Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flamprop-m CONF4 gas EM64L-G16RevC.01 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 83 83 570 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13ClFNO3)] C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 308.62750319999975 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6338,3.2038,-1.7437;-3.5529,2.4522,.3091;2.2935,-2.3037,.7985;4.4852,.9851,.1438;2.8716,.5229,-1.3267;1.1846,-.3406,.6732;2.4029,.3609,1.0434;-.0379,.3634,.5617;1.2768,-1.7047,.5256;2.155,1.6558,1.8141;.0709,-2.43,.0271;3.2503,.616,-.1928;-.2152,1.3111,-.4398;-1.0604,.1287,1.4724;-1.4006,2.0217,-.5192;-2.2553,.8212,1.3797;-.3462,-3.5603,.7216;-.5761,-2.0685,-1.1498;-2.4156,1.7694,.3904;-1.4324,-4.2931,.2716;-1.6453,-2.8186,-1.612;-2.0838,-3.9232,-.8961;2.9755,-.3065,1.6915;3.1024,2.0448,2.182;1.6824,2.4295,1.211;1.5168,1.4643,2.6756;.5638,1.4805,-1.1706;-.9254,-.6062,2.2545;-3.0601,.6389,2.0787;.1814,-3.8641,1.6162;-.2341,-1.2145,-1.719;-1.763,-5.1612,.8262;-2.1365,-2.5392,-2.5345;-2.9261,-4.5005,-1.2536;4.9922,1.1451,-.6631; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106842/Gau-29710.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106842/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/gas #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 flamprop-m 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7179 1.3291 1.2113 1.332 0.9663 1.1991 1.4537 1.4151 1.3752 1.5271 1.5203 1.0924 1.3902 1.3893 1.4929 1.0882 1.0889 1.0891 1.3906 1.3908 1.3843 1.0815 1.3841 1.0816 1.3861 1.3796 1.0815 1.3854 1.0822 1.3855 1.0818 1.3874 1.0819 1.3874 1.0818 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 108.7441 120.2612 116.7377 122.8808 113.6827 109.9448 107.1852 111.0121 107.6783 107.0211 120.406 120.0075 119.574 121.5084 120.8658 117.6233 109.4184 113.1673 110.1985 108.1222 107.7878 107.9838 118.059 122.142 119.6278 123.5866 110.9675 125.437 120.033 120.1151 119.84 120.4588 119.7934 119.7458 120.6871 119.58 119.7301 119.4834 120.9851 119.5271 120.1929 119.6597 120.1473 120.0365 120.2234 119.7267 119.5329 119.7619 120.7049 120.0273 119.8419 120.1262 120.1838 119.6736 120.1426 119.8846 120.0898 120.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -0.6004 -179.5682 23.6316 -101.5159 142.4963 -152.4953 82.3572 -33.6306 66.7758 -111.9339 -117.3434 63.9469 5.9521 -174.6165 -170.0643 9.3671 171.687 -67.6769 53.3385 -63.7377 56.8984 177.9138 53.1049 173.741 -65.2436 -166.3147 14.7406 67.0213 -111.9234 -50.2236 130.8318 -178.2083 3.051 0.507 -178.2337 179.3812 -1.1333 0.6608 -179.8538 48.2882 -126.9348 -131.1471 53.6299 -177.8047 2.2705 -2.4576 177.6176 176.3075 -2.3563 1.1572 -177.5066 179.6081 -0.9974 -1.6477 177.7467 -1.3253 179.4485 179.189 -0.0372 -0.4769 179.7289 -179.8781 0.3277 -178.963 0.8308 0.2746 -179.9316 1.8783 -178.9004 -178.1973 1.024 0.7212 -179.2521 179.3916 -0.5816 0.0093 179.3991 -179.2098 0.18 -1.309 179.3008 178.6641 -0.7261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 592 A 570 A 913 592 1947.4639486926 35 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= 570 RedAO= T EigKep= 1.05D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.18D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00408 0.00410 0.01095 0.01266 0.01685 0.01879 0.02008 0.02080 0.02216 0.02235 0.02252 0.02258 0.02260 0.02263 0.02264 0.02268 0.02270 0.02271 0.02280 0.02289 0.02312 0.02323 0.02333 0.02415 0.02493 0.04701 0.04944 0.05457 0.05528 0.05701 0.05797 0.06566 0.15137 0.15799 0.15945 0.15984 0.15999 0.16001 0.16005 0.16007 0.16024 0.16048 0.16057 0.16319 0.18933 0.20481 0.21519 0.22004 0.22035 0.22813 0.23163 0.24138 0.24552 0.24762 0.24989 0.25004 0.25040 0.25103 0.26107 0.27870 0.29974 0.31337 0.31688 0.33218 0.34080 0.34621 0.34936 0.35030 0.35283 0.35735 0.35763 0.35771 0.35778 0.35812 0.35843 0.35887 0.36317 0.40701 0.42949 0.43221 0.43422 0.43600 0.45463 0.46001 0.47564 0.47608 0.47782 0.47967 0.48194 0.48688 0.49563 0.51691 0.54078 0.54856 0.57697 0.60465 0.98840 1.02763 -7.31147886e-09 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 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 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 D78 D79 D80 D81 D82 D83 3.29962 2.54269 2.30918 2.55357 1.83149 2.27634 2.77317 2.70340 2.62535 2.89990 2.88904 2.06262 2.63778 2.63753 2.83537 2.05993 2.06196 2.06228 2.64129 2.64191 2.62817 2.04365 2.62687 2.04548 2.63355 2.61872 2.04583 2.63027 2.04763 2.63103 2.04551 2.63630 2.04861 2.63529 2.04842 2.04878 1.87990 2.09504 2.03839 2.14740 1.98306 1.93237 1.85360 1.94133 1.89785 1.84812 2.09801 2.09190 2.09321 2.11815 2.10513 2.05989 1.90535 1.95753 1.91362 1.89614 1.89956 1.89075 2.05875 2.13238 2.08921 2.14946 1.92983 2.20387 2.09290 2.09180 2.09817 2.09800 2.08619 2.09885 2.09974 2.09699 2.08636 2.08502 2.12414 2.07399 2.09681 2.07858 2.10777 2.09479 2.09417 2.09412 2.09426 2.07828 2.11064 2.09498 2.09184 2.09630 2.09689 2.08937 2.09692 2.09301 2.09535 2.09478 -0.00860 3.14049 0.53819 -1.66112 2.62363 -2.53193 1.55194 -0.44650 1.14936 -1.98046 -2.06834 1.08503 0.12377 -3.01188 -2.94402 0.20352 3.03294 -1.14780 0.95347 -1.05568 1.04677 -3.13515 0.97289 3.07533 -1.10658 -2.91842 0.23095 1.14232 -1.99149 -0.91655 2.23282 -3.13174 0.03724 -0.00194 -3.11614 -3.13385 -0.01053 0.01949 -3.14037 0.80538 -2.25481 -2.34211 0.88089 -3.10006 0.03444 -0.03779 3.09671 3.07538 -0.05043 0.01657 -3.10924 -3.14011 -0.01280 -0.02600 3.10131 -0.02200 3.12919 3.13799 0.00599 -0.00598 3.13761 -3.13331 0.01027 -3.13248 0.00714 -0.00021 3.13941 0.02863 -3.12470 -3.10575 0.02410 0.01378 -3.12822 3.13960 -0.00240 0.00182 3.13286 -3.12800 0.00304 -0.02304 3.12910 3.11896 -0.01208 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00006 0.00010 -0.00011 -0.00006 -0.00012 -0.00009 -0.00005 -0.00010 -0.00010 -0.00011 -0.00011 -0.00012 0.00009 0.00011 0.00010 0.00013 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00022 0.00026 0.00025 0.00029 0.00026 0.00030 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00006 0.00008 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00008 0.00007 0.00006 0.00001 0.00021 0.00020 0.00015 0.00001 0.00003 -0.00013 -0.00012 -0.00002 -0.00002 0.00012 0.00012 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00022 -0.00019 -0.00021 -0.00019 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00006 0.00007 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00015 0.00018 -0.00004 0.00000 -0.00011 0.00011 0.00015 0.00004 -0.00008 -0.00008 -0.00024 -0.00024 0.00007 0.00009 0.00022 0.00024 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00019 0.00023 0.00021 0.00025 0.00026 0.00030 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00003 0.00005 -0.00024 -0.00021 -0.00026 -0.00023 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.29961 2.54268 2.30917 2.55363 1.83148 2.27632 2.77316 2.70339 2.62537 2.89993 2.88898 2.06262 2.63778 2.63756 2.83538 2.05993 2.06196 2.06229 2.64130 2.64191 2.62819 2.04365 2.62686 2.04549 2.63354 2.61875 2.04583 2.63027 2.04763 2.63103 2.04551 2.63630 2.04861 2.63530 2.04842 2.04878 1.87990 2.09507 2.03838 2.14737 1.98305 1.93240 1.85361 1.94129 1.89779 1.84820 2.09804 2.09190 2.09319 2.11816 2.10509 2.05992 1.90537 1.95755 1.91362 1.89614 1.89953 1.89076 2.05872 2.13242 2.08919 2.14947 1.92980 2.20389 2.09290 2.09180 2.09816 2.09802 2.08618 2.09884 2.09974 2.09699 2.08637 2.08500 2.12413 2.07402 2.09683 2.07858 2.10775 2.09480 2.09418 2.09410 2.09427 2.07828 2.11064 2.09498 2.09184 2.09631 2.09690 2.08937 2.09692 2.09300 2.09536 2.09478 -0.00845 3.14067 0.53815 -1.66112 2.62352 -2.53182 1.55209 -0.44645 1.14928 -1.98054 -2.06858 1.08479 0.12384 -3.01179 -2.94379 0.20376 3.03291 -1.14782 0.95347 -1.05571 1.04675 -3.13516 0.97288 3.07534 -1.10656 -2.91823 0.23118 1.14254 -1.99124 -0.91628 2.23312 -3.13176 0.03721 -0.00195 -3.11616 -3.13382 -0.01048 0.01951 -3.14033 0.80514 -2.25502 -2.34237 0.88066 -3.10003 0.03447 -0.03779 3.09672 3.07534 -0.05047 0.01657 -3.10925 -3.14012 -0.01280 -0.02601 3.10131 -0.02201 3.12917 3.13796 0.00596 -0.00595 3.13763 -3.13329 0.01029 -3.13249 0.00713 -0.00022 3.13940 0.02863 -3.12470 -3.10575 0.02410 0.01379 -3.12821 3.13960 -0.00240 0.00182 3.13285 -3.12800 0.00303 -0.02305 3.12910 3.11895 -0.01208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000644 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.592504e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7461 1.3455 1.222 1.3513 0.9692 1.2046 1.4675 1.4306 1.3893 1.5346 1.5288 1.0915 1.3959 1.3957 1.5004 1.0901 1.0911 1.0913 1.3977 1.398 1.3908 1.0815 1.3901 1.0824 1.3936 1.3858 1.0826 1.3919 1.0836 1.3923 1.0824 1.3951 1.0841 1.3945 1.084 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 107.7102 120.0372 116.791 123.0369 113.6208 110.7168 106.2034 111.2301 108.739 105.8897 120.2074 119.8572 119.932 121.3612 120.6149 118.023 109.1688 112.1582 109.6424 108.641 108.8367 108.3323 117.9576 122.1762 119.7028 123.1552 110.571 126.2722 119.9141 119.8512 120.2161 120.2064 119.5301 120.2552 120.3065 120.1487 119.5397 119.4626 121.7042 118.8309 120.1386 119.0938 120.7663 120.0226 119.987 119.9842 119.9925 119.0765 120.9309 120.0335 119.8538 120.1093 120.1432 119.7119 120.1449 119.9204 120.055 120.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -0.4925 179.9366 30.8362 -95.1752 150.3229 -145.0692 88.9195 -25.5824 65.8535 -113.4718 -118.5071 62.1676 7.0916 -172.5679 -168.6797 11.6607 173.7749 -65.764 54.6301 -60.4858 59.9753 -179.6307 55.7424 176.2035 -63.4024 -167.2133 13.2322 65.4503 -114.1042 -52.5143 127.9312 -179.4356 2.1335 -0.1109 -178.5418 -179.5564 -0.6031 1.1165 -179.9302 46.145 -129.1909 -134.1928 50.4713 -177.6205 1.9733 -2.1651 177.4286 176.2065 -2.8897 0.9496 -178.1466 -179.9149 -0.7333 -1.4898 177.6918 -1.2606 179.2891 179.7937 0.3435 -0.3425 179.7717 -179.5255 0.5887 -179.4779 0.4089 -0.0118 179.8751 1.6405 -179.0322 -177.9464 1.3809 0.7895 -179.2339 179.8856 -0.1377 0.1045 179.4995 -179.221 0.174 -1.3204 179.2844 178.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420299728 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6338,3.2038,-1.7437;-3.5529,2.4522,.3091;2.2935,-2.3037,.7985;4.4852,.9852,.1438;2.8717,.5229,-1.3267;1.1846,-.3406,.6732;2.4029,.361,1.0434;-.0379,.3634,.5617;1.2767,-1.7047,.5256;2.155,1.6558,1.8141;.0709,-2.43,.0271;3.2503,.6161,-.1928;-.2152,1.3111,-.4398;-1.0604,.1287,1.4724;-1.4006,2.0217,-.5192;-2.2553,.8212,1.3797;-.3462,-3.5603,.7215;-.5761,-2.0685,-1.1498;-2.4156,1.7694,.3904;-1.4324,-4.2931,.2716;-1.6453,-2.8186,-1.612;-2.0838,-3.9232,-.8961;2.9755,-.3065,1.6915;3.1024,2.0448,2.182;1.6824,2.4295,1.211;1.5168,1.4643,2.6756;.5638,1.4805,-1.1706;-.9254,-.6062,2.2545;-3.0601,.6389,2.0787;.1814,-3.8641,1.6162;-.2341,-1.2145,-1.719;-1.763,-5.1612,.8262;-2.1365,-2.5392,-2.5345;-2.9261,-4.5005,-1.2536;4.9922,1.1451,-.6631; 0.000000 2.908901 0.000000 7.226266 7.552448 0.000000 6.776874 8.172501 4.006079 0.000000 5.259252 6.904547 3.583353 2.231442 0.000000 5.132975 5.511488 2.258153 3.596056 2.755260 0.000000 5.669536 6.354811 2.678161 2.352612 2.421378 1.453740 0.000000 3.991154 4.096609 3.550383 4.584690 3.472306 1.415133 2.487855 0.000000 6.141182 6.375937 1.211254 4.204187 3.307125 1.375165 2.409000 2.450850 0.000000 5.422983 5.956449 4.090045 2.944362 3.414877 2.495756 1.527095 2.836842 3.704661 0.000000 6.146626 6.086673 2.356095 5.582375 4.289153 2.454279 3.776311 2.846165 1.492876 4.922462 0.000000 5.740740 7.064502 3.228500 1.332019 1.199115 2.435648 1.520275 3.383129 3.130041 2.511603 4.408614 0.000000 2.700860 3.605968 4.571013 4.747676 3.307059 2.434440 3.155459 1.390158 3.500444 3.288883 3.780962 3.543194 0.000000 4.486452 3.600637 4.197614 5.766493 4.842695 2.428817 3.497504 1.389276 3.117725 3.576007 3.148921 4.646834 2.401878 0.000000 1.717855 2.346029 5.838859 6.012957 4.598953 3.699412 4.434609 2.403167 4.705961 4.268487 4.720344 4.869630 1.384318 2.768717 0.000000 3.977241 2.343126 5.549317 6.854772 5.805083 3.698892 4.692903 2.407390 4.425502 4.509519 4.220316 5.729443 2.777115 1.384147 2.403652 0.000000 7.313509 6.826664 2.924527 6.658564 5.587661 3.565358 4.799670 3.938980 2.472910 5.886993 1.390558 5.586817 5.009582 3.831744 5.814627 4.824444 0.000000 5.409961 5.605902 3.476484 6.050979 4.316662 3.067403 4.425638 3.022013 2.524345 5.487568 1.390814 4.771190 3.472119 3.455120 4.219841 4.191432 2.404209 0.000000 2.687583 1.329075 6.239572 6.949511 5.697077 4.182490 5.062333 2.767554 5.071557 4.788503 4.893785 5.811416 2.395979 2.387249 1.386095 1.379631 5.726862 4.525989 0.000000 7.765630 7.070889 4.256474 7.930548 6.653812 4.757312 6.079881 4.869436 3.755466 7.116011 2.406376 6.800243 5.778790 4.596984 6.364236 5.297279 1.385390 2.775360 6.142810 0.000000 6.023857 5.925527 4.646521 7.425249 5.625853 4.401308 5.792126 4.175409 3.787972 6.797140 2.404806 6.146446 4.524811 4.306121 4.968256 4.750923 2.771894 1.385505 5.064872 2.401586 0.000000 7.191240 6.652561 4.965368 8.265812 6.671507 5.097030 6.499622 4.968407 4.270332 7.512446 2.779255 7.039304 5.576463 4.803592 5.995887 5.264779 2.401608 2.403593 5.845514 1.387366 1.387361 0.000000 6.735503 7.220851 2.291647 2.518486 3.131752 2.060374 1.092407 3.287176 2.489994 2.130387 3.964381 2.115863 4.164042 4.065195 5.427429 5.359993 4.749883 4.877613 5.921564 6.110517 6.210944 6.735872 0.000000 6.259817 6.925757 4.634473 2.681317 3.831510 3.412402 2.149701 3.913314 4.487275 1.088216 5.818737 2.775394 4.291699 4.637238 5.251023 5.553843 6.741092 6.446013 5.808026 8.023874 7.783858 8.484544 2.405241 0.000000 4.508528 5.312488 4.790356 3.328727 3.389585 2.865442 2.196846 2.765901 4.210280 1.088906 5.254900 2.778040 2.752667 3.589657 3.558740 4.256848 6.342913 5.559338 4.231166 7.468483 6.825450 7.679901 3.064048 1.762692 0.000000 5.699319 5.681414 4.280778 3.930737 4.328985 2.716176 2.160249 2.845692 3.837041 1.089110 4.926573 3.457173 3.567808 3.142274 4.362170 4.040019 5.703987 5.611988 4.558389 6.901057 6.835694 7.399070 2.496337 1.759120 1.761871 0.000000 2.850826 4.481164 4.603274 4.165342 2.503519 2.664927 3.088258 2.147320 3.678513 3.386891 4.119469 2.986807 1.081533 3.383984 2.139156 3.858253 5.460601 3.727638 3.375919 6.276927 4.853662 6.023704 4.147414 4.242980 2.797142 3.962575 0.000000 5.568059 4.476890 3.919569 6.021752 5.340152 2.650092 3.671448 2.143210 3.007512 3.846991 3.046323 4.991950 3.382241 1.081644 3.850347 2.138096 3.378143 3.721455 3.367318 4.216857 4.512573 4.719146 3.952650 4.822433 4.135863 3.229361 4.278278 0.000000 4.819053 2.581145 6.241782 7.797107 6.840745 4.577388 5.567172 3.392778 5.168472 5.319914 4.840505 6.706840 3.858475 2.150963 3.378617 1.081451 5.180785 4.891121 2.131558 5.499068 5.251467 5.533106 6.121434 6.321655 5.143049 4.688932 4.939533 2.477584 0.000000 8.033564 7.453130 2.750366 6.648720 5.928221 3.782905 4.807698 4.362503 2.655561 5.865402 2.143382 5.723841 5.582717 4.183869 6.457957 5.286317 1.082178 3.383623 6.323155 2.143904 3.853777 3.383249 4.524279 6.615659 6.482801 5.594382 6.039678 3.499410 5.567600 0.000000 4.634735 5.345341 3.729999 5.529867 3.580211 2.915319 4.131112 2.780226 2.749757 5.140891 2.149272 4.221536 2.831123 3.559798 3.643281 4.222731 3.386964 1.081795 4.255813 3.856998 2.139237 3.381631 4.770424 6.080525 5.053393 5.436377 2.863660 4.078804 5.083707 4.279805 0.000000 8.751822 7.838120 4.962038 8.791119 7.643605 5.652470 6.920738 5.793742 4.612817 7.924566 3.385463 7.716819 6.774174 5.375359 7.316872 6.028145 2.140456 3.857273 6.974884 1.081916 3.383292 2.145242 6.838938 8.799860 8.345012 7.620742 7.315382 4.846650 6.073974 2.467315 4.938890 0.000000 5.818927 5.916633 5.548829 7.964986 5.993099 5.114022 6.466689 4.734494 4.659502 7.411152 3.383230 6.667664 4.785800 4.932628 5.040376 5.160180 3.853520 2.138668 5.215041 3.383224 1.081788 2.145304 6.998314 8.408606 7.300790 7.517993 5.030944 5.304496 5.677562 4.935232 2.457495 4.278862 0.000000 7.827221 7.153664 6.023377 9.325838 7.671596 6.157502 7.570154 5.940853 5.352151 8.551459 3.861182 8.090266 6.464139 5.686889 6.738376 5.975327 3.382471 3.383460 6.501851 2.144875 2.144162 1.081938 7.816106 9.538674 8.679722 8.411696 6.925223 5.610234 6.126603 4.277552 4.273317 2.472825 2.471955 0.000000 7.022065 8.698977 4.616613 0.966265 2.307415 4.300079 3.198645 5.235743 4.831031 3.800893 6.121841 1.880194 5.214854 6.498285 6.454191 7.536826 7.249518 6.447457 7.508291 8.468912 7.788957 8.706914 3.423153 3.532086 4.014537 4.829789 4.469991 6.826191 8.521332 7.309614 5.830630 9.360582 8.239830 9.742686 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8318,-.3062,-1.3343;-3.7157,-2.1419,.9192;3.0349,1.1954,.3431;.8778,4.4819,-.4282;.4822,2.6814,-1.6857;.789,1.0029,.4776;.6894,2.4338,.7141;-.3602,.1826,.5733;2.0477,.5003,.2453;-.504,2.8308,1.5802;2.1603,-.9425,-.1211;.6727,3.1785,-.6112;-1.3982,.3162,-.3417;-.468,-.745,1.6019;-2.5348,-.4645,-.219;-1.5935,-1.5432,1.7118;3.0886,-1.7204,.5621;1.4434,-1.4959,-1.1766;-2.6237,-1.3927,.8065;3.2619,-3.0534,.2269;1.6381,-2.8221,-1.5274;2.5367,-3.6063,-.8186;1.597,2.7379,1.2404;-.431,3.8863,1.8349;-1.4625,2.6661,1.0905;-.4994,2.2631,2.5097;-1.3115,1.0152,-1.1625;.3365,-.8502,2.3172;-1.6825,-2.2741,2.5039;3.6744,-1.2795,1.3581;.7483,-.8884,-1.7406;3.973,-3.658,.774;1.0863,-3.2432,-2.3571;2.6784,-4.6447,-1.0875;.8541,4.9236,-1.2873; 0.2789072 0.2445376 0.1589095 -101.57051 -24.71321 -19.19242 -19.13305 -19.10271 -14.36405 -10.32208 -10.28617 -10.28547 -10.25722 -10.24209 -10.23901 -10.20635 -10.20495 -10.20434 -10.19464 -10.18860 -10.18706 -10.18610 -10.18573 -10.18442 -10.18428 -9.48564 -7.25038 -7.24043 -7.23984 -1.26059 -1.14064 -1.06631 -1.04763 -0.97519 -0.91932 -0.87642 -0.86571 -0.81343 -0.78332 -0.77020 -0.76339 -0.76005 -0.69794 -0.66768 -0.66176 -0.64976 -0.62402 -0.61414 -0.58016 -0.57523 -0.55713 -0.54274 -0.52853 -0.51984 -0.50175 -0.49926 -0.49755 -0.48206 -0.47558 -0.47366 -0.46103 -0.45643 -0.45138 -0.44287 -0.43729 -0.43650 -0.43023 -0.41964 -0.41083 -0.40939 -0.39713 -0.38835 -0.38296 -0.37716 -0.37070 -0.36029 -0.35680 -0.34831 -0.33327 -0.30537 -0.29412 -0.28477 -0.27544 -0.27066 -0.26592 -0.24877 -0.05414 -0.04093 -0.03365 -0.02371 -0.01853 -0.00888 -0.00240 -0.00192 0.00844 0.01614 0.01822 0.02160 0.02732 0.03255 0.03988 0.04561 0.04686 0.05202 0.05417 0.05753 0.06575 0.06874 0.06982 0.07573 0.07898 0.08255 0.08843 0.09452 0.09559 0.09879 0.10367 0.10469 0.11242 0.11544 0.12107 0.12148 0.12555 0.12810 0.13065 0.13334 0.13574 0.14067 0.14565 0.14760 0.15083 0.15335 0.15688 0.16005 0.16117 0.16563 0.16929 0.17288 0.17501 0.17821 0.18166 0.18273 0.18607 0.18812 0.19400 0.19622 0.19844 0.19982 0.20372 0.20460 0.20806 0.21031 0.21413 0.21945 0.22244 0.22538 0.22932 0.23238 0.23621 0.23991 0.24197 0.24467 0.24789 0.24950 0.25278 0.25753 0.26151 0.26306 0.26669 0.26913 0.27582 0.27999 0.28100 0.28551 0.29030 0.29369 0.29835 0.30615 0.30988 0.31123 0.31178 0.31766 0.32187 0.32418 0.32620 0.33230 0.33443 0.33819 0.34176 0.34342 0.34701 0.35736 0.35950 0.36445 0.36996 0.37589 0.38086 0.38486 0.38798 0.39322 0.40071 0.40498 0.41031 0.41824 0.41880 0.42333 0.42916 0.43933 0.45055 0.45826 0.46426 0.47252 0.47537 0.48194 0.48889 0.50155 0.50546 0.50736 0.52501 0.53051 0.53834 0.53981 0.54792 0.55182 0.55684 0.56322 0.56800 0.57403 0.58521 0.58889 0.59633 0.59945 0.60318 0.61067 0.61893 0.62970 0.63070 0.63773 0.64729 0.65291 0.65432 0.65852 0.66702 0.67141 0.67872 0.68376 0.69134 0.69493 0.70024 0.70337 0.70832 0.71488 0.72028 0.72569 0.73102 0.73585 0.74318 0.74965 0.75215 0.75801 0.76501 0.77127 0.77580 0.78053 0.79752 0.80612 0.80900 0.82128 0.82743 0.82991 0.84008 0.84641 0.85127 0.85608 0.86448 0.86622 0.87167 0.87900 0.89049 0.89974 0.90330 0.91138 0.91760 0.92125 0.93357 0.94958 0.95444 0.96225 0.97923 0.98310 0.99705 1.00597 1.01628 1.01716 1.02652 1.04381 1.05724 1.06847 1.07246 1.07658 1.09285 1.09346 1.10015 1.11329 1.12670 1.13211 1.14319 1.15432 1.15816 1.16288 1.18614 1.19159 1.20322 1.21343 1.22539 1.23684 1.24013 1.24705 1.26068 1.27800 1.28409 1.28948 1.30890 1.31367 1.32618 1.33284 1.35068 1.35125 1.38547 1.39265 1.42301 1.43655 1.44371 1.44720 1.46140 1.47637 1.49051 1.50262 1.50957 1.51496 1.52360 1.52909 1.53495 1.54437 1.55317 1.56121 1.56613 1.56660 1.57647 1.57875 1.59106 1.59232 1.60708 1.60886 1.62699 1.64150 1.64773 1.65602 1.66243 1.67032 1.67759 1.68632 1.69179 1.69825 1.70960 1.72043 1.73889 1.75087 1.75664 1.75994 1.78392 1.79331 1.79758 1.80826 1.82317 1.82566 1.82948 1.85269 1.86050 1.87615 1.88390 1.90892 1.91484 1.92115 1.93809 1.94017 1.94130 1.95288 1.96142 1.96217 1.97202 1.97832 1.99259 1.99767 2.00987 2.02273 2.03276 2.04036 2.04634 2.06488 2.07647 2.08151 2.09410 2.10304 2.11902 2.13869 2.15781 2.16359 2.17765 2.20610 2.23494 2.24425 2.24493 2.27454 2.27869 2.29291 2.30789 2.34615 2.35822 2.36358 2.38102 2.40091 2.41104 2.41592 2.44143 2.44677 2.47065 2.49327 2.50089 2.52894 2.54185 2.56535 2.57718 2.58823 2.60702 2.61564 2.62762 2.64317 2.65298 2.66209 2.67435 2.68945 2.69573 