 1.4462 1.2719 1.446 2.2494 1.5243 1.524 1.4958 1.4945 1.4945 1.1101 1.1032 1.1029 1.1098 1.101 1.1021 1.1009 1.1097 1.1022 1.1561 1.156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 18 12 12 17 6 6 6 15 15 17 11 11 11 19 19 23 13 12 16 16 16 20 20 21 16 16 16 24 24 25 16 16 16 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 16 18 32 32 17 31 31 15 17 18 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 120.9729 123.4734 115.5532 119.0179 119.4136 121.5685 119.1899 120.354 120.4561 119.1281 121.909 118.9628 120.8687 122.281 116.8503 120.8224 119.445 119.6982 156.7378 111.8109 123.5441 124.6245 111.8082 123.8688 124.3034 108.6779 111.0745 110.614 109.1499 109.422 107.8773 100.8658 91.5288 96.7749 118.7908 119.1023 118.4121 104.1196 104.1293 111.6197 111.8555 111.9889 106.1099 106.1881 108.7436 111.316 111.2466 112.0605 107.1344 106.6885 108.1433 111.052 111.4478 112.0306 106.9101 108.572 106.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 13 12 13 31 32 31 33 34 33 20 33 20 -1 -1 -2 180.7532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6789 179.2776 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 1 5 5 5 5 5 5 18 18 32 32 13 32 12 31 6 15 18 6 15 17 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 14 14 16 16 16 13 13 13 13 18 18 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 16 16 15 17 18 15 17 18 19 23 27 17 31 17 31 14 14 14 14 13 13 13 12 12 12 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 0.0349 -179.9904 179.7775 -0.2479 0.037 -177.8229 -179.725 2.4151 -0.1072 179.8631 179.9187 -0.111 0.1093 179.9614 -179.8609 -0.0089 -0.0392 179.9227 -179.8956 0.0662 -0.0349 177.8197 -179.9987 -2.1442 -7.4609 172.5024 90.8007 -149.1087 -29.3437 -87.0836 33.007 152.772 -6.1615 -125.8776 115.2738 0.0963 178.5459 -178.323 0.1266 3.0195 -178.5815 -3.1541 178.4043 126.2828 -113.9073 4.9004 -126.512 113.7901 -4.8437 -174.341 -55.6191 66.748 -76.4965 42.2254 164.5925 81.517 -159.7611 -37.394 -175.7837 -56.3755 64.827 80.9284 -159.6634 -38.4608 -77.2374 42.1708 163.3734 52.3999 171.4829 -69.1949 158.8626 -82.0544 37.2679 -43.0407 76.0423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0280214295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8786,2.5642,.0994;-.2248,3.6921,-.3693;1.1311,3.6072,-.6812;1.7917,2.3926,-.5112;1.0815,1.3007,-.0394;-.225,1.4005,.2547;1.6675,4.4816,-1.0552;-1.9352,2.5408,.3726;-.7796,4.6229,-.4873;2.8505,2.2749,-.7425;1.5444,.3202,.1106;-2.0799,-.0957,2.6631;-.7999,-.8916,2.6908;-1.0159,.1249,.7523;-1.6728,-1.0076,-1.0981;3.2955,-1.2079,.048;-.1267,-.7602,1.6166;-2.2277,.5425,1.5702;4.3595,-.628,-.8275;5.2028,-1.3357,-.973;3.9774,-.3946,-1.8355;4.7962,.2882,-.3962;2.3648,-2.23,-.52;2.8259,-3.24,-.5202;1.4378,-2.294,.0715;2.0914,-2.0058,-1.5636;3.4456,-1.1391,1.5337;2.4596,-1.1914,2.0233;4.0484,-1.9864,1.9224;3.9537,-.2154,1.8558;-.3391,-1.742,3.8892;-3.0793,-.0347,3.8332;.0039,-2.3752,4.7814;-3.8233,.0107,4.7043; 0.000000 1.385371 0.000000 2.394936 1.393869 0.000000 2.744562 2.403161 1.393034 0.000000 2.336144 2.744828 2.394605 1.385350 0.000000 1.343731 2.375087 2.753961 2.374425 1.342875 0.000000 3.389940 2.162028 1.091888 2.162256 3.390176 3.845846 0.000000 1.091592 2.191144 3.413097 3.833092 3.287549 2.058924 4.334036 0.000000 2.143018 1.090031 2.172531 3.403894 3.834262 3.353013 2.516005 2.531806 0.000000 3.833845 3.406638 2.176031 1.090130 2.138398 3.349258 2.523269 4.921041 4.330787 0.000000 3.302472 3.837954 3.406120 2.177702 1.094572 2.078064 4.323321 4.136087 4.926633 2.500861 0.000000 3.884685 5.194640 5.933422 5.590791 4.387211 3.388117 6.987113 3.495532 5.820808 6.444094 4.452387 0.000000 4.320218 5.541263 5.944576 5.268349 3.974921 3.393910 6.999414 4.294731 6.364864 5.927899 3.690815 1.507481 0.000000 2.528918 3.822168 4.334842 3.823845 2.531525 1.581245 5.426659 2.612672 4.671749 4.669727 2.646770 2.198081 2.199465 0.000000 3.850021 4.971432 5.415903 4.889639 3.746408 3.118554 6.425795 3.850116 5.733605 5.600157 3.684385 3.891490 3.889903 2.266759 0.000000 5.626181 6.047847 5.329276 3.941761 3.346990 4.386308 6.019789 6.443444 7.133809 3.598998 2.324931 6.080297 4.884349 4.567341 5.102688 0.000000 3.730781 4.876089 5.092672 4.260003 2.906746 2.555908 6.150892 3.964211 5.816431 4.862151 2.495576 2.313361 1.274554 1.523513 3.133922 3.791046 0.000000 2.840894 4.206336 5.073671 4.889849 3.757184 2.545088 6.130358 2.348031 4.793814 5.842753 4.050763 1.274179 2.313216 1.520416 3.135382 5.990520 2.472533 0.000000 6.203730 6.315750 5.327344 3.977100 3.884079 5.128636 5.779858 7.148721 7.355116 3.272771 3.115078 7.343894 6.250403 5.653118 6.050277 1.494958 5.110443 7.107027 0.000000 7.303568 7.423077 6.410632 5.074338 4.980683 6.201154 6.807838 8.233379 8.457543 4.315437 4.159313 8.233794 7.046477 6.616827 6.884565 2.167133 5.953152 8.075101 1.110500 0.000000 6.006528 6.042273 5.044615 3.781424 3.806057 5.025027 5.451794 6.960643 7.044271 3.096890 3.196468 7.550931 6.599763 5.647987 5.730988 2.161897 5.375277 7.140003 1.102914 1.769541 0.000000 6.134255 6.066139 4.952790 3.669992 3.866733 5.183932 5.273341 7.139823 7.063128 2.802282 3.291222 7.535745 6.499122 5.926805 6.634779 2.165156 5.420827 7.298415 1.102801 1.770595 1.791133 0.000000 5.821277 6.465271 5.968277 4.657944 3.787291 4.526288 6.768893 6.484393 7.539940 4.536433 2.752141 5.868777 4.702806 4.312051 4.258036 1.494432 3.596252 5.757331 2.576721 3.009786 2.774753 3.502595 0.000000 6.913437 7.575184 7.055633 5.726723 4.887941 5.607329 7.826311 7.542084 8.650219 5.519413 3.836046 6.639758 5.382575 5.263226 5.055319 2.161607 4.408296 6.649506 3.044447 3.079054 3.339456 4.042941 1.110290 0.000000 5.382192 6.228283 5.956854 4.735881 3.613988 4.055501 6.872454 5.902781 7.285100 4.851083 2.616671 4.891040 3.719486 3.512130 3.563502 2.151997 2.680906 4.871060 3.481391 4.022988 3.700515 4.262104 1.101572 1.781019 0.000000 5.698322 6.265528 5.762476 4.532404 3.778341 4.502703 6.521067 6.374471 7.303477 4.424311 2.917582 6.237989 5.263173 4.422530 3.922053 2.164101 4.072456 5.913455 2.753920 3.237028 2.495320 3.733753 1.101799 1.775228 1.784331 0.000000 5.871108 6.358742 5.726204 4.403369 3.743795 4.643056 6.438635 6.621378 7.425463 4.146129 2.787355 5.735428 4.407350 4.702495 5.756899 1.494866 3.593269 5.917377 2.582950 3.067489 3.491157 2.754228 2.564350 3.002679 2.739173 3.489685 0.000000 5.380418 6.064558 5.666136 4.440125 3.516274 4.129415 6.502865 5.997327 7.113487 4.451702 2.604037 4.713409 3.340600 3.927715 5.182035 2.144989 2.653276 5.018157 3.471934 4.064929 4.222416 3.674683 2.748856 3.286370 2.463566 3.696536 1.102169 0.000000 6.950304 7.467130 6.824783 5.494635 4.843180 5.702093 7.508011 7.661682 8.532291 5.166778 3.856618 6.455959 5.029464 5.610212 6.543274 2.164868 4.362179 6.775626 3.082903 3.184199 4.081754 3.333034 2.976500 3.005379 3.214968 3.997809 1.110172 1.779539 0.000000 5.844787 6.138332 5.386549 4.132595 3.760258 4.757655 5.980130 6.668962 7.162614 3.764245 3.022793 6.088507 4.873539 5.102014 6.403976 2.164888 4.123511 6.234206 2.745035 3.288972 3.695705 2.456635 3.496835 4.008182 3.719433 4.285533 1.102360 1.792528 1.774837 0.000000 5.761684 6.904895 7.187725 6.403054 5.168180 4.805975 8.197962 5.766855 7.736973 6.911005 4.698790 2.691427 1.540000 3.712579 5.214517 5.315140 2.484720 3.763414 6.750224 7.383664 7.295184 6.989892 5.195277 5.630648 4.246966 5.975772 4.498488 3.408442 4.814433 4.989373 0.000000 5.053544 6.300614 7.167227 6.963595 5.838825 4.797058 8.174596 4.462945 6.756403 7.837915 5.946595 1.540000 2.689734 3.711370 5.219387 7.506082 3.762618 2.485815 8.798225 9.663521 9.058648 8.945125 7.308053 8.006044 6.297448 7.729540 7.005803 5.940711 7.633095 7.307874 3.228982 0.000000 6.862779 7.962063 8.179172 7.344386 6.157401 5.899048 9.156897 6.882239 8.794749 7.761450 5.608506 3.745074 2.686600 4.850165 6.265041 5.882397 3.555486 4.879028 7.313277 7.824426 7.968349 7.541084 5.805227 6.067851 4.924008 6.689788 4.890926 3.877993 4.968219 5.368883 1.146600 3.985362 0.000000 6.033028 7.227996 8.153782 8.025219 6.944390 5.888858 9.127403 5.360102 7.582258 8.907003 7.071873 2.686600 3.742951 4.849018 6.271379 8.593283 4.877906 3.556922 9.897887 10.747824 10.187486 10.019475 8.402884 9.059570 7.379307 8.850852 8.013305 6.935996 8.584444 8.285391 3.984511 1.146600 4.510719 0.000000 C13H14BIN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.0649,-2.1696,1.7966;-1.0009,-2.7738,2.6199;-2.2797,-2.2258,2.7061;-2.5807,-1.0856,1.9645;-1.6008,-.5289,1.1588;-.3744,-1.0712,1.087;-3.0356,-2.6858,3.3457;.9593,-2.5264,1.6727;-.7236,-3.6648,3.1832;-3.5661,-.6206,1.9965;-1.7788,.3634,.5504;2.6708,.3655,.7101;1.7298,1.4962,.3803;.7088,-.4353,.1264;.3625,-1.3162,-1.9333;-3.068,2.0954,-.3117;.564,1.0804,.0759;2.1086,-.7738,.6139;-4.5002,1.7537,-.0532;-5.1885,2.498,-.5066;-4.7729,.778,-.4891;-4.7329,1.7346,1.0247;-2.4915,1.8323,-1.6651;-2.7476,2.6443,-2.3778;-1.3926,1.7695,-1.6223;-2.8723,.8951,-2.1017;-2.3765,3.0858,.569;-1.287,2.9205,.5532;-2.5536,4.1276,.2289;-2.7294,3.0292,1.6119;2.1188,2.9853,.4341;4.1346,.565,1.1448;2.4084,4.094,.4741;5.2245,.7135,1.4684; 0.2412096 0.1917783 0.1707950 -14.56898 -14.46753 -14.46586 -14.46443 -14.46332 -10.41781 -10.41732 -10.41185 -10.40805 -10.38890 -10.37572 -10.37375 -10.35719 -10.35613 -10.30905 -10.30385 -10.29268 -10.28809 -6.93738 -6.93003 -4.95698 -4.94632 -4.94573 -1.99113 -1.98799 -1.98744 -1.97836 -1.97835 -1.14486 -1.09307 -1.01778 -1.01411 -0.99021 -0.97482 -0.93242 -0.90348 -0.82882 -0.80433 -0.79303 -0.78917 -0.78053 -0.76926 -0.72719 -0.71481 -0.66834 -0.65010 -0.63372 -0.62743 -0.61479 -0.59138 -0.58752 -0.56887 -0.55564 -0.53979 -0.53437 -0.53271 -0.53115 -0.51455 -0.49919 -0.47789 -0.47128 -0.46910 -0.46788 -0.46356 -0.46096 -0.45241 -0.44996 -0.44669 -0.43544 -0.43259 -0.43140 -0.41358 -0.40038 -0.39755 -0.38061 -0.37878 -0.32870 -0.32450 -0.25915 -0.05454 -0.04087 -0.01066 0.03604 0.08472 0.09894 0.10118 0.11620 0.12475 0.14322 0.15041 0.15585 0.16452 0.17182 0.17949 0.18840 0.19353 0.20024 0.20038 0.20341 0.20566 0.21546 0.21698 0.22304 0.23273 0.23710 0.25517 0.26408 0.27143 0.27391 0.28794 0.29689 0.30858 0.31602 0.32108 0.33845 0.34183 0.34957 0.35382 0.36752 0.40673 0.41470 0.41998 0.42708 0.43791 0.44625 0.45646 0.46487 0.47508 0.48073 0.48723 0.49117 0.49806 0.50477 0.51316 0.52213 0.52366 0.52646 0.53390 0.54125 0.55546 0.55947 0.56360 0.57096 0.58136 0.58493 0.58811 0.59861 0.60729 0.61746 0.62716 0.63306 0.65207 0.66023 0.66873 0.67094 0.68281 0.68656 0.69239 0.70009 0.70389 0.70590 0.72292 0.72785 0.73360 0.74143 0.74417 0.74597 0.75035 0.75302 0.75413 0.75798 0.76529 0.77064 0.78044 0.78311 0.79011 0.79919 0.80291 0.81215 0.81391 0.82424 0.82649 0.83319 0.84258 0.85345 0.87143 0.88341 0.89004 0.90513 0.91866 0.92902 0.95667 0.95979 0.97971 0.98038 0.98651 1.01047 1.01603 1.02876 1.03417 1.03761 1.06835 1.07536 1.09246 1.10130 1.11340 1.12128 1.14401 1.15744 1.18012 1.19848 1.20765 1.21185 1.22466 1.22878 1.24456 1.26392 1.27095 1.28782 1.30144 1.30888 1.33700 1.34491 1.35625 1.36126 1.37201 1.38115 1.40591 1.41165 1.43445 1.45049 1.51335 1.52482 1.53115 1.55661 1.57642 1.59375 1.60746 1.62082 1.63317 1.63638 1.65567 1.65979 1.66541 1.67011 1.67281 1.67654 1.67952 1.69160 1.69320 1.72913 1.74247 1.75764 1.76274 1.77873 1.78185 1.79591 1.79925 1.81727 1.82947 1.83820 1.84526 1.86114 1.87086 1.88978 1.89168 1.90590 1.91176 1.92251 1.93762 1.94293 1.96035 1.96084 1.96851 1.97748 1.98141 1.98856 1.99796 2.01223 2.01604 2.02941 2.04779 2.05791 2.06944 2.07432 2.11843 2.14840 2.16976 2.19191 2.20590 2.23639 2.24922 2.25507 2.26417 2.27332 2.28225 2.32827 2.33454 2.33855 2.34054 2.34349 2.35005 2.36850 2.37343 2.42806 2.43035 2.45021 2.45512 2.45970 2.46543 2.50119 2.52603 2.54264 2.57339 2.60172 2.61563 2.62513 2.63163 2.64543 2.65990 2.71170 2.71632 2.73671 2.74017 2.74897 2.75334 2.78247 2.78878 2.80197 2.81211 2.82209 2.85349 2.91246 2.92899 2.94803 2.98257 2.99163 2.99677 2.99997 3.00496 3.02486 3.03078 3.03326 3.04694 3.07694 3.08186 3.08986 3.14164 3.15496 3.15645 3.19399 3.22725 3.28097 3.34325 3.44717 3.50561 3.63507 3.70610 18.86253 18.90269 19.14030 56.68733 -14.56898 -14.46752 -14.46586 -14.46443 -14.46332 -10.41781 -10.41732 -10.41182 -10.40754 -10.38888 -10.37573 -10.37378 -10.35719 -10.35613 -10.30465 -10.29761 -10.29346 -10.28888 -6.93738 -6.93003 -4.95698 -4.94632 -4.94572 -1.99113 -1.98799 -1.98744 -1.97835 -1.97834 -1.14466 -1.09306 -1.01778 -1.01410 -0.99020 -0.97480 -0.93198 -0.88455 -0.82880 -0.80406 -0.79283 -0.78620 -0.77761 -0.76919 -0.72717 -0.71437 -0.66830 -0.64979 -0.63324 -0.61533 -0.60579 -0.58996 -0.58737 -0.56877 -0.55544 -0.53449 -0.52868 -0.52631 -0.52124 -0.51183 -0.49774 -0.47136 -0.46978 -0.46834 -0.46358 -0.46208 -0.46093 -0.45128 -0.44984 -0.44640 -0.43534 -0.42725 -0.42585 -0.41334 -0.40033 -0.39725 -0.38058 -0.37852 -0.32869 -0.32435 -0.05447 -0.04078 -0.01043 0.02499 0.03608 0.08474 0.09959 0.10131 0.11613 0.12479 0.14324 0.15034 0.15604 0.16449 0.17173 0.17959 0.18960 0.19396 0.20057 0.20185 0.20459 0.20885 0.21568 0.21834 0.22468 0.23576 0.23928 0.25919 0.26626 0.27212 0.28564 0.29194 0.29852 0.30908 0.31684 0.32180 0.34022 0.34289 0.35558 0.35844 0.36917 0.40677 0.41480 0.42040 0.42737 0.43820 0.44733 0.45685 0.46558 0.47547 0.48180 0.48823 0.49198 0.49857 0.50515 0.51425 0.52237 0.52443 0.52727 0.53460 0.54315 0.55588 0.55967 0.56803 0.57124 0.58322 0.58667 0.59298 0.60043 0.61055 0.62315 0.62836 0.63728 0.65255 0.66107 0.67135 0.67322 0.68491 0.69229 0.69905 0.70284 0.70629 0.70731 0.72429 0.73006 0.73530 0.74194 0.74589 0.74879 0.75224 0.75334 0.75698 0.76010 0.76774 0.77154 0.78111 0.78540 0.79251 0.79961 0.80381 0.81346 0.81665 0.82465 0.82989 0.83613 0.84465 0.85738 0.87183 0.88511 0.89252 0.90534 0.91935 0.92986 0.95699 0.96831 0.98002 0.98048 0.98752 1.01226 1.01612 1.02994 1.03446 1.03843 1.07036 1.07592 1.09493 1.10246 1.11406 1.12160 1.14419 1.15763 1.18057 1.19993 1.20977 1.21522 1.22534 1.23079 1.25071 1.26460 1.27125 1.28968 1.30181 1.30913 1.33713 1.34498 1.35653 1.36162 1.37236 1.38125 1.40607 1.41183 1.43464 1.45081 1.51349 1.52510 1.53301 1.55682 1.58147 1.59792 1.61125 1.62422 1.63447 1.64023 1.66172 1.66924 1.66987 1.67250 1.67508 1.67882 1.68397 1.69324 1.69452 1.73016 1.74317 1.75774 1.76279 1.78189 1.78303 1.79674 1.80720 1.82076 1.83709 1.84407 1.85812 1.86552 1.87416 1.89326 1.89628 1.91256 1.91634 1.92431 1.94112 1.94518 1.96056 1.96099 1.96915 1.97768 1.98285 1.99062 1.99803 2.01349 2.01663 2.03423 2.04869 2.05853 2.07012 2.07457 2.11947 2.15417 2.17013 2.19558 2.20693 2.24900 2.25079 2.26039 2.27486 2.28274 2.29478 2.32894 2.33502 2.33866 2.34057 2.34349 2.35009 2.36855 2.37394 2.42815 2.43059 2.45206 2.45668 2.46152 2.46960 2.50163 2.52737 2.54278 2.57353 2.60718 2.62435 2.63562 2.64270 2.64607 2.66071 2.71361 2.71652 2.73859 2.74117 2.74935 2.75347 2.78378 2.78899 2.80389 2.81392 2.82534 2.85353 2.91249 2.92958 2.94817 2.98686 2.99409 3.00075 3.00287 3.00722 3.02489 3.03344 3.03614 3.04738 3.07695 3.08195 3.08993 3.14530 3.15539 3.15948 3.19459 3.22728 3.28100 3.34353 3.44719 3.50561 3.63507 3.70633 18.86253 18.90269 19.14030 56.68733 2-A. -8.9633 -5.5299 4.6821 11.5258 -155.4437 -145.4046 -129.8518 -4.8161 -14.7834 -15.9342 -11.8770 -1.8379 13.7149 -4.8161 -14.7834 -15.9342 -189.1963 -179.4166 -71.9793 -59.9107 -64.2484 -55.0027 -33.1993 -58.9946 -5.6527 8.0061 -5648.0117 -3325.8477 -1847.7186 -162.1316 -390.5350 -234.4142 -53.1132 -119.7684 29.4223 -1399.2452 -1122.7709 -714.0854 -61.4002 -73.9260 38.0648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8824,2.5646,.0331;-.2342,3.6823,-.4633;1.1263,3.6005,-.7567;1.7968,2.3989,-.5408;1.0936,1.3147,-.042;-.2188,1.4114,.234;1.6588,4.4682,-1.1513;-1.9427,2.5484,.2902;-.7965,4.6035,-.616;2.8594,2.2855,-.7552;1.5692,.3445,.1463;-2.0374,-.0759,2.691;-.7511,-.8839,2.6897;-1.0018,.1483,.7509;-1.7307,-1.024,-1.025;3.241,-1.2221,.1131;-.1048,-.7416,1.6035;-2.1924,.5675,1.6048;4.2699,-.519,-.7142;5.1387,-1.1751,-.9308;3.8679,-.2099,-1.694;4.6756,.3692,-.2014;2.3465,-2.221,-.547;2.8518,-3.2026,-.6598;1.4341,-2.392,.045;2.045,-1.9022,-1.5579;3.4323,-1.3072,1.5928;2.4762,-1.496,2.1049;4.1148,-2.1383,1.8666;3.8759,-.3867,2.0059;-.3029,-1.6872,3.8054;-2.948,-.025,3.8134;.0462,-2.3165,4.7103;-3.6548,.0072,4.7276; 0.000000 1.384175 0.000000 2.394190 1.394240 0.000000 2.744978 2.403760 1.392827 0.000000 2.339384 2.747097 2.395233 1.385231 0.000000 1.345633 2.375663 2.753784 2.374447 1.344578 0.000000 3.388836 2.162027 1.091783 2.161837 3.390374 3.845565 0.000000 1.091151 2.184631 3.409143 3.833638 3.294217 2.065921 4.328330 0.000000 2.141438 1.089941 2.173245 3.404516 3.836446 3.353480 2.516602 2.521589 0.000000 3.834154 3.406905 2.175532 1.089982 2.137572 3.349307 2.522411 4.921651 4.331074 0.000000 3.309378 3.842503 3.407793 2.178153 1.096708 2.083916 4.323896 4.148668 4.931143 2.498907 0.000000 3.920531 5.227375 5.950824 5.591989 4.382491 3.399454 7.005275 3.558038 5.862833 6.436742 4.433989 0.000000 4.355083 5.573054 5.959240 5.263515 3.962150 3.403241 7.014652 4.354095 6.406324 5.911696 3.655396 1.519051 0.000000 2.523479 3.814818 4.326630 3.816497 2.525814 1.573407 5.418328 2.618796 4.664668 4.663119 2.648406 2.210588 2.210692 0.000000 3.836292 4.970364 5.442523 4.939022 3.796392 3.130814 6.455115 3.812695 5.719102 5.665202 3.759559 3.847275 3.844286 2.249353 0.000000 5.598889 6.038396 5.337190 3.952816 3.327180 4.349644 6.039918 6.412372 7.125273 3.633489 2.291313 5.985062 4.763410 4.503961 5.104144 0.000000 3.741890 4.884627 5.093169 4.251678 2.893428 2.554166 6.151487 3.990845 5.828765 4.849038 2.470918 2.315374 1.271948 1.524266 3.103615 3.694089 0.000000 2.859138 4.220638 5.078413 4.885841 3.750768 2.546867 6.135406 2.390481 4.813487 5.834580 4.040671 1.271937 2.315402 1.523977 3.108352 5.911836 2.464161 0.000000 6.050856 6.164465 5.182071 3.828882 3.728618 4.977255 5.646267 7.000986 7.205344 3.139413 2.963028 7.181471 6.076980 5.511976 6.029805 1.495755 4.955672 6.951217 0.000000 7.153183 7.258182 6.239861 4.908572 4.832326 6.062073 6.633611 8.093299 8.289584 4.147459 4.026213 8.113075 6.919691 6.502656 6.871690 2.166349 5.839884 7.950535 1.110072 0.000000 5.765946 5.787171 4.786854 3.524947 3.570708 4.800663 5.201820 6.731159 6.788738 2.850442 2.996290 7.356534 6.403579 5.460716 5.696917 2.163978 5.190183 6.943614 1.103168 1.768854 0.000000 5.980495 5.928890 4.831887 3.538731 3.708076 5.022995 5.177359 6.985183 6.931438 2.697658 3.125869 7.323167 6.275157 5.760911 6.607570 2.165415 5.229095 7.104330 1.102897 1.769544 1.793122 0.000000 5.802047 6.443277 5.951682 4.652471 3.784875 4.514877 6.751485 6.468757 7.513702 4.540298 2.768835 5.856977 4.675335 4.302166 4.276069 1.494524 3.580720 5.745195 2.573736 3.006234 2.770326 3.500426 0.000000 6.905460 7.547503 7.019230 5.701270 4.886587 5.613923 7.778554 7.547470 8.616672 5.488911 3.857071 6.701382 5.438416 5.298004 5.087207 2.161310 4.463214 6.692273 3.035729 3.068191 3.325413 4.036559 1.109845 0.000000 5.471163 6.319690 6.053704 4.840160 3.723235 4.151242 6.967270 5.989151 7.372121 4.954812 2.741694 4.941335 3.747519 3.589510 3.609996 2.153657 2.742387 4.933860 3.482252 4.019558 3.702536 4.265209 1.100956 1.778716 0.000000 5.572579 6.130286 5.636173 4.426755 3.681261 4.394935 6.395049 6.255036 7.161372 4.341026 2.859827 6.168848 5.186273 4.337984 3.912943 2.164564 3.995372 5.835921 2.752352 3.239284 2.491121 3.730904 1.102054 1.774473 1.783891 0.000000 6.003284 6.524225 5.909556 4.578436 3.874990 4.750431 6.635488 6.741834 7.595837 4.329944 2.879482 5.713084 4.345410 4.742101 5.795617 1.494454 3.581961 5.928871 2.577805 3.049240 3.492339 2.752320 2.567574 3.000566 2.750487 3.493655 0.000000 5.662259 6.384145 5.998815 4.757301 3.797428 4.383603 6.844163 6.259174 7.437591 4.756772 2.836631 4.767922 3.336476 4.078386 5.264710 2.151114 2.735318 5.128780 3.481253 4.050574 4.245245 3.692614 2.752207 3.270567 2.476278 3.710408 1.100876 0.000000 7.102821 7.630271 6.981825 5.635109 4.969142 5.834766 7.667082 7.819375 8.702558 5.293307 3.950123 6.540815 5.091889 5.714172 6.616072 2.162797 4.452443 6.868061 3.050667 3.130721 4.056702 3.298241 2.993134 3.018287 3.250953 4.008360 1.109721 1.775980 0.000000 5.936669 6.288674 5.575883 4.309115 3.850941 4.810337 6.201100 6.739082 7.321757 3.974658 3.051884 5.961013 4.703607 5.064893 6.405248 2.164231 4.016702 6.156009 2.751698 3.292500 3.704109 2.466426 3.495853 4.010466 3.718744 4.283731 1.102180 1.788752 1.773235 0.000000 5.713467 6.859918 7.128533 6.324143 5.075811 4.728963 8.142855 5.743317 7.704887 6.825114 4.584997 2.616599 1.445982 3.631411 5.080448 5.138977 2.404535 3.673757 6.534687 7.232221 7.058415 6.713365 5.123207 5.673298 4.201735 5.858666 4.357951 3.263735 4.845469 4.732070 0.000000 5.026221 6.276843 7.115509 6.880937 5.743978 4.724811 8.127678 4.477213 6.758040 7.741889 5.830075 1.446217 2.612844 3.632703 5.088194 7.309534 3.671688 2.408268 8.534697 9.445892 8.764808 8.625177 7.201857 7.984022 6.245506 7.570008 6.876266 5.874123 7.624897 7.068540 3.124041 0.000000 6.823664 7.926509 8.128047 7.271382 6.071721 5.831262 9.109855 6.867244 8.772944 7.678785 5.498235 3.665889 2.601997 4.780106 6.141745 5.704286 3.486392 4.792945 7.106018 7.684925 7.749664 7.264225 5.739260 6.123240 4.867961 6.592195 4.711996 3.655984 4.967077 5.069958 1.156117 3.875622 0.000000 6.021977 7.221630 8.114717 7.949581 6.856070 5.828405 9.093707 5.392486 7.605878 8.814017 6.956495 2.602043 3.657698 4.782514 6.152887 8.387918 4.787864 3.493467 9.627596 10.523349 9.893165 9.686170 8.294664 9.036766 7.319837 8.697210 7.860098 6.835777 8.553063 8.017155 3.867394 1.156021 4.370016 0.000000 C13H14BIN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.1607,-2.2344,1.733;-1.1274,-2.8561,2.5044;-2.4001,-2.2916,2.578;-2.6642,-1.1177,1.8763;-1.6556,-.5422,1.1211;-.4344,-1.1014,1.0606;-3.1797,-2.7648,3.1782;.8581,-2.6104,1.6268;-.878,-3.7728,3.0386;-3.6431,-.6391,1.9019;-1.807,.3803,.5477;2.6193,.3712,.8095;1.6712,1.4997,.4419;.6758,-.453,.1535;.4815,-1.2838,-1.9277;-2.982,2.1236,-.3637;.5257,1.063,.1028;2.0643,-.7678,.6972;-4.3836,1.727,-.0241;-5.1254,2.4157,-.4798;-4.6285,.7199,-.4019;-4.568,1.7522,1.063;-2.4576,1.8157,-1.7289;-2.7955,2.5693,-2.4703;-1.3567,1.8176,-1.7432;-2.8038,.8352,-2.0939;-2.3233,3.2104,.4227;-1.2272,3.1493,.3405;-2.6192,4.2144,.0541;-2.5979,3.1735,1.4895;2.0229,2.9008,.5062;3.9751,.5832,1.2657;2.3167,4.0169,.5732;5.052,.7793,1.6376; 0.2419111 0.1967186 0.1739515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. 