Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization tritosulfuron CONF4 gas EM64L-G16RevC.01 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 112 112 700 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C13H9F6N5O4S)] C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 436.22561919999987 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3367,-.4628,-1.57;-1.5147,-.9468,1.3775;-2.9045,-.7247,2.9841;-3.3327,-2.1133,1.4141;6.1651,.0079,1.123;6.0794,.872,-.8485;5.4172,2.0082,.8617;-2.6606,-.033,-2.905;-2.3447,-1.8613,-1.2124;-1.0012,2.2499,-1.6463;2.4267,-2.7189,.2139;-.7788,.0271,-1.2004;1.0181,1.4907,-.9809;3.1642,1.1345,-.31;1.6573,-.667,-.3899;3.8742,-1.0301,.302;-3.3706,.4717,-.4463;-3.5385,.1874,.9167;-4.0659,1.5159,-1.0367;-4.4304,.9653,1.6422;-2.822,-.9141,1.6632;-4.9468,2.2826,-.2918;-5.133,2.0016,1.0462;-.3306,1.311,-1.3123;1.9654,.6152,-.5482;4.0528,.2541,.1055;2.6407,-1.4458,.0344;5.4559,.7931,.3286;1.1317,-3.2522,-.0532;-3.9191,1.7328,-2.0837;-4.5869,.7704,2.6924;-.1347,-.6909,-.8621;-5.4815,3.094,-.7656;-5.8216,2.5871,1.6397;1.334,2.4466,-1.0692;1.206,-4.3136,.1612;.8475,-3.1141,-1.0967;.3719,-2.8062,.5878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5113579/Gau-11431.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5113579/" chk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization tritosulfuron CONF4 gas 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 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R36 R37 R38 R39 1 1 1 1 2 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4394 1.4435 1.6745 1.7902 1.3385 1.3369 1.3271 1.3231 1.3344 1.3275 1.2011 1.3034 1.4258 1.3644 1.0222 1.4005 1.3605 1.0106 1.328 1.318 1.3282 1.3242 1.3114 1.3289 1.4025 1.3865 1.3881 1.5112 1.3852 1.0793 1.3867 1.0796 1.3798 1.0811 1.0813 1.5195 1.0854 1.0903 1.0895 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 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 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 121.1891 109.0695 107.2371 103.5262 110.3071 104.2405 119.2564 124.25 116.9836 118.764 131.5485 113.6809 114.7644 113.8267 115.7012 113.7417 124.9867 114.5493 120.4276 118.1157 124.8234 117.0604 120.4522 119.7458 119.802 121.316 120.0274 118.6564 105.9443 108.2804 112.0533 106.8406 110.8247 112.5448 119.6391 119.6202 120.7406 120.041 119.438 120.5204 125.0958 120.212 114.6854 115.72 119.8441 124.4358 127.5537 115.5848 116.8177 119.7746 115.4849 124.7405 108.315 108.5223 111.8767 108.289 108.839 110.9011 105.4597 111.6289 111.7213 109.3187 109.3816 109.2366 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 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 D77 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 7 53.284 -127.2893 -176.421 3.0057 -60.9964 118.4302 167.8917 -9.9116 34.0265 -143.7768 -76.535 105.6616 0.0937 -179.8142 179.6364 61.0227 -61.6252 2.4546 -178.5011 -176.9625 2.0818 178.1163 -0.9788 -0.9147 179.9901 -179.2996 0.6502 -0.2769 179.6729 -179.923 0.1299 -0.2185 177.2789 179.9928 -0.0621 -179.8375 0.0613 0.2175 -177.2533 179.774 -0.1286 -176.71 3.0051 0.9727 -179.3122 177.1827 -2.8486 -0.7302 179.2384 -0.4164 179.7116 179.8462 -0.0258 45.4428 163.5545 -76.8743 -134.8394 -16.7277 102.8435 -0.0948 179.9584 179.9366 -0.0102 -0.3939 179.8846 179.4798 -0.2416 0.6531 -179.6285 -179.4007 0.3177 159.9159 -80.4283 38.5988 -22.3071 97.3487 -143.6241 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 729 A 700 A 1130 729 3258.7233311100 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 700 RedAO= T EigKep= 1.06D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.49D-07 NBFU= 699 Berny optimization. local minimum Step number 26 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00258 0.00401 0.00495 0.00858 0.01037 0.01400 0.01581 0.01859 0.01913 0.02053 0.02154 0.02246 0.02258 0.02273 0.02305 0.02313 0.02333 0.02535 0.02611 0.02702 0.02760 0.02831 0.02895 0.03014 0.05015 0.08394 0.10216 0.10244 0.10575 0.10799 0.10832 0.11241 0.11432 0.11852 0.13821 0.14624 0.15449 0.15971 0.15976 0.15996 0.16005 0.16010 0.16029 0.16092 0.19356 0.21991 0.22149 0.22285 0.23268 0.23751 0.24106 0.24172 0.24334 0.24936 0.24996 0.25000 0.25009 0.25022 0.25075 0.25108 0.25510 0.25915 0.26157 0.27076 0.28168 0.29401 0.31713 0.32208 0.34030 0.34813 0.35310 0.35809 0.35849 0.35916 0.36040 0.36168 0.37051 0.39758 0.40208 0.43410 0.43762 0.44402 0.45880 0.46358 0.47461 0.47993 0.48559 0.50902 0.51849 0.53493 0.54765 0.56882 0.57686 0.58140 0.58976 0.59861 0.60149 0.60840 0.61252 0.62963 0.66040 0.70973 0.71892 0.87214 0.95030 1.00204 1.06187 -1.84830252e-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 R36 R37 R38 R39 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 A62 A63 A64 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 D77 2.73967 2.74977 3.21255 3.43562 2.57082 2.55545 2.53710 2.52172 2.54656 2.54770 2.28485 2.48647 2.73789 2.60167 1.93748 2.66990 2.59404 1.91316 2.52891 2.51188 2.53089 2.52064 2.49423 2.53790 2.66279 2.63038 2.63583 2.86753 2.63136 2.04273 2.63312 2.04302 2.62281 2.04686 2.04729 2.89922 2.05332 2.06147 2.05887 2.11998 1.90514 1.87347 1.79625 1.92786 1.81781 2.07060 2.17227 2.00779 2.04525 2.29612 1.97566 2.00831 1.98074 2.01682 1.97969 2.18028 1.99998 2.10292 2.06485 2.17453 2.04363 2.09913 2.07649 2.10754 2.11365 2.08014 2.08938 1.84553 1.87801 1.95797 1.86257 1.94411 1.96855 2.09038 2.08679 2.10601 2.09522 2.08510 2.10284 2.19133 2.09432 1.99753 2.02196 2.08506 2.17614 2.23368 1.99992 2.04958 2.08920 2.01476 2.17923 1.88768 1.88733 1.96218 1.88201 1.92183 1.92061 1.82638 1.92712 1.93163 1.92663 1.93111 1.91936 1.10469 -2.40740 -2.90457 -0.13348 -0.89188 1.87922 2.96129 -0.18151 0.61488 -2.52792 -1.30297 1.83742 0.00110 -3.13862 -3.14076 1.06932 -1.06007 -0.19914 2.93864 -2.96303 0.17476 3.00214 -0.13588 -0.04911 3.09606 -3.07104 0.06383 -0.02113 3.11374 3.12861 -0.00587 -0.00331 3.14115 -3.12216 0.01208 3.13346 -0.01020 0.00493 -3.13961 -3.14117 0.00241 -3.12015 0.00073 0.02271 -3.13959 3.12419 -0.02566 -0.01855 3.11479 -0.01181 3.13577 -3.13426 0.01332 0.83200 2.89703 -1.29215 -2.33007 -0.26504 1.82897 0.00297 3.13994 -3.13022 0.00675 -0.00339 -3.13883 3.13219 -0.00325 0.00797 -3.13984 -3.12895 0.00642 -3.13297 -1.02687 1.04540 0.01117 2.11728 -2.09364 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00000 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00009 -0.00004 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00005 0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00005 -0.00005 -0.00011 -0.00006 -0.00012 -0.00005 -0.00011 -0.00002 -0.00009 -0.00005 -0.00011 -0.00002 -0.00008 -0.00011 -0.00009 0.00020 0.00021 0.00019 -0.00006 -0.00002 -0.00000 0.00004 0.00017 0.00013 -0.00001 -0.00005 -0.00014 -0.00010 0.00004 0.00008 0.00007 0.00003 -0.00005 -0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00007 -0.00005 -0.00000 0.00002 0.00007 0.00008 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00034 -0.00037 -0.00038 -0.00035 -0.00037 -0.00039 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00013 0.00007 0.00014 0.00007 0.00014 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00005 0.00006 -0.00002 -0.00001 -0.00011 -0.00009 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00001 -0.00006 -0.00005 0.00011 0.00000 -0.00003 -0.00004 0.00008 0.00009 -0.00007 0.00005 -0.00003 -0.00004 -0.00004 -0.00009 -0.00004 -0.00009 0.00001 -0.00000 0.00002 -0.00000 0.00003 0.00001 0.00008 0.00006 -0.00004 -0.00004 -0.00002 -0.00010 -0.00009 -0.00007 0.00002 0.00002 0.00004 0.00003 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00006 0.00007 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00010 -0.00005 -0.00011 -0.00004 -0.00010 -0.00014 -0.00013 0.00026 0.00026 0.00026 -0.00009 -0.00003 -0.00011 -0.00006 0.00022 0.00016 -0.00002 -0.00007 -0.00018 -0.00015 0.00006 0.00009 0.00001 -0.00002 0.00006 -0.00005 -0.00007 -0.00004 0.00008 0.00006 -0.00004 0.00008 -0.00004 -0.00003 -0.00011 -0.00014 -0.00004 -0.00008 0.00009 0.00008 0.00003 0.00002 0.00002 -0.00001 0.00005 0.00002 -0.00005 -0.00003 -0.00005 -0.00009 -0.00007 -0.00008 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00029 -0.00031 -0.00031 -0.00039 -0.00041 -0.00042 2.73965 2.74975 3.21256 3.43562 2.57077 2.55545 2.53709 2.52171 2.54658 2.54767 2.28485 2.48645 2.73792 2.60167 1.93750 2.66991 2.59403 1.91316 2.52890 2.51188 2.53089 2.52065 2.49422 2.53790 2.66278 2.63039 2.63583 2.86755 2.63135 2.04273 2.63312 2.04302 2.62282 2.04686 2.04729 2.89923 2.05332 2.06147 2.05887 2.11998 1.90514 1.87347 1.79625 1.92787 1.81778 2.07060 2.17229 2.00780 2.04522 2.29612 1.97566 2.00832 1.98073 2.01682 1.97969 2.18028 1.99999 2.10291 2.06486 2.17450 2.04365 2.09914 2.07649 2.10753 2.11365 2.08014 2.08938 1.84553 1.87801 1.95798 1.86257 1.94412 1.96853 2.09038 2.08679 2.10601 2.09522 2.08511 2.10284 2.19134 2.09431 1.99752 2.02197 2.08504 2.17615 2.23369 1.99992 2.04957 2.08920 2.01476 2.17923 1.88768 1.88734 1.96217 1.88201 1.92180 1.92062 1.82637 1.92710 1.93163 1.92664 1.93111 1.91938 1.10469 -2.40738 -2.90456 -0.13345 -0.89186 1.87925 2.96125 -0.18160 0.61483 -2.52803 -1.30302 1.83731 0.00096 -3.13875 -3.14050 1.06958 -1.05981 -0.19923 2.93861 -2.96314 0.17470 3.00235 -0.13571 -0.04913 3.09599 -3.07122 0.06368 -0.02107 3.11383 3.12863 -0.00589 -0.00325 3.14110 -3.12224 0.01204 3.13353 -0.01014 0.00488 -3.13953 -3.14121 0.00238 -3.12026 0.00059 0.02267 -3.13967 3.12427 -0.02558 -0.01852 3.11481 -0.01179 3.13576 -3.13421 0.01334 0.83195 2.89700 -1.29220 -2.33015 -0.26510 1.82888 0.00298 3.13994 -3.13020 0.00676 -0.00337 -3.13880 3.13223 -0.00320 0.00794 -3.13988 -3.12897 0.00640 -3.13326 -1.02718 1.04509 0.01078 2.11686 -2.09406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000875 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.529120e-09 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 R36 R37 R38 R39 1 1 1 1 2 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4498 1.4551 1.7 1.8181 1.3604 1.3523 1.3426 1.3344 1.3476 1.3482 1.2091 1.3158 1.4488 1.3767 1.0253 1.4128 1.3727 1.0124 1.3382 1.3292 1.3393 1.3339 1.3199 1.343 1.4091 1.3919 1.3948 1.5174 1.3925 1.081 1.3934 1.0811 1.3879 1.0831 1.0834 1.5342 1.0866 1.0909 1.0895 -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 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 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 121.4659 109.1564 107.3421 102.9173 110.4581 104.1526 118.6368 124.4621 115.0377 117.1842 131.5578 113.1967 115.0679 113.4882 115.5553 113.4279 124.9208 114.5907 120.4885 118.3074 124.5913 117.0914 120.2714 118.9739 120.753 121.1034 119.183 119.7127 105.7409 107.6018 112.1836 106.7176 111.3895 112.7897 119.7698 119.5642 120.6655 120.0474 119.4677 120.484 125.5537 119.9959 114.45 115.8499 119.4651 124.6838 127.9805 114.5872 117.4321 119.7022 115.437 124.8607 108.1559 108.1362 112.4244 107.8312 110.1127 110.0426 104.6439 110.4159 110.6742 110.3875 110.6443 109.9715 -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 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 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 63.2941 -137.934 -166.4195 -7.6476 -51.1007 107.6712 169.6693 -10.3996 35.2299 -144.839 -74.6549 105.2762 0.0628 -179.8298 -179.9522 61.2672 -60.7373 -11.4101 168.3717 -169.7689 10.0129 172.0098 -7.7852 -2.8137 177.3913 -175.9579 3.6573 -1.2109 178.4043 179.2564 -0.3361 -0.1897 179.9748 -178.8869 0.692 179.5338 -0.5844 0.2822 -179.8864 -179.9758 0.1378 -178.7716 0.042 1.3011 -179.8853 179.0028 -1.4699 -1.0628 178.4645 -0.6769 179.6662 -179.5798 0.7633 47.6703 165.9878 -74.0347 -133.503 -15.1855 104.792 0.1702 179.9055 -179.3486 0.3867 -0.1941 -179.8415 179.461 -0.1864 0.4565 -179.8997 -179.2758 0.368 -179.506 -58.8352 59.8971 0.6402 121.3109 -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|-DE/DX = 0.0 1 Grimme-D3 -0.0456114260 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3367,-.4628,-1.57;-1.5147,-.9468,1.3775;-2.9045,-.7247,2.9841;-3.3327,-2.1133,1.4141;6.1651,.0079,1.123;6.0794,.872,-.8485;5.4172,2.0082,.8617;-2.6606,-.033,-2.905;-2.3447,-1.8613,-1.2124;-1.0012,2.2499,-1.6463;2.4267,-2.7189,.2139;-.7788,.0271,-1.2004;1.0181,1.4907,-.9809;3.1642,1.1345,-.3099;1.6573,-.667,-.3899;3.8742,-1.0301,.302;-3.3706,.4717,-.4463;-3.5385,.1874,.9168;-4.0659,1.5159,-1.0367;-4.4304,.9653,1.6422;-2.822,-.914,1.6632;-4.9468,2.2826,-.2918;-5.133,2.0016,1.0462;-.3307,1.311,-1.3123;1.9654,.6152,-.5482;4.0528,.2541,.1055;2.6407,-1.4458,.0344;5.4559,.7931,.3286;1.1317,-3.2522,-.0532;-3.9191,1.7328,-2.0837;-4.5869,.7704,2.6924;-.1347,-.6909,-.8621;-5.4815,3.094,-.7656;-5.8216,2.5871,1.6397;1.334,2.4466,-1.0692;1.206,-4.3136,.1612;.8475,-3.1141,-1.0967;.3719,-2.8062,.5878; 0.000000 3.098063 0.000000 4.596860 2.135922 0.000000 3.552589 2.160375 2.139303 0.000000 8.930624 7.743129 9.287585 9.736191 0.000000 8.551815 8.119931 9.896929 10.130096 2.154276 0.000000 8.493697 7.553095 9.012455 9.687764 2.151470 2.157417 0.000000 1.439405 4.526406 5.934623 4.840874 9.701597 9.024195 9.143627 0.000000 1.443475 2.869292 4.383627 2.817488 9.020247 8.863842 8.917474 2.511470 0.000000 3.024592 4.430117 5.823343 5.817136 8.003253 7.257412 6.895254 3.090195 4.346796 0.000000 5.564399 4.475360 6.330330 5.914213 4.715744 5.231197 5.631036 6.543909 5.053279 6.316617 0.000000 1.674500 2.852303 4.753309 4.235490 7.322330 6.918964 6.823998 2.539840 2.453210 2.277909 4.451512 0.000000 3.926653 4.233049 6.001369 6.136328 5.754685 5.100632 4.797348 4.422357 4.753710 2.257654 4.596972 2.327898 0.000000 5.865156 5.391826 7.151040 7.465308 3.511110 2.976080 2.685510 6.482785 6.335385 4.514529 3.958173 4.191244 2.276561 0.000000 4.169763 3.641921 5.674293 5.499666 4.802593 4.704638 4.781222 5.037124 4.256595 4.141819 2.273041 2.659572 2.326696 2.350040 0.000000 6.511688 5.495789 7.296438 7.372213 2.645734 3.131202 3.453302 7.347335 6.454346 6.190610 2.226035 5.002507 4.019582 2.358789 2.350552 0.000000 1.790221 2.963573 3.662814 3.185056 9.675110 9.466994 9.016474 2.608439 2.661235 3.196226 6.650121 2.735631 4.537083 6.569768 5.155540 7.436536 0.000000 2.837438 2.365261 2.346857 2.362822 9.707461 9.802456 9.139055 3.927479 3.186802 4.154603 6.672625 3.481929 5.105134 6.879549 5.425273 7.537097 1.402472 0.000000 2.681410 4.289772 4.747195 4.440167 10.564689 10.167458 9.683773 2.804377 3.794619 3.209777 7.851857 3.612273 5.084431 7.276589 6.159460 8.445089 1.386534 2.420550 0.000000 4.091610 3.496777 2.642902 3.276387 10.651329 10.801271 9.933341 4.980532 4.526440 4.921739 7.914091 4.721705 6.069842 7.843320 6.622219 8.645427 2.393465 1.388120 2.759063 0.000000 3.300460 1.338519 1.336925 1.327108 9.050386 9.419795 8.778687 4.655242 3.065047 4.927315 5.736412 3.641512 5.245987 6.627547 4.933570 6.834083 2.582900 1.511231 3.839494 2.473736 0.000000 3.998008 4.999553 4.893511 4.983943 11.430297 11.130022 10.431622 4.173448 4.979054 4.171769 8.924127 4.825501 6.056651 8.191950 7.233594 9.441247 2.405829 2.798937 1.385185 2.396337 4.307665 0.000000 4.553820 4.679227 4.019227 4.506545 11.472942 11.427321 10.551800 5.085698 5.272408 4.937906 8.951261 5.282512 6.496675 8.451937 7.435884 9.532810 2.770277 2.418808 2.390193 1.386664 3.771299 1.379812 0.000000 2.690229 3.706042 5.406290 5.307668 7.058602 6.441764 6.184658 3.125997 3.758937 1.201128 5.115887 1.364427 1.400486 3.640064 2.952186 5.076150 3.270418 4.064641 3.751026 5.065207 4.473384 4.826458 5.394637 0.000000 4.551336 4.273074 6.163479 6.274160 4.560661 4.132938 3.980351 5.232100 5.015053 3.560712 3.451091 2.881258 1.360480 1.328026 1.328206 2.659588 5.338868 5.711524 6.117713 6.769489 5.490675 7.115102 7.406156 2.517878 0.000000 6.644391 5.835881 7.592714 7.865316 2.357506 2.323543 2.347385 7.363158 6.865828 5.709215 3.390429 5.010111 3.452322 1.318036 2.613881 1.311369 7.447065 7.634816 8.295214 8.650540 7.145182 9.233984 9.397765 4.726720 2.217000 0.000000 5.321249 4.395528 6.322271 6.166953 3.964829 4.239797 4.508151 6.224204 5.155709 5.454039 1.303402 3.922664 3.505209 2.655284 1.324242 1.328862 6.328021 6.452034 7.409333 7.641940 5.725121 8.460434 8.563855 4.271136 2.245732 2.211058 0.000000 8.118313 7.260609 8.902358 9.320132 1.323147 1.334375 1.327465 8.775893 8.382654 6.907699 4.639351 6.464934 4.679173 2.403295 4.132469 2.413810 8.866234 9.033890 9.646283 9.974621 8.556753 10.527094 10.681741 6.036922 3.603316 1.519490 3.608926 0.000000 4.702278 3.790115 5.648409 4.835361 6.111272 6.490091 6.846508 5.733950 3.919623 6.112293 1.425751 3.964847 4.834099 4.841524 2.659476 3.547595 5.855959 5.880651 7.121610 7.183182 4.903500 8.224339 8.249699 4.954454 3.987118 4.566463 2.355424 5.933728 0.000000 2.754690 4.994137 5.722881 5.231714 10.721435 10.111159 9.793717 2.318617 4.019356 2.995407 8.084868 3.681149 5.064667 7.326479 6.302704 8.605806 2.138310 3.396460 1.079309 3.838365 4.716891 2.137692 3.367861 3.694550 6.183319 8.398210 7.590829 9.725812 7.381272 0.000000 4.975207 3.757195 2.269542 3.394549 10.892725 11.239179 10.245307 5.973886 5.215489 5.819865 8.216412 5.496212 6.740104 8.320314 7.110379 8.974770 3.379399 2.142928 3.838420 1.079563 2.647962 3.364803 2.126989 5.869075 7.311531 9.033507 8.013502 10.317285 7.511474 4.917709 0.000000 2.324236 2.643033 4.739860 4.175070 6.642089 6.407657 6.409420 3.314613 2.525126 3.164502 3.439666 1.022182 2.470355 3.810539 1.853365 4.188274 3.463425 3.939707 4.511642 5.240914 3.694355 5.685395 5.989506 2.061256 2.492997 4.400558 3.012758 5.905501 2.969558 4.657027 5.881519 0.000000 4.815345 6.054467 5.939985 6.040235 12.195646 11.772737 11.072824 4.723575 5.881689 4.643352 9.863488 5.631159 6.697899 8.876676 8.077665 10.279890 3.381486 3.879944 2.137206 3.381390 5.388583 1.081054 2.144174 5.478035 7.851563 9.986302 9.339169 11.230155 9.193247 2.455917 4.261147 6.551541 0.000000 5.634610 5.577380 4.613569 5.323504 12.271977 12.278714 11.280565 6.124616 6.325514 5.843604 9.910683 6.328481 7.406210 9.308968 8.404945 10.434668 3.851497 3.390289 3.375332 2.136802 4.610506 2.142081 1.081305 6.363445 8.325413 10.261640 9.510689 11.494313 9.236451 4.267716 2.435828 7.024621 2.481537 0.000000 4.710601 5.061283 6.667178 6.981213 5.838933 5.004717 4.537986 5.047310 5.666633 2.413473 5.433505 3.214773 1.010612 2.376556 3.203241 4.518886 5.140150 5.726143 5.479592 6.540150 6.002646 6.330849 6.818695 2.029687 2.006020 3.684980 4.251636 4.655953 5.792212 5.397501 7.212255 3.470460 6.852824 7.652459 0.000000 5.511550 4.496329 6.143754 5.197217 6.647838 7.187482 7.628259 6.532778 4.528611 7.156723 2.008959 4.963439 5.918599 5.808502 3.715527 4.233287 6.649332 6.583338 7.950600 7.863157 5.480670 9.031811 8.991589 6.014079 5.037216 5.382542 3.209199 6.645920 1.085417 8.238050 8.112489 3.996100 10.022714 9.959618 6.872498 0.000000 4.170479 4.049545 6.036570 4.977952 6.553683 6.581972 7.138264 5.007067 3.431193 5.700169 2.089833 3.538775 4.609374 4.902688 2.672703 3.931924 5.574342 5.847300 6.751491 7.211051 5.091420 7.959099 8.156549 4.584314 3.931679 4.802475 2.697766 6.207599 1.090278 6.869268 7.679848 2.625175 8.871667 9.190716 5.581988 1.774776 0.000000 4.181413 2.764065 4.561783 3.858347 6.462775 6.940279 6.979152 5.393212 3.393119 5.695640 2.090370 3.542500 4.619684 4.912446 2.680333 3.937309 5.081322 4.935657 6.404188 6.196574 3.864889 7.413403 7.323172 4.588584 3.941537 4.811173 2.702709 6.234515 1.089532 6.793487 6.466164 2.614032 8.420558 8.279723 5.591340 1.774857 1.777227 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2795,-.2413,-1.5729;1.4607,1.5056,.8511;2.8571,2.0375,2.3774;3.2671,2.5788,.3487;-6.2098,.4787,1.1045;-6.1208,-1.1764,-.2716;-5.4426,-1.4209,1.7618;2.604,-1.2212,-2.5761;2.2744,1.1692,-1.8797;.971,-2.7109,-.4167;-2.5014,2.538,-.9557;.7276,-.5258,-1.0122;-1.054,-1.7497,-.1479;-3.2017,-1.1473,.3073;-1.7132,.4391,-.5817;-3.9317,1.0565,-.1104;3.3257,-.5653,-.1568;3.4945,.3008,.9333;4.0299,-1.758,-.2216;4.3961,-.0627,1.9242;2.769,1.6144,1.1122;4.9204,-2.1029,.7817;5.1074,-1.2508,1.8507;.292,-1.7271,-.534;-2.0088,-.7805,-.1466;-4.098,-.181,.2905;-2.7032,1.3178,-.5444;-5.4949,-.5737,.7411;-1.2125,2.9051,-1.4424;3.8823,-2.4221,-1.0596;4.5536,.5832,2.7747;.0773,.2628,-1.0269;5.4619,-3.0364,.7179;5.8035,-1.503,2.6388;-1.3605,-2.6463,.2036;-1.2969,3.9496,-1.7256;-.9299,2.3164,-2.3154;-.4465,2.7994,-.6748; 0.2957911 0.0815480 0.0769822 -89.09993 -24.73750 -24.73501 -24.73067 -24.73021 -24.72993 -24.72918 -19.21255 -19.14465 -19.14375 -19.13422 -14.40314 -14.38301 -14.36840 -14.35991 -14.35639 -10.45505 -10.44711 -10.35446 -10.35422 -10.34491 -10.30812 -10.25346 -10.25173 -10.24785 -10.22289 -10.22084 -10.21973 -10.21698 -8.16141 -6.12478 -6.12345 -6.12234 -1.35333 -1.34848 -1.26072 -1.25731 -1.25561 -1.25472 -1.16494 -1.15931 -1.11414 -1.08311 -1.04882 -1.01075 -0.96857 -0.95866 -0.93422 -0.92118 -0.82810 -0.81645 -0.80057 -0.77144 -0.74899 -0.73837 -0.72174 -0.69211 -0.68139 -0.66610 -0.64857 -0.63889 -0.63405 -0.62734 -0.62270 -0.62076 -0.61320 -0.60777 -0.58187 -0.57574 -0.56228 -0.54749 -0.54515 -0.53235 -0.51847 -0.51758 -0.50562 -0.50308 -0.49587 -0.49478 -0.49294 -0.48444 -0.48158 -0.47874 -0.47658 -0.47281 -0.46491 -0.45602 -0.45340 -0.45251 -0.44435 -0.44146 -0.43752 -0.43201 -0.42334 -0.42004 -0.41593 -0.41154 -0.39650 -0.39590 -0.39145 -0.38230 -0.36145 -0.35044 -0.34354 -0.33726 -0.32978 -0.32634 -0.32409 -0.31715 -0.30973 -0.30706 -0.30172 -0.09215 -0.08293 -0.06889 -0.05854 -0.01679 -0.00910 -0.00053 0.00393 0.01101 0.01475 0.01926 0.02449 0.02655 0.03104 0.03566 0.03905 0.04189 0.04547 0.05260 0.05570 0.05850 0.05989 0.06233 0.06761 0.06831 0.07096 0.07560 0.07764 0.08268 0.08605 0.08819 0.09334 0.09510 0.09927 0.10175 0.10355 0.10508 0.10813 0.11147 0.11326 0.11786 0.12005 0.12509 0.12783 0.13062 0.13521 0.14006 0.14178 0.14777 0.14861 0.14940 0.15291 0.15621 0.16180 0.16347 0.16501 0.16930 0.17072 0.17521 0.17655 0.17811 0.18529 0.18763 0.18942 0.19135 0.19472 0.19803 0.19966 0.20171 0.20329 0.20750 0.20799 0.21144 0.21325 0.21569 0.22061 0.22321 0.22532 0.22780 0.22936 0.23252 0.23271 0.23829 0.24012 0.24171 0.24416 0.24799 0.25082 0.25348 0.25764 0.25820 0.26083 0.26703 0.26954 0.26988 0.27499 0.27791 0.28171 0.28630 0.28672 0.29082 0.29428 0.29576 0.29980 0.30206 0.30570 0.30748 0.31237 0.31407 0.31965 0.32540 0.33014 0.33292 0.33384 0.33707 0.34243 0.34357 0.34790 0.34943 0.35142 0.35678 0.35686 0.36253 0.36849 0.36913 0.37313 0.37862 0.38088 0.38351 0.38766 0.39113 0.39963 0.40018 0.40388 0.40746 0.41029 0.41330 0.41830 0.42312 0.42597 0.43232 0.43554 0.44213 0.44291 0.44604 0.44814 0.45490 0.45675 0.46161 0.46614 0.47501 0.48227 0.49192 0.49745 0.50061 0.50379 0.50449 0.50921 0.51818 0.52082 0.52904 0.53105 0.53506 0.54016 0.54311 0.55101 0.55636 0.56316 0.57276 0.57610 0.58374 0.58487 0.59555 0.60295 0.60443 0.61162 0.61981 0.62427 0.64023 0.64363 0.64953 0.65748 0.66225 0.66543 0.67326 0.67929 0.68909 0.69023 0.70170 0.70259 0.70767 0.71260 0.72386 0.72706 0.73055 0.73265 0.74566 0.74724 0.75942 0.76554 0.77986 0.78642 0.79410 0.80564 0.80782 0.81707 0.82642 0.83182 0.83605 0.83794 0.85089 0.85368 0.86458 0.87217 0.87959 0.88864 0.89727 0.90365 0.90414 0.91727 0.92449 0.93209 0.93488 0.93932 0.94223 0.94841 0.96850 0.96874 0.97772 0.98654 0.98943 0.99723 1.00029 1.00826 1.01480 1.03743 1.03813 1.03910 1.04403 1.05372 1.06163 1.07343 1.07746 1.07934 1.08651 1.09640 1.10860 1.11240 1.12255 1.12688 1.13166 1.15998 1.16826 1.17317 1.17704 1.19374 1.20019 1.20577 1.22100 1.23170 1.23678 1.24009 1.24985 1.25359 1.26900 1.28444 1.29331 1.29624 1.29915 1.31299 1.31936 1.32166 1.33795 1.34549 1.35071 1.37698 1.37923 1.38606 1.39047 1.39937 1.41011 1.41533 1.42492 1.42822 1.43503 1.44203 1.44428 1.44626 1.45848 1.46225 1.47059 1.47897 1.48114 1.48660 1.49143 1.50194 1.50664 1.51204 1.51513 1.51868 1.52487 1.52928 1.54677 1.54837 1.55578 1.57495 1.58895 1.58968 1.59682 1.60960 1.61099 1.61866 1.62929 1.64027 1.64712 1.65185 1.65753 1.67097 1.68508 1.69119 1.69626 1.70102 1.71145 1.71474 1.72908 1.73697 1.74507 1.75255 1.77177 1.77697 1.78874 1.79998 1.80924 1.81819 1.82951 1.83178 1.83642 1.84910 1.86826 1.87354 1.89560 1.90869 1.91259 1.91530 1.92673 1.93059 1.93858 1.95377 1.95838 1.95856 1.97009 1.99360 2.00403 2.02223 2.02562 2.02943 2.03973 2.05446 2.06772 2.07827 2.08204 2.08572 2.11044 2.12434 2.13299 2.15705 2.16373 2.18200 2.19384 2.19804 2.21824 2.22571 2.23776 2.25826 2.26546 2.28804 2.30431 2.32740 2.34349 2.35557 2.36190 2.37536 2.38366 2.42502 2.42725 2.46964 2.49176 2.50021 2.51108 2.51967 2.54022 2.55409 2.57300 2.58222 2.59847 2.62649 2.65153 2.66222 2.67080 2.67969 2.70928 2.72145 2.72600 2.73045 2.73688 2.74115 2.75550 2.75813 2.77391 2.78001 2.79618 2.80180 2.80535 2.81122 2.81567 2.82099 2.83236 2.83982 2.84995 2.85248 2.86382 2.86542 2.88100 2.88638 2.88916 2.89994 2.91119 2.91886 2.93708 2.94204 2.94360 2.96148 2.97695 2.98505 3.00010 3.01945 3.02493 3.02819 3.05168 3.05574 3.07773 3.07928 3.11418 3.13475 3.15629 3.19517 3.22366 3.23237 3.24773 3.33715 3.34265 3.35809 3.37754 3.38901 3.42906 3.46596 3.48049 3.51763 3.52674 3.55162 3.56285 3.56515 3.57812 3.61478 3.62138 3.64241 