2.70869 2.71573 2.72850 2.73078 2.74085 2.75367 2.76455 2.77704 2.79043 2.79292 2.80219 2.81047 2.81608 2.83556 2.84458 2.85248 2.85679 2.86142 2.87677 2.88548 2.89521 2.91128 2.92268 2.93189 2.93730 2.94148 2.96525 2.97380 2.99200 3.00066 3.01686 3.03080 3.05091 3.06305 3.08357 3.11191 3.12722 3.15923 3.17138 3.18615 3.19071 3.21502 3.23475 3.24499 3.26823 3.33873 3.35260 3.37822 3.38465 3.40320 3.41394 3.43817 3.47699 3.51608 3.54678 3.55056 3.58170 3.60502 3.62124 3.66375 3.67383 3.69897 3.71463 3.74859 3.76932 3.78840 3.80313 3.80529 3.85956 3.89635 3.92946 3.98757 3.99155 4.00960 4.03181 4.05123 4.08669 4.09769 4.12114 4.15568 4.15867 4.16755 4.18681 4.25745 4.29954 4.84859 4.85768 4.86887 4.92360 5.00115 5.05720 5.08135 5.15225 5.23127 5.28337 5.41437 5.62421 5.81374 5.87089 6.32498 6.43727 6.75354 9.80258 23.54653 23.65131 23.82036 23.87334 23.91619 23.93157 23.94089 23.97764 23.98196 24.01572 24.04759 24.09023 24.10798 24.11795 24.18006 24.21766 25.85893 26.17314 26.71853 35.61814 49.87281 50.01436 50.06292 66.78931 215.79922 1-A. -0.7065 0.0832 2.0024 2.1250 -152.0831 -117.3974 -128.8130 -11.2318 1.8389 -1.4575 -19.3186 15.3671 3.9515 -11.2318 1.8389 -1.4575 -28.8742 65.3276 10.6942 17.4151 -6.8517 5.0222 -9.5982 1.5251 -28.6811 -8.5951 -4419.3778 -3295.9636 -1031.5157 -81.4563 87.1397 27.1059 -167.8866 17.3864 -33.6838 -1310.1005 -854.8467 -725.5555 -48.3319 -34.3603 48.5913 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.2781;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; 0.000000 2.963296 0.000000 7.294173 7.598564 0.000000 6.704099 8.160480 4.161949 0.000000 5.100087 6.816563 3.800188 2.248887 0.000000 5.174081 5.550064 2.278224 3.638098 2.802294 0.000000 5.707538 6.412714 2.703740 2.369604 2.442817 1.467498 0.000000 4.024057 4.119524 3.584686 4.589528 3.444576 1.430580 2.510347 0.000000 6.197511 6.412708 1.221964 4.309878 3.456012 1.389277 2.433419 2.478650 0.000000 5.589641 6.087577 4.061025 2.948369 3.456586 2.512581 1.534559 2.889941 3.702718 0.000000 6.206110 6.125936 2.368936 5.674189 4.408422 2.477906 3.808541 2.888231 1.500412 4.948519 0.000000 5.653656 7.028227 3.386451 1.351292 1.204590 2.465382 1.528812 3.364585 3.233654 2.528084 4.489972 0.000000 2.726519 3.635266 4.616304 4.703172 3.199518 2.450380 3.168218 1.395855 3.536443 3.393634 3.826774 3.472703 0.000000 4.531910 3.620908 4.217273 5.789132 4.829754 2.445949 3.533239 1.395723 3.133043 3.606193 3.184780 4.646008 2.416749 0.000000 1.746085 2.372201 5.884522 5.964810 4.475901 3.722078 4.462073 2.412241 4.741202 4.393642 4.762959 4.798077 1.390766 2.785862 0.000000 4.022412 2.354383 5.574219 6.860652 5.757298 3.720795 4.734748 2.415081 4.444641 4.572756 4.254060 5.709966 2.791698 1.390078 2.418228 0.000000 7.396871 6.895500 2.923747 6.777813 5.727606 3.609192 4.853438 4.006898 2.484188 5.913309 1.397712 5.692936 5.077091 3.905170 5.883706 4.896579 0.000000 5.440768 5.613373 3.507101 6.105191 4.387011 3.074603 4.440573 3.038264 2.537681 5.531559 1.398037 4.811321 3.495241 3.465230 4.234438 4.196359 2.417555 0.000000 2.726768 1.345533 6.273477 6.924952 5.603366 4.204573 5.099749 2.774014 5.096644 4.892703 4.927576 5.761926 2.405732 2.397420 1.393613 1.385769 5.793579 4.528847 0.000000 7.852720 7.146204 4.264559 8.042694 6.779496 4.804370 6.136811 4.942359 3.772679 7.159497 2.417543 6.897045 5.851868 4.681102 6.439841 5.382739 1.391878 2.789688 6.219226 0.000000 6.061532 5.941953 4.678192 7.482663 5.690188 4.421702 5.818682 4.207779 3.807149 6.854999 2.416763 6.188644 4.560565 4.338215 4.995739 4.776511 2.787306 1.392280 5.083636 2.414901 0.000000 7.258233 6.703838 4.987461 8.351256 6.765415 5.134226 6.544756 5.026138 4.290638 7.569262 2.792115 7.109153 5.635997 4.868581 6.053506 5.328519 2.413974 2.415194 5.900574 1.395069 1.394537 0.000000 6.778423 7.322068 2.229637 2.527329 3.122786 2.058845 1.091492 3.328505 2.458344 2.149980 3.952119 2.107688 4.179509 4.150982 5.472553 5.456317 4.773689 4.842579 5.998753 6.137321 6.191320 6.742746 0.000000 6.385755 7.054000 4.617194 2.645432 3.833426 3.431208 2.154445 3.959410 4.494294 1.090067 5.848432 2.761991 4.360638 4.685851 5.347942 5.629846 6.781301 6.479616 5.905674 8.077473 7.831711 8.541034 2.441724 0.000000 4.667634 5.357495 4.781203 3.357513 3.443112 2.852224 2.192836 2.745967 4.204302 1.091142 5.266200 2.803454 2.829081 3.510870 3.638410 4.205205 6.344893 5.596489 4.247267 7.485312 6.872118 7.715887 3.073954 1.771779 0.000000 5.986423 5.942103 4.164997 3.923983 4.375265 2.731565 2.161417 2.961796 3.786535 1.091314 4.927126 3.470382 3.757812 3.243149 4.602484 4.207193 5.693515 5.655818 4.786470 6.921952 6.900485 7.452173 2.499047 1.774089 1.769355 0.000000 2.873998 4.516023 4.649474 4.091851 2.354670 2.670936 3.079326 2.149583 3.713371 3.494361 4.161325 2.886673 1.081452 3.395739 2.148867 3.872781 5.517124 3.755516 3.388680 6.338247 4.890388 6.076563 4.115266 4.299608 2.932495 4.131808 0.000000 5.614320 4.499902 3.919133 6.066249 5.358361 2.658308 3.704565 2.146842 3.005245 3.833484 3.069212 5.013306 3.394599 1.082422 3.868257 2.149465 3.447185 3.723270 3.381594 4.299343 4.539210 4.780298 4.050281 4.847801 4.014928 3.244476 4.285414 0.000000 4.857155 2.571815 6.271191 7.818765 6.806436 4.607656 5.620874 3.406942 5.192768 5.376023 4.878771 6.702146 3.873974 2.164745 3.388543 1.082608 5.262814 4.897891 2.130566 5.596669 5.278279 5.603616 6.243931 6.402436 5.071312 4.843337 4.955008 2.504452 0.000000 8.121984 7.534477 2.723999 6.780189 6.078556 3.825493 4.862507 4.431676 2.655396 5.869696 2.144885 5.841086 5.649816 4.264510 6.531564 5.369417 1.083561 3.393927 6.399376 2.157409 3.870396 3.400875 4.561945 6.643620 6.460192 5.543786 6.091547 3.581798 5.666798 0.000000 4.629747 5.314440 3.767082 5.551530 3.613681 2.895272 4.119700 2.753044 2.758704 5.179867 2.153803 4.226519 2.813406 3.526229 3.614984 4.182776 3.399055 1.082437 4.213983 3.872070 2.148593 3.395607 4.705078 6.099647 5.098497 5.484117 2.866047 4.042048 5.045732 4.286715 0.000000 8.850905 7.930326 4.965883 8.917340 7.780231 5.707243 6.987322 5.876519 4.631767 7.967452 3.398834 7.825980 6.856244 5.474273 7.404738 6.132109 2.148205 3.873765 7.067808 1.084080 3.398189 2.153790 6.883100 8.858558 8.356383 7.635272 7.382703 4.948168 6.195859 2.485921 4.956138 0.000000 5.835856 5.910979 5.587293 8.001776 6.029100 5.128324 6.485248 4.754439 4.680941 7.477399 3.397412 6.688895 4.808371 4.950953 5.050148 5.168415 3.871141 2.146971 5.214321 3.398360 1.083976 2.153601 6.968006 8.457867 7.362086 7.602833 5.059726 5.319712 5.684082 4.954030 2.470505 4.295486 0.000000 7.895858 7.208642 6.047088 9.409089 7.759102 6.197156 7.617669 6.001047 5.374672 8.614719 3.876274 8.157224 6.526097 5.756673 6.799314 6.045632 3.396420 3.397094 6.562298 2.153287 2.152456 1.084169 7.826560 9.600913 8.721130 8.476303 6.980235 5.677983 6.204985 4.298422 4.290216 2.481886 2.481366 0.000000 6.882946 8.636759 4.805031 0.969183 2.306511 4.336641 3.211049 5.219527 4.949749 3.811119 6.220386 1.887354 5.133841 6.499555 6.358049 7.510208 7.378341 6.500480 7.439716 8.586544 7.841478 8.791345 3.423717 3.502210 4.053176 4.831208 4.358536 6.857611 8.510331 7.455254 5.849014 9.494159 8.266304 9.822799 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.754,-.9366,-1.3262;-3.2933,-2.7597,.964;2.8428,1.681,.3579;-.0248,4.573,-.4997;-.1831,2.6845,-1.7106;.6352,1.1299,.4727;.3007,2.5437,.6797;-.3801,.1291,.5908;1.9734,.8289,.2517;-.84,2.7652,1.6821;2.3254,-.5785,-.1311;.0069,3.2309,-.654;-1.4377,.0907,-.3195;-.3199,-.8029,1.628;-2.4277,-.8777,-.192;-1.2976,-1.7842,1.7442;3.4049,-1.1837,.5185;1.6753,-1.2524,-1.1692;-2.3455,-1.8129,.838;3.8021,-2.4698,.1639;2.0908,-2.5288,-1.539;3.1447,-3.1448,-.8648;1.2047,3.017,1.0671;-.9538,3.8339,1.8644;-1.7899,2.3704,1.3184;-.6011,2.2704,2.625;-1.4706,.7984,-1.1365;.5025,-.7664,2.3309;-1.2685,-2.5258,2.5324;3.9282,-.6358,1.2931;.8582,-.7759,-1.6955;4.6299,-2.9408,.6816;1.5913,-3.0417,-2.3528;3.4591,-4.1434,-1.1467;-.212,4.9649,-1.3661; 0.2736385 0.2415786 0.1570756 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= 589 589 589 589 589 MxSgAt= 35 MxSgA2= 35. 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= 570 RedAO= T EigKep= 1.08D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.30D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 35 MxSgA2= 35. 1 -2.77952090e-01 3.27219962e-02 7.87792523e-01 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 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000961425 0.009752021 -0.010803819 -0.012331328 0.005937223 0.000439846 0.015528128 -0.008713072 0.003657127 0.012864551 0.003687272 0.006976286 -0.004131118 -0.000220910 -0.011176256 0.000101030 0.000368248 0.000960170 0.003605473 0.001320749 0.004676841 -0.004123453 0.003315326 -0.000613043 -0.010253762 0.000554570 -0.001930486 0.000395231 0.004552429 0.003493388 0.001769350 -0.000271084 -0.000154281 -0.005428364 -0.002169240 0.002726848 0.004669605 0.000098694 -0.003282505 -0.000297360 -0.002991329 0.004668768 0.001784647 -0.003349449 0.002566869 -0.003377832 -0.001933797 0.004185047 0.001307115 -0.002087333 0.005084684 0.001506897 0.004045825 -0.003820731 0.004779262 -0.004155727 0.001755686 -0.001318491 -0.004141550 0.002572077 -0.002304786 0.001463792 -0.004540105 -0.004524581 -0.002711490 -0.001931850 0.000433604 -0.000918538 -0.001830939 0.002043871 0.000014022 -0.000503525 -0.000813868 0.000256375 -0.001524817 -0.001492076 -0.001033587 0.000804039 0.001137774 -0.000372017 0.000184086 0.000738928 -0.000754878 0.000112896 -0.001336461 0.000725268 0.000060091 0.001380629 0.000435997 0.000700330 0.000388513 0.000911340 0.000311809 -0.000489308 -0.001294102 0.000837465 -0.000750631 0.000367156 -0.001425385 -0.001313435 -0.000876090 -0.000531706 0.000813670 0.000187888 -0.002704906 0.015528128 0.004029280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1458.36066803805 -1458.36067065410 -0.000002616049 -1458.36067063318 0.000000020922 -1458.36067068843 -0.000000055254 -1458.36067069143 -0.000000003002 -1458.36067069190 -0.000000000471 -1458.36067069193 -0.000000000030 -1458.36067069199 -0.000000000054 -1458.36067069203 -0.000000000045 -1458.36067069185 0.000000000184 -1458.36067069 10 1.453371558318e+03 -7.292398601075e+03 2.447520753790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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) PT37724.800S 2023-05-31T22:23:40.000 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.404343 -0.146297 -0.228231 -0.155547 -0.268822 0.579466 -0.134964 -0.571132 -0.805901 -0.587227 1.440384 0.212876 -0.738753 -0.039985 0.791381 -0.181347 -0.201392 -0.409789 -0.547505 -0.199010 -0.236063 -0.131875 0.222013 0.176116 0.175396 0.171860 0.196777 0.134368 0.143325 0.136739 0.143172 0.127723 0.127341 0.128034 0.272526 -0.00000 -101.57064 -24.71120 -19.19287 -19.13808 -19.10593 -14.36768 -10.32702 -10.29173 -10.28865 -10.26181 -10.24508 -10.24311 -10.20966 -10.20784 -10.20735 -10.19906 -10.19057 -10.19007 -10.18951 -10.18941 -10.18791 -10.18780 -9.48509 -7.24997 -7.23986 -7.23932 -1.25242 -1.13557 -1.06146 -1.04703 -0.96972 -0.91345 -0.87419 -0.86214 -0.81104 -0.78232 -0.76955 -0.76294 -0.75947 -0.69584 -0.66591 -0.65917 -0.64782 -0.62420 -0.61270 -0.57787 -0.57207 -0.55563 -0.53814 -0.52557 -0.51978 -0.50010 -0.49876 -0.49464 -0.48006 -0.47440 -0.47277 -0.46022 -0.45702 -0.45103 -0.44215 -0.43809 -0.43674 -0.43041 -0.42041 -0.40991 -0.40800 -0.39798 -0.38756 -0.38368 -0.37694 -0.37175 -0.36061 -0.35608 -0.34988 -0.33271 -0.30796 -0.29531 -0.28591 -0.27656 -0.27132 -0.26641 -0.25043 -0.05697 -0.04380 -0.03773 -0.02652 -0.02273 -0.01020 -0.00703 -0.00271 0.00793 0.01458 0.01667 0.02049 0.02723 0.03151 0.03907 0.04538 0.04658 0.05081 0.05375 0.05698 0.06567 0.06677 0.06849 0.07447 0.07869 0.08110 0.08782 0.09374 0.09529 0.09767 0.10179 0.10279 0.11108 0.11396 0.11978 0.12078 0.12212 0.12801 0.12984 0.13201 0.13503 0.13966 0.14187 0.14510 0.14921 0.15056 0.15569 0.15787 0.15851 0.16447 0.16713 0.17099 0.17459 0.17661 0.18166 0.18181 0.18587 0.18714 0.19161 0.19477 0.19712 0.19745 0.20107 0.20367 0.20649 0.20860 0.21079 0.21647 0.22065 0.22324 0.22641 0.23001 0.23360 0.23703 0.23795 0.24317 0.24651 0.24828 0.24969 0.25562 0.25909 0.26207 0.26488 0.26701 0.27374 0.27513 0.27862 0.28212 0.28680 0.29031 0.29761 0.30227 0.30540 0.30635 0.30835 0.31224 0.31785 0.32182 0.32424 0.32833 0.33057 0.33525 0.33910 0.33996 0.34395 0.35559 0.35632 0.36345 0.36834 0.37168 0.37711 0.37808 0.38579 0.39352 0.39417 0.40169 0.40659 0.41442 0.41652 0.42059 0.42645 0.43904 0.44486 0.45879 0.46075 0.47273 0.47678 0.48051 0.48737 0.49626 0.49902 0.50296 0.52317 0.52543 0.53423 0.53793 0.54477 0.54684 0.55426 0.55753 0.56425 0.56877 0.57826 0.58600 0.59423 0.59548 0.60106 0.60829 0.61472 0.62397 0.62925 0.63726 0.63897 0.64651 0.64680 0.65921 0.66344 0.66816 0.67494 0.67984 0.68843 0.69420 0.69736 0.70157 0.70559 0.71175 0.72037 0.72488 0.72857 0.73410 0.73773 0.74349 0.74958 0.75257 0.76614 0.76759 0.77380 0.78074 0.79212 0.80181 0.80579 0.81778 0.82355 0.82588 0.83422 0.84614 0.84894 0.85152 0.85994 0.86368 0.86726 0.88098 0.88978 0.89282 0.89750 0.90897 0.91569 0.91820 0.93030 0.94290 0.95096 0.95835 0.97787 0.98081 0.99660 1.00105 1.00519 1.01231 1.02448 1.04228 1.05290 1.05882 1.06522 1.06730 1.08700 1.09135 1.09485 1.11179 1.12138 1.12443 1.13984 1.14938 1.15682 1.16319 1.18007 1.18528 1.20171 1.20629 1.22425 1.23342 1.23784 1.24601 1.25584 1.26652 1.27814 1.28865 1.30664 1.31281 1.32297 1.32547 1.33890 1.35384 1.37162 1.39010 1.40612 1.43181 1.44280 1.44629 1.45519 1.47934 1.48493 1.49492 1.50255 1.51028 1.51649 1.52546 1.53326 1.54081 1.54973 1.55501 1.56007 1.56525 1.56708 1.57229 1.58032 1.58602 1.59908 1.60476 1.61606 1.63240 1.64031 1.64235 1.64926 1.66231 1.67177 1.67699 1.68583 1.69362 1.69791 1.70807 1.73501 1.73939 1.74096 1.74610 1.76783 1.78413 1.79018 1.80206 1.81287 1.81620 1.82750 1.84146 1.85213 1.86276 1.87396 1.89970 1.90550 1.91494 1.92851 1.93286 1.93686 1.94451 1.95314 1.95387 1.96342 1.96992 1.98380 1.99273 2.00575 2.01099 2.02465 2.03553 2.03941 2.06025 2.06375 2.07333 2.08805 2.09534 2.10893 2.13017 2.14588 2.14874 2.16588 2.18629 2.22210 2.22910 2.23145 2.26786 2.27490 2.28789 2.29991 2.33695 2.34979 2.35225 2.37026 2.39413 2.40393 2.40840 2.42892 2.43903 2.46224 2.48181 2.49300 2.51994 2.53435 2.55566 2.56156 2.58062 2.59472 2.60905 2.61266 2.63176 2.64111 2.66127 2.66558 2.68535 2.68753 2.70046 2.71239 2.71972 2.72355 2.73477 2.74662 2.75477 2.77019 2.78363 2.79155 2.79706 2.80284 2.80500 2.81708 2.83741 2.83994 2.84838 2.84893 2.86709 2.87457 2.88683 2.90790 2.90924 2.91487 2.92582 2.92895 2.94759 2.96094 2.97288 2.98569 3.00059 3.01283 3.03710 3.05094 3.06191 3.09721 3.11300 3.13281 3.14429 3.16356 3.17339 3.19565 3.21414 3.22965 3.24469 3.32837 3.33649 3.36067 3.37092 3.38763 3.40587 3.41909 3.44917 3.49944 3.53094 3.53472 3.56427 3.58353 3.60232 3.64043 3.65520 3.67053 3.69836 3.72366 3.77041 3.77741 3.79655 3.80099 3.84962 3.88582 3.90578 3.97335 3.98302 3.99968 4.02292 4.03663 4.08270 4.09155 4.09954 4.14640 4.15228 4.16219 4.17554 4.23629 4.28774 4.83419 4.84362 4.85479 4.89379 4.99602 5.03073 5.07825 5.14159 5.21915 5.27372 5.40409 5.59860 5.79883 5.85166 6.32757 6.43670 6.73129 9.79155 23.53664 23.64362 23.80011 23.84719 23.88050 23.91179 23.91757 23.96043 23.96827 23.99638 24.02167 24.06730 24.07769 24.09224 24.15328 24.18704 25.85333 26.16113 26.69359 35.59340 49.86459 49.99894 50.04438 66.78773 215.78715 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.415998 -0.153863 -0.233691 -0.166490 -0.265307 0.552390 -0.124813 -0.641937 -0.752139 -0.551277 1.355855 0.175420 -0.717899 -0.009120 0.807182 -0.195187 -0.208004 -0.360195 -0.544311 -0.208297 -0.227430 -0.127327 0.225775 0.176347 0.174601 0.168977 0.204504 0.135758 0.146341 0.139957 0.146942 0.130070 0.129484 0.130164 0.271524 -0.00000 -1.64302138e-01 -1.82033633e-02 7.57150829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4176 -0.0463 1.9245 1.9698 -147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195 -14.5983 10.3760 4.2223 -17.0826 1.9871 -1.1195 -20.1182 64.8691 10.4467 0.4758 -15.5647 6.2147 -9.9717 1.0969 -31.8637 -1.4179 -4410.1190 -3384.9902 -1061.0366 -137.5640 109.3587 -89.0515 -176.2141 24.1247 -37.9443 -1355.8025 -889.4807 -714.9827 -21.4632 -9.0911 33.9488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.3606707 4.273E-9 7.566E-6 0.7205653,-3.5129708,2.7924055,15.5485284,-2.0323841,1.2423257 C01 [X(C16H13Cl1F1N1O3)] -0.1717632 0.2120322 0.7253576 0.000002582 -0.000004918 0.000005483 0.000006525 -0.000004008 0.000000432 -0.000005894 -0.000001718 0.000000977 0.000026901 0.000003258 0.000004895 0.000006854 0.000000489 0.000018513 0.000002913 0.000009240 -0.000002461 0.000007426 -0.000014649 -0.000019660 0.000014525 -0.000000785 -0.000007666 0.000006790 -0.000000700 0.000009213 0.000000438 0.000005352 0.000000712 0.000002966 0.000007556 -0.000010654 -0.000038381 -0.000006716 -0.000018101 0.000008264 -0.000010340 0.000008655 -0.000014771 0.000003726 0.000002986 -0.000010288 0.000013334 -0.000009517 0.000000827 -0.000007845 0.000009541 0.000000738 -0.000002364 0.000001653 -0.000002867 -0.000004251 0.000004110 -0.000007229 0.000012304 -0.000008383 -0.000000380 -0.000001744 0.000001272 -0.000000410 0.000001889 -0.000002738 -0.000003753 -0.000002471 -0.000001154 -0.000001587 0.000003577 0.000006219 -0.000000261 -0.000000010 0.000001959 0.000000450 0.000000610 0.000000589 0.000000128 -0.000000404 0.000001976 0.000000677 0.000001614 -0.000000876 0.000001330 -0.000000325 0.000001268 0.000001469 -0.000001451 0.000000535 -0.000000932 -0.000000797 0.000000272 -0.000001783 -0.000000053 -0.000002110 -0.000000395 -0.000000231 0.000000515 -0.000000033 0.000000810 -0.000001139 -0.000000917 0.000000517 -0.000001105 -0.000001920 0.000001502 0.000003789 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.278;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flamprop-m CONF4 gas EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.2781;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; Optimization flamprop-m 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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/unknown_herbicides/flamprop-m/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7461 1.3455 1.222 1.3513 0.9692 1.2046 1.4675 1.4306 1.3893 1.5346 1.5288 1.0915 1.3959 1.3957 1.5004 1.0901 1.0911 1.0913 1.3977 1.398 1.3908 1.0815 1.3901 1.0824 1.3936 1.3858 1.0826 1.3919 1.0836 1.3923 1.0824 1.3951 1.0841 1.3945 1.084 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 107.7102 120.0372 116.791 123.0369 113.6208 110.7168 106.2034 111.2301 108.739 105.8897 120.2074 119.8572 119.932 121.3612 120.6149 118.023 109.1688 112.1582 109.6424 108.641 108.8367 108.3323 117.9576 122.1762 119.7028 123.1552 110.571 126.2722 119.9141 119.8512 120.2161 120.2064 119.5301 120.2552 120.3065 120.1487 119.5397 119.4626 121.7042 118.8309 120.1386 119.0938 120.7663 120.0226 119.987 119.9842 119.9925 119.0765 120.9309 120.0335 119.8538 120.1093 120.1432 119.7119 120.1449 119.9204 120.055 120.0218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -0.4925 179.9366 30.8362 -95.1752 150.3229 -145.0692 88.9195 -25.5824 65.8535 -113.4718 -118.5071 62.1676 7.0916 -172.5679 -168.6797 11.6607 173.7749 -65.764 54.6301 -60.4858 59.9753 -179.6307 55.7424 176.2035 -63.4024 -167.2133 13.2322 65.4503 -114.1042 -52.5143 127.9312 -179.4356 2.1335 -0.1109 -178.5418 -179.5564 -0.6031 1.1165 -179.9302 46.145 -129.1909 -134.1928 50.4713 -177.6205 1.9733 -2.1651 177.4286 176.2065 -2.8897 0.9496 -178.1466 -179.9149 -0.7333 -1.4898 177.6918 -1.2606 179.2891 179.7937 0.3435 -0.3425 179.7717 -179.5255 0.5887 -179.4779 0.4089 -0.0118 179.8751 1.6405 -179.0322 -177.9464 1.3809 0.7895 -179.2339 179.8856 -0.1377 0.1045 179.4995 -179.221 0.174 -1.3204 179.2844 178.7031 -0.6922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00277 0.00295 0.00655 0.00906 0.01380 0.01554 0.01691 0.01695 0.01765 0.01781 0.01786 0.01897 0.02007 0.02146 0.02231 0.02269 0.02374 0.02445 0.02519 0.02663 0.02715 0.02828 0.02844 0.02971 0.03202 0.04410 0.04540 0.04625 0.04927 0.05341 0.05478 0.05896 0.10728 0.11010 0.11505 0.11543 0.11932 0.12062 0.12268 0.12335 0.12669 0.14006 0.14894 0.15290 0.16136 0.17217 0.17765 0.17972 0.18421 0.18977 0.19153 0.19177 0.19415 0.19628 0.19954 0.21136 0.21391 0.22329 0.23094 0.25447 0.26154 0.26782 0.27352 0.28654 0.29521 0.31494 0.33306 0.33458 0.33785 0.34311 0.34512 0.34744 0.35444 0.35504 0.35725 0.35869 0.35984 0.36034 0.36253 0.36444 0.38061 0.39853 0.40770 0.41229 0.41501 0.42367 0.44416 0.46158 0.46359 0.46455 0.46850 0.47504 0.50414 0.51227 0.51563 0.51778 0.79626 0.87058 Angle between quadratic step and forces= 77.30 degrees. 