1 0.7547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C N N 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 0.00143 -0.00021 0.00041 -0.00100 0.03273 0.00256 0.00002 0.00004 0.00002 0.00008 -0.00154 0.00007 -0.00008 0.00023 0.00000 0.20888 0.00080 -0.00005 -0.03695 0.02526 0.00678 0.00472 -0.03569 0.02472 0.00630 0.00495 -0.03619 0.00758 0.02483 0.00395 -0.00001 -0.00001 0.00003 0.00001 1.60378 -0.23797 0.46002 -1.12499 36.79682 0.82749 0.09029 0.19322 0.08674 0.37271 -6.90275 0.07513 -0.09240 0.33189 0.00023 234.82426 0.25908 -0.01745 -41.54081 112.89034 30.31248 21.08967 -40.11902 110.51407 28.14852 22.11284 -40.68021 33.86151 110.97888 17.63746 -0.01394 -0.00864 0.01124 0.00182 0.57227 -0.08491 0.16415 -0.40142 13.13002 0.29527 0.03222 0.06895 0.03095 0.13299 -2.46307 0.02681 -0.03297 0.11843 0.00008 83.79114 0.09245 -0.00623 -14.82279 40.28208 10.81625 7.52532 -14.31546 39.43417 10.04409 7.89041 -14.51571 12.08263 39.60002 6.29349 -0.00497 -0.00308 0.00401 0.00065 0.53496 -0.07938 0.15344 -0.37526 12.27410 0.27602 0.03012 0.06445 0.02893 0.12432 -2.30251 0.02506 -0.03082 0.11071 0.00008 78.32894 0.08642 -0.00582 -13.85652 37.65616 10.11115 7.03476 -13.38226 36.86352 9.38933 7.37605 -13.56946 11.29498 37.01857 5.88322 -0.00465 -0.00288 0.00375 0.00061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.000774 -0.000046 -0.001365 -0.001408 -0.014295 0.002393 -0.000685 0.000238 -0.000244 -0.002687 -0.002350 0.001100 0.002412 0.002054 0.000363 -0.290378 0.005010 0.001022 0.019067 0.013780 0.009702 0.008499 -0.008087 -0.007388 0.005073 -0.008328 -0.007161 0.007524 -0.006643 -0.008106 0.001751 0.000640 0.001284 0.000411 0.001259 0.000755 0.001119 0.002135 0.015859 0.001277 0.000580 0.000276 0.000378 0.001851 0.013660 -0.000593 -0.001097 -0.000364 0.000364 0.509736 -0.001930 -0.000141 -0.008313 -0.005937 -0.001313 -0.007399 -0.007725 -0.005076 -0.007751 -0.002841 0.011865 -0.002550 0.011380 -0.001098 -0.000819 -0.000309 -0.000530 -0.000240 -0.000485 -0.000709 0.000245 -0.000728 -0.001565 -0.003670 0.000105 -0.000514 -0.000134 0.000836 -0.011311 -0.000507 -0.001314 -0.001691 -0.000727 -0.219357 -0.003079 -0.000881 -0.010754 -0.007843 -0.008389 -0.001100 0.015813 0.012463 0.002677 0.011169 -0.004705 -0.004974 -0.004738 0.009204 -0.000933 -0.000331 -0.000755 -0.000171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001532 -0.000948 -0.000154 -0.000544 -0.007947 -0.005189 0.000091 -0.000904 -0.000324 0.001536 -0.024371 -0.000460 -0.000321 -0.001919 -0.001526 -0.483313 -0.002239 -0.000887 -0.000089 -0.002826 0.011378 0.001601 -0.002293 -0.000689 -0.001746 -0.001658 0.004418 0.010174 0.004989 0.000996 0.000496 -0.000186 0.000684 -0.000092 0.001099 -0.000113 0.000435 -0.000810 0.006626 0.000489 -0.000089 0.000333 0.000163 -0.001516 0.012455 0.000280 0.000393 -0.000007 -0.000769 0.260186 0.000035 0.000201 -0.001730 0.001175 0.002880 -0.011903 -0.005027 -0.004081 -0.013103 -0.001172 0.005273 0.008250 0.003184 0.003552 0.000349 0.000194 0.000210 0.000112 -0.001224 -0.001837 -0.001276 -0.005184 -0.018741 -0.003113 -0.001057 -0.000387 -0.000511 -0.004869 -0.018270 -0.000115 -0.000111 -0.000302 0.000681 -0.553033 0.000118 -0.000095 -0.001483 -0.002096 0.000633 -0.002125 -0.002517 -0.004540 0.001112 0.010120 0.009500 0.004146 0.004748 0.010761 0.000046 -0.000035 0.000059 -0.000044 0.8434 0.2258 -0.4876 0.2795 0.5906 0.757 -0.4589 0.7747 -0.435 -0.0018 -0.001 0.0029 -0.244 -0.139 0.383 -0.087 -0.05 0.137 -0.081 -0.046 0.128 1 C 13 0.3007 0.5777 0.7588 0.9011 0.0885 -0.4244 -0.3124 0.8114 -0.494 -0.0022 -1.0E-4 0.0022 -0.289 -0.012 0.3 -0.103 -0.004 0.107 -0.096 -0.004 0.1 2 C 13 0.9473 -0.0938 -0.3063 0.3009 0.5893 0.7498 -0.1101 0.8025 -0.5864 -0.0015 -6.0E-4 0.0021 -0.2 -0.078 0.278 -0.071 -0.028 0.099 -0.067 -0.026 0.093 3 C 13 0.2657 0.5829 0.7679 0.964 -0.167 -0.2067 0.0078 0.7952 -0.6063 -0.0049 -0.0011 0.0061 -0.663 -0.153 0.816 -0.237 -0.055 0.291 -0.221 -0.051 0.272 4 C 13 0.9186 -0.0033 -0.3953 0.325 0.5755 0.7505 -0.225 0.8178 -0.5297 -0.0171 -0.0131 0.0302 -2.297 -1.753 4.05 -0.82 -0.626 1.445 -0.766 -0.585 1.351 5 C 13 0.3141 0.5667 0.7617 0.6425 0.4639 -0.61 0.699 -0.681 0.2184 -0.0058 -0.0018 0.0076 -0.223 -0.07 0.293 -0.08 -0.025 0.105 -0.074 -0.023 0.098 6 N 14 0.2414 0.5954 0.7663 0.9686 -0.1964 -0.1525 0.0597 0.7791 -0.6241 -7.0E-4 -7.0E-4 0.0014 -0.397 -0.368 0.765 -0.142 -0.131 0.273 -0.132 -0.123 0.255 7 H 1 0.3186 0.5968 0.7364 0.6701 0.4077 -0.6204 -0.6704 0.6911 -0.27 -7.0E-4 -6.0E-4 0.0013 -0.365 -0.331 0.696 -0.13 -0.118 0.248 -0.122 -0.11 0.232 8 H 1 0.2941 0.5784 0.7609 0.8998 0.101 -0.4245 -0.3223 0.8095 -0.4907 -5.0E-4 -4.0E-4 8.0E-4 -0.245 -0.19 0.436 -0.088 -0.068 0.155 -0.082 -0.064 0.145 9 H 1 0.2287 0.6135 0.7558 0.9476 -0.3183 -0.0284 0.2232 0.7227 -0.6542 -0.0036 -0.0032 0.0067 -1.907 -1.685 3.592 -0.681 -0.601 1.282 -0.636 -0.562 1.198 10 H 1 0.197 0.5617 0.8036 0.8206 0.354 -0.4486 -0.5365 0.7478 -0.3911 -0.021 -0.0197 0.0407 -11.219 -10.497 21.716 -4.003 -3.746 7.749 -3.742 -3.502 7.244 11 H 1 0.2013 0.9476 0.2482 -0.2188 -0.2034 0.9543 0.9548 -0.2464 0.1664 -7.0E-4 -5.0E-4 0.0013 -0.097 -0.073 0.17 -0.035 -0.026 0.061 -0.032 -0.024 0.057 12 C 13 -0.074 0.2924 0.9534 0.1185 0.9519 -0.2827 0.9902 -0.0921 0.1051 -0.0014 -0.0011 0.0025 -0.185 -0.148 0.333 -0.066 -0.053 0.119 -0.062 -0.049 0.111 13 C 13 0.2315 0.4691 0.8523 0.4266 0.7384 -0.5223 0.8743 -0.4845 0.0292 -0.0019 -0.0013 0.0031 -0.318 -0.215 0.534 -0.114 -0.077 0.19 -0.106 -0.072 0.178 14 B 11 0.7298 0.5219 0.4416 -0.1231 -0.5351 0.8358 0.6725 -0.6643 -0.3263 -0.0012 -0.0011 0.0022 -0.128 -0.113 0.241 -0.046 -0.04 0.086 -0.043 -0.038 0.08 15 I 127 0.9147 0.4003 -0.0557 -0.13 0.422 0.8972 -0.3827 0.8134 -0.438 -0.5177 -0.5172 1.0349 -69.474 -69.4 138.874 -24.79 -24.764 49.554 -23.174 -23.149 46.323 16 C 13 -0.0653 -0.2217 0.9729 0.2749 0.9333 0.2312 0.9592 -0.2826 -0.0 -0.0031 -0.0026 0.0057 -0.12 -0.099 0.219 -0.043 -0.035 0.078 -0.04 -0.033 0.073 17 N 14 -0.102 0.0047 0.9948 0.4707 0.8812 0.0441 0.8764 -0.4727 0.0921 -9.0E-4 -6.0E-4 0.0015 -0.035 -0.024 0.059 -0.012 -0.009 0.021 -0.012 -0.008 0.02 18 N 14 0.0525 0.4183 0.9068 -0.024 0.9083 -0.4176 0.9983 -1.0E-4 -0.0577 -0.0115 -0.0076 0.0192 -1.548 -1.024 2.572 -0.552 -0.365 0.918 -0.516 -0.341 0.858 19 C 13 0.0258 0.5553 0.8313 0.1572 0.819 -0.5519 0.9872 -0.1449 0.0662 -0.0092 -0.0051 0.0143 -4.912 -2.703 7.616 -1.753 -0.965 2.718 -1.639 -0.902 2.54 20 H 1 -0.4182 0.5196 0.7451 -0.3345 0.6745 -0.6581 0.8445 0.5245 0.1083 -0.0096 -0.0076 0.0171 -5.103 -4.041 9.144 -1.821 -1.442 3.263 -1.702 -1.348 3.05 21 H 1 0.475 0.416 0.7755 -0.313 0.9034 -0.293 0.8225 0.1036 -0.5593 -0.0095 -0.0073 0.0168 -5.085 -3.876 8.962 -1.815 -1.383 3.198 -1.696 -1.293 2.989 22 H 1 0.7557 0.6243 0.1981 -0.6272 0.7769 -0.0557 -0.1886 -0.0821 0.9786 -0.0113 -0.0057 0.017 -1.516 -0.764 2.28 -0.541 -0.273 0.814 -0.506 -0.255 0.761 23 C 13 0.8547 0.4505 0.258 -0.4891 0.8654 0.109 -0.1742 -0.2194 0.96 -0.009 -0.0053 0.0142 -4.793 -2.806 7.598 -1.71 -1.001 2.711 -1.599 -0.936 2.535 24 H 1 0.6684 0.2368 0.7051 -0.1015 0.9681 -0.2289 0.7369 -0.0815 -0.6711 -0.0094 -0.0078 0.0172 -4.999 -4.178 9.177 -1.784 -1.491 3.274 -1.667 -1.394 3.061 25 H 1 0.7624 0.5961 -0.2519 -0.6431 0.6543 -0.3979 -0.0724 0.4653 0.8822 -0.0092 -0.0074 0.0166 -4.929 -3.93 8.859 -1.759 -1.402 3.161 -1.644 -1.311 2.955 26 H 1 -0.6701 -0.1656 0.7236 0.7008 -0.4624 0.5432 0.2446 0.8711 0.4259 -0.0118 -0.006 0.0178 -1.578 -0.804 2.382 -0.563 -0.287 0.85 -0.526 -0.268 0.795 27 C 13 -0.5992 0.4989 0.6261 -0.111 0.7228 -0.6821 0.7928 0.4783 0.3777 -0.0096 -0.008 0.0176 -5.104 -4.282 9.386 -1.821 -1.528 3.349 -1.703 -1.428 3.131 28 H 1 0.8471 -0.0847 -0.5246 0.4616 -0.3717 0.8054 0.2632 0.9245 0.2758 -0.0091 -0.0051 0.0142 -4.862 -2.723 7.586 -1.735 -0.972 2.707 -1.622 -0.908 2.53 29 H 1 0.8087 0.4282 -0.4032 -0.5706 0.7374 -0.3614 0.1426 0.5224 0.8407 -0.0093 -0.0071 0.0165 -4.988 -3.811 8.799 -1.78 -1.36 3.14 -1.664 -1.271 2.935 30 H 1 -0.1638 0.2264 0.9602 -0.1458 0.9571 -0.2505 0.9757 0.181 0.1237 -0.001 -9.0E-4 0.0019 -0.132 -0.122 0.253 -0.047 -0.043 0.09 -0.044 -0.041 0.084 31 C 13 -0.1947 -0.0349 0.9802 0.1724 0.9826 0.0692 0.9656 -0.1825 0.1853 -4.0E-4 -3.0E-4 7.0E-4 -0.049 -0.046 0.096 -0.018 -0.016 0.034 -0.017 -0.015 0.032 32 C 13 -0.2172 0.3795 0.8993 -0.248 0.8696 -0.4269 0.9441 0.3157 0.0947 -8.0E-4 -8.0E-4 0.0015 -0.03 -0.029 0.059 -0.011 -0.01 0.021 -0.01 -0.01 0.02 33 N 14 -3.52643354e+00 -2.17563361e+00 1.84209156e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 7 1 1 1 1 1 6 6 5 53 6 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 6 7 7 -0.000823063 0.001157480 -0.000035747 -0.000834363 -0.000363339 0.000092398 0.000027753 -0.000153101 -0.000020344 -0.000142240 -0.000615016 0.000008320 0.001217328 -0.000258054 -0.000227414 -0.001105418 -0.001751340 0.002568132 -0.000046716 -0.000048112 0.000093713 0.000122713 0.001244531 -0.000549345 -0.000055492 -0.000083661 0.000092179 -0.000046022 -0.000113009 0.000082934 0.001079539 -0.000041534 -0.000344341 -0.032518692 0.006505859 0.027933494 0.019551304 -0.025782839 0.028898513 0.002067582 0.002227373 -0.007650755 0.000249784 0.000626006 0.003967809 -0.000015462 0.000624733 0.000003014 -0.005373358 -0.001887673 0.009719386 -0.000475673 -0.005291516 0.010168814 0.000045114 -0.000050402 -0.000149190 -0.000167452 0.000131974 0.000060146 0.000062012 -0.000054330 -0.000081350 0.000012924 -0.000120537 0.000038974 0.000100820 0.000121333 -0.000175632 -0.000421158 0.000202097 0.000129700 0.000276891 -0.000793455 -0.000138251 0.000100989 -0.000065953 -0.000136648 0.000012077 0.000193379 -0.000340809 0.000802553 -0.000570157 0.000837067 -0.000587429 0.000283164 0.000115936 -0.000105558 -0.000148092 0.000043326 -0.022066714 0.039714721 -0.056124751 0.046650302 -0.003396500 -0.054541021 0.006890400 -0.012417854 0.018061618 -0.014485277 0.000973824 0.017600123 0.056124751 0.012348157 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7547 0.7547 0.7547 0.7547 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 open 1 1 1 -1099.32403885259 -1099.32404081182 -0.000001959223 -1099.32404093417 -0.000000122354 -1099.32404093777 -0.000000003597 -1099.32404094120 -0.000000003432 -1099.32404094146 -0.000000000266 -1099.32404094155 -0.000000000084 -1099.32404094155 0.000000000000 -1099.32404094 8 0.7546 9.066956150827e+02 -5.806402431446e+03 2.141294807734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C N N 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 0.00161 -0.00030 0.00071 -0.00080 0.03745 0.00263 0.00002 0.00005 0.00003 0.00013 -0.00188 0.00001 0.00005 0.00035 0.00000 0.21178 -0.00003 -0.00004 -0.03643 0.02488 0.00634 0.00482 -0.03535 0.02459 0.00617 0.00488 -0.03583 0.00659 0.02482 0.00462 -0.00003 -0.00002 0.00007 0.00001 1.81129 -0.33524 0.80104 -0.89937 42.10280 0.85014 0.08940 0.20265 0.11744 0.57098 -8.40108 0.01580 0.05398 0.50228 0.00025 238.07799 -0.00929 -0.01383 -40.94985 111.22392 28.32779 21.54514 -39.73626 109.91534 27.57432 21.82507 -40.27980 29.47221 110.96371 20.65505 -0.03028 -0.01903 0.02176 0.00203 0.64631 -0.11962 0.28583 -0.32092 15.02333 0.30335 0.03190 0.07231 0.04190 0.20374 -2.99771 0.00564 0.01926 0.17923 0.00009 84.95215 -0.00331 -0.00494 -14.61193 39.68746 10.10806 7.68784 -14.17889 39.22053 9.83920 7.78773 -14.37283 10.51642 39.59461 7.37023 -0.01080 -0.00679 0.00776 0.00072 0.60418 -0.11182 0.26720 -0.30000 14.04398 0.28358 0.02982 0.06760 0.03917 0.19046 -2.80230 0.00527 0.01800 0.16754 0.00008 79.41427 -0.00310 -0.00461 -13.65940 37.10031 9.44913 7.18669 -13.25459 36.66381 9.19780 7.28006 -13.43589 9.83087 37.01351 6.88978 -0.01010 -0.00635 0.00726 0.00068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001008 0.000005 -0.001566 -0.001357 -0.017520 0.002456 -0.000660 0.000192 -0.000259 -0.002204 -0.007434 0.001152 0.002527 0.002103 0.000390 -0.205191 0.005407 0.001005 0.019533 0.014004 0.008807 0.007365 -0.008576 -0.007574 0.003855 -0.008307 -0.007544 0.006420 -0.006888 -0.007878 0.001906 0.000679 0.001479 0.000427 0.001389 0.000948 0.001430 0.002477 0.019966 0.001491 0.000625 0.000339 0.000416 0.001786 0.019006 -0.000600 -0.001288 -0.000335 0.000370 0.383754 -0.002202 -0.000189 -0.009057 -0.006287 -0.000188 -0.007493 -0.008569 -0.005588 -0.007809 -0.001854 0.013653 -0.000132 0.012509 0.000173 -0.000882 -0.000333 -0.000686 -0.000263 -0.000381 -0.000953 0.000136 -0.001120 -0.002446 -0.003947 0.000036 -0.000531 -0.000157 0.000418 -0.011572 -0.000552 -0.001239 -0.001769 -0.000760 -0.178563 -0.003205 -0.000816 -0.010476 -0.007717 -0.008619 0.000128 0.017145 0.013162 0.003955 0.010161 -0.006109 -0.006289 -0.005622 0.007705 -0.001024 -0.000346 -0.000793 -0.000164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001545 -0.000915 -0.000060 -0.000089 -0.007340 -0.005383 0.000178 -0.000935 -0.000297 0.001824 -0.024442 -0.000504 -0.000373 -0.002096 -0.001543 -0.529304 -0.002055 -0.000918 0.001523 -0.001882 0.011917 0.001643 -0.002321 -0.001291 -0.001757 -0.001575 0.004709 0.011401 0.003624 0.001389 0.000529 -0.000207 0.000678 -0.000105 0.001146 -0.000238 0.000383 -0.001291 0.006223 0.000593 -0.000158 0.000328 0.000134 -0.001689 0.012531 0.000329 0.000532 0.000051 -0.000758 0.324087 0.000370 0.000251 -0.003041 0.000382 0.001553 -0.012264 -0.003871 -0.002735 -0.013133 -0.000735 0.004473 0.006420 0.002752 0.003708 0.000495 0.000243 0.000210 0.000138 -0.001348 -0.001997 -0.001258 -0.005328 -0.021152 -0.003709 -0.001036 -0.000409 -0.000512 -0.004455 -0.021748 -0.000107 -0.000149 -0.000346 0.000652 -0.551190 0.000054 -0.000103 -0.001499 -0.002039 -0.000240 -0.002497 -0.001378 -0.003677 0.000971 0.010851 0.008329 0.003715 0.003963 0.011520 0.000056 -0.000049 0.000102 -0.000032 0.8718 0.2258 -0.4347 0.237 0.5821 0.7778 -0.4287 0.7811 -0.454 -0.002 -0.001 0.003 -0.266 -0.14 0.405 -0.095 -0.05 0.145 -0.089 -0.047 0.135 1 C 13 0.2834 0.5451 0.789 0.9196 0.0789 -0.3848 -0.272 0.8346 -0.4789 -0.0024 0.0 0.0024 -0.325 0.004 0.321 -0.116 0.001 0.115 -0.108 0.001 0.107 2 C 13 0.9596 -0.0898 -0.2665 0.2732 0.5221 0.8079 -0.0666 0.8481 -0.5256 -0.0017 -5.0E-4 0.0022 -0.224 -0.074 0.297 -0.08 -0.026 0.106 -0.075 -0.025 0.099 3 C 13 0.2741 0.5476 0.7905 0.9576 -0.2316 -0.1717 0.089 0.804 -0.5879 -0.0053 -0.0011 0.0064 -0.706 -0.148 0.854 -0.252 -0.053 0.305 -0.235 -0.049 0.285 4 C 13 0.9339 -0.0177 -0.3572 0.309 0.5425 0.7812 -0.18 0.8399 -0.5121 -0.0198 -0.0147 0.0344 -2.652 -1.969 4.621 -0.946 -0.703 1.649 -0.885 -0.657 1.541 5 C 13 0.2887 0.561 0.7759 0.673 0.4575 -0.5812 -0.681 0.6899 -0.2455 -0.0064 -0.0017 0.0081 -0.247 -0.066 0.313 -0.088 -0.024 0.112 -0.082 -0.022 0.105 6 N 14 0.2759 0.5548 0.7849 0.9545 -0.2539 -0.1561 0.1127 0.7923 -0.5996 -8.0E-4 -7.0E-4 0.0014 -0.401 -0.364 0.765 -0.143 -0.13 0.273 -0.134 -0.121 0.255 7 H 1 0.373 0.6064 0.7023 0.6618 0.3566 -0.6594 -0.6503 0.7107 -0.2682 -7.0E-4 -6.0E-4 0.0013 -0.379 -0.341 0.719 -0.135 -0.122 0.257 -0.126 -0.114 0.24 8 H 1 0.2781 0.5499 0.7875 0.9161 0.0948 -0.3897 -0.2889 0.8298 -0.4774 -5.0E-4 -3.0E-4 8.0E-4 -0.249 -0.185 0.435 -0.089 -0.066 0.155 -0.083 -0.062 0.145 9 H 1 0.1736 0.6043 0.7776 0.9443 -0.3262 0.0427 0.2794 0.7269 -0.6273 -0.0034 -0.0029 0.0063 -1.826 -1.553 3.378 -0.651 -0.554 1.206 -0.609 -0.518 1.127 10 H 1 0.1139 0.5093 0.853 0.8776 0.3509 -0.3267 -0.4657 0.7858 -0.407 -0.0229 -0.0219 0.0448 -12.21 -11.67 23.88 -4.357 -4.164 8.521 -4.073 -3.893 7.965 11 H 1 0.2309 0.962 0.146 -0.2094 -0.0974 0.973 0.9502 -0.2552 0.1789 -7.0E-4 -6.0E-4 0.0013 -0.099 -0.082 0.181 -0.035 -0.029 0.065 -0.033 -0.027 0.06 12 C 13 -0.0233 0.7288 0.6843 -0.1689 -0.6775 0.7158 0.9854 -0.0989 0.1389 -0.0014 -0.0012 0.0026 -0.19 -0.164 0.354 -0.068 -0.059 0.126 -0.063 -0.055 0.118 13 C 13 0.2439 0.4928 0.8352 0.4389 0.7119 -0.5482 0.8648 -0.5003 0.0426 -0.002 -0.0014 0.0033 -0.335 -0.233 0.568 -0.12 -0.083 0.203 -0.112 -0.078 0.19 14 B 11 0.7156 0.499 0.4888 -0.168 -0.5563 0.8138 0.678 -0.6645 -0.3143 -0.0012 -0.001 0.0023 -0.129 -0.113 0.242 -0.046 -0.04 0.086 -0.043 -0.038 0.081 15 I 127 0.8533 0.5205 0.0306 -0.2663 0.3847 0.8838 -0.4482 0.7623 -0.4669 -0.5164 -0.5161 1.0326 -69.299 -69.261 138.559 -24.728 -24.714 49.441 -23.116 -23.103 46.218 16 C 13 -0.0985 -0.2416 0.9654 0.2267 0.9391 0.2582 0.969 -0.2443 0.0377 -0.0033 -0.0027 0.0059 -0.126 -0.103 0.229 -0.045 -0.037 0.082 -0.042 -0.035 0.076 17 N 14 -0.1814 -0.0993 0.9784 0.451 0.8757 0.1725 0.8739 -0.4725 0.1141 -9.0E-4 -7.0E-4 0.0015 -0.033 -0.026 0.059 -0.012 -0.009 0.021 -0.011 -0.009 0.02 18 N 14 0.0612 0.4892 0.87 -0.1 0.8703 -0.4823 0.9931 0.0575 -0.1021 -0.0115 -0.0084 0.0199 -1.548 -1.127 2.675 -0.552 -0.402 0.954 -0.516 -0.376 0.892 19 C 13 0.0345 0.5893 0.8072 0.0913 0.8024 -0.5898 0.9952 -0.0941 0.0261 -0.0092 -0.005 0.0142 -4.903 -2.669 7.572 -1.75 -0.952 2.702 -1.635 -0.89 2.526 20 H 1 -0.4053 0.5302 0.7447 0.3984 -0.6307 0.6659 0.8228 0.5666 0.0444 -0.0096 -0.0075 0.0171 -5.141 -3.982 9.122 -1.834 -1.421 3.255 -1.715 -1.328 3.043 21 H 1 0.4797 0.4879 0.7293 -0.3758 0.8653 -0.3318 