3.67744 3.69563 3.69999 3.72326 3.73027 3.73307 3.73962 3.74501 3.74675 3.75578 3.76006 3.76106 3.76456 3.77243 3.77793 3.78788 3.79618 3.84758 3.86264 3.87752 3.88798 3.89709 3.91297 3.91986 3.92380 3.93537 3.95230 3.96098 3.97154 3.99423 4.01128 4.01715 4.08493 4.10639 4.11715 4.13105 4.16965 4.19256 4.20854 4.22826 4.22871 4.34872 4.38182 4.45189 4.49454 4.66567 4.68959 4.69570 4.75939 4.82015 4.92281 4.94053 4.95198 4.95527 4.96794 4.98409 5.00635 5.06227 5.07943 5.09455 5.11620 5.13480 5.19520 5.23581 5.27697 5.32791 5.35512 5.39844 5.81247 5.84621 6.31794 6.33123 6.33669 6.34228 6.35824 6.35930 6.38035 6.39100 6.40544 6.40900 6.41473 6.45628 6.48101 6.50450 6.76450 6.77397 6.79283 6.79895 8.24263 17.38853 17.43922 17.62926 23.49518 23.54236 23.60696 23.80675 23.86176 23.88505 23.89503 23.90679 23.91743 23.93827 24.04845 24.07443 24.18169 35.51302 35.57931 35.63692 35.69841 35.72304 49.89308 49.93846 49.94254 50.03694 66.73283 66.75234 66.76042 66.76482 66.80767 66.82066 189.36428 1-A. 3.7285 -0.3911 2.5685 4.5444 -176.1417 -171.9317 -172.8882 -8.1155 20.6018 -5.9078 -2.4878 1.7222 0.7657 -8.1155 20.6018 -5.9078 199.7830 42.8649 42.6027 -8.9305 -62.5280 63.8916 -26.2272 19.4629 0.6347 -12.6563 -12392.8491 -2392.2293 -1672.0254 -132.9995 327.6811 96.7439 -33.5004 79.0267 -10.4901 -2456.5419 -2249.4720 -688.8064 -25.4539 18.0176 27.9779 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2029,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.791;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; 0.000000 3.121757 0.000000 4.637445 2.162769 0.000000 3.552729 2.181259 2.162330 0.000000 8.988141 7.337745 8.671346 9.343324 0.000000 8.605988 7.605376 9.139333 9.735868 2.171953 0.000000 8.522264 6.877586 7.986616 9.009176 2.172176 2.178583 0.000000 1.449773 4.560149 5.987246 4.850701 9.919540 9.282723 9.425681 0.000000 1.455115 2.884475 4.416083 2.815829 9.006115 8.933166 8.830343 2.534081 0.000000 3.079202 4.371448 5.761852 5.778322 8.094752 7.123042 7.059718 3.210236 4.394932 0.000000 5.551067 4.018939 5.762525 5.481385 4.742300 5.527490 5.517305 6.664374 4.973513 6.353939 0.000000 1.700007 2.862138 4.790481 4.247909 7.400955 6.914076 6.918066 2.570873 2.472519 2.300684 4.478970 0.000000 3.961955 3.963799 5.694256 5.935401 5.831945 4.962019 4.963809 4.580593 4.758080 2.272905 4.630865 2.345579 0.000000 5.899104 4.942325 6.566797 7.097066 3.564439 2.825777 2.833453 6.686391 6.318628 4.545789 3.993505 4.226352 2.297200 0.000000 4.170414 3.212887 5.216112 5.168610 4.852749 4.788908 4.791599 5.171877 4.206915 4.165587 2.291233 2.676150 2.342359 2.371574 0.000000 6.526314 4.968047 6.595679 6.904158 2.652070 3.362112 3.352720 7.534976 6.404156 6.232579 2.247873 5.041693 4.053638 2.380818 2.372908 0.000000 1.818054 2.996553 3.696571 3.184157 9.549829 9.223663 8.746954 2.641680 2.696662 3.188589 6.481415 2.776101 4.439626 6.403965 5.007770 7.243197 0.000000 2.867718 2.390026 2.372343 2.383980 9.365452 9.309132 8.531858 3.967372 3.230733 4.085545 6.334998 3.505394 4.873551 6.503863 5.120485 7.120226 1.409086 0.000000 2.710897 4.325664 4.788586 4.449457 10.495161 9.947390 9.510622 2.842036 3.837480 3.214814 7.735405 3.651207 5.027187 7.166010 6.064138 8.312607 1.391939 2.431722 0.000000 4.131645 3.520203 2.666443 3.316958 10.196028 10.135537 9.149454 5.033288 4.583608 4.827229 7.520098 4.744452 5.788750 7.370957 6.273998 8.131902 2.407295 1.394823 2.777018 0.000000 3.320088 1.360420 1.352283 1.342573 8.613945 8.881642 8.029471 4.685195 3.087405 4.863852 5.287345 3.660929 4.987084 6.179763 4.549254 6.305706 2.591504 1.517429 3.854497 2.485139 0.000000 4.034803 5.033863 4.933141 5.008040 11.232740 10.718470 10.059711 4.221301 5.033959 4.129501 8.724220 4.857993 5.920124 7.956767 7.060827 9.185562 2.414646 2.808906 1.392454 2.409271 4.324079 0.000000 4.595902 4.708787 4.051857 4.544930 11.096049 10.808506 9.893445 5.140699 5.334292 4.852550 8.629419 5.308958 6.259793 8.051730 7.152412 9.105393 2.783260 2.427975 2.405087 1.393390 3.787313 1.387931 0.000000 2.726575 3.584866 5.285143 5.220251 7.144574 6.352427 6.327492 3.239994 3.780769 1.209091 5.149984 1.376743 1.412850 3.671554 2.971579 5.116809 3.229607 3.950158 3.733326 4.929870 4.355528 4.764340 5.281114 0.000000 4.575830 3.869123 5.694411 5.964352 4.617185 4.070849 4.075906 5.404339 4.994520 3.585353 3.478479 2.906208 1.372704 1.338239 1.339287 2.681380 5.195068 5.393607 6.026088 6.388187 5.110514 6.927541 7.089221 2.540392 0.000000 6.667549 5.321059 6.900744 7.420387 2.386721 2.364658 2.364133 7.567328 6.828735 5.745890 3.416993 5.046307 3.479633 1.329231 2.632779 1.319889 7.253888 7.210648 8.162547 8.118285 6.625048 8.967268 8.948833 4.762624 2.230623 0.000000 5.318596 3.896476 5.723803 5.741372 3.994082 4.443061 4.437285 6.372356 5.091419 5.485411 1.315784 3.947655 3.529881 2.678230 1.333867 1.342998 6.149795 6.085023 7.288350 7.209566 5.251278 8.243245 8.209020 4.299578 2.261452 2.226053 0.000000 8.154082 6.723323 8.120131 8.834016 1.334438 1.347579 1.348185 9.012768 8.358520 6.945084 4.689423 6.511173 4.708824 2.411980 4.166659 2.441654 8.653536 8.560934 9.493959 9.359765 7.987408 10.212018 10.152038 6.077470 3.623806 1.534200 3.644952 0.000000 4.657238 3.460685 5.263946 4.489255 6.163226 6.769524 6.763032 5.780617 3.812575 6.131416 1.448830 3.969154 4.857140 4.880834 2.673454 3.586749 5.714437 5.633348 7.018148 6.910871 4.574914 8.072899 8.025524 4.970043 4.012316 4.604545 2.378582 5.996814 0.000000 2.764383 5.019457 5.759362 5.226443 10.782725 10.060345 9.841119 2.336749 4.042619 3.054552 8.060153 3.710638 5.100354 7.351515 6.298169 8.605815 2.136283 3.403518 1.080965 3.857812 4.724196 2.155630 3.390027 3.729207 6.201857 8.409237 7.577429 9.740326 7.330629 0.000000 5.005520 3.758941 2.267672 3.434280 10.282312 10.409571 9.232460 6.020806 5.260696 5.701685 7.713310 5.502153 6.393920 7.723790 6.675772 8.316607 3.388342 2.141246 3.858122 1.081122 2.644589 3.386389 2.145619 5.701777 6.836302 8.354792 7.465706 9.528150 7.170127 4.938905 0.000000 2.327339 2.479014 4.601653 4.056222 6.695680 6.445705 6.433123 3.381947 2.512088 3.171501 3.461241 1.025272 2.465808 3.822135 1.851793 4.209948 3.407811 3.823486 4.480334 5.118782 3.555157 5.626657 5.892252 2.058235 2.493976 4.414679 3.023714 5.931803 2.979349 4.654538 5.725959 0.000000 4.852935 6.090297 5.981840 6.066015 12.042675 11.391198 10.778831 4.772270 5.938748 4.615493 9.700340 5.664858 6.594530 8.687123 7.941533 10.071200 3.392223 3.891994 2.144869 3.395500 5.407100 1.083149 2.152451 5.435386 7.704396 9.768374 9.163396 10.966327 9.066534 2.479660 4.286603 6.508235 0.000000 5.678923 5.606744 4.646590 5.372049 11.818031 11.547941 10.504458 6.182463 6.392276 5.743978 9.550053 6.352069 7.139340 8.847457 8.090835 9.943907 3.866583 3.402203 3.391257 2.144867 4.629999 2.150735 1.083378 6.236981 7.968126 9.742650 9.111758 10.870993 8.993017 4.293150 2.462203 6.919753 2.489968 0.000000 4.747977 4.788408 6.327012 6.766967 5.930282 4.784072 4.775718 5.216803 5.674544 2.419392 5.473345 3.230801 1.012403 2.402487 3.223698 4.559801 5.031869 5.470669 5.409521 6.215484 5.725430 6.164138 6.535213 2.036644 2.021611 3.720444 4.282452 4.689952 5.820399 5.436815 6.814061 3.466468 6.721359 7.327945 0.000000 5.464531 4.207561 5.764397 4.849948 6.687346 7.516765 7.506617 6.568169 4.421368 7.177385 2.018841 4.970521 5.942528 5.845523 3.728398 4.265558 6.510254 6.346389 7.844601 7.597308 5.167985 8.879296 8.769823 6.031505 5.061423 5.416441 3.226265 6.707152 1.086568 8.180106 7.776849 4.010852 9.892462 9.717579 6.901427 0.000000 4.220894 3.830978 5.816407 4.818064 6.535101 6.835605 7.111990 5.147281 3.447983 5.751647 2.095662 3.547080 4.627123 4.923529 2.671755 3.948416 5.561146 5.749635 6.775623 7.100724 4.920460 7.950180 8.089684 4.615422 3.943627 4.818575 2.700950 6.254044 1.090883 6.932621 7.510636 2.646401 8.885587 9.110799 5.605832 1.787879 0.000000 4.049654 2.436525 4.187688 3.455924 6.545518 7.115314 6.833971 5.326662 3.198940 5.658033 2.097793 3.525242 4.607276 4.919185 2.666639 3.951373 4.859201 4.631181 6.209291 5.877045 3.501160 7.179841 7.037544 4.559927 3.934567 4.819599 2.700659 6.257711 1.089508 6.637899 6.099292 2.596282 8.204626 7.982475 5.578844 1.789528 1.785761 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4584,-.0968,-1.6234;1.0857,1.3775,.7615;2.1736,1.8803,2.5618;2.8908,2.5972,.652;-6.1831,.3745,.8036;-5.8659,-1.6015,-.0404;-5.1905,-1.1563,1.9824;3.0238,-.9662,-2.6364;2.3788,1.3432,-1.8167;1.1329,-2.7299,-.7339;-2.3573,2.576,-.9302;.8378,-.5342,-1.3541;-.9272,-1.8051,-.4759;-3.0704,-1.2149,.1035;-1.5857,.4262,-.749;-3.7909,1.0426,-.1263;3.2896,-.4822,-.0531;3.1763,.2786,1.1275;4.0814,-1.6266,-.0825;3.8973,-.1299,2.2495;2.3396,1.5371,1.2644;4.7887,-2.0201,1.0506;4.6996,-1.2686,2.2141;.4318,-1.7528,-.8586;-1.8839,-.8256,-.3778;-3.9556,-.2274,.1932;-2.5649,1.3195,-.5995;-5.3258,-.6463,.7418;-1.0589,2.9511,-1.4524;4.1309,-2.2058,-.9938;3.825,.4465,3.1612;.1868,.2518,-1.256;5.4001,-2.9135,1.0154;5.2462,-1.5632,3.1018;-1.2159,-2.7205,-.1539;-1.1378,4.0176,-1.6447;-.8508,2.4124,-2.3779;-.2772,2.7496,-.7207; 0.2789889 0.0860689 0.0826025 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 707 707 707 707 MxSgAt= 38 MxSgA2= 38. 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 NBasis= 700 RedAO= T EigKep= 1.15D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 5.03D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 38 MxSgA2= 38. 1 1.46688856e+00 -1.53873455e-01 1.01050907e+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 35 36 37 38 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002748990 0.001416834 0.000694928 0.016364569 -0.001812764 -0.004364622 -0.000965265 0.001555797 0.016012223 -0.005389512 -0.014141637 -0.003333679 0.008022688 -0.007338324 0.008366470 0.008353220 0.001651447 -0.013462977 0.001037891 0.013442748 0.006003934 -0.002930957 0.003118990 -0.013846189 0.000949996 -0.014033756 0.003953838 -0.008209733 0.013142092 -0.003852851 0.005210446 -0.010724403 0.003564224 0.004580054 -0.005105379 0.001139336 0.000957529 0.006002736 -0.000771734 0.003920887 0.012034664 -0.001488910 -0.011090162 -0.004694809 -0.002042154 0.009999082 -0.006867499 0.003799295 -0.002003185 0.000308643 0.000560704 0.000123214 0.001121470 0.000428196 -0.000905733 0.003058412 -0.004939783 -0.002411121 0.000163926 0.005422041 -0.005833571 0.008620771 -0.004698553 -0.002354837 0.003745301 -0.002510287 -0.003293504 0.002669572 0.003254016 0.003421726 -0.003081406 0.001126402 -0.000556831 0.000506605 -0.000630755 0.000779099 0.000306410 0.001242386 -0.000160689 0.001980856 -0.000283306 -0.007251313 -0.003377057 0.000544806 -0.010996169 -0.006190865 -0.001941991 0.001565951 -0.000997651 -0.000950010 0.001222476 -0.001568363 0.001115547 0.000573444 -0.000977197 0.001611979 -0.000704979 0.001176114 -0.000727961 -0.000972511 0.000875029 0.000926769 -0.000295542 0.001731076 -0.000407846 0.001146543 -0.001221619 0.000525962 0.000904426 0.001327882 -0.001221110 -0.000058635 0.002175357 0.001181661 0.016364569 0.005465053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2073.23594031982 -2073.23594512304 -0.000004803220 -2073.23594508136 0.000000041676 -2073.23594518171 -0.000000100350 -2073.23594518318 -0.000000001468 -2073.23594518483 -0.000000001643 -2073.23594518503 -0.000000000206 -2073.23594518497 0.000000000057 -2073.23594518474 0.000000000236 -2073.23594518483 -0.000000000091 -2073.23594518 10 2.067186319956e+03 -1.142789384827e+04 4.016489198823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108070.300S Mon Jun 5 15:05:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.658973 -0.063375 -0.124446 0.009072 -0.093287 -0.093436 -0.086954 0.010517 -0.228114 -0.209510 -0.095719 -0.625095 -0.503747 -0.019607 -0.363808 -0.147623 -0.592154 -0.167608 0.080094 -0.190866 0.504688 -0.283404 -0.093014 0.337207 0.082509 -0.404553 0.271983 0.621757 -0.206570 0.197329 0.153024 0.477820 0.144380 0.142816 0.372486 0.176370 0.172456 0.179407 -0.00000 -89.10410 -24.74115 -24.73937 -24.73421 -24.72962 -24.72903 -24.72900 -19.21156 -19.14928 -19.14890 -19.13783 -14.40503 -14.38541 -14.37071 -14.36303 -14.36058 -10.46247 -10.45078 -10.35831 -10.35694 -10.34813 -10.31287 -10.25909 -10.25498 -10.25334 -10.22908 -10.22655 -10.22548 -10.22318 -8.16483 -6.12821 -6.12686 -6.12588 -1.34662 -1.33870 -1.25851 -1.25589 -1.25041 -1.24820 -1.15959 -1.14902 -1.10968 -1.07595 -1.04721 -1.00558 -0.96396 -0.95420 -0.93012 -0.92118 -0.82952 -0.81654 -0.79529 -0.76683 -0.74804 -0.73746 -0.71949 -0.68952 -0.67867 -0.66675 -0.64563 -0.63466 -0.63004 -0.62589 -0.61969 -0.61689 -0.60933 -0.60454 -0.57883 -0.57203 -0.55927 -0.54488 -0.53956 -0.53190 -0.51911 -0.51777 -0.50372 -0.50303 -0.49572 -0.49109 -0.48997 -0.48774 -0.48251 -0.47763 -0.47441 -0.47151 -0.46623 -0.45594 -0.45323 -0.45075 -0.44544 -0.44387 -0.44100 -0.43081 -0.42418 -0.41996 -0.41698 -0.41317 -0.40099 -0.39641 -0.38979 -0.38156 -0.36216 -0.35197 -0.34491 -0.33711 -0.33019 -0.32728 -0.32446 -0.31829 -0.31093 -0.30901 -0.30424 -0.09545 -0.08744 -0.07222 -0.06370 -0.01754 -0.01217 -0.00567 0.00420 0.00737 0.01319 0.01586 0.02229 0.02629 0.03038 0.03472 0.03561 0.04012 0.04259 0.05202 0.05243 0.05421 0.05766 0.06041 0.06621 0.06689 0.06992 0.07287 0.07749 0.07870 0.08253 0.08297 0.08810 0.09257 0.09475 0.09818 0.10014 0.10057 0.10695 0.11074 0.11169 0.11522 0.11876 0.12148 0.12735 0.12995 0.13117 0.13746 0.13912 0.14280 0.14710 0.14839 0.15233 0.15275 0.15940 0.16034 0.16267 0.16668 0.16754 0.16869 0.17183 0.17309 0.18027 0.18280 0.18527 0.18731 0.19122 0.19218 0.19417 0.19650 0.19991 0.20119 0.20500 0.20608 0.20970 0.21187 0.21836 0.22018 0.22093 0.22651 0.22891 0.23116 0.23388 0.23555 0.23940 0.24105 0.24319 0.24422 0.24737 0.25147 0.25284 0.25802 0.26076 0.26430 0.26564 0.26862 0.27186 0.27571 0.27772 0.28019 0.28432 0.28731 0.29085 0.29265 0.29897 0.30210 0.30424 0.30759 0.30968 0.31310 0.31471 0.31936 0.32196 0.32672 0.33051 0.33222 0.33703 0.33944 0.34251 0.34532 0.35186 0.35795 0.36090 0.36322 0.36553 0.36846 0.36959 0.37310 0.37474 0.37944 0.37982 0.38695 0.39071 0.39587 0.39876 0.40392 0.41037 0.41146 0.41487 0.41671 0.42052 0.42840 0.43275 0.43514 0.43927 0.44467 0.45060 0.45347 0.45899 0.46179 0.47013 0.47393 0.48273 0.48941 0.49347 0.49757 0.50010 0.50477 0.50699 0.51720 0.52017 0.52378 0.52812 0.53229 0.53644 0.54505 0.55056 0.55521 0.56499 0.56903 0.57507 0.58302 0.58962 0.59566 0.59791 0.60048 0.60964 0.62128 0.62934 0.63540 0.64174 0.64501 0.65518 0.66070 0.66338 0.67615 0.67630 0.68898 0.69437 0.69667 0.69957 0.70963 0.71353 0.72100 0.72601 0.72954 0.73239 0.74043 0.74831 0.75645 0.76224 0.77391 0.77936 0.78590 0.80212 0.80789 0.81530 0.82225 0.82548 0.83209 0.84072 0.85387 0.85937 0.86612 0.87385 0.88074 0.88760 0.89409 0.89541 0.91475 0.91711 0.92798 0.93426 0.93671 0.94238 0.94802 0.95360 0.95640 0.96916 0.97670 0.98758 0.99028 0.99527 1.00030 1.00604 1.00774 1.03096 1.03359 1.03706 1.04462 1.05308 1.05601 1.06394 1.06711 1.07245 1.08218 1.08344 1.10231 1.11983 1.12895 1.12988 1.13181 1.15970 1.17146 1.17920 1.18786 1.19332 1.20138 1.20998 1.21523 1.23028 1.24104 1.24357 1.25049 1.25519 1.27147 1.27901 1.29218 1.29245 1.30041 1.30387 1.30896 1.31782 1.32604 1.34497 1.35272 1.36095 1.37418 1.38609 1.39163 1.40404 1.40951 1.41071 1.41469 1.42970 1.43074 1.43791 1.44661 1.45580 1.46198 1.46499 1.47298 1.47712 1.48035 1.49004 1.49210 1.49441 1.50861 1.51655 1.52157 1.52377 1.52736 1.53330 1.53586 1.54486 1.56672 1.56898 1.58397 1.58834 1.59326 1.61369 1.61705 1.62324 1.62626 1.63511 1.64123 1.64564 1.66199 1.66849 1.67666 1.68425 1.69716 1.70236 1.70611 1.71431 1.71896 1.73048 1.74414 1.74669 1.76217 1.76981 1.77498 1.78410 1.79962 1.80844 1.82019 1.82849 1.83316 1.84186 1.85969 1.86839 1.88524 1.89391 1.90082 1.91056 1.91275 1.91797 1.92490 1.93243 1.94394 1.94888 1.95776 1.97646 1.98829 2.01659 2.01920 2.03022 2.03937 2.04872 2.05956 2.07510 2.07641 2.08584 2.08948 2.10198 2.13416 2.13931 2.16597 2.17795 2.19157 2.20448 2.21576 2.22632 2.24228 2.25003 2.26398 2.27277 2.30777 2.31298 2.34661 2.35913 2.37187 2.37941 2.38680 2.42068 2.43380 2.46280 2.49409 2.50093 2.50430 2.51646 2.53680 2.54879 2.55760 2.57757 2.58292 2.60772 2.64321 2.65000 2.66962 2.67105 2.70602 2.71255 2.71864 2.72058 2.72579 2.72788 2.74521 2.75057 2.76416 2.77025 2.77219 2.79067 2.79153 2.79573 2.80296 2.80928 2.81982 2.83030 2.83505 2.84412 2.84689 2.85592 2.86970 2.87395 2.87936 2.89501 2.90606 2.91209 2.91746 2.92127 2.92717 2.95189 2.95417 2.97016 2.98410 2.99775 3.00331 3.00830 3.03021 3.04698 3.06401 3.06998 3.10037 3.12195 3.13367 3.17549 3.20385 3.21336 3.22750 3.30041 3.32499 3.34494 3.35077 3.37020 3.40737 3.43589 3.46473 3.50215 3.50487 3.52878 3.53698 3.55360 3.55768 3.59925 3.60630 3.63713 3.66277 3.69470 3.69634 3.71907 3.72984 3.73170 3.73247 3.73413 3.73763 3.75418 3.75459 3.75514 3.76388 3.76887 3.77829 3.78274 3.79835 3.83958 3.86334 3.87358 3.89020 3.89135 3.89566 3.91344 3.92413 3.92740 3.94367 3.95385 3.96131 3.98320 4.00153 4.00587 4.07428 4.08291 4.09241 4.11533 4.15006 4.15680 4.17833 4.19241 4.19906 4.32249 4.35528 4.44542 4.48175 4.64850 4.66262 4.67412 4.73875 4.80277 4.89158 4.92430 4.93434 4.93612 4.95259 4.98587 4.98944 5.05163 5.08538 5.09065 5.10527 5.13286 5.17471 5.21408 5.25597 5.30445 5.32802 5.37625 5.78754 5.82117 6.30143 6.32244 6.33077 6.33989 6.36027 6.36068 6.37356 6.39337 6.41036 6.41511 6.41924 6.46106 6.47866 6.51010 6.72078 6.75147 6.77398 6.78103 8.20887 17.37122 17.43142 17.60181 23.48578 23.51178 23.59233 23.77219 23.82871 23.85108 23.86440 23.89579 23.90211 23.91730 24.01901 24.04610 24.14865 35.49712 35.55978 35.61636 35.67324 35.69844 49.88456 49.92888 49.93277 50.01570 66.72712 66.75312 66.76102 66.76412 66.81690 66.81822 189.32314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.560851 -0.044177 -0.112408 0.010545 -0.104642 -0.089878 -0.092314 -0.004703 -0.249261 -0.204391 -0.097684 -0.458407 -0.471638 -0.021539 -0.322349 -0.142739 -0.219735 -0.177214 0.057711 -0.257349 0.259822 -0.277934 -0.106947 0.262772 0.007083 -0.425075 0.195178 0.741031 -0.197590 0.197915 0.155557 0.438248 0.147762 0.146095 0.365534 0.177134 0.171858 0.182877 -0.00000 1.47510489e+00 -2.27440304e-01 1.05089480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7493 -0.5781 2.6711 4.6397 -180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893 -5.3660 2.0765 3.2894 -8.4676 24.1096 -6.7893 162.3539 42.6877 51.4730 -8.7661 -56.6089 64.9471 -22.2714 16.1485 2.6555 -17.5023 -11583.6093 -2376.8584 -1914.2433 -158.2777 299.8357 93.9100 -39.3754 118.6937 -13.4657 -2314.4861 -2144.2525 -725.1326 -43.9807 23.4180 13.5428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2073.2359452 2.828E-9 6.472E-6 -2.583239,5.6119387,-3.0286997,-13.3157959,-13.7377959,2.9742959 C01 [X(C13H9F6N5O4S1)] -1.5176943 0.6487931 0.7795607 -0.000008916 -0.000014413 -0.000011319 -0.000015090 -0.000004422 0.000004324 0.000003526 -0.000003697 0.000000354 0.000003473 0.000004279 0.000000162 -0.000003793 0.000002738 -0.000003067 0.000002975 0.000004382 -0.000007561 -0.000001195 -0.000002419 -0.000004710 0.000008344 -0.000005786 0.000018882 0.000001115 0.000019495 -0.000002204 0.000004430 -0.000001867 -0.000006317 0.000004247 0.000005342 -0.000011203 -0.000004875 -0.000007235 -0.000005727 0.000002365 -0.000002064 0.000007861 -0.000000415 0.000006739 -0.000006727 -0.000013678 0.000000125 -0.000003802 0.000008522 0.000006572 0.000004265 0.000007068 -0.000008429 -0.000001592 -0.000014475 0.000018687 -0.000000544 -0.000003298 0.000001275 0.000006118 0.000005007 -0.000003470 -0.000003076 0.000012628 -0.000005904 -0.000004124 0.000000615 -0.000000698 -0.000002726 -0.000002977 0.000000553 0.000000475 -0.000004109 0.000011440 0.000009683 0.000012502 0.000003532 0.000003701 -0.000011404 -0.000013732 0.000002092 -0.000003894 -0.000007363 0.000002568 0.000002171 -0.000002232 0.000014638 0.000000404 0.000002566 0.000006432 -0.000000433 0.000000383 -0.000000714 -0.000000878 -0.000000264 -0.000000760 0.000008172 -0.000002622 -0.000001909 -0.000000489 -0.000001268 -0.000000580 0.000001652 0.000000844 -0.000000243 0.000000116 0.000000118 -0.000002456 -0.000000311 0.000000467 0.000001862 0.000000795 -0.000001201 -0.000000606 0.000000101 -0.000000453 -0.000001451 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2028,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.7911;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization tritosulfuron CONF4 gas EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2029,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.791;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; Optimization tritosulfuron CONF4 gas 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 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/gas/CONF4/opt-b3lyp-pople.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 R36 R37 R38 R39 1 1 1 1 2 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4498 1.4551 1.7 1.8181 1.3604 1.3523 1.3426 1.3344 1.3476 1.3482 1.2091 1.3158 1.4488 1.3767 1.0253 1.4128 1.3727 1.0124 1.3382 1.3292 1.3393 1.3339 1.3199 1.343 1.4091 1.3919 1.3948 1.5174 1.3925 1.081 1.3934 1.0811 1.3879 1.0831 1.0834 1.5342 1.0866 1.0909 1.0895 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 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 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 121.4659 109.1564 107.3421 102.9173 110.4581 104.1526 118.6368 124.4621 115.0377 117.1842 131.5578 113.1967 115.0679 113.4882 115.5553 113.4279 124.9208 114.5907 120.4885 118.3074 124.5913 117.0914 120.2714 118.9739 120.753 121.1034 119.183 119.7127 105.7409 107.6018 112.1836 106.7176 111.3895 112.7897 119.7698 119.5642 120.6655 120.0474 119.4677 120.484 125.5537 119.9959 114.45 115.8499 119.4651 124.6838 127.9805 114.5872 117.4321 119.7022 115.437 124.8607 108.1559 108.1362 112.4244 107.8312 110.1127 110.0426 104.6439 110.4159 110.6742 110.3875 110.6443 109.9715 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 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 D77 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 7 63.2941 -137.934 -166.4195 -7.6476 -51.1007 107.6712 169.6693 -10.3996 35.2299 -144.839 -74.6549 105.2762 0.0628 -179.8298 -179.9522 61.2672 -60.7373 -11.4101 168.3717 -169.7689 10.0129 172.0098 -7.7852 -2.8137 177.3913 -175.9579 3.6573 -1.2109 178.4043 179.2564 -0.3361 -0.1897 179.9748 -178.8869 0.692 179.5338 -0.5844 0.2822 -179.8864 -179.9758 0.1378 -178.7716 0.042 1.3011 -179.8853 179.0028 -1.4699 -1.0628 178.4645 -0.6769 179.6662 -179.5798 0.7633 47.6703 165.9878 -74.0347 -133.503 -15.1855 104.792 0.1702 179.9055 -179.3486 0.3867 -0.1941 -179.8415 179.461 -0.1864 0.4565 -179.8997 -179.2758 0.368 -179.506 -58.8352 59.8971 0.6402 121.3109 -119.9568 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|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. 0.00025 0.00261 0.00422 0.00459 0.00504 0.00662 0.00790 0.01197 0.01232 0.01530 0.01581 0.01747 0.01817 0.01929 0.01982 0.02236 0.02516 0.02609 0.02643 0.02722 0.02759 0.03186 0.03261 0.04673 0.05522 0.06559 0.08406 0.08481 0.09069 0.11081 0.11241 0.11471 0.11654 0.11828 0.12001 0.12203 0.12314 0.12544 0.12707 0.12799 0.13330 0.13608 0.14457 0.15668 0.17263 0.17607 0.18438 0.18494 0.18668 0.18988 0.19324 0.19646 0.20134 0.21553 0.21994 0.22825 0.22876 0.23310 0.23416 0.23667 0.24180 0.24309 0.25213 0.25499 0.25938 0.26344 0.26914 0.27965 0.29087 0.31384 0.32736 0.33139 0.33956 0.34269 0.34377 0.34696 0.35304 0.35690 0.35758 0.35928 0.36157 0.36289 0.36624 0.37942 0.38052 0.38423 0.39082 0.40399 0.41843 0.43141 0.44193 0.45585 0.46301 0.46479 0.47560 0.50605 0.50698 0.52092 0.52132 0.54765 0.55592 0.58389 0.60418 0.62094 0.64641 0.74873 0.85249 0.96614 Angle between quadratic step and forces= 73.56 degrees. 