1 2 0.00033601 0.00000010 0.00000003 0.00000000 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 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 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 D78 D79 D80 D81 D82 D83 3.29962 2.54269 2.30918 2.55357 1.83149 2.27634 2.77317 2.70340 2.62535 2.89990 2.88904 2.06262 2.63778 2.63753 2.83537 2.05993 2.06196 2.06228 2.64129 2.64191 2.62817 2.04365 2.62687 2.04548 2.63355 2.61872 2.04583 2.63027 2.04763 2.63103 2.04551 2.63630 2.04861 2.63529 2.04842 2.04878 1.87990 2.09504 2.03839 2.14740 1.98306 1.93237 1.85360 1.94133 1.89785 1.84812 2.09801 2.09190 2.09321 2.11815 2.10513 2.05989 1.90535 1.95753 1.91362 1.89614 1.89956 1.89075 2.05875 2.13238 2.08921 2.14946 1.92983 2.20387 2.09290 2.09180 2.09817 2.09800 2.08619 2.09885 2.09974 2.09699 2.08636 2.08502 2.12414 2.07399 2.09681 2.07858 2.10777 2.09479 2.09417 2.09412 2.09426 2.07828 2.11064 2.09498 2.09184 2.09630 2.09689 2.08937 2.09692 2.09301 2.09535 2.09478 -0.00860 3.14049 0.53819 -1.66112 2.62363 -2.53193 1.55194 -0.44650 1.14936 -1.98046 -2.06834 1.08503 0.12377 -3.01188 -2.94402 0.20352 3.03294 -1.14780 0.95347 -1.05568 1.04677 -3.13515 0.97289 3.07533 -1.10658 -2.91842 0.23095 1.14232 -1.99149 -0.91655 2.23282 -3.13174 0.03724 -0.00194 -3.11614 -3.13385 -0.01053 0.01949 -3.14037 0.80538 -2.25481 -2.34211 0.88089 -3.10006 0.03444 -0.03779 3.09671 3.07538 -0.05043 0.01657 -3.10924 -3.14011 -0.01280 -0.02600 3.10131 -0.02200 3.12919 3.13799 0.00599 -0.00598 3.13761 -3.13331 0.01027 -3.13248 0.00714 -0.00021 3.13941 0.02863 -3.12470 -3.10575 0.02410 0.01378 -3.12822 3.13960 -0.00240 0.00182 3.13286 -3.12800 0.00304 -0.02304 3.12910 3.11896 -0.01208 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00000 0.00009 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00008 -0.00007 0.00010 0.00001 0.00001 -0.00002 -0.00000 -0.00006 0.00006 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00010 0.00013 -0.00004 -0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00017 0.00023 -0.00016 -0.00007 -0.00022 0.00025 0.00034 0.00018 -0.00006 -0.00004 -0.00049 -0.00047 0.00002 0.00007 0.00044 0.00049 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00004 0.00031 0.00038 0.00035 0.00042 0.00042 0.00048 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00063 -0.00060 -0.00068 -0.00065 0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00000 0.00009 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00008 -0.00007 0.00010 0.00001 0.00001 -0.00002 -0.00000 -0.00006 0.00006 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00010 0.00013 -0.00004 -0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00017 0.00023 -0.00016 -0.00007 -0.00022 0.00025 0.00034 0.00018 -0.00006 -0.00004 -0.00049 -0.00047 0.00002 0.00007 0.00044 0.00049 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00004 0.00031 0.00038 0.00035 0.00042 0.00042 0.00048 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00063 -0.00060 -0.00068 -0.00065 0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 3.29958 2.54267 2.30918 2.55366 1.83148 2.27631 2.77317 2.70338 2.62538 2.89995 2.88898 2.06261 2.63776 2.63758 2.83539 2.05993 2.06196 2.06229 2.64132 2.64191 2.62821 2.04365 2.62685 2.04549 2.63354 2.61876 2.04583 2.63027 2.04763 2.63104 2.04551 2.63631 2.04862 2.63530 2.04842 2.04878 1.87989 2.09505 2.03837 2.14738 1.98306 1.93240 1.85363 1.94125 1.89778 1.84823 2.09803 2.09191 2.09318 2.11815 2.10507 2.05995 1.90535 1.95755 1.91361 1.89615 1.89954 1.89076 2.05865 2.13251 2.08917 2.14946 1.92980 2.20390 2.09291 2.09181 2.09814 2.09802 2.08618 2.09885 2.09974 2.09700 2.08636 2.08502 2.12412 2.07401 2.09684 2.07856 2.10776 2.09481 2.09420 2.09407 2.09427 2.07827 2.11064 2.09498 2.09184 2.09631 2.09690 2.08935 2.09693 2.09299 2.09537 2.09478 -0.00842 3.14072 0.53804 -1.66119 2.62341 -2.53168 1.55227 -0.44631 1.14930 -1.98050 -2.06883 1.08456 0.12379 -3.01181 -2.94357 0.20401 3.03287 -1.14786 0.95343 -1.05578 1.04668 -3.13522 0.97283 3.07528 -1.10662 -2.91811 0.23132 1.14267 -1.99108 -0.91613 2.23330 -3.13174 0.03722 -0.00195 -3.11617 -3.13384 -0.01050 0.01951 -3.14033 0.80475 -2.25541 -2.34279 0.88024 -3.10003 0.03446 -0.03778 3.09671 3.07533 -0.05046 0.01656 -3.10924 -3.14012 -0.01281 -0.02600 3.10132 -0.02201 3.12917 3.13796 0.00596 -0.00595 3.13763 -3.13329 0.01030 -3.13249 0.00713 -0.00022 3.13940 0.02863 -3.12470 -3.10574 0.02411 0.01379 -3.12820 3.13959 -0.00241 0.00182 3.13285 -3.12800 0.00303 -0.02305 3.12910 3.11895 -0.01209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001227 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.171994e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7461 1.3455 1.222 1.3513 0.9692 1.2046 1.4675 1.4306 1.3893 1.5346 1.5288 1.0915 1.3959 1.3957 1.5004 1.0901 1.0911 1.0913 1.3977 1.398 1.3908 1.0815 1.3901 1.0824 1.3936 1.3858 1.0826 1.3919 1.0836 1.3923 1.0824 1.3951 1.0841 1.3945 1.084 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 107.7102 120.0372 116.791 123.0369 113.6208 110.7168 106.2034 111.2301 108.739 105.8897 120.2074 119.8572 119.932 121.3612 120.6149 118.023 109.1688 112.1582 109.6424 108.641 108.8367 108.3323 117.9576 122.1762 119.7028 123.1552 110.571 126.2722 119.9141 119.8512 120.2161 120.2064 119.5301 120.2552 120.3065 120.1487 119.5397 119.4626 121.7042 118.8309 120.1386 119.0938 120.7663 120.0226 119.987 119.9842 119.9925 119.0765 120.9309 120.0335 119.8538 120.1093 120.1432 119.7119 120.1449 119.9204 120.055 120.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -0.4925 179.9366 30.8362 -95.1752 150.3229 -145.0692 88.9195 -25.5824 65.8535 -113.4718 -118.5071 62.1676 7.0916 -172.5679 -168.6797 11.6607 173.7749 -65.764 54.6301 -60.4858 59.9753 -179.6307 55.7424 176.2035 -63.4024 -167.2133 13.2322 65.4503 -114.1042 -52.5143 127.9312 -179.4356 2.1335 -0.1109 -178.5418 -179.5564 -0.6031 1.1165 -179.9302 46.145 -129.1909 -134.1928 50.4713 -177.6205 1.9733 -2.1651 177.4286 176.2065 -2.8897 0.9496 -178.1466 -179.9149 -0.7333 -1.4898 177.6918 -1.2606 179.2891 179.7937 0.3435 -0.3425 179.7717 -179.5255 0.5887 -179.4779 0.4089 -0.0118 179.8751 1.6405 -179.0322 -177.9464 1.3809 0.7895 -179.2339 179.8856 -0.1377 0.1045 179.4995 -179.221 0.174 -1.3204 179.2844 178.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 592 A 570 A 570 913 592 83 83 1933.1872392877 35 35 35 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 -0.0416210133 0.000000 2.963296 0.000000 7.294173 7.598564 0.000000 6.704099 8.160480 4.161949 0.000000 5.100087 6.816563 3.800188 2.248887 0.000000 5.174081 5.550064 2.278224 3.638098 2.802294 0.000000 5.707538 6.412714 2.703740 2.369604 2.442817 1.467498 0.000000 4.024057 4.119524 3.584686 4.589528 3.444576 1.430580 2.510347 0.000000 6.197511 6.412708 1.221964 4.309878 3.456012 1.389277 2.433419 2.478650 0.000000 5.589641 6.087577 4.061025 2.948369 3.456586 2.512581 1.534559 2.889941 3.702718 0.000000 6.206110 6.125936 2.368936 5.674189 4.408422 2.477906 3.808541 2.888231 1.500412 4.948519 0.000000 5.653656 7.028227 3.386451 1.351292 1.204590 2.465382 1.528812 3.364585 3.233654 2.528084 4.489972 0.000000 2.726519 3.635266 4.616304 4.703172 3.199518 2.450380 3.168218 1.395855 3.536443 3.393634 3.826774 3.472703 0.000000 4.531910 3.620908 4.217273 5.789132 4.829754 2.445949 3.533239 1.395723 3.133043 3.606193 3.184780 4.646008 2.416749 0.000000 1.746085 2.372201 5.884522 5.964810 4.475901 3.722078 4.462073 2.412241 4.741202 4.393642 4.762959 4.798077 1.390766 2.785862 0.000000 4.022412 2.354383 5.574219 6.860652 5.757298 3.720795 4.734748 2.415081 4.444641 4.572756 4.254060 5.709966 2.791698 1.390078 2.418228 0.000000 7.396871 6.895500 2.923747 6.777813 5.727606 3.609192 4.853438 4.006898 2.484188 5.913309 1.397712 5.692936 5.077091 3.905170 5.883706 4.896579 0.000000 5.440768 5.613373 3.507101 6.105191 4.387011 3.074603 4.440573 3.038264 2.537681 5.531559 1.398037 4.811321 3.495241 3.465230 4.234438 4.196359 2.417555 0.000000 2.726768 1.345533 6.273477 6.924952 5.603366 4.204573 5.099749 2.774014 5.096644 4.892703 4.927576 5.761926 2.405732 2.397420 1.393613 1.385769 5.793579 4.528847 0.000000 7.852720 7.146204 4.264559 8.042694 6.779496 4.804370 6.136811 4.942359 3.772679 7.159497 2.417543 6.897045 5.851868 4.681102 6.439841 5.382739 1.391878 2.789688 6.219226 0.000000 6.061532 5.941953 4.678192 7.482663 5.690188 4.421702 5.818682 4.207779 3.807149 6.854999 2.416763 6.188644 4.560565 4.338215 4.995739 4.776511 2.787306 1.392280 5.083636 2.414901 0.000000 7.258233 6.703838 4.987461 8.351256 6.765415 5.134226 6.544756 5.026138 4.290638 7.569262 2.792115 7.109153 5.635997 4.868581 6.053506 5.328519 2.413974 2.415194 5.900574 1.395069 1.394537 0.000000 6.778423 7.322068 2.229637 2.527329 3.122786 2.058845 1.091492 3.328505 2.458344 2.149980 3.952119 2.107688 4.179509 4.150982 5.472553 5.456317 4.773689 4.842579 5.998753 6.137321 6.191320 6.742746 0.000000 6.385755 7.054000 4.617194 2.645432 3.833426 3.431208 2.154445 3.959410 4.494294 1.090067 5.848432 2.761991 4.360638 4.685851 5.347942 5.629846 6.781301 6.479616 5.905674 8.077473 7.831711 8.541034 2.441724 0.000000 4.667634 5.357495 4.781203 3.357513 3.443112 2.852224 2.192836 2.745967 4.204302 1.091142 5.266200 2.803454 2.829081 3.510870 3.638410 4.205205 6.344893 5.596489 4.247267 7.485312 6.872118 7.715887 3.073954 1.771779 0.000000 5.986423 5.942103 4.164997 3.923983 4.375265 2.731565 2.161417 2.961796 3.786535 1.091314 4.927126 3.470382 3.757812 3.243149 4.602484 4.207193 5.693515 5.655818 4.786470 6.921952 6.900485 7.452173 2.499047 1.774089 1.769355 0.000000 2.873998 4.516023 4.649474 4.091851 2.354670 2.670936 3.079326 2.149583 3.713371 3.494361 4.161325 2.886673 1.081452 3.395739 2.148867 3.872781 5.517124 3.755516 3.388680 6.338247 4.890388 6.076563 4.115266 4.299608 2.932495 4.131808 0.000000 5.614320 4.499902 3.919133 6.066249 5.358361 2.658308 3.704565 2.146842 3.005245 3.833484 3.069212 5.013306 3.394599 1.082422 3.868257 2.149465 3.447185 3.723270 3.381594 4.299343 4.539210 4.780298 4.050281 4.847801 4.014928 3.244476 4.285414 0.000000 4.857155 2.571815 6.271191 7.818765 6.806436 4.607656 5.620874 3.406942 5.192768 5.376023 4.878771 6.702146 3.873974 2.164745 3.388543 1.082608 5.262814 4.897891 2.130566 5.596669 5.278279 5.603616 6.243931 6.402436 5.071312 4.843337 4.955008 2.504452 0.000000 8.121984 7.534477 2.723999 6.780189 6.078556 3.825493 4.862507 4.431676 2.655396 5.869696 2.144885 5.841086 5.649816 4.264510 6.531564 5.369417 1.083561 3.393927 6.399376 2.157409 3.870396 3.400875 4.561945 6.643620 6.460192 5.543786 6.091547 3.581798 5.666798 0.000000 4.629747 5.314440 3.767082 5.551530 3.613681 2.895272 4.119700 2.753044 2.758704 5.179867 2.153803 4.226519 2.813406 3.526229 3.614984 4.182776 3.399055 1.082437 4.213983 3.872070 2.148593 3.395607 4.705078 6.099647 5.098497 5.484117 2.866047 4.042048 5.045732 4.286715 0.000000 8.850905 7.930326 4.965883 8.917340 7.780231 5.707243 6.987322 5.876519 4.631767 7.967452 3.398834 7.825980 6.856244 5.474273 7.404738 6.132109 2.148205 3.873765 7.067808 1.084080 3.398189 2.153790 6.883100 8.858558 8.356383 7.635272 7.382703 4.948168 6.195859 2.485921 4.956138 0.000000 5.835856 5.910979 5.587293 8.001776 6.029100 5.128324 6.485248 4.754439 4.680941 7.477399 3.397412 6.688895 4.808371 4.950953 5.050148 5.168415 3.871141 2.146971 5.214321 3.398360 1.083976 2.153601 6.968006 8.457867 7.362086 7.602833 5.059726 5.319712 5.684082 4.954030 2.470505 4.295486 0.000000 7.895858 7.208642 6.047088 9.409089 7.759102 6.197156 7.617669 6.001047 5.374672 8.614719 3.876274 8.157224 6.526097 5.756673 6.799314 6.045632 3.396420 3.397094 6.562298 2.153287 2.152456 1.084169 7.826560 9.600913 8.721130 8.476303 6.980235 5.677983 6.204985 4.298422 4.290216 2.481886 2.481366 0.000000 6.882946 8.636759 4.805031 0.969183 2.306511 4.336641 3.211049 5.219527 4.949749 3.811119 6.220386 1.887354 5.133841 6.499555 6.358049 7.510208 7.378341 6.500480 7.439716 8.586544 7.841478 8.791345 3.423717 3.502210 4.053176 4.831208 4.358536 6.857611 8.510331 7.455254 5.849014 9.494159 8.266304 9.822799 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.754,-.9366,-1.3262;-3.2933,-2.7597,.964;2.8428,1.681,.3579;-.0248,4.573,-.4997;-.1831,2.6845,-1.7106;.6352,1.1299,.4727;.3007,2.5437,.6797;-.3801,.1291,.5908;1.9734,.8289,.2517;-.84,2.7652,1.6821;2.3254,-.5785,-.1311;.0069,3.2309,-.654;-1.4377,.0907,-.3195;-.3199,-.8029,1.628;-2.4277,-.8777,-.192;-1.2976,-1.7842,1.7442;3.4049,-1.1837,.5185;1.6753,-1.2524,-1.1692;-2.3455,-1.8129,.838;3.8021,-2.4698,.1639;2.0908,-2.5288,-1.539;3.1447,-3.1448,-.8648;1.2047,3.017,1.0671;-.9538,3.8339,1.8644;-1.7899,2.3704,1.3184;-.6011,2.2704,2.625;-1.4706,.7984,-1.1365;.5025,-.7664,2.3309;-1.2685,-2.5258,2.5324;3.9282,-.6358,1.2931;.8582,-.7759,-1.6955;4.6299,-2.9408,.6816;1.5913,-3.0417,-2.3528;3.4591,-4.1434,-1.1467;-.212,4.9649,-1.3661; 0.2736385 0.2415786 0.1570756 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= 570 RedAO= T EigKep= 1.08D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.30D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.36067069191 -1458.36067069 1 1.453371558122e+03 -7.292398601234e+03 2.447520754145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 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= 820000000 NMat= 105 IRICut= 262 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.91% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.40D+02 6.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 6.37D+01 1.01D+00. 105 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 5.81D-01 8.68D-02. 105 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 2.77D-03 3.95D-03. 105 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 7.78D-06 2.37D-04. 104 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 1.43D-08 7.39D-06. 50 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 2.30D-11 3.43D-07. 3 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 3.43D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 682 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.312 -2.558 227.766 23.022 3.780 177.954 341.403 16.033 343.135 61.230 4.618 304.307 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30830.900S 2023-05-31T23:28:06.000 -101.57064 -24.71120 -19.19287 -19.13808 -19.10593 -14.36768 -10.32702 -10.29173 -10.28865 -10.26181 -10.24508 -10.24311 -10.20966 -10.20784 -10.20735 -10.19906 -10.19057 -10.19007 -10.18951 -10.18941 -10.18791 -10.18780 -9.48509 -7.24997 -7.23986 -7.23932 -1.25242 -1.13557 -1.06146 -1.04703 -0.96972 -0.91345 -0.87419 -0.86214 -0.81104 -0.78232 -0.76955 -0.76294 -0.75947 -0.69584 -0.66591 -0.65917 -0.64782 -0.62420 -0.61270 -0.57787 -0.57207 -0.55563 -0.53814 -0.52557 -0.51978 -0.50010 -0.49876 -0.49464 -0.48006 -0.47440 -0.47277 -0.46022 -0.45702 -0.45103 -0.44215 -0.43809 -0.43674 -0.43041 -0.42041 -0.40991 -0.40800 -0.39798 -0.38756 -0.38368 -0.37694 -0.37175 -0.36061 -0.35608 -0.34988 -0.33271 -0.30796 -0.29531 -0.28591 -0.27656 -0.27132 -0.26641 -0.25043 -0.05697 -0.04380 -0.03773 -0.02652 -0.02273 -0.01020 -0.00703 -0.00271 0.00793 0.01458 0.01667 0.02049 0.02723 0.03151 0.03907 0.04538 0.04658 0.05081 0.05375 0.05698 0.06567 0.06677 0.06849 0.07447 0.07869 0.08110 0.08782 0.09374 0.09529 0.09767 0.10179 0.10279 0.11108 0.11396 0.11978 0.12078 0.12212 0.12801 0.12984 0.13201 0.13503 0.13966 0.14187 0.14510 0.14921 0.15056 0.15569 0.15787 0.15851 0.16447 0.16713 0.17099 0.17459 0.17661 0.18166 0.18181 0.18587 0.18714 0.19161 0.19477 0.19712 0.19745 0.20107 0.20367 0.20649 0.20860 0.21079 0.21647 0.22065 0.22324 0.22641 0.23001 0.23360 0.23703 0.23795 0.24317 0.24651 0.24828 0.24969 0.25562 0.25909 0.26207 0.26488 0.26701 0.27374 0.27513 0.27862 0.28212 0.28680 0.29031 0.29761 0.30227 0.30540 0.30635 0.30835 0.31224 0.31785 0.32182 0.32424 0.32833 0.33057 0.33525 0.33910 0.33996 0.34395 0.35559 0.35632 0.36345 0.36834 0.37168 0.37711 0.37808 0.38579 0.39352 0.39417 0.40169 0.40659 0.41442 0.41652 0.42059 0.42645 0.43904 0.44486 0.45879 0.46075 0.47273 0.47678 0.48051 0.48737 0.49626 0.49902 0.50296 0.52317 0.52543 0.53423 0.53793 0.54477 0.54684 0.55426 0.55753 0.56425 0.56877 0.57826 0.58600 0.59423 0.59548 0.60106 0.60829 0.61472 0.62397 0.62925 0.63726 0.63897 0.64651 0.64680 0.65921 0.66344 0.66816 0.67494 0.67984 0.68843 0.69420 0.69736 0.70157 0.70559 0.71175 0.72037 0.72488 0.72857 0.73410 0.73773 0.74349 0.74958 0.75257 0.76614 0.76759 0.77380 0.78074 0.79212 0.80181 0.80579 0.81778 0.82355 0.82588 0.83422 0.84614 0.84894 0.85152 0.85994 0.86368 0.86726 0.88098 0.88978 0.89282 0.89750 0.90897 0.91569 0.91820 0.93030 0.94290 0.95096 0.95835 0.97787 0.98081 0.99660 1.00105 1.00519 1.01231 1.02448 1.04228 1.05290 1.05882 1.06522 1.06730 1.08700 1.09135 1.09485 1.11179 1.12138 1.12443 1.13984 1.14938 1.15682 1.16319 1.18007 1.18528 1.20171 1.20629 1.22425 1.23342 1.23784 1.24601 1.25584 1.26652 1.27814 1.28865 1.30664 1.31281 1.32297 1.32547 1.33890 1.35384 1.37162 1.39010 1.40612 1.43181 1.44280 1.44629 1.45519 1.47934 1.48493 1.49492 1.50255 1.51028 1.51649 1.52546 1.53326 1.54081 1.54973 1.55501 1.56007 1.56525 1.56708 1.57229 1.58032 1.58602 1.59908 1.60476 1.61606 1.63240 1.64031 1.64235 1.64926 1.66231 1.67177 1.67699 1.68583 1.69362 1.69791 1.70807 1.73501 1.73939 1.74096 1.74610 1.76783 1.78413 1.79018 1.80206 1.81287 1.81620 1.82750 1.84146 1.85213 1.86276 1.87396 1.89970 1.90550 1.91494 1.92851 1.93286 1.93686 1.94451 1.95314 1.95387 1.96342 1.96992 1.98380 1.99273 2.00575 2.01099 2.02465 2.03553 2.03941 2.06025 2.06375 2.07333 2.08805 2.09534 2.10893 2.13017 2.14588 2.14874 2.16588 2.18629 2.22210 2.22910 2.23145 2.26786 2.27490 2.28789 2.29991 2.33695 2.34979 2.35225 2.37026 2.39413 2.40393 2.40840 2.42892 2.43903 2.46224 2.48181 2.49300 2.51994 2.53435 2.55566 2.56156 2.58062 2.59472 2.60905 2.61266 2.63176 2.64111 2.66127 2.66558 2.68535 2.68753 2.70046 2.71239 2.71972 2.72355 2.73477 2.74662 2.75477 2.77019 2.78363 2.79155 2.79706 2.80284 2.80500 2.81708 2.83741 2.83994 2.84838 2.84893 2.86709 2.87457 2.88683 2.90790 2.90924 2.91487 2.92582 2.92895 2.94759 2.96094 2.97288 2.98569 3.00059 3.01283 3.03710 3.05094 3.06191 3.09721 3.11300 3.13281 3.14429 3.16356 3.17339 3.19565 3.21414 3.22965 3.24469 3.32837 3.33649 3.36067 3.37092 3.38763 3.40587 3.41909 3.44917 3.49944 3.53094 3.53472 3.56427 3.58353 3.60232 3.64043 3.65520 3.67053 3.69836 3.72366 3.77041 3.77741 3.79655 3.80099 3.84962 3.88582 3.90578 3.97335 3.98302 3.99968 4.02292 4.03663 4.08270 4.09155 4.09954 4.14640 4.15228 4.16219 4.17554 4.23629 4.28774 4.83419 4.84362 4.85479 4.89379 4.99602 5.03073 5.07825 5.14159 5.21915 5.27372 5.40409 5.59860 5.79883 5.85166 6.32757 6.43670 6.73129 9.79155 23.53664 23.64362 23.80011 23.84719 23.88050 23.91179 23.91757 23.96043 23.96827 23.99638 24.02167 24.06730 24.07769 24.09224 24.15328 24.18704 25.85333 26.16113 26.69359 35.59340 49.86459 49.99894 50.04438 66.78773 215.78715 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.415998 -0.153863 -0.233691 -0.166490 -0.265307 0.552390 -0.124813 -0.641937 -0.752139 -0.551277 1.355855 0.175420 -0.717899 -0.009120 0.807182 -0.195187 -0.208004 -0.360195 -0.544311 -0.208297 -0.227430 -0.127327 0.225775 0.176347 0.174601 0.168977 0.204504 0.135758 0.146341 0.139957 0.146942 0.130070 0.129484 0.130164 0.271524 -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 Cl F O O O N C C C C C C C C C C C C C C C C 0.415998 -0.153863 -0.233691 0.105034 -0.265307 0.552390 0.100962 -0.641937 -0.752139 -0.031353 1.355855 0.175420 -0.513395 0.126637 0.807182 -0.048846 -0.068047 -0.213253 -0.544311 -0.078226 -0.097946 0.002837 -0.00000 -1.64301658e-01 -1.82032301e-02 7.57151243e-01 2.29312164e+02 -2.55814291e+00 2.27766126e+02 2.30216345e+01 3.78005513e+00 1.77953792e+02 -0.0012 -0.0010 0.0010 1.0787 1.9574 3.4194 28.5498 29.4517 31.6196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5486 29.4499 31.6190 41.6680 55.2489 62.2203 86.4776 104.0406 147.5733 164.3427 204.7182 208.0383 220.8745 237.3907 254.4773 267.7115 307.7960 325.8768 361.7876 385.7756 400.7134 414.0647 419.0256 456.2435 465.1008 512.1596 539.9092 578.0775 586.0574 626.5513 631.0722 641.8607 673.3246 698.3143 709.7437 726.0982 735.1000 738.2419 758.2556 804.9642 811.2177 838.6889 854.2246 861.7957 907.0358 935.9421 946.5840 965.3589 989.9573 993.3668 1009.7508 1017.0394 1048.0875 1064.1645 1077.4594 1106.1366 1113.2361 1126.3778 1154.3979 1174.8106 1183.3564 1191.8374 1210.8401 1251.7702 1280.0079 1300.8238 1306.5719 1308.8430 1325.4354 1335.6315 1354.7566 1359.3886 1405.9803 1423.9473 1432.3159 1475.7102 1498.1458 1508.1675 1523.4500 1526.1609 1616.6017 1619.1204 1634.9774 1641.8362 1708.7679 1811.3689 3048.1934 3080.6819 3119.6569 3131.1544 3162.7088 3173.2277 3183.3202 3191.5890 3191.8239 3199.1460 3205.8399 3213.8986 3756.9406 5.5054 9.2461 5.7675 6.8732 7.6510 6.2895 8.5453 5.4065 5.1844 5.6615 5.9526 6.8978 4.4605 4.6690 1.4219 3.8955 4.6101 6.3201 7.4979 5.2908 5.3637 2.9596 6.6707 5.8954 3.5501 5.3900 5.1088 3.3811 1.4469 4.0412 6.3384 5.8291 4.9666 5.1311 1.9586 4.2328 3.9150 3.9134 3.5472 3.1206 2.8593 1.5671 5.5249 1.2520 3.2486 1.4919 1.4849 1.3453 1.9499 1.4079 1.3102 