0.7929 0.1149 -0.5984 -0.0096 -0.0072 0.0169 -5.127 -3.868 8.995 -1.829 -1.38 3.21 -1.71 -1.29 3.0 22 H 1 0.7327 0.6677 0.1317 -0.6656 0.7434 -0.066 -0.142 -0.0393 0.9891 -0.0114 -0.0064 0.0178 -1.528 -0.854 2.383 -0.545 -0.305 0.85 -0.51 -0.285 0.795 23 C 13 0.8334 0.5193 0.189 -0.541 0.8365 0.0872 -0.1128 -0.175 0.9781 -0.009 -0.0051 0.0141 -4.801 -2.741 7.542 -1.713 -0.978 2.691 -1.601 -0.914 2.516 24 H 1 0.681 0.3517 0.6423 -0.1986 0.933 -0.3002 -0.7048 0.0769 0.7052 -0.0094 -0.0077 0.0172 -5.036 -4.134 9.17 -1.797 -1.475 3.272 -1.68 -1.379 3.059 25 H 1 0.7307 0.6077 -0.3112 0.6803 -0.6097 0.4067 -0.0574 0.5089 0.8589 -0.0093 -0.0073 0.0166 -4.964 -3.914 8.878 -1.771 -1.397 3.168 -1.656 -1.306 2.961 26 H 1 -0.6757 -0.1143 0.7282 0.7009 -0.4057 0.5867 0.2284 0.9068 0.3543 -0.0116 -0.0065 0.0181 -1.552 -0.876 2.428 -0.554 -0.312 0.866 -0.518 -0.292 0.81 27 C 13 -0.5977 0.469 0.6502 0.2281 -0.678 0.6988 0.7686 0.566 0.2982 -0.0095 -0.0078 0.0173 -5.075 -4.16 9.235 -1.811 -1.484 3.295 -1.693 -1.388 3.08 28 H 1 0.7951 -0.0222 -0.6061 0.5748 -0.2911 0.7647 0.1934 0.9564 0.2187 -0.0091 -0.0051 0.0141 -4.848 -2.701 7.549 -1.73 -0.964 2.694 -1.617 -0.901 2.518 29 H 1 0.7461 0.4656 -0.4759 -0.6477 0.673 -0.3571 0.154 0.5747 0.8037 -0.0094 -0.0073 0.0167 -5.003 -3.883 8.886 -1.785 -1.386 3.171 -1.669 -1.295 2.964 30 H 1 -0.1951 0.2177 0.9563 -0.1341 0.96 -0.2459 0.9716 0.1763 0.1581 -0.0011 -0.001 0.0021 -0.149 -0.13 0.279 -0.053 -0.046 0.1 -0.05 -0.043 0.093 31 C 13 -0.203 0.0838 0.9756 0.2016 0.9786 -0.0421 0.9582 -0.1882 0.2156 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.05 0.104 -0.019 -0.018 0.037 -0.018 -0.017 0.035 32 C 13 -0.2136 0.8806 -0.4229 -0.198 0.3849 0.9015 0.9566 0.2763 0.0922 -9.0E-4 -8.0E-4 0.0017 -0.035 -0.031 0.065 -0.012 -0.011 0.023 -0.012 -0.01 0.022 33 N 14 PT20860.100S 2024-07-22T19:10:34.000 -14.56811 -14.46768 -14.46622 -14.46209 -14.46068 -10.41148 -10.40740 -10.40366 -10.40315 -10.38843 -10.37505 -10.37301 -10.35509 -10.35371 -10.30970 -10.30527 -10.29171 -10.28830 -6.93618 -6.92448 -4.95572 -4.94518 -4.94454 -1.98995 -1.98680 -1.98622 -1.97723 -1.97722 -1.14338 -1.08997 -1.01781 -1.01226 -0.98648 -0.97425 -0.93186 -0.90380 -0.84041 -0.80355 -0.79482 -0.78941 -0.78059 -0.77012 -0.74998 -0.71490 -0.66828 -0.64998 -0.63409 -0.62840 -0.61383 -0.59114 -0.58652 -0.56847 -0.55525 -0.53993 -0.53562 -0.53375 -0.53081 -0.51431 -0.49924 -0.47807 -0.47502 -0.46954 -0.46881 -0.46530 -0.46134 -0.45282 -0.44876 -0.44568 -0.43239 -0.43114 -0.43058 -0.41238 -0.39482 -0.39074 -0.37801 -0.37291 -0.32760 -0.32277 -0.26000 -0.05316 -0.04032 -0.01021 0.02873 0.08441 0.09250 0.09999 0.11900 0.12595 0.14968 0.15120 0.16063 0.16568 0.17362 0.18100 0.18982 0.19710 0.19980 0.20425 0.21411 0.21781 0.22179 0.22500 0.23189 0.23445 0.23795 0.26302 0.26671 0.27353 0.29065 0.29157 0.29793 0.30903 0.31619 0.33252 0.33914 0.34321 0.35114 0.35497 0.37644 0.41737 0.42048 0.42208 0.43850 0.44248 0.44753 0.46092 0.47173 0.47455 0.48147 0.48878 0.49615 0.50096 0.50899 0.51423 0.52439 0.52598 0.53136 0.53660 0.54393 0.56384 0.56491 0.56907 0.57453 0.58317 0.58816 0.59123 0.60111 0.60916 0.62168 0.62892 0.63513 0.65700 0.66242 0.66714 0.67004 0.68477 0.68885 0.69302 0.70421 0.70537 0.71241 0.72252 0.72745 0.73536 0.74206 0.74822 0.75000 0.75140 0.75353 0.75602 0.75963 0.76531 0.77435 0.78215 0.78277 0.79206 0.80424 0.80618 0.81376 0.81852 0.82398 0.82862 0.83700 0.84562 0.86317 0.87262 0.89126 0.89659 0.91152 0.93432 0.94151 0.96994 0.97072 0.98381 0.98508 0.99303 1.01294 1.01680 1.03767 1.04029 1.05164 1.07478 1.08138 1.09805 1.10920 1.11488 1.13502 1.15011 1.15989 1.17506 1.19852 1.20990 1.21628 1.21995 1.23190 1.24342 1.25362 1.27069 1.27935 1.30431 1.31097 1.34333 1.35571 1.35653 1.36474 1.37168 1.38881 1.40161 1.41622 1.44725 1.46574 1.51692 1.52401 1.53192 1.54605 1.57418 1.59892 1.61143 1.61914 1.63305 1.63793 1.65494 1.65869 1.66125 1.66344 1.67261 1.67545 1.68147 1.69313 1.70344 1.73212 1.74849 1.76248 1.76283 1.78212 1.78551 1.79688 1.80313 1.81853 1.83076 1.83634 1.84759 1.86177 1.87394 1.88661 1.88939 1.90584 1.92771 1.94102 1.94562 1.94899 1.96522 1.96701 1.98282 1.98901 2.00018 2.01033 2.01450 2.01479 2.02032 2.02775 2.04709 2.06483 2.09178 2.11919 2.13939 2.15267 2.17834 2.20936 2.22591 2.24299 2.25616 2.25836 2.26598 2.27071 2.28281 2.32857 2.33181 2.33490 2.34043 2.34078 2.35437 2.37223 2.39558 2.43001 2.43224 2.45214 2.45518 2.45900 2.46832 2.50548 2.52733 2.54281 2.58023 2.60805 2.61875 2.62415 2.62906 2.64863 2.66643 2.71766 2.72023 2.73740 2.74333 2.75561 2.76048 2.78375 2.80030 2.80527 2.81478 2.82543 2.86907 2.93283 2.94034 2.96941 2.98494 2.99465 2.99629 2.99960 3.00524 3.02221 3.03766 3.04959 3.05665 3.11043 3.11646 3.12676 3.14510 3.15545 3.16131 3.19452 3.26193 3.32252 3.34732 3.50601 3.53545 3.67164 3.70602 18.86538 18.90313 19.14972 56.69309 -14.56811 -14.46767 -14.46622 -14.46209 -14.46068 -10.41145 -10.40681 -10.40365 -10.40315 -10.38841 -10.37507 -10.37304 -10.35509 -10.35371 -10.30606 -10.29826 -10.29249 -10.28908 -6.93618 -6.92447 -4.95572 -4.94518 -4.94454 -1.98995 -1.98680 -1.98622 -1.97723 -1.97722 -1.14316 -1.08996 -1.01780 -1.01225 -0.98648 -0.97423 -0.93136 -0.88497 -0.84040 -0.80325 -0.79457 -0.78647 -0.77768 -0.77003 -0.74996 -0.71440 -0.66825 -0.64962 -0.63355 -0.61524 -0.60590 -0.58953 -0.58638 -0.56836 -0.55499 -0.53625 -0.52944 -0.52567 -0.52115 -0.51187 -0.49779 -0.47484 -0.47129 -0.46885 -0.46532 -0.46210 -0.46124 -0.45165 -0.44864 -0.44530 -0.43071 -0.42656 -0.42585 -0.41210 -0.39479 -0.39056 -0.37799 -0.37277 -0.32759 -0.32263 -0.05307 -0.04025 -0.00994 0.02412 0.02891 0.08443 0.09256 0.10056 0.11891 0.12602 0.14972 0.15119 0.16078 0.16568 0.17343 0.18117 0.19054 0.19788 0.20187 0.20630 0.21593 0.21921 0.22259 0.22828 0.23248 0.23739 0.23986 0.26660 0.26815 0.28666 0.29133 0.29393 0.29989 0.30969 0.31738 0.33398 0.34071 0.34441 0.35727 0.35992 0.37689 0.41743 0.42062 0.42234 0.43876 0.44281 0.44868 0.46129 0.47226 0.47507 0.48242 0.48972 0.49728 0.50168 0.50915 0.51518 0.52466 0.52744 0.53155 0.53671 0.54660 0.56408 0.56661 0.57141 0.57613 0.58471 0.58988 0.59719 0.60375 0.61154 0.62467 0.63007 0.64033 0.65736 0.66375 0.66870 0.67256 0.68728 0.69283 0.70253 0.70530 0.70864 0.71326 0.72413 0.72965 0.73706 0.74369 0.74986 0.75056 0.75311 0.75586 0.75847 0.76133 0.76755 0.77535 0.78328 0.78609 0.79280 0.80463 0.80827 0.81652 0.81938 0.82564 0.83124 0.83989 0.84799 0.86602 0.87338 0.89147 0.90082 0.91173 0.93477 0.94168 0.97004 0.97765 0.98396 0.98700 0.99457 1.01300 1.01962 1.03798 1.04199 1.05188 1.07544 1.08392 1.10053 1.10974 1.11563 1.13511 1.15036 1.16009 1.17619 1.20025 1.21240 1.21747 1.22042 1.23506 1.24902 1.25385 1.27107 1.28199 1.30466 1.31118 1.34352 1.35582 1.35676 1.36511 1.37191 1.38892 1.40181 1.41656 1.44741 1.46603 1.51699 1.52411 1.53378 1.54619 1.57918 1.60313 1.61538 1.62220 1.63566 1.64125 1.66071 1.66138 1.67036 1.67194 1.67511 1.67799 1.68348 1.69403 1.70348 1.73244 1.74898 1.76263 1.76285 1.78274 1.78870 1.79923 1.81013 1.82206 1.84056 1.84606 1.85452 1.86598 1.87677 1.88956 1.89696 1.91631 1.93105 1.94226 1.94742 1.95038 1.96569 1.96768 1.98433 1.99080 2.00028 2.01048 2.01478 2.01657 2.02113 2.03206 2.04823 2.06566 2.09205 2.12067 2.14059 2.15652 2.17957 2.21084 2.22808 2.25016 2.26148 2.26511 2.27466 2.28227 2.29506 2.32912 2.33184 2.33492 2.34060 2.34139 2.35454 2.37274 2.39561 2.43011 2.43250 2.45389 2.45735 2.46038 2.47240 2.50583 2.52868 2.54295 2.58035 2.61260 2.62824 2.63521 2.63978 2.64925 2.66697 2.72015 2.72028 2.74002 2.74348 2.75574 2.76073 2.78513 2.80042 2.80840 2.81677 2.82753 2.86911 2.93353 2.94037 2.96948 2.98868 2.99755 3.00061 3.00342 3.00688 3.02383 3.04147 3.04992 3.05666 3.11051 3.11651 3.12677 3.14864 3.15820 3.16210 3.19518 3.26196 3.32253 3.34762 3.50601 3.53545 3.67164 3.70630 18.86538 18.90313 19.14972 56.69309 2-A. -3.57567327e+00 -2.18872844e+00 1.67957609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0885 -5.5632 4.2691 11.4793 -152.5054 -143.4745 -131.3245 -3.9021 -15.5990 -16.1513 -10.0706 -1.0397 11.1103 -3.9021 -15.5990 -16.1513 -168.7454 -176.1219 -78.2366 -57.2403 -63.3421 -56.3145 -32.0459 -56.0040 -6.6036 8.0010 -5340.7413 -3307.9160 -1839.6932 -155.2097 -407.0745 -212.3058 -69.8405 -132.7289 38.9345 -1358.5093 -1106.4934 -721.3259 -72.9262 -89.1886 30.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1099.3240409 0.754638 0. 0.750017 7.548E-9 7.203E-6 -0.9476641,18.2801873,-17.3325232,4.2636688,3.59932,-0.8255839 C01 [X(C13H14B1I1N5)] 2.195571 3.1248757 -2.4107191 0.000000768 -0.000001741 0.000000853 0.000000134 -0.000000234 -0.000000836 -0.000001387 0.000001585 -0.000000288 -0.000001204 -0.000003422 0.000000965 -0.000008863 -0.000005006 0.000001333 -0.000005023 -0.000002736 -0.000010318 -0.000000608 0.000000103 -0.000000271 -0.000000110 -0.000001220 0.000000806 -0.000000295 0.000000101 0.000000267 -0.000000171 0.000002061 -0.000000478 0.000010381 0.000012806 0.000002450 0.000007026 -0.000022399 0.000028971 -0.000018661 0.000003788 0.000033323 0.000004909 0.000015993 0.000006179 0.000001080 -0.000002334 -0.000011202 -0.000005464 -0.000000950 -0.000006524 0.000007571 -0.000003046 -0.000020667 -0.000000241 0.000009311 -0.000021216 0.000007539 -0.000002710 0.000000784 -0.000001251 -0.000000691 -0.000000164 -0.000000117 0.000001226 0.000000478 -0.000000941 0.000000310 -0.000000440 0.000001326 -0.000003535 -0.000000971 0.000001662 0.000001082 0.000000870 0.000000310 0.000001236 -0.000001068 0.000000473 0.000000499 0.000000132 -0.000002380 -0.000003635 0.000006165 0.000001528 0.000001084 -0.000000844 0.000002075 0.000003072 -0.000002195 -0.000000811 0.000002003 0.000000306 -0.000004042 0.000002677 -0.000006347 0.000005303 -0.000001805 -0.000005327 -0.000000062 -0.000001342 0.000002888 -0.000000455 -0.000002131 0.000002387 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8824,2.5646,.0331;-.2342,3.6823,-.4633;1.1263,3.6005,-.7567;1.7968,2.3989,-.5408;1.0936,1.3147,-.042;-.2188,1.4114,.234;1.6588,4.4682,-1.1513;-1.9427,2.5484,.2902;-.7965,4.6035,-.616;2.8594,2.2855,-.7552;1.5692,.3445,.1463;-2.0374,-.0759,2.691;-.7511,-.8839,2.6897;-1.0018,.1483,.7509;-1.7307,-1.024,-1.025;3.241,-1.2221,.1131;-.1048,-.7416,1.6035;-2.1924,.5675,1.6048;4.2699,-.519,-.7142;5.1387,-1.1751,-.9308;3.8679,-.2099,-1.694;4.6756,.3692,-.2014;2.3465,-2.221,-.547;2.8518,-3.2026,-.6598;1.4341,-2.392,.045;2.045,-1.9022,-1.5579;3.4323,-1.3072,1.5928;2.4762,-1.496,2.1049;4.1148,-2.1383,1.8666;3.8759,-.3867,2.0059;-.3029,-1.6872,3.8054;-2.948,-.025,3.8134;.0462,-2.3165,4.7103;-3.6548,.0072,4.7276; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C13H14BIN5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8824,2.5646,.0331;-.2342,3.6823,-.4633;1.1263,3.6005,-.7567;1.7968,2.3989,-.5408;1.0936,1.3147,-.042;-.2188,1.4114,.234;1.6588,4.4682,-1.1513;-1.9427,2.5484,.2902;-.7965,4.6035,-.616;2.8594,2.2855,-.7552;1.5692,.3445,.1463;-2.0374,-.0759,2.691;-.7511,-.8839,2.6897;-1.0018,.1483,.7509;-1.7307,-1.024,-1.025;3.241,-1.2221,.1131;-.1048,-.7416,1.6035;-2.1924,.5675,1.6048;4.2699,-.519,-.7142;5.1387,-1.1751,-.9308;3.8679,-.2099,-1.694;4.6756,.3692,-.2014;2.3465,-2.221,-.547;2.8518,-3.2026,-.6598;1.4341,-2.392,.045;2.045,-1.9022,-1.5579;3.4323,-1.3072,1.5928;2.4762,-1.496,2.1049;4.1148,-2.1383,1.8666;3.8759,-.3867,2.0059;-.3029,-1.6872,3.8054;-2.948,-.025,3.8134;.0462,-2.3165,4.7103;-3.6548,.0072,4.7276; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_p_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 14 14 14 16 16 16 19 19 19 23 23 23 27 27 27 31 32 2 6 8 3 9 4 7 5 10 6 11 14 16 13 18 32 17 31 15 17 18 19 23 27 20 21 22 24 25 26 28 29 30 33 34 1.3842 1.3456 1.0912 1.3942 1.0899 1.3928 1.0918 1.3852 1.09 1.3446 1.0967 1.5734 2.2913 1.5191 1.2719 1.4462 1.2719 1.446 2.2494 1.5243 1.524 1.4958 1.4945 1.4945 1.1101 1.1032 1.1029 1.1098 1.101 1.1021 1.1009 1.1097 1.1022 1.1561 1.156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 13 13 18 12 12 17 6 6 6 15 15 17 11 11 11 19 19 23 13 12 16 16 16 20 20 21 16 16 16 24 24 25 16 16 16 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 16 18 32 32 17 31 31 15 17 18 17 18 18 19 23 27 23 27 27 14 14 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 120.9729 123.4734 115.5532 119.0179 119.4136 121.5685 119.1899 120.354 120.4561 119.1281 121.909 118.9628 120.8687 122.281 116.8503 120.8224 119.445 119.6982 156.7378 111.8109 123.5441 124.6245 111.8082 123.8688 124.3034 108.6779 111.0745 110.614 109.1499 109.422 107.8773 100.8658 91.5288 96.7749 118.7908 119.1023 118.4121 104.1196 104.1293 111.6197 111.8555 111.9889 106.1099 106.1881 108.7436 111.316 111.2466 112.0605 107.1344 106.6885 108.1433 111.052 111.4478 112.0306 106.9101 108.572 106.581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 13 12 13 12 31 32 31 32 33 34 33 34 20 33 20 33 -1 -1 -2 -2 180.7532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6789 179.2776 179.4803 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 4 6 1 1 1 5 5 5 5 5 5 18 18 32 32 13 32 12 31 6 15 18 6 15 17 11 11 11 23 23 23 27 27 27 11 11 11 19 19 19 27 27 27 11 11 11 19 19 19 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 14 14 14 14 14 14 16 16 16 13 13 13 13 18 18 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 16 16 15 17 18 15 17 18 19 23 27 17 31 17 31 14 14 14 14 13 13 13 12 12 12 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.0349 -179.9904 179.7775 -0.2479 0.037 -177.8229 -179.725 2.4151 -0.1072 179.8631 179.9187 -0.111 0.1093 179.9614 -179.8609 -0.0089 -0.0392 179.9227 -179.8956 0.0662 -0.0349 177.8197 -179.9987 -2.1442 -7.4609 172.5024 90.8007 -149.1087 -29.3437 -87.0836 33.007 152.772 -6.1615 -125.8776 115.2738 0.0963 178.5459 -178.323 0.1266 3.0195 -178.5815 -3.1541 178.4043 126.2828 -113.9073 4.9004 -126.512 113.7901 -4.8437 -174.341 -55.6191 66.748 -76.4965 42.2254 164.5925 81.517 -159.7611 -37.394 -175.7837 -56.3755 64.827 80.9284 -159.6634 -38.4608 -77.2374 42.1708 163.3734 52.3999 171.4829 -69.1949 158.8626 -82.0544 37.2679 -43.0407 76.0423 -164.6354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00085 0.00103 0.00119 0.00271 0.00291 0.00656 0.00706 0.01043 0.01212 0.01430 0.01732 0.01753 0.01816 0.02308 0.02378 0.02526 0.02643 0.02948 0.03034 0.03174 0.03780 0.04083 0.04249 0.04297 0.04385 0.04458 0.04490 0.04638 0.05016 0.05309 0.06084 0.06678 0.07065 0.07783 0.07896 0.08985 0.10806 0.11441 0.11571 0.11659 0.11709 0.11790 0.12113 0.12253 0.12883 0.13222 0.13448 0.13471 0.13585 0.13902 0.14108 0.15581 0.15656 0.16008 0.16413 0.16637 0.18075 0.18819 0.19092 0.19559 0.20176 0.21303 0.26957 0.27236 0.28496 0.29447 0.30922 0.31075 0.31564 0.32820 0.32982 0.33657 0.33745 0.33871 0.34051 0.34194 0.34683 0.34862 0.35531 0.35607 0.36745 0.37061 0.37186 0.37218 0.37525 0.38295 0.45236 0.47854 0.51525 0.54573 0.58146 0.66120 0.73858 1.30825 1.30952 Angle between quadratic step and forces= 81.46 degrees. 1 2 3 0.00073800 0.00000220 0.00000000 0.00000046 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61571 2.54288 2.06198 2.63473 2.05969 2.63206 2.06317 2.61771 2.05977 2.54088 2.07248 2.97331 4.32995 2.87059 2.40361 2.73295 2.40363 2.73251 4.25066 2.88045 2.87990 2.82657 2.82424 2.82411 2.09773 2.08469 2.08417 2.09730 2.08051 2.08258 2.08035 2.09707 2.08282 2.18474 2.18456 2.11138 2.15502 2.01678 2.07725 2.08416 2.12177 2.08026 2.10057 2.10235 2.07918 2.12771 2.07629 2.10956 2.13421 2.03942 2.10875 2.08471 2.08913 2.73559 1.95147 2.15625 2.17511 1.95142 2.16192 2.16950 1.89679 1.93862 1.93058 1.90503 1.90977 1.88281 1.76044 1.59748 1.68904 2.07329 2.07873 2.06668 1.81723 1.81740 1.94813 1.95225 1.95457 1.85197 1.85333 1.89793 1.94283 1.94162 1.95582 1.86985 1.86207 1.88746 1.93822 1.94513 1.95530 1.86593 1.89494 1.86019 3.15474 3.11854 3.12898 3.13252 0.00061 -3.14143 3.13771 -0.00433 0.00065 -3.10359 -3.13679 0.04215 -0.00187 3.13920 3.14017 -0.00194 0.00191 3.14092 -3.13917 -0.00016 -0.00068 3.14024 -3.13977 0.00116 -0.00061 3.10354 -3.14157 -0.03742 -0.13022 3.01073 1.58477 -2.60244 -0.51214 -1.51990 0.57608 2.66637 -0.10754 -2.19698 2.01191 0.00168 3.11621 -3.11232 0.00221 0.05270 -3.11684 -0.05505 3.11374 2.20405 -1.98806 0.08553 -2.20805 1.98601 -0.08454 -3.04282 -0.97074 1.16497 -1.33512 0.73697 2.87268 1.42274 -2.78836 -0.65265 -3.06801 -0.98394 1.13145 1.41247 -2.78665 -0.67127 -1.34805 0.73602 2.85140 0.91455 2.99294 -1.20768 2.77268 -1.43212 0.65045 -0.75120 1.32719 -2.87343 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00041 -0.00007 0.00005 -0.00002 0.00005 -0.00002 0.00016 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00008 0.00009 -0.00001 -0.00007 0.00007 0.00059 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00016 0.00013 0.00007 -0.00002 -0.00002 -0.00000 0.00021 0.00088 -0.00078 -0.00004 -0.00009 0.00002 -0.00000 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00009 -0.00002 -0.00005 0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00013 0.00004 0.00011 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00008 -0.00016 -0.00002 -0.00009 -0.00272 -0.00279 -0.00018 -0.00023 -0.00010 -0.00011 -0.00015 -0.00002 0.00240 0.00220 0.00212 -0.00002 0.00007 -0.00004 0.00005 0.00002 0.00003 0.00002 -0.00007 0.00016 0.00002 -0.00001 -0.00021 -0.00004 -0.00001 -0.00062 -0.00063 -0.00065 0.00052 0.00051 0.00049 0.00021 0.00020 0.00018 0.00075 0.00074 0.00074 0.00001 0.00001 0.00001 0.00034 0.00034 0.00034 0.00135 0.00147 0.00137 0.00109 0.00121 0.00111 0.00077 0.00089 0.00079 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00041 -0.00007 0.00005 -0.00002 0.00005 -0.00002 0.00016 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00008 0.00009 -0.00001 -0.00007 0.00007 0.00059 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00016 0.00013 0.00007 -0.00002 -0.00002 -0.00000 0.00021 0.00088 -0.00078 -0.00004 -0.00009 0.00002 -0.00000 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00009 -0.00002 -0.00005 0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00005 0.00013 0.00004 0.00011 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00008 -0.00016 -0.00002 -0.00009 -0.00272 -0.00279 -0.00018 -0.00023 -0.00010 -0.00011 -0.00015 -0.00002 0.00240 0.00220 0.00212 -0.00002 0.00007 -0.00004 0.00005 0.00002 0.00003 0.00002 -0.00007 0.00016 0.00002 -0.00001 -0.00021 -0.00004 -0.00001 -0.00062 -0.00063 -0.00065 0.00052 0.00051 0.00049 0.00021 0.00020 0.00018 0.00075 0.00074 0.00074 0.00001 0.00001 0.00001 0.00034 0.00034 0.00034 0.00135 0.00147 0.00137 0.00109 0.00121 0.00111 0.00077 0.00089 0.00079 2.61571 2.54288 2.06198 2.63473 2.05969 2.63206 2.06317 2.61771 2.05977 2.54088 2.07248 2.97328 4.33036 2.87052 2.40366 2.73293 2.40368 2.73249 4.25082 2.88044 2.87990 2.82658 2.82423 2.82413 2.09773 2.08468 2.08417 2.09730 2.08050 2.08257 2.08033 2.09707 2.08284 2.18475 2.18456 2.11139 2.15502 2.01677 2.07725 2.08416 2.12177 2.08025 2.10058 2.10236 2.07919 2.12768 2.07631 2.10955 2.13413 2.03951 2.10874 2.08464 2.08920 2.73618 1.95147 2.15622 2.17514 1.95143 2.16189 2.16953 1.89662 1.93875 1.93065 1.90501 1.90976 1.88281 1.76065 1.59836 1.68826 2.07325 2.07864 2.06670 1.81723 1.81739 1.94808 1.95225 1.95459 1.85198 1.85337 1.89791 1.94279 1.94163 1.95581 1.86986 1.86209 1.88746 1.93826 1.94510 1.95527 1.86602 1.89492 1.86014 3.15481 3.11847 3.12899 3.13253 0.00062 -3.14143 3.13773 -0.00431 0.00070 -3.10346 -3.13676 0.04226 -0.00191 3.13917 3.14014 -0.00196 0.00193 3.14093 -3.13915 -0.00015 -0.00064 3.14022 -3.13972 0.00114 -0.00069 3.10338 -3.14159 -0.03752 -0.13294 3.00795 1.58459 -2.60267 -0.51224 -1.52000 0.57593 2.66635 -0.10514 -2.19478 2.01403 0.00166 3.11628 -3.11236 0.00226 0.05272 -3.11680 -0.05503 3.11367 2.20421 -1.98803 0.08552 -2.20826 1.98597 -0.08455 -3.04344 -0.97137 1.16432 -1.33460 