1 2 0.00024173 0.00000007 0.00000003 0.00000001 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 R36 R37 R38 R39 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 A62 A63 A64 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 D77 2.73967 2.74977 3.21255 3.43562 2.57082 2.55545 2.53710 2.52172 2.54656 2.54770 2.28485 2.48647 2.73789 2.60167 1.93748 2.66990 2.59404 1.91316 2.52891 2.51188 2.53089 2.52064 2.49423 2.53790 2.66279 2.63038 2.63583 2.86753 2.63136 2.04273 2.63312 2.04302 2.62281 2.04686 2.04729 2.89922 2.05332 2.06147 2.05887 2.11998 1.90514 1.87347 1.79625 1.92786 1.81781 2.07060 2.17227 2.00779 2.04525 2.29612 1.97566 2.00831 1.98074 2.01682 1.97969 2.18028 1.99998 2.10292 2.06485 2.17453 2.04363 2.09913 2.07649 2.10754 2.11365 2.08014 2.08938 1.84553 1.87801 1.95797 1.86257 1.94411 1.96855 2.09038 2.08679 2.10601 2.09522 2.08510 2.10284 2.19133 2.09432 1.99753 2.02196 2.08506 2.17614 2.23368 1.99992 2.04958 2.08920 2.01476 2.17923 1.88768 1.88733 1.96218 1.88201 1.92183 1.92061 1.82638 1.92712 1.93163 1.92663 1.93111 1.91936 1.10469 -2.40740 -2.90457 -0.13348 -0.89188 1.87922 2.96129 -0.18151 0.61488 -2.52792 -1.30297 1.83742 0.00110 -3.13862 -3.14076 1.06932 -1.06007 -0.19914 2.93864 -2.96303 0.17476 3.00214 -0.13588 -0.04911 3.09606 -3.07104 0.06383 -0.02113 3.11374 3.12861 -0.00587 -0.00331 3.14115 -3.12216 0.01208 3.13346 -0.01020 0.00493 -3.13961 -3.14117 0.00241 -3.12015 0.00073 0.02271 -3.13959 3.12419 -0.02566 -0.01855 3.11479 -0.01181 3.13577 -3.13426 0.01332 0.83200 2.89703 -1.29215 -2.33007 -0.26504 1.82897 0.00297 3.13994 -3.13022 0.00675 -0.00339 -3.13883 3.13219 -0.00325 0.00797 -3.13984 -3.12895 0.00642 -3.13297 -1.02687 1.04540 0.01117 2.11728 -2.09364 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00000 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00006 0.00001 -0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00025 0.00021 0.00026 0.00021 0.00027 0.00022 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00033 -0.00033 0.00059 0.00060 0.00059 -0.00030 -0.00024 -0.00026 -0.00021 0.00045 0.00040 -0.00015 -0.00021 -0.00046 -0.00045 0.00016 0.00016 -0.00005 -0.00005 0.00008 0.00004 -0.00003 -0.00003 0.00010 0.00010 -0.00002 0.00001 -0.00008 -0.00007 -0.00012 -0.00022 -0.00006 -0.00017 0.00008 0.00007 0.00004 0.00002 0.00003 -0.00000 0.00013 0.00009 -0.00000 0.00003 0.00000 -0.00011 -0.00008 -0.00010 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00007 0.00008 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 -0.00003 -0.00003 0.00001 -0.00001 -0.00006 0.00001 -0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00025 0.00021 0.00026 0.00021 0.00027 0.00022 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00033 -0.00033 0.00059 0.00060 0.00059 -0.00030 -0.00024 -0.00026 -0.00021 0.00045 0.00040 -0.00015 -0.00021 -0.00046 -0.00045 0.00016 0.00016 -0.00005 -0.00005 0.00008 0.00004 -0.00003 -0.00003 0.00010 0.00010 -0.00002 0.00001 -0.00008 -0.00007 -0.00012 -0.00022 -0.00006 -0.00017 0.00008 0.00007 0.00004 0.00002 0.00003 -0.00000 0.00013 0.00009 -0.00000 0.00003 0.00000 -0.00011 -0.00008 -0.00010 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00007 0.00008 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 2.73964 2.74974 3.21256 3.43562 2.57076 2.55546 2.53710 2.52170 2.54659 2.54768 2.28485 2.48645 2.73788 2.60169 1.93750 2.66991 2.59403 1.91316 2.52889 2.51189 2.53091 2.52065 2.49420 2.53792 2.66278 2.63039 2.63581 2.86756 2.63135 2.04273 2.63313 2.04302 2.62281 2.04685 2.04729 2.89923 2.05332 2.06147 2.05887 2.11998 1.90514 1.87347 1.79625 1.92787 1.81778 2.07062 2.17229 2.00780 2.04521 2.29614 1.97566 2.00833 1.98072 2.01681 1.97968 2.18030 2.00000 2.10289 2.06489 2.17448 2.04365 2.09915 2.07649 2.10752 2.11365 2.08013 2.08939 1.84553 1.87800 1.95801 1.86257 1.94413 1.96851 2.09038 2.08678 2.10601 2.09521 2.08511 2.10285 2.19134 2.09432 1.99752 2.02197 2.08503 2.17616 2.23371 1.99990 2.04958 2.08921 2.01474 2.17923 1.88768 1.88735 1.96218 1.88200 1.92181 1.92061 1.82638 1.92711 1.93165 1.92662 1.93110 1.91936 1.10494 -2.40719 -2.90431 -0.13326 -0.89161 1.87944 2.96132 -0.18153 0.61490 -2.52795 -1.30295 1.83739 0.00077 -3.13895 -3.14017 1.06991 -1.05947 -0.19944 2.93840 -2.96329 0.17455 3.00259 -0.13548 -0.04926 3.09586 -3.07150 0.06338 -0.02097 3.11391 3.12857 -0.00592 -0.00323 3.14120 -3.12220 0.01205 3.13355 -0.01010 0.00491 -3.13960 -3.14125 0.00233 -3.12027 0.00051 0.02264 -3.13976 3.12427 -0.02559 -0.01851 3.11481 -0.01178 3.13576 -3.13413 0.01342 0.83200 2.89706 -1.29215 -2.33018 -0.26511 1.82886 0.00300 3.13996 -3.13018 0.00678 -0.00336 -3.13879 3.13225 -0.00318 0.00791 -3.13991 -3.12900 0.00636 -3.13303 -1.02694 1.04531 0.01108 2.11717 -2.09376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001110 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.417345e-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 R36 R37 R38 R39 1 1 1 1 2 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4498 1.4551 1.7 1.8181 1.3604 1.3523 1.3426 1.3344 1.3476 1.3482 1.2091 1.3158 1.4488 1.3767 1.0253 1.4128 1.3727 1.0124 1.3382 1.3292 1.3393 1.3339 1.3199 1.343 1.4091 1.3919 1.3948 1.5174 1.3925 1.081 1.3934 1.0811 1.3879 1.0831 1.0834 1.5342 1.0866 1.0909 1.0895 -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 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 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 121.4659 109.1564 107.3421 102.9173 110.4581 104.1526 118.6368 124.4621 115.0377 117.1842 131.5578 113.1967 115.0679 113.4882 115.5553 113.4279 124.9208 114.5907 120.4885 118.3074 124.5913 117.0914 120.2714 118.9739 120.753 121.1034 119.183 119.7127 105.7409 107.6018 112.1836 106.7176 111.3895 112.7897 119.7698 119.5642 120.6655 120.0474 119.4677 120.484 125.5537 119.9959 114.45 115.8499 119.4651 124.6838 127.9805 114.5872 117.4321 119.7022 115.437 124.8607 108.1559 108.1362 112.4244 107.8312 110.1127 110.0426 104.6439 110.4159 110.6742 110.3875 110.6443 109.9715 -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 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 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 63.2941 -137.934 -166.4195 -7.6476 -51.1007 107.6712 169.6693 -10.3996 35.2299 -144.839 -74.6549 105.2762 0.0628 -179.8298 -179.9522 61.2672 -60.7373 -11.4101 168.3717 -169.7689 10.0129 172.0098 -7.7852 -2.8137 177.3913 -175.9579 3.6573 -1.2109 178.4043 179.2564 -0.3361 -0.1897 179.9748 -178.8869 0.692 179.5338 -0.5844 0.2822 -179.8864 -179.9758 0.1378 -178.7716 0.042 1.3011 -179.8853 179.0028 -1.4699 -1.0628 178.4645 -0.6769 179.6662 -179.5798 0.7633 47.6703 165.9878 -74.0347 -133.503 -15.1855 104.792 0.1702 179.9055 -179.3486 0.3867 -0.1941 -179.8415 179.461 -0.1864 0.4565 -179.8997 -179.2758 0.368 -179.506 -58.8352 59.8971 0.6402 121.3109 -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|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 700 A 700 1130 729 112 112 3271.0294346684 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470503644 0.000000 3.121757 0.000000 4.637445 2.162769 0.000000 3.552729 2.181259 2.162330 0.000000 8.988141 7.337745 8.671346 9.343324 0.000000 8.605988 7.605376 9.139333 9.735868 2.171953 0.000000 8.522264 6.877586 7.986616 9.009176 2.172176 2.178583 0.000000 1.449773 4.560149 5.987246 4.850701 9.919540 9.282723 9.425681 0.000000 1.455115 2.884475 4.416083 2.815829 9.006115 8.933166 8.830343 2.534081 0.000000 3.079202 4.371448 5.761852 5.778322 8.094752 7.123042 7.059718 3.210236 4.394932 0.000000 5.551067 4.018939 5.762525 5.481385 4.742300 5.527490 5.517305 6.664374 4.973513 6.353939 0.000000 1.700007 2.862138 4.790481 4.247909 7.400955 6.914076 6.918066 2.570873 2.472519 2.300684 4.478970 0.000000 3.961955 3.963799 5.694256 5.935401 5.831945 4.962019 4.963809 4.580593 4.758080 2.272905 4.630865 2.345579 0.000000 5.899104 4.942325 6.566797 7.097066 3.564439 2.825777 2.833453 6.686391 6.318628 4.545789 3.993505 4.226352 2.297200 0.000000 4.170414 3.212887 5.216112 5.168610 4.852749 4.788908 4.791599 5.171877 4.206915 4.165587 2.291233 2.676150 2.342359 2.371574 0.000000 6.526314 4.968047 6.595679 6.904158 2.652070 3.362112 3.352720 7.534976 6.404156 6.232579 2.247873 5.041693 4.053638 2.380818 2.372908 0.000000 1.818054 2.996553 3.696571 3.184157 9.549829 9.223663 8.746954 2.641680 2.696662 3.188589 6.481415 2.776101 4.439626 6.403965 5.007770 7.243197 0.000000 2.867718 2.390026 2.372343 2.383980 9.365452 9.309132 8.531858 3.967372 3.230733 4.085545 6.334998 3.505394 4.873551 6.503863 5.120485 7.120226 1.409086 0.000000 2.710897 4.325664 4.788586 4.449457 10.495161 9.947390 9.510622 2.842036 3.837480 3.214814 7.735405 3.651207 5.027187 7.166010 6.064138 8.312607 1.391939 2.431722 0.000000 4.131645 3.520203 2.666443 3.316958 10.196028 10.135537 9.149454 5.033288 4.583608 4.827229 7.520098 4.744452 5.788750 7.370957 6.273998 8.131902 2.407295 1.394823 2.777018 0.000000 3.320088 1.360420 1.352283 1.342573 8.613945 8.881642 8.029471 4.685195 3.087405 4.863852 5.287345 3.660929 4.987084 6.179763 4.549254 6.305706 2.591504 1.517429 3.854497 2.485139 0.000000 4.034803 5.033863 4.933141 5.008040 11.232740 10.718470 10.059711 4.221301 5.033959 4.129501 8.724220 4.857993 5.920124 7.956767 7.060827 9.185562 2.414646 2.808906 1.392454 2.409271 4.324079 0.000000 4.595902 4.708787 4.051857 4.544930 11.096049 10.808506 9.893445 5.140699 5.334292 4.852550 8.629419 5.308958 6.259793 8.051730 7.152412 9.105393 2.783260 2.427975 2.405087 1.393390 3.787313 1.387931 0.000000 2.726575 3.584866 5.285143 5.220251 7.144574 6.352427 6.327492 3.239994 3.780769 1.209091 5.149984 1.376743 1.412850 3.671554 2.971579 5.116809 3.229607 3.950158 3.733326 4.929870 4.355528 4.764340 5.281114 0.000000 4.575830 3.869123 5.694411 5.964352 4.617185 4.070849 4.075906 5.404339 4.994520 3.585353 3.478479 2.906208 1.372704 1.338239 1.339287 2.681380 5.195068 5.393607 6.026088 6.388187 5.110514 6.927541 7.089221 2.540392 0.000000 6.667549 5.321059 6.900744 7.420387 2.386721 2.364658 2.364133 7.567328 6.828735 5.745890 3.416993 5.046307 3.479633 1.329231 2.632779 1.319889 7.253888 7.210648 8.162547 8.118285 6.625048 8.967268 8.948833 4.762624 2.230623 0.000000 5.318596 3.896476 5.723803 5.741372 3.994082 4.443061 4.437285 6.372356 5.091419 5.485411 1.315784 3.947655 3.529881 2.678230 1.333867 1.342998 6.149795 6.085023 7.288350 7.209566 5.251278 8.243245 8.209020 4.299578 2.261452 2.226053 0.000000 8.154082 6.723323 8.120131 8.834016 1.334438 1.347579 1.348185 9.012768 8.358520 6.945084 4.689423 6.511173 4.708824 2.411980 4.166659 2.441654 8.653536 8.560934 9.493959 9.359765 7.987408 10.212018 10.152038 6.077470 3.623806 1.534200 3.644952 0.000000 4.657238 3.460685 5.263946 4.489255 6.163226 6.769524 6.763032 5.780617 3.812575 6.131416 1.448830 3.969154 4.857140 4.880834 2.673454 3.586749 5.714437 5.633348 7.018148 6.910871 4.574914 8.072899 8.025524 4.970043 4.012316 4.604545 2.378582 5.996814 0.000000 2.764383 5.019457 5.759362 5.226443 10.782725 10.060345 9.841119 2.336749 4.042619 3.054552 8.060153 3.710638 5.100354 7.351515 6.298169 8.605815 2.136283 3.403518 1.080965 3.857812 4.724196 2.155630 3.390027 3.729207 6.201857 8.409237 7.577429 9.740326 7.330629 0.000000 5.005520 3.758941 2.267672 3.434280 10.282312 10.409571 9.232460 6.020806 5.260696 5.701685 7.713310 5.502153 6.393920 7.723790 6.675772 8.316607 3.388342 2.141246 3.858122 1.081122 2.644589 3.386389 2.145619 5.701777 6.836302 8.354792 7.465706 9.528150 7.170127 4.938905 0.000000 2.327339 2.479014 4.601653 4.056222 6.695680 6.445705 6.433123 3.381947 2.512088 3.171501 3.461241 1.025272 2.465808 3.822135 1.851793 4.209948 3.407811 3.823486 4.480334 5.118782 3.555157 5.626657 5.892252 2.058235 2.493976 4.414679 3.023714 5.931803 2.979349 4.654538 5.725959 0.000000 4.852935 6.090297 5.981840 6.066015 12.042675 11.391198 10.778831 4.772270 5.938748 4.615493 9.700340 5.664858 6.594530 8.687123 7.941533 10.071200 3.392223 3.891994 2.144869 3.395500 5.407100 1.083149 2.152451 5.435386 7.704396 9.768374 9.163396 10.966327 9.066534 2.479660 4.286603 6.508235 0.000000 5.678923 5.606744 4.646590 5.372049 11.818031 11.547941 10.504458 6.182463 6.392276 5.743978 9.550053 6.352069 7.139340 8.847457 8.090835 9.943907 3.866583 3.402203 3.391257 2.144867 4.629999 2.150735 1.083378 6.236981 7.968126 9.742650 9.111758 10.870993 8.993017 4.293150 2.462203 6.919753 2.489968 0.000000 4.747977 4.788408 6.327012 6.766967 5.930282 4.784072 4.775718 5.216803 5.674544 2.419392 5.473345 3.230801 1.012403 2.402487 3.223698 4.559801 5.031869 5.470669 5.409521 6.215484 5.725430 6.164138 6.535213 2.036644 2.021611 3.720444 4.282452 4.689952 5.820399 5.436815 6.814061 3.466468 6.721359 7.327945 0.000000 5.464531 4.207561 5.764397 4.849948 6.687346 7.516765 7.506617 6.568169 4.421368 7.177385 2.018841 4.970521 5.942528 5.845523 3.728398 4.265558 6.510254 6.346389 7.844601 7.597308 5.167985 8.879296 8.769823 6.031505 5.061423 5.416441 3.226265 6.707152 1.086568 8.180106 7.776849 4.010852 9.892462 9.717579 6.901427 0.000000 4.220894 3.830978 5.816407 4.818064 6.535101 6.835605 7.111990 5.147281 3.447983 5.751647 2.095662 3.547080 4.627123 4.923529 2.671755 3.948416 5.561146 5.749635 6.775623 7.100724 4.920460 7.950180 8.089684 4.615422 3.943627 4.818575 2.700950 6.254044 1.090883 6.932621 7.510636 2.646401 8.885587 9.110799 5.605832 1.787879 0.000000 4.049654 2.436525 4.187688 3.455924 6.545518 7.115314 6.833971 5.326662 3.198940 5.658033 2.097793 3.525242 4.607276 4.919185 2.666639 3.951373 4.859201 4.631181 6.209291 5.877045 3.501160 7.179841 7.037544 4.559927 3.934567 4.819599 2.700659 6.257711 1.089508 6.637899 6.099292 2.596282 8.204626 7.982475 5.578844 1.789528 1.785761 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4584,-.0968,-1.6234;1.0857,1.3775,.7615;2.1736,1.8803,2.5618;2.8908,2.5972,.652;-6.1831,.3745,.8036;-5.8659,-1.6015,-.0404;-5.1905,-1.1563,1.9824;3.0238,-.9662,-2.6364;2.3788,1.3432,-1.8167;1.1329,-2.7299,-.7339;-2.3573,2.576,-.9302;.8378,-.5342,-1.3541;-.9272,-1.8051,-.4759;-3.0704,-1.2149,.1035;-1.5857,.4262,-.749;-3.7909,1.0426,-.1263;3.2896,-.4822,-.0531;3.1763,.2786,1.1275;4.0814,-1.6266,-.0825;3.8973,-.1299,2.2495;2.3396,1.5371,1.2644;4.7887,-2.0201,1.0506;4.6996,-1.2686,2.2141;.4318,-1.7528,-.8586;-1.8839,-.8256,-.3778;-3.9556,-.2274,.1932;-2.5649,1.3195,-.5995;-5.3258,-.6463,.7418;-1.0589,2.9511,-1.4524;4.1309,-2.2058,-.9938;3.825,.4465,3.1612;.1868,.2518,-1.256;5.4001,-2.9135,1.0154;5.2462,-1.5632,3.1018;-1.2159,-2.7205,-.1539;-1.1378,4.0176,-1.6447;-.8508,2.4124,-2.3779;-.2772,2.7496,-.7207; 0.2789889 0.0860689 0.0826025 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 NBasis= 700 RedAO= T EigKep= 1.15D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 5.03D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.23594518486 -2073.23594518479 0.000000000064 -2073.23594518 2 2.067186320045e+03 -1.142789384960e+04 4.016489200065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11829 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.92% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.57D-14 1.00D-09 XBig12= 2.33D+02 4.83D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.57D-14 1.00D-09 XBig12= 7.38D+01 1.01D+00. 114 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 6.53D-01 5.52D-02. 114 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 4.04D-03 4.16D-03. 114 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 1.90D-05 3.01D-04. 113 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 4.18D-08 2.08D-05. 75 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 7.20D-11 6.65D-07. 6 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 9.27D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 6.57D-14 1.00D-09 XBig12= 1.32D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 765 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.080 -28.767 222.518 3.534 -9.192 186.666 335.029 -56.517 380.650 -2.307 -7.556 298.831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47398.300S Mon Jun 5 16:44:36 2023 -89.10410 -24.74115 -24.73937 -24.73421 -24.72962 -24.72903 -24.72900 -19.21156 -19.14928 -19.14890 -19.13783 -14.40503 -14.38541 -14.37071 -14.36303 -14.36058 -10.46247 -10.45078 -10.35831 -10.35694 -10.34813 -10.31287 -10.25909 -10.25498 -10.25334 -10.22908 -10.22655 -10.22548 -10.22318 -8.16483 -6.12821 -6.12686 -6.12588 -1.34662 -1.33870 -1.25851 -1.25589 -1.25041 -1.24820 -1.15959 -1.14902 -1.10968 -1.07595 -1.04721 -1.00558 -0.96396 -0.95420 -0.93012 -0.92118 -0.82952 -0.81654 -0.79529 -0.76683 -0.74804 -0.73746 -0.71949 -0.68952 -0.67867 -0.66675 -0.64563 -0.63466 -0.63004 -0.62589 -0.61969 -0.61689 -0.60933 -0.60454 -0.57883 -0.57203 -0.55927 -0.54488 -0.53956 -0.53190 -0.51911 -0.51777 -0.50372 -0.50303 -0.49572 -0.49109 -0.48997 -0.48774 -0.48251 -0.47763 -0.47441 -0.47151 -0.46623 -0.45594 -0.45323 -0.45075 -0.44544 -0.44387 -0.44100 -0.43081 -0.42418 -0.41996 -0.41698 -0.41317 -0.40099 -0.39641 -0.38979 -0.38156 -0.36216 -0.35197 -0.34491 -0.33711 -0.33019 -0.32728 -0.32446 -0.31829 -0.31093 -0.30901 -0.30424 -0.09545 -0.08744 -0.07222 -0.06370 -0.01754 -0.01217 -0.00567 0.00420 0.00737 0.01319 0.01586 0.02229 0.02629 0.03038 0.03472 0.03561 0.04012 0.04259 0.05202 0.05243 0.05421 0.05766 0.06041 0.06621 0.06689 0.06992 0.07287 0.07749 0.07870 0.08253 0.08297 0.08810 0.09257 0.09475 0.09818 0.10014 0.10057 0.10695 0.11074 0.11169 0.11522 0.11876 0.12148 0.12735 0.12995 0.13117 0.13746 0.13912 0.14280 0.14710 0.14839 0.15233 0.15275 0.15940 0.16034 0.16267 0.16668 0.16754 0.16869 0.17183 0.17309 0.18027 0.18280 0.18527 0.18731 0.19122 0.19218 0.19417 0.19650 0.19991 0.20119 0.20500 0.20608 0.20970 0.21187 0.21836 0.22018 0.22093 0.22651 0.22891 0.23116 0.23388 0.23555 0.23940 0.24105 0.24319 0.24422 0.24737 0.25147 0.25284 0.25802 0.26076 0.26430 0.26564 0.26862 0.27186 0.27571 0.27772 0.28019 0.28432 0.28731 0.29085 0.29265 0.29897 0.30210 0.30424 0.30759 0.30968 0.31310 0.31471 0.31936 0.32196 0.32672 0.33051 0.33222 0.33703 0.33944 0.34251 0.34532 0.35186 0.35795 0.36090 0.36322 0.36553 0.36846 0.36959 0.37310 0.37474 0.37944 0.37982 0.38695 0.39071 0.39587 0.39876 0.40392 0.41037 0.41146 0.41487 0.41671 0.42052 0.42840 0.43275 0.43514 0.43927 0.44467 0.45060 0.45347 0.45899 0.46179 0.47013 0.47393 0.48273 0.48941 0.49347 0.49757 0.50010 0.50477 0.50699 0.51720 0.52017 0.52378 0.52812 0.53229 0.53644 0.54505 0.55056 0.55521 0.56499 0.56903 0.57507 0.58302 0.58962 0.59566 0.59791 0.60048 0.60964 0.62128 0.62934 0.63540 0.64174 0.64501 0.65518 0.66070 0.66338 0.67615 0.67630 0.68898 0.69437 0.69667 0.69957 0.70963 0.71353 0.72100 0.72601 0.72954 0.73239 0.74043 0.74831 0.75645 0.76224 0.77391 0.77936 0.78590 0.80212 0.80789 0.81530 0.82225 0.82548 0.83209 0.84072 0.85387 0.85937 0.86612 0.87385 0.88074 0.88760 0.89409 0.89541 0.91475 0.91711 0.92798 0.93426 0.93671 0.94238 0.94802 0.95360 0.95640 0.96916 0.97670 0.98758 0.99028 0.99527 1.00030 1.00604 1.00774 1.03096 1.03359 1.03706 1.04462 1.05308 1.05601 1.06394 1.06711 1.07245 1.08218 1.08344 1.10231 1.11983 1.12895 1.12988 1.13181 1.15970 1.17146 1.17920 1.18786 1.19332 1.20138 1.20998 1.21523 1.23028 1.24104 1.24357 1.25049 1.25519 1.27147 1.27901 1.29218 1.29245 1.30041 1.30387 1.30896 1.31782 1.32604 1.34497 1.35272 1.36095 1.37418 1.38609 1.39163 1.40404 1.40951 1.41071 1.41469 1.42970 1.43074 1.43791 1.44661 1.45580 1.46198 1.46499 1.47298 1.47712 1.48035 1.49004 1.49210 1.49441 1.50861 1.51655 1.52157 1.52377 1.52736 1.53330 1.53586 1.54486 1.56672 1.56898 1.58397 1.58834 1.59326 1.61369 1.61705 1.62324 1.62626 1.63511 1.64123 1.64564 1.66199 1.66849 1.67666 1.68425 1.69716 1.70236 1.70611 1.71431 1.71896 1.73048 1.74414 1.74669 1.76217 1.76981 1.77498 1.78410 1.79962 1.80844 1.82019 1.82849 1.83316 1.84186 1.85969 1.86839 1.88524 1.89391 1.90082 1.91056 1.91275 1.91797 1.92490 1.93243 1.94394 1.94888 1.95776 1.97646 1.98829 2.01659 2.01920 2.03022 2.03937 2.04872 2.05956 2.07510 2.07641 2.08584 2.08948 2.10198 2.13416 2.13931 2.16597 2.17795 2.19157 2.20448 2.21576 2.22632 2.24228 2.25003 2.26398 2.27277 2.30777 2.31298 2.34661 2.35913 2.37187 2.37941 2.38680 2.42068 2.43380 2.46280 2.49409 2.50093 2.50430 2.51646 2.53680 2.54879 2.55760 2.57757 2.58292 2.60772 2.64321 2.65000 2.66962 2.67105 2.70602 2.71255 2.71864 2.72058 2.72579 2.72788 2.74521 2.75057 2.76416 2.77025 2.77219 2.79067 2.79153 2.79573 2.80296 2.80928 2.81982 2.83030 2.83505 2.84412 2.84689 2.85592 2.86970 2.87395 2.87936 2.89501 2.90606 2.91209 2.91746 2.92127 2.92717 2.95189 2.95417 2.97016 2.98410 2.99775 3.00331 3.00830 3.03021 3.04698 3.06401 3.06998 3.10037 3.12195 3.13367 3.17549 3.20385 3.21336 3.22750 3.30041 3.32499 3.34494 3.35077 3.37020 3.40737 3.43589 3.46473 3.50215 3.50487 3.52878 3.53698 3.55360 3.55768 3.59925 3.60630 3.63713 3.66277 3.69470 3.69634 3.71907 3.72984 3.73170 3.73247 3.73413 3.73763 3.75418 3.75459 3.75514 3.76388 3.76887 3.77829 3.78274 3.79835 3.83958 3.86334 3.87358 3.89020 3.89135 3.89566 3.91344 3.92413 3.92740 3.94367 3.95385 3.96131 3.98320 4.00153 4.00587 4.07428 4.08291 4.09241 4.11533 4.15006 4.15680 4.17833 4.19241 4.19906 4.32249 4.35528 4.44542 4.48175 4.64850 4.66262 4.67412 4.73875 4.80277 4.89158 4.92430 4.93434 4.93612 4.95259 4.98587 4.98944 5.05163 5.08538 5.09065 5.10527 5.13286 5.17471 5.21408 5.25597 5.30445 5.32802 5.37625 5.78754 5.82117 6.30143 6.32244 6.33077 6.33989 6.36027 6.36068 6.37356 6.39337 6.41036 6.41511 6.41924 6.46106 6.47866 6.51010 6.72078 6.75147 6.77398 6.78103 8.20887 17.37122 17.43142 17.60181 23.48578 23.51178 23.59233 23.77219 23.82871 23.85108 23.86440 23.89579 23.90211 23.91730 24.01901 24.04610 24.14865 35.49712 35.55978 35.61636 35.67324 35.69844 49.88456 49.92888 49.93277 50.01570 66.72712 66.75312 66.76102 66.76412 66.81690 66.81822 189.32314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.560851 -0.044177 -0.112408 0.010545 -0.104642 -0.089878 -0.092314 -0.004703 -0.249261 -0.204391 -0.097684 -0.458407 -0.471638 -0.021539 -0.322349 -0.142739 -0.219735 -0.177214 0.057711 -0.257349 0.259822 -0.277934 -0.106947 0.262772 0.007083 -0.425075 0.195178 0.741031 -0.197590 0.197915 0.155557 0.438248 0.147762 0.146095 0.365534 0.177134 0.171858 0.182877 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C 0.560851 -0.044177 -0.112408 0.010545 -0.104642 -0.089878 -0.092314 -0.004703 -0.249261 -0.204391 -0.097684 -0.020159 -0.106104 -0.021539 -0.322349 -0.142739 -0.219735 -0.177214 0.255626 -0.101792 0.259822 -0.130172 0.039149 0.262772 0.007083 -0.425075 0.195178 0.741031 0.334278 0.00000 1.47510485e+00 -2.27440153e-01 1.05089484e+00 2.60080095e+02 -2.87666462e+01 2.22518393e+02 3.53358621e+00 -9.19244618e+00 1.86666293e+02 -0.0010 -0.0005 0.0007 0.2556 2.3850 3.4953 10.1080 11.6946 24.6508 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 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0903 11.6865 24.6490 41.6313 49.3736 61.6467 75.7693 88.6678 100.5255 103.9505 127.1814 140.4854 151.2252 168.4139 170.1493 186.1487 196.2389 215.0400 224.8051 246.6486 259.9526 270.8071 295.8879 305.2921 310.5731 328.8205 343.8232 350.1594 366.5725 395.1250 435.3433 448.7118 468.8842 494.8561 521.1340 524.4636 533.5538 563.1972 575.7446 591.7389 595.7492 625.6228 642.7912 652.2127 689.0223 696.2682 706.1712 714.6795 738.5931 742.8251 752.3580 753.6528 767.2578 780.9823 783.5473 843.6625 866.4698 901.1471 904.5605 990.7348 998.6926 1009.3324 1020.5864 1038.1471 1046.9849 1055.6667 1095.7741 1106.0263 1125.1944 1126.7041 1137.0232 1141.7284 1164.7231 1178.1071 1188.2715 1194.8258 1209.2185 1223.3074 1243.8561 1254.6574 1291.8167 1315.9802 1327.5506 1339.6870 1372.8153 1420.5910 1449.4701 1470.7182 1486.3482 1495.4714 1504.4558 1510.6741 1522.5887 1555.7689 1601.3751 1615.5017 1623.9402 1632.9353 1790.2312 3058.0674 3143.1827 3172.7824 3180.9672 3196.1494 3215.8190 3222.0706 3337.9123 3598.6165 12.7452 14.2985 8.3235 8.1919 9.1525 10.6191 10.9705 8.9425 4.4382 5.5120 13.5686 7.7617 11.7474 5.9347 9.6459 7.9320 1.9480 12.8421 9.7065 1.9122 8.0677 7.8415 6.2778 14.7711 13.1197 14.3636 10.1646 5.1469 9.3099 10.7901 9.7831 6.3110 9.0655 8.0531 10.4114 16.5978 6.4830 14.4667 11.1800 11.9288 5.4934 7.3281 1.1690 6.3183 5.7981 1.8308 4.3649 10.4061 5.9634 4.6159 8.5970 11.8938 4.9007 4.1328 1.5666 11.9434 5.3916 7.0709 1.4134 1.3717 7.5726 12.0287 1.3411 8.3878 6.9244 5.8908 4.3371 4.0758 3.4434 4.1971 12.8980 9.1902 1.2754 2.0715 6.2940 4.7573 1.1527 2.4233 3.7042 7.3383 3.2348 1.9160 5.9340 10.6151 2.7851 1.8798 6.5618 2.0218 1.2713 1.0672 1.2339 2.3546 2.4748 4.3032 7.0876 5.5231 6.9874 5.4536 8.1775 1.0311 1.1054 1.1075 1.0880 1.0940 1.0931 1.0936 1.0802 1.0773 0.0008 0.0012 0.0030 0.0084 0.0131 0.0238 0.0371 0.0414 0.0264 0.0351 0.1293 0.0903 0.1583 0.0992 0.1645 0.1619 0.0442 0.3499 0.2890 0.0685 0.3212 0.3388 0.3238 0.8111 0.7456 0.9150 0.7080 0.3718 0.7371 0.9925 1.0924 0.7487 1.1743 1.1619 1.6659 2.6899 1.0874 2.7036 2.1835 2.4610 1.1487 1.6899 0.2846 1.5835 1.6218 0.5229 1.2825 3.1316 1.9167 1.5007 2.8671 3.9803 1.6998 1.4852 0.5667 5.0086 2.3849 3.3831 0.6814 0.7933 4.4500 7.2200 0.8230 5.3262 4.4721 3.8679 3.0682 2.9376 2.5686 3.1392 9.8245 7.0583 1.0194 1.6939 5.2361 4.0015 0.9931 2.1366 3.3767 6.8060 3.1806 1.9549 6.1616 11.2248 3.0926 2.2351 8.1225 2.5766 1.6548 1.4062 1.6455 3.1660 3.3803 6.1366 10.7087 8.4928 10.8570 8.5678 15.4414 5.6815 6.4342 6.5689 6.4862 6.5843 6.6603 6.6892 7.0907 8.2199 0.4653 0.0327 1.1856 1.0417 0.7499 1.0730 0.2511 0.8179 1.2455 5.8721 0.6275 0.3784 0.3294 1.3134 3.9251 4.7330 0.1402 3.6480 1.2924 0.6854 4.0577 0.1448 2.9670 1.5632 1.2975 0.0780 6.1379 0.1342 2.4978 6.6774 14.3728 8.7867 0.9761 25.2474 3.5902 1.7183 73.7064 85.2910 12.6984 13.0764 4.2224 54.1219 72.4925 12.9835 5.3884 31.9250 28.9321 77.6609 12.1364 22.5821 14.6383 1.0775 10.1525 23.6061 31.5827 48.3424 91.7098 3.3391 4.0674 2.0306 71.2001 33.4301 0.2620 106.2816 109.2185 10.9097 155.8283 164.1541 60.6531 76.5600 255.4921 533.4859 0.5035 63.9034 270.0487 382.3775 0.4489 17.8059 30.1703 29.9843 210.9126 3.5286 164.7856 126.9104 277.3231 299.6187 21.8800 16.9820 266.2877 44.6325 161.5454 9.0853 296.8191 305.8944 661.3953 2.6641 497.1371 2.8924 429.4874 13.3759 6.2380 9.6503 2.2197 5.9089 0.8411 6.9945 680.7195 94.6045 0.04 0.04 -0.02 -0.13 -0.08 -0.04 -0.24 -0.12 0.04 -0.15 -0.04 0.10 0.05 0.01 -0.05 0.14 -0.14 0.32 0.18 0.29 0.21 0.11 0.08 -0.02 0.02 0.04 0.02 0.04 0.00 -0.12 0.05 0.00 -0.07 0.03 0.00 -0.12 0.03 -0.01 -0.13 0.06 0.01 -0.03 0.03 -0.00 -0.11 0.07 0.02 -0.00 -0.04 0.00 0.01 -0.12 -0.05 0.03 -0.01 0.02 0.01 -0.18 -0.07 0.06 -0.16 -0.07 0.03 -0.06 -0.00 0.03 -0.15 -0.05 0.06 0.03 -0.00 -0.12 0.04 0.00 -0.09 0.07 0.02 0.01 0.05 0.01 -0.06 0.11 0.04 0.12 0.02 -0.01 -0.14 0.06 0.06 -0.01 -0.24 -0.11 0.07 0.02 -0.01 -0.12 -0.03 0.02 0.03 -0.19 -0.07 0.08 0.04 -0.00 -0.11 0.03 -0.01 -0.14 -0.03 -0.01 -0.15 0.06 -0.02 -0.18 0.03 -0.01 -0.01 -0.09 -0.03 -0.07 -0.17 -0.01 -0.02 -0.11 -0.00 0.00 0.21 0.12 0.46 -0.11 0.33 -0.16 0.12 -0.36 -0.08 0.08 -0.00 0.01 0.01 -0.01 -0.02 0.03 -0.02 -0.02 0.04 -0.02 -0.08 0.02 -0.03 -0.08 0.03 -0.02 -0.04 0.06 0.01 0.04 0.03 -0.02 -0.07 0.07 0.01 0.03 -0.03 0.01 0.02 -0.09 0.01 0.01 -0.00 0.02 0.05 -0.13 0.02 0.04 -0.12 -0.01 -0.02 -0.04 0.04 0.08 -0.10 0.03 0.08 0.03 -0.02 -0.05 0.04 -0.01 -0.02 0.07 0.02 0.07 0.04 -0.01 -0.04 0.08 0.03 0.09 0.01 -0.04 -0.16 0.04 0.02 0.05 -0.17 0.02 0.04 0.01 -0.04 -0.09 -0.02 0.05 0.10 -0.13 0.04 0.10 0.03 -0.01 -0.01 0.01 -0.05 -0.18 -0.04 -0.07 -0.16 0.05 -0.03 -0.20 -0.03 -0.01 -0.00 -0.08 -0.19 0.06 -0.10 -0.18 0.07 -0.19 -0.03 0.09 -0.00 0.08 -0.05 -0.02 0.08 -0.05 -0.06 0.06 -0.03 -0.04 0.01 -0.03 -0.07 -0.01 0.01 0.02 0.00 0.16 0.04 -0.01 -0.08 -0.01 -0.04 0.03 0.01 0.00 0.12 -0.00 0.03 0.06 0.01 -0.01 0.01 0.01 0.02 -0.06 0.04 0.01 -0.04 0.02 -0.02 -0.02 0.15 0.09 -0.10 0.12 0.03 -0.06 -0.09 -0.11 0.05 0.25 0.14 -0.14 0.23 0.11 -0.12 0.01 -0.01 0.11 0.00 0.00 0.06 -0.00 0.04 -0.00 0.02 -0.00 -0.04 -0.02 0.07 -0.03 0.06 -0.05 -0.05 0.17 0.12 -0.11 0.10 -0.00 -0.04 -0.02 -0.04 0.00 0.34 0.20 -0.19 0.31 0.15 -0.16 0.01 0.02 0.16 0.08 -0.05 -0.07 0.07 -0.06 -0.04 0.04 -0.05 -0.03 0.01 -0.08 -0.01 -0.08 -0.10 -0.02 -0.07 0.06 -0.07 -0.16 0.02 -0.12 0.00 0.02 -0.06 0.02 0.01 -0.03 -0.02 0.03 -0.02 0.03 -0.11 0.04 0.02 -0.08 -0.05 -0.06 -0.09 -0.13 0.12 0.05 0.28 -0.00 -0.05 -0.04 -0.05 -0.05 -0.15 -0.03 -0.02 -0.10 0.04 0.00 0.05 0.07 0.03 0.14 -0.01 -0.01 0.02 -0.01 0.05 -0.01 0.02 0.01 0.07 0.03 0.14 -0.01 -0.07 0.01 -0.06 0.06 0.10 0.08 0.07 0.17 0.04 -0.04 -0.07 -0.10 -0.01 -0.02 -0.07 0.02 0.01 0.01 0.08 0.03 0.15 0.00 0.01 -0.03 0.11 0.06 0.25 0.02 -0.04 0.10 0.03 0.19 -0.04 0.02 -0.04 -0.01 0.08 0.11 0.12 0.10 0.24 0.04 -0.08 -0.06 -0.21 0.13 0.08 0.34 0.06 0.12 0.21 0.13 -0.02 0.21 0.02 0.00 -0.09 -0.07 -0.02 -0.09 -0.09 0.00 -0.09 -0.06 -0.05 -0.10 -0.02 -0.05 -0.12 0.13 -0.03 -0.11 -0.09 -0.04 -0.04 0.02 -0.01 -0.07 0.02 0.00 -0.11 0.10 0.07 0.16 0.03 0.04 0.09 0.02 -0.00 -0.06 0.12 0.08 0.24 0.10 0.05 0.18 0.08 0.06 0.15 0.04 0.02 0.06 -0.00 0.01 -0.07 -0.09 -0.04 -0.05 0.00 0.01 -0.06 -0.19 -0.10 -0.00 -0.08 -0.03 -0.08 -0.10 -0.04 -0.02 -0.20 -0.10 0.02 0.08 0.05 0.12 0.10 0.06 0.19 0.06 0.02 0.09 0.05 0.04 0.10 0.02 -0.02 -0.04 0.03 0.07 0.11 0.07 0.04 -0.07 -0.27 -0.14 0.01 0.04 0.01 -0.03 -0.10 -0.05 -0.00 -0.29 -0.15 0.05 0.13 0.09 0.29 -0.00 0.06 0.10 0.06 0.06 0.12 0.02 0.09 0.12 -0.08 0.09 0.01 -0.08 -0.04 0.27 0.22 0.18 0.03 -0.14 0.00 -0.16 0.07 0.08 -0.06 0.00 0.06 -0.02 -0.03 0.05 -0.01 -0.01 0.20 -0.04 -0.24 0.09 0.07 0.04 -0.09 -0.05 0.17 -0.09 -0.02 -0.02 -0.06 0.04 0.02 -0.11 0.02 0.02 -0.06 0.02 0.07 -0.11 0.02 0.10 -0.03 -0.00 -0.03 0.07 -0.02 -0.01 0.04 0.01 -0.08 0.04 -0.05 -0.05 -0.04 0.00 0.00 0.05 0.04 -0.13 -0.04 -0.05 -0.11 -0.08 -0.02 0.02 -0.09 -0.00 0.03 -0.10 0.03 0.05 -0.02 0.00 0.11 -0.07 0.00 0.02 0.04 -0.02 0.18 -0.17 -0.05 -0.09 0.07 -0.07 -0.04 -0.07 0.02 -0.08 -0.11 0.06 -0.17 -0.07 -0.07 -0.15 -0.15 -0.02 0.02 -0.12 0.01 0.23 -0.17 -0.07 0.13 -0.20 -0.04 0.18 -0.19 -0.06 -0.06 0.01 0.00 0.09 0.23 -0.23 -0.19 -0.10 0.02 0.21 0.11 0.24 0.01 0.06 -0.11 0.04 0.04 -0.07 -0.16 0.03 0.00 -0.03 0.06 -0.02 -0.12 0.01 0.04 -0.03 -0.12 -0.18 0.12 -0.07 0.07 -0.04 -0.07 0.00 0.00 -0.09 0.05 0.01 -0.04 0.10 0.06 -0.08 0.10 0.09 -0.01 0.14 -0.05 0.02 -0.01 -0.02 0.04 -0.02 -0.06 0.02 -0.01 0.02 0.07 -0.03 0.01 0.06 -0.00 -0.02 0.04 -0.02 0.02 0.07 -0.04 -0.02 -0.10 -0.06 0.02 -0.08 0.10 0.05 -0.01 0.10 0.09 -0.05 0.12 -0.01 0.03 -0.01 0.06 -0.16 -0.15 -0.08 0.00 -0.00 0.05 0.09 -0.04 -0.06 -0.09 0.07 -0.02 0.04 -0.02 0.06 0.09 -0.05 -0.00 -0.11 0.00 0.06 -0.17 -0.26 -0.10 -0.26 -0.13 0.16 -0.10 -0.25 -0.03 0.02 -0.02 0.03 0.13 -0.11 -0.07 -0.00 -0.02 0.13 -0.00 0.05 0.05 0.05 0.04 -0.13 0.01 0.07 0.09 0.05 -0.01 -0.04 0.02 -0.03 -0.10 0.01 -0.05 0.09 0.05 0.37 0.09 -0.03 0.11 0.00 -0.05 0.06 -0.04 -0.09 -0.11 -0.08 -0.09 -0.21 -0.01 -0.08 -0.07 0.03 -0.03 -0.01 0.03 0.06 -0.04 -0.05 -0.01 -0.01 0.10 0.10 -0.08 -0.13 -0.08 0.02 0.00 0.02 -0.02 0.05 0.06 -0.06 -0.10 -0.05 -0.00 0.03 -0.02 0.13 -0.05 -0.09 -0.14 -0.03 -0.05 -0.12 0.03 -0.05 -0.00 -0.01 0.01 -0.01 0.11 -0.01 0.19 0.17 0.16 -0.11 -0.21 -0.14 0.05 -0.05 -0.07 -0.06 0.10 0.10 -0.09 -0.16 -0.10 0.02 -0.03 -0.08 -0.08 0.14 0.00 0.27 0.14 0.06 0.16 0.08 -0.08 0.21 -0.02 0.01 -0.01 0.02 -0.02 -0.05 -0.05 -0.05 0.00 -0.04 0.09 0.06 0.03 0.01 0.03 -0.03 -0.00 0.03 0.08 0.01 -0.01 0.02 0.04 -0.02 -0.03 0.01 0.03 0.03 -0.00 0.01 0.00 -0.03 -0.07 -0.02 -0.03 -0.07 0.04 -0.00 0.08 0.03 -0.00 0.04 0.02 -0.01 0.01 -0.03 -0.04 -0.16 -0.06 -0.02 0.00 0.04 0.05 -0.04 -0.17 -0.10 0.04 0.11 0.10 -0.07 0.00 0.02 -0.01 -0.15 -0.08 0.03 0.03 0.04 -0.04 0.01 -0.01 0.01 0.03 -0.01 0.04 -0.00 -0.02 -0.06 -0.00 -0.03 -0.08 0.02 0.00 -0.01 0.11 0.04 0.22 -0.27 -0.16 0.07 0.21 0.17 -0.10 -0.02 -0.03 -0.04 -0.24 -0.15 0.06 0.08 0.07 -0.06 0.04 0.01 0.11 0.11 0.04 0.24 0.34 0.08 0.25 -0.05 0.05 0.40 -0.01 0.01 0.00 0.01 -0.06 0.01 0.01 -0.04 0.01 -0.06 0.05 0.02 -0.02 -0.04 -0.02 0.08 -0.02 -0.04 -0.01 -0.03 -0.00 0.03 0.04 -0.01 -0.00 0.01 0.04 0.06 0.10 0.27 0.04 0.04 0.10 -0.02 -0.01 -0.08 -0.03 -0.00 -0.10 -0.01 0.00 -0.07 -0.02 0.00 -0.09 0.06 0.05 0.16 -0.05 -0.03 0.01 0.06 0.03 -0.03 -0.16 -0.11 0.03 0.13 0.07 -0.06 0.01 0.00 -0.00 -0.13 -0.10 0.01 0.04 0.01 -0.04 0.01 0.04 0.05 -0.02 0.00 -0.09 0.02 0.02 0.04 0.02 0.03 0.06 0.02 -0.01 -0.00 -0.05 -0.03 -0.18 -0.26 -0.17 0.06 0.22 0.13 -0.09 -0.04 -0.02 -0.17 -0.22 -0.17 0.04 0.09 0.04 -0.06 -0.01 0.02 -0.03 -0.02 -0.01 -0.10 -0.32 0.01 -0.26 0.11 -0.13 -0.38 -0.14 -0.06 0.02 -0.04 0.12 0.05 0.01 0.01 0.05 0.04 -0.00 0.06 -0.08 -0.24 0.08 0.30 -0.12 -0.07 0.33 -0.11 -0.09 -0.19 -0.10 0.03 -0.19 -0.07 -0.03 -0.16 -0.13 0.03 0.12 0.12 -0.07 -0.07 -0.07 0.12 -0.08 0.03 0.05 0.00 0.16 -0.06 0.06 0.11 0.01 0.04 0.17 -0.07 -0.07 0.01 0.00 -0.07 -0.01 0.01 -0.03 0.04 -0.02 -0.05 -0.01 -0.00 -0.02 0.02 0.04 0.02 0.05 -0.05 -0.00 0.02 -0.03 -0.09 -0.09 0.06 0.01 0.11 -0.01 0.03 0.17 -0.07 0.07 0.14 -0.04 0.13 -0.04 -0.04 0.15 0.06 -0.06 -0.02 0.05 -0.03 -0.04 -0.03 0.01 -0.08 -0.07 0.11 0.06 0.08 -0.08 0.02 0.03 -0.05 -0.20 0.06 0.04 0.19 0.05 -0.11 0.16 0.01 -0.03 0.13 0.07 -0.03 0.02 0.00 -0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.03 -0.11 0.10 0.05 0.02 0.01 0.01 -0.15 -0.02 0.06 0.13 0.03 -0.05 -0.15 -0.13 -0.01 0.12 -0.01 -0.12 0.04 0.05 -0.09 0.05 -0.01 0.05 0.02 0.11 0.14 0.06 0.03 0.12 -0.08 -0.07 -0.24 0.09 0.04 0.28 0.01 -0.01 0.00 0.05 0.05 -0.04 0.05 0.06 -0.04 -0.02 -0.00 -0.01 0.02 0.03 -0.03 -0.01 0.02 0.01 -0.09 -0.05 0.01 -0.06 -0.03 -0.00 0.04 0.07 0.05 0.02 -0.01 0.05 -0.04 -0.04 -0.15 0.04 0.01 0.12 -0.02 -0.01 -0.06 -0.01 -0.10 -0.16 -0.05 -0.01 -0.01 0.03 0.02 -0.03 0.06 0.12 0.28 -0.17 -0.11 0.04 -0.11 -0.07 0.02 0.05 -0.02 -0.03 -0.05 -0.15 -0.40 -0.09 -0.31 -0.05 0.07 0.09 -0.18 0.00 0.04 0.08 0.01 -0.08 -0.15 -0.07 0.05 -0.15 0.09 -0.17 -0.17 -0.03 -0.02 0.03 -0.12 -0.03 0.04 0.14 0.02 -0.06 0.19 0.28 -0.03 -0.13 0.06 0.31 -0.05 -0.09 0.01 -0.01 0.05 0.07 -0.01 -0.10 -0.10 0.02 0.05 0.17 -0.07 -0.00 -0.18 0.08 0.09 0.25 -0.03 0.02 -0.03 -0.04 -0.11 0.05 -0.03 -0.10 0.03 0.01 -0.08 0.04 0.02 -0.01 0.02 -0.01 -0.07 -0.10 0.09 0.01 0.02 0.10 0.04 0.01 -0.01 -0.05 0.03 0.01 0.05 0.07 -0.06 0.00 -0.14 0.01 0.05 0.09 -0.03 -0.01 -0.06 -0.08 0.03 -0.12 0.02 -0.08 0.04 0.03 0.02 -0.00 0.04 -0.08 0.03 0.15 0.05 0.02 0.17 0.11 -0.02 -0.04 0.04 0.09 -0.13 0.02 -0.20 -0.20 -0.04 -0.10 0.02 0.11 -0.21 -0.03 0.03 0.04 -0.03 0.01 -0.04 -0.04 0.04 -0.05 0.05 -0.11 -0.08 -0.06 -0.05 0.03 0.03 -0.02 -0.00 -0.01 -0.03 0.01 -0.12 -0.01 0.02 0.17 0.05 0.09 0.07 0.21 -0.03 0.12 -0.04 -0.05 -0.07 0.16 -0.03 -0.02 0.01 -0.04 -0.04 0.00 0.03 -0.03 -0.04 0.01 -0.01 0.03 0.00 -0.09 -0.07 0.04 -0.08 -0.07 0.03 -0.05 -0.04 0.02 -0.01 -0.01 0.01 -0.03 -0.04 -0.03 0.05 0.03 -0.01 0.07 0.05 -0.02 -0.02 0.14 -0.03 -0.04 -0.02 0.01 -0.02 0.03 0.02 0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.21 -0.23 0.04 -0.07 -0.06 0.03 -0.00 0.01 0.00 -0.07 0.15 0.02 0.11 0.08 -0.03 0.15 0.11 -0.05 0.06 -0.01 -0.04 0.31 -0.26 -0.17 0.30 -0.40 0.16 0.10 -0.14 0.18 0.03 0.08 0.07 0.13 -0.23 -0.20 -0.11 -0.05 -0.13 -0.09 0.09 -0.07 -0.08 -0.05 0.04 0.07 -0.00 -0.02 -0.04 -0.03 0.02 -0.09 0.10 -0.02 -0.03 0.07 0.10 -0.09 -0.08 -0.02 0.02 0.00 -0.06 0.08 0.04 0.32 -0.07 -0.01 -0.07 -0.03 0.05 0.05 -0.06 -0.01 -0.08 -0.01 0.06 0.03 0.22 0.09 -0.04 0.20 0.08 -0.05 0.13 0.03 -0.02 0.05 0.00 0.01 0.06 -0.01 -0.11 -0.05 -0.09 0.06 -0.11 -0.11 0.08 -0.02 -0.02 0.06 -0.05 0.01 -0.03 -0.02 0.06 0.06 -0.02 0.02 -0.03 -0.02 0.01 0.03 0.09 -0.06 0.03 0.15 0.04 -0.03 0.01 -0.01 0.02 0.04 0.02 0.20 -0.17 -0.17 0.12 -0.27 -0.23 0.14 -0.09 -0.02 -0.11 0.14 -0.07 -0.03 0.16 -0.11 0.08 0.01 -0.05 0.12 0.09 -0.00 -0.09 0.05 -0.02 0.04 0.05 -0.01 0.06 -0.00 0.07 0.07 -0.20 -0.09 0.08 -0.06 -0.03 0.03 -0.02 -0.03 0.01 0.30 0.03 -0.00 -0.03 -0.02 -0.16 -0.10 -0.02 0.04 0.08 0.01 -0.02 0.02 -0.08 -0.24 -0.06 0.05 0.01 -0.10 0.06 0.01 -0.04 0.02 0.07 -0.07 0.07 -0.01 0.05 0.07 -0.01 0.05 0.05 0.00 0.06 0.07 -0.00 -0.00 -0.00 0.02 0.04 0.03 0.05 -0.00 0.02 0.02 -0.05 -0.03 0.04 -0.05 -0.00 -0.05 -0.07 0.04 0.04 -0.10 0.07 0.00 -0.04 0.04 0.03 -0.10 -0.01 0.02 0.16 -0.22 -0.00 0.11 0.09 -0.01 -0.03 -0.02 0.03 0.08 -0.04 -0.21 -0.02 0.00 0.01 -0.11 -0.08 0.06 -0.03 0.05 0.02 0.30 -0.24 -0.17 0.16 -0.39 0.09 0.09 -0.20 0.08 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.01 0.04 0.00 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.00 0.00 0.01 -0.05 0.06 0.02 0.13 -0.00 0.02 0.01 0.02 0.02 0.09 0.01 0.02 0.07 -0.04 -0.03 -0.09 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 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 -0.00 0.01 -0.02 -0.00 -0.03 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.02 -0.03 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 0.04 0.02 0.12 0.19 0.06 0.43 -0.35 0.30 -0.31 0.17 -0.49 -0.32 0.13 -0.09 -0.01 -0.19 0.30 0.09 0.13 -0.13 -0.01 -0.12 0.15 0.02 -0.07 -0.03 0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.10 -0.23 0.26 -0.03 0.37 -0.07 -0.11 0.04 0.02 0.00 0.01 0.10 -0.05 0.10 -0.00 0.02 0.06 -0.04 0.01 -0.02 -0.04 -0.02 -0.09 0.00 0.03 0.04 0.05 -0.14 -0.12 -0.09 -0.00 -0.21 0.08 -0.12 -0.03 -0.13 0.04 -0.17 -0.08 0.07 -0.10 0.05 -0.02 0.02 -0.08 0.07 -0.05 0.01 -0.05 0.06 -0.03 0.00 -0.03 -0.03 0.02 0.01 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.04 -0.03 0.03 0.14 -0.14 -0.02 -0.15 0.07 -0.19 0.13 -0.03 0.05 0.10 0.01 0.13 -0.12 0.18 0.01 -0.02 0.02 0.07 0.06 -0.03 -0.00 0.06 -0.05 0.04 0.02 -0.02 0.05 -0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.02 0.02 0.01 0.03 -0.05 -0.00 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.03 -0.00 0.01 0.04 0.00 0.02 -0.03 0.00 -0.08 0.01 -0.03 -0.14 -0.04 -0.03 -0.13 0.01 0.01 0.02 0.13 0.10 0.43 -0.11 -0.06 -0.30 -0.10 -0.06 -0.29 0.12 0.08 0.37 -0.02 0.01 0.02 -0.01 -0.01 0.03 -0.04 -0.00 0.01 0.02 0.00 0.02 -0.00 -0.02 0.02 -0.01 0.00 0.00 0.03 0.01 -0.00 0.03 0.02 0.07 -0.04 -0.02 -0.11 -0.01 0.01 0.01 -0.02 -0.00 -0.04 -0.01 0.00 0.01 0.04 0.00 0.08 -0.05 -0.01 0.02 0.03 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.07 0.03 -0.02 0.13 0.09 0.41 0.08 0.02 0.17 0.19 0.09 0.07 -0.08 -0.07 0.19 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.04 0.03 0.15 0.01 0.00 0.03 0.02 0.01 0.04 0.03 0.02 0.07 -0.05 -0.02 -0.13 -0.02 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.02 0.03 0.09 -0.21 -0.12 -0.57 0.12 -0.44 0.27 -0.01 0.50 0.12 0.11 0.08 0.01 -0.12 0.11 0.03 -0.11 0.02 0.00 0.04 -0.16 -0.06 -0.04 -0.02 0.02 -0.01 -0.00 0.01 -0.05 -0.01 0.02 0.18 0.04 0.08 0.04 0.04 -0.21 -0.07 -0.12 0.03 0.01 -0.00 -0.04 0.17 0.03 0.32 -0.02 -0.01 -0.10 0.00 0.02 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 -0.02 0.05 0.00 -0.10 -0.04 0.04 -0.16 -0.05 -0.04 0.06 0.01 -0.05 -0.10 -0.04 0.02 -0.10 -0.07 -0.10 0.13 0.04 -0.15 0.05 -0.03 0.08 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.00 0.02 0.03 -0.02 0.00 -0.26 -0.05 -0.04 0.15 0.01 -0.05 0.10 -0.01 0.13 -0.18 -0.12 -0.11 0.30 0.12 -0.24 -0.06 -0.02 -0.18 0.12 0.03 0.20 -0.05 0.13 -0.10 0.04 -0.21 -0.06 -0.02 0.03 -0.12 -0.03 0.00 0.07 0.08 -0.19 0.02 0.11 -0.17 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.09 0.11 -0.23 -0.18 0.02 -0.14 0.05 0.05 -0.02 0.00 0.01 -0.00 0.02 0.05 0.09 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.08 -0.04 -0.05 -0.01 -0.06 -0.05 0.07 -0.06 0.16 0.00 0.15 0.02 0.00 -0.11 -0.01 -0.04 0.03 0.29 0.01 0.17 0.20 0.02 0.03 0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.15 -0.17 0.22 -0.04 0.27 -0.07 0.01 0.04 0.03 -0.10 -0.01 0.42 0.00 0.28 0.24 0.00 -0.00 -0.06 0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.30 0.10 -0.12 0.06 -0.03 -0.00 0.06 -0.04 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.17 -0.05 0.05 -0.12 0.04 0.03 0.00 0.00 0.00 -0.03 0.11 0.00 0.04 0.00 -0.02 -0.09 0.10 0.01 -0.10 -0.02 0.04 -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 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.06 0.02 0.02 -0.00 0.10 -0.02 0.03 -0.05 0.00 -0.14 0.05 0.04 0.11 -0.05 -0.03 -0.01 -0.30 0.08 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.02 -0.00 0.01 0.01 0.00 0.02 0.00 -0.08 0.13 0.01 0.30 -0.28 0.06 -0.12 -0.37 0.09 -0.09 -0.50 0.11 -0.04 -0.03 0.16 -0.09 0.20 -0.07 0.17 -0.33 -0.08 -0.11 0.06 -0.10 0.02 0.01 -0.01 0.04 0.02 -0.03 0.03 0.02 -0.01 0.28 -0.11 0.41 -0.37 -0.06 0.00 0.16 0.22 -0.12 -0.03 0.00 0.00 -0.04 0.12 0.07 0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.04 0.01 0.02 -0.04 0.01 0.01 0.05 -0.05 -0.02 0.01 -0.02 -0.13 0.10 -0.05 -0.03 -0.02 -0.00 -0.09 -0.02 -0.03 -0.16 0.03 -0.04 -0.01 -0.06 -0.02 -0.02 0.00 0.12 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 0.01 0.02 0.01 -0.01 -0.00 -0.07 0.03 0.12 -0.04 -0.03 -0.01 0.00 -0.10 -0.00 0.15 0.03 0.04 -0.04 0.04 -0.14 -0.02 0.03 0.04 -0.00 -0.05 0.08 -0.06 0.07 -0.04 -0.05 0.01 -0.02 -0.16 0.02 0.04 0.03 -0.03 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.00 -0.11 0.02 0.03 0.29 0.21 -0.24 0.35 0.25 -0.07 0.08 0.06 -0.03 0.13 0.03 -0.07 -0.03 0.02 -0.00 -0.14 -0.16 0.08 -0.03 0.02 0.01 -0.08 -0.13 0.05 -0.15 -0.11 0.08 -0.11 -0.19 0.07 -0.06 -0.03 0.03 0.01 0.01 -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 0.01 0.00 0.01 0.01 -0.06 0.00 0.02 -0.14 -0.19 0.09 -0.05 0.02 0.01 -0.06 -0.15 0.05 0.06 0.17 -0.06 -0.21 -0.08 0.09 0.01 0.01 0.00 0.01 0.02 -0.00 -0.03 0.01 0.01 -0.03 -0.00 0.02 0.01 0.02 0.00 0.04 -0.17 0.02 -0.26 -0.08 0.11 -0.19 -0.04 0.07 -0.19 -0.06 0.07 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.01 0.07 0.05 0.20 0.42 0.05 -0.06 -0.36 -0.00 0.21 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.00 -0.02 0.05 0.04 0.19 -0.01 -0.01 -0.02 0.04 0.03 0.13 -0.11 -0.07 -0.34 0.03 0.03 0.11 -0.14 -0.08 -0.39 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 0.03 -0.04 -0.02 -0.14 -0.04 -0.02 -0.11 -0.05 -0.02 -0.13 0.06 0.04 0.18 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.05 0.02 0.14 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.02 0.02 0.08 -0.04 -0.04 -0.15 -0.14 -0.14 0.03 0.09 0.07 -0.10 0.02 -0.13 -0.03 -0.03 0.03 0.05 -0.18 0.24 0.01 -0.00 0.04 0.06 -0.13 -0.03 0.04 -0.02 0.07 -0.05 0.03 0.09 0.00 -0.04 -0.03 -0.16 -0.23 -0.13 0.09 0.31 0.06 -0.09 -0.13 0.05 0.02 0.09 -0.04 0.08 0.11 0.02 -0.09 0.07 0.07 -0.02 -0.03 0.10 -0.02 -0.08 0.03 0.03 0.07 -0.05 0.01 0.01 -0.01 0.03 0.05 -0.08 0.01 0.07 -0.06 -0.02 -0.04 0.06 0.06 0.05 -0.13 -0.01 0.08 -0.09 -0.03 0.15 -0.03 -0.02 0.08 0.07 -0.04 -0.00 0.02 0.00 -0.10 0.05 0.03 -0.03 0.04 -0.01 -0.05 -0.20 0.06 0.01 -0.06 -0.00 0.10 -0.07 -0.00 0.12 -0.01 0.01 0.02 -0.15 -0.01 0.09 -0.07 -0.03 0.04 0.04 -0.10 0.18 -0.19 0.02 -0.12 -0.28 0.09 -0.12 -0.33 0.10 -0.00 -0.01 0.03 -0.10 0.06 0.08 -0.10 0.00 0.01 0.10 -0.16 -0.04 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.08 0.06 0.04 0.01 0.11 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.03 -0.13 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.10 0.10 -0.04 0.03 0.04 -0.02 0.17 0.16 -0.10 0.20 0.16 -0.09 -0.06 -0.03 0.02 -0.15 -0.08 0.01 -0.08 -0.04 -0.01 -0.01 -0.01 -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 0.29 0.26 -0.16 0.35 0.26 -0.14 -0.00 -0.02 -0.02 -0.39 -0.24 0.09 -0.22 -0.16 0.04 0.01 0.01 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.04 -0.05 0.10 0.03 -0.14 0.17 0.00 -0.06 0.05 0.02 0.15 0.05 -0.06 0.03 -0.07 0.04 0.01 -0.09 -0.02 0.12 0.09 -0.14 -0.11 -0.08 -0.06 -0.15 0.19 -0.03 0.11 -0.05 -0.03 -0.06 0.13 0.06 -0.13 -0.01 0.05 -0.11 -0.06 0.05 -0.03 -0.10 0.03 0.04 -0.00 -0.01 0.09 -0.09 0.02 0.04 -0.03 0.03 0.14 -0.09 0.03 0.13 -0.07 -0.01 -0.04 0.05 0.03 0.09 -0.17 0.05 0.09 -0.13 0.03 -0.18 0.17 0.03 -0.12 -0.07 0.06 -0.02 0.00 0.01 0.06 -0.04 -0.01 0.03 -0.03 -0.00 0.05 0.16 -0.05 0.16 -0.05 0.01 0.18 -0.05 -0.01 0.03 0.21 -0.01 0.05 -0.21 0.06 0.05 -0.12 0.06 -0.02 -0.05 0.04 -0.14 0.16 0.01 0.11 0.25 -0.09 0.11 0.26 -0.09 -0.04 0.13 0.00 -0.07 0.31 -0.10 0.00 -0.09 0.00 -0.22 0.04 -0.15 -0.05 -0.03 0.03 -0.01 0.03 -0.02 -0.01 0.04 0.01 -0.21 0.02 0.00 0.05 0.12 -0.15 -0.04 -0.12 0.06 -0.03 0.00 0.01 -0.03 -0.07 -0.20 0.05 0.02 0.01 0.05 -0.00 -0.02 0.03 0.03 -0.01 0.01 -0.02 0.00 0.10 -0.00 0.13 0.08 -0.05 0.16 0.08 -0.05 0.12 0.17 -0.16 0.15 -0.04 0.02 -0.02 0.12 -0.17 0.09 0.20 -0.17 0.11 0.04 -0.08 -0.05 0.05 0.02 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.05 0.02 0.03 -0.03 0.10 0.20 -0.20 0.18 -0.08 -0.13 -0.04 0.06 -0.20 0.01 0.24 -0.18 0.09 0.03 0.04 0.04 0.04 -0.04 0.03 -0.03 -0.05 0.02 -0.03 -0.09 0.02 -0.06 -0.04 0.02 0.03 0.04 -0.08 0.06 -0.05 0.03 -0.07 -0.01 -0.05 0.10 0.10 -0.06 0.04 -0.09 0.09 -0.00 -0.12 -0.06 0.07 0.16 -0.08 0.20 -0.05 -0.10 0.32 -0.02 -0.08 -0.01 0.08 -0.01 -0.07 -0.10 0.10 -0.05 -0.18 0.01 -0.12 0.11 0.02 -0.13 -0.02 0.05 -0.13 0.18 0.00 -0.17 -0.04 0.10 -0.03 -0.01 0.09 0.04 0.13 -0.02 0.13 0.06 0.03 0.00 -0.01 0.01 -0.03 0.03 -0.02 -0.06 -0.07 0.04 0.06 -0.18 0.04 -0.07 -0.05 0.03 -0.08 0.15 -0.00 -0.09 0.08 0.02 0.00 0.01 -0.00 0.01 0.03 -0.01 0.17 0.26 -0.10 0.30 0.15 -0.01 -0.15 -0.15 0.02 -0.02 0.04 -0.09 -0.11 -0.17 0.04 -0.14 -0.16 -0.00 0.05 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 0.08 0.04 -0.02 -0.02 0.02 0.07 -0.06 -0.03 -0.01 0.04 -0.02 -0.04 0.07 0.08 -0.04 0.05 -0.06 0.06 0.01 -0.08 -0.05 -0.08 -0.12 0.04 -0.06 0.06 0.09 0.11 -0.01 -0.02 0.03 0.01 -0.01 0.03 -0.07 -0.10 -0.02 -0.06 0.02 -0.12 0.03 0.03 -0.11 -0.06 0.05 -0.08 0.11 0.01 0.24 0.17 -0.09 0.09 0.07 -0.04 -0.12 -0.08 0.04 -0.14 -0.10 0.05 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.11 0.08 -0.05 0.04 -0.05 -0.04 -0.09 -0.06 0.04 -0.07 0.09 0.01 -0.05 0.02 0.01 -0.00 0.02 -0.00 0.02 0.06 -0.02 -0.38 -0.27 0.15 -0.39 -0.28 0.15 0.06 -0.07 0.03 -0.07 -0.05 0.03 0.19 0.14 -0.08 0.02 -0.07 0.03 -0.03 0.06 -0.00 0.03 0.07 -0.02 0.03 0.08 -0.02 -0.06 0.15 0.03 -0.10 -0.09 0.09 -0.01 0.17 -0.11 0.08 0.09 0.20 0.01 0.02 -0.01 0.01 -0.02 0.03 -0.01 -0.03 -0.02 -0.03 0.01 0.20 0.07 0.15 -0.16 0.06 -0.10 0.02 -0.01 0.02 -0.00 -0.06 -0.03 -0.05 0.02 -0.06 0.01 -0.02 0.03 -0.00 -0.03 -0.00 0.01 -0.03 0.05 0.00 0.02 -0.23 -0.09 -0.06 -0.11 -0.18 0.19 -0.21 -0.01 -0.03 0.01 -0.19 -0.03 -0.01 -0.05 0.12 -0.13 0.10 -0.03 0.01 0.01 0.05 -0.10 -0.01 0.00 -0.02 0.00 -0.01 0.04 -0.00 -0.02 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.32 -0.21 -0.01 -0.01 0.13 -0.27 -0.18 -0.12 0.02 0.19 -0.09 0.25 -0.10 0.17 0.11 -0.02 -0.05 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.09 -0.03 0.03 -0.02 0.04 0.26 -0.25 -0.13 -0.05 0.13 0.02 -0.15 -0.01 -0.03 0.01 -0.02 0.01 -0.01 -0.01 0.02 0.02 0.07 0.13 -0.00 0.12 -0.04 -0.09 0.02 0.01 -0.01 -0.03 0.02 0.01 -0.11 -0.00 0.03 -0.02 -0.04 0.01 0.05 0.02 -0.02 0.05 0.03 -0.02 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.25 0.17 -0.10 -0.10 -0.09 0.05 0.00 -0.01 0.00 0.08 0.07 -0.04 0.16 0.09 -0.05 -0.09 -0.08 0.04 -0.05 -0.04 0.02 0.04 0.03 -0.02 0.03 -0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.03 0.01 -0.30 -0.23 0.12 -0.17 -0.12 0.06 -0.11 -0.00 0.03 0.29 0.18 -0.10 -0.31 -0.23 0.13 -0.09 -0.01 0.04 0.04 -0.03 -0.01 -0.03 -0.06 0.02 -0.03 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.14 0.18 0.01 0.11 -0.08 0.24 -0.05 -0.17 -0.21 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.07 0.04 0.00 -0.12 -0.16 0.07 -0.00 0.04 0.00 -0.02 -0.04 0.02 0.03 0.20 -0.05 0.27 -0.04 -0.08 0.17 0.07 -0.07 0.00 0.01 -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 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.05 -0.00 0.08 0.01 -0.03 0.00 0.17 -0.04 0.19 -0.15 -0.03 -0.04 0.16 -0.02 -0.26 -0.19 0.13 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.00 -0.03 0.05 -0.18 -0.19 0.11 -0.24 -0.20 0.13 -0.25 -0.21 0.12 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.17 0.11 0.50 0.06 -0.44 -0.14 -0.18 0.36 -0.24 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.01 -0.00 0.00 -0.01 -0.00 -0.05 0.04 0.02 0.13 -0.04 -0.02 -0.07 0.04 0.03 0.13 -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 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.03 0.02 0.12 -0.08 -0.05 -0.22 0.03 0.02 0.11 -0.09 -0.06 -0.28 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.02 -0.16 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 -0.13 0.00 0.01 0.01 0.04 0.03 -0.01 -0.02 0.00 0.02 -0.09 -0.06 0.06 -0.03 -0.01 -0.07 0.07 0.05 -0.00 -0.02 -0.03 0.07 0.02 -0.07 0.02 -0.05 0.01 -0.05 -0.02 0.05 0.05 0.08 0.14 0.00 0.14 -0.07 -0.05 0.04 0.07 -0.03 -0.05 0.04 0.00 -0.18 -0.03 0.01 -0.09 -0.09 0.05 0.07 0.04 -0.03 0.08 0.05 -0.04 0.05 -0.02 -0.01 0.26 0.17 -0.10 -0.02 -0.01 -0.00 0.05 0.02 -0.02 -0.12 -0.07 0.03 -0.03 -0.03 0.00 -0.11 -0.08 0.05 0.15 0.12 -0.06 -0.13 -0.05 0.03 0.05 0.04 -0.03 0.04 -0.02 -0.01 0.03 0.03 -0.01 0.02 -0.04 -0.00 -0.02 -0.04 0.02 -0.10 -0.08 0.03 -0.29 -0.20 0.10 -0.13 0.02 0.07 -0.36 -0.26 0.15 0.26 0.21 -0.10 -0.19 -0.04 0.12 0.07 -0.04 -0.01 -0.05 -0.08 0.03 -0.05 -0.09 0.03 0.15 -0.08 0.34 -0.18 -0.09 0.04 0.08 -0.07 -0.17 0.14 0.09 0.09 -0.03 0.05 -0.01 0.04 -0.00 0.03 0.02 -0.03 -0.03 -0.27 0.25 -0.13 -0.07 -0.21 -0.28 -0.03 0.03 0.00 0.03 -0.04 -0.00 0.12 -0.07 -0.17 0.06 0.11 -0.00 -0.03 -0.05 0.01 -0.03 -0.01 0.02 -0.02 -0.02 0.01 0.07 -0.00 0.20 -0.03 0.06 0.10 -0.00 -0.02 -0.07 -0.03 0.08 0.10 -0.06 0.03 -0.12 -0.04 -0.02 -0.10 -0.07 0.05 -0.12 0.02 0.06 -0.10 -0.03 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.02 0.01 -0.02 0.03 0.00 0.02 0.02 -0.01 -0.09 0.11 -0.16 0.07 0.01 0.16 0.18 -0.03 -0.21 -0.02 -0.00 -0.02 -0.01 -0.00 -0.18 0.11 0.06 -0.11 -0.05 0.02 0.01 0.04 0.05 -0.02 0.04 0.05 -0.02 0.04 0.00 0.15 0.31 0.09 -0.07 -0.10 0.06 0.36 -0.16 -0.16 -0.16 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.09 0.10 0.02 -0.01 -0.05 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.07 0.02 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.09 -0.13 -0.06 -0.01 0.02 -0.11 0.08 -0.20 -0.11 -0.13 0.11 -0.15 0.05 0.02 0.19 0.03 -0.02 -0.01 -0.16 0.14 -0.12 0.00 0.00 -0.04 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.06 -0.24 -0.09 -0.18 0.11 -0.15 -0.01 -0.04 -0.13 0.11 0.02 0.26 -0.24 0.22 -0.05 0.01 0.00 -0.04 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.11 0.04 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.23 -0.22 -0.03 -0.17 0.01 -0.19 -0.03 0.10 0.23 -0.07 -0.04 -0.02 -0.06 0.03 -0.01 0.01 0.05 -0.02 0.04 -0.24 0.04 0.03 -0.02 -0.02 -0.09 -0.09 0.05 -0.04 0.36 -0.07 0.15 -0.06 -0.03 -0.07 0.24 -0.03 -0.03 -0.04 0.05 0.00 0.02 0.01 -0.03 -0.04 -0.00 0.04 0.05 -0.00 -0.03 -0.00 -0.00 0.05 0.03 -0.03 -0.07 -0.03 -0.00 -0.05 0.00 -0.01 0.03 0.02 -0.01 -0.08 0.24 -0.02 0.06 -0.15 0.01 0.07 -0.18 0.02 -0.15 -0.07 0.06 -0.03 -0.01 -0.02 0.10 0.07 -0.01 0.07 0.01 -0.11 0.14 0.10 -0.04 -0.12 -0.07 0.01 -0.09 -0.08 0.09 -0.33 -0.07 0.13 -0.06 0.04 0.02 -0.06 0.04 0.01 0.00 0.00 -0.00 0.14 -0.03 0.17 -0.13 -0.11 -0.03 0.05 0.18 -0.15 0.02 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.07 -0.06 0.03 -0.17 -0.12 0.06 0.13 0.09 -0.05 -0.10 -0.07 0.03 0.11 0.08 -0.03 -0.16 -0.12 0.06 0.12 0.09 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.40 0.28 -0.16 0.05 0.04 -0.03 0.01 0.01 0.01 -0.21 -0.15 0.09 0.44 0.32 -0.17 0.01 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.17 0.06 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.00 0.01 0.02 -0.01 0.02 -0.07 0.01 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.06 -0.08 -0.03 -0.07 0.06 -0.00 0.04 0.08 -0.03 -0.16 0.32 -0.01 -0.03 -0.05 -0.00 -0.16 -0.19 0.09 -0.05 -0.11 0.04 0.05 -0.01 -0.01 0.21 -0.04 -0.06 -0.03 -0.06 0.07 -0.04 -0.01 0.05 -0.01 -0.04 -0.02 0.02 0.05 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.03 -0.06 -0.01 -0.02 -0.12 -0.03 0.00 -0.06 -0.08 0.03 0.07 -0.01 -0.02 0.11 0.14 -0.07 0.04 -0.00 -0.01 -0.03 -0.04 0.02 0.05 0.04 -0.07 0.14 0.10 0.00 0.01 -0.02 -0.05 0.13 0.09 -0.02 -0.03 -0.01 -0.05 -0.11 -0.14 0.29 0.41 -0.04 -0.12 -0.15 -0.24 0.11 -0.16 -0.26 0.10 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.05 0.01 0.00 -0.01 -0.00 0.00 0.03 -0.02 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.05 -0.00 -0.01 -0.04 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.02 -0.02 0.01 0.02 0.02 0.07 0.05 0.29 0.00 0.02 0.01 0.00 -0.01 -0.01 0.30 0.21 0.87 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.04 0.04 0.09 0.06 -0.03 0.04 -0.12 -0.09 -0.01 0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 0.01 0.00 0.02 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.09 -0.14 -0.02 0.15 -0.15 0.10 0.02 -0.17 -0.28 0.03 0.12 0.32 0.07 -0.11 -0.03 -0.15 0.16 -0.08 -0.06 0.10 0.01 0.01 0.00 0.04 0.01 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 0.08 -0.24 -0.24 -0.02 0.15 0.30 -0.01 0.01 0.07 -0.09 0.18 0.15 0.07 -0.18 -0.16 -0.14 -0.09 -0.40 -0.02 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.08 -0.05 0.03 0.01 0.02 0.01 -0.01 0.02 -0.02 -0.03 -0.02 0.02 0.07 -0.13 0.01 -0.05 0.03 0.03 -0.06 0.03 -0.02 0.01 0.06 0.01 0.01 -0.07 -0.01 -0.09 -0.08 0.05 -0.07 0.12 -0.00 0.07 0.11 -0.07 0.17 0.02 -0.05 -0.09 -0.04 0.05 -0.06 -0.14 0.04 0.08 0.16 -0.06 -0.02 0.01 -0.05 0.04 -0.01 -0.04 -0.01 0.04 0.00 -0.01 -0.04 -0.02 0.03 -0.02 0.01 -0.03 0.02 0.02 0.05 0.00 0.03 0.16 0.10 -0.03 -0.06 -0.18 0.03 0.05 0.15 -0.04 0.08 0.05 -0.04 0.09 -0.00 -0.03 -0.08 -0.03 0.03 -0.00 -0.00 0.03 -0.11 -0.05 -0.02 0.12 0.11 0.48 -0.10 -0.02 -0.01 0.02 -0.02 0.04 0.39 -0.13 -0.30 0.15 -0.03 -0.02 -0.13 -0.12 0.07 -0.13 -0.13 0.06 0.03 0.00 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.03 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.02 -0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.09 0.02 -0.06 0.01 -0.04 0.02 0.06 0.02 0.01 -0.02 0.01 0.00 -0.04 0.01 0.01 0.02 -0.00 0.04 -0.03 0.02 0.03 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 0.03 -0.03 -0.01 -0.04 0.00 -0.04 0.00 0.01 0.09 0.01 -0.02 -0.09 0.04 -0.00 0.04 -0.03 -0.00 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.02 -0.02 0.08 0.02 0.02 0.19 0.15 0.86 0.08 0.00 0.01 -0.02 0.03 -0.04 -0.13 -0.11 -0.29 -0.02 0.01 0.04 0.02 0.03 -0.02 0.02 0.01 -0.01 0.03 -0.00 0.05 0.07 0.05 0.05 -0.03 0.03 -0.08 -0.07 -0.03 0.05 -0.00 0.09 -0.01 -0.01 -0.08 -0.09 0.06 -0.01 0.07 -0.03 0.04 0.01 -0.00 -0.03 -0.03 0.05 0.01 -0.03 -0.01 0.01 -0.00 0.03 -0.05 -0.07 -0.06 0.07 0.01 -0.06 0.01 0.05 0.08 0.03 -0.02 0.07 -0.07 -0.02 -0.05 0.04 -0.11 -0.01 -0.09 -0.07 -0.07 0.07 0.03 0.03 -0.06 -0.09 0.06 -0.07 0.00 -0.03 0.09 0.03 0.04 -0.05 0.10 0.01 -0.01 0.07 -0.10 0.04 -0.09 -0.06 -0.01 0.09 0.06 -0.01 -0.01 -0.09 -0.03 0.03 -0.00 -0.01 0.00 0.02 0.03 0.07 0.01 0.07 -0.18 0.30 0.06 0.73 -0.01 0.11 -0.13 0.06 -0.01 0.10 -0.16 0.06 -0.11 0.03 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.14 0.01 0.08 0.13 0.08 0.08 -0.04 0.03 -0.15 -0.11 -0.05 0.08 -0.01 -0.14 0.03 0.02 0.13 0.17 -0.10 0.04 -0.18 -0.06 0.01 -0.01 -0.04 -0.03 -0.03 -0.04 0.07 0.02 0.04 -0.06 0.00 -0.06 -0.01 0.00 -0.02 -0.16 0.08 0.18 0.01 -0.07 -0.10 0.02 0.02 -0.17 0.05 0.05 -0.06 0.07 -0.14 -0.03 -0.13 -0.09 -0.10 0.11 0.05 0.05 -0.09 -0.14 0.06 -0.11 -0.01 -0.05 0.14 0.03 0.05 -0.08 0.15 -0.14 -0.02 -0.06 0.15 -0.02 -0.00 0.13 -0.04 -0.06 -0.15 0.00 0.04 0.16 0.06 -0.06 0.04 0.03 -0.02 -0.00 0.03 0.11 0.03 0.12 -0.27 -0.02 0.04 -0.19 -0.03 0.16 -0.21 0.09 -0.03 0.14 -0.15 -0.18 -0.07 -0.10 0.03 0.02 0.07 0.08 -0.05 0.08 0.09 -0.04 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.04 -0.02 -0.01 0.02 -0.03 0.04 0.05 0.00 -0.00 -0.06 0.10 0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.03 0.02 -0.05 -0.01 -0.03 -0.13 -0.02 -0.00 -0.03 -0.03 -0.03 -0.11 0.04 0.02 0.08 0.14 0.10 -0.05 -0.17 -0.11 0.06 -0.06 -0.05 0.03 0.05 0.04 -0.02 0.02 0.01 0.00 0.06 0.03 -0.02 -0.08 -0.06 0.02 0.03 0.02 0.07 0.12 0.07 0.35 -0.11 -0.06 -0.29 -0.00 -0.00 -0.04 -0.01 -0.00 0.03 -0.00 -0.00 -0.00 -0.13 -0.09 0.05 0.36 0.26 -0.13 0.12 0.08 0.48 0.20 0.13 -0.07 0.04 0.04 -0.02 0.09 0.02 0.11 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.05 0.01 0.01 -0.02 0.02 -0.02 0.01 0.02 -0.01 -0.02 -0.07 0.04 -0.02 0.02 -0.01 0.03 0.02 -0.00 0.00 -0.03 0.05 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.00 -0.03 0.01 -0.04 -0.03 -0.06 -0.05 0.02 0.01 -0.02 -0.01 -0.00 -0.06 -0.00 -0.00 0.05 -0.21 -0.13 0.07 0.23 0.16 -0.10 0.07 0.08 -0.02 -0.07 -0.06 -0.00 0.00 -0.02 0.01 -0.08 -0.04 0.03 0.11 0.07 -0.03 0.00 0.02 0.08 0.08 0.03 0.15 -0.05 -0.05 -0.15 -0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.01 -0.01 0.22 0.18 -0.07 -0.47 -0.34 0.14 0.12 0.07 0.39 -0.22 -0.14 0.05 -0.02 -0.01 0.02 -0.01 -0.03 0.08 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.01 0.07 -0.18 0.00 0.03 0.14 0.14 -0.08 0.03 -0.11 -0.02 0.00 0.02 0.02 0.02 -0.00 0.08 -0.00 -0.16 0.02 -0.10 -0.05 0.06 -0.15 -0.07 -0.14 0.17 -0.10 -0.07 -0.05 0.11 -0.03 0.02 -0.03 0.06 -0.06 -0.06 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.38 -0.18 0.09 -0.10 -0.03 -0.04 -0.13 0.12 0.03 0.24 0.13 0.04 -0.04 -0.04 -0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.11 -0.13 -0.18 0.01 0.00 0.01 0.01 0.01 -0.00 -0.10 0.35 0.44 -0.13 -0.02 0.07 0.03 0.05 -0.02 -0.02 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.09 -0.04 0.05 0.02 -0.04 0.02 -0.09 0.16 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.00 0.08 -0.07 0.02 -0.15 -0.03 0.09 0.05 0.10 -0.08 0.13 0.11 0.07 0.14 -0.03 -0.04 -0.10 -0.09 0.01 -0.10 0.01 0.01 0.00 -0.01 -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 -0.04 -0.03 -0.21 -0.01 -0.13 -0.27 -0.12 -0.07 -0.34 0.19 0.14 0.63 -0.06 -0.01 0.05 0.02 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.09 0.06 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.12 -0.15 -0.06 0.09 0.02 0.03 0.07 0.03 -0.02 -0.06 -0.06 0.04 0.01 -0.01 0.01 0.03 0.01 0.02 -0.00 -0.00 -0.03 -0.02 -0.01 0.01 -0.04 0.09 -0.00 -0.02 -0.07 -0.06 0.04 -0.02 0.05 -0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.10 -0.03 -0.11 -0.03 0.06 -0.01 -0.02 0.02 -0.09 0.05 -0.16 -0.07 0.08 0.03 -0.04 0.00 -0.02 0.03 -0.08 0.04 -0.01 0.02 0.02 0.00 -0.04 -0.02 0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.08 0.16 0.37 0.08 -0.10 -0.08 0.04 0.02 0.06 -0.03 0.02 0.02 -0.05 -0.02 0.02 0.03 0.02 -0.01 -0.11 -0.05 0.04 -0.01 -0.00 -0.01 -0.15 -0.01 -0.70 -0.07 -0.06 0.02 -0.09 -0.04 0.03 0.25 -0.13 0.21 0.08 0.01 -0.05 0.00 -0.02 0.01 0.00 -0.01 0.01 0.02 -0.00 0.03 -0.14 -0.05 -0.08 -0.00 0.02 0.17 0.08 0.07 -0.08 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.02 0.02 0.02 -0.00 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.04 -0.15 0.10 -0.04 -0.07 -0.04 -0.05 -0.10 0.02 -0.09 0.04 -0.03 0.07 0.01 -0.14 0.11 0.04 0.06 -0.07 0.17 -0.01 0.02 0.03 0.02 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.37 0.02 -0.13 0.16 0.18 -0.12 0.04 0.01 -0.06 0.26 0.39 -0.19 0.52 0.10 -0.05 0.02 -0.04 0.01 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.02 0.02 0.01 0.00 0.00 -0.05 -0.03 -0.05 0.04 -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 0.01 -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 0.03 0.03 0.04 0.06 0.08 -0.01 -0.02 -0.01 0.05 -0.06 -0.01 0.01 0.01 -0.02 -0.00 -0.03 -0.09 0.02 -0.08 -0.02 -0.03 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 0.28 0.27 -0.11 0.25 0.16 -0.07 -0.03 -0.01 -0.07 0.50 0.28 -0.16 0.40 0.37 -0.20 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 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 -0.04 -0.05 -0.02 0.02 0.03 -0.06 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.06 -0.06 0.02 -0.01 -0.01 0.01 -0.06 -0.11 -0.07 -0.30 -0.10 -0.05 -0.27 -0.09 -0.06 -0.30 -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 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.12 0.09 0.38 0.15 0.10 0.46 0.15 0.09 0.41 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.03 0.24 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.03 0.03 -0.01 0.00 0.03 0.04 0.02 -0.00 -0.04 -0.01 0.03 -0.13 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.02 0.03 0.02 -0.00 0.02 -0.04 -0.02 0.03 0.06 0.04 0.02 -0.00 -0.05 0.13 -0.01 -0.07 0.05 0.01 0.39 -0.10 -0.05 -0.04 -0.15 0.06 0.02 0.05 -0.03 0.08 -0.02 -0.05 -0.10 -0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 0.02 0.02 0.03 -0.00 0.01 0.03 -0.04 -0.00 -0.02 0.02 -0.04 -0.10 0.02 -0.01 0.03 -0.02 0.03 -0.04 -0.02 0.04 -0.03 -0.02 0.04 -0.00 -0.01 0.00 0.09 0.04 -0.04 0.01 0.02 -0.01 -0.02 -0.03 0.05 0.74 0.10 0.20 0.02 -0.05 0.06 -0.08 0.00 -0.00 0.02 -0.21 -0.05 0.14 0.04 -0.05 0.04 -0.02 -0.02 0.04 -0.02 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.09 0.09 0.01 -0.06 -0.09 -0.07 0.01 -0.05 0.12 -0.01 0.01 0.02 0.02 0.02 -0.00 -0.00 0.11 -0.03 0.15 -0.06 -0.04 0.11 -0.17 0.02 -0.03 0.06 0.00 0.14 -0.17 -0.01 -0.22 -0.03 0.07 0.06 0.19 -0.06 0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.04 -0.03 0.02 0.04 0.04 -0.01 0.01 -0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 -0.02 -0.14 -0.03 0.02 0.04 0.01 -0.00 0.27 0.05 -0.10 0.00 0.10 -0.02 0.06 0.03 -0.03 -0.19 -0.07 0.08 0.25 0.17 -0.10 -0.26 -0.20 0.11 0.30 -0.06 0.14 0.14 0.07 -0.03 -0.16 -0.09 0.05 -0.13 0.10 0.01 -0.26 -0.07 0.11 -0.10 0.02 0.04 -0.11 0.02 0.02 -0.00 0.00 -0.00 -0.01 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 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 -0.02 -0.00 0.01 0.01 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.03 -0.02 0.08 0.05 -0.03 -0.09 -0.06 0.03 0.01 0.00 0.00 0.04 0.02 -0.01 -0.03 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.46 -0.32 0.18 0.50 0.36 -0.19 0.05 -0.01 0.03 -0.26 -0.19 0.10 0.23 0.17 -0.09 -0.02 0.01 -0.00 -0.03 -0.01 0.01 -0.01 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 -0.01 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 0.01 -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 -0.01 0.02 0.01 -0.01 -0.08 -0.05 0.03 -0.08 -0.06 0.03 0.01 0.00 -0.00 0.04 0.03 -0.02 0.06 0.05 -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 0.45 0.32 -0.17 0.44 0.32 -0.17 -0.01 0.01 -0.02 -0.24 -0.17 0.09 -0.36 -0.26 0.13 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.00 0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.01 -0.02 -0.04 0.01 0.03 -0.13 0.03 0.26 0.00 -0.09 0.12 0.30 -0.11 -0.12 -0.23 0.09 -0.08 -0.14 0.06 0.07 0.21 -0.07 -0.03 0.01 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.11 -0.03 -0.01 -0.02 0.08 -0.01 -0.04 -0.07 0.03 -0.03 0.15 -0.02 -0.03 -0.00 0.01 -0.24 -0.10 0.10 -0.04 -0.02 0.02 -0.04 -0.02 0.03 0.17 0.37 -0.26 0.01 -0.01 -0.01 0.05 0.02 -0.03 -0.26 -0.19 0.10 -0.30 -0.10 0.12 -0.08 0.06 0.03 -0.10 0.06 0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.03 -0.00 -0.02 0.07 -0.02 -0.03 -0.00 0.01 -0.11 -0.16 0.07 0.06 0.10 -0.04 -0.09 -0.46 0.13 0.47 0.10 -0.18 -0.39 0.34 0.06 0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.04 0.03 -0.00 0.04 -0.06 0.00 -0.01 0.02 -0.00 0.05 -0.00 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.02 0.02 0.01 -0.03 -0.14 -0.20 0.17 0.01 0.02 -0.00 -0.02 -0.02 0.03 0.18 0.06 -0.05 0.09 0.01 -0.03 -0.03 -0.06 0.03 -0.03 -0.06 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 0.01 -0.01 0.00 0.00 0.05 0.03 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.09 -0.06 0.04 0.08 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.30 -0.21 0.11 0.20 0.14 -0.08 0.01 0.00 0.00 0.51 0.36 -0.18 -0.45 -0.32 0.17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.03 0.02 0.10 -0.01 0.03 0.03 -0.05 -0.10 -0.01 -0.08 0.03 0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.05 -0.07 -0.07 0.01 0.12 -0.01 -0.01 0.02 -0.00 0.05 0.02 -0.02 0.04 -0.02 0.00 0.03 -0.02 -0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.03 0.00 0.15 -0.04 0.30 -0.15 0.26 0.05 0.00 -0.17 -0.25 0.01 -0.14 -0.24 -0.16 0.19 0.05 -0.11 0.19 0.01 0.12 -0.06 0.22 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.02 -0.00 -0.03 -0.01 0.01 -0.05 -0.01 0.02 -0.01 -0.03 -0.34 0.02 -0.17 -0.23 0.11 0.02 0.06 -0.16 0.16 0.11 0.12 0.06 0.26 0.08 -0.04 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.00 0.02 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.06 -0.04 -0.01 0.05 0.06 0.03 0.01 0.04 -0.08 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.07 0.12 -0.02 0.25 0.12 -0.11 -0.09 -0.25 0.08 0.20 -0.02 -0.05 -0.01 0.10 -0.02 -0.01 0.01 -0.00 -0.00 -0.10 0.02 -0.03 0.01 -0.05 0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.01 0.03 0.04 0.00 -0.02 -0.02 0.03 -0.04 -0.01 -0.01 0.00 -0.01 -0.06 0.07 -0.00 0.04 -0.05 -0.00 -0.20 -0.08 0.08 0.01 0.07 -0.02 -0.15 -0.09 0.07 -0.24 -0.05 0.09 0.02 0.02 0.01 -0.02 0.05 0.03 -0.10 -0.28 0.21 0.01 -0.05 -0.03 -0.00 -0.00 -0.01 0.55 -0.16 -0.14 0.02 -0.04 0.01 -0.12 -0.04 0.10 -0.16 -0.06 0.02 -0.02 -0.01 0.00 -0.10 0.01 -0.03 -0.02 0.02 0.02 0.00 0.05 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.00 0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.14 -0.08 0.19 0.10 -0.14 0.04 0.03 0.05 0.18 0.07 -0.19 -0.19 0.17 -0.08 0.06 -0.16 0.25 0.04 -0.13 0.06 -0.22 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.15 -0.05 0.28 0.20 -0.36 -0.09 0.00 0.01 -0.06 -0.12 0.30 0.27 -0.09 -0.01 -0.30 0.05 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.04 -0.06 -0.03 -0.01 -0.03 0.02 -0.05 -0.14 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.07 0.09 0.01 -0.16 0.03 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.09 0.05 -0.14 -0.04 0.10 0.08 0.03 -0.07 -0.05 0.04 -0.06 -0.01 0.03 0.11 0.31 0.00 0.04 0.08 -0.03 0.01 -0.06 0.04 0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 0.27 -0.31 0.11 0.33 -0.35 0.20 -0.10 -0.08 -0.00 0.11 0.10 0.50 -0.02 0.00 -0.07 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.04 -0.14 -0.00 -0.05 -0.02 -0.01 -0.03 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.07 -0.01 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.03 0.02 0.01 -0.06 0.05 -0.05 0.01 -0.12 -0.03 0.04 -0.05 0.36 0.06 0.15 0.07 -0.10 -0.00 0.01 0.04 0.10 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.32 0.28 -0.32 -0.24 0.14 -0.13 0.01 0.04 -0.11 0.08 -0.11 0.01 -0.17 0.42 0.34 0.05 -0.02 -0.01 -0.05 -0.01 -0.02 -0.03 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.02 -0.03 -0.00 -0.01 -0.03 -0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.04 0.04 -0.00 -0.08 -0.09 0.05 -0.02 -0.07 0.02 0.12 -0.12 -0.01 -0.11 -0.04 0.05 -0.03 0.20 -0.03 0.13 -0.03 -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 -0.05 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.03 -0.01 -0.01 0.07 -0.01 -0.07 0.08 0.01 -0.00 0.11 -0.03 0.10 -0.07 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.06 0.05 0.00 -0.00 0.01 -0.01 0.01 0.01 0.42 -0.25 -0.08 -0.55 -0.09 0.20 0.16 0.22 -0.17 0.21 0.24 -0.05 -0.02 -0.06 0.10 -0.00 -0.02 0.00 -0.00 -0.02 -0.02 -0.04 -0.09 0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.08 -0.11 -0.01 0.20 -0.04 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.04 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.07 0.01 -0.18 -0.07 0.05 -0.02 0.05 -0.02 0.09 0.02 0.03 0.10 0.08 0.23 -0.05 -0.01 0.03 0.02 0.00 -0.04 -0.08 -0.05 -0.03 0.02 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.34 -0.34 0.31 0.15 -0.15 0.23 0.12 0.11 -0.07 -0.00 0.04 0.05 0.18 -0.41 -0.31 0.06 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.01 -0.06 -0.12 -0.17 -0.17 -0.02 0.08 -0.26 -0.01 0.02 0.03 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 0.02 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.04 0.05 -0.06 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.02 -0.11 0.00 0.01 0.03 0.28 0.18 0.84 0.01 -0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 -0.01 0.01 -0.02 0.02 -0.04 -0.02 0.02 -0.01 0.02 -0.05 -0.01 -0.01 -0.04 0.00 -0.01 0.05 0.02 -0.03 -0.04 -0.05 0.13 0.05 0.03 -0.01 0.03 -0.00 -0.10 0.09 0.18 -0.11 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.04 0.09 -0.13 -0.17 -0.01 0.21 -0.04 0.02 -0.02 0.00 0.00 0.01 -0.01 0.01 0.05 -0.03 0.03 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.05 0.01 -0.02 0.02 0.00 -0.08 0.05 -0.12 0.11 -0.03 0.02 -0.03 0.02 -0.04 -0.01 -0.02 0.01 -0.32 -0.33 0.37 0.06 -0.06 0.04 -0.04 0.04 -0.02 -0.07 -0.06 0.03 -0.00 0.01 0.00 -0.03 0.00 -0.00 0.03 -0.01 -0.00 -0.01 -0.02 0.11 -0.01 0.01 0.02 -0.11 0.08 -0.09 0.13 -0.02 0.02 0.21 0.21 -0.05 0.13 -0.02 0.27 -0.15 0.27 0.12 -0.05 0.07 0.02 0.11 0.01 -0.06 -0.12 -0.06 0.04 0.03 -0.02 -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 0.02 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 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.13 -0.01 0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 0.02 0.00 0.05 -0.02 0.03 0.02 -0.00 0.00 0.00 0.10 0.06 0.29 0.65 0.15 -0.08 -0.53 -0.08 0.37 0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 0.02 0.05 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.02 0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.07 0.09 -0.03 0.01 0.00 0.05 -0.03 -0.01 -0.09 0.06 -0.09 -0.01 -0.01 -0.02 -0.19 0.03 -0.01 0.07 -0.03 0.03 -0.02 -0.03 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.03 -0.02 0.01 0.01 0.00 0.01 -0.13 0.09 -0.17 0.25 -0.28 0.12 0.06 0.06 -0.02 0.21 0.08 0.72 -0.14 0.27 0.13 -0.01 0.01 -0.00 -0.02 -0.01 -0.02 -0.06 -0.01 0.00 0.06 0.02 -0.04 -0.02 -0.01 0.04 0.01 0.00 0.01 -0.00 0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.06 -0.10 -0.04 -0.02 -0.06 0.10 0.04 -0.05 -0.06 0.00 0.06 -0.01 -0.04 0.03 -0.00 0.10 0.02 -0.04 0.00 -0.08 0.02 -0.10 -0.01 0.03 -0.04 0.12 -0.01 0.07 0.03 -0.03 -0.11 -0.16 0.07 -0.03 0.03 -0.03 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 -0.02 -0.02 -0.05 0.02 -0.01 0.03 -0.01 0.01 -0.01 0.18 0.11 -0.07 -0.06 -0.06 0.03 0.08 -0.04 -0.02 -0.05 -0.01 0.02 0.22 0.37 -0.14 -0.07 0.05 0.02 -0.04 0.04 -0.05 0.06 -0.06 0.03 -0.32 -0.32 0.21 0.08 0.02 0.24 -0.04 0.06 0.02 0.13 -0.10 -0.01 0.32 0.06 -0.12 -0.10 -0.15 0.12 -0.12 -0.17 0.01 0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.11 -0.12 -0.01 -0.00 -0.05 -0.02 0.01 -0.04 0.03 -0.03 0.04 0.05 -0.00 -0.04 0.01 0.03 -0.03 0.00 0.01 -0.04 0.01 -0.01 0.07 -0.01 0.10 0.01 -0.03 0.06 -0.06 -0.01 -0.05 0.00 0.02 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.16 -0.10 0.06 0.03 0.03 -0.02 -0.08 0.03 0.02 0.05 -0.05 -0.01 -0.20 0.36 -0.01 -0.03 0.09 -0.01 0.03 -0.03 0.02 -0.02 0.02 -0.01 0.32 0.30 -0.19 -0.04 -0.01 -0.13 0.01 -0.01 0.01 -0.06 0.07 0.00 0.47 0.10 -0.17 -0.11 -0.22 0.15 -0.17 -0.25 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 0.01 -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 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.02 -0.03 0.01 0.04 -0.04 0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.05 -0.03 0.06 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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.20 -0.21 0.14 0.24 -0.24 0.16 0.00 0.00 0.00 -0.14 -0.07 -0.51 -0.26 0.53 0.32 0.00 -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 -0.05 0.05 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.12 0.02 -0.01 0.00 0.00 0.06 -0.05 -0.01 -0.02 -0.01 0.01 -0.04 0.13 -0.02 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 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 0.01 -0.08 0.03 0.02 0.00 0.07 -0.01 0.03 -0.00 -0.01 0.12 -0.13 -0.01 -0.02 0.13 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.08 -0.05 0.00 0.00 0.01 0.01 -0.01 -0.00 0.30 -0.15 -0.06 0.58 0.13 -0.21 -0.15 -0.33 0.22 -0.22 -0.36 0.06 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.02 -0.03 -0.04 0.00 0.01 -0.00 -0.06 0.05 -0.00 -0.01 -0.10 0.02 0.03 -0.05 0.01 -0.06 -0.06 0.03 -0.09 -0.04 0.04 -0.03 -0.01 0.01 0.13 0.11 -0.07 -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 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.15 0.09 -0.05 0.17 0.07 -0.07 0.02 -0.06 0.01 -0.15 0.00 0.05 -0.15 -0.02 0.05 -0.00 0.11 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.29 -0.29 0.17 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.35 0.05 0.09 0.47 0.12 -0.18 -0.09 -0.24 0.16 -0.14 -0.26 0.02 -0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.04 -0.01 0.03 0.02 0.01 0.01 0.01 -0.03 0.03 -0.04 -0.05 0.00 -0.01 -0.00 -0.03 0.02 -0.00 -0.05 -0.07 0.03 0.04 -0.04 0.00 -0.16 -0.04 0.06 0.31 -0.08 -0.09 -0.13 0.20 0.00 -0.08 -0.01 0.03 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 0.11 -0.07 -0.19 -0.13 0.09 -0.04 0.14 -0.02 0.27 0.01 -0.10 -0.25 -0.01 0.09 0.04 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.47 -0.42 0.23 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.04 -0.09 0.03 -0.11 -0.01 0.04 0.01 -0.04 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.04 -0.02 0.01 0.01 -0.03 -0.04 -0.01 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.07 -0.13 -0.05 0.10 -0.18 -0.06 -0.04 0.09 0.06 0.03 -0.02 0.04 -0.15 0.27 0.05 0.00 0.00 0.02 -0.04 0.04 -0.02 -0.01 -0.01 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 -0.53 0.59 -0.28 0.11 -0.10 0.10 0.02 0.01 0.00 0.01 0.01 0.04 -0.12 0.20 0.07 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.05 -0.02 0.01 -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 0.00 -0.00 -0.02 0.03 0.04 -0.00 0.05 -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 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.01 0.11 -0.07 0.16 -0.03 0.02 -0.03 -0.01 -0.01 -0.05 -0.07 0.09 -0.02 0.01 -0.02 -0.00 -0.00 -0.02 -0.05 0.01 0.01 -0.01 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 0.32 -0.34 0.22 -0.48 0.46 -0.40 0.03 0.03 -0.00 0.03 -0.00 0.09 -0.10 0.18 0.07 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 0.13 0.05 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.11 -0.13 0.01 -0.16 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 0.24 0.14 0.02 -0.12 -0.18 0.12 -0.13 0.08 0.13 -0.13 0.08 -0.05 0.10 0.04 -0.04 -0.05 -0.19 -0.07 0.14 0.06 -0.04 -0.03 0.02 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.13 -0.14 0.09 -0.42 0.41 -0.32 0.01 0.00 -0.00 0.10 0.02 0.28 0.05 -0.14 -0.10 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.08 0.27 0.10 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 -0.20 -0.22 0.02 -0.31 0.03 0.01 0.02 -0.01 0.00 0.00 -0.00 0.05 0.03 -0.03 0.05 0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.07 -0.18 -0.14 0.08 0.04 0.30 -0.10 0.10 -0.07 -0.13 0.11 -0.12 -0.04 0.03 -0.10 0.04 0.05 0.19 0.06 -0.15 -0.12 -0.10 -0.08 0.05 -0.00 0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 0.20 -0.24 0.17 -0.02 0.01 -0.05 -0.07 -0.08 0.04 -0.12 -0.04 -0.37 -0.11 0.20 0.09 0.06 0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.00 -0.01 -0.00 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 0.02 -0.02 -0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.04 0.00 -0.00 -0.04 0.01 0.00 0.02 -0.01 -0.05 0.02 0.01 0.02 0.06 -0.02 0.08 -0.09 -0.01 -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 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 0.01 -0.15 0.08 0.03 0.18 -0.11 -0.04 -0.08 0.11 0.00 -0.14 0.01 0.04 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.09 -0.05 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.81 -0.32 -0.18 -0.09 0.02 0.03 -0.09 -0.10 0.04 -0.09 -0.09 0.06 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.02 -0.00 -0.00 -0.06 0.01 0.03 0.03 -0.01 0.06 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.07 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 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.06 -0.03 0.03 0.05 0.19 -0.06 0.04 0.01 -0.02 0.07 0.03 -0.03 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.26 -0.20 0.09 0.01 0.00 0.02 -0.01 0.01 0.01 -0.33 0.14 0.07 -0.47 0.02 0.18 -0.33 -0.30 0.09 -0.29 -0.26 0.25 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.05 0.01 0.02 -0.01 -0.02 0.01 -0.02 -0.11 0.03 0.13 -0.07 -0.03 -0.08 -0.11 0.05 0.03 0.21 -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 0.05 0.06 -0.03 -0.07 0.34 -0.05 -0.29 -0.24 0.15 0.16 -0.06 -0.04 0.19 0.06 -0.08 -0.01 -0.03 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.11 -0.13 0.05 0.01 0.00 0.02 -0.01 0.01 0.01 0.49 -0.31 -0.09 0.19 -0.03 -0.09 0.05 0.20 -0.11 0.07 0.18 -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 -0.01 -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 0.07 -0.08 0.03 -0.06 0.03 -0.10 -0.06 0.10 0.03 0.00 0.04 0.08 0.02 -0.01 0.03 -0.05 0.00 -0.13 0.08 -0.13 -0.03 -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 -0.00 0.00 0.21 -0.17 0.23 -0.05 0.10 0.06 -0.05 -0.04 0.01 0.15 0.12 0.62 -0.18 0.43 0.33 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.04 0.02 -0.00 0.02 -0.00 -0.03 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 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.01 0.05 0.05 -0.02 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.04 0.03 -0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 0.04 -0.00 0.01 0.00 -0.00 -0.07 0.01 0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.39 -0.30 0.14 -0.01 -0.00 -0.03 0.00 -0.01 -0.01 -0.06 0.03 0.01 0.08 0.00 -0.03 0.56 -0.03 0.17 0.35 -0.16 -0.45 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.05 0.01 -0.01 0.01 0.01 -0.01 0.01 0.09 0.07 -0.05 0.00 0.00 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.01 0.05 0.14 0.68 -0.01 -0.53 0.28 0.18 0.28 -0.15 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 0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.03 0.00 0.03 0.02 -0.01 0.05 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 0.02 -0.03 0.02 0.00 0.04 0.01 -0.01 0.01 0.03 -0.01 -0.01 -0.00 0.01 -0.01 -0.05 -0.01 -0.05 0.06 -0.03 -0.06 0.06 -0.04 -0.24 -0.18 0.08 -0.01 0.01 -0.01 -0.02 0.03 0.01 -0.14 0.05 0.03 0.53 0.03 0.11 -0.27 0.18 -0.18 -0.01 0.63 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.05 -0.13 -0.06 0.14 0.09 0.10 -0.09 0.11 0.09 -0.09 0.06 0.02 -0.04 -0.02 -0.06 0.07 -0.02 0.00 -0.04 -0.07 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.36 0.39 -0.23 -0.37 0.38 -0.26 0.05 0.04 -0.02 -0.08 0.08 -0.06 -0.15 0.28 0.12 0.09 -0.03 -0.02 -0.16 -0.00 0.00 -0.00 -0.07 0.04 -0.04 -0.14 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 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 0.01 -0.03 -0.04 0.02 -0.08 -0.07 0.04 0.09 -0.07 -0.01 -0.06 0.05 0.01 -0.01 -0.04 0.01 -0.08 -0.01 0.03 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.10 0.05 -0.04 -0.08 0.09 0.01 0.12 -0.07 -0.02 0.12 0.09 -0.06 -0.04 -0.00 0.02 -0.03 -0.00 0.01 -0.03 0.04 -0.02 -0.04 0.04 -0.02 0.50 0.36 -0.19 -0.01 0.01 -0.00 -0.02 0.04 0.02 -0.46 0.14 0.10 0.09 -0.01 -0.04 0.31 0.02 0.07 0.20 -0.06 -0.24 -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 -0.01 0.00 0.04 -0.05 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.01 -0.13 0.11 0.01 0.02 0.04 -0.01 0.00 0.01 -0.00 0.03 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 -0.01 -0.01 -0.02 0.03 -0.01 0.15 -0.25 0.00 -0.13 -0.10 0.06 0.01 0.30 -0.07 0.05 0.02 -0.02 -0.04 -0.02 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.31 0.28 -0.11 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.27 -0.04 -0.07 0.47 -0.01 -0.15 0.19 0.24 -0.08 0.18 0.24 -0.14 -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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.01 -0.03 0.03 0.01 0.06 0.06 -0.03 -0.06 0.04 0.01 -0.27 0.11 0.07 -0.18 0.16 0.03 -0.13 0.05 0.04 0.00 -0.01 -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 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.08 -0.07 0.04 0.25 -0.03 -0.08 0.18 -0.24 -0.01 0.36 -0.14 -0.09 -0.04 0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.32 -0.24 0.12 0.01 -0.00 0.02 0.01 -0.02 -0.01 0.47 -0.17 -0.10 -0.16 -0.01 0.06 -0.04 -0.08 0.02 -0.04 -0.08 0.03 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 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.12 0.15 -0.06 -0.04 -0.25 -0.03 -0.03 -0.15 0.08 -0.01 0.17 0.00 0.01 0.04 0.07 0.10 0.36 0.03 -0.17 -0.25 -0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.08 -0.14 -0.21 0.28 -0.02 -0.05 -0.04 0.02 -0.18 -0.01 -0.49 -0.22 0.33 0.04 0.04 -0.02 -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 -0.00 -0.00 -0.00 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 0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.14 -0.00 0.04 -0.05 -0.14 0.05 -0.03 -0.21 0.05 -0.11 -0.25 0.09 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 0.01 0.02 0.02 0.07 -0.03 0.25 0.27 -0.14 -0.01 0.37 -0.07 0.08 0.12 -0.05 -0.03 -0.03 0.02 -0.03 -0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.03 0.02 -0.02 -0.00 0.59 -0.29 -0.12 0.07 -0.02 -0.02 0.12 0.06 0.01 0.09 0.04 -0.10 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 -0.12 0.19 0.04 0.12 -0.15 0.03 0.19 -0.21 0.12 -0.21 0.24 -0.10 -0.02 0.02 -0.00 -0.10 0.11 -0.07 0.15 -0.23 -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 -0.27 0.27 -0.22 0.29 -0.26 0.27 -0.02 -0.02 0.01 -0.07 0.16 0.12 -0.07 0.24 0.27 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 0.01 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 -0.01 -0.01 0.01 0.00 -0.00 0.22 -0.31 0.04 0.00 0.01 -0.00 0.05 -0.06 0.01 0.07 -0.06 -0.01 -0.02 0.01 0.00 -0.01 0.02 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.34 0.55 -0.08 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.01 -0.03 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 -0.19 -0.25 0.16 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.49 0.15 0.11 -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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 -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 0.03 -0.42 0.07 -0.13 0.36 0.62 -0.37 0.10 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.04 -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 -0.03 0.26 -0.06 -0.12 0.33 0.55 0.50 -0.15 0.47 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.08 0.03 -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 -0.07 0.85 -0.15 -0.02 0.06 0.14 -0.33 0.08 -0.33 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.01 0.01 0.00 -0.00 0.00 0.03 -0.04 -0.00 -0.03 0.02 -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 0.01 -0.06 -0.09 0.01 -0.09 -0.15 0.00 -0.00 0.00 -0.35 0.51 0.02 0.38 -0.21 0.62 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 -0.06 -0.00 0.03 -0.01 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 0.01 -0.10 -0.15 -0.01 0.12 0.19 0.00 -0.00 -0.00 -0.42 0.62 0.03 -0.30 0.16 -0.48 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.04 -0.07 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.09 0.14 -0.07 0.51 0.80 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.13 -0.07 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 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 0.52 0.81 0.01 -0.07 -0.12 0.00 -0.00 -0.00 -0.12 0.18 0.00 -0.04 0.02 -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 0.04 -0.06 -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 -0.59 0.80 0.08 -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 -0.01 -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 -0.02 -0.07 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 0.28 0.90 -0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 298.150 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 35 36 37 38 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 445.02795 0.99984 -0.01409 0.01059 0.01507 0.99491 -0.09961 -0.00914 0.09975 0.99497 asymmetric 1 0.01339 0.00413 0.00396 0.27899 0.08607 0.08260 633659.5 14.52 16.81 35.46 59.90 71.04 88.70 109.02 127.57 144.63 149.56 182.99 202.13 217.58 242.31 244.81 267.83 282.34 309.39 323.44 354.87 374.01 389.63 425.72 439.25 446.85 473.10 494.68 503.80 527.42 568.50 626.36 645.60 674.62 711.99 749.80 754.59 767.66 810.32 828.37 851.38 857.15 900.13 924.83 938.39 991.35 1001.77 1016.02 1028.26 1062.67 1068.76 1082.48 1084.34 1103.91 1123.66 1127.35 1213.84 1246.66 1296.55 1301.46 1425.45 1436.90 1452.20 1468.40 1493.66 1506.38 1518.87 1576.57 1591.33 1618.90 1621.08 1635.92 1642.69 1675.78 1695.03 1709.66 1719.09 1739.80 1760.07 1789.63 1805.17 1858.64 1893.40 1910.05 1927.51 1975.18 2043.91 2085.46 2116.04 2138.52 2151.65 2164.58 2173.52 2190.67 2238.40 2304.02 2324.35 2336.49 2349.43 2575.74 4399.88 4522.34 4564.93 4576.70 4598.55 4626.85 4635.84 4802.51 5177.61 0.241348 0.266932 0.267876 0.181915 -2072.994597 -2072.969013 -2072.968069 -2073.054031 167.502 94.294 180.921 0.000 0.000 0.000 0.889 2.981 44.168 0.889 2.981 36.337 165.725 88.332 100.417 1 0.593 1.987 7.993 2 0.593 1.987 7.701 3 0.593 1.985 6.219 4 0.594 1.981 5.180 5 0.595 1.978 4.842 6 0.597 1.973 4.404 7 0.599 1.965 3.998 8 0.601 1.957 3.689 9 0.604 1.949 3.444 10 0.605 1.946 3.379 11 0.611 1.926 2.988 12 0.615 1.913 2.797 13 0.619 1.901 2.657 14 0.625 1.881 2.453 15 0.625 1.879 2.434 16 0.632 1.859 2.266 17 0.636 1.845 2.168 18 0.645 1.818 2.000 19 0.649 1.803 1.920 20 0.661 1.768 1.754 21 0.668 1.746 1.662 22 0.674 1.727 1.591 23 0.690 1.681 1.440 24 0.696 1.664 1.388 25 0.699 1.654 1.359 26 0.712 1.618 1.266 27 0.723 1.588 1.194 28 0.727 1.575 1.165 29 0.739 1.541 1.094 30 0.762 1.481 0.981 31 0.796 1.393 0.841 32 0.808 1.364 0.800 33 0.826 1.319 0.741 34 0.850 1.261 0.671 35 0.876 1.203 0.607 36 0.879 1.196 0.600 37 0.889 1.176 0.579 38 0.919 1.111 0.517 39 0.932 1.084 0.493 40 0.949 1.049 0.464 41 0.954 1.041 0.457 0.211440e-83 -83.674813 -192.668378 0.217535e+28 27.337530 62.946989 0.294034e-99 -99.531603 -229.179985 1 0.205350e+02 1.312494 3.022129 2 0.177296e+02 1.248698 2.875234 3 0.840207e+01 0.924387 2.128479 4 0.496926e+01 0.696292 1.603271 5 0.418716e+01 0.621919 1.432022 6 0.334912e+01 0.524931 1.208699 7 0.271977e+01 0.434532 1.000546 8 0.231936e+01 0.365367 0.841289 9 0.204134e+01 0.309915 0.713605 10 0.197274e+01 0.295071 0.679425 11 0.160407e+01 0.205223 0.472543 12 0.144719e+01 0.160525 0.369623 13 0.134036e+01 0.127223 0.292941 14 0.119723e+01 0.078176 0.180008 15 0.118435e+01 0.073479 0.169192 16 0.107665e+01 0.032076 0.073859 17 0.101753e+01 0.007548 0.017380 18 0.921738e+00 -0.035392 -0.081494 19 0.878100e+00 -0.056456 -0.129995 20 0.792543e+00 -0.100977 -0.232508 21 0.747198e+00 -0.126564 -0.291425 22 0.713355e+00 -0.146694 -0.337776 23 0.644211e+00 -0.190972 -0.439729 24 0.621065e+00 -0.206863 -0.476319 25 0.608648e+00 -0.215634 -0.496515 26 0.568643e+00 -0.245161 -0.564503 27 0.538749e+00 -0.268614 -0.618506 28 0.526846e+00 -0.278316 -0.640846 29 0.497810e+00 -0.302937 -0.697537 30 0.452692e+00 -0.344198 -0.792544 31 0.398559e+00 -0.399508 -0.919901 32 0.382576e+00 -0.417283 -0.960829 33 0.360073e+00 -0.443610 -1.021449 34 0.333636e+00 -0.476728 -1.097706 35 0.309413e+00 -0.509461 -1.173078 36 0.306507e+00 -0.513559 -1.182513 37 0.298749e+00 -0.524693 -1.208151 38 0.275104e+00 -0.560503 -1.290606 39 0.265796e+00 -0.575451 -1.325025 40 0.254482e+00 -0.594343 -1.368526 41 0.251737e+00 -0.599054 -1.379372 0.302510e+12 11.480740 26.435382 1 0.210410e+02 1.323067 3.046475 2 0.182366e+02 1.260944 2.903432 3 0.891694e+01 0.950216 2.187953 4 0.549435e+01 0.739916 1.703721 5 0.471691e+01 0.673657 1.551153 6 0.388624e+01 0.589530 1.357443 7 0.326534e+01 0.513929 1.183365 8 0.287264e+01 0.458281 1.055231 9 0.260168e+01 0.415254 0.956158 10 0.253512e+01 0.403999 0.930242 11 0.218019e+01 0.338494 0.779412 12 0.203113e+01 0.307737 0.708591 13 0.193059e+01 0.285689 0.657823 14 0.179744e+01 0.254654 0.586364 15 0.178557e+01 0.251776 0.579735 16 0.168709e+01 0.227139 0.523006 17 0.163374e+01 0.213183 0.490873 18 0.154862e+01 0.189945 0.437364 19 0.151047e+01 0.179114 0.412424 20 0.143708e+01 0.157482 0.362615 21 0.139906e+01 0.145836 0.335799 22 0.137113e+01 0.137080 0.315639 23 0.131548e+01 0.119084 0.274202 24 0.129732e+01 0.113048 0.260302 25 0.128769e+01 0.109811 0.252848 26 0.125720e+01 0.099405 0.228888 27 0.123502e+01 0.091673 0.211085 28 0.122634e+01 0.088610 0.204033 29 0.120556e+01 0.081189 0.186944 30 0.117448e+01 0.069847 0.160830 31 0.113941e+01 0.056681 0.130513 32 0.112957e+01 0.052915 0.121841 33 0.111616e+01 0.047726 0.109894 34 0.110109e+01 0.041824 0.096303 35 0.108799e+01 0.036626 0.084335 36 0.108647e+01 0.036018 0.082934 37 0.108245e+01 0.034409 0.079229 38 0.107069e+01 0.029662 0.068299 39 0.106626e+01 0.027862 0.064155 40 0.106104e+01 0.025730 0.059245 41 0.105980e+01 0.025222 0.058076 0.100000e+01 0.000000 0.000000 0.369007e+09 8.567035 19.726327 0.194874e+08 7.289755 16.785281 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7493 -0.5781 2.6711 4.6397 -180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893 -5.3660 2.0765 3.2894 -8.4676 24.1096 -6.7893 162.3539 42.6877 51.4729 -8.7661 -56.6088 64.9471 -22.2714 16.1485 2.6555 -17.5023 -11583.6094 -2376.8584 -1914.2433 -158.2776 299.8357 93.9100 -39.3754 118.6937 -13.4657 -2314.4861 -2144.2525 -725.1327 -43.9806 23.4180 13.5428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -2073.2359452 2.186E-9 6.472E-6 0.2413481 0.266932 -2072.9690132 -2072.968069 -2073.0540306 -2.583239,5.6119385,-3.0286994,-13.3157949,-13.7377964,2.9742962 C01 [X(C13H9F6N5O4S1)] -1.5176943 0.648793 0.7795608 2.9030387 0.0669386 -0.1112848 0.1208249 1.9614206 0.2864621 -0.078143 0.2964199 2.1013576 -1.025452 0.1096637 0.1879351 0.169216 -0.3525895 0.0425357 0.2092146 0.0507878 -0.4092032 -0.3179815 0.0353225 -0.1185547 0.0543875 -0.3380659 0.0229204 -0.0053161 0.0134146 -0.9499446 -0.4164589 -0.1296267 -0.0311449 -0.1535193 -0.8915681 0.091692 -0.0167799 0.0694611 -0.3181473 -0.7872906 0.2359305 -0.223324 0.2088727 -0.5103004 0.1315051 -0.2471876 0.1446955 -0.3913722 -0.699899 -0.1955686 0.2115562 -0.2730196 -0.4040726 0.1827634 0.2339308 0.1653895 -0.6588741 -0.4930897 -0.0478304 -0.0347186 -0.1125022 -0.63999 -0.3731134 -0.0670774 -0.3352587 -0.6074136 -0.7962733 0.0034945 -0.1046219 0.0751991 -0.4981191 0.0170981 -0.1491132 -0.1278265 -1.1377752 -0.7394408 0.0956307 0.0373027 -0.0137902 -1.0929888 -0.1261346 0.0671999 0.0669401 -0.5789466 -1.0177381 0.4027093 -0.1809755 0.1984037 -0.9800524 0.2631528 -0.1971016 0.2335374 -0.4587183 -0.6445406 -0.4371227 -0.024845 -0.4440499 -1.6400962 0.0900922 -0.0301833 0.1276468 -0.3113094 -1.7952687 -0.1424452 0.0110156 -0.6253654 -1.0370671 0.0224241 -0.1954737 -0.0747112 -0.5167482 -2.0089158 0.5618258 -0.5005941 0.3326468 -0.5743787 0.1915035 -0.677744 0.2850006 -0.5275829 -1.6076563 0.3590259 -0.4858805 -0.0408317 -0.6639006 0.0863856 -0.5361635 0.2434293 -0.4198078 -0.9567223 0.2790386 -0.2429638 0.3534202 -1.2476394 0.2891859 -0.3445452 0.3433831 -0.3603856 -0.9543702 -0.5554384 -0.1104542 -0.1614715 -1.1382097 0.1205176 -0.2578477 -0.0055801 -0.2902976 -0.2196103 -0.0271967 -0.0396356 -0.0207277 -0.1940395 -0.0379912 0.1490828 -0.1936104 -0.224817 -0.2058565 0.0826246 0.0169087 0.0986812 -0.1730827 -0.0448455 -0.2060328 0.2035476 -0.0538955 -0.1109517 0.0835105 -0.0671162 0.0907542 -0.107777 0.0420603 0.125137 -0.0950739 -0.0417748 -0.1275464 0.0450607 0.0475775 0.0705193 -0.1120671 -0.0552168 0.0211453 -0.029662 -0.0023651 1.7890536 -0.0781296 0.0156422 -0.09419 1.6439449 -0.2014252 -0.1028778 -0.1832434 1.6939029 0.015061 -0.1151874 0.0799924 -0.114666 0.08206 -0.1096367 -0.033584 0.0159755 -0.0413986 0.0014887 -0.1077097 -0.0819461 -0.1200413 0.038201 0.0927307 0.016063 0.0122322 0.0083578 2.4090429 -0.5366923 0.5239868 0.764345 1.489369 -0.1998198 0.5539949 -0.3085366 0.546979 1.9497617 -0.4764273 0.5562906 -0.6475365 1.1974748 -0.362495 0.7490087 -0.3842028 0.5931039 0.840044 -0.0851603 0.277639 -0.1274277 1.0611448 -0.241857 0.3332648 -0.262661 0.2328409 1.1051768 0.3153978 0.1597598 0.2073859 2.2383648 -0.2527791 0.238525 -0.3124558 0.4714025 2.0493264 0.0312093 0.0672237 0.1535224 1.5705284 0.0426316 0.114817 0.0276955 1.660791 0.5885383 0.3829784 0.0577292 0.20977 0.5368254 0.0117384 0.0921868 0.0999788 0.2433076 0.1442571 -0.0115157 0.007071 -0.0106453 0.1081396 0.0129345 -0.0053273 0.0104136 0.0861989 0.1128435 0.0209015 0.0135642 0.026324 0.102646 -0.0022861 0.0141259 0.0068205 0.0083434 0.6696661 -0.1733112 0.114073 -0.3191685 0.197556 -0.042878 0.2693945 -0.037881 0.2533686 0.0667264 0.0756209 -0.014122 0.0918853 0.0250742 0.029085 -0.0170519 0.0349705 0.0541973 0.0683929 0.0660626 0.0426042 0.0713545 0.0517636 -0.0418704 0.0534052 -0.0478383 0.0323206 0.1369585 0.0274194 -0.0532389 0.023919 0.2843367 -0.018113 -0.0524287 -0.0132593 0.2584041 0.0508168 0.0198901 -0.0208033 -0.0206245 -0.0768022 0.027982 -0.0142402 0.0524817 0.0905193 0.0196238 -0.1024009 0.0089625 -0.0282795 0.0621607 0.0573794 -0.0421037 -0.0040331 -0.0657302 0.0052455 -0.0784931 0.0093895 0.0064251 0.0217966 -0.0443188 0.0358265 -0.0883874 0.0311123 258.6948139|-27.3201278|223.4927416|12.6978766|-9.0625305|187.0772258 -0.000008921 -0.000014409 -0.000011322 -0.000015088 -0.000004424 0.000004324 0.000003528 -0.000003698 0.000000355 0.000003474 0.000004277 0.000000163 -0.000003792 0.000002738 -0.000003067 0.000002974 0.000004383 -0.000007560 -0.000001196 -0.000002418 -0.000004709 0.000008344 -0.000005787 0.000018881 0.000001116 0.000019494 -0.000002202 0.000004427 -0.000001863 -0.000006319 0.000004247 0.000005341 -0.000011203 -0.000004873 -0.000007236 -0.000005728 0.000002367 -0.000002063 0.000007861 -0.000000416 0.000006739 -0.000006727 -0.000013677 0.000000126 -0.000003800 0.000008523 0.000006572 0.000004264 0.000007063 -0.000008432 -0.000001566 -0.000014482 0.000018694 -0.000000568 -0.000003298 0.000001274 0.000006122 0.000005016 -0.000003476 -0.000003080 0.000012627 -0.000005895 -0.000004129 0.000000617 -0.000000698 -0.000002725 -0.000002975 0.000000549 0.000000479 -0.000004106 0.000011435 0.000009686 0.000012500 0.000003529 0.000003701 -0.000011403 -0.000013734 0.000002092 -0.000003895 -0.000007361 0.000002567 0.000002171 -0.000002232 0.000014638 0.000000404 0.000002566 0.000006432 -0.000000433 0.000000384 -0.000000715 -0.000000879 -0.000000264 -0.000000763 0.000008172 -0.000002621 -0.000001910 -0.000000490 -0.000001266 -0.000000581 0.000001651 0.000000845 -0.000000243 0.000000116 0.000000118 -0.000002456 -0.000000311 0.000000467 0.000001862 0.000000795 -0.000001201 -0.000000606 0.000000101 -0.000000453 -0.000001451 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2028,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.7911;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; Gaussian 16 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2029,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.791;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tritosulfuron CONF4 gas 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 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 700 A 700 1130 729 112 112 3271.0294346684 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470503644 0.000000 3.121757 0.000000 4.637445 2.162769 0.000000 3.552729 2.181259 2.162330 0.000000 8.988141 7.337745 8.671346 9.343324 0.000000 8.605988 7.605376 9.139333 9.735868 2.171953 0.000000 8.522264 6.877586 7.986616 9.009176 2.172176 2.178583 0.000000 1.449773 4.560149 5.987246 4.850701 9.919540 9.282723 9.425681 0.000000 1.455115 2.884475 4.416083 2.815829 9.006115 8.933166 8.830343 2.534081 0.000000 3.079202 4.371448 5.761852 5.778322 8.094752 7.123042 7.059718 3.210236 4.394932 0.000000 5.551067 4.018939 5.762525 5.481385 4.742300 5.527490 5.517305 6.664374 4.973513 6.353939 0.000000 1.700007 2.862138 4.790481 4.247909 7.400955 6.914076 6.918066 2.570873 2.472519 2.300684 4.478970 0.000000 3.961955 3.963799 5.694256 5.935401 5.831945 4.962019 4.963809 4.580593 4.758080 2.272905 4.630865 2.345579 0.000000 5.899104 4.942325 6.566797 7.097066 3.564439 2.825777 2.833453 6.686391 6.318628 4.545789 3.993505 4.226352 2.297200 0.000000 4.170414 3.212887 5.216112 5.168610 4.852749 4.788908 4.791599 5.171877 4.206915 4.165587 2.291233 2.676150 2.342359 2.371574 0.000000 6.526314 4.968047 6.595679 6.904158 2.652070 3.362112 3.352720 7.534976 6.404156 6.232579 2.247873 5.041693 4.053638 2.380818 2.372908 0.000000 1.818054 2.996553 3.696571 3.184157 9.549829 9.223663 8.746954 2.641680 2.696662 3.188589 6.481415 2.776101 4.439626 6.403965 5.007770 7.243197 0.000000 2.867718 2.390026 2.372343 2.383980 9.365452 9.309132 8.531858 3.967372 3.230733 4.085545 6.334998 3.505394 4.873551 6.503863 5.120485 7.120226 1.409086 0.000000 2.710897 4.325664 4.788586 4.449457 10.495161 9.947390 9.510622 2.842036 3.837480 3.214814 7.735405 3.651207 5.027187 7.166010 6.064138 8.312607 1.391939 2.431722 0.000000 4.131645 3.520203 2.666443 3.316958 10.196028 10.135537 9.149454 5.033288 4.583608 4.827229 7.520098 4.744452 5.788750 7.370957 6.273998 8.131902 2.407295 1.394823 2.777018 0.000000 3.320088 1.360420 1.352283 1.342573 8.613945 8.881642 8.029471 4.685195 3.087405 4.863852 5.287345 3.660929 4.987084 6.179763 4.549254 6.305706 2.591504 1.517429 3.854497 2.485139 0.000000 4.034803 5.033863 4.933141 5.008040 11.232740 10.718470 10.059711 4.221301 5.033959 4.129501 8.724220 4.857993 5.920124 7.956767 7.060827 9.185562 2.414646 2.808906 1.392454 2.409271 4.324079 0.000000 4.595902 4.708787 4.051857 4.544930 11.096049 10.808506 9.893445 5.140699 5.334292 4.852550 8.629419 5.308958 6.259793 8.051730 7.152412 9.105393 2.783260 2.427975 2.405087 1.393390 3.787313 1.387931 0.000000 2.726575 3.584866 5.285143 5.220251 7.144574 6.352427 6.327492 3.239994 3.780769 1.209091 5.149984 1.376743 1.412850 3.671554 2.971579 5.116809 3.229607 3.950158 3.733326 4.929870 4.355528 4.764340 5.281114 0.000000 4.575830 3.869123 5.694411 5.964352 4.617185 4.070849 4.075906 5.404339 4.994520 3.585353 3.478479 2.906208 1.372704 1.338239 1.339287 2.681380 5.195068 5.393607 6.026088 6.388187 5.110514 6.927541 7.089221 2.540392 0.000000 6.667549 5.321059 6.900744 7.420387 2.386721 2.364658 2.364133 7.567328 6.828735 5.745890 3.416993 5.046307 3.479633 1.329231 2.632779 1.319889 7.253888 7.210648 8.162547 8.118285 6.625048 8.967268 8.948833 4.762624 2.230623 0.000000 5.318596 3.896476 5.723803 5.741372 3.994082 4.443061 4.437285 6.372356 5.091419 5.485411 1.315784 3.947655 3.529881 2.678230 1.333867 1.342998 6.149795 6.085023 7.288350 7.209566 5.251278 8.243245 8.209020 4.299578 2.261452 2.226053 0.000000 8.154082 6.723323 8.120131 8.834016 1.334438 1.347579 1.348185 9.012768 8.358520 6.945084 4.689423 6.511173 4.708824 2.411980 4.166659 2.441654 8.653536 8.560934 9.493959 9.359765 7.987408 10.212018 10.152038 6.077470 3.623806 1.534200 3.644952 0.000000 4.657238 3.460685 5.263946 4.489255 6.163226 6.769524 6.763032 5.780617 3.812575 6.131416 1.448830 3.969154 4.857140 4.880834 2.673454 3.586749 5.714437 5.633348 7.018148 6.910871 4.574914 8.072899 8.025524 4.970043 4.012316 4.604545 2.378582 5.996814 0.000000 2.764383 5.019457 5.759362 5.226443 10.782725 10.060345 9.841119 2.336749 4.042619 3.054552 8.060153 3.710638 5.100354 7.351515 6.298169 8.605815 2.136283 3.403518 1.080965 3.857812 4.724196 2.155630 3.390027 3.729207 6.201857 8.409237 7.577429 9.740326 7.330629 0.000000 5.005520 3.758941 2.267672 3.434280 10.282312 10.409571 9.232460 6.020806 5.260696 5.701685 7.713310 5.502153 6.393920 7.723790 6.675772 8.316607 3.388342 2.141246 3.858122 1.081122 2.644589 3.386389 2.145619 5.701777 6.836302 8.354792 7.465706 9.528150 7.170127 4.938905 0.000000 2.327339 2.479014 4.601653 4.056222 6.695680 6.445705 6.433123 3.381947 2.512088 3.171501 3.461241 1.025272 2.465808 3.822135 1.851793 4.209948 3.407811 3.823486 4.480334 5.118782 3.555157 5.626657 5.892252 2.058235 2.493976 4.414679 3.023714 5.931803 2.979349 4.654538 5.725959 0.000000 4.852935 6.090297 5.981840 6.066015 12.042675 11.391198 10.778831 4.772270 5.938748 4.615493 9.700340 5.664858 6.594530 8.687123 7.941533 10.071200 3.392223 3.891994 2.144869 3.395500 5.407100 1.083149 2.152451 5.435386 7.704396 9.768374 9.163396 10.966327 9.066534 2.479660 4.286603 6.508235 0.000000 5.678923 5.606744 4.646590 5.372049 11.818031 11.547941 10.504458 6.182463 6.392276 5.743978 9.550053 6.352069 7.139340 8.847457 8.090835 9.943907 3.866583 3.402203 3.391257 2.144867 4.629999 2.150735 1.083378 6.236981 7.968126 9.742650 9.111758 10.870993 8.993017 4.293150 2.462203 6.919753 2.489968 0.000000 4.747977 4.788408 6.327012 6.766967 5.930282 4.784072 4.775718 5.216803 5.674544 2.419392 5.473345 3.230801 1.012403 2.402487 3.223698 4.559801 5.031869 5.470669 5.409521 6.215484 5.725430 6.164138 6.535213 2.036644 2.021611 3.720444 4.282452 4.689952 5.820399 5.436815 6.814061 3.466468 6.721359 7.327945 0.000000 5.464531 4.207561 5.764397 4.849948 6.687346 7.516765 7.506617 6.568169 4.421368 7.177385 2.018841 4.970521 5.942528 5.845523 3.728398 4.265558 6.510254 6.346389 7.844601 7.597308 5.167985 8.879296 8.769823 6.031505 5.061423 5.416441 3.226265 6.707152 1.086568 8.180106 7.776849 4.010852 9.892462 9.717579 6.901427 0.000000 4.220894 3.830978 5.816407 4.818064 6.535101 6.835605 7.111990 5.147281 3.447983 5.751647 2.095662 3.547080 4.627123 4.923529 2.671755 3.948416 5.561146 5.749635 6.775623 7.100724 4.920460 7.950180 8.089684 4.615422 3.943627 4.818575 2.700950 6.254044 1.090883 6.932621 7.510636 2.646401 8.885587 9.110799 5.605832 1.787879 0.000000 4.049654 2.436525 4.187688 3.455924 6.545518 7.115314 6.833971 5.326662 3.198940 5.658033 2.097793 3.525242 4.607276 4.919185 2.666639 3.951373 4.859201 4.631181 6.209291 5.877045 3.501160 7.179841 7.037544 4.559927 3.934567 4.819599 2.700659 6.257711 1.089508 6.637899 6.099292 2.596282 8.204626 7.982475 5.578844 1.789528 1.785761 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4584,-.0968,-1.6234;1.0857,1.3775,.7615;2.1736,1.8803,2.5618;2.8908,2.5972,.652;-6.1831,.3745,.8036;-5.8659,-1.6015,-.0404;-5.1905,-1.1563,1.9824;3.0238,-.9662,-2.6364;2.3788,1.3432,-1.8167;1.1329,-2.7299,-.7339;-2.3573,2.576,-.9302;.8378,-.5342,-1.3541;-.9272,-1.8051,-.4759;-3.0704,-1.2149,.1035;-1.5857,.4262,-.749;-3.7909,1.0426,-.1263;3.2896,-.4822,-.0531;3.1763,.2786,1.1275;4.0814,-1.6266,-.0825;3.8973,-.1299,2.2495;2.3396,1.5371,1.2644;4.7887,-2.0201,1.0506;4.6996,-1.2686,2.2141;.4318,-1.7528,-.8586;-1.8839,-.8256,-.3778;-3.9556,-.2274,.1932;-2.5649,1.3195,-.5995;-5.3258,-.6463,.7418;-1.0589,2.9511,-1.4524;4.1309,-2.2058,-.9938;3.825,.4465,3.1612;.1868,.2518,-1.256;5.4001,-2.9135,1.0154;5.2462,-1.5632,3.1018;-1.2159,-2.7205,-.1539;-1.1378,4.0176,-1.6447;-.8508,2.4124,-2.3779;-.2772,2.7496,-.7207; 