5.8683 2.4712 2.1528 3.2414 1.8001 2.2596 2.7826 1.3644 2.3091 2.9572 1.1327 1.1410 2.2285 1.7783 1.8588 1.7088 7.3245 4.4766 4.3061 1.6112 2.4557 1.4934 1.5473 2.5046 2.1904 1.0441 1.0674 2.2375 3.0194 7.5173 5.6581 6.4515 5.4082 12.2656 9.9745 1.0347 1.0838 1.1025 1.1024 1.0858 1.0889 1.0927 1.0955 1.0891 1.0949 1.0958 1.0925 1.0647 0.0026 0.0047 0.0034 0.0070 0.0138 0.0143 0.0377 0.0345 0.0665 0.0901 0.1470 0.1759 0.1282 0.1550 0.0543 0.1645 0.2573 0.3954 0.5782 0.4639 0.5074 0.2990 0.6901 0.7230 0.4525 0.8330 0.8774 0.6657 0.2928 0.9347 1.4873 1.4149 1.3267 1.4742 0.5813 1.3148 1.2465 1.2566 1.2016 1.1913 1.1086 0.6495 2.3753 0.5479 1.5747 0.7700 0.7839 0.7387 1.1259 0.8185 0.7871 3.5764 1.5994 1.4364 2.2171 1.2977 1.6499 2.0800 1.0713 1.8777 2.4399 0.9480 0.9857 2.0574 1.7166 1.8532 1.7188 7.3927 4.6336 4.5259 1.7423 2.6738 1.7394 1.8485 3.0273 2.8104 1.3806 1.4304 3.0596 4.1435 11.5749 8.7393 10.1610 8.5895 21.1011 19.2822 5.6644 6.0605 6.3219 6.3677 6.3993 6.4602 6.5238 6.5749 6.5373 6.6025 6.6352 6.6485 8.8538 0.6519 0.8543 1.4260 0.0079 0.9916 1.9963 0.9566 0.9447 1.6856 0.4294 2.6695 3.6602 0.1597 0.0573 0.0779 0.6448 1.4796 1.3181 0.8264 0.0459 8.4219 0.8112 1.7683 3.5910 1.4954 10.7713 11.6094 14.8692 81.3437 56.6843 1.1978 16.5266 15.4821 8.2331 47.2827 33.6385 12.7601 22.1657 71.0244 8.5989 9.9808 18.7087 17.4678 0.7455 11.4528 4.4785 4.7416 2.5987 16.3107 0.7169 0.3833 0.9598 7.3600 16.7568 36.6311 30.4284 38.2291 215.8832 58.5341 111.7601 23.8278 0.3191 5.9628 70.6358 76.0927 9.2272 21.6672 66.9415 91.9072 245.3019 2.7038 66.4269 2.4124 1.7600 27.1227 9.6728 15.0281 10.2912 39.4914 239.5506 23.3144 2.0594 10.5454 3.9511 357.1794 253.3534 12.8999 10.9483 7.5796 14.1552 0.2207 6.2434 13.3388 14.1978 1.5694 3.0954 0.1053 14.1907 88.7773 -0.09 0.07 0.06 -0.02 -0.05 -0.05 -0.08 0.05 -0.14 0.28 0.01 0.01 0.02 0.02 0.03 -0.04 -0.03 0.03 -0.04 -0.03 0.03 -0.03 -0.04 0.01 -0.05 0.01 -0.05 -0.15 -0.03 -0.09 0.00 0.01 -0.01 0.09 0.01 0.02 -0.05 0.01 0.04 -0.01 -0.08 -0.03 -0.05 0.00 0.02 -0.00 -0.09 -0.06 0.09 0.11 -0.06 -0.03 -0.09 0.07 -0.03 -0.05 -0.03 0.15 0.12 -0.02 0.03 -0.08 0.11 0.12 0.03 0.06 -0.08 -0.04 0.14 -0.14 -0.03 -0.07 -0.13 0.01 -0.21 -0.28 -0.07 -0.08 -0.07 0.05 0.07 0.01 -0.12 -0.05 0.02 -0.13 -0.09 0.11 0.19 -0.12 -0.10 -0.17 0.10 0.22 0.21 -0.05 0.01 -0.15 0.17 0.17 0.03 0.09 0.34 0.03 0.00 0.15 -0.19 -0.09 0.11 -0.09 -0.01 -0.04 0.06 -0.21 0.30 0.09 0.05 -0.03 0.09 0.09 -0.02 0.05 0.06 0.00 0.05 0.08 -0.02 0.04 0.07 -0.05 0.05 -0.08 -0.07 0.05 -0.01 -0.09 0.03 -0.05 0.09 0.08 0.07 0.03 -0.02 0.03 -0.02 0.08 0.10 0.07 -0.07 -0.01 0.01 0.04 0.08 -0.13 -0.01 -0.03 -0.12 0.04 -0.04 0.07 -0.04 0.03 -0.20 -0.04 0.01 -0.18 0.01 -0.01 -0.22 -0.03 0.02 -0.02 0.03 0.15 -0.07 0.05 -0.00 -0.05 0.08 -0.10 -0.16 0.03 0.00 0.04 -0.04 0.01 -0.05 0.13 0.13 0.01 0.06 0.10 -0.11 -0.02 -0.03 -0.09 0.07 -0.06 -0.23 -0.07 0.03 -0.20 0.02 0.00 -0.28 -0.06 0.05 0.32 0.11 0.06 -0.02 -0.01 0.05 0.01 -0.04 0.02 -0.02 -0.01 0.22 0.13 -0.04 -0.15 0.16 -0.11 -0.05 -0.03 0.00 0.07 -0.04 0.01 -0.01 -0.02 -0.01 0.06 -0.02 0.00 0.13 -0.15 0.06 -0.14 -0.02 0.03 0.05 0.10 -0.05 -0.07 -0.02 -0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.02 0.05 0.00 -0.03 0.03 -0.05 -0.04 0.03 0.01 0.14 -0.04 0.00 -0.03 0.03 -0.05 -0.01 -0.09 0.01 0.17 -0.16 -0.02 0.10 -0.18 -0.08 0.02 0.07 -0.15 0.07 -0.19 -0.11 0.06 -0.22 -0.25 0.09 -0.09 -0.03 -0.00 0.06 -0.01 -0.02 0.05 0.01 -0.04 0.02 -0.07 -0.13 0.10 0.04 0.20 -0.03 -0.07 -0.07 -0.10 0.04 0.26 -0.23 -0.01 0.12 -0.27 0.22 -0.09 -0.19 -0.08 0.10 0.12 0.19 -0.16 -0.14 0.01 0.03 -0.03 -0.05 0.02 -0.05 0.00 0.01 -0.04 0.01 0.04 -0.02 0.00 0.04 -0.03 0.03 0.02 -0.02 0.01 0.04 -0.01 0.02 0.04 -0.02 -0.01 0.02 0.01 -0.01 0.02 -0.04 -0.03 0.06 0.04 0.12 -0.07 -0.11 0.01 0.02 0.02 0.17 -0.13 -0.15 -0.11 -0.04 0.11 0.02 0.05 -0.03 0.13 -0.09 -0.09 -0.18 -0.08 0.18 -0.04 0.01 0.04 -0.15 -0.05 0.14 0.01 0.04 -0.05 0.02 0.04 -0.02 0.01 0.04 0.01 0.04 0.05 -0.02 -0.10 0.13 0.10 0.16 -0.10 -0.15 0.26 -0.21 -0.23 -0.13 -0.07 0.15 0.09 0.10 -0.09 -0.26 -0.13 0.26 -0.02 0.03 0.01 -0.20 -0.08 0.19 -0.06 0.01 -0.05 0.07 0.05 -0.04 0.04 -0.05 -0.11 -0.02 0.03 -0.12 -0.27 -0.07 -0.04 0.36 -0.14 -0.02 0.00 0.01 0.14 0.00 0.02 0.06 -0.01 0.03 0.11 -0.02 0.02 -0.01 0.00 0.08 0.04 -0.04 0.01 -0.01 0.05 -0.07 0.00 0.01 0.05 0.09 -0.03 -0.01 0.08 0.02 0.03 0.02 -0.02 -0.03 0.01 0.06 0.07 -0.13 -0.15 -0.05 0.10 0.02 -0.02 -0.02 0.05 0.06 -0.13 -0.18 -0.06 0.11 -0.08 -0.00 -0.00 0.00 0.05 0.03 0.00 0.09 -0.01 0.00 0.06 0.07 0.00 0.13 0.07 0.03 0.07 0.10 -0.04 -0.03 0.10 -0.02 -0.07 -0.02 0.15 0.11 -0.22 -0.22 -0.09 0.17 0.13 0.10 -0.22 -0.28 -0.10 0.20 -0.10 -0.01 0.00 -0.18 -0.14 -0.09 0.00 -0.03 -0.02 0.10 -0.10 -0.09 0.04 -0.10 0.26 0.10 0.04 -0.09 -0.22 0.02 -0.01 -0.02 0.04 -0.03 0.04 0.06 -0.05 -0.05 0.07 0.00 -0.00 -0.04 0.12 0.13 0.13 0.03 -0.03 -0.04 0.07 -0.05 0.03 -0.05 -0.06 0.06 0.02 -0.02 0.06 -0.01 -0.01 0.01 -0.01 0.03 0.01 -0.03 0.09 0.01 -0.08 -0.14 -0.07 0.15 0.04 -0.02 -0.04 0.10 0.03 -0.14 -0.14 -0.06 0.11 -0.02 -0.01 -0.04 0.09 0.03 -0.14 0.16 0.14 -0.02 0.09 0.12 0.13 0.20 0.17 0.03 -0.08 0.07 0.03 -0.02 0.07 -0.01 0.06 -0.01 -0.05 0.17 0.04 -0.16 -0.22 -0.11 0.25 0.20 0.07 -0.25 -0.23 -0.08 0.18 -0.01 0.00 -0.07 0.03 0.03 -0.08 -0.08 -0.13 0.05 0.04 0.01 0.10 0.02 -0.05 0.21 -0.09 0.12 0.19 0.33 0.26 -0.10 -0.02 0.01 -0.17 -0.02 -0.00 -0.05 -0.01 0.01 -0.13 0.01 -0.01 0.01 -0.10 -0.09 -0.12 0.01 0.00 -0.03 0.10 0.14 0.00 -0.04 -0.03 -0.10 0.04 0.05 -0.10 -0.02 -0.04 -0.02 0.06 0.04 -0.03 0.05 0.02 -0.07 -0.05 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 -0.03 -0.09 -0.07 0.07 -0.07 -0.05 0.05 -0.04 -0.05 0.07 -0.07 -0.11 0.01 -0.08 0.00 -0.25 -0.21 -0.22 -0.16 -0.07 -0.04 -0.11 0.07 0.08 -0.13 0.09 0.07 0.00 0.09 0.05 -0.12 -0.06 -0.05 0.04 0.03 0.01 -0.06 -0.15 -0.10 0.13 -0.11 -0.08 0.09 0.01 0.22 0.21 -0.07 -0.07 0.02 0.06 -0.10 -0.06 -0.04 -0.09 -0.11 -0.01 0.06 0.02 0.14 0.07 -0.02 -0.06 0.02 -0.00 0.06 0.05 -0.01 -0.10 0.07 0.03 -0.08 -0.06 -0.03 0.16 0.15 0.08 -0.10 -0.08 0.04 0.06 0.06 -0.00 -0.10 0.05 0.03 -0.09 0.08 0.04 -0.06 0.00 0.02 -0.05 0.04 0.03 -0.11 -0.05 0.10 0.02 -0.08 -0.03 -0.02 -0.02 -0.00 0.03 0.01 0.04 0.17 -0.02 -0.10 0.19 0.04 -0.08 0.12 -0.02 -0.08 0.23 0.16 0.05 0.11 0.19 0.18 0.22 0.18 0.08 -0.12 0.05 0.03 -0.10 0.11 0.05 -0.03 0.03 0.02 -0.20 -0.05 0.16 0.00 -0.12 -0.05 0.03 0.05 0.08 0.28 -0.00 -0.17 0.32 0.10 -0.14 0.03 0.06 0.02 0.05 0.13 0.03 0.13 -0.08 -0.08 0.03 -0.07 -0.04 -0.09 0.03 0.05 -0.09 0.08 -0.04 0.02 -0.00 -0.02 -0.04 -0.01 -0.04 0.02 0.01 0.05 0.01 -0.05 0.00 -0.19 -0.08 -0.18 -0.03 -0.09 0.04 -0.04 0.03 -0.02 0.08 -0.02 0.00 -0.06 0.12 0.15 0.06 0.00 0.01 -0.04 0.11 0.13 -0.02 -0.10 0.03 -0.01 -0.08 0.03 0.05 0.01 0.02 0.03 -0.07 -0.03 0.03 -0.05 -0.03 0.06 -0.04 -0.07 -0.10 0.03 0.06 -0.19 -0.10 -0.09 -0.14 -0.02 -0.36 -0.35 -0.18 -0.19 0.12 -0.05 -0.02 -0.12 0.20 0.22 -0.09 0.15 0.17 -0.03 -0.11 0.04 -0.03 -0.09 0.04 0.04 -0.06 -0.05 0.04 -0.03 -0.05 0.11 -0.01 -0.13 -0.14 0.07 0.09 0.13 0.00 -0.07 -0.07 0.10 0.13 -0.01 -0.07 -0.05 -0.06 0.06 0.02 -0.04 0.10 -0.04 -0.03 0.02 0.03 -0.03 0.04 -0.03 -0.00 0.01 0.07 -0.05 -0.04 0.03 -0.08 0.08 -0.09 -0.09 -0.08 0.07 -0.03 0.06 -0.03 -0.06 0.10 0.15 0.15 -0.16 -0.10 -0.02 0.06 0.09 0.14 -0.15 -0.11 -0.07 -0.07 0.06 -0.07 -0.08 0.06 0.01 0.00 0.04 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.08 0.00 -0.07 -0.04 0.04 -0.01 -0.03 0.08 -0.07 -0.08 0.15 -0.16 -0.17 0.04 -0.09 -0.11 0.16 0.20 0.25 -0.29 -0.21 0.22 -0.25 -0.20 -0.10 -0.08 0.09 -0.10 -0.11 0.09 0.04 -0.00 -0.04 0.05 -0.02 -0.04 0.16 0.05 -0.15 -0.09 0.08 0.04 -0.06 -0.07 0.04 -0.07 0.02 -0.07 0.01 0.12 -0.21 -0.01 0.01 0.05 -0.02 0.10 -0.09 0.04 -0.03 0.01 0.02 -0.02 -0.07 0.02 -0.04 0.00 0.08 0.02 0.06 0.06 -0.00 -0.04 0.10 -0.02 0.25 -0.00 0.02 -0.05 0.03 -0.04 -0.03 -0.03 -0.04 0.00 0.01 -0.02 -0.04 -0.05 -0.04 -0.02 0.11 -0.12 0.14 0.01 0.11 0.24 -0.03 -0.02 -0.04 0.04 -0.10 -0.07 -0.09 0.14 0.06 -0.04 0.05 -0.11 0.03 0.00 -0.10 0.04 0.00 -0.07 0.05 -0.04 0.01 0.10 0.03 -0.03 0.05 -0.04 -0.03 -0.05 -0.06 0.03 -0.07 -0.03 -0.01 0.19 -0.24 0.17 0.01 0.22 0.32 0.07 -0.19 -0.20 -0.18 0.26 0.04 -0.08 0.08 -0.26 -0.02 0.08 0.08 -0.08 -0.11 0.06 0.05 0.17 -0.04 0.07 -0.05 -0.06 -0.03 -0.02 -0.06 -0.02 -0.20 0.21 0.05 0.08 0.06 0.02 0.05 0.14 0.01 0.11 -0.09 0.01 -0.00 0.02 -0.14 -0.06 -0.00 -0.07 -0.05 0.07 0.02 -0.03 0.11 0.03 0.11 -0.13 0.05 0.11 -0.11 0.05 0.08 -0.10 0.10 0.09 -0.11 -0.06 -0.06 0.06 -0.07 -0.06 0.08 0.09 0.11 -0.09 0.01 -0.02 -0.02 -0.01 -0.02 0.01 0.06 0.01 -0.07 -0.04 0.08 0.24 -0.14 -0.08 0.14 -0.09 0.03 -0.23 -0.33 -0.21 -0.04 0.02 0.11 -0.13 0.06 0.15 -0.13 0.11 0.08 -0.11 -0.07 -0.08 0.08 -0.10 -0.09 0.10 0.04 0.00 -0.05 -0.00 -0.01 -0.01 0.14 0.06 -0.15 -0.09 -0.15 -0.11 0.00 -0.10 -0.01 0.00 -0.02 -0.13 0.04 0.03 0.00 -0.03 -0.02 0.02 -0.05 -0.02 0.02 0.04 -0.02 0.00 0.04 -0.02 -0.01 -0.02 0.04 0.05 0.06 -0.00 -0.01 -0.03 -0.01 -0.08 0.12 0.02 -0.05 0.02 -0.02 0.01 -0.14 0.18 0.16 -0.02 -0.01 0.01 -0.12 0.16 0.12 -0.07 0.04 0.03 0.11 -0.01 -0.05 0.12 0.04 -0.06 -0.08 0.09 0.05 0.02 -0.06 0.01 0.04 -0.00 -0.02 -0.04 -0.07 0.04 0.02 -0.01 0.04 0.20 -0.03 0.17 -0.08 0.31 -0.30 -0.27 -0.31 -0.18 -0.16 0.21 0.19 0.04 -0.10 -0.06 -0.03 -0.02 -0.03 0.14 -0.02 -0.07 0.14 0.07 -0.07 -0.02 -0.10 0.04 0.02 0.01 -0.01 -0.13 -0.12 0.11 -0.12 -0.02 0.04 -0.02 -0.06 0.10 -0.13 0.09 -0.11 0.04 -0.04 0.03 -0.06 0.05 0.03 -0.06 0.06 0.02 0.02 0.01 0.13 0.03 0.06 0.02 0.03 -0.03 0.07 0.01 -0.00 0.01 -0.05 0.25 -0.10 0.01 0.00 -0.08 0.01 0.04 0.01 0.12 -0.07 -0.04 -0.03 -0.06 0.05 0.10 -0.06 -0.06 -0.02 -0.09 -0.02 0.02 0.01 -0.08 0.05 -0.03 -0.09 0.02 -0.04 -0.06 0.01 -0.01 -0.00 0.04 -0.06 -0.02 -0.00 -0.07 0.04 0.03 0.06 0.03 -0.10 0.30 -0.40 0.00 0.12 -0.10 -0.11 0.51 0.05 0.16 -0.07 -0.04 -0.08 -0.05 0.12 -0.07 -0.08 -0.01 0.02 0.04 -0.10 0.06 -0.05 -0.12 -0.01 0.00 0.04 0.05 -0.08 -0.01 -0.04 -0.10 0.12 -0.14 0.05 0.05 -0.01 0.03 -0.02 -0.01 -0.03 0.06 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.04 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.08 -0.03 0.00 0.01 0.01 0.02 0.00 0.01 0.01 -0.06 -0.03 -0.01 -0.00 0.00 0.01 -0.06 -0.03 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.06 -0.03 0.01 0.43 0.06 0.34 -0.09 0.58 -0.27 -0.26 -0.36 -0.18 0.01 -0.07 -0.04 -0.03 0.02 0.02 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.08 -0.01 0.01 -0.06 0.04 -0.10 0.07 -0.10 0.17 -0.01 0.04 -0.04 -0.03 0.02 0.02 -0.00 -0.04 0.10 -0.00 0.02 0.03 0.01 0.04 0.06 -0.04 0.03 -0.04 0.02 0.00 0.02 -0.07 0.13 -0.04 0.09 -0.01 0.02 0.02 0.02 0.06 -0.07 -0.01 -0.02 -0.01 0.04 -0.04 -0.07 -0.03 -0.02 0.01 0.03 -0.03 0.11 -0.07 -0.02 0.10 0.01 0.00 -0.02 -0.02 0.00 0.04 -0.10 -0.03 0.03 -0.01 -0.01 -0.02 -0.09 -0.00 0.00 0.03 0.10 -0.29 0.18 -0.45 0.03 -0.19 0.05 -0.01 0.53 0.15 -0.11 -0.01 -0.02 -0.01 0.06 -0.05 0.03 0.04 -0.03 0.16 -0.11 -0.03 0.12 0.04 0.00 0.02 -0.13 -0.04 -0.01 0.03 -0.01 -0.10 -0.12 0.02 -0.07 -0.02 0.00 -0.03 -0.01 -0.03 0.04 -0.04 0.02 0.12 -0.09 -0.02 -0.01 -0.14 0.19 -0.05 -0.05 0.00 0.07 -0.05 -0.01 0.13 -0.08 -0.04 0.03 -0.03 -0.04 0.05 -0.03 -0.03 0.05 0.06 -0.19 -0.06 0.03 -0.02 0.07 -0.11 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.03 -0.05 0.03 0.02 -0.02 0.04 0.01 -0.08 0.10 0.05 -0.11 0.05 0.01 -0.03 0.03 0.02 -0.04 0.13 0.05 -0.06 0.07 0.02 -0.00 0.16 0.02 0.13 -0.08 -0.02 -0.07 0.10 -0.49 0.12 -0.12 -0.19 -0.01 0.33 -0.03 -0.02 0.00 -0.00 0.04 -0.05 -0.05 -0.03 0.04 0.01 -0.14 0.16 0.04 -0.11 0.05 0.03 -0.03 0.14 0.05 -0.02 0.03 0.03 0.06 0.18 -0.01 -0.18 -0.00 0.29 0.01 -0.00 0.01 0.12 0.12 -0.00 -0.21 0.12 0.03 0.07 -0.21 0.22 -0.01 -0.02 -0.14 -0.09 -0.06 0.03 -0.13 -0.11 -0.04 -0.04 0.00 -0.02 -0.09 -0.01 0.03 -0.02 0.17 0.04 0.01 -0.01 0.01 -0.07 -0.17 -0.04 0.01 0.07 -0.06 0.04 0.06 0.00 0.04 0.07 -0.05 0.08 0.05 -0.01 0.02 -0.04 -0.02 0.04 -0.03 -0.01 0.11 0.10 -0.03 0.01 -0.06 -0.03 0.02 -0.04 -0.01 -0.00 -0.07 -0.01 -0.09 -0.09 -0.15 0.30 0.21 -0.01 -0.15 0.40 0.14 -0.06 0.16 0.05 0.06 0.07 -0.05 0.05 0.14 -0.02 0.04 0.04 -0.02 0.04 -0.07 -0.01 0.04 -0.04 -0.01 0.01 -0.06 -0.02 0.01 -0.02 -0.02 -0.02 -0.08 0.00 0.21 0.03 0.30 -0.15 -0.03 -0.10 0.07 0.05 0.15 0.16 -0.15 -0.06 0.03 -0.04 0.00 -0.02 0.10 -0.18 0.06 0.02 0.28 -0.04 0.01 -0.01 -0.02 0.07 0.18 0.04 -0.04 0.07 -0.02 -0.12 0.06 -0.03 -0.01 -0.00 -0.06 -0.03 -0.10 0.02 0.07 0.08 -0.04 0.05 0.15 0.01 0.00 -0.13 0.05 -0.05 -0.09 0.05 0.07 -0.07 0.01 0.04 -0.05 0.09 -0.02 -0.13 0.01 0.04 0.02 0.05 0.05 -0.04 -0.05 0.01 0.08 -0.09 0.16 -0.08 -0.05 -0.16 0.28 -0.03 -0.09 0.05 0.05 -0.31 -0.05 0.08 0.13 0.12 -0.12 0.07 0.25 -0.03 -0.11 -0.15 0.09 0.13 -0.14 0.03 0.05 -0.06 0.00 0.04 0.03 0.10 0.05 -0.08 -0.12 -0.04 0.16 0.11 0.05 0.03 0.08 0.02 0.06 -0.09 0.07 0.02 -0.12 -0.06 -0.02 -0.01 -0.02 0.04 -0.02 -0.05 0.06 -0.07 -0.01 -0.10 0.12 -0.01 -0.04 -0.15 0.12 0.03 -0.09 -0.09 0.01 0.08 -0.11 -0.12 -0.01 -0.04 0.06 0.09 -0.01 0.01 -0.11 0.07 0.02 -0.12 0.16 0.05 0.06 -0.08 -0.02 0.09 -0.08 -0.08 0.10 0.05 -0.04 0.03 0.05 0.00 0.11 -0.13 -0.08 0.01 0.01 0.01 0.05 0.08 -0.05 -0.08 0.00 0.07 0.14 -0.08 0.01 -0.12 -0.13 -0.17 0.16 -0.28 -0.14 0.10 -0.04 -0.08 -0.19 0.08 0.04 -0.18 0.29 0.11 0.17 -0.07 -0.07 0.17 0.10 -0.12 0.05 0.10 0.02 0.00 -0.03 -0.01 0.11 0.13 -0.12 -0.18 -0.05 0.14 -0.20 -0.01 0.08 -0.08 -0.02 -0.05 0.00 0.04 0.04 -0.12 0.25 0.12 -0.02 0.01 0.00 -0.03 -0.00 0.02 0.05 -0.00 0.02 0.15 0.01 -0.03 0.01 0.02 0.12 0.04 0.09 -0.03 0.11 -0.10 -0.11 0.05 0.07 -0.12 0.09 0.01 -0.01 0.01 0.02 0.09 -0.01 0.01 0.13 0.01 -0.01 -0.05 0.03 -0.05 -0.03 -0.11 -0.06 0.02 -0.05 -0.09 0.01 0.05 -0.03 -0.07 -0.06 -0.05 0.02 -0.03 -0.11 0.04 0.12 -0.02 -0.11 0.13 0.00 0.02 -0.05 -0.12 -0.09 0.18 -0.22 -0.17 0.11 -0.10 -0.11 0.06 0.07 0.13 -0.06 0.01 0.19 -0.03 -0.08 -0.06 -0.20 -0.14 0.14 -0.13 -0.19 0.05 -0.11 -0.04 0.11 -0.11 -0.16 0.12 0.26 0.05 -0.21 -0.27 -0.01 0.04 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.02 0.12 0.07 -0.13 -0.14 -0.09 0.15 -0.01 0.02 0.01 -0.14 -0.08 0.13 0.12 0.07 -0.13 0.01 0.00 -0.02 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.02 0.00 -0.01 0.01 0.00 0.05 -0.02 -0.01 0.05 -0.05 -0.02 -0.03 0.01 0.02 0.28 0.16 -0.30 -0.31 -0.20 0.31 -0.29 -0.18 0.29 0.27 0.18 -0.28 0.02 0.02 -0.03 -0.00 -0.01 -0.02 0.09 0.01 0.07 -0.15 -0.10 0.06 0.20 0.07 0.02 0.04 -0.11 0.09 0.01 -0.01 -0.10 0.09 0.09 0.06 -0.08 0.03 0.00 -0.03 0.14 -0.10 0.14 0.12 -0.04 -0.07 0.03 0.07 0.06 0.07 -0.09 -0.08 -0.08 -0.04 -0.11 0.09 -0.00 -0.15 0.13 -0.11 0.04 -0.09 0.01 -0.03 -0.00 -0.09 -0.03 -0.03 -0.01 -0.05 -0.06 0.05 -0.04 -0.18 -0.06 -0.06 -0.06 0.04 0.00 -0.05 0.02 0.09 -0.01 -0.08 -0.13 0.17 -0.05 -0.02 0.03 0.12 -0.10 0.08 0.10 -0.04 -0.02 0.04 -0.34 0.09 0.00 -0.21 0.20 -0.05 0.08 0.11 0.01 -0.05 -0.07 0.03 -0.13 -0.16 0.10 -0.14 -0.08 0.15 -0.04 -0.07 0.05 0.18 0.04 -0.16 0.22 0.06 0.13 0.08 -0.00 0.06 0.04 -0.11 0.05 -0.11 0.07 0.00 -0.01 -0.01 -0.01 -0.04 0.05 -0.07 0.03 0.01 0.30 0.12 0.05 0.01 -0.03 0.05 -0.08 -0.05 -0.00 0.12 0.08 -0.09 -0.05 -0.08 -0.02 0.03 0.08 -0.00 -0.05 0.09 -0.04 -0.21 -0.09 -0.01 -0.14 -0.06 0.12 0.07 -0.04 -0.02 -0.10 -0.03 0.01 -0.04 -0.00 -0.02 -0.03 -0.16 0.11 0.07 0.01 0.01 -0.03 0.04 -0.02 -0.03 -0.02 -0.05 0.03 0.10 0.09 0.01 -0.08 -0.14 0.09 0.16 -0.18 -0.15 0.10 -0.20 -0.12 0.15 -0.19 -0.34 -0.07 -0.03 -0.17 0.11 -0.13 -0.22 0.01 0.03 -0.08 0.02 -0.04 -0.08 0.04 0.07 -0.05 0.08 -0.00 -0.07 -0.04 -0.07 0.08 -0.28 -0.00 0.06 -0.01 -0.01 -0.03 -0.02 0.00 -0.03 0.05 -0.02 0.00 0.01 -0.01 0.02 0.02 -0.03 0.01 -0.01 0.02 -0.10 -0.04 -0.00 -0.01 -0.02 0.03 0.05 0.03 0.02 -0.04 -0.03 0.03 0.02 0.03 0.02 -0.02 -0.04 -0.01 0.01 0.08 -0.13 -0.07 -0.07 0.13 0.14 -0.13 0.12 0.15 0.15 -0.14 -0.12 0.01 -0.00 0.01 -0.00 0.00 0.02 -0.05 0.05 0.08 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.02 0.02 0.04 -0.00 -0.05 0.05 0.04 -0.03 0.05 0.03 0.28 -0.35 -0.26 -0.13 0.19 0.20 0.36 -0.37 -0.34 0.00 -0.02 0.02 -0.01 -0.00 0.03 -0.03 -0.03 0.03 -0.03 -0.00 0.02 0.03 0.02 -0.04 0.12 0.02 0.01 -0.07 0.01 -0.07 -0.11 -0.01 -0.11 0.04 0.08 0.00 0.03 -0.06 0.11 0.01 -0.09 -0.02 0.01 0.16 -0.01 0.02 0.13 -0.05 0.05 0.08 0.02 -0.01 0.11 0.07 0.03 -0.03 -0.03 -0.17 -0.02 0.14 -0.00 -0.03 -0.05 -0.00 -0.10 0.06 0.16 0.04 -0.03 0.00 -0.12 0.06 0.10 0.06 0.10 -0.06 -0.01 -0.05 0.01 -0.03 -0.00 -0.01 -0.05 0.13 0.03 0.02 -0.09 0.10 -0.01 -0.05 -0.05 -0.13 0.07 0.00 0.19 -0.08 -0.10 -0.07 0.11 0.07 -0.11 -0.05 0.11 -0.13 -0.10 -0.08 -0.13 0.03 0.22 -0.00 -0.10 0.23 0.11 0.15 0.07 0.02 -0.16 0.10 -0.04 -0.14 0.17 0.16 -0.18 0.20 0.09 -0.18 -0.09 -0.16 0.13 -0.02 0.15 0.22 -0.03 0.03 -0.06 -0.03 0.07 -0.12 -0.03 -0.07 -0.02 -0.01 -0.01 -0.06 -0.02 0.09 -0.05 -0.01 -0.05 0.20 0.04 -0.02 0.07 -0.10 0.01 -0.08 -0.02 -0.07 0.00 -0.01 -0.01 0.03 0.13 0.03 -0.11 0.06 -0.01 -0.01 -0.11 -0.07 -0.07 0.06 0.07 -0.07 -0.02 -0.11 0.09 0.16 -0.01 0.17 0.05 0.01 0.02 0.01 0.03 -0.01 0.09 -0.03 0.18 -0.03 -0.03 0.07 -0.07 -0.00 0.05 0.05 0.08 -0.06 0.03 -0.02 0.09 -0.04 -0.01 0.03 0.01 -0.02 -0.01 -0.05 -0.02 0.04 -0.23 -0.10 -0.10 0.14 0.27 -0.18 0.33 0.06 0.23 -0.05 -0.04 0.12 -0.07 0.01 0.11 -0.15 -0.14 0.17 -0.18 -0.09 0.17 0.06 0.10 -0.10 -0.27 -0.11 -0.05 0.00 0.00 0.02 0.01 -0.03 -0.00 -0.04 -0.10 -0.01 -0.01 0.02 0.09 0.01 -0.11 0.02 -0.06 0.08 0.01 0.00 0.11 -0.07 -0.08 0.12 0.13 -0.08 -0.03 -0.03 0.03 -0.02 -0.05 0.10 0.04 -0.07 -0.07 0.02 -0.03 0.04 -0.03 -0.00 0.05 -0.05 -0.03 0.07 -0.06 -0.09 -0.04 0.04 -0.01 0.07 0.00 0.01 0.05 0.03 -0.00 -0.08 0.08 0.05 -0.02 -0.04 0.05 -0.05 -0.00 0.05 0.04 0.04 -0.06 0.02 0.14 -0.13 -0.10 -0.06 0.08 0.08 -0.11 -0.08 0.11 -0.12 -0.12 0.12 -0.08 -0.05 0.19 -0.28 -0.18 0.02 -0.08 -0.12 -0.01 -0.06 0.11 -0.04 0.01 0.11 -0.15 -0.15 0.15 -0.19 -0.07 0.17 0.03 0.04 -0.07 0.50 0.23 0.08 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.03 0.00 -0.06 0.03 0.00 -0.00 0.00 0.03 0.02 -0.03 0.05 0.02 -0.03 -0.02 0.01 -0.03 -0.04 0.02 -0.00 0.03 0.05 -0.01 -0.06 -0.02 -0.01 0.01 -0.07 0.01 0.03 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.02 0.02 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.04 -0.01 -0.08 0.05 -0.01 -0.09 0.06 0.00 -0.11 -0.01 -0.01 -0.04 -0.06 0.02 -0.00 -0.05 0.10 0.03 0.01 0.03 0.06 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.00 -0.02 -0.00 -0.00 0.02 0.93 0.03 -0.21 -0.01 -0.00 0.01 -0.07 -0.07 -0.01 -0.06 0.03 0.02 -0.06 -0.13 -0.08 -0.04 0.17 -0.05 0.04 0.00 -0.08 0.09 -0.06 0.14 0.01 0.14 0.11 0.02 -0.04 -0.05 -0.04 0.00 0.05 0.01 -0.06 0.00 0.05 -0.08 0.07 0.05 -0.01 0.06 0.09 0.07 -0.00 0.06 -0.07 -0.07 0.02 0.10 -0.08 0.02 -0.00 0.05 -0.02 -0.02 -0.01 -0.10 0.04 0.04 0.03 0.02 0.01 -0.01 0.00 -0.05 -0.04 0.04 0.03 0.08 -0.07 0.17 -0.01 0.03 -0.09 -0.00 0.04 -0.07 -0.23 0.10 0.15 0.11 -0.06 0.01 0.21 -0.17 -0.13 0.19 -0.02 -0.20 0.02 0.04 0.01 0.00 0.04 -0.00 0.06 -0.00 -0.07 0.05 -0.01 -0.08 -0.02 0.04 0.03 0.43 -0.37 -0.30 0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 -0.00 -0.03 0.00 -0.04 0.02 0.03 0.03 0.00 0.04 -0.00 -0.00 -0.00 -0.10 0.01 -0.10 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.03 -0.03 -0.01 -0.01 0.01 -0.10 -0.22 -0.22 -0.23 0.20 -0.08 -0.02 0.03 0.03 0.23 -0.22 0.10 0.10 0.23 0.23 0.11 -0.01 0.10 -0.00 -0.04 0.01 0.02 0.01 -0.03 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.03 0.05 -0.07 -0.07 0.04 -0.08 -0.05 -0.18 -0.09 -0.25 -0.23 0.06 -0.20 0.26 -0.05 0.19 0.22 0.10 0.24 -0.16 -0.01 -0.19 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.13 -0.09 0.01 -0.17 -0.05 -0.00 0.02 0.04 0.03 0.01 -0.06 -0.00 0.05 0.02 0.07 -0.02 0.06 -0.03 0.24 -0.04 -0.07 -0.06 -0.12 0.03 -0.02 0.02 0.01 0.04 -0.09 -0.06 -0.03 0.02 -0.04 0.11 -0.03 0.09 0.15 0.11 -0.00 -0.09 0.13 0.12 0.05 0.17 -0.13 0.07 -0.03 0.00 -0.06 0.03 -0.08 0.01 -0.13 -0.14 0.07 -0.05 0.09 -0.06 0.03 0.00 0.01 0.12 0.01 -0.03 0.10 -0.05 -0.03 0.00 0.08 -0.02 0.00 0.03 0.04 -0.03 -0.02 0.06 0.02 0.14 -0.12 0.27 0.30 -0.10 0.45 0.13 -0.04 0.03 0.03 -0.10 0.05 0.01 -0.01 -0.16 0.11 -0.06 -0.11 0.09 -0.06 0.11 -0.01 -0.07 0.16 0.11 0.02 -0.01 0.01 0.01 0.02 0.01 0.02 -0.11 -0.03 -0.05 -0.13 -0.02 -0.05 0.09 -0.05 -0.09 0.08 -0.05 0.09 0.08 0.10 0.03 -0.06 -0.03 -0.14 0.06 0.01 0.01 0.00 0.02 -0.05 0.15 0.05 0.10 -0.05 0.01 0.01 -0.07 0.01 0.05 -0.04 0.01 -0.11 0.08 0.07 -0.03 0.04 -0.02 -0.03 0.04 -0.12 0.13 0.08 0.08 0.06 -0.07 -0.11 -0.12 -0.03 -0.04 0.05 0.02 0.15 0.10 -0.13 -0.10 0.14 -0.01 0.12 -0.17 -0.03 0.08 0.12 -0.10 -0.15 -0.07 -0.06 0.01 0.03 -0.05 0.03 -0.09 0.06 0.16 -0.25 0.20 0.14 0.03 -0.10 -0.06 0.09 -0.05 0.02 -0.19 0.05 0.15 -0.16 0.12 0.22 0.06 -0.13 -0.12 0.32 -0.20 -0.13 -0.02 -0.00 -0.02 0.04 0.03 0.02 -0.03 0.01 0.06 -0.03 -0.07 0.04 -0.05 -0.02 -0.07 0.00 0.10 -0.06 0.10 0.20 0.09 -0.01 0.01 -0.02 -0.01 0.02 -0.20 -0.06 0.04 0.08 0.06 -0.08 -0.05 0.09 -0.02 -0.08 0.04 0.05 -0.08 -0.09 -0.12 -0.04 0.01 0.10 0.09 -0.06 -0.15 0.15 0.05 -0.07 0.11 -0.09 -0.04 0.00 0.10 -0.07 -0.02 0.14 -0.02 0.02 -0.01 0.03 -0.09 -0.08 0.07 0.07 0.09 0.19 0.11 -0.32 -0.02 0.24 0.07 -0.12 -0.09 -0.07 -0.09 0.02 0.06 0.01 -0.11 -0.12 -0.04 -0.00 -0.19 -0.04 0.26 -0.01 -0.00 0.10 -0.08 0.04 0.06 0.19 -0.10 -0.14 0.13 -0.01 -0.15 -0.13 0.06 0.05 0.28 0.10 0.05 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.01 0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.07 -0.07 0.07 0.01 -0.00 -0.01 0.02 0.05 -0.01 -0.03 -0.01 -0.00 0.04 0.01 0.00 -0.00 -0.04 0.03 0.05 0.03 -0.04 0.04 0.02 -0.08 0.00 -0.00 0.03 -0.08 -0.05 0.11 -0.10 -0.07 0.07 0.04 0.04 -0.04 0.00 0.02 0.01 -0.02 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.05 -0.01 -0.02 -0.01 -0.02 0.03 -0.06 0.02 0.31 0.22 -0.35 0.30 0.21 -0.32 0.13 0.06 -0.12 0.12 0.03 -0.12 0.38 0.24 -0.37 0.02 0.01 0.00 -0.06 -0.01 -0.04 -0.09 -0.11 0.03 -0.05 -0.03 -0.03 0.01 -0.02 -0.01 0.01 0.02 0.02 0.02 0.01 -0.08 -0.02 -0.03 -0.02 0.08 0.04 -0.03 -0.03 -0.04 0.10 0.00 -0.01 -0.01 -0.02 0.03 0.02 -0.03 -0.01 0.04 0.14 0.24 -0.08 -0.06 -0.00 -0.01 0.21 0.10 0.02 0.03 -0.12 0.12 -0.02 0.03 -0.05 0.04 0.03 0.00 -0.00 -0.03 0.10 -0.02 0.03 -0.04 0.04 0.02 0.02 0.05 -0.02 -0.04 -0.02 -0.02 -0.02 0.06 0.01 -0.06 -0.03 0.04 0.02 -0.00 0.04 0.01 0.17 0.27 -0.06 -0.04 0.05 -0.03 0.18 -0.10 0.14 -0.17 -0.11 0.15 -0.14 -0.13 0.15 -0.27 -0.07 0.26 -0.24 -0.09 0.26 -0.21 -0.18 0.23 -0.06 -0.09 -0.03 0.00 0.00 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.06 0.03 0.04 -0.07 -0.06 -0.04 0.01 -0.00 -0.02 0.03 0.06 0.03 0.13 -0.16 -0.14 -0.02 -0.01 0.03 -0.06 0.03 0.08 -0.01 0.00 0.01 0.19 0.02 -0.12 -0.06 0.02 0.08 -0.05 0.06 0.08 0.07 -0.12 -0.10 0.04 -0.05 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.12 0.14 0.12 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.02 0.17 -0.13 0.01 0.16 -0.04 -0.03 0.08 0.01 -0.03 0.03 -0.29 0.27 0.31 -0.18 0.19 0.23 0.13 -0.20 -0.22 -0.05 -0.03 0.04 -0.04 -0.03 0.04 -0.07 -0.03 0.08 -0.07 -0.03 0.07 -0.07 -0.04 0.07 0.29 0.23 0.06 0.01 0.00 0.01 0.04 0.05 -0.00 0.05 0.09 -0.07 -0.03 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.01 -0.12 0.01 0.02 0.01 -0.07 0.05 0.05 0.09 -0.04 0.32 -0.04 0.01 0.05 -0.04 -0.08 0.03 0.10 0.00 -0.04 -0.03 -0.07 -0.01 -0.00 -0.04 -0.02 -0.07 0.00 0.03 -0.04 0.01 0.02 0.05 0.03 -0.04 -0.02 -0.02 -0.14 0.05 -0.04 -0.05 0.02 0.02 0.04 -0.05 -0.07 -0.08 0.05 0.10 -0.03 -0.01 -0.01 0.09 -0.05 0.01 0.07 -0.05 -0.01 0.07 0.00 0.01 0.03 0.04 -0.18 -0.10 0.05 -0.13 -0.08 -0.11 0.03 0.03 -0.13 -0.01 0.10 -0.18 -0.09 0.04 -0.26 -0.18 0.30 -0.25 -0.35 0.22 -0.17 -0.06 0.30 0.14 0.03 -0.00 -0.01 -0.00 -0.00 -0.05 -0.04 0.01 0.01 -0.01 0.00 -0.08 0.10 0.03 -0.08 -0.09 -0.01 0.01 -0.08 0.02 -0.04 -0.12 -0.03 -0.07 0.08 0.08 0.02 -0.02 -0.02 -0.07 -0.01 0.06 0.03 0.05 -0.03 0.25 0.05 -0.13 0.05 0.04 -0.05 0.05 0.01 -0.02 0.01 0.07 0.03 0.01 0.06 0.03 -0.06 0.00 0.00 0.01 0.00 0.05 0.05 -0.06 -0.04 -0.04 0.02 -0.03 0.03 0.02 0.04 -0.01 -0.06 0.02 -0.12 -0.19 0.24 0.15 0.02 -0.00 -0.20 0.09 0.31 0.11 0.07 0.06 0.20 -0.09 -0.16 0.19 -0.09 -0.17 0.07 0.07 0.04 0.02 0.01 -0.06 0.07 0.02 -0.03 0.10 0.16 -0.14 0.13 0.16 -0.11 0.14 0.03 -0.13 0.29 0.28 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.07 0.03 0.01 0.00 0.02 -0.02 -0.04 0.00 -0.02 -0.08 0.08 0.06 0.06 0.01 -0.01 -0.01 0.02 -0.10 0.24 -0.01 0.02 0.05 0.14 0.09 -0.14 -0.10 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.07 -0.00 0.01 -0.04 -0.02 0.05 -0.00 0.00 0.01 -0.05 0.04 -0.02 0.01 -0.00 0.02 -0.06 -0.06 0.07 0.15 0.04 -0.09 -0.17 0.00 0.02 0.10 -0.04 -0.20 -0.23 -0.00 0.09 0.01 0.00 -0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.08 -0.03 0.04 -0.01 -0.02 0.00 0.22 0.24 -0.26 0.31 0.20 -0.29 0.34 0.16 -0.28 -0.06 0.10 0.06 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.04 -0.01 -0.03 -0.03 -0.10 -0.01 -0.02 0.08 0.09 -0.08 0.06 0.01 -0.12 0.04 -0.14 -0.00 -0.02 -0.00 -0.03 0.04 0.09 0.02 0.01 -0.08 0.07 0.04 -0.07 0.14 -0.01 0.08 0.01 0.02 -0.02 0.04 -0.02 0.00 0.01 0.01 -0.02 0.03 -0.03 -0.02 0.02 -0.02 0.04 -0.04 -0.03 -0.01 -0.02 0.03 0.02 0.04 -0.02 0.03 -0.03 -0.03 -0.04 -0.04 0.01 0.04 -0.18 0.03 0.02 0.06 -0.03 0.15 -0.08 -0.03 0.24 0.45 -0.10 -0.25 0.00 0.08 0.04 -0.12 0.18 0.18 -0.12 0.12 0.13 0.00 -0.02 0.05 -0.04 -0.01 -0.00 0.17 0.01 -0.15 0.16 0.01 -0.18 0.15 0.12 -0.15 0.07 -0.35 -0.14 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.03 -0.03 0.03 -0.06 0.04 0.05 0.02 0.00 -0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.00 0.07 -0.06 -0.05 0.01 -0.01 -0.03 0.07 -0.07 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.06 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.04 -0.04 0.01 0.02 0.00 -0.06 0.01 0.02 -0.04 -0.11 0.04 0.07 0.10 -0.08 -0.09 -0.29 0.39 0.35 -0.39 0.44 0.43 0.02 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.02 -0.01 0.02 -0.01 0.08 0.03 0.03 0.00 0.03 -0.14 -0.13 0.02 0.11 0.03 -0.00 0.01 0.02 0.00 0.00 -0.02 -0.04 -0.13 -0.03 0.01 0.05 0.02 0.08 -0.12 -0.17 -0.02 -0.04 0.12 0.02 0.04 0.01 0.01 -0.01 0.01 0.01 -0.04 0.00 -0.03 -0.08 0.12 -0.19 0.21 0.01 0.23 -0.08 0.09 -0.15 0.08 0.05 0.08 0.03 -0.02 0.03 -0.02 -0.02 -0.04 0.03 0.04 -0.06 0.06 -0.04 0.04 -0.03 -0.03 -0.06 -0.01 0.04 0.01 0.18 -0.12 -0.06 -0.17 -0.02 0.01 0.18 -0.09 -0.25 -0.18 -0.05 0.04 0.13 0.25 -0.10 0.40 0.10 0.01 0.06 -0.21 -0.15 0.09 0.03 -0.04 -0.06 -0.03 0.00 0.08 -0.09 -0.04 -0.04 -0.14 0.01 -0.04 0.02 0.03 -0.03 0.12 0.06 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 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.03 -0.05 -0.05 -0.03 0.04 0.00 0.00 -0.00 0.05 0.03 -0.05 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.29 -0.20 0.34 0.31 0.21 -0.31 -0.32 -0.20 0.34 0.33 0.19 -0.33 0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.02 0.02 -0.00 0.06 -0.02 -0.02 -0.01 0.05 -0.00 -0.01 -0.03 -0.05 -0.13 0.09 0.00 -0.02 -0.14 0.12 0.04 0.02 -0.00 -0.12 0.14 0.05 0.09 -0.09 -0.03 -0.01 0.06 -0.00 0.00 0.00 -0.05 0.09 -0.04 0.04 -0.06 0.01 -0.07 0.06 0.01 0.07 -0.03 0.02 -0.02 0.06 -0.01 0.02 -0.01 -0.01 -0.04 -0.01 -0.03 0.01 0.07 -0.06 0.05 -0.04 -0.05 -0.06 -0.04 0.02 0.03 0.03 -0.24 0.16 0.33 -0.00 -0.38 0.03 0.13 -0.12 -0.23 0.15 0.18 -0.15 0.18 0.25 -0.13 -0.01 0.00 0.13 -0.01 -0.06 -0.03 -0.09 0.15 -0.13 -0.10 0.06 0.12 -0.12 -0.07 0.04 -0.09 -0.09 0.09 0.10 -0.13 -0.01 0.16 0.05 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.04 0.05 0.05 0.04 -0.04 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.07 -0.09 -0.11 0.04 -0.03 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 0.01 0.02 0.01 -0.00 -0.01 -0.02 0.04 -0.01 0.02 0.00 -0.00 -0.04 0.02 0.04 0.00 0.01 0.01 -0.54 0.58 0.49 -0.10 0.15 0.16 0.02 -0.10 -0.07 0.02 0.02 -0.04 0.03 0.03 -0.02 -0.03 0.03 0.02 0.00 0.03 0.01 -0.02 -0.03 0.04 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 0.02 -0.01 -0.04 -0.01 0.00 0.00 -0.05 -0.04 0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.02 0.02 -0.01 0.01 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 0.06 0.03 -0.08 0.07 0.04 -0.06 0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 0.01 0.01 -0.07 -0.03 0.07 -0.02 0.04 -0.00 0.00 0.00 0.01 -0.02 0.01 0.03 0.02 0.00 -0.00 -0.02 0.00 -0.02 -0.00 0.02 0.03 -0.02 -0.04 -0.02 -0.34 -0.25 0.39 -0.36 -0.25 0.35 0.03 0.04 -0.05 0.01 0.00 0.02 0.35 0.23 -0.36 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.03 0.06 -0.07 -0.08 0.01 -0.01 -0.01 -0.06 0.07 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.17 -0.17 -0.14 -0.38 0.44 0.40 0.34 -0.37 -0.37 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.08 0.11 -0.01 -0.02 0.02 0.09 0.04 0.03 -0.04 -0.01 -0.03 0.02 0.03 -0.09 -0.07 0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.07 0.02 -0.03 0.04 -0.02 0.06 -0.07 -0.02 -0.06 -0.01 -0.05 0.05 -0.03 -0.01 0.03 0.02 0.01 -0.01 0.01 0.02 -0.02 0.01 0.02 -0.03 -0.01 -0.00 0.04 0.00 -0.00 -0.01 -0.24 0.21 0.34 0.48 0.00 -0.28 -0.19 0.20 0.21 0.12 0.18 0.05 -0.05 -0.12 -0.16 0.04 -0.03 0.08 -0.16 -0.15 -0.03 0.11 0.10 -0.14 -0.08 -0.05 0.09 -0.11 -0.06 0.10 0.12 0.10 -0.11 -0.03 -0.02 0.01 0.01 0.07 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 -0.02 -0.03 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.01 -0.05 -0.03 0.07 0.05 0.04 -0.06 -0.00 -0.01 0.01 0.06 0.03 -0.06 -0.05 -0.03 0.05 -0.01 -0.02 0.01 0.06 -0.06 -0.09 -0.12 -0.00 0.07 0.05 -0.05 -0.06 -0.03 -0.04 -0.01 0.02 0.03 0.03 -0.01 0.01 -0.02 0.04 0.04 0.01 0.27 0.21 -0.32 -0.33 -0.22 0.31 -0.32 -0.21 0.34 0.26 0.17 -0.27 0.05 0.03 -0.07 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.04 0.01 -0.02 -0.00 -0.00 0.00 -0.05 -0.03 0.05 -0.06 -0.04 0.06 0.06 0.06 -0.06 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.12 -0.11 0.13 -0.19 -0.15 0.20 0.29 0.17 -0.31 0.35 0.21 -0.34 -0.38 -0.20 0.39 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.20 -0.20 -0.26 0.28 -0.17 0.19 -0.00 -0.00 0.00 0.04 -0.00 -0.01 -0.00 -0.01 -0.03 -0.12 0.35 0.12 -0.01 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.02 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.12 -0.15 -0.37 0.36 -0.12 0.15 -0.11 -0.09 0.10 -0.04 -0.06 0.05 -0.03 0.42 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.03 -0.01 -0.05 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.03 -0.01 0.05 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.07 0.04 -0.05 0.05 0.04 0.07 -0.00 0.00 -0.00 0.16 -0.03 0.14 -0.13 -0.04 -0.15 0.03 -0.11 -0.03 0.03 0.03 -0.09 -0.00 0.01 -0.01 -0.04 0.03 0.03 -0.05 0.02 0.05 -0.06 -0.02 -0.03 -0.00 -0.01 0.03 -0.04 -0.03 -0.01 -0.31 0.29 -0.05 0.05 0.26 0.27 0.22 0.27 0.34 -0.36 0.27 -0.22 0.03 -0.12 -0.05 0.00 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.04 -0.04 -0.09 -0.03 -0.03 0.08 0.18 -0.06 -0.06 0.03 0.05 -0.02 -0.01 0.04 0.04 -0.13 0.01 -0.04 0.01 -0.06 -0.01 -0.01 0.04 -0.02 0.04 -0.04 0.01 -0.05 0.02 0.02 -0.01 0.03 0.03 -0.01 -0.02 0.01 -0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.02 0.00 -0.02 0.02 -0.03 -0.00 -0.15 0.04 0.49 0.05 -0.02 0.19 -0.02 -0.09 0.18 0.46 -0.08 -0.29 0.19 0.12 0.16 -0.02 0.09 -0.10 0.22 0.13 0.06 -0.10 0.05 -0.00 -0.02 0.09 0.12 0.03 0.13 0.09 -0.07 0.08 -0.04 0.04 -0.04 0.02 -0.01 0.13 0.06 -0.02 0.00 -0.02 0.03 0.04 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.05 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.04 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.06 0.09 -0.14 0.10 -0.05 0.13 0.18 -0.06 0.22 -0.06 0.09 -0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.08 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 0.14 -0.02 -0.00 0.09 0.00 -0.05 0.05 0.15 -0.05 -0.11 -0.47 -0.14 -0.33 -0.05 -0.30 0.32 -0.34 -0.05 -0.27 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.00 0.02 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.01 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.09 0.02 0.01 0.01 -0.00 -0.01 0.03 -0.02 -0.03 0.07 -0.02 0.02 0.05 -0.05 0.02 0.04 0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.09 -0.06 -0.05 0.09 0.00 0.00 0.00 -0.00 -0.06 0.07 -0.02 -0.03 -0.03 -0.05 0.06 -0.02 0.05 -0.04 -0.01 -0.07 -0.02 -0.00 -0.13 0.14 0.01 -0.22 -0.20 0.01 0.10 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.03 -0.01 -0.01 0.18 -0.31 -0.05 -0.05 0.40 0.27 -0.04 0.31 0.16 0.06 -0.13 -0.04 0.37 -0.01 0.37 -0.00 0.06 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.05 0.01 0.01 -0.01 -0.02 0.04 -0.01 -0.01 0.18 -0.03 -0.04 0.00 -0.00 -0.00 -0.07 0.05 -0.00 -0.13 0.01 -0.02 -0.01 0.12 0.05 -0.07 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.07 -0.01 -0.05 0.06 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.07 -0.06 0.03 0.03 0.04 0.10 0.01 0.08 0.09 0.00 0.17 -0.27 0.01 0.38 0.29 0.02 -0.11 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.01 0.32 -0.38 -0.00 -0.06 0.13 0.04 -0.02 0.01 0.01 0.15 -0.28 -0.03 0.25 0.03 0.26 0.00 -0.11 -0.06 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.16 0.04 -0.02 -0.03 -0.07 -0.01 0.07 -0.01 -0.09 -0.13 0.08 0.08 0.10 -0.02 0.02 -0.01 0.00 0.05 0.11 -0.04 0.01 -0.02 -0.01 0.04 -0.17 0.04 -0.00 -0.01 0.02 0.03 0.02 0.00 -0.03 0.01 -0.04 -0.02 -0.07 0.05 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.15 -0.03 -0.32 0.00 0.27 0.25 -0.26 -0.15 0.16 -0.26 -0.25 -0.18 -0.13 -0.07 0.07 0.09 -0.03 -0.28 -0.20 -0.05 0.01 -0.01 -0.01 0.01 0.03 0.02 -0.00 0.05 0.03 -0.02 0.03 -0.00 0.02 -0.00 0.02 -0.03 -0.35 -0.19 0.01 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.05 0.02 -0.01 -0.01 -0.02 0.02 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.06 0.01 -0.02 0.04 -0.06 -0.04 -0.06 0.02 -0.06 -0.02 -0.03 0.04 0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.10 -0.06 -0.00 0.00 -0.04 0.04 0.00 -0.06 -0.04 -0.01 0.01 0.05 0.08 -0.03 -0.27 -0.50 0.31 0.58 0.31 0.20 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.16 -0.08 0.01 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.11 -0.06 0.01 0.02 0.05 0.07 -0.04 -0.01 -0.05 -0.09 0.04 0.08 0.10 0.01 -0.01 -0.00 -0.00 0.03 0.08 -0.02 -0.04 0.11 0.03 -0.03 0.13 -0.04 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.06 -0.01 -0.05 0.01 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.03 -0.03 0.01 -0.01 -0.03 -0.02 -0.01 0.01 0.00 -0.01 -0.32 0.19 -0.25 0.01 0.22 0.16 -0.19 -0.06 0.06 -0.15 -0.15 -0.18 -0.06 -0.09 -0.13 -0.24 0.18 0.09 0.01 0.06 0.12 -0.11 0.02 -0.01 -0.09 -0.09 0.02 -0.10 -0.03 0.05 -0.11 -0.01 -0.02 0.01 -0.01 0.02 0.50 0.23 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 -0.00 0.04 0.03 -0.01 -0.00 -0.01 0.14 -0.15 -0.04 -0.14 0.13 0.03 -0.04 -0.02 0.05 -0.02 -0.01 -0.01 0.09 -0.02 0.02 -0.07 0.20 0.06 0.06 -0.06 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.02 0.00 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.05 -0.05 0.02 -0.01 -0.06 -0.04 -0.01 0.02 0.00 -0.28 0.46 -0.05 0.01 0.00 -0.17 0.16 0.06 -0.26 -0.17 0.03 0.10 -0.04 0.02 0.03 0.07 0.24 -0.11 -0.10 -0.03 -0.05 0.20 -0.19 0.04 -0.04 -0.17 -0.15 0.03 -0.17 -0.05 0.12 -0.23 -0.02 -0.05 0.02 -0.04 -0.01 -0.20 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.05 -0.03 -0.03 0.03 -0.01 0.05 0.00 0.05 -0.01 0.01 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 0.01 -0.00 -0.00 -0.00 -0.00 -0.14 0.16 -0.02 -0.02 -0.11 -0.08 -0.05 -0.44 -0.32 -0.26 0.33 -0.05 0.47 0.02 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 -0.01 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 -0.01 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 0.03 -0.04 0.01 -0.00 -0.05 -0.04 0.00 0.00 -0.00 0.01 0.04 0.03 -0.03 0.05 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.02 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.32 -0.37 0.04 -0.03 -0.41 -0.32 0.04 0.33 0.25 -0.33 0.43 -0.06 0.03 0.01 0.03 0.00 -0.00 0.00 0.01 0.00 0.00 0.06 0.07 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.06 0.08 -0.01 -0.00 -0.08 -0.00 -0.05 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.04 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.03 0.07 -0.05 0.05 0.01 0.03 -0.07 -0.09 0.03 -0.04 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.14 -0.15 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.08 0.04 -0.09 0.01 0.06 0.07 -0.08 -0.03 -0.02 -0.08 -0.05 0.68 0.43 0.23 0.18 0.27 -0.13 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.10 0.04 -0.00 0.00 -0.00 -0.05 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 -0.06 0.01 -0.06 0.04 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.01 -0.03 -0.02 -0.06 0.05 0.06 0.07 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.15 0.08 0.05 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.06 0.06 0.04 -0.03 0.00 0.00 0.02 -0.01 -0.02 -0.02 -0.02 -0.00 0.47 0.24 0.21 -0.23 -0.39 0.19 -0.50 -0.20 -0.25 0.01 -0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.04 -0.02 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.09 -0.00 0.05 -0.10 -0.09 -0.08 -0.07 -0.01 0.02 -0.01 0.00 0.04 0.05 0.04 -0.01 0.01 -0.01 -0.03 0.04 -0.01 0.00 -0.02 0.03 -0.03 -0.05 0.03 0.07 0.03 0.03 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.45 0.24 0.62 -0.20 0.02 0.03 0.14 -0.06 -0.10 -0.17 -0.10 0.02 -0.19 -0.14 -0.05 0.06 0.14 -0.10 0.19 0.11 0.06 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.14 -0.05 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.07 0.00 0.05 0.04 0.03 0.07 -0.01 -0.00 -0.07 0.04 -0.06 -0.06 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.13 0.04 -0.01 -0.02 0.02 -0.02 -0.03 0.01 0.05 0.02 0.02 0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 0.01 0.02 0.04 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.36 -0.48 0.04 0.01 0.02 -0.01 -0.05 0.03 0.08 -0.05 -0.07 -0.09 -0.07 -0.02 0.02 0.07 -0.06 0.09 0.06 0.02 0.01 -0.02 0.00 0.00 0.01 0.02 -0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.01 0.00 0.01 0.02 0.68 0.25 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.11 0.02 -0.03 0.03 -0.07 -0.04 0.13 -0.17 0.27 -0.15 0.13 0.05 0.02 0.04 0.02 0.00 -0.11 -0.07 -0.01 0.00 0.00 -0.23 -0.08 -0.11 0.03 0.18 -0.17 0.05 0.17 -0.14 -0.17 -0.03 -0.12 0.03 -0.04 0.01 0.00 -0.02 -0.00 0.20 -0.10 0.29 -0.02 0.03 0.00 0.02 0.02 0.03 -0.01 -0.00 -0.01 -0.25 0.23 0.24 -0.11 0.02 0.05 0.08 -0.06 -0.04 -0.07 -0.08 -0.02 0.14 0.09 0.02 -0.14 -0.13 0.02 -0.18 -0.03 -0.13 0.01 -0.01 0.00 0.04 0.19 0.12 -0.02 0.08 0.03 -0.09 0.17 0.01 0.02 0.00 0.02 0.00 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.11 0.02 0.01 -0.02 0.00 0.02 -0.06 0.04 0.13 -0.10 -0.06 -0.01 -0.01 -0.00 0.19 0.10 0.24 0.00 -0.01 0.00 -0.07 -0.03 -0.02 0.02 0.04 -0.02 0.04 0.07 -0.03 -0.06 -0.02 -0.03 -0.12 0.12 -0.04 -0.03 -0.08 -0.09 0.02 -0.03 0.05 -0.01 -0.15 -0.10 -0.12 0.11 -0.06 0.09 0.00 0.09 0.04 -0.03 -0.03 0.03 0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 -0.01 0.04 -0.01 0.00 0.02 -0.00 -0.02 0.10 0.06 0.03 -0.16 0.17 -0.04 -0.08 -0.36 -0.27 0.05 0.27 0.19 0.28 -0.44 0.03 -0.10 -0.00 -0.10 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 0.03 -0.00 -0.02 -0.01 -0.10 0.16 0.03 -0.02 -0.00 0.05 0.01 -0.09 0.04 0.24 -0.20 -0.04 -0.02 -0.03 -0.03 -0.17 0.13 -0.07 0.00 0.06 -0.02 -0.08 -0.04 -0.02 0.02 0.03 -0.01 0.06 0.08 -0.03 -0.06 -0.02 -0.04 0.02 -0.02 0.01 0.02 0.10 0.08 0.02 -0.03 0.04 0.06 0.06 0.08 0.06 -0.12 -0.01 -0.06 -0.00 -0.06 0.30 -0.33 -0.25 0.10 -0.02 0.01 -0.08 0.02 0.08 0.07 0.06 -0.01 0.05 -0.01 0.01 0.06 0.04 -0.05 0.16 0.09 0.05 0.19 -0.20 0.04 -0.00 -0.06 -0.03 -0.01 -0.39 -0.22 -0.08 0.07 -0.05 0.02 -0.01 0.02 -0.01 -0.25 -0.09 -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 0.04 0.02 -0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.04 -0.01 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.07 0.11 0.00 0.01 -0.10 -0.06 0.01 0.01 -0.01 0.01 -0.04 -0.02 -0.02 0.04 0.00 0.08 0.00 0.08 0.08 -0.06 -0.12 0.01 -0.01 0.04 -0.02 -0.01 0.03 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.05 -0.03 0.01 0.02 -0.01 0.36 -0.41 0.08 0.06 0.46 0.38 -0.02 -0.22 -0.14 -0.13 0.19 -0.02 -0.24 -0.01 -0.24 -0.00 -0.11 -0.04 -0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 0.01 -0.03 0.04 -0.01 -0.03 -0.01 0.16 0.07 -0.02 -0.06 -0.05 0.11 -0.07 -0.06 0.03 -0.08 0.05 0.01 -0.01 0.01 -0.06 0.04 -0.02 0.02 0.01 0.15 -0.06 -0.01 -0.01 -0.00 -0.04 -0.05 0.01 0.02 -0.01 0.03 0.02 0.04 -0.02 0.02 -0.04 0.00 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.00 -0.02 0.00 -0.02 0.28 -0.16 -0.50 0.01 -0.03 0.19 -0.05 -0.07 0.15 0.03 0.06 -0.04 -0.04 -0.02 -0.01 0.05 0.18 -0.11 0.06 0.06 -0.01 -0.17 0.19 -0.03 -0.02 -0.16 -0.13 0.01 0.18 0.11 0.07 -0.09 0.02 0.10 0.01 0.10 -0.02 -0.43 -0.15 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.07 -0.04 0.00 0.04 -0.07 0.05 0.00 0.04 -0.05 0.01 0.00 -0.00 0.05 0.00 -0.07 -0.00 -0.00 0.00 0.01 0.06 -0.03 -0.00 -0.02 0.02 0.04 0.05 -0.01 0.02 0.03 -0.02 -0.01 -0.04 0.03 -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 0.00 0.00 -0.00 0.00 -0.20 0.62 -0.25 -0.19 -0.09 0.34 -0.12 0.03 0.31 -0.28 0.17 0.12 0.03 -0.02 0.03 -0.06 -0.19 0.13 -0.01 -0.04 0.03 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.12 -0.04 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.04 0.03 -0.04 0.03 -0.06 -0.01 0.01 0.00 -0.08 0.03 0.07 0.00 -0.00 -0.00 -0.00 0.07 -0.02 -0.03 -0.05 0.03 0.05 0.04 0.00 0.06 0.05 -0.00 -0.02 -0.04 0.03 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 -0.06 0.25 -0.15 0.38 0.14 -0.34 0.20 -0.22 -0.36 0.39 -0.25 -0.21 0.10 0.01 0.09 -0.06 -0.19 0.15 0.04 -0.02 0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.04 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.11 -0.02 -0.01 0.05 -0.06 0.03 0.12 -0.02 0.11 0.04 -0.01 -0.01 -0.05 0.02 0.03 -0.00 0.01 0.01 0.00 0.07 -0.03 0.08 0.11 -0.04 -0.09 -0.06 -0.01 -0.13 -0.10 -0.01 0.04 0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.05 -0.01 0.06 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.17 0.53 -0.18 0.25 0.07 -0.09 0.12 -0.19 -0.15 0.16 -0.09 -0.08 -0.28 -0.07 -0.21 0.08 0.29 -0.24 -0.14 -0.01 -0.11 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.12 -0.01 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.09 0.06 0.07 -0.07 0.02 0.00 -0.00 0.00 0.05 -0.13 -0.03 -0.05 0.14 0.04 -0.09 -0.01 -0.09 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.19 -0.11 0.10 0.10 