0.73748 2.87317 1.42295 -2.78816 -0.65247 -3.06726 -0.98320 1.13219 1.41248 -2.78665 -0.67126 -1.34770 0.73636 2.85174 0.91590 2.99441 -1.20631 2.77377 -1.43091 0.65156 -0.75043 1.32807 -2.87264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002783 0.000739 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.230463e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 383 A 362 A 362 640 383 79 78 1659.1163147073 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0283470193 0.000000 1.384175 0.000000 2.394190 1.394240 0.000000 2.744978 2.403760 1.392827 0.000000 2.339384 2.747097 2.395233 1.385231 0.000000 1.345633 2.375663 2.753784 2.374447 1.344578 0.000000 3.388836 2.162027 1.091783 2.161837 3.390374 3.845565 0.000000 1.091151 2.184631 3.409143 3.833638 3.294217 2.065921 4.328330 0.000000 2.141438 1.089941 2.173245 3.404516 3.836446 3.353480 2.516602 2.521589 0.000000 3.834154 3.406905 2.175532 1.089982 2.137572 3.349307 2.522411 4.921651 4.331074 0.000000 3.309378 3.842503 3.407793 2.178153 1.096708 2.083916 4.323896 4.148668 4.931143 2.498907 0.000000 3.920531 5.227375 5.950824 5.591989 4.382491 3.399454 7.005275 3.558038 5.862833 6.436742 4.433989 0.000000 4.355083 5.573054 5.959240 5.263515 3.962150 3.403241 7.014652 4.354095 6.406324 5.911696 3.655396 1.519051 0.000000 2.523479 3.814818 4.326630 3.816497 2.525814 1.573407 5.418328 2.618796 4.664668 4.663119 2.648406 2.210588 2.210692 0.000000 3.836292 4.970364 5.442523 4.939022 3.796392 3.130814 6.455115 3.812695 5.719102 5.665202 3.759559 3.847275 3.844286 2.249353 0.000000 5.598889 6.038396 5.337190 3.952816 3.327180 4.349644 6.039918 6.412372 7.125273 3.633489 2.291313 5.985062 4.763410 4.503961 5.104144 0.000000 3.741890 4.884627 5.093169 4.251678 2.893428 2.554166 6.151487 3.990845 5.828765 4.849038 2.470918 2.315374 1.271948 1.524266 3.103615 3.694089 0.000000 2.859138 4.220638 5.078413 4.885841 3.750768 2.546867 6.135406 2.390481 4.813487 5.834580 4.040671 1.271937 2.315402 1.523977 3.108352 5.911836 2.464161 0.000000 6.050856 6.164465 5.182071 3.828882 3.728618 4.977255 5.646267 7.000986 7.205344 3.139413 2.963028 7.181471 6.076980 5.511976 6.029805 1.495755 4.955672 6.951217 0.000000 7.153183 7.258182 6.239861 4.908572 4.832326 6.062073 6.633611 8.093299 8.289584 4.147459 4.026213 8.113075 6.919691 6.502656 6.871690 2.166349 5.839884 7.950535 1.110072 0.000000 5.765946 5.787171 4.786854 3.524947 3.570708 4.800663 5.201820 6.731159 6.788738 2.850442 2.996290 7.356534 6.403579 5.460716 5.696917 2.163978 5.190183 6.943614 1.103168 1.768854 0.000000 5.980495 5.928890 4.831887 3.538731 3.708076 5.022995 5.177359 6.985183 6.931438 2.697658 3.125869 7.323167 6.275157 5.760911 6.607570 2.165415 5.229095 7.104330 1.102897 1.769544 1.793122 0.000000 5.802047 6.443277 5.951682 4.652471 3.784875 4.514877 6.751485 6.468757 7.513702 4.540298 2.768835 5.856977 4.675335 4.302166 4.276069 1.494524 3.580720 5.745195 2.573736 3.006234 2.770326 3.500426 0.000000 6.905460 7.547503 7.019230 5.701270 4.886587 5.613923 7.778554 7.547470 8.616672 5.488911 3.857071 6.701382 5.438416 5.298004 5.087207 2.161310 4.463214 6.692273 3.035729 3.068191 3.325413 4.036559 1.109845 0.000000 5.471163 6.319690 6.053704 4.840160 3.723235 4.151242 6.967270 5.989151 7.372121 4.954812 2.741694 4.941335 3.747519 3.589510 3.609996 2.153657 2.742387 4.933860 3.482252 4.019558 3.702536 4.265209 1.100956 1.778716 0.000000 5.572579 6.130286 5.636173 4.426755 3.681261 4.394935 6.395049 6.255036 7.161372 4.341026 2.859827 6.168848 5.186273 4.337984 3.912943 2.164564 3.995372 5.835921 2.752352 3.239284 2.491121 3.730904 1.102054 1.774473 1.783891 0.000000 6.003284 6.524225 5.909556 4.578436 3.874990 4.750431 6.635488 6.741834 7.595837 4.329944 2.879482 5.713084 4.345410 4.742101 5.795617 1.494454 3.581961 5.928871 2.577805 3.049240 3.492339 2.752320 2.567574 3.000566 2.750487 3.493655 0.000000 5.662259 6.384145 5.998815 4.757301 3.797428 4.383603 6.844163 6.259174 7.437591 4.756772 2.836631 4.767922 3.336476 4.078386 5.264710 2.151114 2.735318 5.128780 3.481253 4.050574 4.245245 3.692614 2.752207 3.270567 2.476278 3.710408 1.100876 0.000000 7.102821 7.630271 6.981825 5.635109 4.969142 5.834766 7.667082 7.819375 8.702558 5.293307 3.950123 6.540815 5.091889 5.714172 6.616072 2.162797 4.452443 6.868061 3.050667 3.130721 4.056702 3.298241 2.993134 3.018287 3.250953 4.008360 1.109721 1.775980 0.000000 5.936669 6.288674 5.575883 4.309115 3.850941 4.810337 6.201100 6.739082 7.321757 3.974658 3.051884 5.961013 4.703607 5.064893 6.405248 2.164231 4.016702 6.156009 2.751698 3.292500 3.704109 2.466426 3.495853 4.010466 3.718744 4.283731 1.102180 1.788752 1.773235 0.000000 5.713467 6.859918 7.128533 6.324143 5.075811 4.728963 8.142855 5.743317 7.704887 6.825114 4.584997 2.616599 1.445982 3.631411 5.080448 5.138977 2.404535 3.673757 6.534687 7.232221 7.058415 6.713365 5.123207 5.673298 4.201735 5.858666 4.357951 3.263735 4.845469 4.732070 0.000000 5.026221 6.276843 7.115509 6.880937 5.743978 4.724811 8.127678 4.477213 6.758040 7.741889 5.830075 1.446217 2.612844 3.632703 5.088194 7.309534 3.671688 2.408268 8.534697 9.445892 8.764808 8.625177 7.201857 7.984022 6.245506 7.570008 6.876266 5.874123 7.624897 7.068540 3.124041 0.000000 6.823664 7.926509 8.128047 7.271382 6.071721 5.831262 9.109855 6.867244 8.772944 7.678785 5.498235 3.665889 2.601997 4.780106 6.141745 5.704286 3.486392 4.792945 7.106018 7.684925 7.749664 7.264225 5.739260 6.123240 4.867961 6.592195 4.711996 3.655984 4.967077 5.069958 1.156117 3.875622 0.000000 6.021977 7.221630 8.114717 7.949581 6.856070 5.828405 9.093707 5.392486 7.605878 8.814017 6.956495 2.602043 3.657698 4.782514 6.152887 8.387918 4.787864 3.493467 9.627596 10.523349 9.893165 9.686170 8.294664 9.036766 7.319837 8.697210 7.860098 6.835777 8.553063 8.017155 3.867394 1.156021 4.370016 0.000000 C13H14BIN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.1607,-2.2344,1.733;-1.1274,-2.8561,2.5044;-2.4001,-2.2916,2.578;-2.6642,-1.1177,1.8763;-1.6556,-.5422,1.1211;-.4344,-1.1014,1.0606;-3.1797,-2.7648,3.1782;.8581,-2.6104,1.6268;-.878,-3.7728,3.0386;-3.6431,-.6391,1.9019;-1.807,.3803,.5477;2.6193,.3712,.8095;1.6712,1.4997,.4419;.6758,-.453,.1535;.4815,-1.2838,-1.9277;-2.982,2.1236,-.3637;.5257,1.063,.1028;2.0643,-.7678,.6972;-4.3836,1.727,-.0241;-5.1254,2.4157,-.4798;-4.6285,.7199,-.4019;-4.568,1.7522,1.063;-2.4576,1.8157,-1.7289;-2.7955,2.5693,-2.4703;-1.3567,1.8176,-1.7432;-2.8038,.8352,-2.0939;-2.3233,3.2104,.4227;-1.2272,3.1493,.3405;-2.6192,4.2144,.0541;-2.5979,3.1735,1.4895;2.0229,2.9008,.5062;3.9751,.5832,1.2657;2.3167,4.0169,.5732;5.052,.7793,1.6376; 0.2419111 0.1967186 0.1739515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 381 381 381 381 381 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1099.32404094156 -1099.32404094 1 0.7546 9.066956133173e+02 -5.806402437999e+03 2.141294816053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572561198 LenY= 1572414068 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 2.15D+02 4.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 3.30D+01 6.81D-01. 102 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 2.11D+00 2.17D-01. 102 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 6.43D-02 2.61D-02. 102 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 8.87D-04 2.95D-03. 102 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 8.90D-06 2.53D-04. 102 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 7.52D-08 3.31D-05. 67 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 6.01D-10 2.49D-06. 14 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 6.21D-12 2.07D-07. 3 vectors produced by pass 9 Test12= 4.45D-14 1.00D-09 XBig12= 8.46D-14 2.97D-08. 3 vectors produced by pass 10 Test12= 4.45D-14 1.00D-09 XBig12= 1.55D-15 3.93D-09. 2 vectors produced by pass 11 Test12= 4.45D-14 1.00D-09 XBig12= 1.13D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 803 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.589 23.639 208.672 5.946 -2.634 178.097 244.002 24.054 237.773 9.840 1.560 201.793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C N N 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 0.00161 -0.00030 0.00071 -0.00080 0.03745 0.00263 0.00002 0.00005 0.00003 0.00013 -0.00188 0.00001 0.00005 0.00035 0.00000 0.21178 -0.00003 -0.00004 -0.03643 0.02488 0.00634 0.00482 -0.03535 0.02459 0.00617 0.00488 -0.03583 0.00659 0.02482 0.00462 -0.00003 -0.00002 0.00007 0.00001 1.81127 -0.33521 0.80101 -0.89933 42.10274 0.85015 0.08941 0.20265 0.11743 0.57097 -8.40105 0.01579 0.05399 0.50228 0.00025 238.07802 -0.00929 -0.01383 -40.94985 111.22389 28.32789 21.54507 -39.73637 109.91528 27.57436 21.82519 -40.27975 29.47217 110.96378 20.65496 -0.03028 -0.01902 0.02176 0.00203 0.64630 -0.11961 0.28582 -0.32090 15.02331 0.30336 0.03190 0.07231 0.04190 0.20373 -2.99770 0.00563 0.01926 0.17922 0.00009 84.95216 -0.00332 -0.00494 -14.61193 39.68745 10.10809 7.68782 -14.17892 39.22051 9.83922 7.78777 -14.37282 10.51640 39.59464 7.37020 -0.01080 -0.00679 0.00776 0.00072 0.60417 -0.11182 0.26719 -0.29998 14.04396 0.28358 0.02982 0.06760 0.03917 0.19045 -2.80229 0.00527 0.01801 0.16754 0.00008 79.41428 -0.00310 -0.00461 -13.65940 37.10030 9.44917 7.18666 -13.25463 36.66379 9.19782 7.28010 -13.43588 9.83086 37.01353 6.88975 -0.01010 -0.00635 0.00726 0.00068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001008 0.000005 -0.001566 -0.001357 -0.017520 0.002456 -0.000660 0.000192 -0.000259 -0.002204 -0.007434 0.001152 0.002527 0.002103 0.000390 -0.205191 0.005407 0.001005 0.019533 0.014004 0.008807 0.007365 -0.008576 -0.007574 0.003855 -0.008307 -0.007544 0.006420 -0.006888 -0.007878 0.001906 0.000679 0.001479 0.000427 0.001389 0.000948 0.001430 0.002477 0.019966 0.001491 0.000625 0.000339 0.000416 0.001786 0.019006 -0.000600 -0.001288 -0.000335 0.000370 0.383754 -0.002202 -0.000189 -0.009057 -0.006287 -0.000188 -0.007493 -0.008569 -0.005588 -0.007809 -0.001854 0.013653 -0.000132 0.012509 0.000173 -0.000882 -0.000333 -0.000686 -0.000263 -0.000381 -0.000953 0.000136 -0.001120 -0.002447 -0.003947 0.000036 -0.000531 -0.000157 0.000418 -0.011572 -0.000552 -0.001239 -0.001769 -0.000760 -0.178564 -0.003205 -0.000816 -0.010476 -0.007717 -0.008619 0.000128 0.017145 0.013162 0.003955 0.010161 -0.006110 -0.006289 -0.005622 0.007705 -0.001024 -0.000346 -0.000793 -0.000164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001545 -0.000915 -0.000060 -0.000089 -0.007340 -0.005382 0.000178 -0.000934 -0.000297 0.001824 -0.024442 -0.000504 -0.000373 -0.002096 -0.001543 -0.529304 -0.002055 -0.000918 0.001523 -0.001882 0.011917 0.001643 -0.002321 -0.001291 -0.001757 -0.001575 0.004709 0.011401 0.003624 0.001389 0.000529 -0.000207 0.000678 -0.000105 0.001146 -0.000238 0.000383 -0.001291 0.006223 0.000593 -0.000158 0.000328 0.000134 -0.001689 0.012531 0.000329 0.000532 0.000051 -0.000758 0.324087 0.000370 0.000251 -0.003041 0.000382 0.001553 -0.012264 -0.003871 -0.002735 -0.013133 -0.000735 0.004473 0.006420 0.002752 0.003708 0.000495 0.000243 0.000210 0.000138 -0.001348 -0.001997 -0.001258 -0.005327 -0.021152 -0.003709 -0.001036 -0.000409 -0.000512 -0.004455 -0.021748 -0.000107 -0.000149 -0.000346 0.000652 -0.551190 0.000054 -0.000103 -0.001499 -0.002039 -0.000240 -0.002497 -0.001378 -0.003677 0.000971 0.010851 0.008329 0.003715 0.003963 0.011520 0.000056 -0.000049 0.000102 -0.000032 0.8718 0.2258 -0.4347 0.237 0.5821 0.7778 -0.4287 0.7811 -0.454 -0.002 -0.001 0.003 -0.266 -0.14 0.405 -0.095 -0.05 0.145 -0.089 -0.047 0.135 1 C 13 0.2834 0.5451 0.789 0.9196 0.0789 -0.3848 -0.272 0.8346 -0.4789 -0.0024 0.0 0.0024 -0.325 0.003 0.321 -0.116 0.001 0.115 -0.108 0.001 0.107 2 C 13 0.9596 -0.0898 -0.2665 0.2732 0.5221 0.8079 -0.0666 0.8481 -0.5256 -0.0017 -5.0E-4 0.0022 -0.224 -0.074 0.297 -0.08 -0.026 0.106 -0.075 -0.025 0.099 3 C 13 0.2741 0.5476 0.7905 0.9576 -0.2316 -0.1717 0.089 0.804 -0.5879 -0.0053 -0.0011 0.0064 -0.706 -0.148 0.854 -0.252 -0.053 0.305 -0.235 -0.049 0.285 4 C 13 0.9339 -0.0177 -0.3572 0.309 0.5425 0.7812 -0.18 0.8399 -0.5121 -0.0198 -0.0147 0.0344 -2.652 -1.969 4.621 -0.946 -0.703 1.649 -0.885 -0.657 1.541 5 C 13 0.2887 0.561 0.7759 0.673 0.4575 -0.5812 -0.681 0.6899 -0.2455 -0.0064 -0.0017 0.0081 -0.247 -0.066 0.313 -0.088 -0.024 0.112 -0.082 -0.022 0.105 6 N 14 0.2759 0.5547 0.7849 0.9545 -0.2539 -0.1561 0.1127 0.7923 -0.5996 -8.0E-4 -7.0E-4 0.0014 -0.401 -0.364 0.765 -0.143 -0.13 0.273 -0.134 -0.121 0.255 7 H 1 0.373 0.6064 0.7023 0.6618 0.3566 -0.6594 -0.6503 0.7107 -0.2682 -7.0E-4 -6.0E-4 0.0013 -0.379 -0.341 0.719 -0.135 -0.122 0.257 -0.126 -0.114 0.24 8 H 1 0.2781 0.5499 0.7875 0.9161 0.0948 -0.3897 -0.2889 0.8298 -0.4774 -5.0E-4 -3.0E-4 8.0E-4 -0.249 -0.185 0.435 -0.089 -0.066 0.155 -0.083 -0.062 0.145 9 H 1 0.1736 0.6043 0.7776 0.9443 -0.3262 0.0427 0.2794 0.7269 -0.6273 -0.0034 -0.0029 0.0063 -1.826 -1.553 3.378 -0.651 -0.554 1.206 -0.609 -0.518 1.127 10 H 1 0.1139 0.5093 0.853 0.8776 0.3509 -0.3267 -0.4657 0.7858 -0.407 -0.0229 -0.0219 0.0448 -12.21 -11.67 23.88 -4.357 -4.164 8.521 -4.073 -3.893 7.965 11 H 1 0.2309 0.962 0.146 -0.2094 -0.0974 0.973 0.9502 -0.2552 0.1789 -7.0E-4 -6.0E-4 0.0013 -0.099 -0.082 0.181 -0.035 -0.029 0.065 -0.033 -0.027 0.06 12 C 13 -0.0232 0.7289 0.6842 -0.1689 -0.6774 0.7159 0.9854 -0.0989 0.1389 -0.0014 -0.0012 0.0026 -0.19 -0.164 0.354 -0.068 -0.059 0.126 -0.063 -0.055 0.118 13 C 13 0.2439 0.4928 0.8352 0.4389 0.7119 -0.5482 0.8648 -0.5003 0.0426 -0.002 -0.0014 0.0033 -0.335 -0.233 0.568 -0.12 -0.083 0.203 -0.112 -0.078 0.19 14 B 11 0.7156 0.499 0.4888 -0.168 -0.5563 0.8138 0.678 -0.6645 -0.3143 -0.0012 -0.001 0.0023 -0.129 -0.113 0.242 -0.046 -0.04 0.086 -0.043 -0.038 0.081 15 I 127 0.8533 0.5205 0.0307 -0.2664 0.3846 0.8838 -0.4482 0.7623 -0.4669 -0.5164 -0.5161 1.0326 -69.299 -69.261 138.559 -24.728 -24.714 49.441 -23.116 -23.103 46.218 16 C 13 -0.0985 -0.2416 0.9654 0.2267 0.9391 0.2581 0.969 -0.2443 0.0377 -0.0033 -0.0027 0.0059 -0.126 -0.103 0.229 -0.045 -0.037 0.082 -0.042 -0.035 0.076 17 N 14 -0.1814 -0.0993 0.9784 0.451 0.8757 0.1725 0.8739 -0.4725 0.1141 -9.0E-4 -7.0E-4 0.0015 -0.033 -0.026 0.059 -0.012 -0.009 0.021 -0.011 -0.009 0.02 18 N 14 0.0612 0.4892 0.87 -0.1 0.8703 -0.4824 0.9931 0.0575 -0.1021 -0.0115 -0.0084 0.0199 -1.548 -1.127 2.675 -0.552 -0.402 0.954 -0.516 -0.376 0.892 19 C 13 0.0345 0.5893 0.8072 0.0913 0.8024 -0.5898 0.9952 -0.0941 0.0261 -0.0092 -0.005 0.0142 -4.903 -2.669 7.572 -1.75 -0.952 2.702 -1.635 -0.89 2.526 20 H 1 -0.4053 0.5303 0.7447 0.3984 -0.6307 0.666 0.8228 0.5666 0.0444 -0.0096 -0.0075 0.0171 -5.141 -3.982 9.122 -1.834 -1.421 3.255 -1.715 -1.328 3.043 21 H 1 0.4797 0.4879 0.7293 -0.3758 0.8653 -0.3318 0.7929 0.1149 -0.5984 -0.0096 -0.0072 0.0169 -5.127 -3.868 8.995 -1.829 -1.38 3.21 -1.71 -1.29 3.0 22 H 1 0.7327 0.6677 0.1317 -0.6656 0.7434 -0.066 -0.142 -0.0393 0.9891 -0.0114 -0.0064 0.0178 -1.528 -0.854 2.383 -0.545 -0.305 0.85 -0.51 -0.285 0.795 23 C 13 0.8334 0.5193 0.189 -0.541 0.8365 0.0872 -0.1128 -0.175 0.9781 -0.009 -0.0051 0.0141 -4.801 -2.741 7.542 -1.713 -0.978 2.691 -1.601 -0.914 2.516 24 H 1 0.681 0.3517 0.6423 -0.1986 0.933 -0.3002 -0.7048 0.0769 0.7052 -0.0094 -0.0077 0.0172 -5.036 -4.134 9.17 -1.797 -1.475 3.272 -1.68 -1.379 3.059 25 H 1 0.7307 0.6077 -0.3112 0.6803 -0.6097 0.4067 -0.0574 0.5089 0.8589 -0.0093 -0.0073 0.0166 -4.964 -3.914 8.878 -1.771 -1.397 3.168 -1.656 -1.306 2.961 26 H 1 -0.6757 -0.1143 0.7282 0.7009 -0.4057 0.5867 0.2284 0.9068 0.3543 -0.0116 -0.0065 0.0181 -1.552 -0.876 2.428 -0.554 -0.312 0.866 -0.518 -0.292 0.81 27 C 13 -0.5977 0.469 0.6502 0.2281 -0.678 0.6988 0.7686 0.566 0.2982 -0.0095 -0.0078 0.0173 -5.075 -4.16 9.235 -1.811 -1.484 3.295 -1.693 -1.388 3.08 28 H 1 0.7951 -0.0222 -0.6061 0.5748 -0.2911 0.7647 0.1934 0.9564 0.2187 -0.0091 -0.0051 0.0141 -4.848 -2.701 7.549 -1.73 -0.964 2.694 -1.617 -0.901 2.518 29 H 1 0.7461 0.4656 -0.4759 -0.6477 0.673 -0.3571 0.154 0.5747 0.8037 -0.0094 -0.0073 0.0167 -5.003 -3.883 8.886 -1.785 -1.386 3.171 -1.669 -1.295 2.964 30 H 1 -0.1951 0.2177 0.9563 -0.1342 0.96 -0.2459 0.9716 0.1763 0.1581 -0.0011 -0.001 0.0021 -0.149 -0.13 0.279 -0.053 -0.046 0.1 -0.05 -0.043 0.093 31 C 13 -0.203 0.0839 0.9756 0.2017 0.9785 -0.0422 0.9582 -0.1882 0.2156 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.05 0.104 -0.019 -0.018 0.037 -0.018 -0.017 0.035 32 C 13 -0.2136 0.8807 -0.4228 -0.198 0.3848 0.9015 0.9566 0.2763 0.0922 -9.0E-4 -8.0E-4 0.0017 -0.035 -0.031 0.065 -0.012 -0.011 0.023 -0.012 -0.01 0.022 33 N 14 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT8134.200S 2024-07-22T19:22:12.000 -14.56811 -14.46768 -14.46622 -14.46209 -14.46068 -10.41148 -10.40740 -10.40366 -10.40315 -10.38843 -10.37505 -10.37301 -10.35509 -10.35371 -10.30970 -10.30527 -10.29171 -10.28830 -6.93618 -6.92448 -4.95572 -4.94518 -4.94454 -1.98995 -1.98680 -1.98622 -1.97723 -1.97722 -1.14338 -1.08997 -1.01781 -1.01226 -0.98648 -0.97425 -0.93186 -0.90380 -0.84041 -0.80355 -0.79482 -0.78941 -0.78059 -0.77012 -0.74998 -0.71490 -0.66828 -0.64998 -0.63409 -0.62840 -0.61383 -0.59114 -0.58652 -0.56847 -0.55525 -0.53993 -0.53562 -0.53375 -0.53081 -0.51431 -0.49924 -0.47807 -0.47502 -0.46954 -0.46881 -0.46530 -0.46134 -0.45282 -0.44876 -0.44568 -0.43239 -0.43114 -0.43058 -0.41238 -0.39482 -0.39074 -0.37801 -0.37291 -0.32760 -0.32277 -0.26000 -0.05316 -0.04032 -0.01021 0.02873 0.08441 0.09250 0.09999 0.11900 0.12595 0.14968 0.15120 0.16063 0.16568 0.17362 0.18100 0.18982 0.19710 0.19980 0.20425 0.21411 0.21781 0.22179 0.22500 0.23189 0.23445 0.23795 0.26302 0.26671 0.27353 0.29065 0.29157 0.29793 0.30903 0.31619 0.33252 0.33914 0.34321 0.35114 0.35497 0.37644 0.41737 0.42048 0.42208 0.43850 0.44248 0.44753 0.46092 0.47173 0.47455 0.48147 0.48878 0.49615 0.50096 0.50899 0.51423 0.52439 0.52598 0.53136 0.53660 0.54393 0.56384 0.56491 0.56907 0.57453 0.58317 0.58816 0.59123 0.60111 0.60916 0.62168 0.62892 0.63513 0.65700 0.66242 0.66714 0.67004 0.68477 0.68885 0.69302 0.70421 0.70537 0.71241 0.72252 0.72745 0.73536 0.74206 0.74822 0.75000 0.75140 0.75353 0.75602 0.75963 0.76531 0.77435 0.78215 0.78277 0.79206 0.80424 0.80618 0.81376 0.81852 0.82398 0.82862 0.83700 0.84562 0.86317 0.87262 0.89126 0.89659 0.91152 0.93432 0.94151 0.96994 0.97072 0.98381 0.98508 0.99303 1.01294 1.01680 1.03767 1.04030 1.05164 1.07478 1.08138 1.09805 1.10920 1.11488 1.13502 1.15011 1.15989 1.17506 1.19852 1.20990 1.21628 1.21995 1.23190 1.24342 1.25362 1.27069 1.27935 1.30431 1.31097 1.34333 1.35571 1.35653 1.36474 1.37168 1.38881 1.40161 1.41622 1.44725 1.46574 1.51692 1.52401 1.53192 1.54605 1.57418 1.59892 1.61143 1.61914 1.63305 1.63793 1.65494 1.65869 1.66125 1.66344 1.67261 1.67545 1.68147 1.69313 1.70344 1.73212 1.74849 1.76248 1.76283 1.78212 1.78551 1.79688 1.80313 1.81853 1.83076 1.83634 1.84759 1.86177 1.87394 1.88661 1.88939 1.90584 1.92771 1.94102 1.94562 1.94899 1.96522 1.96701 1.98282 1.98901 2.00018 2.01033 2.01450 2.01479 2.02032 2.02775 2.04709 2.06483 2.09178 2.11919 2.13939 2.15267 2.17834 2.20936 2.22591 2.24299 2.25616 2.25836 2.26598 2.27071 2.28281 2.32857 2.33181 2.33490 2.34043 2.34078 2.35437 2.37223 2.39558 2.43001 2.43225 2.45214 2.45518 2.45900 2.46832 2.50548 2.52733 2.54281 2.58023 2.60805 2.61875 2.62415 2.62906 2.64863 2.66643 2.71766 2.72023 2.73740 2.74333 2.75561 2.76048 2.78375 2.80030 2.80527 2.81478 2.82543 2.86907 2.93283 2.94034 2.96941 2.98494 2.99465 2.99629 2.99960 3.00524 3.02221 3.03766 3.04959 3.05665 3.11043 3.11646 3.12676 3.14510 3.15545 3.16131 3.19452 3.26193 3.32252 3.34732 3.50601 3.53545 3.67164 3.70602 18.86538 18.90313 19.14972 56.69309 -14.56811 -14.46767 -14.46622 -14.46209 -14.46068 -10.41145 -10.40681 -10.40365 -10.40315 -10.38841 -10.37507 -10.37304 -10.35509 -10.35371 -10.30606 -10.29826 -10.29249 -10.28908 -6.93618 -6.92447 -4.95572 -4.94518 -4.94454 -1.98995 -1.98680 -1.98622 -1.97723 -1.97722 -1.14316 -1.08996 -1.01780 -1.01225 -0.98648 -0.97423 -0.93136 -0.88497 -0.84040 -0.80325 -0.79457 -0.78647 -0.77768 -0.77003 -0.74996 -0.71440 -0.66825 -0.64962 -0.63355 -0.61524 -0.60590 -0.58953 -0.58638 -0.56836 -0.55499 -0.53625 -0.52944 -0.52567 -0.52115 -0.51187 -0.49779 -0.47484 -0.47129 -0.46885 -0.46532 -0.46210 -0.46124 -0.45165 -0.44864 -0.44530 -0.43071 -0.42656 -0.42585 -0.41210 -0.39479 -0.39056 -0.37799 -0.37277 -0.32759 -0.32263 -0.05307 -0.04025 -0.00994 0.02412 0.02891 0.08443 0.09256 0.10056 0.11891 0.12602 0.14972 0.15119 0.16078 0.16568 0.17343 0.18117 0.19054 0.19788 0.20187 0.20630 0.21593 0.21921 0.22259 0.22828 0.23248 0.23739 0.23986 0.26660 0.26815 0.28666 0.29133 0.29393 0.29989 0.30969 0.31738 0.33398 0.34071 0.34441 0.35727 0.35992 0.37689 0.41743 0.42062 0.42234 0.43876 0.44281 0.44868 0.46129 0.47226 0.47507 0.48242 0.48972 0.49728 0.50168 0.50915 0.51518 0.52466 0.52744 0.53155 0.53671 0.54660 0.56408 0.56661 0.57141 0.57613 0.58471 0.58988 0.59719 0.60375 0.61154 0.62467 0.63007 0.64033 0.65736 0.66375 0.66870 0.67256 0.68728 0.69283 0.70253 0.70530 0.70864 0.71326 0.72413 0.72965 0.73706 0.74369 0.74986 0.75056 0.75311 0.75586 0.75847 0.76133 0.76755 0.77535 0.78328 0.78609 0.79280 0.80463 0.80827 0.81652 0.81938 0.82564 0.83124 0.83989 0.84799 0.86602 0.87338 0.89147 0.90082 0.91173 0.93477 0.94168 0.97004 0.97765 0.98396 0.98700 0.99457 1.01300 1.01962 1.03798 1.04199 1.05188 1.07544 1.08392 1.10053 1.10974 1.11563 1.13511 1.15036 1.16009 1.17619 1.20025 1.21240 1.21747 1.22042 1.23506 1.24902 1.25385 1.27107 1.28199 1.30466 1.31118 1.34352 1.35582 1.35676 1.36511 1.37191 1.38892 1.40181 1.41656 1.44741 1.46603 1.51699 1.52411 1.53378 1.54619 1.57918 1.60313 1.61538 1.62220 1.63566 1.64125 1.66071 1.66138 1.67036 1.67194 1.67511 1.67799 1.68348 1.69403 1.70348 1.73244 1.74898 1.76263 1.76285 1.78274 1.78870 1.79923 1.81013 1.82206 1.84056 1.84606 1.85452 1.86598 1.87677 1.88956 1.89696 1.91631 1.93105 1.94226 1.94742 1.95038 1.96569 1.96768 1.98433 1.99080 2.00028 2.01048 2.01478 2.01657 2.02113 2.03206 2.04823 2.06566 2.09205 2.12067 2.14059 2.15652 2.17957 2.21084 2.22808 2.25016 2.26148 2.26511 2.27466 2.28227 2.29506 2.32912 2.33184 2.33492 2.34060 2.34139 2.35454 2.37274 2.39561 2.43011 2.43250 2.45389 2.45735 2.46038 2.47240 2.50583 2.52868 2.54295 2.58035 2.61260 2.62824 2.63521 2.63978 2.64925 2.66697 2.72015 2.72028 2.74002 2.74348 2.75574 2.76073 2.78513 2.80042 2.80840 2.81677 2.82753 2.86911 2.93353 2.94037 2.96948 2.98868 2.99755 3.00061 3.00342 3.00688 3.02383 3.04147 3.04992 3.05666 3.11051 3.11651 3.12677 3.14864 3.15820 3.16210 3.19518 3.26196 3.32253 3.34762 3.50601 3.53545 3.67164 3.70630 18.86538 18.90313 19.14972 56.69309 2-A. -3.57567140e+00 -2.18872986e+00 1.67957634e+00 2.25588625e+02 2.36392581e+01 2.08671623e+02 5.94638076e+00 -2.63438998e+00 1.78097241e+02 -4.7972 -3.8395 -0.0004 -0.0002 0.0004 2.3474 18.5500 25.0089 31.9869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5401 25.0059 31.9857 41.5667 51.1135 56.0178 62.2618 67.8282 80.9615 89.7136 102.5530 111.2737 147.1000 157.4560 164.5028 191.2037 209.5260 211.4538 229.4246 252.7165 293.6108 359.2185 369.4164 391.0086 394.1964 412.4646 452.2056 471.5058 479.1049 535.0596 591.2857 643.8706 665.5294 679.4177 694.6103 716.8804 771.3063 782.8663 806.6767 819.4311 819.7698 911.8700 924.8788 927.6794 965.5972 1001.1855 1010.1540 1013.6197 1019.3129 1029.9851 1050.3311 1059.2180 1063.9124 1083.7464 1093.4970 1125.0642 1165.1982 1172.6558 1175.1383 1232.7667 1253.9280 1304.6768 1305.1768 1344.1847 1373.7081 1389.6667 1394.3311 1406.8363 1443.7684 1451.6305 1457.2718 1470.8349 1473.6708 1479.1958 1511.1468 1532.6357 1667.8661 1688.9307 1719.1764 1733.2591 2410.5772 2411.6174 2976.6340 2980.2383 2986.4073 3065.4486 3084.3347 3085.9769 3119.5639 3144.6588 3145.9961 3161.3588 3228.7361 3245.9023 3251.9044 3256.4814 3.6943 4.1456 5.3281 8.7409 3.9559 6.0929 3.8075 8.0713 2.6634 3.7510 12.9750 7.2307 1.0801 1.0485 1.0699 10.5515 8.0115 6.8649 12.5493 8.6821 2.3024 8.4615 11.3945 2.0562 2.0743 2.8123 12.4681 6.9894 5.2063 11.9500 12.1517 8.2480 6.3740 12.0213 9.3928 1.8946 3.5827 3.4033 4.5399 3.3058 10.3632 1.2374 1.2306 1.2323 1.2185 7.8829 1.5788 1.5771 1.4232 7.8018 1.3858 4.7581 1.3934 1.9455 1.6573 1.6600 9.4359 3.3129 1.1847 1.1903 11.0007 2.1203 2.1609 4.1169 1.4086 1.4403 1.4868 1.2172 1.0456 1.0573 1.0784 1.0954 1.0931 1.1069 2.5327 2.2961 6.4506 12.7613 5.8055 12.6358 12.6899 12.6899 1.0492 1.0509 1.0518 1.0848 1.0844 1.0840 1.1044 1.1038 1.1031 1.1003 1.0915 1.0937 1.0976 1.1017 0.0007 0.0015 0.0032 0.0089 0.0061 0.0113 0.0087 0.0219 0.0103 0.0178 0.0804 0.0527 0.0138 0.0153 0.0171 0.2273 0.2072 0.1808 0.3892 0.3267 0.1169 0.6433 0.9162 0.1852 0.1899 0.2819 1.5022 0.9155 0.7041 2.0157 2.5031 2.0146 1.6634 3.2694 2.6701 0.5737 1.2558 1.2289 1.7406 1.3078 4.1032 0.6062 0.6202 0.6248 0.6694 4.6555 0.9492 0.9547 0.8712 4.8765 0.9008 3.1453 0.9292 1.3463 1.1676 1.2379 7.5481 2.6841 0.9639 1.0657 10.1910 2.1265 2.1688 4.3826 1.5661 1.6388 1.7031 1.4194 1.2842 1.3127 1.3493 1.3963 1.3987 1.4270 3.4076 3.1777 10.5723 21.4471 10.1095 22.3655 43.4459 43.4837 5.4770 5.4995 5.5270 6.0059 6.0781 6.0825 6.3322 6.4313 6.4323 6.4793 6.7040 6.7890 6.8387 6.8832 0.1311 0.0459 0.9990 1.6707 0.2421 0.0578 1.9122 1.9668 0.0537 0.2056 1.5015 1.2131 0.4048 0.3283 0.0323 6.1411 2.7394 3.1208 1.1415 0.4875 10.9872 9.4360 8.4233 0.0714 0.1732 0.0975 0.0017 0.5994 2.9679 5.5765 1.2925 12.1244 0.2076 0.8667 19.3399 32.0072 121.3605 3.9048 9.5894 33.4858 1.8319 0.4717 0.2471 0.5455 0.0016 106.0189 2.3756 4.0490 1.6529 48.9557 0.0537 1.7814 0.5414 1.4176 1.8931 9.2512 117.9552 169.2624 17.1459 22.1754 19.2038 2.5886 7.5012 2.1386 13.3938 8.6212 11.8392 10.5601 0.3553 2.1082 3.9061 15.0528 6.2890 18.8167 91.4967 6.2787 7.5822 60.1368 58.4796 1.7962 0.1191 0.1360 27.0113 26.7822 46.9470 23.5112 16.2085 14.4177 21.4882 5.8015 8.6779 137.4244 1.1085 6.6530 3.5693 4.7580 -0.03 -0.04 -0.07 -0.03 -0.05 -0.08 -0.02 -0.02 -0.05 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.03 -0.03 -0.03 -0.06 -0.04 -0.05 -0.09 -0.05 -0.07 -0.12 0.01 0.03 0.03 0.01 0.04 0.04 -0.03 0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.01 0.01 0.07 0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.01 0.02 0.16 0.24 0.01 0.17 0.27 -0.07 0.15 0.33 0.13 0.23 0.26 -0.12 -0.10 0.06 -0.15 -0.16 0.02 -0.12 -0.14 -0.03 -0.19 -0.12 0.19 0.11 0.12 -0.09 0.10 0.08 -0.19 0.10 0.10 -0.16 0.21 0.23 -0.06 -0.05 0.01 -0.03 -0.04 0.04 0.04 -0.07 0.02 -0.03 -0.05 0.06 0.07 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 -0.06 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 -0.03 -0.01 -0.04 -0.00 0.02 0.03 -0.01 0.02 0.02 -0.03 -0.04 -0.09 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 -0.04 0.01 -0.05 -0.01 -0.01 -0.02 0.03 -0.06 -0.00 0.03 0.08 0.09 -0.03 -0.02 -0.05 -0.01 0.02 0.01 0.02 0.05 -0.01 0.04 0.11 0.02 0.03 0.10 -0.13 -0.03 -0.06 -0.02 0.08 0.26 0.07 0.12 0.37 0.16 0.08 0.24 0.11 0.08 0.31 -0.08 0.01 -0.03 0.26 0.01 -0.00 0.27 0.01 0.03 0.41 -0.00 -0.19 0.25 -0.06 0.01 -0.08 -0.03 0.06 0.00 -0.08 0.02 -0.11 -0.04 0.09 0.01 0.03 -0.05 -0.01 0.06 -0.07 -0.00 0.05 -0.09 0.04 0.02 -0.08 0.07 -0.00 -0.05 0.06 0.00 -0.04 0.02 0.07 -0.11 0.05 0.03 -0.03 -0.04 0.08 -0.08 -0.03 0.02 -0.09 0.11 -0.02 -0.04 0.08 -0.04 0.03 -0.00 -0.07 0.01 0.02 -0.03 -0.01 0.00 -0.06 -0.00 0.00 0.23 0.04 -0.08 -0.06 -0.01 0.02 -0.01 0.01 -0.02 0.26 -0.04 -0.03 0.20 -0.10 -0.02 0.31 -0.06 -0.02 0.29 -0.04 -0.03 0.20 0.07 -0.09 0.13 0.04 -0.08 0.20 0.13 -0.12 0.25 0.04 -0.07 0.17 0.11 -0.11 0.17 0.19 -0.15 0.07 0.08 -0.11 0.21 0.09 -0.10 -0.11 0.02 0.05 -0.04 0.05 -0.01 -0.16 0.03 0.08 -0.04 0.08 -0.02 -0.07 -0.08 -0.03 -0.12 -0.18 -0.17 -0.14 -0.21 -0.21 -0.10 -0.13 -0.10 -0.06 -0.04 0.04 -0.05 -0.01 0.06 -0.17 -0.29 -0.32 -0.06 -0.05 -0.01 -0.14 -0.23 -0.25 -0.11 -0.16 -0.11 -0.03 0.01 0.11 0.01 0.02 -0.00 0.01 0.02 -0.01 -0.03 0.03 0.12 0.01 0.05 0.10 0.03 0.00 -0.00 -0.02 0.02 0.10 -0.02 0.03 0.10 0.03 -0.02 -0.01 0.03 -0.04 -0.02 0.06 -0.03 -0.00 0.02 -0.01 -0.01 0.06 -0.03 0.02 0.04 -0.07 -0.01 0.06 0.01 0.03 0.09 -0.05 0.05 -0.01 0.04 -0.03 -0.00 0.06 -0.00 -0.02 0.02 -0.08 -0.03 0.08 -0.03 0.06 0.01 -0.14 0.06 0.01 -0.14 0.10 0.01 -0.28 0.10 0.01 -0.28 0.05 0.05 0.12 0.05 0.05 0.12 0.00 -0.04 -0.01 -0.04 -0.12 -0.13 -0.04 -0.11 -0.11 0.01 -0.02 0.01 -0.00 -0.05 -0.03 0.08 0.12 0.21 0.08 0.11 0.21 -0.08 -0.19 -0.23 -0.06 -0.15 -0.18 0.01 -0.00 -0.02 -0.01 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.02 0.04 -0.03 -0.01 -0.02 0.04 0.02 -0.01 -0.01 -0.08 0.23 -0.05 0.02 0.36 -0.01 -0.23 0.28 -0.09 -0.07 0.20 -0.04 -0.05 -0.02 -0.03 0.05 0.03 -0.03 -0.05 -0.15 -0.02 -0.17 0.02 -0.04 0.10 -0.03 -0.03 0.09 -0.15 -0.03 0.20 -0.00 -0.03 0.09 -0.01 -0.03 -0.04 -0.00 0.08 0.03 0.01 -0.09 -0.07 0.00 0.15 0.06 0.02 -0.16 0.07 0.06 0.13 0.08 0.04 0.13 0.03 -0.07 0.00 -0.04 -0.15 -0.12 -0.04 -0.13 -0.11 0.01 -0.03 0.01 0.03 -0.08 -0.00 0.11 0.14 0.22 0.13 0.11 0.23 -0.08 -0.23 -0.21 -0.09 -0.18 -0.18 -0.01 -0.01 0.03 0.02 -0.01 -0.02 0.00 -0.01 0.01 -0.04 0.06 -0.01 0.05 -0.05 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.07 -0.02 0.09 0.05 0.03 0.20 0.00 0.01 0.05 0.16 -0.08 0.11 -0.06 -0.01 -0.05 -0.06 0.04 0.00 -0.06 -0.08 -0.12 -0.13 0.02 -0.08 0.13 -0.09 -0.02 0.12 -0.09 -0.13 0.09 -0.07 0.06 0.24 -0.14 0.01 0.06 -0.02 -0.13 -0.04 -0.01 0.14 0.11 -0.02 -0.26 -0.08 -0.02 0.26 0.06 -0.06 -0.08 0.07 -0.10 -0.09 0.08 -0.09 -0.01 0.08 -0.04 0.08 0.06 0.01 0.09 0.05 -0.01 0.01 0.09 -0.13 -0.03 0.05 -0.06 -0.14 0.08 -0.15 -0.17 0.08 -0.03 0.15 0.04 0.04 0.14 0.02 0.02 0.01 0.02 0.01 -0.01 0.03 0.01 -0.00 -0.04 -0.01 0.01 -0.04 0.03 -0.03 0.02 0.01 -0.00 0.03 0.01 -0.01 -0.13 0.22 -0.17 0.01 0.33 -0.25 -0.23 0.25 -0.20 -0.24 0.24 -0.19 0.05 -0.05 0.03 0.16 -0.04 -0.02 0.05 -0.12 0.11 0.01 -0.03 0.02 -0.00 -0.02 0.01 -0.00 -0.13 0.12 0.14 0.00 -0.05 -0.12 0.04 -0.02 0.03 0.01 -0.03 0.00 0.03 0.07 0.04 0.01 -0.06 -0.03 0.05 0.14 -0.07 -0.09 0.02 -0.01 -0.02 0.15 0.02 0.04 0.27 -0.01 0.01 0.24 -0.06 -0.06 0.11 -0.09 -0.10 0.01 0.07 0.11 0.38 -0.09 -0.13 -0.06 0.01 -0.01 0.16 0.01 0.05 0.32 -0.08 -0.07 0.09 -0.09 -0.07 0.01 -0.09 -0.07 0.01 -0.09 -0.07 0.03 0.09 0.08 -0.04 0.01 0.00 -0.01 -0.10 -0.08 0.05 -0.09 -0.07 0.04 -0.04 0.12 -0.10 0.05 0.18 -0.16 -0.10 0.14 -0.10 -0.12 0.16 -0.11 0.07 -0.05 0.03 0.13 -0.05 -0.00 0.07 -0.09 0.08 0.05 -0.04 0.03 0.03 -0.02 0.02 0.03 -0.08 0.07 0.10 -0.01 -0.01 -0.02 0.00 0.00 -0.10 -0.07 -0.09 -0.07 -0.07 -0.04 -0.12 -0.05 -0.20 -0.05 -0.10 -0.09 0.04 0.03 0.05 0.05 0.03 0.06 0.02 -0.03 0.00 -0.01 -0.07 -0.06 -0.02 -0.06 -0.06 0.00 -0.01 -0.01 0.03 -0.04 0.00 0.06 0.07 0.09 0.08 0.06 0.11 -0.04 -0.11 -0.10 -0.04 -0.07 -0.08 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.07 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.03 -0.11 -0.13 0.10 -0.06 0.07 -0.09 0.08 -0.02 0.11 -0.04 0.13 0.05 -0.18 0.01 0.11 0.10 0.20 0.27 -0.13 0.24 -0.16 0.22 -0.02 -0.14 0.23 0.15 -0.11 0.15 -0.25 -0.32 0.40 -0.06 0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.04 0.03 0.04 -0.02 -0.01 0.08 -0.05 0.00 0.07 -0.08 0.05 0.03 -0.07 0.07 -0.01 -0.04 0.05 0.00 -0.02 0.01 0.10 -0.10 0.06 0.05 0.00 -0.05 0.11 -0.06 -0.02 0.02 -0.10 0.11 -0.03 -0.04 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.09 0.11 -0.09 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.03 0.00 0.01 -0.12 -0.01 0.13 -0.00 0.01 -0.03 0.07 -0.09 0.03 -0.18 0.25 -0.15 -0.16 0.37 -0.04 -0.18 0.18 -0.20 -0.26 0.32 -0.26 -0.10 0.13 -0.10 -0.10 0.19 -0.16 -0.17 0.12 -0.06 -0.04 0.09 -0.08 0.02 -0.01 0.00 -0.00 -0.03 0.00 0.06 -0.02 -0.00 0.01 -0.09 0.00 -0.06 -0.05 0.01 -0.03 -0.02 0.06 -0.02 -0.01 0.10 -0.04 -0.03 0.07 -0.07 -0.06 0.01 -0.07 -0.06 -0.01 -0.00 0.02 0.15 -0.06 -0.06 -0.01 -0.02 -0.01 0.08 -0.04 -0.02 0.09 -0.08 -0.07 -0.01 -0.07 -0.04 0.01 -0.06 -0.05 0.01 -0.06 -0.05 0.00 0.01 -0.00 -0.04 0.00 0.01 -0.00 -0.07 -0.04 0.01 -0.05 -0.05 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.01 0.01 0.00 0.00 0.01 0.02 -0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.04 -0.04 0.06 -0.01 0.14 -0.11 0.05 -0.09 0.16 -0.04 0.56 -0.23 0.16 -0.15 0.59 -0.11 -0.02 -0.12 0.07 -0.12 -0.02 0.04 -0.08 0.09 -0.04 0.06 0.10 -0.07 0.15 -0.01 -0.03 0.10 -0.12 0.04 -0.15 0.17 -0.06 -0.05 -0.22 0.13 -0.23 -0.03 0.07 0.10 0.19 -0.13 0.26 -0.01 -0.06 0.12 -0.11 0.03 0.08 -0.13 0.05 0.13 -0.16 0.05 -0.03 0.04 -0.01 -0.05 0.06 -0.02 0.09 -0.16 0.08 0.16 -0.13 0.03 -0.02 -0.02 0.01 -0.07 -0.07 0.00 0.03 -0.04 0.04 -0.01 0.00 0.01 -0.06 0.09 -0.03 0.02 0.16 0.01 -0.06 0.01 -0.02 -0.12 0.14 -0.09 -0.08 0.09 -0.05 -0.07 0.07 0.02 -0.03 0.07 -0.15 -0.14 0.17 -0.07 -0.03 -0.11 -0.01 0.10 0.02 0.03 -0.22 -0.05 -0.11 0.06 0.25 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.02 -0.04 0.03 0.03 -0.03 -0.00 0.02 -0.05 0.01 -0.03 0.04 -0.01 -0.13 -0.00 -0.00 -0.03 0.15 -0.06 0.06 -0.00 0.01 0.04 -0.03 0.00 0.06 -0.40 0.39 0.52 -0.02 -0.35 -0.35 0.31 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.02 -0.02 -0.13 -0.10 0.06 -0.09 0.15 -0.03 0.11 0.01 0.03 -0.00 0.02 0.50 0.31 0.13 0.03 -0.50 0.17 -0.38 0.23 -0.22 0.00 0.01 -0.02 0.00 -0.06 0.04 0.08 -0.00 -0.11 -0.06 0.09 -0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 0.33 0.51 -0.19 0.21 -0.42 0.19 -0.50 0.07 0.04 -0.02 0.01 0.17 0.04 0.02 0.04 -0.12 0.08 -0.03 0.02 -0.05 -0.04 0.01 -0.02 -0.03 0.02 0.03 -0.03 -0.01 -0.08 -0.09 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.15 0.05 0.03 -0.03 0.09 0.11 0.06 0.05 0.04 -0.05 0.01 -0.06 -0.17 0.01 -0.07 -0.15 0.14 0.22 0.21 -0.01 -0.10 -0.19 0.05 0.06 0.01 0.07 0.07 -0.02 0.01 -0.08 -0.21 -0.07 0.08 0.37 -0.09 0.08 0.38 0.04 0.03 0.00 -0.03 -0.04 -0.04 -0.00 0.00 0.00 -0.02 0.05 0.17 0.01 0.06 0.15 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.03 0.02 0.04 -0.00 -0.01 -0.01 0.01 -0.00 -0.05 0.08 0.22 -0.01 0.05 0.23 0.11 0.07 -0.26 0.16 -0.04 -0.22 -0.00 -0.19 -0.07 -0.06 -0.02 0.01 0.02 0.16 0.04 0.09 0.09 -0.10 0.13 -0.10 -0.17 0.09 -0.19 -0.10 0.01 0.33 0.16 -0.04 -0.30 -0.07 -0.16 -0.00 0.08 0.14 0.19 -0.13 0.23 -0.13 -0.24 -0.02 0.14 -0.18 -0.18 0.05 -0.04 0.04 -0.06 -0.02 0.00 0.02 0.07 0.01 -0.00 0.01 -0.17 -0.06 0.08 0.09 0.08 -0.16 0.00 0.01 -0.00 0.01 0.02 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.16 0.05 -0.03 -0.04 0.13 -0.14 0.18 -0.05 0.04 -0.07 -0.17 0.10 -0.03 -0.02 -0.27 0.10 0.04 -0.08 0.14 0.09 0.13 -0.01 -0.03 -0.02 -0.13 -0.08 -0.22 -0.11 -0.02 -0.24 0.26 0.20 0.37 -0.04 -0.01 -0.39 0.19 0.09 -0.04 -0.02 -0.06 0.07 -0.21 -0.12 -0.26 0.03 -0.12 -0.01 0.12 -0.06 -0.08 -0.02 0.03 -0.06 -0.01 0.02 0.09 -0.01 0.01 -0.00 0.10 0.02 -0.09 -0.07 -0.07 0.04 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.01 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.01 0.11 -0.06 -0.05 0.02 -0.10 0.00 -0.13 -0.00 0.04 -0.02 0.12 -0.01 0.01 -0.09 0.04 -0.02 -0.05 0.03 0.00 0.00 0.02 0.05 0.00 -0.01 0.08 -0.06 -0.02 0.06 -0.09 0.01 -0.02 0.05 0.02 0.01 -0.12 0.08 -0.06 -0.06 0.04 0.07 0.04 -0.02 0.11 -0.07 -0.05 -0.08 0.14 0.25 -0.02 0.00 -0.31 0.09 -0.11 0.04 -0.03 0.03 -0.01 0.00 -0.01 0.01 0.06 -0.12 -0.42 -0.02 0.09 0.44 -0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.02 0.01 0.02 -0.00 0.01 -0.02 0.02 -0.00 -0.01 0.03 0.01 -0.02 0.00 -0.03 -0.03 0.04 -0.01 -0.06 0.01 -0.28 -0.06 0.16 0.21 0.05 -0.06 0.25 0.12 -0.14 -0.17 -0.18 -0.15 -0.02 -0.16 -0.09 0.08 -0.12 -0.02 0.22 -0.13 -0.10 0.08 -0.15 -0.17 -0.02 -0.11 -0.12 -0.02 -0.07 0.09 0.38 -0.20 -0.21 -0.03 -0.14 -0.07 0.10 -0.11 -0.06 0.09 -0.19 -0.19 -0.04 0.18 0.11 -0.09 0.15 0.12 -0.07 0.04 0.06 0.10 -0.01 -0.03 -0.06 0.01 -0.01 0.01 0.09 0.10 0.12 0.09 0.12 0.08 0.00 0.01 -0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.04 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.12 0.16 -0.07 0.20 0.08 -0.07 0.00 0.18 0.08 0.14 0.00 0.16 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.14 0.25 -0.15 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.04 0.03 -0.29 -0.23 0.21 0.17 -0.09 0.05 0.18 -0.13 0.07 0.04 -0.06 -0.02 0.24 -0.25 -0.29 0.05 -0.14 0.18 0.05 -0.14 0.17 0.04 -0.01 0.05 0.03 -0.20 0.03 0.25 0.15 0.33 0.05 -0.23 0.05 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.05 -0.19 0.11 -0.07 -0.08 0.07 -0.03 0.04 -0.01 0.11 0.03 -0.06 0.20 -0.10 -0.02 0.14 -0.16 0.06 -0.10 0.13 -0.04 0.04 -0.26 0.18 -0.20 -0.09 0.12 0.16 0.14 -0.14 0.30 -0.11 -0.06 -0.13 -0.08 0.02 0.11 0.10 -0.04 -0.09 0.10 -0.02 0.01 -0.01 -0.00 -0.01 0.03 -0.02 0.04 0.22 0.01 -0.22 -0.01 -0.05 -0.00 0.00 0.00 -0.03 -0.02 0.02 0.01 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.03 0.00 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 0.03 -0.00 -0.02 0.00 0.28 0.12 -0.04 -0.19 -0.23 0.07 -0.05 0.21 0.04 -0.18 0.06 -0.12 0.12 0.04 -0.06 0.14 0.05 -0.07 0.16 0.09 -0.11 0.08 0.09 -0.09 0.06 0.10 -0.07 0.01 0.03 0.01 0.17 0.09 -0.10 0.14 0.12 -0.10 0.10 0.05 -0.05 0.06 0.04 -0.06 0.14 0.11 -0.06 0.00 -0.02 -0.08 0.00 -0.04 -0.08 -0.08 0.03 0.30 -0.01 -0.02 -0.05 0.02 -0.01 0.00 -0.16 0.00 0.44 -0.16 0.01 0.44 0.02 0.01 -0.00 0.03 0.02 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.03 -0.05 -0.04 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.02 0.05 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.05 -0.06 -0.22 0.03 -0.02 -0.22 -0.05 -0.06 0.11 -0.08 -0.00 0.09 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.08 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.06 0.15 -0.08 0.04 0.15 -0.24 0.00 0.42 0.16 0.32 0.18 0.15 0.07 -0.03 0.16 0.08 -0.03 0.16 0.30 0.20 0.44 0.03 -0.19 -0.06 -0.10 -0.08 -0.06 -0.08 -0.09 -0.08 -0.11 -0.09 -0.05 -0.09 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.00 0.08 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.12 -0.09 -0.05 -0.13 -0.10 -0.03 0.01 -0.06 -0.21 -0.23 -0.25 -0.06 0.03 0.08 0.13 0.02 0.08 0.13 0.03 0.21 0.24 0.19 0.06 0.03 0.14 0.01 -0.12 0.11 -0.12 -0.47 0.14 0.00 -0.13 0.49 0.13 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.11 -0.16 0.05 0.10 0.16 -0.00 0.00 0.00 -0.06 -0.11 -0.16 0.06 0.11 0.16 0.00 0.00 0.01 -0.00 0.01 0.01 -0.15 -0.29 -0.41 0.11 0.21 0.31 -0.12 -0.23 -0.33 0.15 0.26 0.38 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.03 0.01 0.03 0.01 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 0.01 0.02 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.06 -0.01 0.00 0.02 -0.03 -0.01 -0.01 -0.01 -0.03 0.02 0.04 -0.06 0.01 -0.01 -0.03 0.02 -0.02 0.01 -0.04 -0.01 0.01 0.09 0.01 0.02 0.02 -0.05 -0.03 0.02 0.08 -0.08 0.00 -0.02 0.01 0.02 0.08 0.01 -0.03 -0.07 -0.03 0.04 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.13 0.01 0.36 0.13 -0.00 -0.37 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.10 -0.07 -0.51 -0.10 0.08 0.51 -0.07 -0.08 0.19 0.15 -0.01 -0.15 -0.01 -0.02 -0.02 -0.05 -0.08 -0.11 0.05 0.10 0.16 -0.04 -0.08 -0.11 -0.01 -0.03 -0.03 0.08 0.14 0.20 0.12 0.24 0.36 -0.04 -0.08 -0.11 -0.11 -0.19 -0.28 -0.09 -0.17 -0.25 -0.05 -0.09 -0.12 -0.07 0.06 -0.02 0.04 -0.08 0.03 0.02 0.04 0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.05 -0.03 0.06 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.30 -0.20 0.12 -0.15 0.35 -0.05 -0.13 -0.09 -0.04 -0.08 -0.12 -0.03 0.00 -0.01 -0.01 -0.04 -0.09 -0.14 0.08 0.13 0.16 -0.04 -0.07 -0.13 -0.01 -0.01 -0.04 0.08 0.16 0.25 0.16 0.29 0.40 -0.03 -0.07 -0.13 -0.12 -0.23 -0.33 -0.11 -0.20 -0.30 -0.04 -0.08 -0.15 0.03 -0.05 0.02 -0.04 0.03 -0.01 -0.01 0.01 0.07 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.23 0.10 -0.07 0.06 -0.24 0.05 0.08 0.01 0.02 0.03 0.08 -0.00 -0.05 0.09 -0.04 0.03 0.02 -0.03 0.03 -0.03 0.02 -0.03 -0.02 0.02 -0.09 0.07 -0.01 -0.05 0.07 -0.02 0.06 -0.06 0.03 -0.05 0.11 -0.06 