0.2789889 0.0860689 0.0826025 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 NBasis= 700 RedAO= T EigKep= 1.15D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 5.03D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.23594518498 -2073.23594518481 0.000000000170 -2073.23594518 2 2.067186320059e+03 -1.142789385029e+04 4.016489200738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT454.800S Mon Jun 5 16:45:33 2023 -89.10410 -24.74115 -24.73937 -24.73421 -24.72962 -24.72903 -24.72900 -19.21156 -19.14928 -19.14890 -19.13783 -14.40503 -14.38541 -14.37071 -14.36303 -14.36058 -10.46247 -10.45078 -10.35831 -10.35694 -10.34813 -10.31287 -10.25909 -10.25498 -10.25334 -10.22908 -10.22655 -10.22548 -10.22318 -8.16483 -6.12821 -6.12686 -6.12588 -1.34662 -1.33870 -1.25851 -1.25589 -1.25041 -1.24820 -1.15959 -1.14902 -1.10968 -1.07595 -1.04721 -1.00558 -0.96396 -0.95420 -0.93012 -0.92118 -0.82952 -0.81654 -0.79529 -0.76683 -0.74804 -0.73746 -0.71949 -0.68952 -0.67867 -0.66675 -0.64563 -0.63466 -0.63004 -0.62589 -0.61969 -0.61689 -0.60933 -0.60454 -0.57883 -0.57203 -0.55927 -0.54488 -0.53956 -0.53190 -0.51911 -0.51777 -0.50372 -0.50303 -0.49572 -0.49109 -0.48997 -0.48774 -0.48251 -0.47763 -0.47441 -0.47151 -0.46623 -0.45594 -0.45323 -0.45075 -0.44544 -0.44387 -0.44100 -0.43081 -0.42418 -0.41996 -0.41698 -0.41317 -0.40099 -0.39641 -0.38979 -0.38156 -0.36216 -0.35197 -0.34491 -0.33711 -0.33019 -0.32728 -0.32446 -0.31829 -0.31093 -0.30901 -0.30424 -0.09545 -0.08744 -0.07222 -0.06370 -0.01754 -0.01217 -0.00567 0.00420 0.00737 0.01319 0.01586 0.02229 0.02629 0.03038 0.03472 0.03561 0.04012 0.04259 0.05202 0.05243 0.05421 0.05766 0.06041 0.06621 0.06689 0.06992 0.07287 0.07749 0.07870 0.08253 0.08297 0.08810 0.09257 0.09475 0.09818 0.10014 0.10057 0.10695 0.11074 0.11169 0.11522 0.11876 0.12148 0.12735 0.12995 0.13117 0.13746 0.13912 0.14280 0.14710 0.14839 0.15233 0.15275 0.15940 0.16034 0.16267 0.16668 0.16754 0.16869 0.17183 0.17309 0.18027 0.18280 0.18527 0.18731 0.19122 0.19218 0.19417 0.19650 0.19991 0.20119 0.20500 0.20608 0.20970 0.21187 0.21836 0.22018 0.22093 0.22651 0.22891 0.23116 0.23388 0.23555 0.23940 0.24105 0.24319 0.24422 0.24737 0.25147 0.25284 0.25802 0.26076 0.26430 0.26564 0.26862 0.27186 0.27571 0.27772 0.28019 0.28432 0.28731 0.29085 0.29265 0.29897 0.30210 0.30424 0.30759 0.30968 0.31310 0.31471 0.31936 0.32196 0.32672 0.33051 0.33222 0.33703 0.33944 0.34251 0.34532 0.35186 0.35795 0.36090 0.36322 0.36553 0.36846 0.36959 0.37310 0.37474 0.37944 0.37982 0.38695 0.39071 0.39587 0.39876 0.40392 0.41037 0.41146 0.41487 0.41671 0.42052 0.42840 0.43275 0.43514 0.43927 0.44467 0.45060 0.45347 0.45899 0.46179 0.47013 0.47393 0.48273 0.48941 0.49347 0.49757 0.50010 0.50477 0.50699 0.51720 0.52017 0.52378 0.52812 0.53229 0.53644 0.54505 0.55056 0.55521 0.56499 0.56903 0.57507 0.58302 0.58962 0.59566 0.59791 0.60048 0.60964 0.62128 0.62934 0.63540 0.64174 0.64501 0.65518 0.66070 0.66338 0.67615 0.67630 0.68898 0.69437 0.69667 0.69957 0.70963 0.71353 0.72100 0.72601 0.72954 0.73239 0.74043 0.74831 0.75645 0.76224 0.77391 0.77936 0.78590 0.80212 0.80789 0.81530 0.82225 0.82548 0.83209 0.84072 0.85387 0.85937 0.86612 0.87385 0.88074 0.88760 0.89409 0.89541 0.91475 0.91711 0.92798 0.93426 0.93671 0.94238 0.94802 0.95360 0.95640 0.96916 0.97670 0.98758 0.99028 0.99527 1.00030 1.00604 1.00774 1.03096 1.03359 1.03706 1.04462 1.05308 1.05601 1.06394 1.06711 1.07245 1.08218 1.08344 1.10231 1.11983 1.12895 1.12988 1.13181 1.15970 1.17146 1.17920 1.18786 1.19332 1.20138 1.20998 1.21523 1.23028 1.24104 1.24357 1.25049 1.25519 1.27147 1.27901 1.29218 1.29245 1.30041 1.30387 1.30896 1.31782 1.32604 1.34497 1.35272 1.36095 1.37418 1.38609 1.39163 1.40404 1.40951 1.41071 1.41469 1.42970 1.43074 1.43791 1.44661 1.45580 1.46198 1.46499 1.47298 1.47712 1.48035 1.49004 1.49210 1.49441 1.50861 1.51655 1.52157 1.52377 1.52736 1.53330 1.53586 1.54486 1.56672 1.56898 1.58397 1.58834 1.59326 1.61369 1.61705 1.62324 1.62626 1.63511 1.64123 1.64564 1.66199 1.66849 1.67666 1.68425 1.69716 1.70236 1.70611 1.71431 1.71896 1.73048 1.74414 1.74669 1.76217 1.76981 1.77498 1.78410 1.79962 1.80844 1.82019 1.82849 1.83316 1.84186 1.85969 1.86839 1.88524 1.89391 1.90082 1.91056 1.91275 1.91797 1.92490 1.93243 1.94394 1.94888 1.95776 1.97646 1.98829 2.01659 2.01920 2.03022 2.03937 2.04872 2.05956 2.07510 2.07641 2.08584 2.08948 2.10198 2.13416 2.13931 2.16597 2.17795 2.19157 2.20448 2.21576 2.22632 2.24228 2.25003 2.26398 2.27277 2.30777 2.31298 2.34661 2.35913 2.37187 2.37941 2.38680 2.42068 2.43380 2.46280 2.49409 2.50093 2.50430 2.51646 2.53680 2.54879 2.55760 2.57757 2.58292 2.60772 2.64321 2.65000 2.66962 2.67105 2.70602 2.71255 2.71864 2.72058 2.72579 2.72788 2.74521 2.75057 2.76416 2.77025 2.77219 2.79067 2.79153 2.79573 2.80296 2.80928 2.81982 2.83030 2.83505 2.84412 2.84689 2.85592 2.86970 2.87395 2.87936 2.89501 2.90606 2.91209 2.91746 2.92127 2.92717 2.95189 2.95417 2.97016 2.98410 2.99775 3.00331 3.00830 3.03021 3.04698 3.06401 3.06998 3.10037 3.12195 3.13367 3.17549 3.20385 3.21336 3.22750 3.30041 3.32499 3.34494 3.35077 3.37020 3.40737 3.43589 3.46473 3.50215 3.50487 3.52878 3.53698 3.55360 3.55768 3.59925 3.60630 3.63713 3.66277 3.69470 3.69634 3.71907 3.72984 3.73170 3.73247 3.73413 3.73763 3.75418 3.75459 3.75514 3.76388 3.76887 3.77829 3.78274 3.79835 3.83958 3.86334 3.87358 3.89020 3.89135 3.89566 3.91344 3.92413 3.92740 3.94367 3.95385 3.96131 3.98320 4.00153 4.00587 4.07428 4.08291 4.09241 4.11533 4.15006 4.15680 4.17833 4.19241 4.19906 4.32249 4.35528 4.44542 4.48175 4.64850 4.66262 4.67412 4.73875 4.80277 4.89158 4.92430 4.93434 4.93612 4.95259 4.98587 4.98944 5.05163 5.08538 5.09065 5.10527 5.13286 5.17471 5.21408 5.25597 5.30445 5.32802 5.37625 5.78754 5.82117 6.30143 6.32244 6.33077 6.33989 6.36027 6.36068 6.37356 6.39337 6.41036 6.41511 6.41924 6.46106 6.47866 6.51010 6.72078 6.75147 6.77398 6.78103 8.20887 17.37122 17.43142 17.60181 23.48578 23.51178 23.59233 23.77219 23.82871 23.85108 23.86440 23.89579 23.90211 23.91730 24.01901 24.04610 24.14865 35.49712 35.55978 35.61636 35.67324 35.69844 49.88456 49.92888 49.93277 50.01570 66.72712 66.75312 66.76102 66.76412 66.81690 66.81822 189.32314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.560851 -0.044177 -0.112408 0.010545 -0.104642 -0.089878 -0.092314 -0.004703 -0.249261 -0.204391 -0.097684 -0.458407 -0.471638 -0.021539 -0.322349 -0.142739 -0.219735 -0.177214 0.057711 -0.257349 0.259822 -0.277934 -0.106947 0.262772 0.007083 -0.425075 0.195178 0.741031 -0.197590 0.197915 0.155557 0.438248 0.147762 0.146095 0.365534 0.177134 0.171858 0.182877 -0.00000 3.7493 -0.5781 2.6711 4.6397 -180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893 -5.3660 2.0765 3.2894 -8.4676 24.1096 -6.7893 162.3539 42.6877 51.4729 -8.7661 -56.6088 64.9471 -22.2714 16.1485 2.6555 -17.5023 -11583.6094 -2376.8584 -1914.2433 -158.2776 299.8357 93.9100 -39.3754 118.6937 -13.4657 -2314.4861 -2144.2525 -725.1327 -43.9806 23.4180 13.5428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-05T00:00:00.000 0 Wavefunction tritosulfuron CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.2359452 RMSD=5.885e-10 Dipole=-1.5176943,0.6487929,0.7795608 Quadrupole=-2.5832394,5.6119385,-3.0286991,-13.3157947,-13.7377964,2.9742962 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.435944621 -0.5753882395 -1.7057402192 0 -1.2192095386 -0.93173086 1.1469677237 0 -2.405629226 -0.63756281 2.9311888585 0 -3.0482420702 -2.0799101601 1.4539099522 0 6.0627998471 -0.0292957087 1.1682471687 0 5.8386796786 1.4190981702 -0.4346584059 0 5.0548635299 1.8565362509 1.5504119302 0 -2.928772899 -0.2028497078 -3.0172949067 0 -2.3849184992 -1.9659842898 -1.2803021352 0 -1.0864660067 2.1843529317 -1.9160307984 0 2.2688494545 -2.7373770441 0.2955240274 0 -0.8193792146 -0.0718354876 -1.553504475 0 0.9338463098 1.4422603246 -1.1854597467 0 3.0303072579 1.1378175535 -0.2970379067 0 1.546025142 -0.703469922 -0.4729132982 0 3.7016830732 -1.0140669949 0.4690846827 0 -3.331695716 0.4303125453 -0.484463606 0 -3.2955455692 0.2278721271 0.9095355041 0 -4.0908587063 1.4622448126 -1.0287809929 0 -4.0589778741 1.0680823115 1.7199362724 0 -2.4997278062 -0.8633841629 1.6012186682 0 -4.8415309861 2.2932983622 -0.2012725732 0 -4.8285288212 2.0923171888 1.1719681275 0 -0.4059933979 1.24097667 -1.5860322865 0 1.8586994527 0.5883014985 -0.6379947768 0 3.8840039577 0.2733151847 0.2421206626 0 2.4931523116 -1.4577796251 0.0867014905 0 5.236558867 0.876934626 0.6421325353 0 0.9878451676 -3.2904903066 -0.0946068104 0 -4.0811133334 1.6109896408 -2.0994190298 0 -4.045992814 0.9218938569 2.7910504103 0 -0.1946927164 -0.7485863471 -1.1029957336 0 -5.4269328135 3.0937524268 -0.6369224194 0 -5.4094961868 2.7309763161 1.8264144527 0 1.230548889 2.4076043808 -1.2564419071 0 1.048009671 -4.3408712483 0.1768912593 0 0.8389286512 -3.183863237 -1.170004549 0 0.1772472911 -2.8004204309 0.443715528 Gaussian 16 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2029,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.791;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tritosulfuron CONF4 gas 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 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 700 A 700 1130 729 112 112 3271.0294346684 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470503644 0.000000 3.121757 0.000000 4.637445 2.162769 0.000000 3.552729 2.181259 2.162330 0.000000 8.988141 7.337745 8.671346 9.343324 0.000000 8.605988 7.605376 9.139333 9.735868 2.171953 0.000000 8.522264 6.877586 7.986616 9.009176 2.172176 2.178583 0.000000 1.449773 4.560149 5.987246 4.850701 9.919540 9.282723 9.425681 0.000000 1.455115 2.884475 4.416083 2.815829 9.006115 8.933166 8.830343 2.534081 0.000000 3.079202 4.371448 5.761852 5.778322 8.094752 7.123042 7.059718 3.210236 4.394932 0.000000 5.551067 4.018939 5.762525 5.481385 4.742300 5.527490 5.517305 6.664374 4.973513 6.353939 0.000000 1.700007 2.862138 4.790481 4.247909 7.400955 6.914076 6.918066 2.570873 2.472519 2.300684 4.478970 0.000000 3.961955 3.963799 5.694256 5.935401 5.831945 4.962019 4.963809 4.580593 4.758080 2.272905 4.630865 2.345579 0.000000 5.899104 4.942325 6.566797 7.097066 3.564439 2.825777 2.833453 6.686391 6.318628 4.545789 3.993505 4.226352 2.297200 0.000000 4.170414 3.212887 5.216112 5.168610 4.852749 4.788908 4.791599 5.171877 4.206915 4.165587 2.291233 2.676150 2.342359 2.371574 0.000000 6.526314 4.968047 6.595679 6.904158 2.652070 3.362112 3.352720 7.534976 6.404156 6.232579 2.247873 5.041693 4.053638 2.380818 2.372908 0.000000 1.818054 2.996553 3.696571 3.184157 9.549829 9.223663 8.746954 2.641680 2.696662 3.188589 6.481415 2.776101 4.439626 6.403965 5.007770 7.243197 0.000000 2.867718 2.390026 2.372343 2.383980 9.365452 9.309132 8.531858 3.967372 3.230733 4.085545 6.334998 3.505394 4.873551 6.503863 5.120485 7.120226 1.409086 0.000000 2.710897 4.325664 4.788586 4.449457 10.495161 9.947390 9.510622 2.842036 3.837480 3.214814 7.735405 3.651207 5.027187 7.166010 6.064138 8.312607 1.391939 2.431722 0.000000 4.131645 3.520203 2.666443 3.316958 10.196028 10.135537 9.149454 5.033288 4.583608 4.827229 7.520098 4.744452 5.788750 7.370957 6.273998 8.131902 2.407295 1.394823 2.777018 0.000000 3.320088 1.360420 1.352283 1.342573 8.613945 8.881642 8.029471 4.685195 3.087405 4.863852 5.287345 3.660929 4.987084 6.179763 4.549254 6.305706 2.591504 1.517429 3.854497 2.485139 0.000000 4.034803 5.033863 4.933141 5.008040 11.232740 10.718470 10.059711 4.221301 5.033959 4.129501 8.724220 4.857993 5.920124 7.956767 7.060827 9.185562 2.414646 2.808906 1.392454 2.409271 4.324079 0.000000 4.595902 4.708787 4.051857 4.544930 11.096049 10.808506 9.893445 5.140699 5.334292 4.852550 8.629419 5.308958 6.259793 8.051730 7.152412 9.105393 2.783260 2.427975 2.405087 1.393390 3.787313 1.387931 0.000000 2.726575 3.584866 5.285143 5.220251 7.144574 6.352427 6.327492 3.239994 3.780769 1.209091 5.149984 1.376743 1.412850 3.671554 2.971579 5.116809 3.229607 3.950158 3.733326 4.929870 4.355528 4.764340 5.281114 0.000000 4.575830 3.869123 5.694411 5.964352 4.617185 4.070849 4.075906 5.404339 4.994520 3.585353 3.478479 2.906208 1.372704 1.338239 1.339287 2.681380 5.195068 5.393607 6.026088 6.388187 5.110514 6.927541 7.089221 2.540392 0.000000 6.667549 5.321059 6.900744 7.420387 2.386721 2.364658 2.364133 7.567328 6.828735 5.745890 3.416993 5.046307 3.479633 1.329231 2.632779 1.319889 7.253888 7.210648 8.162547 8.118285 6.625048 8.967268 8.948833 4.762624 2.230623 0.000000 5.318596 3.896476 5.723803 5.741372 3.994082 4.443061 4.437285 6.372356 5.091419 5.485411 1.315784 3.947655 3.529881 2.678230 1.333867 1.342998 6.149795 6.085023 7.288350 7.209566 5.251278 8.243245 8.209020 4.299578 2.261452 2.226053 0.000000 8.154082 6.723323 8.120131 8.834016 1.334438 1.347579 1.348185 9.012768 8.358520 6.945084 4.689423 6.511173 4.708824 2.411980 4.166659 2.441654 8.653536 8.560934 9.493959 9.359765 7.987408 10.212018 10.152038 6.077470 3.623806 1.534200 3.644952 0.000000 4.657238 3.460685 5.263946 4.489255 6.163226 6.769524 6.763032 5.780617 3.812575 6.131416 1.448830 3.969154 4.857140 4.880834 2.673454 3.586749 5.714437 5.633348 7.018148 6.910871 4.574914 8.072899 8.025524 4.970043 4.012316 4.604545 2.378582 5.996814 0.000000 2.764383 5.019457 5.759362 5.226443 10.782725 10.060345 9.841119 2.336749 4.042619 3.054552 8.060153 3.710638 5.100354 7.351515 6.298169 8.605815 2.136283 3.403518 1.080965 3.857812 4.724196 2.155630 3.390027 3.729207 6.201857 8.409237 7.577429 9.740326 7.330629 0.000000 5.005520 3.758941 2.267672 3.434280 10.282312 10.409571 9.232460 6.020806 5.260696 5.701685 7.713310 5.502153 6.393920 7.723790 6.675772 8.316607 3.388342 2.141246 3.858122 1.081122 2.644589 3.386389 2.145619 5.701777 6.836302 8.354792 7.465706 9.528150 7.170127 4.938905 0.000000 2.327339 2.479014 4.601653 4.056222 6.695680 6.445705 6.433123 3.381947 2.512088 3.171501 3.461241 1.025272 2.465808 3.822135 1.851793 4.209948 3.407811 3.823486 4.480334 5.118782 3.555157 5.626657 5.892252 2.058235 2.493976 4.414679 3.023714 5.931803 2.979349 4.654538 5.725959 0.000000 4.852935 6.090297 5.981840 6.066015 12.042675 11.391198 10.778831 4.772270 5.938748 4.615493 9.700340 5.664858 6.594530 8.687123 7.941533 10.071200 3.392223 3.891994 2.144869 3.395500 5.407100 1.083149 2.152451 5.435386 7.704396 9.768374 9.163396 10.966327 9.066534 2.479660 4.286603 6.508235 0.000000 5.678923 5.606744 4.646590 5.372049 11.818031 11.547941 10.504458 6.182463 6.392276 5.743978 9.550053 6.352069 7.139340 8.847457 8.090835 9.943907 3.866583 3.402203 3.391257 2.144867 4.629999 2.150735 1.083378 6.236981 7.968126 9.742650 9.111758 10.870993 8.993017 4.293150 2.462203 6.919753 2.489968 0.000000 4.747977 4.788408 6.327012 6.766967 5.930282 4.784072 4.775718 5.216803 5.674544 2.419392 5.473345 3.230801 1.012403 2.402487 3.223698 4.559801 5.031869 5.470669 5.409521 6.215484 5.725430 6.164138 6.535213 2.036644 2.021611 3.720444 4.282452 4.689952 5.820399 5.436815 6.814061 3.466468 6.721359 7.327945 0.000000 5.464531 4.207561 5.764397 4.849948 6.687346 7.516765 7.506617 6.568169 4.421368 7.177385 2.018841 4.970521 5.942528 5.845523 3.728398 4.265558 6.510254 6.346389 7.844601 7.597308 5.167985 8.879296 8.769823 6.031505 5.061423 5.416441 3.226265 6.707152 1.086568 8.180106 7.776849 4.010852 9.892462 9.717579 6.901427 0.000000 4.220894 3.830978 5.816407 4.818064 6.535101 6.835605 7.111990 5.147281 3.447983 5.751647 2.095662 3.547080 4.627123 4.923529 2.671755 3.948416 5.561146 5.749635 6.775623 7.100724 4.920460 7.950180 8.089684 4.615422 3.943627 4.818575 2.700950 6.254044 1.090883 6.932621 7.510636 2.646401 8.885587 9.110799 5.605832 1.787879 0.000000 4.049654 2.436525 4.187688 3.455924 6.545518 7.115314 6.833971 5.326662 3.198940 5.658033 2.097793 3.525242 4.607276 4.919185 2.666639 3.951373 4.859201 4.631181 6.209291 5.877045 3.501160 7.179841 7.037544 4.559927 3.934567 4.819599 2.700659 6.257711 1.089508 6.637899 6.099292 2.596282 8.204626 7.982475 5.578844 1.789528 1.785761 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4584,-.0968,-1.6234;1.0857,1.3775,.7615;2.1736,1.8803,2.5618;2.8908,2.5972,.652;-6.1831,.3745,.8036;-5.8659,-1.6015,-.0404;-5.1905,-1.1563,1.9824;3.0238,-.9662,-2.6364;2.3788,1.3432,-1.8167;1.1329,-2.7299,-.7339;-2.3573,2.576,-.9302;.8378,-.5342,-1.3541;-.9272,-1.8051,-.4759;-3.0704,-1.2149,.1035;-1.5857,.4262,-.749;-3.7909,1.0426,-.1263;3.2896,-.4822,-.0531;3.1763,.2786,1.1275;4.0814,-1.6266,-.0825;3.8973,-.1299,2.2495;2.3396,1.5371,1.2644;4.7887,-2.0201,1.0506;4.6996,-1.2686,2.2141;.4318,-1.7528,-.8586;-1.8839,-.8256,-.3778;-3.9556,-.2274,.1932;-2.5649,1.3195,-.5995;-5.3258,-.6463,.7418;-1.0589,2.9511,-1.4524;4.1309,-2.2058,-.9938;3.825,.4465,3.1612;.1868,.2518,-1.256;5.4001,-2.9135,1.0154;5.2462,-1.5632,3.1018;-1.2159,-2.7205,-.1539;-1.1378,4.0176,-1.6447;-.8508,2.4124,-2.3779;-.2772,2.7496,-.7207; 0.2789889 0.0860689 0.0826025 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 NBasis= 700 RedAO= T EigKep= 1.15D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 5.03D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.23594518498 -2073.23594518496 0.000000000023 -2073.23594518 2 2.067186320059e+03 -1.142789385029e+04 4.016489200738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 4.7855 259.08 0.0007 0.000 106 113 0.17388 107 113 0.24294 107 114 0.12529 109 113 0.54808 109 114 0.23776 111 113 -0.12624 -2073.06007998 2 Singlet-A 5.0127 247.34 0.1542 0.000 108 113 0.16376 110 113 -0.11091 110 116 -0.10550 111 113 -0.12869 111 114 -0.16306 112 113 0.60265 3 Singlet-A 5.0538 245.33 0.0098 0.000 105 113 -0.11358 106 113 -0.33485 106 114 -0.14369 108 113 0.46407 108 114 0.17826 111 113 0.21200 4 Singlet-A 5.0985 243.18 0.0059 0.000 106 113 0.11548 108 113 -0.13103 110 116 -0.24194 111 113 0.40139 111 114 -0.21319 112 114 -0.37049 112 116 -0.13520 5 Singlet-A 5.2894 234.40 0.0067 0.000 106 113 0.25184 107 113 0.22555 108 113 0.12219 109 113 -0.19234 109 114 0.15193 109 115 0.20699 111 113 0.29156 111 115 -0.13622 112 113 0.12931 112 114 0.30482 6 Singlet-A 5.3347 232.41 0.0453 0.000 107 113 -0.10549 110 113 0.58194 111 114 0.19161 112 113 0.20894 112 116 0.10019 7 Singlet-A 5.4421 227.82 0.0126 0.000 107 115 0.11594 109 113 -0.21592 109 114 0.12184 109 115 0.37268 111 113 -0.28587 111 114 0.12708 112 114 -0.36831 8 Singlet-A 5.4499 227.50 0.0045 0.000 109 115 -0.13853 110 113 -0.27980 110 114 0.14027 111 113 0.14567 111 114 0.50669 112 113 0.16719 112 114 -0.16738 9 Singlet-A 5.5033 225.29 0.0066 0.000 106 113 -0.19184 107 113 -0.20542 107 115 0.23209 108 113 -0.23253 108 114 0.14496 108 115 0.24456 109 113 0.12010 109 115 0.33903 111 113 0.15827 112 114 0.16883 10 Singlet-A 5.5407 223.77 0.0126 0.000 107 113 0.15550 107 114 -0.20341 108 113 -0.10034 108 114 0.10417 109 114 0.16029 109 115 -0.12645 110 113 0.13584 110 114 0.53075 111 113 -0.11466 PT19233.700S Mon Jun 5 17:25:41 2023 -89.10410 -24.74115 -24.73937 -24.73421 -24.72962 -24.72903 -24.72900 -19.21156 -19.14928 -19.14890 -19.13783 -14.40503 -14.38541 -14.37071 -14.36303 -14.36058 -10.46247 -10.45078 -10.35831 -10.35694 -10.34813 -10.31287 -10.25909 -10.25498 -10.25334 -10.22908 -10.22655 -10.22548 -10.22318 -8.16483 -6.12821 -6.12686 -6.12588 -1.34662 -1.33870 -1.25851 -1.25589 -1.25041 -1.24820 -1.15959 -1.14902 -1.10968 -1.07595 -1.04721 -1.00558 -0.96396 -0.95420 -0.93012 -0.92118 -0.82952 -0.81654 -0.79529 -0.76683 -0.74804 -0.73746 -0.71949 -0.68952 -0.67867 -0.66675 -0.64563 -0.63466 -0.63004 -0.62589 -0.61969 -0.61689 -0.60933 -0.60454 -0.57883 -0.57203 -0.55927 -0.54488 -0.53956 -0.53190 -0.51911 -0.51777 -0.50372 -0.50303 -0.49572 -0.49109 -0.48997 -0.48774 -0.48251 -0.47763 -0.47441 -0.47151 -0.46623 -0.45594 -0.45323 -0.45075 -0.44544 -0.44387 -0.44100 -0.43081 -0.42418 -0.41996 -0.41698 -0.41317 -0.40099 -0.39641 -0.38979 -0.38156 -0.36216 -0.35197 -0.34491 -0.33711 -0.33019 -0.32728 -0.32446 -0.31829 -0.31093 -0.30901 -0.30424 -0.09545 -0.08744 -0.07222 -0.06370 -0.01754 -0.01217 -0.00567 0.00420 0.00737 0.01319 0.01586 0.02229 0.02629 0.03038 0.03472 0.03561 0.04012 0.04259 0.05202 0.05243 0.05421 0.05766 0.06041 0.06621 0.06689 0.06992 0.07287 0.07749 0.07870 0.08253 0.08297 0.08810 0.09257 0.09475 0.09818 0.10014 0.10057 0.10695 0.11074 0.11169 0.11522 0.11876 0.12148 0.12735 0.12995 0.13117 0.13746 0.13912 0.14280 0.14710 0.14839 0.15233 0.15275 0.15940 0.16034 0.16267 0.16668 0.16754 0.16869 0.17183 0.17309 0.18027 0.18280 0.18527 0.18731 0.19122 0.19218 0.19417 0.19650 0.19991 0.20119 0.20500 0.20608 0.20970 0.21187 0.21836 0.22018 0.22093 0.22651 0.22891 0.23116 0.23388 0.23555 0.23940 0.24105 0.24319 0.24422 0.24737 0.25147 0.25284 0.25802 0.26076 0.26430 0.26564 0.26862 0.27186 0.27571 0.27772 0.28019 0.28432 0.28731 0.29085 0.29265 0.29897 0.30210 0.30424 0.30759 0.30968 0.31310 0.31471 0.31936 0.32196 0.32672 0.33051 0.33222 0.33703 0.33944 0.34251 0.34532 0.35186 0.35795 0.36090 0.36322 0.36553 0.36846 0.36959 0.37310 0.37474 0.37944 0.37982 0.38695 0.39071 0.39587 0.39876 0.40392 0.41037 0.41146 0.41487 0.41671 0.42052 0.42840 0.43275 0.43514 0.43927 0.44467 0.45060 0.45347 0.45899 0.46179 0.47013 0.47393 0.48273 0.48941 0.49347 0.49757 0.50010 0.50477 0.50699 0.51720 0.52017 0.52378 0.52812 0.53229 0.53644 0.54505 0.55056 0.55521 0.56499 0.56903 0.57507 0.58302 0.58962 0.59566 0.59791 0.60048 0.60964 0.62128 0.62934 0.63540 0.64174 0.64501 0.65518 0.66070 0.66338 0.67615 0.67630 0.68898 0.69437 0.69667 0.69957 0.70963 0.71353 0.72100 0.72601 0.72954 0.73239 0.74043 0.74831 0.75645 0.76224 0.77391 0.77936 0.78590 0.80212 0.80789 0.81530 0.82225 0.82548 0.83209 0.84072 0.85387 0.85937 0.86612 0.87385 0.88074 0.88760 0.89409 0.89541 0.91475 0.91711 0.92798 0.93426 0.93671 0.94238 0.94802 0.95360 0.95640 0.96916 0.97670 0.98758 0.99028 0.99527 1.00030 1.00604 1.00774 1.03096 1.03359 1.03706 1.04462 1.05308 1.05601 1.06394 1.06711 1.07245 1.08218 1.08344 1.10231 1.11983 1.12895 1.12988 1.13181 1.15970 1.17146 1.17920 1.18786 1.19332 1.20138 1.20998 1.21523 1.23028 1.24104 1.24357 1.25049 1.25519 1.27147 1.27901 1.29218 1.29245 1.30041 1.30387 1.30896 1.31782 1.32604 1.34497 1.35272 1.36095 1.37418 1.38609 1.39163 1.40404 1.40951 1.41071 1.41469 1.42970 1.43074 1.43791 1.44661 1.45580 1.46198 1.46499 1.47298 1.47712 1.48035 1.49004 1.49210 1.49441 1.50861 1.51655 1.52157 1.52377 1.52736 1.53330 1.53586 1.54486 1.56672 1.56898 1.58397 1.58834 1.59326 1.61369 1.61705 1.62324 1.62626 1.63511 1.64123 1.64564 1.66199 1.66849 1.67666 1.68425 1.69716 1.70236 1.70611 1.71431 1.71896 1.73048 1.74414 1.74669 1.76217 1.76981 1.77498 1.78410 1.79962 1.80844 1.82019 1.82849 1.83316 1.84186 1.85969 1.86839 1.88524 1.89391 1.90082 1.91056 1.91275 1.91797 1.92490 1.93243 1.94394 1.94888 1.95776 1.97646 1.98829 2.01659 2.01920 2.03022 2.03937 2.04872 2.05956 2.07510 2.07641 2.08584 2.08948 2.10198 2.13416 2.13931 2.16597 2.17795 2.19157 2.20448 2.21576 2.22632 2.24228 2.25003 2.26398 2.27277 2.30777 2.31298 2.34661 2.35913 2.37187 2.37941 2.38680 2.42068 2.43380 2.46280 2.49409 2.50093 2.50430 2.51646 2.53680 2.54879 2.55760 2.57757 2.58292 2.60772 2.64321 2.65000 2.66962 2.67105 2.70602 2.71255 2.71864 2.72058 2.72579 2.72788 2.74521 2.75057 2.76416 2.77025 2.77219 2.79067 2.79153 2.79573 2.80296 2.80928 2.81982 2.83030 2.83505 2.84412 2.84689 2.85592 2.86970 2.87395 2.87936 2.89501 2.90606 2.91209 2.91746 2.92127 2.92717 2.95189 2.95417 2.97016 2.98410 2.99775 3.00331 3.00830 3.03021 3.04698 3.06401 3.06998 3.10037 3.12195 3.13367 3.17549 3.20385 3.21336 3.22750 3.30041 3.32499 3.34494 3.35077 3.37020 3.40737 3.43589 3.46473 3.50215 3.50487 3.52878 3.53698 3.55360 3.55768 3.59925 3.60630 3.63713 3.66277 3.69470 3.69634 3.71907 3.72984 3.73170 3.73247 3.73413 3.73763 3.75418 3.75459 3.75514 3.76388 3.76887 3.77829 3.78274 3.79835 3.83958 3.86334 3.87358 3.89020 3.89135 3.89566 3.91344 3.92413 3.92740 3.94367 3.95385 3.96131 3.98320 4.00153 4.00587 4.07428 4.08291 4.09241 4.11533 4.15006 4.15680 4.17833 4.19241 4.19906 4.32249 4.35528 4.44542 4.48175 4.64850 4.66262 4.67412 4.73875 4.80277 4.89158 4.92430 4.93434 4.93612 4.95259 4.98587 4.98944 5.05163 5.08538 5.09065 5.10527 5.13286 5.17471 5.21408 5.25597 5.30445 5.32802 5.37625 5.78754 5.82117 6.30143 6.32244 6.33077 6.33989 6.36027 6.36068 6.37356 6.39337 6.41036 6.41511 6.41924 6.46106 6.47866 6.51010 6.72078 6.75147 6.77398 6.78103 8.20887 17.37122 17.43142 17.60181 23.48578 23.51178 23.59233 23.77219 23.82871 23.85108 23.86440 23.89579 23.90211 23.91730 24.01901 24.04610 24.14865 35.49712 35.55978 35.61636 35.67324 35.69844 49.88456 49.92888 49.93277 50.01570 66.72712 66.75312 66.76102 66.76412 66.81690 66.81822 189.32314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.560851 -0.044177 -0.112408 0.010545 -0.104642 -0.089878 -0.092314 -0.004703 -0.249261 -0.204391 -0.097684 -0.458407 -0.471638 -0.021539 -0.322349 -0.142739 -0.219735 -0.177214 0.057711 -0.257349 0.259822 -0.277934 -0.106947 0.262772 0.007083 -0.425075 0.195178 0.741031 -0.197590 0.197915 0.155557 0.438248 0.147762 0.146095 0.365534 0.177134 0.171858 0.182877 0.00000 3.7493 -0.5781 2.6711 4.6397 -180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893 -5.3660 2.0765 3.2894 -8.4676 24.1096 -6.7893 162.3539 42.6877 51.4729 -8.7661 -56.6088 64.9471 -22.2714 16.1485 2.6555 -17.5023 -11583.6094 -2376.8584 -1914.2433 -158.2776 299.8357 93.9100 -39.3754 118.6937 -13.4657 -2314.4861 -2144.2525 -725.1327 -43.9806 23.4180 13.5428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-05T00:00:00.000 0 Electronic spectrum tritosulfuron CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.2359452 RMSD=6.554e-10 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.435944621 -0.5753882395 -1.7057402192 0 -1.2192095386 -0.93173086 1.1469677237 0 -2.405629226 -0.63756281 2.9311888585 0 -3.0482420702 -2.0799101601 1.4539099522 0 6.0627998471 -0.0292957087 1.1682471687 0 5.8386796786 1.4190981702 -0.4346584059 0 5.0548635299 1.8565362509 1.5504119302 0 -2.928772899 -0.2028497078 -3.0172949067 0 -2.3849184992 -1.9659842898 -1.2803021352 0 -1.0864660067 2.1843529317 -1.9160307984 0 2.2688494545 -2.7373770441 0.2955240274 0 -0.8193792146 -0.0718354876 -1.553504475 0 0.9338463098 1.4422603246 -1.1854597467 0 3.0303072579 1.1378175535 -0.2970379067 0 1.546025142 -0.703469922 -0.4729132982 0 3.7016830732 -1.0140669949 0.4690846827 0 -3.331695716 0.4303125453 -0.484463606 0 -3.2955455692 0.2278721271 0.9095355041 0 -4.0908587063 1.4622448126 -1.0287809929 0 -4.0589778741 1.0680823115 1.7199362724 0 -2.4997278062 -0.8633841629 1.6012186682 0 -4.8415309861 2.2932983622 -0.2012725732 0 -4.8285288212 2.0923171888 1.1719681275 0 -0.4059933979 1.24097667 -1.5860322865 0 1.8586994527 0.5883014985 -0.6379947768 0 3.8840039577 0.2733151847 0.2421206626 0 2.4931523116 -1.4577796251 0.0867014905 0 5.236558867 0.876934626 0.6421325353 0 0.9878451676 -3.2904903066 -0.0946068104 0 -4.0811133334 1.6109896408 -2.0994190298 0 -4.045992814 0.9218938569 2.7910504103 0 -0.1946927164 -0.7485863471 -1.1029957336 0 -5.4269328135 3.0937524268 -0.6369224194 0 -5.4094961868 2.7309763161 1.8264144527 0 1.230548889 2.4076043808 -1.2564419071 0 1.048009671 -4.3408712483 0.1768912593 0 0.8389286512 -3.183863237 -1.170004549 0 0.1772472911 -2.8004204309 0.443715528 Gaussian 16 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4359,-.5754,-1.7057;-1.2192,-.9317,1.147;-2.4056,-.6376,2.9312;-3.0482,-2.0799,1.4539;6.0628,-.0293,1.1682;5.8387,1.4191,-.4347;5.0549,1.8565,1.5504;-2.9288,-.2029,-3.0173;-2.3849,-1.966,-1.2803;-1.0865,2.1844,-1.916;2.2688,-2.7374,.2955;-.8194,-.0718,-1.5535;.9338,1.4423,-1.1855;3.0303,1.1378,-.297;1.546,-.7035,-.4729;3.7017,-1.0141,.4691;-3.3317,.4303,-.4845;-3.2955,.2279,.9095;-4.0909,1.4622,-1.0288;-4.059,1.0681,1.7199;-2.4997,-.8634,1.6012;-4.8415,2.2933,-.2013;-4.8285,2.0923,1.172;-.406,1.241,-1.586;1.8587,.5883,-.638;3.884,.2733,.2421;2.4932,-1.4578,.0867;5.2366,.8769,.6421;.9878,-3.2905,-.0946;-4.0811,1.611,-2.0994;-4.046,.9219,2.791;-.1947,-.7486,-1.103;-5.4269,3.0938,-.6369;-5.4095,2.731,1.8264;1.2305,2.4076,-1.2564;1.048,-4.3409,.1769;.8389,-3.1839,-1.17;.1772,-2.8004,.4437; oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/ga #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tritosulfuron CONF4 gas 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 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1394 A 1220 A 1220 1795 1394 112 112 3271.0294346684 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470503644 0.000000 3.121757 0.000000 4.637445 2.162769 0.000000 3.552729 2.181259 2.162330 0.000000 8.988141 7.337745 8.671346 9.343324 0.000000 8.605988 7.605376 9.139333 9.735868 2.171953 0.000000 8.522264 6.877586 7.986616 9.009176 2.172176 2.178583 0.000000 1.449773 4.560149 5.987246 4.850701 9.919540 9.282723 9.425681 0.000000 1.455115 2.884475 4.416083 2.815829 9.006115 8.933166 8.830343 2.534081 0.000000 3.079202 4.371448 5.761852 5.778322 8.094752 7.123042 7.059718 3.210236 4.394932 0.000000 5.551067 4.018939 5.762525 5.481385 4.742300 5.527490 5.517305 6.664374 4.973513 6.353939 0.000000 1.700007 2.862138 4.790481 4.247909 7.400955 6.914076 6.918066 2.570873 2.472519 2.300684 4.478970 0.000000 3.961955 3.963799 5.694256 5.935401 5.831945 4.962019 4.963809 4.580593 4.758080 2.272905 4.630865 2.345579 0.000000 5.899104 4.942325 6.566797 7.097066 3.564439 2.825777 2.833453 6.686391 6.318628 4.545789 3.993505 4.226352 2.297200 0.000000 4.170414 3.212887 5.216112 5.168610 4.852749 4.788908 4.791599 5.171877 4.206915 4.165587 2.291233 2.676150 2.342359 2.371574 0.000000 6.526314 4.968047 6.595679 6.904158 2.652070 3.362112 3.352720 7.534976 6.404156 6.232579 2.247873 5.041693 4.053638 2.380818 2.372908 0.000000 1.818054 2.996553 3.696571 3.184157 9.549829 9.223663 8.746954 2.641680 2.696662 3.188589 6.481415 2.776101 4.439626 6.403965 5.007770 7.243197 0.000000 2.867718 2.390026 2.372343 2.383980 9.365452 9.309132 8.531858 3.967372 3.230733 4.085545 6.334998 3.505394 4.873551 6.503863 5.120485 7.120226 1.409086 0.000000 2.710897 4.325664 4.788586 4.449457 10.495161 9.947390 9.510622 2.842036 3.837480 3.214814 7.735405 3.651207 5.027187 7.166010 6.064138 8.312607 1.391939 2.431722 0.000000 4.131645 3.520203 2.666443 3.316958 10.196028 10.135537 9.149454 5.033288 4.583608 4.827229 7.520098 4.744452 5.788750 7.370957 6.273998 8.131902 2.407295 1.394823 2.777018 0.000000 3.320088 1.360420 1.352283 1.342573 8.613945 8.881642 8.029471 4.685195 3.087405 4.863852 5.287345 3.660929 4.987084 6.179763 4.549254 6.305706 2.591504 1.517429 3.854497 2.485139 0.000000 4.034803 5.033863 4.933141 5.008040 11.232740 10.718470 10.059711 4.221301 5.033959 4.129501 8.724220 4.857993 5.920124 7.956767 7.060827 9.185562 2.414646 2.808906 1.392454 2.409271 4.324079 0.000000 4.595902 4.708787 4.051857 4.544930 11.096049 10.808506 9.893445 5.140699 5.334292 4.852550 8.629419 5.308958 6.259793 8.051730 7.152412 9.105393 2.783260 2.427975 2.405087 1.393390 3.787313 1.387931 0.000000 2.726575 3.584866 5.285143 5.220251 7.144574 6.352427 6.327492 3.239994 3.780769 1.209091 5.149984 1.376743 1.412850 3.671554 2.971579 5.116809 3.229607 3.950158 3.733326 4.929870 4.355528 4.764340 5.281114 0.000000 4.575830 3.869123 5.694411 5.964352 4.617185 4.070849 4.075906 5.404339 4.994520 3.585353 3.478479 2.906208 1.372704 1.338239 1.339287 2.681380 5.195068 5.393607 6.026088 6.388187 5.110514 6.927541 7.089221 2.540392 0.000000 6.667549 5.321059 6.900744 7.420387 2.386721 2.364658 2.364133 7.567328 6.828735 5.745890 3.416993 5.046307 3.479633 1.329231 2.632779 1.319889 7.253888 7.210648 8.162547 8.118285 6.625048 8.967268 8.948833 4.762624 2.230623 0.000000 5.318596 3.896476 5.723803 5.741372 3.994082 4.443061 4.437285 6.372356 5.091419 5.485411 1.315784 3.947655 3.529881 2.678230 1.333867 1.342998 6.149795 6.085023 7.288350 7.209566 5.251278 8.243245 8.209020 4.299578 2.261452 2.226053 0.000000 8.154082 6.723323 8.120131 8.834016 1.334438 1.347579 1.348185 9.012768 8.358520 6.945084 4.689423 6.511173 4.708824 2.411980 4.166659 2.441654 8.653536 8.560934 9.493959 9.359765 7.987408 10.212018 10.152038 6.077470 3.623806 1.534200 3.644952 0.000000 4.657238 3.460685 5.263946 4.489255 6.163226 6.769524 6.763032 5.780617 3.812575 6.131416 1.448830 3.969154 4.857140 4.880834 2.673454 3.586749 5.714437 5.633348 7.018148 6.910871 4.574914 8.072899 8.025524 4.970043 4.012316 4.604545 2.378582 5.996814 0.000000 2.764383 5.019457 5.759362 5.226443 10.782725 10.060345 9.841119 2.336749 4.042619 3.054552 8.060153 3.710638 5.100354 7.351515 6.298169 8.605815 2.136283 3.403518 1.080965 3.857812 4.724196 2.155630 3.390027 3.729207 6.201857 8.409237 7.577429 9.740326 7.330629 0.000000 5.005520 3.758941 2.267672 3.434280 10.282312 10.409571 9.232460 6.020806 5.260696 5.701685 7.713310 5.502153 6.393920 7.723790 6.675772 8.316607 3.388342 2.141246 3.858122 1.081122 2.644589 3.386389 2.145619 5.701777 6.836302 8.354792 7.465706 9.528150 7.170127 4.938905 0.000000 2.327339 2.479014 4.601653 4.056222 6.695680 6.445705 6.433123 3.381947 2.512088 3.171501 3.461241 1.025272 2.465808 3.822135 1.851793 4.209948 3.407811 3.823486 4.480334 5.118782 3.555157 5.626657 5.892252 2.058235 2.493976 4.414679 3.023714 5.931803 2.979349 4.654538 5.725959 0.000000 4.852935 6.090297 5.981840 6.066015 12.042675 11.391198 10.778831 4.772270 5.938748 4.615493 9.700340 5.664858 6.594530 8.687123 7.941533 10.071200 3.392223 3.891994 2.144869 3.395500 5.407100 1.083149 2.152451 5.435386 7.704396 9.768374 9.163396 10.966327 9.066534 2.479660 4.286603 6.508235 0.000000 5.678923 5.606744 4.646590 5.372049 11.818031 11.547941 10.504458 6.182463 6.392276 5.743978 9.550053 6.352069 7.139340 8.847457 8.090835 9.943907 3.866583 3.402203 3.391257 2.144867 4.629999 2.150735 1.083378 6.236981 7.968126 9.742650 9.111758 10.870993 8.993017 4.293150 2.462203 6.919753 2.489968 0.000000 4.747977 4.788408 6.327012 6.766967 5.930282 4.784072 4.775718 5.216803 5.674544 2.419392 5.473345 3.230801 1.012403 2.402487 3.223698 4.559801 5.031869 5.470669 5.409521 6.215484 5.725430 6.164138 6.535213 2.036644 2.021611 3.720444 4.282452 4.689952 5.820399 5.436815 6.814061 3.466468 6.721359 7.327945 0.000000 5.464531 4.207561 5.764397 4.849948 6.687346 7.516765 7.506617 6.568169 4.421368 7.177385 2.018841 4.970521 5.942528 5.845523 3.728398 4.265558 6.510254 6.346389 7.844601 7.597308 5.167985 8.879296 8.769823 6.031505 5.061423 5.416441 3.226265 6.707152 1.086568 8.180106 7.776849 4.010852 9.892462 9.717579 6.901427 0.000000 4.220894 3.830978 5.816407 4.818064 6.535101 6.835605 7.111990 5.147281 3.447983 5.751647 2.095662 3.547080 4.627123 4.923529 2.671755 3.948416 5.561146 5.749635 6.775623 7.100724 4.920460 7.950180 8.089684 4.615422 3.943627 4.818575 2.700950 6.254044 1.090883 6.932621 7.510636 2.646401 8.885587 9.110799 5.605832 1.787879 0.000000 4.049654 2.436525 4.187688 3.455924 6.545518 7.115314 6.833971 5.326662 3.198940 5.658033 2.097793 3.525242 4.607276 4.919185 2.666639 3.951373 4.859201 4.631181 6.209291 5.877045 3.501160 7.179841 7.037544 4.559927 3.934567 4.819599 2.700659 6.257711 1.089508 6.637899 6.099292 2.596282 8.204626 7.982475 5.578844 1.789528 1.785761 0.000000 C13H9F6N5O4S 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 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4584,-.0968,-1.6234;1.0857,1.3775,.7615;2.1736,1.8803,2.5618;2.8908,2.5972,.652;-6.1831,.3745,.8036;-5.8659,-1.6015,-.0404;-5.1905,-1.1563,1.9824;3.0238,-.9662,-2.6364;2.3788,1.3432,-1.8167;1.1329,-2.7299,-.7339;-2.3573,2.576,-.9302;.8378,-.5342,-1.3541;-.9272,-1.8051,-.4759;-3.0704,-1.2149,.1035;-1.5857,.4262,-.749;-3.7909,1.0426,-.1263;3.2896,-.4822,-.0531;3.1763,.2786,1.1275;4.0814,-1.6266,-.0825;3.8973,-.1299,2.2495;2.3396,1.5371,1.2644;4.7887,-2.0201,1.0506;4.6996,-1.2686,2.2141;.4318,-1.7528,-.8586;-1.8839,-.8256,-.3778;-3.9556,-.2274,.1932;-2.5649,1.3195,-.5995;-5.3258,-.6463,.7418;-1.0589,2.9511,-1.4524;4.1309,-2.2058,-.9938;3.825,.4465,3.1612;.1868,.2518,-1.256;5.4001,-2.9135,1.0154;5.2462,-1.5632,3.1018;-1.2159,-2.7205,-.1539;-1.1378,4.0176,-1.6447;-.8508,2.4124,-2.3779;-.2772,2.7496,-.7207; 0.2789889 0.0860689 0.0826025 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 NBasis= 1220 RedAO= T EigKep= 1.07D-06 NBF= 1220 NBsUse= 1218 1.00D-06 EigRej= 7.38D-07 NBFU= 1218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1336 1332 1335 1336 1336 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.23890604120 -2073.32112482219 -0.082218780994 -2073.39742362805 -0.076298805852 -2073.40517593556 -0.007752307509 -2073.40566544332 -0.000489507769 -2073.40570399391 -0.000038550589 -2073.40570926614 -0.000005272229 -2073.40570996064 -0.000000694501 -2073.40571001991 -0.000000059267 -2073.40571002938 -0.000000009467 -2073.40571002957 -0.000000000194 -2073.40571002956 0.000000000006 -2073.40571003 12 2.066444417999e+03 -1.142861109760e+04 4.017778585271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320711061 LenY= 11318766431 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT20609.300S Mon Jun 5 18:08:40 2023 -89.08238 -24.73755 -24.73594 -24.73135 -24.72753 -24.72709 -24.72707 -19.21045 -19.14641 -19.14639 -19.13484 -14.40172 -14.38163 -14.36648 -14.35916 -14.35677 -10.45584 -10.44538 -10.35321 -10.35211 -10.34323 -10.30828 -10.25368 -10.25072 -10.25015 -10.22493 -10.22229 -10.22176 -10.21919 -8.13696 -6.10136 -6.09907 -6.09859 -1.33936 -1.33256 -1.25251 -1.25028 -1.24570 -1.24363 -1.14488 -1.14366 -1.10352 -1.06999 -1.03519 -1.00050 -0.95783 -0.94855 -0.92481 -0.91601 -0.82470 -0.81074 -0.79107 -0.76292 -0.74250 -0.73243 -0.71341 -0.68497 -0.67327 -0.66190 -0.64033 -0.63009 -0.62496 -0.62125 -0.61494 -0.61346 -0.60481 -0.60026 -0.57425 -0.56699 -0.55378 -0.54042 -0.53704 -0.52636 -0.51423 -0.51308 -0.50084 -0.49956 -0.49230 -0.48881 -0.48797 -0.48406 -0.47829 -0.47458 -0.47167 -0.46930 -0.46355 -0.45275 -0.45169 -0.44937 -0.44183 -0.44090 -0.43876 -0.42993 -0.42155 -0.41670 -0.41387 -0.40989 -0.39719 -0.39558 -0.38710 -0.38007 -0.36113 -0.35016 -0.34399 -0.33539 -0.32787 -0.32516 -0.32176 -0.31594 -0.30851 -0.30648 -0.30182 -0.09296 -0.08510 -0.06926 -0.06146 -0.01730 -0.01113 -0.00463 0.00376 0.00894 0.01336 0.01802 0.02300 0.02581 0.02971 0.03466 0.03725 0.04057 0.04395 0.05108 0.05257 0.05366 0.05758 0.05969 0.06559 0.06709 0.06942 0.07373 0.07693 0.08005 0.08222 0.08472 0.08758 0.09179 0.09544 0.09682 0.09948 0.10107 0.10666 0.10987 0.11108 0.11440 0.11890 0.12091 0.12550 0.12884 0.13030 0.13578 0.13699 0.14089 0.14590 0.14625 0.15017 0.15108 0.15642 0.15979 0.16327 0.16482 0.16515 0.16748 0.16940 0.17102 0.17886 0.17973 0.18231 0.18522 0.18706 0.18979 0.19143 0.19309 0.19655 0.19850 0.20187 0.20288 0.20625 0.20734 0.21537 0.21604 0.21674 0.21966 0.22410 0.22636 0.22897 0.23051 0.23442 0.23550 0.23718 0.23800 0.24194 0.24608 0.24751 0.25134 0.25298 0.25482 0.25910 0.26073 0.26377 0.26770 0.26859 0.27470 0.27814 0.28003 0.28258 0.28623 0.29036 0.29204 0.29478 0.29661 0.29938 0.30319 0.30578 0.30641 0.31345 0.31537 0.31772 0.31824 0.32141 0.32420 0.32686 0.33159 0.33525 0.33771 0.34167 0.34564 0.34904 0.34951 0.35246 0.35343 0.35671 0.36251 0.36495 0.36681 0.36804 0.37667 0.37786 0.37960 0.38269 0.38926 0.39158 0.39457 0.39716 0.39839 0.40001 0.40449 0.40908 0.41237 0.41344 0.41793 0.41949 0.42060 0.42373 0.42825 0.43301 0.43791 0.43910 0.44298 0.44613 0.44909 0.45059 0.45561 0.46020 0.46386 0.46489 0.46956 0.47312 0.48147 0.48264 0.48768 0.48981 0.49126 0.49280 0.49768 0.49886 0.50463 0.51479 0.51805 0.52166 0.52657 0.53034 0.53201 0.53329 0.53968 0.54708 0.55177 0.55586 0.55969 0.56057 0.56390 0.56731 0.57274 0.57645 0.57773 0.57947 0.58775 0.58944 0.59284 0.59742 0.60296 0.60634 0.60927 0.61687 0.61932 0.62314 0.63087 0.63231 0.63444 0.63556 0.64060 0.64755 0.64956 0.65457 0.65766 0.66155 0.66666 0.67031 0.67131 0.67687 0.67956 0.68460 0.68686 0.69632 0.69923 0.70415 0.70891 0.71123 0.71342 0.71975 0.72658 0.72769 0.73111 0.73611 0.73762 0.74454 0.74578 0.74997 0.75395 0.75695 0.76090 0.76975 0.77145 0.77781 0.78575 0.78681 0.79426 0.79574 0.80068 0.80409 0.80842 0.81143 0.82918 0.83355 0.83488 0.83936 0.84633 0.84930 0.85279 0.85775 0.86156 0.86659 0.87005 0.87632 0.88510 0.88736 0.89349 0.89527 0.90253 0.90663 0.91455 0.92384 0.92907 0.93873 0.94009 0.94907 0.95407 0.95859 0.96588 0.96974 0.97874 0.98218 0.98755 0.98961 0.99519 0.99710 1.00220 1.00987 1.01381 1.01977 1.02353 1.03103 1.03330 1.04205 1.04790 1.05160 1.05621 1.05954 1.06271 1.06645 1.07296 1.08496 1.09255 1.09463 1.10081 1.10220 1.10579 1.10978 1.11339 1.12139 1.12416 1.12653 1.13116 1.13691 1.14052 1.14512 1.14661 1.15114 1.15738 1.16694 1.17115 1.17217 1.17837 1.18456 1.19010 1.19483 1.19873 1.20092 1.20432 1.20718 1.21180 1.21541 1.21810 1.22166 1.22892 1.23345 1.23547 1.23816 1.24179 1.24768 1.25218 1.25567 1.25716 1.25936 1.26551 1.27429 1.27607 1.27826 1.28146 1.28358 1.29126 1.29449 1.29897 1.30665 1.30938 1.31433 1.31875 1.32208 1.32325 1.32637 1.32787 1.33314 1.33840 1.34552 1.35063 1.35677 1.36262 1.36387 1.36761 1.37033 1.37408 1.37864 1.38192 1.38410 1.38887 1.39373 1.39568 1.40021 1.40364 1.40951 1.41488 1.41584 1.41933 1.42354 1.43138 1.43441 1.43620 1.44273 1.44623 1.45367 1.45726 1.46521 1.46646 1.47118 1.47515 1.47942 1.48593 1.48682 1.49617 1.49985 1.50615 1.51039 1.51526 1.52859 1.53418 1.53806 1.54263 1.55013 1.55486 1.56807 1.56953 1.57746 1.58087 1.58409 1.59033 1.59572 1.60266 1.61421 1.61813 1.62171 1.62865 1.64234 1.64692 1.64937 1.65510 1.65828 1.67294 1.67526 1.68084 1.68533 1.68736 1.69282 1.69522 1.70037 1.70408 1.71223 1.71725 1.73432 1.73784 1.74272 1.75088 1.76198 1.76631 1.77562 1.77979 1.78681 1.79576 1.80620 1.80954 1.82081 1.82745 1.83268 1.83540 1.84598 1.84817 1.86024 1.87217 1.87496 1.88403 1.88895 1.88966 1.90302 1.90465 1.91384 1.91976 1.93344 1.93915 1.94245 1.95301 1.95531 1.96634 1.97089 1.97427 1.98192 1.98789 2.00143 2.00425 2.01002 2.01909 2.02284 2.02581 2.04147 2.04360 2.05614 2.06288 2.06899 2.07809 2.08127 2.10000 2.10570 2.11663 2.12065 2.12866 2.13831 2.14771 2.16283 2.17117 2.17741 2.17830 2.18929 2.21316 2.21662 2.23387 2.24189 2.25219 2.26709 2.27593 2.28598 2.29537 2.30419 2.31096 2.31495 2.32661 2.33039 2.34794 2.35116 2.35344 2.35745 2.36328 2.37344 2.38945 2.39584 2.40481 2.41145 2.42076 2.43244 2.44790 2.45062 2.45646 2.48004 2.48194 2.49121 2.50315 2.52015 2.54815 2.55253 2.55581 2.57557 2.59648 2.61958 2.62609 2.63182 2.63844 2.64435 2.65291 2.66149 2.66565 2.67385 2.67716 2.69362 2.70780 2.71289 2.73794 2.74680 2.75294 2.76745 2.77716 2.78283 2.78648 2.80135 2.81154 2.81693 2.81979 2.82801 2.83977 2.84160 2.85712 2.86660 2.87261 2.87517 2.88283 2.88568 2.90156 2.90972 2.91278 2.91861 2.92485 2.94117 2.94141 2.95191 2.95786 2.96686 2.97724 2.98839 2.99696 3.00467 3.00561 3.01076 3.01568 3.03826 3.04562 3.05344 3.07051 3.07905 3.09272 3.10140 3.10424 3.12329 3.14168 3.15231 3.15403 3.17094 3.17389 3.18114 3.18677 3.18966 3.19876 3.21410 3.21827 3.22379 3.22676 3.23320 3.23988 3.24175 3.25190 3.25639 3.26440 3.27869 3.28794 3.29722 3.30689 3.31321 3.31838 3.33770 3.34743 3.35558 3.36565 3.37496 3.38184 3.40160 3.40304 3.40926 3.42358 3.43307 3.44557 3.45144 3.45900 3.46722 3.47236 3.48752 3.49408 3.50178 3.50820 3.51615 3.52779 3.53519 3.54042 3.54338 3.55328 3.56298 3.57154 3.57599 3.57867 3.58329 3.59291 3.59727 3.60393 3.61097 3.61670 3.62685 3.63284 3.63542 3.64727 3.65162 3.65989 3.66051 3.66699 3.67284 3.67663 3.68654 3.69378 3.69878 3.71477 3.72392 3.72554 3.73341 3.74328 3.75506 3.76853 3.77733 3.79233 3.80314 3.81245 3.82043 3.82504 3.84470 3.86328 3.87830 3.88290 3.89318 3.90211 3.90608 3.93718 3.94999 3.96177 3.97057 3.99198 4.01431 4.02140 4.04405 4.04963 4.06347 4.08112 4.10629 4.12479 4.13649 4.14001 4.14656 4.15315 4.16374 4.16787 4.18210 4.19382 4.19737 4.21038 4.21496 4.21872 4.23955 4.24718 4.26247 4.27583 4.28228 4.28559 4.29182 4.30074 4.30818 4.31216 4.33446 4.34474 4.34941 4.36730 4.37790 4.38029 4.38873 4.40158 4.41787 4.43097 4.43948 4.44265 4.45248 4.47727 4.49327 4.49550 4.50807 4.51974 4.53117 4.54721 4.56202 4.56534 4.57723 4.58864 4.59456 4.61080 4.61502 4.62116 4.63634 4.63966 4.65039 4.65808 4.66908 4.67027 4.68298 4.68648 4.69472 4.70745 4.71048 4.71323 4.72411 4.72713 4.72815 4.73120 4.75384 4.76083 4.76723 4.77565 4.77762 4.78971 4.79687 4.80748 4.82285 4.82863 4.83612 4.84664 4.85191 4.86665 4.88408 4.88973 4.90863 4.92320 4.93425 4.94441 4.95083 4.95790 4.96299 4.96933 4.97904 4.98862 5.00970 5.01493 5.03132 5.04048 5.04714 5.06233 5.07718 5.09187 5.09896 5.11083 5.11594 5.13411 5.14900 5.15353 5.15814 5.17119 5.18455 5.18993 5.19412 5.19766 5.21723 5.22112 5.24153 5.25355 5.26342 5.27627 5.29517 5.30296 5.31195 5.31631 5.33436 5.34560 5.39600 5.40647 5.42533 5.43805 5.46309 5.46528 5.50178 5.51650 5.53846 5.61710 5.63292 5.65438 5.66106 5.66654 5.67889 5.68392 5.73201 5.75481 5.75912 5.83078 5.83607 5.84656 5.85488 5.90798 5.91400 5.92455 5.93455 5.98779 5.99175 5.99932 6.05084 6.09758 6.12375 6.17918 6.20473 6.22614 6.31679 6.32789 6.36130 6.37073 6.41578 6.45054 6.46291 6.48363 6.50313 6.51040 6.52018 6.52285 6.54071 6.54700 6.55407 6.56106 6.57280 6.57676 6.57973 6.58537 6.58623 6.59451 6.59578 6.59637 6.60013 6.60382 6.60690 6.60862 6.61968 6.62861 6.63564 6.63618 6.66067 6.69176 6.70323 6.71014 6.71320 6.71497 6.72433 6.73044 6.75074 6.76785 6.78585 6.81737 6.82035 6.83323 6.83478 6.83714 6.84212 6.87149 6.88323 6.89761 6.90345 6.94041 6.97271 7.01137 7.02705 7.05417 7.05768 7.06421 7.08983 7.11596 7.14688 7.17224 7.21033 7.22386 7.23605 7.25252 7.25571 7.26993 7.27697 7.28903 7.31282 7.31760 7.31934 7.32635 7.33428 7.33497 7.34510 7.34934 7.35886 7.36672 7.36901 7.38078 7.40341 7.41629 7.43075 7.43585 7.45888 7.46430 7.47572 7.52284 7.53393 7.56528 7.58992 7.60068 7.60818 7.62932 7.63627 7.67891 7.68475 7.72025 7.72663 7.81563 7.82885 7.84810 7.88051 7.88709 7.90813 7.91395 7.92509 7.93380 7.94854 7.95989 7.98485 8.02553 8.07873 8.08133 8.09974 8.10925 8.16083 8.17209 8.21454 8.25398 8.28115 8.34640 8.35515 8.38912 8.40525 8.47566 8.89708 8.92525 9.07377 9.07517 9.12663 9.15774 9.22618 9.35089 10.28736 10.30630 10.34108 10.39579 10.40876 10.47473 10.48557 10.54133 10.55459 10.61168 10.64933 10.65994 10.68322 10.70065 10.73226 10.88193 10.96638 11.04391 11.16336 11.20393 11.25238 11.29523 11.44563 11.50967 11.76812 14.34877 14.37348 14.38246 14.38764 14.41050 14.41822 14.44503 14.45495 14.46843 14.47467 14.49846 14.52092 14.52841 14.65627 14.68351 14.80665 14.87395 15.01573 15.07434 15.08934 17.85297 17.98342 18.32018 19.26716 19.27891 19.28505 19.30476 19.30661 19.32564 19.32896 19.33596 19.33982 19.34814 19.35390 19.35599 19.37053 19.37570 19.37632 19.39305 19.40980 19.41170 19.42545 19.45131 19.45629 19.45790 19.46165 19.46836 19.62242 19.62668 19.84377 19.85114 19.87059 19.87626 23.94048 24.27601 24.39880 24.40675 24.89717 24.92793 25.01457 25.15660 25.18490 25.21903 25.31696 25.36728 25.75626 35.96805 36.11497 36.26965 36.29318 36.41465 50.07907 50.19565 50.26967 50.48854 66.98012 66.98468 67.01528 67.02960 67.04660 67.05229 190.23841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.858154 -0.508980 -0.515360 -0.406621 -0.486957 -0.445767 -0.449926 -0.499642 -0.534097 -0.717421 -0.609226 -0.640648 -0.983247 -1.053362 -0.993169 -1.036439 -0.085129 0.103345 -0.081072 -0.310725 1.717627 -0.137016 -0.214647 1.373678 1.428703 0.390391 1.332001 1.805332 -0.165890 0.173476 0.150620 0.408421 0.147846 0.146562 0.253646 0.157966 0.184980 0.242593 -0.00000 3.4341 -0.4299 2.5378 4.2916 -178.4319 -170.8865 -170.0640 -8.0594 23.1527 -6.6206 -5.3045 2.2410 3.0635 -8.0594 23.1527 -6.6206 150.4409 44.6162 48.8228 -10.6589 -53.6543 62.1218 -22.6297 15.6314 1.4750 -16.4565 -11494.9995 -2364.9571 -1897.8390 -142.5760 277.7978 98.6906 -37.7319 103.2301 -8.9437 -2292.4239 -2131.9577 -718.9761 -41.5012 19.2949 15.4546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-05T00:00:00.000 0 Single Point tritosulfuron CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.40571 RMSD=7.523e-09 Dipole=-1.3928338,0.5734959,0.7628906 Quadrupole=-2.5904062,5.5850947,-2.9946885,-12.7348764,-13.2163655,2.8121308 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.435944621 -0.5753882395 -1.7057402192 0 -1.2192095386 -0.93173086 1.1469677237 0 -2.405629226 -0.63756281 2.9311888585 0 -3.0482420702 -2.0799101601 1.4539099522 0 6.0627998471 -0.0292957087 1.1682471687 0 5.8386796786 1.4190981702 -0.4346584059 0 5.0548635299 1.8565362509 1.5504119302 0 -2.928772899 -0.2028497078 -3.0172949067 0 -2.3849184992 -1.9659842898 -1.2803021352 0 -1.0864660067 2.1843529317 -1.9160307984 0 2.2688494545 -2.7373770441 0.2955240274 0 -0.8193792146 -0.0718354876 -1.553504475 0 0.9338463098 1.4422603246 -1.1854597467 0 3.0303072579 1.1378175535 -0.2970379067 0 1.546025142 -0.703469922 -0.4729132982 0 3.7016830732 -1.0140669949 0.4690846827 0 -3.331695716 0.4303125453 -0.484463606 0 -3.2955455692 0.2278721271 0.9095355041 0 -4.0908587063 1.4622448126 -1.0287809929 0 -4.0589778741 1.0680823115 1.7199362724 0 -2.4997278062 -0.8633841629 1.6012186682 0 -4.8415309861 2.2932983622 -0.2012725732 0 -4.8285288212 2.0923171888 1.1719681275 0 -0.4059933979 1.24097667 -1.5860322865 0 1.8586994527 0.5883014985 -0.6379947768 0 3.8840039577 0.2733151847 0.2421206626 0 2.4931523116 -1.4577796251 0.0867014905 0 5.236558867 0.876934626 0.6421325353 0 0.9878451676 -3.2904903066 -0.0946068104 0 -4.0811133334 1.6109896408 -2.0994190298 0 -4.045992814 0.9218938569 2.7910504103 0 -0.1946927164 -0.7485863471 -1.1029957336 0 -5.4269328135 3.0937524268 -0.6369224194 0 -5.4094961868 2.7309763161 1.8264144527 0 1.230548889 2.4076043808 -1.2564419071 0 1.048009671 -4.3408712483 0.1768912593 0 0.8389286512 -3.183863237 -1.170004549 0 0.1772472911 -2.8004204309 0.443715528