0.09 0.16 0.11 0.28 0.28 0.31 -0.31 0.12 0.45 0.01 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 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.06 0.20 -0.08 0.52 0.16 -0.03 -0.46 0.24 0.57 0.23 0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.01 -0.00 0.01 -0.03 0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 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 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.06 -0.52 -0.05 -0.15 -0.16 0.63 -0.25 0.45 0.05 -0.06 -0.04 -0.02 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.05 0.12 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 -0.02 0.02 0.01 -0.02 0.03 -0.04 -0.01 -0.02 0.09 -0.05 0.05 -0.04 -0.07 -0.08 0.03 0.04 -0.01 -0.04 -0.11 -0.10 0.10 -0.10 0.05 -0.03 0.09 0.02 -0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.11 0.06 0.04 0.05 0.08 -0.04 0.10 0.05 0.04 -0.23 0.35 -0.00 -0.01 0.39 0.25 0.02 0.40 0.25 -0.25 0.38 -0.02 -0.03 0.11 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.00 0.01 -0.01 0.01 0.12 0.12 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 -0.13 -0.04 -0.07 0.01 -0.06 0.08 0.03 -0.09 0.12 -0.15 -0.06 -0.07 -0.03 0.02 -0.02 0.01 0.02 0.03 0.12 0.16 -0.06 0.01 0.04 0.03 -0.03 0.03 -0.01 0.01 -0.03 -0.01 -0.05 0.12 -0.02 -0.09 -0.01 -0.02 -0.03 0.10 -0.04 0.07 0.01 -0.01 0.43 0.25 0.15 0.20 0.32 -0.14 0.44 0.23 0.16 0.07 -0.11 -0.00 0.01 -0.11 -0.07 -0.01 -0.13 -0.08 0.08 -0.12 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.15 0.15 -0.28 -0.03 -0.03 0.00 -0.00 0.00 -0.00 -0.07 -0.00 -0.07 -0.00 0.00 -0.01 0.17 -0.00 0.15 0.02 -0.17 0.20 -0.07 0.12 -0.19 -0.20 0.02 -0.20 0.06 -0.03 0.04 0.04 0.04 0.06 0.21 -0.13 0.32 -0.05 -0.03 -0.06 -0.06 0.01 -0.05 0.10 0.01 0.10 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.19 -0.19 0.03 0.25 0.28 -0.06 0.22 0.24 -0.04 -0.04 0.10 0.02 0.02 -0.11 -0.04 -0.04 0.08 0.01 0.01 -0.08 -0.04 -0.14 -0.00 -0.14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.05 0.08 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.20 -0.01 -0.19 -0.00 -0.00 -0.00 -0.04 0.01 -0.04 0.00 0.06 -0.06 0.01 -0.05 0.06 0.05 -0.01 0.05 0.15 -0.08 0.10 0.10 0.11 0.16 -0.05 0.04 -0.09 -0.12 -0.07 -0.16 -0.15 0.04 -0.13 0.25 0.01 0.25 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.05 -0.02 -0.07 -0.09 0.02 -0.05 -0.07 0.02 -0.11 0.25 0.05 0.06 -0.29 -0.13 -0.10 0.21 0.03 0.02 -0.21 -0.10 -0.36 -0.01 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.16 -0.16 0.02 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.25 0.17 0.05 0.19 0.27 -0.11 -0.15 -0.21 0.08 -0.26 -0.19 -0.04 -0.02 0.02 -0.00 -0.01 0.01 -0.00 0.14 0.15 -0.03 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.04 0.01 0.02 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.35 -0.13 -0.19 -0.09 -0.33 0.26 0.31 0.08 0.20 0.02 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.00 0.02 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 0.07 -0.19 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.15 0.27 0.01 -0.03 0.26 0.13 -0.01 -0.01 -0.00 0.03 -0.25 -0.11 0.13 -0.25 -0.02 -0.05 0.13 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.01 0.29 -0.28 0.11 -0.09 -0.29 -0.29 0.10 0.22 0.22 -0.23 0.22 -0.10 -0.03 0.14 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.35 -0.36 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.07 -0.00 0.01 0.05 0.00 -0.06 -0.02 -0.02 0.53 0.60 0.09 -0.01 -0.01 -0.00 -0.06 -0.07 -0.06 0.01 0.01 0.01 0.05 0.02 0.02 0.03 0.03 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.04 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 0.03 -0.00 0.03 0.12 -0.11 -0.04 0.07 0.00 -0.04 -0.03 -0.01 0.04 -0.02 0.00 0.01 -0.07 -0.03 -0.02 -0.01 -0.06 0.05 0.03 0.01 0.02 -0.03 0.07 0.04 0.02 -0.04 0.00 -0.01 0.06 0.02 0.02 -0.03 -0.01 -0.03 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.03 -0.05 -0.07 -0.20 -0.40 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.12 0.27 0.66 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 0.11 -0.15 0.00 0.00 -0.02 -0.02 0.00 0.05 -0.05 0.00 -0.00 -0.06 -0.03 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.43 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 0.04 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.01 -0.04 0.48 0.08 -0.53 -0.22 -0.22 0.15 -0.28 0.53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.80 0.42 0.36 0.01 -0.10 -0.01 -0.12 -0.05 -0.05 -0.03 0.06 -0.11 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.16 0.08 0.07 -0.01 -0.03 -0.02 0.59 0.26 0.22 0.15 -0.32 0.60 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.04 0.03 -0.09 0.85 0.14 0.31 0.12 0.13 -0.08 0.14 -0.29 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 0.02 0.03 0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.10 -0.15 0.09 -0.05 0.06 0.42 -0.24 0.26 -0.21 -0.22 -0.34 -0.19 0.60 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.03 -0.03 -0.03 -0.04 -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 -0.18 -0.18 -0.26 -0.17 0.09 -0.11 0.46 -0.26 0.29 0.30 0.31 0.49 0.04 -0.12 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.03 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.02 -0.03 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.27 0.27 0.39 -0.23 0.13 -0.15 -0.09 0.04 -0.06 0.21 0.21 0.33 -0.18 0.58 0.16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.01 0.01 -0.03 -0.03 -0.04 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 0.02 -0.02 0.00 0.00 0.01 -0.01 0.03 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 0.08 0.00 0.07 -0.00 0.06 -0.07 0.34 0.36 0.50 0.20 -0.12 0.13 0.41 -0.23 0.25 -0.04 -0.04 -0.06 0.09 -0.31 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.04 0.00 0.00 -0.00 0.00 -0.04 0.04 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 0.02 -0.02 0.57 0.02 0.49 -0.02 0.43 -0.46 -0.05 -0.05 -0.07 -0.04 0.03 -0.03 -0.06 0.03 -0.04 0.00 0.00 0.00 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.03 -0.04 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 -0.02 -0.03 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 -0.01 0.01 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.05 -0.05 -0.07 0.66 -0.39 0.42 -0.10 0.06 -0.06 0.18 0.19 0.30 -0.06 0.18 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.05 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 0.49 0.02 0.41 0.02 -0.52 0.56 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.03 -0.65 0.75 -0.01 -0.00 -0.01 -0.00 0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.19 -0.42 0.88 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 15.99491 15.99491 15.99491 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 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 321.05680 0.97537 -0.2205 -0.00548 0.22055 0.97528 0.0138 0.0023 -0.01467 0.99989 asymmetric 1 0.01313 0.01159 0.00754 0.27364 0.24158 0.15708 685042.4 41.08 42.37 45.49 59.95 79.49 89.52 124.42 149.69 212.33 236.45 294.54 299.32 317.79 341.55 366.14 385.18 442.85 468.86 520.53 555.05 576.54 595.75 602.88 656.43 669.18 736.88 776.81 831.72 843.21 901.47 907.97 923.49 968.76 1004.72 1021.16 1044.69 1057.64 1062.17 1090.96 1158.16 1167.16 1206.69 1229.04 1239.93 1305.02 1346.61 1361.92 1388.94 1424.33 1429.23 1452.81 1463.29 1507.96 1531.10 1550.22 1591.48 1601.70 1620.61 1660.92 1690.29 1702.59 1714.79 1742.13 1801.02 1841.65 1871.60 1879.87 1883.13 1907.01 1921.68 1949.19 1955.86 2022.89 2048.74 2060.78 2123.22 2155.50 2169.92 2191.90 2195.81 2325.93 2329.55 2352.37 2362.24 2458.54 2606.16 4385.67 4432.41 4488.49 4505.03 4550.43 4565.57 4580.09 4591.98 4592.32 4602.86 4612.49 4624.08 5405.40 0.260919 0.280578 0.281522 0.210102 -1458.099752 -1458.080093 -1458.079149 -1458.150569 176.065 73.885 150.317 0.000 0.000 0.000 0.889 2.981 43.195 0.889 2.981 34.692 174.288 67.924 72.430 1 0.593 1.984 5.928 2 0.593 1.984 5.866 3 0.594 1.983 5.725 4 0.594 1.981 5.178 5 0.596 1.975 4.620 6 0.597 1.972 4.385 7 0.601 1.959 3.738 8 0.605 1.946 3.377 9 0.617 1.905 2.703 10 0.623 1.886 2.499 11 0.640 1.833 2.090 12 0.641 1.828 2.061 13 0.648 1.809 1.952 14 0.656 1.783 1.822 15 0.665 1.755 1.699 16 0.673 1.732 1.611 17 0.698 1.659 1.374 18 0.710 1.624 1.280 19 0.736 1.551 1.114 20 0.754 1.501 1.016 21 0.767 1.469 0.960 22 0.778 1.440 0.912 23 0.782 1.429 0.895 24 0.814 1.347 0.777 25 0.823 1.327 0.751 26 0.867 1.223 0.628 27 0.895 1.162 0.565 28 0.935 1.079 0.489 29 0.943 1.062 0.474 0.229126e-96 -96.639926 -222.521653 0.236762e+24 23.374312 53.821343 0.122939e+09 8.089690 18.627199 0.100000e+01 0.000000 0.000000 0.226114e+09 8.354327 19.236548 0.851718e+07 6.930296 15.957596 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4176 -0.0463 1.9245 1.9698 -147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195 -14.5983 10.3760 4.2223 -17.0826 1.9871 -1.1195 -20.1182 64.8691 10.4467 0.4758 -15.5647 6.2147 -9.9717 1.0969 -31.8637 -1.4179 -4410.1189 -3384.9902 -1061.0366 -137.5640 109.3587 -89.0514 -176.2142 24.1247 -37.9443 -1355.8025 -889.4807 -714.9827 -21.4632 -9.0911 33.9489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.3606707 4.426E-9 7.57E-6 0.2609189 0.2805778 -1458.0800929 -1458.0791487 -1458.1505691 0.7205647,-3.5129708,2.792406,15.5485259,-2.0323858,1.2423242 C01 [X(C16H13Cl1F1N1O3)] -0.171763 0.2120318 0.7253581 -0.056557 0.0635224 -0.0494131 0.1046117 -0.4178664 0.3305188 -0.1190409 0.4151032 -0.3958573 -1.0532586 0.5905137 0.003566 0.5199313 -0.4748198 0.030039 -0.0384673 0.0532185 -0.1475167 -1.1706683 0.4374467 -0.2437721 0.250531 -1.0884739 0.0014408 -0.3509168 0.0200582 -0.4372249 -1.4669845 -0.3420166 -0.1892405 -0.3633854 -0.4444903 -0.0671527 -0.0133642 -0.0009827 -0.3380479 -0.8528898 -0.1337695 -0.0366115 -0.0932392 -0.3396335 0.0389592 -0.2515716 -0.0759085 -1.0014307 -0.7369043 0.0074893 -0.0684214 0.1605109 -1.5042439 -0.0671863 -0.0630124 -0.2085432 -0.2958708 0.5432229 0.3618648 0.0847808 0.3136551 0.1795095 0.0520602 0.0914711 0.2376835 0.059439 0.5581034 -0.4949658 -0.0080284 -0.4026095 0.2561093 -0.0414565 0.0314296 -0.0563538 0.0942951 1.173156 -0.1535501 0.3357594 -0.2122551 2.3889194 0.1972222 0.4743647 0.168619 0.3427306 -0.0116846 -0.0864151 0.018589 -0.1121458 0.0241278 0.0249306 0.0040016 -0.0328986 0.0383541 -0.1957423 -0.1319951 -0.0806809 -0.1175807 -0.1987042 -0.084793 -0.0895066 -0.0388455 -0.0255318 1.7782992 0.3954627 0.1886337 0.4507964 0.29702 -0.0539196 0.2190907 0.0219475 1.1850882 -0.1304352 0.0408762 -0.0159274 0.1362198 -0.2278163 0.0853983 -0.0765655 0.0593308 -0.1506643 -0.1031285 0.1115908 -0.0626265 -0.0591024 -0.0718126 -0.0453696 -0.0129148 -0.0548971 -0.0749407 -0.0498672 -0.0181025 0.0870998 -0.1777733 0.5581929 -0.5483893 0.2464563 -0.7115123 0.5658549 -0.0511429 -0.0734467 0.0043431 0.0882107 -0.0772682 -0.0756862 -0.1512391 0.0041645 -0.0387084 -0.0413103 -0.0467283 0.0770679 0.0490733 0.011566 -0.0069206 0.0402077 -0.1177055 -0.0011433 -0.0016153 0.1032067 0.017645 -0.0219683 -0.0926268 -0.0555244 0.0291822 -0.0359359 -0.0748105 1.0985025 -0.5982271 -0.0345956 -0.5460039 0.3666469 0.046767 0.03222 0.0791952 0.0579226 -0.0833999 0.0764893 -0.0379354 0.0563816 0.0361099 -0.1187598 -0.014267 -0.1038953 -0.0593424 -0.0747845 -0.0107149 0.1046235 -0.0147711 -0.1176984 -0.0530336 0.0767539 -0.0411287 0.0550996 0.0162684 0.0560089 0.0629119 0.0967105 -0.028648 -0.0193611 0.0568862 -0.0209342 -0.0213142 -0.0296125 0.0007635 0.0115664 0.0384896 0.1206859 0.0360415 0.010301 0.0001268 0.0536061 -0.0678171 -0.0634175 -0.0678527 -0.0440849 0.0263775 -0.028275 -0.0463813 -0.0384883 0.0785928 0.0547946 0.0874276 -0.0074348 0.0839123 -0.0216318 0.0153731 -0.0433322 0.0629055 -0.0059218 0.0367983 -0.0013796 0.1094993 -0.0051578 0.0333941 0.0249467 0.0950384 0.0106088 -0.0367382 0.1751004 -0.0017737 0.0195386 -0.027559 0.1272211 0.010214 0.0180349 0.0174507 0.0870185 0.0749987 0.0270344 -0.0147016 0.0363854 0.0529024 0.0871458 -0.0045899 0.0887255 0.0637293 0.026555 0.023514 0.0512043 0.0055922 0.0990965 0.0488159 0.0583153 0.0357006 0.0628263 0.072737 0.01512 -0.0696855 -0.0070731 0.097926 0.0288901 -0.0567699 0.038283 0.0092029 0.0743543 -0.0431715 -0.0031457 -0.047737 0.0214254 0.0738815 -0.007458 0.0980814 0.0778865 0.0748006 -0.07523 -0.0000019 -0.0682156 -0.0332817 0.078424 0.0049204 0.0898554 0.0454567 0.0508717 -0.0252005 -0.0796395 0.0007352 0.0791996 0.0626435 -0.076748 0.0421322 -0.0260911 -0.0037082 -0.1025811 -0.0653382 -0.0893719 0.0359164 -0.0155089 -0.0648316 -0.0154067 0.0700303 0.3729481 0.0043544 -0.0417762 0.0182869 0.3266695 0.0076243 -0.0076969 0.0102458 0.1840214 222.7429648|6.3337196|226.8974485|15.7267136|-24.3807666|185.3916689 0.000002580 -0.000004914 0.000005481 0.000006529 -0.000004008 0.000000430 -0.000005908 -0.000001707 0.000000972 0.000026911 0.000003259 0.000004901 0.000006862 0.000000489 0.000018521 0.000002913 0.000009251 -0.000002463 0.000007435 -0.000014649 -0.000019663 0.000014509 -0.000000797 -0.000007650 0.000006811 -0.000000744 0.000009218 0.000000439 0.000005348 0.000000710 0.000002951 0.000007562 -0.000010656 -0.000038411 -0.000006720 -0.000018109 0.000008277 -0.000010354 0.000008661 -0.000014775 0.000003731 0.000002984 -0.000010287 0.000013352 -0.000009533 0.000000841 -0.000007855 0.000009548 0.000000752 -0.000002349 0.000001651 -0.000002858 -0.000004251 0.000004124 -0.000007247 0.000012304 -0.000008371 -0.000000381 -0.000001747 0.000001276 -0.000000414 0.000001891 -0.000002742 -0.000003749 -0.000002473 -0.000001146 -0.000001588 0.000003579 0.000006218 -0.000000259 -0.000000009 0.000001960 0.000000448 0.000000613 0.000000588 0.000000127 -0.000000404 0.000001978 0.000000679 0.000001615 -0.000000879 0.000001329 -0.000000319 0.000001261 0.000001472 -0.000001449 0.000000532 -0.000000936 -0.000000795 0.000000266 -0.000001784 -0.000000052 -0.000002112 -0.000000395 -0.000000230 0.000000513 -0.000000036 0.000000812 -0.000001144 -0.000000920 0.000000515 -0.000001107 -0.000001915 0.000001504 0.000003784 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.278;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.2781;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 592 A 570 A 570 913 592 83 83 1933.1872392877 35 35 35 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 -0.0416210133 0.000000 2.963296 0.000000 7.294173 7.598564 0.000000 6.704099 8.160480 4.161949 0.000000 5.100087 6.816563 3.800188 2.248887 0.000000 5.174081 5.550064 2.278224 3.638098 2.802294 0.000000 5.707538 6.412714 2.703740 2.369604 2.442817 1.467498 0.000000 4.024057 4.119524 3.584686 4.589528 3.444576 1.430580 2.510347 0.000000 6.197511 6.412708 1.221964 4.309878 3.456012 1.389277 2.433419 2.478650 0.000000 5.589641 6.087577 4.061025 2.948369 3.456586 2.512581 1.534559 2.889941 3.702718 0.000000 6.206110 6.125936 2.368936 5.674189 4.408422 2.477906 3.808541 2.888231 1.500412 4.948519 0.000000 5.653656 7.028227 3.386451 1.351292 1.204590 2.465382 1.528812 3.364585 3.233654 2.528084 4.489972 0.000000 2.726519 3.635266 4.616304 4.703172 3.199518 2.450380 3.168218 1.395855 3.536443 3.393634 3.826774 3.472703 0.000000 4.531910 3.620908 4.217273 5.789132 4.829754 2.445949 3.533239 1.395723 3.133043 3.606193 3.184780 4.646008 2.416749 0.000000 1.746085 2.372201 5.884522 5.964810 4.475901 3.722078 4.462073 2.412241 4.741202 4.393642 4.762959 4.798077 1.390766 2.785862 0.000000 4.022412 2.354383 5.574219 6.860652 5.757298 3.720795 4.734748 2.415081 4.444641 4.572756 4.254060 5.709966 2.791698 1.390078 2.418228 0.000000 7.396871 6.895500 2.923747 6.777813 5.727606 3.609192 4.853438 4.006898 2.484188 5.913309 1.397712 5.692936 5.077091 3.905170 5.883706 4.896579 0.000000 5.440768 5.613373 3.507101 6.105191 4.387011 3.074603 4.440573 3.038264 2.537681 5.531559 1.398037 4.811321 3.495241 3.465230 4.234438 4.196359 2.417555 0.000000 2.726768 1.345533 6.273477 6.924952 5.603366 4.204573 5.099749 2.774014 5.096644 4.892703 4.927576 5.761926 2.405732 2.397420 1.393613 1.385769 5.793579 4.528847 0.000000 7.852720 7.146204 4.264559 8.042694 6.779496 4.804370 6.136811 4.942359 3.772679 7.159497 2.417543 6.897045 5.851868 4.681102 6.439841 5.382739 1.391878 2.789688 6.219226 0.000000 6.061532 5.941953 4.678192 7.482663 5.690188 4.421702 5.818682 4.207779 3.807149 6.854999 2.416763 6.188644 4.560565 4.338215 4.995739 4.776511 2.787306 1.392280 5.083636 2.414901 0.000000 7.258233 6.703838 4.987461 8.351256 6.765415 5.134226 6.544756 5.026138 4.290638 7.569262 2.792115 7.109153 5.635997 4.868581 6.053506 5.328519 2.413974 2.415194 5.900574 1.395069 1.394537 0.000000 6.778423 7.322068 2.229637 2.527329 3.122786 2.058845 1.091492 3.328505 2.458344 2.149980 3.952119 2.107688 4.179509 4.150982 5.472553 5.456317 4.773689 4.842579 5.998753 6.137321 6.191320 6.742746 0.000000 6.385755 7.054000 4.617194 2.645432 3.833426 3.431208 2.154445 3.959410 4.494294 1.090067 5.848432 2.761991 4.360638 4.685851 5.347942 5.629846 6.781301 6.479616 5.905674 8.077473 7.831711 8.541034 2.441724 0.000000 4.667634 5.357495 4.781203 3.357513 3.443112 2.852224 2.192836 2.745967 4.204302 1.091142 5.266200 2.803454 2.829081 3.510870 3.638410 4.205205 6.344893 5.596489 4.247267 7.485312 6.872118 7.715887 3.073954 1.771779 0.000000 5.986423 5.942103 4.164997 3.923983 4.375265 2.731565 2.161417 2.961796 3.786535 1.091314 4.927126 3.470382 3.757812 3.243149 4.602484 4.207193 5.693515 5.655818 4.786470 6.921952 6.900485 7.452173 2.499047 1.774089 1.769355 0.000000 2.873998 4.516023 4.649474 4.091851 2.354670 2.670936 3.079326 2.149583 3.713371 3.494361 4.161325 2.886673 1.081452 3.395739 2.148867 3.872781 5.517124 3.755516 3.388680 6.338247 4.890388 6.076563 4.115266 4.299608 2.932495 4.131808 0.000000 5.614320 4.499902 3.919133 6.066249 5.358361 2.658308 3.704565 2.146842 3.005245 3.833484 3.069212 5.013306 3.394599 1.082422 3.868257 2.149465 3.447185 3.723270 3.381594 4.299343 4.539210 4.780298 4.050281 4.847801 4.014928 3.244476 4.285414 0.000000 4.857155 2.571815 6.271191 7.818765 6.806436 4.607656 5.620874 3.406942 5.192768 5.376023 4.878771 6.702146 3.873974 2.164745 3.388543 1.082608 5.262814 4.897891 2.130566 5.596669 5.278279 5.603616 6.243931 6.402436 5.071312 4.843337 4.955008 2.504452 0.000000 8.121984 7.534477 2.723999 6.780189 6.078556 3.825493 4.862507 4.431676 2.655396 5.869696 2.144885 5.841086 5.649816 4.264510 6.531564 5.369417 1.083561 3.393927 6.399376 2.157409 3.870396 3.400875 4.561945 6.643620 6.460192 5.543786 6.091547 3.581798 5.666798 0.000000 4.629747 5.314440 3.767082 5.551530 3.613681 2.895272 4.119700 2.753044 2.758704 5.179867 2.153803 4.226519 2.813406 3.526229 3.614984 4.182776 3.399055 1.082437 4.213983 3.872070 2.148593 3.395607 4.705078 6.099647 5.098497 5.484117 2.866047 4.042048 5.045732 4.286715 0.000000 8.850905 7.930326 4.965883 8.917340 7.780231 5.707243 6.987322 5.876519 4.631767 7.967452 3.398834 7.825980 6.856244 5.474273 7.404738 6.132109 2.148205 3.873765 7.067808 1.084080 3.398189 2.153790 6.883100 8.858558 8.356383 7.635272 7.382703 4.948168 6.195859 2.485921 4.956138 0.000000 5.835856 5.910979 5.587293 8.001776 6.029100 5.128324 6.485248 4.754439 4.680941 7.477399 3.397412 6.688895 4.808371 4.950953 5.050148 5.168415 3.871141 2.146971 5.214321 3.398360 1.083976 2.153601 6.968006 8.457867 7.362086 7.602833 5.059726 5.319712 5.684082 4.954030 2.470505 4.295486 0.000000 7.895858 7.208642 6.047088 9.409089 7.759102 6.197156 7.617669 6.001047 5.374672 8.614719 3.876274 8.157224 6.526097 5.756673 6.799314 6.045632 3.396420 3.397094 6.562298 2.153287 2.152456 1.084169 7.826560 9.600913 8.721130 8.476303 6.980235 5.677983 6.204985 4.298422 4.290216 2.481886 2.481366 0.000000 6.882946 8.636759 4.805031 0.969183 2.306511 4.336641 3.211049 5.219527 4.949749 3.811119 6.220386 1.887354 5.133841 6.499555 6.358049 7.510208 7.378341 6.500480 7.439716 8.586544 7.841478 8.791345 3.423717 3.502210 4.053176 4.831208 4.358536 6.857611 8.510331 7.455254 5.849014 9.494159 8.266304 9.822799 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.754,-.9366,-1.3262;-3.2933,-2.7597,.964;2.8428,1.681,.3579;-.0248,4.573,-.4997;-.1831,2.6845,-1.7106;.6352,1.1299,.4727;.3007,2.5437,.6797;-.3801,.1291,.5908;1.9734,.8289,.2517;-.84,2.7652,1.6821;2.3254,-.5785,-.1311;.0069,3.2309,-.654;-1.4377,.0907,-.3195;-.3199,-.8029,1.628;-2.4277,-.8777,-.192;-1.2976,-1.7842,1.7442;3.4049,-1.1837,.5185;1.6753,-1.2524,-1.1692;-2.3455,-1.8129,.838;3.8021,-2.4698,.1639;2.0908,-2.5288,-1.539;3.1447,-3.1448,-.8648;1.2047,3.017,1.0671;-.9538,3.8339,1.8644;-1.7899,2.3704,1.3184;-.6011,2.2704,2.625;-1.4706,.7984,-1.1365;.5025,-.7664,2.3309;-1.2685,-2.5258,2.5324;3.9282,-.6358,1.2931;.8582,-.7759,-1.6955;4.6299,-2.9408,.6816;1.5913,-3.0417,-2.3528;3.4591,-4.1434,-1.1467;-.212,4.9649,-1.3661; 0.2736385 0.2415786 0.1570756 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= 570 RedAO= T EigKep= 1.08D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.30D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.36067069193 -1458.36067069 1 1.453371558499e+03 -7.292398601325e+03 