0.11 0.02 -0.07 -0.07 -0.09 0.07 -0.13 0.07 -0.00 -0.08 -0.07 -0.02 0.07 0.07 0.02 0.25 -0.29 0.09 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.18 -0.28 0.13 0.26 -0.25 0.04 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.31 -0.06 -0.32 0.05 -0.05 0.11 0.32 0.04 -0.31 -0.09 -0.12 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 0.02 0.03 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.02 0.02 0.01 0.15 -0.01 -0.45 0.16 -0.02 -0.45 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.15 -0.06 0.04 0.14 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.15 0.01 0.45 -0.17 0.02 0.45 0.05 -0.01 -0.14 0.04 -0.01 -0.14 -0.10 0.16 -0.06 -0.15 0.14 -0.06 -0.24 -0.14 0.20 0.14 -0.17 0.05 0.16 -0.11 0.03 0.22 0.14 -0.17 -0.24 -0.13 0.21 -0.17 -0.06 0.12 0.14 0.15 -0.19 0.24 0.04 -0.15 -0.12 -0.10 0.13 0.01 0.07 -0.01 0.06 0.00 0.01 0.23 0.14 -0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.08 0.12 0.05 0.06 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 -0.09 -0.06 -0.09 -0.13 -0.05 -0.02 -0.15 0.01 -0.14 0.00 -0.04 -0.30 0.06 0.07 -0.03 -0.28 0.20 0.10 -0.11 0.04 0.33 -0.06 -0.08 0.02 0.26 -0.18 -0.09 0.09 -0.03 -0.17 0.20 -0.08 -0.29 0.12 0.02 0.16 -0.27 0.13 0.26 -0.21 0.06 -0.08 0.27 -0.16 -0.00 0.02 -0.01 -0.03 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.04 -0.02 0.01 0.01 -0.03 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.03 -0.02 -0.05 0.05 0.00 -0.01 0.00 0.08 -0.01 -0.02 0.05 0.00 -0.03 0.01 -0.00 0.00 -0.07 0.05 -0.04 -0.03 -0.04 0.02 -0.02 -0.06 0.05 0.09 0.01 -0.03 0.03 -0.01 -0.04 0.02 -0.31 0.05 0.30 -0.07 0.07 -0.17 0.21 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.26 0.18 0.06 -0.20 -0.24 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.44 0.11 -0.13 -0.05 0.46 -0.06 0.09 -0.05 0.03 0.02 -0.10 0.02 -0.00 -0.13 -0.04 0.08 -0.03 0.13 0.07 0.01 -0.14 -0.06 0.12 0.07 -0.11 -0.00 -0.08 -0.08 -0.04 0.08 0.02 -0.08 -0.28 0.00 -0.09 -0.19 -0.04 -0.01 0.22 -0.09 0.05 0.21 -0.04 -0.05 -0.19 0.04 0.23 0.02 0.21 0.02 0.09 0.07 0.15 0.32 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.26 0.06 -0.04 0.13 0.23 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.19 -0.14 -0.03 -0.16 -0.17 -0.02 -0.02 -0.23 -0.01 -0.22 -0.00 -0.08 0.03 0.03 0.07 -0.03 -0.09 -0.09 0.03 0.03 0.02 -0.05 -0.06 -0.10 0.01 0.06 0.08 -0.05 -0.08 -0.09 0.17 0.31 0.43 0.16 0.30 0.41 0.05 0.10 0.20 0.03 0.10 0.17 0.15 0.27 0.37 0.00 0.03 0.01 0.03 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.01 0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.02 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.07 -0.02 0.04 -0.02 -0.06 -0.07 -0.05 0.04 -0.02 0.00 0.01 -0.04 -0.05 0.03 0.03 0.01 0.07 0.16 0.31 0.04 0.10 0.16 0.20 0.34 0.38 0.21 0.30 0.37 0.04 0.08 0.14 -0.00 -0.09 -0.01 -0.08 0.00 -0.04 0.02 0.12 0.30 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.11 0.11 -0.11 0.11 -0.16 -0.02 -0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 0.02 0.03 0.01 0.00 0.03 0.00 0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.01 0.01 0.02 0.03 0.04 0.02 0.03 0.04 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.04 0.06 -0.04 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.24 0.08 -0.07 0.18 0.04 -0.04 0.33 0.07 -0.08 0.32 0.08 -0.06 -0.10 0.06 0.24 -0.06 0.03 0.18 -0.10 0.07 0.30 -0.12 0.05 0.30 -0.12 -0.18 -0.15 -0.13 -0.25 -0.17 -0.08 -0.15 -0.10 -0.15 -0.25 -0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 0.10 0.02 -0.09 0.04 0.09 0.09 0.03 -0.09 0.04 -0.01 -0.03 0.06 0.07 -0.06 -0.09 -0.09 -0.04 -0.15 -0.32 -0.00 -0.05 -0.03 -0.24 -0.38 -0.33 -0.27 -0.31 -0.32 -0.03 0.00 -0.03 0.02 -0.05 0.00 -0.04 0.03 -0.03 0.14 0.10 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.13 0.26 -0.03 0.22 -0.16 0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.02 -0.01 -0.02 -0.04 -0.00 -0.00 -0.04 -0.00 -0.03 -0.00 -0.01 0.02 0.09 0.04 -0.02 0.07 -0.05 -0.02 0.03 0.13 0.07 -0.04 -0.01 0.07 0.03 0.06 -0.04 -0.09 -0.15 -0.16 -0.24 -0.27 -0.02 0.00 -0.02 -0.08 -0.22 -0.53 -0.04 -0.25 -0.49 0.01 -0.01 0.01 -0.03 0.01 0.07 0.03 -0.01 -0.08 -0.08 0.02 0.29 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.03 -0.03 0.02 -0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.01 0.02 0.03 0.02 -0.01 0.03 -0.02 -0.01 0.02 0.06 0.04 -0.02 -0.00 0.04 0.01 0.03 -0.02 -0.04 -0.07 -0.08 -0.10 -0.13 0.00 -0.00 0.01 -0.05 -0.10 -0.23 -0.01 -0.11 -0.23 0.01 -0.02 -0.00 0.19 -0.05 -0.53 -0.16 0.01 0.54 -0.04 0.02 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.03 -0.20 -0.08 0.02 0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.01 -0.19 -0.07 0.03 0.21 -0.01 0.01 0.05 0.02 -0.01 -0.05 0.02 0.04 0.05 0.02 0.04 0.06 -0.00 -0.01 -0.01 -0.03 -0.05 -0.07 -0.02 -0.03 -0.04 -0.00 -0.00 -0.00 0.02 0.02 0.04 -0.12 -0.23 -0.31 -0.16 -0.30 -0.44 0.17 0.33 0.49 0.12 0.19 0.27 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.08 0.04 0.52 0.27 -0.19 -0.33 0.06 -0.06 -0.24 0.14 -0.02 -0.03 0.00 -0.02 0.12 -0.01 -0.10 -0.03 0.03 0.17 0.09 -0.03 -0.03 -0.05 0.07 -0.02 -0.06 -0.29 -0.06 0.29 0.26 0.26 0.09 -0.18 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.17 -0.04 0.12 -0.02 -0.04 0.10 0.20 0.03 0.00 0.04 -0.08 0.06 -0.28 0.23 0.51 0.03 0.14 -0.26 -0.05 0.09 -0.29 -0.01 0.07 -0.04 -0.02 -0.17 0.07 0.20 0.25 0.30 -0.03 -0.26 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 0.00 0.10 0.14 -0.32 -0.07 0.20 0.33 0.20 -0.01 0.06 0.05 0.02 -0.13 -0.11 -0.06 0.06 -0.18 -0.32 -0.25 0.05 0.32 -0.06 -0.00 0.05 -0.09 -0.21 -0.28 0.11 -0.02 -0.12 0.27 0.24 0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.02 0.03 -0.15 0.12 0.08 0.06 -0.02 -0.18 0.07 0.02 -0.03 -0.06 0.01 0.12 0.07 -0.10 0.00 -0.10 -0.24 0.02 0.11 0.30 -0.10 -0.23 0.07 -0.24 -0.03 0.08 0.03 0.09 0.23 -0.03 -0.10 -0.00 -0.10 -0.02 -0.03 0.44 0.39 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.25 0.01 -0.24 0.01 -0.07 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.02 0.01 -0.02 -0.05 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.02 -0.01 -0.03 -0.01 0.04 0.01 0.01 0.01 0.04 -0.00 0.00 0.03 0.00 0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.08 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.07 0.10 -0.01 -0.11 -0.15 0.43 0.09 -0.23 -0.40 -0.23 0.03 0.10 -0.02 -0.07 -0.11 -0.02 0.02 0.09 -0.09 -0.39 -0.09 0.03 -0.04 -0.11 -0.05 -0.02 -0.14 -0.34 -0.27 0.12 0.01 -0.04 0.14 0.01 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 -0.05 0.05 0.04 0.02 -0.04 -0.19 -0.00 -0.00 -0.28 -0.04 0.02 0.06 0.08 0.06 -0.13 -0.12 -0.06 0.06 -0.18 -0.27 -0.29 0.07 0.44 0.04 -0.03 -0.11 0.07 0.13 0.24 -0.10 0.02 0.14 -0.33 -0.38 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.07 -0.10 0.01 0.03 0.03 0.01 0.04 0.08 0.01 -0.02 -0.02 -0.01 -0.03 -0.05 0.00 0.02 0.04 -0.17 -0.26 -0.39 0.23 0.42 0.53 -0.05 -0.10 -0.17 0.06 0.09 0.09 0.13 0.21 0.28 0.01 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.07 -0.02 0.01 -0.01 -0.06 0.06 -0.05 0.01 -0.03 0.06 -0.01 -0.03 0.02 -0.03 0.05 -0.03 0.03 -0.03 -0.16 0.33 0.07 0.09 0.06 -0.22 -0.19 -0.12 0.07 0.13 0.13 -0.11 -0.22 -0.15 -0.07 0.13 0.03 0.05 -0.04 -0.14 -0.02 -0.37 0.47 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.28 -0.00 0.25 -0.01 0.09 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 0.05 0.04 0.01 -0.04 -0.04 -0.01 0.02 0.08 0.00 -0.08 -0.01 -0.03 0.02 0.04 0.06 -0.03 -0.06 -0.09 0.03 0.05 0.08 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.00 0.00 0.01 -0.15 -0.29 -0.42 -0.13 -0.25 -0.34 0.17 0.30 0.44 0.01 0.02 0.02 0.15 0.23 0.32 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.29 -0.10 -0.02 0.05 -0.09 0.05 -0.26 -0.16 0.17 -0.08 0.08 0.02 -0.05 0.24 -0.18 0.02 0.01 -0.02 -0.23 -0.07 0.34 0.35 0.04 -0.24 0.13 -0.13 -0.01 -0.13 0.05 -0.23 0.21 0.37 -0.11 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.04 0.02 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.04 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 0.03 -0.00 -0.02 -0.02 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 0.01 0.02 0.02 0.00 -0.03 -0.07 0.03 0.06 0.09 -0.02 -0.09 -0.07 -0.00 0.00 0.01 0.14 0.20 0.29 -0.05 -0.00 0.00 -0.01 -0.08 -0.14 -0.15 -0.29 -0.46 0.25 0.34 0.54 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.08 -0.02 0.09 -0.12 0.04 -0.03 -0.02 0.03 -0.11 0.10 -0.05 0.07 -0.08 0.05 0.01 0.01 -0.01 -0.04 -0.04 0.02 -0.06 0.19 -0.12 0.58 -0.10 -0.13 0.09 0.55 -0.34 0.19 -0.15 -0.07 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.03 -0.02 0.00 -0.02 -0.01 0.02 0.04 0.00 -0.02 -0.00 0.02 -0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.13 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.07 0.05 0.34 0.16 -0.12 -0.26 0.06 -0.09 -0.24 0.12 -0.01 0.05 -0.08 0.04 -0.19 0.14 0.34 0.04 0.13 -0.24 -0.07 0.08 -0.25 0.04 -0.07 0.05 0.05 0.27 -0.02 -0.22 -0.24 -0.24 -0.05 0.26 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.01 -0.03 0.01 -0.06 0.04 -0.05 0.06 -0.02 0.07 -0.03 -0.00 -0.04 -0.08 0.06 -0.04 0.05 -0.02 -0.39 0.45 -0.17 0.17 0.27 -0.28 -0.23 -0.08 0.15 0.17 0.16 -0.19 -0.37 -0.04 0.24 -0.05 0.01 -0.02 -0.01 0.05 -0.00 0.05 -0.05 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 0.02 0.00 0.01 -0.03 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.03 0.01 -0.00 0.04 0.03 -0.03 0.02 0.00 -0.01 0.24 -0.27 0.10 -0.09 -0.19 0.16 0.01 0.02 -0.02 -0.06 -0.04 0.05 0.21 0.02 -0.09 -0.43 0.14 -0.17 -0.08 0.46 -0.03 -0.14 0.15 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.24 -0.12 0.07 0.08 -0.26 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.08 0.01 0.08 -0.04 0.03 -0.05 -0.15 -0.01 0.15 0.04 0.05 0.01 -0.01 -0.00 0.01 -0.10 0.07 0.01 0.05 -0.03 -0.13 0.00 0.05 0.01 0.00 -0.01 0.23 0.13 -0.17 -0.20 0.28 -0.11 -0.06 -0.27 0.23 -0.05 -0.11 0.09 -0.34 -0.43 0.40 -0.20 0.04 0.09 -0.03 0.04 -0.01 0.03 -0.05 0.01 -0.17 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 0.03 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.03 -0.05 0.04 -0.01 0.00 -0.03 0.02 0.02 -0.01 -0.00 -0.04 -0.03 0.04 -0.41 0.45 -0.16 -0.02 -0.04 0.04 0.54 0.05 -0.22 -0.13 -0.33 0.27 0.21 -0.03 -0.08 0.00 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.07 -0.04 -0.03 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.07 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.10 0.44 -0.36 -0.38 -0.03 0.16 -0.14 -0.25 0.23 0.55 -0.08 -0.19 0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.06 0.04 -0.04 0.01 0.00 -0.00 -0.04 -0.16 0.13 0.03 -0.02 -0.00 -0.02 0.02 -0.01 -0.21 0.03 0.08 0.50 -0.32 0.19 -0.25 0.57 -0.10 -0.12 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.04 0.02 -0.03 0.08 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.08 0.02 -0.07 0.07 -0.03 -0.06 -0.14 -0.01 -0.14 -0.04 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.12 0.26 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.08 0.08 0.20 0.18 -0.03 -0.10 0.13 0.25 0.21 -0.03 0.00 -0.02 -0.05 0.20 -0.09 -0.22 0.01 -0.06 -0.32 0.23 -0.01 -0.32 0.04 -0.02 -0.06 0.03 -0.18 -0.00 -0.31 -0.10 -0.00 -0.32 -0.24 -0.16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.25 0.15 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.02 -0.25 -0.10 0.19 -0.36 -0.04 0.20 -0.29 -0.07 -0.04 -0.08 -0.05 0.00 0.23 0.20 0.12 -0.07 0.21 0.17 0.17 -0.11 -0.05 -0.07 -0.04 0.02 -0.10 -0.22 -0.32 0.03 -0.13 -0.30 0.00 -0.16 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.15 0.11 0.19 -0.00 -0.06 -0.09 0.10 -0.04 -0.05 -0.15 0.12 0.17 -0.02 -0.05 -0.20 0.23 -0.08 0.07 -0.08 0.03 -0.10 -0.36 0.28 -0.34 -0.03 0.14 0.15 0.26 -0.22 0.45 -0.04 -0.15 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.07 -0.06 0.00 0.00 -0.00 0.07 -0.08 0.03 -0.00 -0.00 0.00 -0.10 0.01 0.04 0.01 -0.01 0.00 -0.29 0.33 -0.12 -0.11 -0.41 0.34 -0.28 -0.01 0.10 0.10 0.22 -0.18 0.49 -0.04 -0.18 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.05 -0.02 -0.03 -0.00 0.02 -0.05 0.01 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.05 0.01 0.04 0.02 0.02 0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.13 0.03 -0.01 -0.32 -0.31 0.15 -0.37 0.14 -0.03 -0.35 0.03 -0.08 0.03 0.01 -0.02 -0.18 -0.03 0.03 0.03 -0.09 0.12 -0.08 0.02 0.06 0.06 0.09 0.03 0.02 -0.38 -0.02 -0.33 -0.13 -0.19 -0.10 -0.26 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.01 0.03 0.13 0.03 -0.20 0.14 -0.00 -0.07 0.16 -0.09 0.06 -0.03 0.01 0.13 0.24 -0.26 -0.30 -0.04 0.11 -0.39 0.02 0.16 -0.34 0.02 0.08 0.06 -0.01 -0.28 -0.08 -0.16 -0.13 -0.31 0.00 -0.29 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.01 -0.01 -0.04 0.03 -0.04 -0.00 0.02 0.01 0.02 -0.02 0.06 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.02 0.01 0.27 0.23 -0.15 0.29 -0.09 -0.02 0.28 -0.01 0.07 0.02 -0.01 -0.08 -0.21 0.20 0.27 0.03 -0.03 0.34 -0.08 -0.10 0.28 0.03 0.05 0.03 -0.00 -0.29 -0.08 -0.23 -0.13 -0.23 -0.08 -0.23 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.20 -0.28 -0.18 0.11 -0.12 0.20 -0.10 0.05 -0.03 -0.00 -0.00 0.29 0.27 0.13 -0.03 0.00 -0.28 0.22 -0.19 0.28 0.03 -0.00 -0.01 0.00 -0.25 -0.06 -0.26 0.03 0.30 -0.15 0.32 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.03 -0.13 -0.10 0.10 0.08 0.14 -0.48 0.07 0.51 0.02 -0.03 0.02 0.01 0.00 0.13 0.11 -0.02 -0.30 -0.13 0.34 -0.13 0.07 -0.02 0.01 0.00 -0.00 0.12 0.11 0.13 -0.03 -0.20 0.16 -0.20 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.03 0.04 0.01 0.04 -0.15 0.03 0.17 0.00 0.01 -0.04 -0.02 0.24 0.04 -0.06 0.01 0.49 -0.00 -0.36 0.04 0.13 -0.02 -0.00 -0.05 0.01 -0.14 0.49 -0.19 -0.06 -0.03 0.42 0.01 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.04 0.02 -0.09 0.00 0.17 0.16 0.05 -0.33 -0.01 0.42 0.01 0.01 -0.00 0.01 -0.14 -0.19 -0.12 0.01 0.10 0.22 -0.20 0.14 -0.19 0.02 -0.01 0.01 -0.02 -0.22 -0.26 -0.17 0.05 0.30 -0.27 0.32 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.04 0.34 0.45 0.37 -0.18 0.23 -0.42 0.10 -0.09 -0.02 0.01 0.02 0.16 0.14 0.07 -0.02 -0.06 -0.21 0.16 -0.10 0.16 0.01 0.02 0.00 0.01 -0.16 0.08 -0.16 -0.01 0.09 0.05 0.13 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.04 0.00 0.09 0.07 0.02 -0.09 -0.04 0.14 -0.01 0.01 -0.03 -0.02 0.32 0.14 -0.00 0.01 0.41 -0.15 -0.24 -0.04 0.28 0.02 0.01 0.05 0.00 0.26 -0.40 0.29 0.04 -0.11 -0.34 -0.21 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 0.01 -0.06 -0.12 -0.08 0.10 -0.06 0.07 -0.03 0.13 0.07 -0.09 -0.08 -0.09 0.09 -0.09 0.11 -0.04 0.34 -0.38 0.13 0.06 -0.33 0.21 0.36 -0.07 -0.08 -0.01 -0.28 0.19 0.38 -0.15 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.00 0.04 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.11 -0.07 0.16 -0.04 -0.03 -0.09 -0.05 0.06 0.02 0.13 -0.10 0.12 -0.05 -0.01 -0.08 -0.04 0.06 -0.09 -0.08 0.09 -0.16 -0.35 0.31 -0.40 -0.07 0.19 -0.20 -0.30 0.27 -0.41 -0.03 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.18 -0.10 0.21 -0.13 0.01 -0.27 0.31 -0.12 0.08 -0.21 0.12 -0.19 0.10 0.00 0.17 -0.19 0.07 0.34 -0.37 0.13 -0.16 -0.09 0.13 -0.10 -0.17 0.15 0.23 0.03 -0.10 0.19 0.10 -0.15 -0.02 -0.03 -0.01 0.02 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.30 0.46 0.07 0.47 0.26 0.14 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.39 -0.16 -0.11 -0.21 -0.38 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.00 -0.06 -0.01 -0.02 0.16 0.20 -0.20 -0.25 -0.08 0.14 0.10 0.06 -0.08 -0.16 -0.17 0.17 0.28 0.06 -0.14 -0.12 -0.07 0.09 0.12 0.07 -0.09 0.02 -0.36 0.25 0.29 -0.07 -0.05 0.00 0.23 -0.16 -0.39 0.12 0.07 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.03 0.03 -0.01 -0.02 0.03 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.02 -0.02 0.02 -0.31 -0.47 -0.07 0.48 0.26 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.36 -0.17 -0.10 0.20 0.35 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.05 -0.00 0.04 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.20 0.77 0.04 -0.02 -0.00 -0.01 -0.15 -0.57 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.01 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.75 0.13 0.26 -0.00 -0.02 -0.00 -0.55 -0.10 -0.19 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.01 0.52 -0.51 0.34 0.05 0.27 0.09 0.04 0.00 -0.29 0.00 -0.01 0.02 -0.11 0.24 -0.23 0.11 -0.00 0.00 -0.04 -0.11 -0.03 0.00 -0.01 0.00 0.06 -0.01 -0.00 -0.05 0.16 -0.06 -0.02 -0.01 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.12 0.11 -0.08 -0.01 -0.06 -0.02 -0.01 -0.00 0.06 0.01 -0.02 0.04 -0.22 0.49 -0.47 0.22 -0.01 0.01 -0.07 -0.22 -0.07 -0.00 0.04 -0.00 -0.17 0.02 0.01 0.15 -0.47 0.18 0.04 0.02 -0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.23 0.21 -0.14 -0.02 -0.11 -0.04 -0.01 -0.00 0.11 0.00 -0.01 0.03 -0.14 0.31 -0.30 0.13 -0.00 0.00 -0.04 -0.13 -0.04 0.00 -0.05 0.00 0.21 -0.02 -0.01 -0.19 0.64 -0.24 -0.06 -0.02 0.23 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.05 0.29 -0.26 0.17 -0.14 -0.59 -0.24 -0.10 0.03 0.61 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.03 -0.07 0.49 -0.02 -0.05 0.10 -0.35 0.12 -0.20 -0.02 0.75 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.03 -0.08 -0.00 -0.12 0.25 -0.26 -0.50 -0.02 0.01 0.25 0.68 0.26 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.08 0.01 -0.02 -0.01 0.15 0.63 0.23 -0.11 0.01 0.71 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.00 0.03 -0.06 -0.03 -0.01 0.00 -0.04 0.03 0.63 0.00 -0.01 0.13 0.38 0.14 0.05 -0.00 -0.03 -0.54 0.03 0.04 -0.00 0.03 -0.02 -0.09 -0.02 0.34 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.01 0.00 -0.03 0.02 0.53 -0.00 -0.01 0.11 0.32 0.12 -0.06 0.00 0.04 0.63 -0.04 -0.04 0.00 -0.04 0.02 0.10 0.02 -0.40 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.08 0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.05 -0.03 0.00 -0.13 0.83 -0.52 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 0.00 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.06 -0.04 0.04 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.66 0.40 -0.50 -0.09 0.03 0.01 0.06 -0.24 0.14 -0.22 0.11 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 0.01 0.02 -0.05 0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 0.09 -0.12 0.67 -0.26 -0.07 -0.15 0.53 -0.31 -0.15 0.07 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.07 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.16 0.10 -0.12 0.26 -0.10 -0.03 0.03 -0.13 0.08 0.82 -0.40 -0.02 0.00 -0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.01 0.01 -0.05 0.03 -0.02 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.16 0.09 -0.12 -0.58 0.22 0.06 -0.16 0.59 -0.34 0.23 -0.11 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 6 6 6 7 1 1 1 1 1 6 6 5 53 6 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 6 7 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 7 1 1 1 1 1 6 6 5 53 6 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 6 7 7 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 11.00931 126.90040 12.00000 14.00307 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 14.00307 14.00307 378.03463 0.99696 -0.07608 0.01654 0.07784 0.96872 -0.23565 0.0019 0.23622 0.9717 asymmetric 1 0.01161 0.00944 0.00835 0.24191 0.19672 0.17395 672511.7 26.68 35.98 46.02 59.81 73.54 80.60 89.58 97.59 116.49 129.08 147.55 160.10 211.64 226.54 236.68 275.10 301.46 304.23 330.09 363.60 422.44 516.84 531.51 562.57 567.16 593.44 650.62 678.39 689.33 769.83 850.73 926.39 957.55 977.53 999.39 1031.43 1109.74 1126.37 1160.63 1178.98 1179.47 1311.98 1330.69 1334.72 1389.28 1440.48 1453.39 1458.37 1466.56 1481.92 1511.19 1523.98 1530.73 1559.27 1573.30 1618.72 1676.46 1687.19 1690.76 1773.68 1804.12 1877.14 1877.86 1933.98 1976.46 1999.42 2006.13 2024.12 2077.26 2088.57 2096.69 2116.20 2120.28 2128.23 2174.20 2205.12 2399.69 2429.99 2473.51 2493.77 3468.28 3469.78 4282.71 4287.90 4296.77 4410.50 4437.67 4440.03 4488.36 4524.46 4526.39 4548.49 4645.43 4670.13 4678.77 4685.35 0.256146 0.278177 0.279121 0.199286 -1099.067895 -1099.045864 -1099.044920 -1099.124755 174.558 75.439 168.027 0.000 0.000 1.377 0.889 2.981 43.682 0.889 2.981 34.917 172.781 69.477 88.051 1 0.593 1.986 6.785 2 0.593 1.985 6.191 3 0.594 1.983 5.702 4 0.594 1.981 5.183 5 0.595 1.977 4.774 6 0.596 1.975 4.593 7 0.597 1.972 4.384 8 0.598 1.970 4.215 9 0.600 1.962 3.867 10 0.602 1.956 3.666 11 0.605 1.947 3.405 12 0.607 1.940 3.247 13 0.617 1.906 2.709 14 0.621 1.894 2.580 15 0.623 1.886 2.497 16 0.634 1.852 2.216 17 0.642 1.826 2.048 18 0.643 1.823 2.031 19 0.652 1.796 1.883 20 0.664 1.758 1.712 21 0.688 1.686 1.453 22 0.734 1.556 1.125 23 0.742 1.535 1.082 24 0.759 1.489 0.996 25 0.761 1.483 0.984 26 0.776 1.443 0.918 27 0.811 1.356 0.789 28 0.828 1.313 0.733 29 0.836 1.296 0.712 30 0.890 1.172 0.576 31 0.949 1.050 0.465 0.216294e-91 -91.664955 -211.066358 0.142564e+27 26.154011 60.221836 0.258658e+11 10.412727 23.976189 0.200000e+01 0.301030 0.693147 0.288902e+09 8.460751 19.481600 0.953901e+07 6.979503 16.070900 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0884 -5.5632 4.2691 11.4793 -152.5055 -143.4745 -131.3245 -3.9021 -15.5990 -16.1513 -10.0706 -1.0397 11.1103 -3.9021 -15.5990 -16.1513 -168.7456 -176.1219 -78.2366 -57.2403 -63.3421 -56.3146 -32.0459 -56.0040 -6.6036 8.0010 -5340.7425 -3307.9158 -1839.6934 -155.2101 -407.0748 -212.3058 -69.8405 -132.7289 38.9345 -1358.5093 -1106.4936 -721.3259 -72.9263 -89.1885 30.4191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1099.3240409 0.754638 0. 0.750017 3.033E-9 7.2E-6 0.2561462 0.2781766 -1099.0458643 -1099.0449201 -1099.1247553 -0.9476623,18.2801946,-17.3325323,4.2636486,3.5993338,-0.8255838 C01 [X(C13H14B1I1N5)] 2.1955688 3.1248765 -2.4107189 0.0818541 -0.1045062 0.0211092 0.3666391 0.2075518 -0.1365923 -0.1336712 -0.0393678 0.0855874 -0.3594746 -0.0734677 0.0860434 -0.2798884 0.0269061 0.0357796 0.1533282 -0.0142599 -0.1121539 0.2741772 -0.0568164 -0.0555392 -0.0600227 0.2344622 -0.0758717 -0.052125 -0.0681409 0.023054 0.0655 -0.0679372 -0.0020822 0.1760784 -0.4741232 0.0816092 -0.0858698 0.1379405 -0.0941239 0.0356508 0.4104401 -0.1221758 -0.0795337 0.1840629 -0.0269857 0.0190761 -0.1527208 0.0976111 -0.3007453 -0.2578252 0.1213286 -0.2525556 -0.606621 0.1952985 0.1226669 0.2213324 -0.3004584 0.075439 -0.0382941 0.0208869 -0.0334808 0.0377751 0.030659 0.0185363 0.0320968 0.0947878 0.1270357 0.0144352 -0.019099 0.0049286 0.1583824 -0.0422785 -0.0130794 -0.040172 0.1385299 0.0659894 0.0338113 0.0054621 0.0292726 0.0455998 0.0180356 0.0079178 0.0182198 0.1209933 0.0307074 -0.0005959 0.0152497 -0.0067056 0.1229854 0.0032768 0.0179381 0.0028589 0.1061719 0.2817648 -0.159152 -0.0208748 -0.1626538 0.2708919 -0.0219812 -0.0147665 -0.0243608 0.1011988 0.5723634 -0.1310991 -0.3963121 -0.1234901 0.3206154 0.199834 -0.2239488 -0.05943 0.2717633 0.4908299 -0.1479026 0.3071677 -0.1588101 0.3889977 -0.2454205 -0.0284395 -0.1935536 0.2640545 0.8697962 0.3465974 -0.1249819 0.3423227 1.1751447 -0.1301166 -0.0238863 -0.0730279 1.2671343 -0.2528008 -0.1062848 -0.0663819 -0.1031465 -0.3423299 -0.1079625 -0.0931947 -0.1489386 -0.5845085 -0.037844 0.2547119 -0.0146656 0.2625667 -0.098647 -0.0233969 0.0005583 -0.0225029 0.1862772 -0.755496 0.0974917 0.0455715 0.0756226 -0.6538116 0.0574272 0.0180799 0.2140025 -0.5182426 -0.7785297 0.0198116 0.1152084 0.0717677 -0.6365125 0.0371771 0.2329629 0.095378 -0.5345248 0.0331756 -0.0908947 0.0250843 -0.0074077 0.0747551 -0.0165522 -0.0091905 0.0305384 -0.0017602 -0.110891 0.0484949 0.0788927 0.1269602 -0.0257486 -0.0269024 0.0507181 0.0115721 0.0428997 0.0300154 0.0204393 -0.0859235 -0.0259525 0.0415144 0.0660548 -0.0509553 0.0746357 -0.0999567 0.0470097 -0.0618828 -0.0101966 -0.0981032 -0.0923274 -0.0456909 -0.0207942 -0.0962227 0.0067949 -0.0153544 -0.0409589 0.0447405 -0.1040102 0.0330399 -0.0224214 0.0154507 0.027395 -0.0384124 -0.0247326 0.1080998 0.0141482 0.0455287 -0.1274471 -0.0550334 -0.0219018 -0.0283296 0.0580527 -0.0048956 -0.0598737 0.0233615 -0.0765105 0.0798721 0.0304707 0.0610515 0.0001585 0.0201371 0.0651028 -0.027829 -0.0656712 0.0028442 0.0341951 0.0690444 -0.0811303 0.0378844 -0.0878632 0.0069623 -0.0731356 0.0059507 -0.0431041 0.0716108 0.0654461 0.0383717 -0.0148568 -0.035298 0.0131568 -0.0354692 0.0660491 -0.0634555 0.070733 0.0101572 0.0623429 0.0079728 -0.0068005 -0.0271656 0.1007021 -0.0589838 0.115279 -0.0513092 0.0599773 -0.0157575 0.0124768 -0.0068721 0.0412147 -0.0660384 -0.0367561 -0.0894491 -0.0827159 -0.0887524 -0.025779 -0.0340252 0.0060799 0.0307779 0.1287855 -0.0783851 0.0730079 0.0204499 0.1383398 0.0236174 0.0627873 0.0207355 -0.0705528 0.0439096 0.1606869 0.0984387 0.0924258 -0.0046092 0.0477099 0.0440411 0.01923 -0.2512991 -0.0177971 -0.0036807 -0.0140692 -0.2448968 -0.00691 -0.0016647 -0.0077785 -0.2551528 -0.2487419 -0.0099696 0.0047677 -0.0089077 -0.2554813 -0.0211094 0.0058278 -0.0136027 -0.2549653 195.7498876|1.1174193|194.1281735|-20.1750669|-22.776119|222.4794275 0.000000805 -0.000001891 0.000000893 0.000000087 -0.000000280 -0.000000816 -0.000001457 0.000001647 -0.000000291 -0.000001177 -0.000003390 0.000000955 -0.000009079 -0.000005026 0.000001396 -0.000005114 -0.000002613 -0.000010344 -0.000000585 0.000000121 -0.000000283 0.000000009 -0.000001219 0.000000774 -0.000000272 0.000000078 0.000000263 -0.000000079 0.000002052 -0.000000494 0.000010435 0.000012744 0.000002459 0.000006901 -0.000022273 0.000028901 -0.000018710 0.000003795 0.000033358 0.000004855 0.000016116 0.000006168 0.000001093 -0.000002331 -0.000011187 -0.000005465 -0.000000958 -0.000006530 0.000007587 -0.000003054 -0.000020677 -0.000000139 0.000009189 -0.000021121 0.000007542 -0.000002747 0.000000811 -0.000001259 -0.000000683 -0.000000164 -0.000000128 0.000001234 0.000000447 -0.000000933 0.000000323 -0.000000431 0.000001390 -0.000003566 -0.000000946 0.000001644 0.000001098 0.000000864 0.000000298 0.000001230 -0.000001058 0.000000468 0.000000507 0.000000111 -0.000002368 -0.000003615 0.000006143 0.000001505 0.000001081 -0.000000823 0.000002057 0.000003080 -0.000002209 -0.000000800 0.000002006 0.000000314 -0.000004010 0.000002668 -0.000006362 0.000005355 -0.000001843 -0.000005329 -0.000000050 -0.000001354 0.000002901 -0.000000406 -0.000002127 0.000002310 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8824,2.5646,.0331;-.2342,3.6823,-.4633;1.1263,3.6005,-.7567;1.7968,2.3989,-.5408;1.0936,1.3147,-.042;-.2188,1.4114,.234;1.6588,4.4682,-1.1513;-1.9427,2.5484,.2902;-.7965,4.6035,-.616;2.8594,2.2855,-.7552;1.5692,.3445,.1463;-2.0374,-.0759,2.691;-.7511,-.8839,2.6897;-1.0018,.1483,.7509;-1.7307,-1.024,-1.025;3.241,-1.2221,.1131;-.1048,-.7416,1.6035;-2.1924,.5675,1.6048;4.2699,-.519,-.7142;5.1387,-1.1751,-.9308;3.8679,-.2099,-1.694;4.6756,.3692,-.2014;2.3465,-2.221,-.547;2.8518,-3.2026,-.6598;1.4341,-2.392,.045;2.045,-1.9022,-1.5579;3.4323,-1.3072,1.5928;2.4762,-1.496,2.1049;4.1148,-2.1383,1.8666;3.8759,-.3867,2.0059;-.3029,-1.6872,3.8054;-2.948,-.025,3.8134;.0462,-2.3165,4.7103;-3.6548,.0072,4.7276; Gaussian 16 22-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C13H14BIN5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.8824,2.5646,.0331;-.2342,3.6823,-.4633;1.1263,3.6005,-.7567;1.7968,2.3989,-.5408;1.0936,1.3147,-.042;-.2188,1.4114,.234;1.6588,4.4682,-1.1513;-1.9427,2.5484,.2902;-.7965,4.6035,-.616;2.8594,2.2855,-.7552;1.5692,.3445,.1463;-2.0374,-.0759,2.691;-.7511,-.8839,2.6897;-1.0018,.1483,.7509;-1.7307,-1.024,-1.025;3.241,-1.2221,.1131;-.1048,-.7416,1.6035;-2.1924,.5675,1.6048;4.2699,-.519,-.7142;5.1387,-1.1751,-.9308;3.8679,-.2099,-1.694;4.6756,.3692,-.2014;2.3465,-2.221,-.547;2.8518,-3.2026,-.6598;1.4341,-2.392,.045;2.045,-1.9022,-1.5579;3.4323,-1.3072,1.5928;2.4762,-1.496,2.1049;4.1148,-2.1383,1.8666;3.8759,-.3867,2.0059;-.3029,-1.6872,3.8054;-2.948,-.025,3.8134;.0462,-2.3165,4.7103;-3.6548,.0072,4.7276; chk=2_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 12 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 0 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 953 A 835 A 835 1316 953 79 78 1659.1163147073 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0283470193 0.000000 1.384175 0.000000 2.394190 1.394240 0.000000 2.744978 2.403760 1.392827 0.000000 2.339384 2.747097 2.395233 1.385231 0.000000 1.345633 2.375663 2.753784 2.374447 1.344578 0.000000 3.388836 2.162027 1.091783 2.161837 3.390374 3.845565 0.000000 1.091151 2.184631 3.409143 3.833638 3.294217 2.065921 4.328330 0.000000 2.141438 1.089941 2.173245 3.404516 3.836446 3.353480 2.516602 2.521589 0.000000 3.834154 3.406905 2.175532 1.089982 2.137572 3.349307 2.522411 4.921651 4.331074 0.000000 3.309378 3.842503 3.407793 2.178153 1.096708 2.083916 4.323896 4.148668 4.931143 2.498907 0.000000 3.920531 5.227375 5.950824 5.591989 4.382491 3.399454 7.005275 3.558038 5.862833 6.436742 4.433989 0.000000 4.355083 5.573054 5.959240 5.263515 3.962150 3.403241 7.014652 4.354095 6.406324 5.911696 3.655396 1.519051 0.000000 2.523479 3.814818 4.326630 3.816497 2.525814 1.573407 5.418328 2.618796 4.664668 4.663119 2.648406 2.210588 2.210692 0.000000 3.836292 4.970364 5.442523 4.939022 3.796392 3.130814 6.455115 3.812695 5.719102 5.665202 3.759559 3.847275 3.844286 2.249353 0.000000 5.598889 6.038396 5.337190 3.952816 3.327180 4.349644 6.039918 6.412372 7.125273 3.633489 2.291313 5.985062 4.763410 4.503961 5.104144 0.000000 3.741890 4.884627 5.093169 4.251678 2.893428 2.554166 6.151487 3.990845 5.828765 4.849038 2.470918 2.315374 1.271948 1.524266 3.103615 3.694089 0.000000 2.859138 4.220638 5.078413 4.885841 3.750768 2.546867 6.135406 2.390481 4.813487 5.834580 4.040671 1.271937 2.315402 1.523977 3.108352 5.911836 2.464161 0.000000 6.050856 6.164465 5.182071 3.828882 3.728618 4.977255 5.646267 7.000986 7.205344 3.139413 2.963028 7.181471 6.076980 5.511976 6.029805 1.495755 4.955672 6.951217 0.000000 7.153183 7.258182 6.239861 4.908572 4.832326 6.062073 6.633611 8.093299 8.289584 4.147459 4.026213 8.113075 6.919691 6.502656 6.871690 2.166349 5.839884 7.950535 1.110072 0.000000 5.765946 5.787171 4.786854 3.524947 3.570708 4.800663 5.201820 6.731159 6.788738 2.850442 2.996290 7.356534 6.403579 5.460716 5.696917 2.163978 5.190183 6.943614 1.103168 1.768854 0.000000 5.980495 5.928890 4.831887 3.538731 3.708076 5.022995 5.177359 6.985183 6.931438 2.697658 3.125869 7.323167 6.275157 5.760911 6.607570 2.165415 5.229095 7.104330 1.102897 1.769544 1.793122 0.000000 5.802047 6.443277 5.951682 4.652471 3.784875 4.514877 6.751485 6.468757 7.513702 4.540298 2.768835 5.856977 4.675335 4.302166 4.276069 1.494524 3.580720 5.745195 2.573736 3.006234 2.770326 3.500426 0.000000 6.905460 7.547503 7.019230 5.701270 4.886587 5.613923 7.778554 7.547470 8.616672 5.488911 3.857071 6.701382 5.438416 5.298004 5.087207 2.161310 4.463214 6.692273 3.035729 3.068191 3.325413 4.036559 1.109845 0.000000 5.471163 6.319690 6.053704 4.840160 3.723235 4.151242 6.967270 5.989151 7.372121 4.954812 2.741694 4.941335 3.747519 3.589510 3.609996 2.153657 2.742387 4.933860 3.482252 4.019558 3.702536 4.265209 1.100956 1.778716 0.000000 5.572579 6.130286 5.636173 4.426755 3.681261 4.394935 6.395049 6.255036 7.161372 4.341026 2.859827 6.168848 5.186273 4.337984 3.912943 2.164564 3.995372 5.835921 2.752352 3.239284 2.491121 3.730904 1.102054 1.774473 1.783891 0.000000 6.003284 6.524225 5.909556 4.578436 3.874990 4.750431 6.635488 6.741834 7.595837 4.329944 2.879482 5.713084 4.345410 4.742101 5.795617 1.494454 3.581961 5.928871 2.577805 3.049240 3.492339 2.752320 2.567574 3.000566 2.750487 3.493655 0.000000 5.662259 6.384145 5.998815 4.757301 3.797428 4.383603 6.844163 6.259174 7.437591 4.756772 2.836631 4.767922 3.336476 4.078386 5.264710 2.151114 2.735318 5.128780 3.481253 4.050574 4.245245 3.692614 2.752207 3.270567 2.476278 3.710408 1.100876 0.000000 7.102821 7.630271 6.981825 5.635109 4.969142 5.834766 7.667082 7.819375 8.702558 5.293307 3.950123 6.540815 5.091889 5.714172 6.616072 2.162797 4.452443 6.868061 3.050667 3.130721 4.056702 3.298241 2.993134 3.018287 3.250953 4.008360 1.109721 1.775980 0.000000 5.936669 6.288674 5.575883 4.309115 3.850941 4.810337 6.201100 6.739082 7.321757 3.974658 3.051884 5.961013 4.703607 5.064893 6.405248 2.164231 4.016702 6.156009 2.751698 3.292500 3.704109 2.466426 3.495853 4.010466 3.718744 4.283731 1.102180 1.788752 1.773235 0.000000 5.713467 6.859918 7.128533 6.324143 5.075811 4.728963 8.142855 5.743317 7.704887 6.825114 4.584997 2.616599 1.445982 3.631411 5.080448 5.138977 2.404535 3.673757 6.534687 7.232221 7.058415 6.713365 5.123207 5.673298 4.201735 5.858666 4.357951 3.263735 4.845469 4.732070 0.000000 5.026221 6.276843 7.115509 6.880937 5.743978 4.724811 8.127678 4.477213 6.758040 7.741889 5.830075 1.446217 2.612844 3.632703 5.088194 7.309534 3.671688 2.408268 8.534697 9.445892 8.764808 8.625177 7.201857 7.984022 6.245506 7.570008 6.876266 5.874123 7.624897 7.068540 3.124041 0.000000 6.823664 7.926509 8.128047 7.271382 6.071721 5.831262 9.109855 6.867244 8.772944 7.678785 5.498235 3.665889 2.601997 4.780106 6.141745 5.704286 3.486392 4.792945 7.106018 7.684925 7.749664 7.264225 5.739260 6.123240 4.867961 6.592195 4.711996 3.655984 4.967077 5.069958 1.156117 3.875622 0.000000 6.021977 7.221630 8.114717 7.949581 6.856070 5.828405 9.093707 5.392486 7.605878 8.814017 6.956495 2.602043 3.657698 4.782514 6.152887 8.387918 4.787864 3.493467 9.627596 10.523349 9.893165 9.686170 8.294664 9.036766 7.319837 8.697210 7.860098 6.835777 8.553063 8.017155 3.867394 1.156021 4.370016 0.000000 C13H14BIN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.88807 AuxInfo=1/0/N:3,2,4,1,5,31,32,13,12,14,15,33,34,17,18,6;19,23,27,16/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2;4.3/rA:34nC3C3C3C3C3NHHHHHC3C3B4IC3N2N2CHHHCHHHCHHHC2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;;s13s14;s12s14;s16;s19;s19;s19;s16;s23;s23;s23;s16;s27;s27;s27;s13;s12;s31;s32;/rC:-.1607,-2.2344,1.733;-1.1274,-2.8561,2.5044;-2.4001,-2.2916,2.578;-2.6642,-1.1177,1.8763;-1.6556,-.5422,1.1211;-.4344,-1.1014,1.0606;-3.1797,-2.7648,3.1782;.8581,-2.6104,1.6268;-.878,-3.7728,3.0386;-3.6431,-.6391,1.9019;-1.807,.3803,.5477;2.6193,.3712,.8095;1.6712,1.4997,.4419;.6758,-.453,.1535;.4815,-1.2838,-1.9277;-2.982,2.1236,-.3637;.5257,1.063,.1028;2.0643,-.7678,.6972;-4.3836,1.727,-.0241;-5.1254,2.4157,-.4798;-4.6285,.7199,-.4019;-4.568,1.7522,1.063;-2.4576,1.8157,-1.7289;-2.7955,2.5693,-2.4703;-1.3567,1.8176,-1.7432;-2.8038,.8352,-2.0939;-2.3233,3.2104,.4227;-1.2272,3.1493,.3405;-2.6192,4.2144,.0541;-2.5979,3.1735,1.4895;2.0229,2.9008,.5062;3.9751,.5832,1.2657;2.3167,4.0169,.5732;5.052,.7793,1.6376; 0.2419111 0.1967186 0.1739515 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 938 938 938 938 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1099.79071067289 -1099.99336023533 -0.202649562444 -1100.20291011408 -0.209549878749 -1100.20315706400 -0.000246949916 -1100.20322712532 -0.000070061324 -1100.20325166677 -0.000024541446 -1100.20325275880 -0.000001092029 -1100.20325289239 -0.000000133595 -1100.20325293027 -0.000000037878 -1100.20325293532 -0.000000005051 -1100.20325293663 -0.000000001306 -1100.20325293684 -0.000000000216 -1100.20325293688 -0.000000000039 -1100.20325294 13 0.7549 9.116619663599e+02 -5.812998164171e+03 2.142044977187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571027282 LenY= 1570118120 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B I C N N C H H H C H H H C H H H C C N N 13 13 13 13 13 14 1 1 1 1 1 13 13 11 127 13 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 14 14 0.00124 -0.00012 0.00048 -0.00036 0.02996 0.00283 0.00003 0.00006 0.00003 0.00012 -0.00205 0.00000 0.00003 0.00022 0.00000 0.09255 -0.00006 -0.00003 -0.02548 0.02680 0.00673 0.00510 -0.02432 0.02661 0.00664 0.00523 -0.02474 0.00708 0.02686 0.00493 -0.00001 -0.00001 0.00003 0.00000 1.39365 -0.13165 0.54222 -0.39942 33.67721 0.91299 0.12070 0.28129 0.11506 0.52986 -9.16962 0.00495 0.03088 0.31236 0.00074 104.04909 -0.01992 -0.00965 -28.64224 119.77572 30.07350 22.78337 -27.33482 118.95312 29.68155 23.37466 -27.81570 31.65674 120.07205 22.03173 -0.01649 -0.01352 0.01080 0.00047 0.49729 -0.04698 0.19348 -0.14252 12.01687 0.32578 0.04307 0.10037 0.04106 0.18907 -3.27195 0.00177 0.01102 0.11146 0.00026 37.12730 -0.00711 -0.00344 -10.22026 42.73896 10.73097 8.12967 -9.75374 42.44543 10.59111 8.34066 -9.92533 11.29591 42.84469 7.86147 -0.00588 -0.00482 0.00385 0.00017 0.46487 -0.04391 0.18086 -0.13323 11.23351 0.30454 0.04026 0.09383 0.03838 0.17674 -3.05866 0.00165 0.01030 0.10419 0.00025 34.70704 -0.00664 -0.00322 -9.55402 39.95288 10.03144 7.59972 -9.11792 39.67849 9.90070 7.79695 -9.27832 10.55955 40.05173 7.34899 -0.00550 -0.00451 0.00360 0.00016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001087 0.000026 -0.001593 -0.001292 -0.018779 0.002805 -0.000657 0.000195 -0.000258 -0.002175 -0.007723 0.001152 0.002524 0.002112 0.000393 -0.216368 0.005365 0.001013 0.020451 0.013656 0.008371 0.006957 -0.009110 -0.007317 0.004045 -0.007939 -0.008050 0.006645 -0.006702 -0.007488 0.001893 0.000679 0.001485 0.000426 0.001450 0.000957 0.001482 0.002480 0.021386 0.001457 0.000624 0.000336 0.000418 0.001773 0.019540 -0.000603 -0.001275 -0.000349 0.000354 0.403777 -0.002185 -0.000189 -0.009541 -0.006364 -0.000252 -0.007144 -0.009059 -0.005584 -0.007514 -0.001913 0.014775 -0.000791 0.012101 -0.000416 -0.000878 -0.000332 -0.000684 -0.000265 -0.000362 -0.000982 0.000111 -0.001187 -0.002608 -0.004262 0.000033 -0.000530 -0.000161 0.000402 -0.011817 -0.000549 -0.001249 -0.001763 -0.000747 -0.187409 -0.003180 -0.000823 -0.010910 -0.007293 -0.008119 0.000187 0.018169 0.012901 0.003469 0.009852 -0.006725 -0.005854 -0.005399 0.007904 -0.001015 -0.000346 -0.000801 -0.000161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.001576 -0.000931 -0.000083 -0.000038 -0.007599 -0.005805 0.000172 -0.000932 -0.000300 0.001819 -0.024979 -0.000500 -0.000365 -0.002098 -0.001544 -0.556024 -0.002038 -0.000917 0.001382 -0.001663 0.012345 0.001914 -0.002280 -0.000854 -0.001606 -0.001618 0.004861 0.011615 0.003691 0.001302 0.000527 -0.000206 0.000681 -0.000104 0.001184 -0.000260 0.000398 -0.001412 0.006428 0.000627 -0.000157 0.000320 0.000132 -0.001698 0.012811 0.000327 0.000527 0.000051 -0.000749 0.340473 0.000339 0.000245 -0.003002 0.000246 0.001449 -0.012560 -0.003911 -0.002653 -0.013362 -0.000688 0.004467 0.006365 0.002308 0.003724 0.000488 0.000242 0.000195 0.000136 -0.001455 -0.002048 -0.001271 -0.005455 -0.022789 -0.003831 -0.001033 -0.000414 -0.000518 -0.004473 -0.022352 -0.000109 -0.000149 -0.000334 0.000642 -0.579736 0.000079 -0.000107 -0.001340 -0.001553 -0.000206 -0.002318 -0.001912 -0.003466 0.001265 0.011259 0.008533 0.003624 0.004039 0.011711 0.000056 -0.000048 0.000102 -0.000033 0.8776 0.2172 -0.4274 0.233 0.5858 0.7763 -0.419 0.7808 -0.4634 -0.0021 -0.0011 0.0032 -0.276 -0.148 0.424 -0.098 -0.053 0.151 -0.092 -0.049 0.141 1 C 13 0.2833 0.5452 0.789 0.92 0.0778 -0.3841 -0.2708 0.8347 -0.4796 -0.0025 1.0E-4 0.0024 -0.334 0.007 0.327 -0.119 0.003 0.117 -0.111 0.002 0.109 2 C 13 0.9597 -0.0823 -0.2688 0.2718 0.516 0.8123 -0.0718 0.8526 -0.5176 -0.0017 -6.0E-4 0.0023 -0.228 -0.076 0.303 -0.081 -0.027 0.108 -0.076 -0.025 0.101 3 C 13 0.2742 0.5463 0.7914 0.9561 -0.2431 -0.1635 0.1031 0.8015 -0.589 -0.0054 -0.001 0.0065 -0.73 -0.14 0.87 -0.261 -0.05 0.31 -0.244 -0.047 0.29 4 C 13 0.9347 -0.0232 -0.3548 0.31 0.5415 0.7814 -0.174 0.8404 -0.5133 -0.021 -0.0158 0.0369 -2.822 -2.127 4.949 -1.007 -0.759 1.766 -0.941 -0.709 1.651 5 C 13 0.2889 0.5621 0.775 0.6591 0.4704 -0.5869 0.6944 -0.6803 0.2346 -0.0068 -0.0019 0.0087 -0.263 -0.073 0.336 -0.094 -0.026 0.12 -0.088 -0.024 0.112 6 N 14 0.2948 0.5497 0.7816 0.9491 -0.2633 -0.1728 0.1108 0.7928 -0.5994 -8.0E-4 -7.0E-4 0.0014 -0.401 -0.361 0.762 -0.143 -0.129 0.272 -0.134 -0.12 0.254 7 H 1 0.3712 0.6052 0.7042 0.6627 