2.447520753860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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. PT211.800S 2023-05-31T23:28:33.000 -101.57064 -24.71120 -19.19287 -19.13808 -19.10593 -14.36768 -10.32702 -10.29173 -10.28865 -10.26181 -10.24508 -10.24311 -10.20966 -10.20784 -10.20735 -10.19906 -10.19057 -10.19007 -10.18951 -10.18941 -10.18791 -10.18780 -9.48509 -7.24997 -7.23986 -7.23932 -1.25242 -1.13557 -1.06146 -1.04703 -0.96972 -0.91345 -0.87419 -0.86214 -0.81104 -0.78232 -0.76955 -0.76294 -0.75947 -0.69584 -0.66591 -0.65917 -0.64782 -0.62420 -0.61270 -0.57787 -0.57207 -0.55563 -0.53814 -0.52557 -0.51978 -0.50010 -0.49876 -0.49464 -0.48006 -0.47440 -0.47277 -0.46022 -0.45702 -0.45103 -0.44215 -0.43809 -0.43674 -0.43041 -0.42041 -0.40991 -0.40800 -0.39798 -0.38756 -0.38368 -0.37694 -0.37175 -0.36061 -0.35608 -0.34988 -0.33271 -0.30796 -0.29531 -0.28591 -0.27656 -0.27132 -0.26641 -0.25043 -0.05697 -0.04380 -0.03773 -0.02652 -0.02273 -0.01020 -0.00703 -0.00271 0.00793 0.01458 0.01667 0.02049 0.02723 0.03151 0.03907 0.04538 0.04658 0.05081 0.05375 0.05698 0.06567 0.06677 0.06849 0.07447 0.07869 0.08110 0.08782 0.09374 0.09529 0.09767 0.10179 0.10279 0.11108 0.11396 0.11978 0.12078 0.12212 0.12801 0.12984 0.13201 0.13503 0.13966 0.14187 0.14510 0.14921 0.15056 0.15569 0.15787 0.15851 0.16447 0.16713 0.17099 0.17459 0.17661 0.18166 0.18181 0.18587 0.18714 0.19161 0.19477 0.19712 0.19745 0.20107 0.20367 0.20649 0.20860 0.21079 0.21647 0.22065 0.22324 0.22641 0.23001 0.23360 0.23703 0.23795 0.24317 0.24651 0.24828 0.24969 0.25562 0.25909 0.26207 0.26488 0.26701 0.27374 0.27513 0.27862 0.28212 0.28680 0.29031 0.29761 0.30227 0.30540 0.30635 0.30835 0.31224 0.31785 0.32182 0.32424 0.32833 0.33057 0.33525 0.33910 0.33996 0.34395 0.35559 0.35632 0.36345 0.36834 0.37168 0.37711 0.37808 0.38579 0.39352 0.39417 0.40169 0.40659 0.41442 0.41652 0.42059 0.42645 0.43904 0.44486 0.45879 0.46075 0.47273 0.47678 0.48051 0.48737 0.49626 0.49902 0.50296 0.52317 0.52543 0.53423 0.53793 0.54477 0.54684 0.55426 0.55753 0.56425 0.56877 0.57826 0.58600 0.59423 0.59548 0.60106 0.60829 0.61472 0.62397 0.62925 0.63726 0.63897 0.64651 0.64680 0.65921 0.66344 0.66816 0.67494 0.67984 0.68843 0.69420 0.69736 0.70157 0.70559 0.71175 0.72037 0.72488 0.72857 0.73410 0.73773 0.74349 0.74958 0.75257 0.76614 0.76759 0.77380 0.78074 0.79212 0.80181 0.80579 0.81778 0.82355 0.82588 0.83422 0.84614 0.84894 0.85152 0.85994 0.86368 0.86726 0.88098 0.88978 0.89282 0.89750 0.90897 0.91569 0.91820 0.93030 0.94290 0.95096 0.95835 0.97787 0.98081 0.99660 1.00105 1.00519 1.01231 1.02448 1.04228 1.05290 1.05882 1.06522 1.06730 1.08700 1.09135 1.09485 1.11179 1.12138 1.12443 1.13984 1.14938 1.15682 1.16319 1.18007 1.18528 1.20171 1.20629 1.22425 1.23342 1.23784 1.24601 1.25584 1.26652 1.27814 1.28865 1.30664 1.31281 1.32297 1.32547 1.33890 1.35384 1.37162 1.39010 1.40612 1.43181 1.44280 1.44629 1.45519 1.47934 1.48493 1.49492 1.50255 1.51028 1.51649 1.52546 1.53326 1.54081 1.54973 1.55501 1.56007 1.56525 1.56708 1.57229 1.58032 1.58602 1.59908 1.60476 1.61606 1.63240 1.64031 1.64235 1.64926 1.66231 1.67177 1.67699 1.68583 1.69362 1.69791 1.70807 1.73501 1.73939 1.74096 1.74610 1.76783 1.78413 1.79018 1.80206 1.81287 1.81620 1.82750 1.84146 1.85213 1.86276 1.87396 1.89970 1.90550 1.91494 1.92851 1.93286 1.93686 1.94451 1.95314 1.95387 1.96342 1.96992 1.98380 1.99273 2.00575 2.01099 2.02465 2.03553 2.03941 2.06025 2.06375 2.07333 2.08805 2.09534 2.10893 2.13017 2.14588 2.14874 2.16588 2.18629 2.22210 2.22910 2.23145 2.26786 2.27490 2.28789 2.29991 2.33695 2.34979 2.35225 2.37026 2.39413 2.40393 2.40840 2.42892 2.43903 2.46224 2.48181 2.49300 2.51994 2.53435 2.55566 2.56156 2.58062 2.59472 2.60905 2.61266 2.63176 2.64111 2.66127 2.66558 2.68535 2.68753 2.70046 2.71239 2.71972 2.72355 2.73477 2.74662 2.75477 2.77019 2.78363 2.79155 2.79706 2.80284 2.80500 2.81708 2.83741 2.83994 2.84838 2.84893 2.86709 2.87457 2.88683 2.90790 2.90924 2.91487 2.92582 2.92895 2.94759 2.96094 2.97288 2.98569 3.00059 3.01283 3.03710 3.05094 3.06191 3.09721 3.11300 3.13281 3.14429 3.16356 3.17339 3.19565 3.21414 3.22965 3.24469 3.32837 3.33649 3.36067 3.37092 3.38763 3.40587 3.41909 3.44917 3.49944 3.53094 3.53472 3.56427 3.58353 3.60232 3.64043 3.65520 3.67053 3.69836 3.72366 3.77041 3.77741 3.79655 3.80099 3.84962 3.88582 3.90578 3.97335 3.98302 3.99968 4.02292 4.03663 4.08270 4.09155 4.09954 4.14640 4.15228 4.16219 4.17554 4.23629 4.28774 4.83419 4.84362 4.85479 4.89379 4.99602 5.03073 5.07825 5.14159 5.21915 5.27372 5.40409 5.59860 5.79883 5.85166 6.32757 6.43670 6.73129 9.79155 23.53664 23.64362 23.80011 23.84719 23.88050 23.91179 23.91757 23.96043 23.96827 23.99638 24.02167 24.06730 24.07769 24.09224 24.15328 24.18704 25.85333 26.16113 26.69359 35.59340 49.86459 49.99894 50.04438 66.78773 215.78715 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.415997 -0.153863 -0.233691 -0.166490 -0.265308 0.552390 -0.124813 -0.641937 -0.752139 -0.551277 1.355855 0.175420 -0.717899 -0.009121 0.807182 -0.195187 -0.208004 -0.360195 -0.544311 -0.208297 -0.227430 -0.127327 0.225775 0.176347 0.174601 0.168977 0.204504 0.135758 0.146341 0.139957 0.146942 0.130070 0.129484 0.130164 0.271524 -0.00000 -0.4176 -0.0463 1.9245 1.9698 -147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195 -14.5983 10.3760 4.2223 -17.0826 1.9871 -1.1195 -20.1182 64.8691 10.4467 0.4758 -15.5648 6.2147 -9.9717 1.0969 -31.8637 -1.4179 -4410.1190 -3384.9901 -1061.0366 -137.5641 109.3587 -89.0515 -176.2141 24.1247 -37.9443 -1355.8025 -889.4807 -714.9827 -21.4632 -9.0911 33.9488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-05-31T00:00:00.000 0 Wavefunction flamprop-m CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3606707 RMSD=5.266e-09 Dipole=-0.1717634,0.2120326,0.7253572 Quadrupole=0.7205657,-3.5129703,2.7924046,15.5485311,-2.0323825,1.2423275 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -1.5896966382 3.2135864453 -1.84792602 0 -3.5701967648 2.4782295671 0.2300522166 0 2.2691495642 -2.3393086752 0.886964123 0 4.4717107097 1.0997855766 0.0849807973 0 2.8066570312 0.6738694939 -1.3654276481 0 1.1866219927 -0.3452665207 0.6814485213 0 2.4285069161 0.3560995842 1.0269310196 0 -0.037210797 0.3849360755 0.5565609056 0 1.2572325982 -1.7287644706 0.5763889918 0 2.2118203517 1.5892173565 1.9142515503 0 0.0523034693 -2.4589578832 0.0604441421 0 3.2168397313 0.7126605367 -0.2334902692 0 -0.1938765916 1.323626764 -0.4645797044 0 -1.0720824817 0.1675848196 1.4675169429 0 -1.3818772858 2.0385264002 -0.5732266384 0 -2.2677342414 0.8663908965 1.3474978429 0 -0.3630235349 -3.6042152644 0.7456350149 0 -0.5948304994 -2.0858682895 -1.1213043393 0 -2.413437421 1.7986315616 0.3325824252 0 -1.44500453 -4.3444893049 0.2780499356 0 -1.6608086238 -2.8424784798 -1.6005498507 0 -2.0963994718 -3.9640195631 -0.8954687206 0 3.0435146613 -0.3633583626 1.57052998 0 3.1805137691 1.987385723 2.2164793757 0 1.6572599996 2.3748831608 1.3987109986 0 1.6535011181 1.3047065534 2.8077270381 0 0.5995938717 1.4740955677 -1.183817431 0 -0.9431820314 -0.5610688457 2.2575082669 0 -3.0902548002 0.7086484573 2.0335129667 0 0.1722997065 -3.9077887298 1.6374734079 0 -0.2576476424 -1.2168899562 -1.6716254859 0 -1.7730746533 -5.2230852587 0.8218036784 0 -2.150912165 -2.5557550268 -2.5239086753 0 -2.9340924644 -4.5450621696 -1.2643607231 0 4.9325467138 1.3140077764 -0.740279133 Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.2781;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 592 A 570 A 570 913 592 83 83 1933.1872392877 35 35 35 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 -0.0416210133 0.000000 2.963296 0.000000 7.294173 7.598564 0.000000 6.704099 8.160480 4.161949 0.000000 5.100087 6.816563 3.800188 2.248887 0.000000 5.174081 5.550064 2.278224 3.638098 2.802294 0.000000 5.707538 6.412714 2.703740 2.369604 2.442817 1.467498 0.000000 4.024057 4.119524 3.584686 4.589528 3.444576 1.430580 2.510347 0.000000 6.197511 6.412708 1.221964 4.309878 3.456012 1.389277 2.433419 2.478650 0.000000 5.589641 6.087577 4.061025 2.948369 3.456586 2.512581 1.534559 2.889941 3.702718 0.000000 6.206110 6.125936 2.368936 5.674189 4.408422 2.477906 3.808541 2.888231 1.500412 4.948519 0.000000 5.653656 7.028227 3.386451 1.351292 1.204590 2.465382 1.528812 3.364585 3.233654 2.528084 4.489972 0.000000 2.726519 3.635266 4.616304 4.703172 3.199518 2.450380 3.168218 1.395855 3.536443 3.393634 3.826774 3.472703 0.000000 4.531910 3.620908 4.217273 5.789132 4.829754 2.445949 3.533239 1.395723 3.133043 3.606193 3.184780 4.646008 2.416749 0.000000 1.746085 2.372201 5.884522 5.964810 4.475901 3.722078 4.462073 2.412241 4.741202 4.393642 4.762959 4.798077 1.390766 2.785862 0.000000 4.022412 2.354383 5.574219 6.860652 5.757298 3.720795 4.734748 2.415081 4.444641 4.572756 4.254060 5.709966 2.791698 1.390078 2.418228 0.000000 7.396871 6.895500 2.923747 6.777813 5.727606 3.609192 4.853438 4.006898 2.484188 5.913309 1.397712 5.692936 5.077091 3.905170 5.883706 4.896579 0.000000 5.440768 5.613373 3.507101 6.105191 4.387011 3.074603 4.440573 3.038264 2.537681 5.531559 1.398037 4.811321 3.495241 3.465230 4.234438 4.196359 2.417555 0.000000 2.726768 1.345533 6.273477 6.924952 5.603366 4.204573 5.099749 2.774014 5.096644 4.892703 4.927576 5.761926 2.405732 2.397420 1.393613 1.385769 5.793579 4.528847 0.000000 7.852720 7.146204 4.264559 8.042694 6.779496 4.804370 6.136811 4.942359 3.772679 7.159497 2.417543 6.897045 5.851868 4.681102 6.439841 5.382739 1.391878 2.789688 6.219226 0.000000 6.061532 5.941953 4.678192 7.482663 5.690188 4.421702 5.818682 4.207779 3.807149 6.854999 2.416763 6.188644 4.560565 4.338215 4.995739 4.776511 2.787306 1.392280 5.083636 2.414901 0.000000 7.258233 6.703838 4.987461 8.351256 6.765415 5.134226 6.544756 5.026138 4.290638 7.569262 2.792115 7.109153 5.635997 4.868581 6.053506 5.328519 2.413974 2.415194 5.900574 1.395069 1.394537 0.000000 6.778423 7.322068 2.229637 2.527329 3.122786 2.058845 1.091492 3.328505 2.458344 2.149980 3.952119 2.107688 4.179509 4.150982 5.472553 5.456317 4.773689 4.842579 5.998753 6.137321 6.191320 6.742746 0.000000 6.385755 7.054000 4.617194 2.645432 3.833426 3.431208 2.154445 3.959410 4.494294 1.090067 5.848432 2.761991 4.360638 4.685851 5.347942 5.629846 6.781301 6.479616 5.905674 8.077473 7.831711 8.541034 2.441724 0.000000 4.667634 5.357495 4.781203 3.357513 3.443112 2.852224 2.192836 2.745967 4.204302 1.091142 5.266200 2.803454 2.829081 3.510870 3.638410 4.205205 6.344893 5.596489 4.247267 7.485312 6.872118 7.715887 3.073954 1.771779 0.000000 5.986423 5.942103 4.164997 3.923983 4.375265 2.731565 2.161417 2.961796 3.786535 1.091314 4.927126 3.470382 3.757812 3.243149 4.602484 4.207193 5.693515 5.655818 4.786470 6.921952 6.900485 7.452173 2.499047 1.774089 1.769355 0.000000 2.873998 4.516023 4.649474 4.091851 2.354670 2.670936 3.079326 2.149583 3.713371 3.494361 4.161325 2.886673 1.081452 3.395739 2.148867 3.872781 5.517124 3.755516 3.388680 6.338247 4.890388 6.076563 4.115266 4.299608 2.932495 4.131808 0.000000 5.614320 4.499902 3.919133 6.066249 5.358361 2.658308 3.704565 2.146842 3.005245 3.833484 3.069212 5.013306 3.394599 1.082422 3.868257 2.149465 3.447185 3.723270 3.381594 4.299343 4.539210 4.780298 4.050281 4.847801 4.014928 3.244476 4.285414 0.000000 4.857155 2.571815 6.271191 7.818765 6.806436 4.607656 5.620874 3.406942 5.192768 5.376023 4.878771 6.702146 3.873974 2.164745 3.388543 1.082608 5.262814 4.897891 2.130566 5.596669 5.278279 5.603616 6.243931 6.402436 5.071312 4.843337 4.955008 2.504452 0.000000 8.121984 7.534477 2.723999 6.780189 6.078556 3.825493 4.862507 4.431676 2.655396 5.869696 2.144885 5.841086 5.649816 4.264510 6.531564 5.369417 1.083561 3.393927 6.399376 2.157409 3.870396 3.400875 4.561945 6.643620 6.460192 5.543786 6.091547 3.581798 5.666798 0.000000 4.629747 5.314440 3.767082 5.551530 3.613681 2.895272 4.119700 2.753044 2.758704 5.179867 2.153803 4.226519 2.813406 3.526229 3.614984 4.182776 3.399055 1.082437 4.213983 3.872070 2.148593 3.395607 4.705078 6.099647 5.098497 5.484117 2.866047 4.042048 5.045732 4.286715 0.000000 8.850905 7.930326 4.965883 8.917340 7.780231 5.707243 6.987322 5.876519 4.631767 7.967452 3.398834 7.825980 6.856244 5.474273 7.404738 6.132109 2.148205 3.873765 7.067808 1.084080 3.398189 2.153790 6.883100 8.858558 8.356383 7.635272 7.382703 4.948168 6.195859 2.485921 4.956138 0.000000 5.835856 5.910979 5.587293 8.001776 6.029100 5.128324 6.485248 4.754439 4.680941 7.477399 3.397412 6.688895 4.808371 4.950953 5.050148 5.168415 3.871141 2.146971 5.214321 3.398360 1.083976 2.153601 6.968006 8.457867 7.362086 7.602833 5.059726 5.319712 5.684082 4.954030 2.470505 4.295486 0.000000 7.895858 7.208642 6.047088 9.409089 7.759102 6.197156 7.617669 6.001047 5.374672 8.614719 3.876274 8.157224 6.526097 5.756673 6.799314 6.045632 3.396420 3.397094 6.562298 2.153287 2.152456 1.084169 7.826560 9.600913 8.721130 8.476303 6.980235 5.677983 6.204985 4.298422 4.290216 2.481886 2.481366 0.000000 6.882946 8.636759 4.805031 0.969183 2.306511 4.336641 3.211049 5.219527 4.949749 3.811119 6.220386 1.887354 5.133841 6.499555 6.358049 7.510208 7.378341 6.500480 7.439716 8.586544 7.841478 8.791345 3.423717 3.502210 4.053176 4.831208 4.358536 6.857611 8.510331 7.455254 5.849014 9.494159 8.266304 9.822799 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.754,-.9366,-1.3262;-3.2933,-2.7597,.964;2.8428,1.681,.3579;-.0248,4.573,-.4997;-.1831,2.6845,-1.7106;.6352,1.1299,.4727;.3007,2.5437,.6797;-.3801,.1291,.5908;1.9734,.8289,.2517;-.84,2.7652,1.6821;2.3254,-.5785,-.1311;.0069,3.2309,-.654;-1.4377,.0907,-.3195;-.3199,-.8029,1.628;-2.4277,-.8777,-.192;-1.2976,-1.7842,1.7442;3.4049,-1.1837,.5185;1.6753,-1.2524,-1.1692;-2.3455,-1.8129,.838;3.8021,-2.4698,.1639;2.0908,-2.5288,-1.539;3.1447,-3.1448,-.8648;1.2047,3.017,1.0671;-.9538,3.8339,1.8644;-1.7899,2.3704,1.3184;-.6011,2.2704,2.625;-1.4706,.7984,-1.1365;.5025,-.7664,2.3309;-1.2685,-2.5258,2.5324;3.9282,-.6358,1.2931;.8582,-.7759,-1.6955;4.6299,-2.9408,.6816;1.5913,-3.0417,-2.3528;3.4591,-4.1434,-1.1467;-.212,4.9649,-1.3661; 0.2736385 0.2415786 0.1570756 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= 570 RedAO= T EigKep= 1.08D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.30D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.36067069193 -1458.36067069 1 1.453371558499e+03 -7.292398601325e+03 2.447520753860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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 4.5077 275.05 0.0951 0.000 79 84 0.11385 83 84 0.66041 -1458.19501541 2 Singlet-A 4.7925 258.70 0.0060 0.000 79 84 -0.17690 80 84 -0.19568 80 85 0.18266 82 84 -0.35882 83 84 0.10249 83 85 0.38449 83 86 0.24039 3 Singlet-A 4.9320 251.39 0.0131 0.000 80 84 -0.11403 81 84 0.28164 82 84 0.35538 82 86 -0.14631 83 85 0.39085 83 87 0.17591 83 88 -0.14003 4 Singlet-A 5.0842 243.86 0.0225 0.000 79 84 -0.16558 81 84 0.46272 82 84 -0.30538 82 86 -0.10099 83 85 -0.22125 83 86 -0.24540 83 87 0.10265 5 Singlet-A 5.1574 240.40 0.0345 0.000 79 84 -0.14546 81 84 0.15910 82 84 0.17643 83 85 -0.20502 83 86 0.54443 83 87 0.15754 6 Singlet-A 5.3092 233.53 0.0352 0.000 79 84 -0.27502 79 85 0.11233 80 86 0.10807 81 85 -0.19931 82 84 0.20297 82 85 0.46214 82 86 0.18116 83 84 0.14442 83 87 -0.10433 7 Singlet-A 5.3442 232.00 0.0152 0.000 78 84 0.16898 79 84 0.10546 80 84 0.47267 82 84 -0.13599 82 85 0.23446 82 86 -0.18763 83 85 0.24092 83 88 0.12562 8 Singlet-A 5.3808 230.42 0.0051 0.000 80 84 -0.10390 81 84 -0.27559 81 85 -0.24627 81 86 -0.10971 82 84 -0.10532 82 86 -0.11328 83 87 0.50503 83 88 0.11945 9 Singlet-A 5.4289 228.38 0.0013 0.000 79 84 0.10070 80 84 -0.13429 81 84 0.19367 81 85 0.28882 82 85 0.17751 82 86 0.22462 83 87 0.17216 83 88 0.43576 10 Singlet-A 5.4865 225.98 0.0239 0.000 78 85 -0.20379 79 84 0.33358 80 84 -0.25907 81 85 -0.16348 82 85 0.29173 82 86 -0.29440 83 87 -0.16624 PT12980.500S 2023-05-31T23:55:38.000 -101.57064 -24.71120 -19.19287 -19.13808 -19.10593 -14.36768 -10.32702 -10.29173 -10.28865 -10.26181 -10.24508 -10.24311 -10.20966 -10.20784 -10.20735 -10.19906 -10.19057 -10.19007 -10.18951 -10.18941 -10.18791 -10.18780 -9.48509 -7.24997 -7.23986 -7.23932 -1.25242 -1.13557 -1.06146 -1.04703 -0.96972 -0.91345 -0.87419 -0.86214 -0.81104 -0.78232 -0.76955 -0.76294 -0.75947 -0.69584 -0.66591 -0.65917 -0.64782 -0.62420 -0.61270 -0.57787 -0.57207 -0.55563 -0.53814 -0.52557 -0.51978 -0.50010 -0.49876 -0.49464 -0.48006 -0.47440 -0.47277 -0.46022 -0.45702 -0.45103 -0.44215 -0.43809 -0.43674 -0.43041 -0.42041 -0.40991 -0.40800 -0.39798 -0.38756 -0.38368 -0.37694 -0.37175 -0.36061 -0.35608 -0.34988 -0.33271 -0.30796 -0.29531 -0.28591 -0.27656 -0.27132 -0.26641 -0.25043 -0.05697 -0.04380 -0.03773 -0.02652 -0.02273 -0.01020 -0.00703 -0.00271 0.00793 0.01458 0.01667 0.02049 0.02723 0.03151 0.03907 0.04538 0.04658 0.05081 0.05375 0.05698 0.06567 0.06677 0.06849 0.07447 0.07869 0.08110 0.08782 0.09374 0.09529 0.09767 0.10179 0.10279 0.11108 0.11396 0.11978 0.12078 0.12212 0.12801 0.12984 0.13201 0.13503 0.13966 0.14187 0.14510 0.14921 0.15056 0.15569 0.15787 0.15851 0.16447 0.16713 0.17099 0.17459 0.17661 0.18166 0.18181 0.18587 0.18714 0.19161 0.19477 0.19712 0.19745 0.20107 0.20367 0.20649 0.20860 0.21079 0.21647 0.22065 0.22324 0.22641 0.23001 0.23360 0.23703 0.23795 0.24317 0.24651 0.24828 0.24969 0.25562 0.25909 0.26207 0.26488 0.26701 0.27374 0.27513 0.27862 0.28212 0.28680 0.29031 0.29761 0.30227 0.30540 0.30635 0.30835 0.31224 0.31785 0.32182 0.32424 0.32833 0.33057 0.33525 0.33910 0.33996 0.34395 0.35559 0.35632 0.36345 0.36834 0.37168 0.37711 0.37808 0.38579 0.39352 0.39417 0.40169 0.40659 0.41442 0.41652 0.42059 0.42645 0.43904 0.44486 0.45879 0.46075 0.47273 0.47678 0.48051 0.48737 0.49626 0.49902 0.50296 0.52317 0.52543 0.53423 0.53793 0.54477 0.54684 0.55426 0.55753 0.56425 0.56877 0.57826 0.58600 0.59423 0.59548 0.60106 0.60829 0.61472 0.62397 0.62925 0.63726 0.63897 0.64651 0.64680 0.65921 0.66344 0.66816 0.67494 0.67984 0.68843 0.69420 0.69736 0.70157 0.70559 0.71175 0.72037 0.72488 0.72857 0.73410 0.73773 0.74349 0.74958 0.75257 0.76614 0.76759 0.77380 0.78074 0.79212 0.80181 0.80579 0.81778 0.82355 0.82588 0.83422 0.84614 0.84894 0.85152 0.85994 0.86368 0.86726 0.88098 0.88978 0.89282 0.89750 0.90897 0.91569 0.91820 0.93030 0.94290 0.95096 0.95835 0.97787 0.98081 0.99660 1.00105 1.00519 1.01231 1.02448 1.04228 1.05290 1.05882 1.06522 1.06730 1.08700 1.09135 1.09485 1.11179 1.12138 1.12443 1.13984 1.14938 1.15682 1.16319 1.18007 1.18528 1.20171 1.20629 1.22425 1.23342 1.23784 1.24601 1.25584 1.26652 1.27814 1.28865 1.30664 1.31281 1.32297 1.32547 1.33890 1.35384 1.37162 1.39010 1.40612 1.43181 1.44280 1.44629 1.45519 1.47934 1.48493 1.49492 1.50255 1.51028 1.51649 1.52546 1.53326 1.54081 1.54973 1.55501 1.56007 1.56525 1.56708 1.57229 1.58032 1.58602 1.59908 1.60476 1.61606 1.63240 1.64031 1.64235 1.64926 1.66231 1.67177 1.67699 1.68583 1.69362 1.69791 1.70807 1.73501 1.73939 1.74096 1.74610 1.76783 1.78413 1.79018 1.80206 1.81287 1.81620 1.82750 1.84146 1.85213 1.86276 1.87396 1.89970 1.90550 1.91494 1.92851 1.93286 1.93686 1.94451 1.95314 1.95387 1.96342 1.96992 1.98380 1.99273 2.00575 2.01099 2.02465 2.03553 2.03941 2.06025 2.06375 2.07333 2.08805 2.09534 2.10893 2.13017 2.14588 2.14874 2.16588 2.18629 2.22210 2.22910 2.23145 2.26786 2.27490 2.28789 2.29991 2.33695 2.34979 2.35225 2.37026 2.39413 2.40393 2.40840 2.42892 2.43903 2.46224 2.48181 2.49300 2.51994 2.53435 2.55566 2.56156 2.58062 2.59472 2.60905 2.61266 2.63176 2.64111 2.66127 2.66558 2.68535 2.68753 2.70046 2.71239 2.71972 2.72355 2.73477 2.74662 2.75477 2.77019 2.78363 2.79155 2.79706 2.80284 2.80500 2.81708 2.83741 2.83994 2.84838 2.84893 2.86709 2.87457 2.88683 2.90790 2.90924 2.91487 2.92582 2.92895 2.94759 2.96094 2.97288 2.98569 3.00059 3.01283 3.03710 3.05094 3.06191 3.09721 3.11300 3.13281 3.14429 3.16356 3.17339 3.19565 3.21414 3.22965 3.24469 3.32837 3.33649 3.36067 3.37092 3.38763 3.40587 3.41909 3.44917 3.49944 3.53094 3.53472 3.56427 3.58353 3.60232 3.64043 3.65520 3.67053 3.69836 3.72366 3.77041 3.77741 3.79655 3.80099 3.84962 3.88582 3.90578 3.97335 3.98302 3.99968 4.02292 4.03663 4.08270 4.09155 4.09954 4.14640 4.15228 4.16219 4.17554 4.23629 4.28774 4.83419 4.84362 4.85479 4.89379 4.99602 5.03073 5.07825 5.14159 5.21915 5.27372 5.40409 5.59860 5.79883 5.85166 6.32757 6.43670 6.73129 9.79155 23.53664 23.64362 23.80011 23.84719 23.88050 23.91179 23.91757 23.96043 23.96827 23.99638 24.02167 24.06730 24.07769 24.09224 24.15328 24.18704 25.85333 26.16113 26.69359 35.59340 49.86459 49.99894 50.04438 66.78773 215.78715 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.415997 -0.153863 -0.233691 -0.166490 -0.265308 0.552390 -0.124813 -0.641937 -0.752139 -0.551277 1.355855 0.175420 -0.717899 -0.009121 0.807182 -0.195187 -0.208004 -0.360195 -0.544311 -0.208297 -0.227430 -0.127327 0.225775 0.176347 0.174601 0.168977 0.204504 0.135758 0.146341 0.139957 0.146942 0.130070 0.129484 0.130164 0.271524 -0.00000 -0.4176 -0.0463 1.9245 1.9698 -147.8361 -122.8618 -129.0155 -17.0826 1.9871 -1.1195 -14.5983 10.3760 4.2223 -17.0826 1.9871 -1.1195 -20.1182 64.8691 10.4467 0.4758 -15.5648 6.2147 -9.9717 1.0969 -31.8637 -1.4179 -4410.1190 -3384.9901 -1061.0366 -137.5641 109.3587 -89.0515 -176.2141 24.1247 -37.9443 -1355.8025 -889.4807 -714.9827 -21.4632 -9.0911 33.9488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-05-31T00:00:00.000 0 Electronic spectrum flamprop-m CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3606707 RMSD=6.437e-09 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -1.5896966382 3.2135864453 -1.84792602 0 -3.5701967648 2.4782295671 0.2300522166 0 2.2691495642 -2.3393086752 0.886964123 0 4.4717107097 1.0997855766 0.0849807973 0 2.8066570312 0.6738694939 -1.3654276481 0 1.1866219927 -0.3452665207 0.6814485213 0 2.4285069161 0.3560995842 1.0269310196 0 -0.037210797 0.3849360755 0.5565609056 0 1.2572325982 -1.7287644706 0.5763889918 0 2.2118203517 1.5892173565 1.9142515503 0 0.0523034693 -2.4589578832 0.0604441421 0 3.2168397313 0.7126605367 -0.2334902692 0 -0.1938765916 1.323626764 -0.4645797044 0 -1.0720824817 0.1675848196 1.4675169429 0 -1.3818772858 2.0385264002 -0.5732266384 0 -2.2677342414 0.8663908965 1.3474978429 0 -0.3630235349 -3.6042152644 0.7456350149 0 -0.5948304994 -2.0858682895 -1.1213043393 0 -2.413437421 1.7986315616 0.3325824252 0 -1.44500453 -4.3444893049 0.2780499356 0 -1.6608086238 -2.8424784798 -1.6005498507 0 -2.0963994718 -3.9640195631 -0.8954687206 0 3.0435146613 -0.3633583626 1.57052998 0 3.1805137691 1.987385723 2.2164793757 0 1.6572599996 2.3748831608 1.3987109986 0 1.6535011181 1.3047065534 2.8077270381 0 0.5995938717 1.4740955677 -1.183817431 0 -0.9431820314 -0.5610688457 2.2575082669 0 -3.0902548002 0.7086484573 2.0335129667 0 0.1722997065 -3.9077887298 1.6374734079 0 -0.2576476424 -1.2168899562 -1.6716254859 0 -1.7730746533 -5.2230852587 0.8218036784 0 -2.150912165 -2.5557550268 -2.5239086753 0 -2.9340924644 -4.5450621696 -1.2643607231 0 4.9325467138 1.3140077764 -0.740279133 Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5897,3.2136,-1.8479;-3.5702,2.4782,.2301;2.2691,-2.3393,.887;4.4717,1.0998,.085;2.8067,.6739,-1.3654;1.1866,-.3453,.6814;2.4285,.3561,1.0269;-.0372,.3849,.5566;1.2572,-1.7288,.5764;2.2118,1.5892,1.9143;.0523,-2.459,.0604;3.2168,.7127,-.2335;-.1939,1.3236,-.4646;-1.0721,.1676,1.4675;-1.3819,2.0385,-.5732;-2.2677,.8664,1.3475;-.363,-3.6042,.7456;-.5948,-2.0859,-1.1213;-2.4134,1.7986,.3326;-1.445,-4.3445,.2781;-1.6608,-2.8425,-1.6005;-2.0964,-3.964,-.8955;3.0435,-.3634,1.5705;3.1805,1.9874,2.2165;1.6573,2.3749,1.3987;1.6535,1.3047,2.8077;.5996,1.4741,-1.1838;-.9432,-.5611,2.2575;-3.0903,.7086,2.0335;.1723,-3.9078,1.6375;-.2576,-1.2169,-1.6716;-1.7731,-5.2231,.8218;-2.1509,-2.5558,-2.5239;-2.9341,-4.5451,-1.2644;4.9325,1.314,-.7403; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1115 A 983 A 983 1436 1115 83 83 1933.1872392877 35 35 35 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 -0.0416210133 0.000000 2.963296 0.000000 7.294173 7.598564 0.000000 6.704099 8.160480 4.161949 0.000000 5.100087 6.816563 3.800188 2.248887 0.000000 5.174081 5.550064 2.278224 3.638098 2.802294 0.000000 5.707538 6.412714 2.703740 2.369604 2.442817 1.467498 0.000000 4.024057 4.119524 3.584686 4.589528 3.444576 1.430580 2.510347 0.000000 6.197511 6.412708 1.221964 4.309878 3.456012 1.389277 2.433419 2.478650 0.000000 5.589641 6.087577 4.061025 2.948369 3.456586 2.512581 1.534559 2.889941 3.702718 0.000000 6.206110 6.125936 2.368936 5.674189 4.408422 2.477906 3.808541 2.888231 1.500412 4.948519 0.000000 5.653656 7.028227 3.386451 1.351292 1.204590 2.465382 1.528812 3.364585 3.233654 2.528084 4.489972 0.000000 2.726519 3.635266 4.616304 4.703172 3.199518 2.450380 3.168218 1.395855 3.536443 3.393634 3.826774 3.472703 0.000000 4.531910 3.620908 4.217273 5.789132 4.829754 2.445949 3.533239 1.395723 3.133043 3.606193 3.184780 4.646008 2.416749 0.000000 1.746085 2.372201 5.884522 5.964810 4.475901 3.722078 4.462073 2.412241 4.741202 4.393642 4.762959 4.798077 1.390766 2.785862 0.000000 4.022412 2.354383 5.574219 6.860652 5.757298 3.720795 4.734748 2.415081 4.444641 4.572756 4.254060 5.709966 2.791698 1.390078 2.418228 0.000000 7.396871 6.895500 2.923747 6.777813 5.727606 3.609192 4.853438 4.006898 2.484188 5.913309 1.397712 5.692936 5.077091 3.905170 5.883706 4.896579 0.000000 5.440768 5.613373 3.507101 6.105191 4.387011 3.074603 4.440573 3.038264 2.537681 5.531559 1.398037 4.811321 3.495241 3.465230 4.234438 4.196359 2.417555 0.000000 2.726768 1.345533 6.273477 6.924952 5.603366 4.204573 5.099749 2.774014 5.096644 4.892703 4.927576 5.761926 2.405732 2.397420 1.393613 1.385769 5.793579 4.528847 0.000000 7.852720 7.146204 4.264559 8.042694 6.779496 4.804370 6.136811 4.942359 3.772679 7.159497 2.417543 6.897045 5.851868 4.681102 6.439841 5.382739 1.391878 2.789688 6.219226 0.000000 6.061532 5.941953 4.678192 7.482663 5.690188 4.421702 5.818682 4.207779 3.807149 6.854999 2.416763 6.188644 4.560565 4.338215 4.995739 4.776511 2.787306 1.392280 5.083636 2.414901 0.000000 7.258233 6.703838 4.987461 8.351256 6.765415 5.134226 6.544756 5.026138 4.290638 7.569262 2.792115 7.109153 5.635997 4.868581 6.053506 5.328519 2.413974 2.415194 5.900574 1.395069 1.394537 0.000000 6.778423 7.322068 2.229637 2.527329 3.122786 2.058845 1.091492 3.328505 2.458344 2.149980 3.952119 2.107688 4.179509 4.150982 5.472553 5.456317 4.773689 4.842579 5.998753 6.137321 6.191320 6.742746 0.000000 6.385755 7.054000 4.617194 2.645432 3.833426 3.431208 2.154445 3.959410 4.494294 1.090067 5.848432 2.761991 4.360638 4.685851 5.347942 5.629846 6.781301 6.479616 5.905674 8.077473 7.831711 8.541034 2.441724 0.000000 4.667634 5.357495 4.781203 3.357513 3.443112 2.852224 2.192836 2.745967 4.204302 1.091142 5.266200 2.803454 2.829081 3.510870 3.638410 4.205205 6.344893 5.596489 4.247267 7.485312 6.872118 7.715887 3.073954 1.771779 0.000000 5.986423 5.942103 4.164997 3.923983 4.375265 2.731565 2.161417 2.961796 3.786535 1.091314 4.927126 3.470382 3.757812 3.243149 4.602484 4.207193 5.693515 5.655818 4.786470 6.921952 6.900485 7.452173 2.499047 1.774089 1.769355 0.000000 2.873998 4.516023 4.649474 4.091851 2.354670 2.670936 3.079326 2.149583 3.713371 3.494361 4.161325 2.886673 1.081452 3.395739 2.148867 3.872781 5.517124 3.755516 3.388680 6.338247 4.890388 6.076563 4.115266 4.299608 2.932495 4.131808 0.000000 5.614320 4.499902 3.919133 6.066249 5.358361 2.658308 3.704565 2.146842 3.005245 3.833484 3.069212 5.013306 3.394599 1.082422 3.868257 2.149465 3.447185 3.723270 3.381594 4.299343 4.539210 4.780298 4.050281 4.847801 4.014928 3.244476 4.285414 0.000000 4.857155 2.571815 6.271191 7.818765 6.806436 4.607656 5.620874 3.406942 5.192768 5.376023 4.878771 6.702146 3.873974 2.164745 3.388543 1.082608 5.262814 4.897891 2.130566 5.596669 5.278279 5.603616 6.243931 6.402436 5.071312 4.843337 4.955008 2.504452 0.000000 8.121984 7.534477 2.723999 6.780189 6.078556 3.825493 4.862507 4.431676 2.655396 5.869696 2.144885 5.841086 5.649816 4.264510 6.531564 5.369417 1.083561 3.393927 6.399376 2.157409 3.870396 3.400875 4.561945 6.643620 6.460192 5.543786 6.091547 3.581798 5.666798 0.000000 4.629747 5.314440 3.767082 5.551530 3.613681 2.895272 4.119700 2.753044 2.758704 5.179867 2.153803 4.226519 2.813406 3.526229 3.614984 4.182776 3.399055 1.082437 4.213983 3.872070 2.148593 3.395607 4.705078 6.099647 5.098497 5.484117 2.866047 4.042048 5.045732 4.286715 0.000000 8.850905 7.930326 4.965883 8.917340 7.780231 5.707243 6.987322 5.876519 4.631767 7.967452 3.398834 7.825980 6.856244 5.474273 7.404738 6.132109 2.148205 3.873765 7.067808 1.084080 3.398189 2.153790 6.883100 8.858558 8.356383 7.635272 7.382703 4.948168 6.195859 2.485921 4.956138 0.000000 5.835856 5.910979 5.587293 8.001776 6.029100 5.128324 6.485248 4.754439 4.680941 7.477399 3.397412 6.688895 4.808371 4.950953 5.050148 5.168415 3.871141 2.146971 5.214321 3.398360 1.083976 2.153601 6.968006 8.457867 7.362086 7.602833 5.059726 5.319712 5.684082 4.954030 2.470505 4.295486 0.000000 7.895858 7.208642 6.047088 9.409089 7.759102 6.197156 7.617669 6.001047 5.374672 8.614719 3.876274 8.157224 6.526097 5.756673 6.799314 6.045632 3.396420 3.397094 6.562298 2.153287 2.152456 1.084169 7.826560 9.600913 8.721130 8.476303 6.980235 5.677983 6.204985 4.298422 4.290216 2.481886 2.481366 0.000000 6.882946 8.636759 4.805031 0.969183 2.306511 4.336641 3.211049 5.219527 4.949749 3.811119 6.220386 1.887354 5.133841 6.499555 6.358049 7.510208 7.378341 6.500480 7.439716 8.586544 7.841478 8.791345 3.423717 3.502210 4.053176 4.831208 4.358536 6.857611 8.510331 7.455254 5.849014 9.494159 8.266304 9.822799 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.754,-.9366,-1.3262;-3.2933,-2.7597,.964;2.8428,1.681,.3579;-.0248,4.573,-.4997;-.1831,2.6845,-1.7106;.6352,1.1299,.4727;.3007,2.5437,.6797;-.3801,.1291,.5908;1.9734,.8289,.2517;-.84,2.7652,1.6821;2.3254,-.5785,-.1311;.0069,3.2309,-.654;-1.4377,.0907,-.3195;-.3199,-.8029,1.628;-2.4277,-.8777,-.192;-1.2976,-1.7842,1.7442;3.4049,-1.1837,.5185;1.6753,-1.2524,-1.1692;-2.3455,-1.8129,.838;3.8021,-2.4698,.1639;2.0908,-2.5288,-1.539;3.1447,-3.1448,-.8648;1.2047,3.017,1.0671;-.9538,3.8339,1.8644;-1.7899,2.3704,1.3184;-.6011,2.2704,2.625;-1.4706,.7984,-1.1365;.5025,-.7664,2.3309;-1.2685,-2.5258,2.5324;3.9282,-.6358,1.2931;.8582,-.7759,-1.6955;4.6299,-2.9408,.6816;1.5913,-3.0417,-2.3528;3.4591,-4.1434,-1.1467;-.212,4.9649,-1.3661; 0.2736385 0.2415786 0.1570756 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= 983 RedAO= T EigKep= 1.12D-06 NBF= 983 NBsUse= 979 1.00D-06 EigRej= 7.96D-07 NBFU= 979 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= 1103 1103 1103 1103 1103 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.36457028421 -1458.43354818394 -0.068977899730 -1458.43338449260 0.000163691349 -1458.43396065547 -0.000576162875 -1458.43400763230 -0.000046976826 -1458.43401350463 -0.000005872336 -1458.43401485899 -0.000001354362 -1458.43401498258 -0.000000123587 -1458.43401500225 -0.000000019664 -1458.43401500329 -0.000000001049 -1458.43401500353 -0.000000000234 -1458.43401500345 0.000000000078 -1458.43401500 12 1.453041582717e+03 -7.292533886969e+03 2.447912670975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322115431 LenY= 11320871091 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. PT13846.800S Thu Jun 1 00:24:31 2023 -101.56829 -24.71114 -19.19173 -19.13553 -19.10453 -14.36583 -10.32323 -10.28858 -10.28554 -10.25877 -10.24262 -10.24022 -10.20699 -10.20536 -10.20456 -10.19760 -10.18913 -10.18844 -10.18804 -10.18798 -10.18650 -10.18639 -9.48288 -7.24700 -7.23806 -7.23752 -1.24924 -1.13095 -1.05741 -1.04259 -0.96663 -0.90981 -0.87241 -0.85904 -0.80889 -0.77974 -0.76759 -0.76139 -0.75704 -0.69399 -0.66366 -0.65640 -0.64525 -0.62271 -0.61066 -0.57549 -0.57011 -0.55365 -0.53586 -0.52328 -0.51801 -0.49868 -0.49709 -0.49399 -0.47837 -0.47221 -0.47113 -0.45769 -0.45556 -0.44896 -0.44090 -0.43684 -0.43547 -0.42899 -0.41903 -0.40896 -0.40693 -0.39671 -0.38621 -0.38213 -0.37608 -0.37035 -0.35941 -0.35522 -0.34858 -0.33160 -0.30642 -0.29406 -0.28514 -0.27543 -0.27098 -0.26598 -0.24949 -0.05672 -0.04358 -0.03733 -0.02618 -0.02174 -0.01054 -0.00730 -0.00339 0.00717 0.01287 0.01657 0.01978 0.02631 0.03029 0.03778 0.04415 0.04533 0.04903 0.05253 0.05534 0.06387 0.06505 0.06855 0.07287 0.07734 0.08020 0.08659 0.09220 0.09390 0.09528 0.10013 0.10188 0.10952 0.11162 0.11833 0.11846 0.12018 0.12582 0.12809 0.12921 0.13205 0.13616 0.13978 0.14272 0.14572 0.14771 0.15169 0.15444 0.15476 0.16052 0.16354 0.16808 0.17127 0.17324 0.17480 0.17665 0.18167 0.18281 0.18493 0.18793 0.19050 0.19181 0.19523 0.19669 0.20003 0.20327 0.20431 0.21071 0.21497 0.21573 0.22153 0.22427 0.22619 0.22965 0.23185 0.23499 0.23797 0.24086 0.24347 0.24949 0.25232 0.25433 0.25569 0.25774 0.26221 0.26739 0.27037 0.27176 0.27821 0.28152 0.28698 0.28858 0.29295 0.29716 0.29968 0.30166 0.30513 0.30767 0.30979 0.31221 0.31630 0.31885 0.32201 0.32778 0.33333 0.33642 0.33772 0.33968 0.34527 0.34756 0.35122 0.35355 0.35644 0.36061 0.36296 0.36794 0.37166 0.37914 0.38191 0.38668 0.39009 0.39215 0.39479 0.39741 0.40382 0.40696 0.40981 0.41437 0.41844 0.42122 0.42660 0.42941 0.43155 0.43824 0.44468 0.44746 0.45072 0.45378 0.45472 0.46148 0.47287 0.47456 0.47796 0.48394 0.48844 0.49403 0.49664 0.50138 0.50260 0.50904 0.51594 0.51749 0.52379 0.52664 0.52924 0.52943 0.53152 0.54077 0.54289 0.54446 0.55020 0.55445 0.55552 0.56032 0.56375 0.56806 0.57402 0.57545 0.58071 0.58145 0.58791 0.59212 0.59304 0.59729 0.60270 0.60872 0.61066 0.61552 0.61929 0.62124 0.62268 0.62780 0.63269 0.63527 0.63792 0.64149 0.65075 0.65747 0.66079 0.66724 0.67061 0.67938 0.68773 0.68953 0.69248 0.69794 0.69966 0.70470 0.70873 0.70957 0.71689 0.72366 0.72774 0.73522 0.74041 0.74148 0.74865 0.75491 0.75883 0.76431 0.76845 0.77260 0.78157 0.78763 0.79242 0.79861 0.80640 0.80923 0.81826 0.82025 0.82455 0.82946 0.84358 0.84624 0.84929 0.85695 0.86339 0.86442 0.86969 0.88124 0.88788 0.89284 0.90461 0.91287 0.91590 0.91956 0.92988 0.93423 0.94970 0.95591 0.96025 0.96328 0.97547 0.98110 0.99048 0.99229 1.00183 1.00711 1.01195 1.01980 1.02915 1.03497 1.04220 1.04722 1.05014 1.05901 1.06555 1.06706 1.07042 1.07478 1.08469 1.08848 1.09254 1.10065 1.10778 1.11107 1.11622 1.12116 1.12450 1.13034 1.13199 1.13326 1.14382 1.14662 1.14924 1.15738 1.16202 1.16709 1.17327 1.17617 1.17992 1.18066 1.18659 1.18717 1.19621 1.20047 1.20225 1.20400 1.21101 1.21508 1.21982 1.22295 1.22971 1.23241 1.23880 1.24268 1.24820 1.25315 1.25934 1.26943 1.27233 1.27452 1.28332 1.28595 1.28972 1.29249 1.29920 1.30100 1.30390 1.30801 1.31038 1.31662 1.32308 1.32730 1.32862 1.33643 1.34040 1.34401 1.34473 1.35187 1.35985 1.36334 1.36916 1.37720 1.38420 1.38777 1.39124 1.39360 1.40222 1.41062 1.41271 1.41538 1.42193 1.42327 1.42975 1.43212 1.43669 1.44291 1.45278 1.45860 1.46151 1.46817 1.47590 1.48198 1.48652 1.49030 1.49432 1.49984 1.50264 1.51366 1.51521 1.52510 1.53399 1.54126 1.54575 1.55018 1.55405 1.56103 1.56708 1.57126 1.58414 1.58799 1.59299 1.60280 1.61439 1.62887 1.63120 1.64435 1.64916 1.65539 1.65933 1.67129 1.68116 1.69175 1.69502 1.70362 1.70652 1.72179 1.73120 1.74008 1.74757 1.75480 1.75874 1.77062 1.77562 1.79184 1.79998 1.80730 1.82485 1.83349 1.84655 1.85464 1.86375 1.86952 1.87295 1.88980 1.90269 1.90829 1.91051 1.91858 1.93763 1.95107 1.96530 1.97353 1.97811 1.98541 1.99046 2.00738 2.01750 2.02137 2.02542 2.03785 2.04612 2.05091 2.05650 2.07083 2.08098 2.08910 2.09214 2.09622 2.10112 2.12116 2.12554 2.13068 2.13521 2.15093 2.15387 2.16621 2.17821 2.19111 2.20816 2.20898 2.21545 2.22212 2.23091 2.25500 2.26398 2.26950 2.28403 2.30974 2.31523 2.32302 2.34702 2.35014 2.35872 2.37068 2.38294 2.39029 2.40980 2.41707 2.41819 2.42601 2.43804 2.46399 2.47179 2.48608 2.48972 2.51880 2.51961 2.53934 2.54867 2.56631 2.58006 2.58724 2.60274 2.62991 2.64466 2.65660 2.67977 2.69869 2.70819 2.72302 2.72877 2.74201 2.74348 2.76061 2.77538 2.78205 2.79269 2.79909 2.80748 2.80966 2.81191 2.81826 2.82578 2.83512 2.84038 2.85171 2.85637 2.85734 2.87372 2.87781 2.88106 2.89585 2.89882 2.90383 2.90822 2.92044 2.92637 2.93631 2.93865 2.95003 2.96168 2.97196 2.98594 2.98813 3.00022 3.00717 3.01485 3.02509 3.02824 3.04745 3.05611 3.06431 3.07586 3.08853 3.09288 3.10446 3.11571 3.12548 3.13001 3.13842 3.14750 3.16263 3.16688 3.16836 3.17953 3.19927 3.20383 3.21261 3.21910 3.22229 3.23387 3.23731 3.24444 3.25971 3.26598 3.27246 3.28218 3.28662 3.29908 3.30085 3.30877 3.31139 3.31868 3.33026 3.33230 3.34740 3.35593 3.36150 3.36958 3.38212 3.38420 3.39595 3.40349 3.40926 3.42116 3.42407 3.43845 3.44361 3.45064 3.46235 3.46310 3.49017 3.49523 3.49999 3.51291 3.52417 3.53046 3.54101 3.55450 3.56761 3.58162 3.58372 3.58988 3.60468 3.61500 3.62644 3.63263 3.64126 3.64294 3.65349 3.66714 3.66755 3.68209 3.69154 3.69624 3.69810 3.71032 3.72560 3.73109 3.74089 3.75533 3.77748 3.78390 3.79014 3.79575 3.80454 3.81073 3.81289 3.83460 3.83934 3.85538 3.86426 3.88200 3.88674 3.89940 3.92248 3.93778 3.96484 3.97590 3.98520 4.00707 4.02646 4.04282 4.06134 4.07360 4.09300 4.10795 4.12953 4.14929 4.16619 4.17508 4.18407 4.18518 4.20341 4.21491 4.22483 4.23406 4.25331 4.25754 4.26857 4.29088 4.29859 4.30371 4.31738 4.32177 4.33009 4.33734 4.33926 4.34541 4.35753 4.36914 4.37460 4.37767 4.38793 4.40136 4.40394 4.41614 4.42099 4.43441 4.44782 4.46681 4.48056 4.48794 4.49872 4.50644 4.52449 4.54358 4.55200 4.55927 4.56840 4.57807 4.58870 4.60652 4.61768 4.62121 4.62865 4.64464 4.66797 4.67402 4.70171 4.71126 4.71778 4.72422 4.73470 4.74135 4.76460 4.77680 4.79158 4.79498 4.81728 4.83010 4.85255 4.87969 4.91126 4.92160 4.95113 4.97695 4.99747 5.02619 5.03110 5.04032 5.07158 5.07979 5.10759 5.12187 5.15742 5.16178 5.18793 5.19047 5.20336 5.20819 5.23772 5.26905 5.27429 5.29176 5.31351 5.33862 5.35147 5.38397 5.41158 5.42056 5.44360 5.45108 5.47445 5.49170 5.52111 5.52952 5.56891 5.59287 5.61470 5.64038 5.67107 5.68297 5.71049 5.77269 5.78242 5.81414 5.83071 5.83748 5.84940 5.87138 5.90024 5.93538 5.95451 5.96455 5.97002 5.98211 5.99834 6.03445 6.05510 6.10169 6.22806 6.30777 6.32281 6.34153 6.35052 6.45309 6.50237 6.61606 6.63030 6.64887 6.74586 6.75085 6.75173 6.82509 6.84965 6.87752 6.92937 6.94277 6.94897 7.06907 7.08429 7.09606 7.11288 7.12801 7.14250 7.16621 7.18734 7.19855 7.21902 7.23995 7.24688 7.25672 7.26705 7.27075 7.28823 7.30143 7.30724 7.32122 7.32930 7.35242 7.36597 7.37533 7.39586 7.41037 7.41264 7.42176 7.44633 7.44979 7.46374 7.47052 7.48484 7.49895 7.51566 7.54845 7.57385 7.59280 7.60693 7.61788 7.62540 7.63483 7.64594 7.66501 7.69569 7.71735 7.71795 7.73300 7.78439 7.84108 7.86538 7.87727 7.89203 7.90452 7.91445 7.94558 7.95454 7.97418 7.97998 7.99029 8.01171 8.03738 8.06416 8.10463 8.14758 8.17513 8.20816 8.25686 8.27731 8.29087 8.30920 8.31446 8.36076 8.37809 8.43948 8.45121 8.46342 8.49030 8.60368 8.64024 8.74468 8.83416 9.36075 9.38580 10.08569 10.63609 10.68594 10.93758 11.30143 11.41461 14.36605 14.41349 14.42855 14.44595 14.45426 14.47818 14.49535 14.68963 14.69526 14.72635 14.85441 14.87014 15.03369 15.12004 15.23798 19.32220 19.34490 19.38082 19.47893 19.73875 23.98020 24.02066 24.34217 24.50149 24.93381 24.94597 24.97898 24.98691 25.05783 25.15134 25.35211 25.37317 25.40119 25.40539 25.78454 25.79494 26.10548 27.09729 28.30551 36.16677 50.17614 50.48918 50.49574 67.02000 216.09884 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.328701 -0.510439 -0.759076 -0.550136 -0.709403 -0.072151 -0.213735 0.698553 0.528406 -0.360959 0.684299 1.104511 -0.660988 -0.128238 0.804312 -0.236254 -0.113425 -0.155693 -0.252555 -0.335323 -0.317604 -0.330333 0.197366 0.166394 0.195185 0.161484 0.221089 0.144748 0.153364 0.147853 0.163082 0.134820 0.135855 0.134400 0.259291 -0.00000 -0.4505 -0.0693 1.9363 1.9892 -146.9819 -122.4235 -128.9039 -16.3859 1.6361 -0.8845 -14.2121 10.3463 3.8659 -16.3859 1.6361 -0.8845 -21.9638 65.4286 9.8621 -1.0988 -15.9627 6.2735 -10.1000 1.2979 -30.0782 -1.1665 -4392.2287 -3371.9840 -1060.7234 -124.9956 101.4346 -76.9794 -170.9940 23.1562 -37.9819 -1350.0468 -888.0506 -716.9644 -22.1790 -9.3096 34.6105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Single Point flamprop-m CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.434015 RMSD=7.010e-09 Dipole=-0.1842932,0.2225352,0.7273319 Quadrupole=0.9213775,-3.4601787,2.5388012,14.9964314,-1.8123894,1.4334416 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -1.5896966382 3.2135864453 -1.84792602 0 -3.5701967648 2.4782295671 0.2300522166 0 2.2691495642 -2.3393086752 0.886964123 0 4.4717107097 1.0997855766 0.0849807973 0 2.8066570312 0.6738694939 -1.3654276481 0 1.1866219927 -0.3452665207 0.6814485213 0 2.4285069161 0.3560995842 1.0269310196 0 -0.037210797 0.3849360755 0.5565609056 0 1.2572325982 -1.7287644706 0.5763889918 0 2.2118203517 1.5892173565 1.9142515503 0 0.0523034693 -2.4589578832 0.0604441421 0 3.2168397313 0.7126605367 -0.2334902692 0 -0.1938765916 1.323626764 -0.4645797044 0 -1.0720824817 0.1675848196 1.4675169429 0 -1.3818772858 2.0385264002 -0.5732266384 0 -2.2677342414 0.8663908965 1.3474978429 0 -0.3630235349 -3.6042152644 0.7456350149 0 -0.5948304994 -2.0858682895 -1.1213043393 0 -2.413437421 1.7986315616 0.3325824252 0 -1.44500453 -4.3444893049 0.2780499356 0 -1.6608086238 -2.8424784798 -1.6005498507 0 -2.0963994718 -3.9640195631 -0.8954687206 0 3.0435146613 -0.3633583626 1.57052998 0 3.1805137691 1.987385723 2.2164793757 0 1.6572599996 2.3748831608 1.3987109986 0 1.6535011181 1.3047065534 2.8077270381 0 0.5995938717 1.4740955677 -1.183817431 0 -0.9431820314 -0.5610688457 2.2575082669 0 -3.0902548002 0.7086484573 2.0335129667 0 0.1722997065 -3.9077887298 1.6374734079 0 -0.2576476424 -1.2168899562 -1.6716254859 0 -1.7730746533 -5.2230852587 0.8218036784 0 -2.150912165 -2.5557550268 -2.5239086753 0 -2.9340924644 -4.5450621696 -1.2643607231 0 4.9325467138 1.3140077764 -0.740279133