0.3586 -0.6575 -0.6505 0.7107 -0.2679 -7.0E-4 -6.0E-4 0.0013 -0.383 -0.335 0.718 -0.137 -0.12 0.256 -0.128 -0.112 0.239 8 H 1 0.2795 0.5498 0.7872 0.9157 0.0941 -0.3908 -0.2889 0.83 -0.4771 -5.0E-4 -3.0E-4 8.0E-4 -0.254 -0.184 0.438 -0.091 -0.066 0.156 -0.085 -0.061 0.146 9 H 1 0.17 0.6058 0.7772 0.9447 -0.3245 0.0464 0.2803 0.7264 -0.6275 -0.0035 -0.0029 0.0063 -1.844 -1.538 3.382 -0.658 -0.549 1.207 -0.615 -0.513 1.128 10 H 1 0.1201 0.5119 0.8506 0.8776 0.3457 -0.332 -0.464 0.7864 -0.4078 -0.0235 -0.0224 0.0459 -12.517 -11.956 24.473 -4.466 -4.266 8.733 -4.175 -3.988 8.163 11 H 1 0.2266 0.9608 0.1599 -0.2121 -0.1116 0.9709 0.9506 -0.2539 0.1785 -7.0E-4 -6.0E-4 0.0013 -0.099 -0.082 0.181 -0.035 -0.029 0.064 -0.033 -0.027 0.06 12 C 13 -0.033 0.6887 0.7243 0.1653 0.7185 -0.6757 0.9857 -0.0974 0.1375 -0.0014 -0.0012 0.0026 -0.19 -0.164 0.353 -0.068 -0.058 0.126 -0.063 -0.055 0.118 13 C 13 0.2467 0.4976 0.8316 0.4353 0.7097 -0.5539 0.8658 -0.4987 0.0415 -0.0019 -0.0014 0.0033 -0.334 -0.235 0.569 -0.119 -0.084 0.203 -0.111 -0.079 0.19 14 B 11 0.7245 0.5434 0.424 -0.111 -0.5151 0.8499 0.6803 -0.6628 -0.3129 -0.0012 -0.001 0.0022 -0.129 -0.112 0.241 -0.046 -0.04 0.086 -0.043 -0.037 0.08 15 I 127 0.8536 0.5201 0.0307 -0.2663 0.3849 0.8837 -0.4478 0.7625 -0.467 -0.5429 -0.5425 1.0855 -72.856 -72.802 145.658 -25.997 -25.977 51.974 -24.302 -24.284 48.586 16 C 13 -0.1011 -0.2673 0.9583 0.2249 0.9321 0.2838 0.9691 -0.2442 0.0341 -0.0032 -0.0027 0.0059 -0.125 -0.102 0.227 -0.045 -0.037 0.081 -0.042 -0.034 0.076 17 N 14 -0.1591 -0.0606 0.9854 0.4577 0.8799 0.128 0.8748 -0.4713 0.1123 -9.0E-4 -7.0E-4 0.0015 -0.033 -0.026 0.059 -0.012 -0.009 0.021 -0.011 -0.009 0.02 18 N 14 0.0614 0.4742 0.8783 -0.0891 0.879 -0.4684 0.9941 0.0495 -0.0962 -0.0118 -0.009 0.0208 -1.589 -1.203 2.793 -0.567 -0.429 0.996 -0.53 -0.401 0.931 19 C 13 0.037 0.6102 0.7914 0.077 0.7878 -0.6111 0.9963 -0.0835 0.0178 -0.0085 -0.0053 0.0138 -4.524 -2.839 7.363 -1.614 -1.013 2.627 -1.509 -0.947 2.456 20 H 1 -0.5004 0.6671 0.5519 0.2905 -0.4711 0.8329 0.8156 0.5771 0.042 -0.0097 -0.0075 0.0172 -5.166 -4.0 9.167 -1.843 -1.427 3.271 -1.723 -1.334 3.058 21 H 1 0.5542 0.2966 0.7778 -0.2738 0.9473 -0.1662 0.7861 0.1208 -0.6062 -0.0096 -0.0073 0.0169 -5.147 -3.89 9.037 -1.837 -1.388 3.225 -1.717 -1.298 3.014 22 H 1 0.7299 0.6696 0.1373 -0.6703 0.7405 -0.0481 -0.1339 -0.0569 0.9894 -0.0119 -0.0069 0.0188 -1.602 -0.922 2.524 -0.572 -0.329 0.901 -0.534 -0.308 0.842 23 C 13 0.852 0.4894 0.1859 -0.5105 0.8554 0.0879 -0.116 -0.1698 0.9786 -0.0084 -0.0054 0.0138 -4.474 -2.897 7.372 -1.597 -1.034 2.63 -1.493 -0.966 2.459 24 H 1 0.7011 0.1111 0.7043 -0.0199 0.9904 -0.1364 0.7128 -0.0817 -0.6966 -0.0096 -0.0077 0.0173 -5.14 -4.085 9.224 -1.834 -1.458 3.291 -1.714 -1.363 3.077 25 H 1 0.5788 0.7133 -0.3952 0.8134 -0.4707 0.3417 -0.0578 0.5193 0.8527 -0.0095 -0.0073 0.0168 -5.049 -3.891 8.94 -1.802 -1.388 3.19 -1.684 -1.298 2.982 26 H 1 -0.6719 -0.1109 0.7323 0.7073 -0.3892 0.5901 0.2195 0.9145 0.3399 -0.0121 -0.007 0.0191 -1.626 -0.939 2.565 -0.58 -0.335 0.915 -0.542 -0.313 0.856 27 C 13 -0.6285 0.6438 0.4365 0.0499 -0.5267 0.8486 0.7762 0.5551 0.299 -0.0097 -0.0077 0.0174 -5.161 -4.124 9.286 -1.842 -1.472 3.313 -1.722 -1.376 3.097 28 H 1 0.8203 -0.0351 -0.5709 0.537 -0.2964 0.7898 0.197 0.9544 0.2243 -0.0085 -0.0053 0.0138 -4.517 -2.852 7.369 -1.612 -1.018 2.63 -1.507 -0.951 2.458 29 H 1 0.5971 0.6005 -0.5319 0.7871 -0.5665 0.244 0.1548 0.5644 0.8109 -0.0095 -0.0073 0.0168 -5.066 -3.879 8.946 -1.808 -1.384 3.192 -1.69 -1.294 2.984 30 H 1 -0.1947 0.2217 0.9555 -0.1342 0.9589 -0.2499 0.9716 0.1769 0.1569 -0.0011 -0.001 0.0021 -0.148 -0.13 0.277 -0.053 -0.046 0.099 -0.049 -0.043 0.093 31 C 13 -0.2057 0.0673 0.9763 0.1979 0.9799 -0.0258 0.9584 -0.1879 0.2149 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.05 0.104 -0.019 -0.018 0.037 -0.018 -0.017 0.035 32 C 13 -0.2071 0.8599 -0.4665 -0.2031 0.4287 0.8803 0.957 0.2771 0.0858 -9.0E-4 -8.0E-4 0.0017 -0.035 -0.031 0.066 -0.012 -0.011 0.023 -0.012 -0.01 0.022 33 N 14 PT8223.299S 2024-07-22T19:34:02.000 -14.55719 -14.45918 -14.45772 -14.45442 -14.45382 -10.39745 -10.39594 -10.39547 -10.39342 -10.37493 -10.36157 -10.35959 -10.34321 -10.34182 -10.30124 -10.29131 -10.27838 -10.27535 -6.93850 -6.91865 -4.95592 -4.94799 -4.94757 -1.99070 -1.98823 -1.98784 -1.98099 -1.98099 -1.14867 -1.09884 -1.02939 -1.02365 -0.99743 -0.97911 -0.93686 -0.91272 -0.84742 -0.80577 -0.79908 -0.79765 -0.78948 -0.77328 -0.75704 -0.71450 -0.67114 -0.64708 -0.63716 -0.63373 -0.61713 -0.59012 -0.58443 -0.56958 -0.55692 -0.54131 -0.53694 -0.53557 -0.53287 -0.51279 -0.49804 -0.48058 -0.47760 -0.47702 -0.47294 -0.47172 -0.46086 -0.45503 -0.45121 -0.44782 -0.43390 -0.43294 -0.43175 -0.41116 -0.39654 -0.39486 -0.37900 -0.37677 -0.33173 -0.32751 -0.26187 -0.05605 -0.04305 -0.01257 0.02340 0.07582 0.08428 0.08604 0.09574 0.10590 0.11250 0.12258 0.12867 0.13571 0.14018 0.14481 0.14881 0.15844 0.16435 0.16712 0.17036 0.17479 0.17768 0.17987 0.19069 0.19394 0.19748 0.20737 0.21153 0.21447 0.22186 0.22589 0.23013 0.23117 0.23367 0.23674 0.23906 0.24473 0.25154 0.25596 0.26363 0.27031 0.27236 0.27893 0.28302 0.29374 0.29722 0.29948 0.30324 0.31209 0.31496 0.31947 0.32588 0.33018 0.33738 0.33780 0.34595 0.35260 0.35602 0.36749 0.37336 0.37714 0.38120 0.38395 0.39047 0.39405 0.39599 0.39955 0.41126 0.41629 0.42701 0.43596 0.44139 0.44371 0.44641 0.45178 0.45390 0.45707 0.46027 0.46306 0.46671 0.47173 0.47273 0.48410 0.48908 0.49196 0.49323 0.49447 0.50469 0.50959 0.51389 0.51835 0.51972 0.52333 0.52555 0.52975 0.53730 0.54336 0.54632 0.55247 0.55588 0.56779 0.57525 0.57815 0.58519 0.58593 0.59390 0.60593 0.60927 0.61271 0.61777 0.62327 0.62749 0.62986 0.63574 0.64535 0.64972 0.65124 0.65566 0.66357 0.66496 0.66917 0.68011 0.68220 0.68320 0.68597 0.69494 0.70332 0.71086 0.71499 0.71923 0.73015 0.73817 0.74060 0.74698 0.75440 0.75864 0.76106 0.77163 0.77914 0.78542 0.79402 0.80039 0.80233 0.81127 0.81886 0.82474 0.83414 0.83806 0.84144 0.85092 0.85615 0.86121 0.87055 0.87581 0.88905 0.89117 0.89995 0.90842 0.91306 0.91485 0.92261 0.92899 0.93856 0.94571 0.95861 0.96673 0.97494 0.98087 0.98581 0.98755 0.99652 0.99796 1.00079 1.00406 1.00756 1.01658 1.02132 1.02824 1.03335 1.03825 1.04540 1.06094 1.06664 1.07391 1.08519 1.09409 1.09678 1.09910 1.10982 1.12208 1.13220 1.13496 1.14494 1.14747 1.15178 1.15907 1.17527 1.17965 1.18907 1.19823 1.20919 1.21322 1.22043 1.22374 1.22945 1.23535 1.23827 1.24459 1.24897 1.25694 1.25749 1.26184 1.27757 1.28149 1.28443 1.29588 1.29791 1.31119 1.31755 1.32020 1.32308 1.33798 1.34155 1.34529 1.35473 1.35665 1.35922 1.36265 1.36898 1.37811 1.38630 1.38776 1.39336 1.40177 1.40501 1.41072 1.41791 1.42707 1.43076 1.44130 1.44887 1.45512 1.45734 1.46479 1.46708 1.48316 1.48561 1.49387 1.49637 1.50403 1.51260 1.51533 1.52075 1.52926 1.53605 1.53865 1.55031 1.55577 1.56189 1.56484 1.57247 1.57714 1.58498 1.58889 1.59443 1.60065 1.60491 1.60889 1.62084 1.62553 1.63502 1.63853 1.64042 1.64643 1.66057 1.66346 1.67459 1.68175 1.68333 1.68907 1.69660 1.70386 1.71097 1.72009 1.72237 1.73005 1.73601 1.73993 1.74513 1.75674 1.76643 1.76814 1.77239 1.78280 1.79116 1.80093 1.80511 1.81495 1.83241 1.84916 1.86025 1.87564 1.88426 1.89458 1.90921 1.91747 1.95891 1.97970 1.98947 1.99684 2.01357 2.02211 2.03099 2.03480 2.04087 2.04100 2.05510 2.06825 2.07448 2.08477 2.09271 2.09495 2.10530 2.12792 2.13416 2.13646 2.17678 2.17723 2.20315 2.21593 2.22709 2.25634 2.26715 2.27573 2.29315 2.31446 2.32205 2.34587 2.35411 2.35596 2.36477 2.36569 2.37698 2.38370 2.39299 2.39806 2.40653 2.41497 2.43348 2.44390 2.44767 2.45589 2.46534 2.47627 2.50192 2.51392 2.52271 2.53982 2.55609 2.55814 2.57167 2.58827 2.59367 2.60833 2.61433 2.62376 2.63636 2.63858 2.64645 2.65131 2.66442 2.66639 2.67222 2.68027 2.69744 2.70343 2.70977 2.71401 2.72648 2.73403 2.73742 2.75613 2.75672 2.76199 2.77382 2.79788 2.80897 2.82337 2.83221 2.83500 2.83871 2.84808 2.85106 2.85623 2.86521 2.87177 2.88019 2.88717 2.89310 2.89705 2.89854 2.91661 2.92359 2.93009 2.94595 2.94948 2.95139 2.95858 2.96644 2.96844 2.99215 3.00429 3.00759 3.01043 3.01675 3.02068 3.02519 3.03028 3.03458 3.04286 3.05176 3.05559 3.06020 3.06439 3.06900 3.08038 3.08530 3.08840 3.11033 3.11409 3.12670 3.13026 3.13135 3.14202 3.14865 3.15093 3.15758 3.16266 3.16519 3.16892 3.17108 3.17739 3.18439 3.18518 3.19073 3.19589 3.20537 3.21263 3.22136 3.22561 3.23463 3.23737 3.24456 3.24861 3.25493 3.25809 3.26650 3.27544 3.28340 3.28968 3.29041 3.29818 3.31010 3.31695 3.31908 3.32769 3.33369 3.34324 3.34795 3.35342 3.35776 3.36413 3.38518 3.38849 3.39336 3.40108 3.40738 3.42524 3.42602 3.44003 3.44134 3.45283 3.45461 3.45783 3.47123 3.47493 3.48793 3.48947 3.49901 3.50224 3.50469 3.51145 3.51946 3.53359 3.53729 3.54153 3.54603 3.55565 3.56248 3.56896 3.57490 3.57836 3.58949 3.60419 3.61602 3.62315 3.62913 3.63786 3.64551 3.65335 3.65711 3.66942 3.67287 3.69525 3.70455 3.71508 3.72632 3.73579 3.75040 3.75990 3.78140 3.79065 3.79557 3.80468 3.81097 3.82291 3.84024 3.85155 3.85283 3.85574 3.86928 3.87083 3.88037 3.89546 3.91445 3.91729 3.93137 3.93913 3.94481 3.94871 3.96095 3.97680 3.98201 3.98379 3.99351 4.00734 4.01346 4.03005 4.03642 4.03958 4.04435 4.04608 4.04722 4.04864 4.05230 4.06144 4.06749 4.07922 4.09488 4.10088 4.10148 4.11291 4.11607 4.11972 4.12561 4.13727 4.14209 4.15609 4.16467 4.18578 4.18847 4.19945 4.20983 4.21846 4.23277 4.24692 4.25642 4.26090 4.26633 4.28326 4.29202 4.30108 4.30678 4.31502 4.32227 4.32545 4.33946 4.34719 4.38234 4.39181 4.40256 4.40453 4.40823 4.42341 4.42596 4.43708 4.46690 4.47627 4.48788 4.50156 4.50911 4.52307 4.52562 4.53759 4.54928 4.55193 4.57490 4.57835 4.59316 4.61134 4.61949 4.62475 4.63254 4.63735 4.64485 4.65263 4.66001 4.66700 4.67737 4.68969 4.69189 4.70370 4.71668 4.71877 4.72629 4.73985 4.75150 4.76610 4.77570 4.78951 4.80203 4.81122 4.81720 4.81933 4.83270 4.83322 4.85107 4.86014 4.90586 4.91725 4.92618 4.93084 4.94141 4.94596 4.98548 4.98952 4.99620 5.03247 5.04608 5.05726 5.05837 5.07831 5.07988 5.09424 5.10294 5.10361 5.11513 5.14589 5.15546 5.17410 5.19943 5.20386 5.21905 5.22209 5.22700 5.23358 5.24982 5.25900 5.26228 5.26695 5.26842 5.27456 5.28005 5.28744 5.29649 5.29933 5.30951 5.31124 5.32576 5.33168 5.34681 5.37809 5.38376 5.40130 5.41566 5.42582 5.43643 5.43998 5.45137 5.45999 5.46353 5.46938 5.47215 5.49076 5.50340 5.51128 5.55351 5.56794 5.56966 5.57579 5.59535 5.60984 5.62301 5.65226 5.70311 5.71163 5.72516 5.72699 5.74115 5.74769 5.75810 5.76039 5.77516 5.78201 5.78790 5.79708 5.80562 5.82568 5.83328 5.84262 5.86089 5.98602 6.01519 6.04641 6.07417 6.19867 6.21288 6.23448 6.26219 6.29149 6.37982 6.79379 15.47573 22.93006 23.02399 23.18483 23.20352 23.23176 23.24784 23.47027 23.49767 23.62757 23.63322 23.84154 23.87261 23.97059 32.17650 32.25002 32.47113 32.63447 33.00654 34.84674 34.85853 35.08062 43.09466 119.78890 -14.55718 -14.45918 -14.45771 -14.45442 -14.45382 -10.39742 -10.39594 -10.39547 -10.39284 -10.37491 -10.36159 -10.35962 -10.34321 -10.34182 -10.29205 -10.29005 -10.27908 -10.27605 -6.93850 -6.91864 -4.95592 -4.94799 -4.94756 -1.99070 -1.98823 -1.98784 -1.98099 -1.98098 -1.14844 -1.09883 -1.02939 -1.02365 -0.99742 -0.97909 -0.93632 -0.89388 -0.84740 -0.80543 -0.79871 -0.79501 -0.78673 -0.77322 -0.75702 -0.71398 -0.67111 -0.64661 -0.63512 -0.61888 -0.61193 -0.58844 -0.58429 -0.56946 -0.55655 -0.53729 -0.53159 -0.52803 -0.52204 -0.51110 -0.49685 -0.47802 -0.47686 -0.47296 -0.47259 -0.46478 -0.46088 -0.45395 -0.45109 -0.44744 -0.43189 -0.42815 -0.42758 -0.41089 -0.39650 -0.39468 -0.37899 -0.37662 -0.33173 -0.32736 -0.05600 -0.04295 -0.01230 0.01978 0.02362 0.07590 0.08446 0.08609 0.09575 0.10593 0.11250 0.12253 0.12904 0.13568 0.14024 0.14482 0.14897 0.15871 0.16467 0.16844 0.17162 0.17603 0.17888 0.18152 0.19171 0.19645 0.19878 0.20967 0.21285 0.21687 0.22280 0.22617 0.23045 0.23143 0.23398 0.23701 0.23993 0.24514 0.25242 0.25613 0.26376 0.27062 0.27284 0.28020 0.28335 0.29539 0.29749 0.30036 0.30329 0.31310 0.31618 0.31966 0.32620 0.33072 0.33735 0.33807 0.34721 0.35345 0.35652 0.36825 0.37409 0.37759 0.38542 0.39000 0.39540 0.39671 0.39819 0.40326 0.41338 0.41656 0.42861 0.43785 0.44225 0.44406 0.44790 0.45336 0.45582 0.45858 0.46173 0.46370 0.46945 0.47270 0.47377 0.48484 0.48986 0.49263 0.49488 0.49627 0.50565 0.51127 0.51568 0.52118 0.52173 0.52418 0.52592 0.53400 0.53860 0.54604 0.54863 0.55386 0.55706 0.57011 0.57559 0.58073 0.58618 0.58714 0.59654 0.60697 0.61052 0.61348 0.61872 0.62376 0.62845 0.63083 0.63706 0.64660 0.65002 0.65158 0.65657 0.66443 0.66647 0.67083 0.68127 0.68296 0.68424 0.68645 0.69558 0.70417 0.71173 0.71570 0.71953 0.73154 0.73901 0.74153 0.74790 0.75474 0.75942 0.76250 0.77218 0.77943 0.78579 0.79418 0.80112 0.80267 0.81172 0.81914 0.82544 0.83466 0.83874 0.84214 0.85172 0.85693 0.86186 0.87172 0.87674 0.88920 0.89147 0.90111 0.90992 0.91327 0.91560 0.92325 0.92975 0.93959 0.94808 0.95911 0.96716 0.97773 0.98327 0.98611 0.98803 0.99685 0.99817 1.00186 1.00634 1.00782 1.01767 1.02385 1.02906 1.03447 1.04036 1.04627 1.06175 1.06800 1.07643 1.08556 1.09454 1.09753 1.10082 1.11096 1.12256 1.13369 1.13595 1.14590 1.14838 1.15303 1.16084 1.17615 1.18104 1.19020 1.20049 1.21096 1.21632 1.22128 1.22808 1.23109 1.23653 1.24013 1.24606 1.25007 1.25871 1.25925 1.26337 1.28058 1.28257 1.28602 1.29739 1.29907 1.31163 1.31792 1.32186 1.32647 1.33966 1.34199 1.34736 1.35552 1.35805 1.36251 1.36540 1.37069 1.37948 1.38761 1.39012 1.39371 1.40374 1.40699 1.41276 1.41954 1.42780 1.43542 1.44229 1.44959 1.45553 1.45781 1.46586 1.46848 1.48451 1.48611 1.49558 1.49801 1.50475 1.51455 1.51619 1.52200 1.53001 1.53709 1.53949 1.55196 1.55658 1.56288 1.56607 1.57374 1.57832 1.58602 1.59046 1.59516 1.60145 1.60628 1.61075 1.62233 1.62687 1.63604 1.63984 1.64360 1.64698 1.66150 1.66386 1.67589 1.68223 1.68577 1.69062 1.69925 1.70456 1.71237 1.72149 1.72324 1.73141 1.73722 1.74251 1.74704 1.75733 1.76694 1.76986 1.77397 1.78362 1.79192 1.80187 1.80693 1.81833 1.83582 1.84948 1.86063 1.87842 1.88507 1.89551 1.90983 1.91780 1.95964 1.98124 1.98973 2.00179 2.01536 2.02362 2.03181 2.03591 2.04180 2.04215 2.05680 2.07110 2.07614 2.09050 2.09656 2.10140 2.11063 2.12848 2.13714 2.14129 2.17732 2.17862 2.20514 2.21799 2.22749 2.25684 2.26782 2.27593 2.29360 2.31518 2.32320 2.34852 2.35752 2.36022 2.36603 2.36849 2.37850 2.38597 2.39472 2.39950 2.40964 2.41996 2.43822 2.44753 2.45164 2.46075 2.46728 2.47765 2.50693 2.51527 2.52343 2.54057 2.55850 2.55915 2.57228 2.58864 2.59605 2.61214 2.61543 2.62652 2.63728 2.63901 2.64780 2.65346 2.66750 2.66999 2.67492 2.68253 2.70099 2.70462 2.71037 2.71418 2.72670 2.73487 2.74755 2.75674 2.75771 2.76354 2.77530 2.79830 2.80910 2.82510 2.83339 2.83654 2.84068 2.85032 2.85228 2.85805 2.86669 2.87275 2.88292 2.88819 2.89730 2.89916 2.90071 2.91882 2.92734 2.93129 2.94715 2.95032 2.95211 2.95988 2.96712 2.96888 2.99337 3.00738 3.01143 3.01229 3.01848 3.02342 3.02618 3.03126 3.03813 3.04615 3.05483 3.05661 3.06437 3.06935 3.07578 3.08366 3.08878 3.09028 3.11213 3.11563 3.12752 3.13103 3.13345 3.14497 3.15284 3.15810 3.15928 3.16329 3.16565 3.17117 3.17282 3.17870 3.18494 3.18646 3.19247 3.19662 3.20597 3.21447 3.22221 3.22822 3.23512 3.23910 3.24565 3.24972 3.25539 3.25862 3.26809 3.27580 3.28368 3.29013 3.29224 3.29849 3.31056 3.31742 3.31967 3.32842 3.33511 3.34780 3.35468 3.35613 3.36124 3.36653 3.38583 3.39296 3.39529 3.40624 3.40812 3.42601 3.42849 3.44212 3.44654 3.45663 3.45843 3.45969 3.47304 3.47988 3.48872 3.49304 3.50077 3.50415 3.50662 3.51499 3.52307 3.53425 3.54109 3.54271 3.54845 3.55902 3.56463 3.56989 3.57690 3.58065 3.59285 3.60551 3.61763 3.62425 3.63124 3.63861 3.64604 3.65689 3.66749 3.67524 3.67908 3.69882 3.70675 3.71561 3.73046 3.73900 3.75092 3.76032 3.78251 3.79323 3.79653 3.80629 3.81152 3.82676 3.84285 3.85276 3.85311 3.85633 3.87015 3.87294 3.88121 3.89809 3.91614 3.92039 3.93366 3.94313 3.94803 3.95616 3.96402 3.97992 3.98358 3.98943 3.99715 4.00890 4.01385 4.03242 4.03677 4.04122 4.04453 4.04710 4.04893 4.05177 4.05337 4.06270 4.07081 4.08220 4.09592 4.10287 4.10526 4.11339 4.12013 4.12275 4.12976 4.14131 4.14647 4.16035 4.16635 4.18642 4.18927 4.20059 4.21299 4.22125 4.23647 4.24996 4.25789 4.26377 4.26907 4.28558 4.29327 4.30146 4.31256 4.32051 4.32458 4.32897 4.34343 4.34836 4.38268 4.39319 4.40397 4.40573 4.40985 4.42472 4.42960 4.43885 4.46792 4.48025 4.49239 4.50705 4.51157 4.52398 4.53114 4.54101 4.55192 4.55511 4.57807 4.58137 4.59340 4.61150 4.61981 4.62490 4.63288 4.63763 4.64519 4.65291 4.66118 4.66770 4.67817 4.68992 4.69247 4.70425 4.71921 4.72086 4.73026 4.74286 4.75214 4.76649 4.77591 4.79210 4.80813 4.81459 4.82100 4.82308 4.83710 4.83911 4.85614 4.86071 4.90686 4.91965 4.93210 4.93398 4.94331 4.95004 4.98559 4.98977 4.99683 5.03265 5.04620 5.05744 5.06040 5.07840 5.08008 5.09468 5.10413 5.10570 5.11741 5.14608 5.15566 5.17425 5.19980 5.20517 5.21919 5.22211 5.22716 5.23383 5.25010 5.25926 5.26352 5.27074 5.27118 5.27582 5.28011 5.29076 5.29836 5.30115 5.31204 5.31368 5.32608 5.33192 5.34706 5.37853 5.38608 5.40413 5.41787 5.42735 5.43797 5.44192 5.45356 5.46151 5.46505 5.47116 5.47355 5.49226 5.50366 5.51214 5.55438 5.56926 5.57150 5.57851 5.59762 5.61112 5.62369 5.65257 5.70326 5.71188 5.72642 5.72732 5.74278 5.74829 5.75921 5.76297 5.77522 5.78332 5.78817 5.79768 5.80695 5.82639 5.83362 5.84389 5.86241 5.98604 6.01522 6.04653 6.07437 6.19868 6.21319 6.23469 6.26225 6.29150 6.37982 6.79393 15.47574 22.94591 23.02568 23.18516 23.20356 23.23199 23.24785 23.47087 23.49767 23.62695 23.63259 23.84146 23.87257 23.97059 32.17650 32.25003 32.47113 32.63447 33.00655 34.84674 34.85853 35.08062 43.09466 119.78889 2-A. -9.2212 -5.5802 4.2107 11.5715 -154.0410 -144.8077 -132.2792 -4.4043 -16.1216 -16.6743 -10.3317 -1.0984 11.4301 -4.4043 -16.1216 -16.6743 -175.6843 -181.7556 -76.5997 -60.1557 -66.0431 -57.5220 -33.6463 -57.2047 -5.8361 8.2025 -5429.3736 -3357.0006 -1862.8167 -159.9497 -424.8222 -221.0641 -82.2536 -141.6426 32.6969 -1378.2569 -1120.7678 -729.6943 -79.0330 -92.2580 30.6618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1100.2032529 S2=0.754861 S2-1=0. S2A=0.750019 RMSD=5.735e-09 Dipole=2.2302437,3.1177313,-2.4559684 Quadrupole=-0.7079687,18.8045166,-18.0965479,4.3048904,3.7568111,-0.7543719 PG=C01 [X(C13H14B1I1N5)] 0 -0.8824151399 2.5645929418 0.0331306223 0 -0.2342099744 3.6823375885 -0.4632752234 0 1.1263494519 3.6005426431 -0.7566908183 0 1.7967748533 2.398923353 -0.5408001567 0 1.0936316049 1.3146652643 -0.0419632758 0 -0.2187636763 1.4113601224 0.2340043265 0 1.658792197 4.4681748576 -1.1512899646 0 -1.942720311 2.5483919632 0.2902313922 0 -0.7965031287 4.6034594983 -0.6160228187 0 2.859413254 2.2854661638 -0.7552485293 0 1.5692203547 0.3445334028 0.1462610085 0 -2.0374141755 -0.0759191588 2.6909939799 0 -0.7510623601 -0.8838871115 2.6897218176 0 -1.001755698 0.1483016552 0.7509335478 0 -1.7307176298 -1.0239823243 -1.0250036342 0 3.2409905844 -1.2220540388 0.113051265 0 -0.1047628876 -0.7416106496 1.6034868488 0 -2.1924240527 0.5674958243 1.6048022048 0 4.269860259 -0.5189717328 -0.7142251746 0 5.1386652068 -1.1751107252 -0.9308343726 0 3.8679074646 -0.2098852206 -1.6939597118 0 4.6755935231 0.3691812811 -0.2014416877 0 2.3464774554 -2.2209548152 -0.5469827318 0 2.8518417878 -3.2026090531 -0.6597525672 0 1.4340763746 -2.3919529725 0.0449529731 0 2.0449641909 -1.9022380833 -1.5579390363 0 3.4322511778 -1.307176393 1.5927692292 0 2.476209834 -1.4960381215 2.1048677164 0 4.1147660242 -2.1382574986 1.8665559744 0 3.8759397145 -0.3867141798 2.0059171266 0 -0.3029446657 -1.68724616 3.8053688135 0 -2.9480263894 -0.0249858053 3.8133726773 0 0.0461713772 -2.3164526414 4.7102574594 0 -3.6547962609 0.0072462657 4.7276050597