Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF47 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2395,-1.2752,-.02;-.9334,-1.3866,1.3657;-1.7803,-2.4867,-.4387;-2.1957,-.2419,-.1778;-.0636,-.9142,-.7975;.607,-1.6291,-.7795;1.1231,1.8684,-1.1171;1.0168,1.9791,.9469;2.5206,-.551,1.8303;-1.7384,2.649,.1562;-1.0585,2.6668,.8457;-1.0449,.2843,-3.1117;-.5947,-.2498,-2.4283;-1.9815,1.7166,.0916;-1.9515,.2891,-2.7965;.6581,2.3832,1.7916;1.2183,3.1379,1.9777;1.4795,1.2765,-.412;.9113,.4733,-.489;3.1646,-.7053,1.1054;2.9804,.0104,.4849;1.9218,-2.7429,-.2388;2.455,-2.076,.2503;1.4084,-3.1906,.4371;-.0284,2.7315,-2.1255;-.6826,2.8568,-1.4135;-.373,1.9663,-2.6233;1.1422,-.1911,2.908;.9547,.7447,2.7302;.4155,-.6561,2.4698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229290/Gau-19294.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229290/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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=41/1,2,3 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=41/1,2,3 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 acidity/ CONF47 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 1 2 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 16 16 18 20 20 22 22 25 25 28 28 2 3 4 5 30 14 6 13 19 22 18 25 16 18 20 28 11 14 26 16 13 15 27 17 29 19 21 23 23 24 26 27 29 30 1.4235 1.3912 1.4167 1.4552 1.89 1.9885 0.9804 1.8393 1.7236 1.806 0.9872 1.7572 1.0027 1.5982 0.9819 1.7863 0.9684 0.9657 1.9031 1.9804 0.9773 0.9598 1.876 0.9581 1.9115 0.9869 0.9649 1.7645 0.9841 0.9596 0.975 0.9757 0.9708 0.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 6 6 13 5 18 11 11 14 10 13 13 15 5 8 8 8 11 11 17 7 7 8 9 9 21 6 6 23 7 7 26 10 12 9 9 29 16 1 1 1 1 1 1 2 4 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 27 28 28 28 29 3 4 5 4 5 5 30 14 6 13 19 13 19 19 22 25 14 26 26 16 15 27 27 12 11 17 29 17 29 29 8 19 19 21 23 23 23 24 24 26 27 27 25 25 29 30 30 28 107.9636 108.098 111.449 109.8378 111.6775 107.755 133.7844 129.0955 111.2277 109.2701 124.1382 118.502 101.3494 91.7857 162.4074 160.2093 104.0127 101.289 100.9487 161.0675 102.0221 98.216 104.3743 161.8965 88.0169 105.7833 90.7284 119.1275 119.4589 119.281 103.8398 102.9665 104.9238 103.4725 102.4733 100.8233 97.1979 96.2651 104.834 94.8054 97.9909 103.6776 163.8466 164.2477 103.4593 102.0884 103.5994 161.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 20 4 5 20 2 16 20 4 5 20 2 8 9 14 19 23 30 8 9 14 19 23 30 18 28 10 18 22 28 18 28 10 18 22 28 2 3 7 9 2 7 2 3 7 9 2 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9199 170.7919 184.3617 171.573 170.5 177.5397 186.917 179.5775 176.0957 174.8347 180.3649 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 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 13 19 1 6 19 1 1 6 6 13 13 5 5 25 25 18 18 11 11 17 17 29 29 9 9 21 21 21 21 23 23 14 26 11 14 10 10 10 15 27 13 15 8 11 17 7 27 7 26 9 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 12 12 12 12 16 16 16 25 25 25 25 28 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 28 28 10 10 6 6 6 13 13 13 18 18 18 18 18 18 22 22 18 18 25 25 18 18 18 18 18 18 22 22 22 22 28 28 28 28 11 11 26 26 16 16 16 13 13 27 27 29 29 29 26 26 27 27 29 29 30 30 30 14 14 14 6 13 19 6 13 19 6 13 19 9 29 11 26 22 22 22 12 12 12 7 8 7 8 7 8 23 24 8 19 26 27 7 19 7 19 7 19 6 24 6 24 29 30 29 30 16 16 25 25 8 17 29 5 5 25 25 28 28 28 10 10 12 12 16 16 147.0648 -94.1665 24.0685 68.2024 -174.2272 -52.3676 65.886 -161.4181 -55.3413 -54.961 77.7349 -176.1883 -175.6731 -42.9773 63.0996 -47.825 57.4939 -32.0853 70.7666 -75.6594 156.4765 58.1302 52.9312 -178.2909 -74.3472 -99.715 8.6524 133.3446 -118.288 14.2352 122.6026 -38.7557 67.115 -64.2523 44.9498 33.5532 -71.0084 41.7317 -65.4255 -77.6653 175.1775 161.2599 54.1027 68.7271 -28.0035 -36.7902 -133.5208 -22.1106 84.0228 -124.6227 -18.4893 68.1465 -36.2976 59.9081 -46.9564 4.285 111.2788 -85.4314 -45.068 61.6225 -31.7504 72.9789 -13.0128 75.121 -121.6151 -28.395 71.0463 45.0113 -51.9515 44.6069 -61.62 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1079.2445837445 30 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=141 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= 388 RedAO= T EigKep= 1.45D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 36 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00038 0.00110 0.00274 0.00497 0.00564 0.00666 0.00772 0.00825 0.01152 0.01184 0.01250 0.01528 0.01680 0.01738 0.01904 0.02356 0.02435 0.02852 0.02954 0.03445 0.03791 0.03980 0.04284 0.04470 0.04679 0.04859 0.04974 0.05130 0.05249 0.05469 0.05721 0.05841 0.05893 0.05968 0.06409 0.06490 0.06683 0.06693 0.06987 0.07149 0.07543 0.07761 0.07987 0.08409 0.08548 0.08807 0.09004 0.09430 0.09900 0.10381 0.10517 0.10970 0.11462 0.11968 0.13109 0.14142 0.14965 0.15845 0.16488 0.16791 0.17938 0.18468 0.34929 0.37006 0.40043 0.42060 0.45048 0.45439 0.45969 0.47894 0.49033 0.49851 0.50072 0.50359 0.50501 0.50753 0.51582 0.52409 0.52975 0.54559 0.55524 0.55838 0.56082 -3.77496752e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.71534 2.64431 2.71215 2.74703 3.41873 3.51742 1.84940 3.46579 3.26386 3.49088 1.86244 3.41821 1.88869 3.13603 1.85775 3.43496 1.83595 1.83786 3.58065 3.73330 1.85382 1.82257 3.57891 1.81643 3.63926 1.87246 1.83537 3.35646 1.86499 1.81798 1.84973 1.84825 1.83827 1.83975 1.89185 1.87536 1.94172 1.91717 1.96119 1.87469 2.42293 2.16339 1.94382 1.87086 2.10091 2.14398 1.80274 1.59310 2.84200 2.75741 1.82548 1.81580 1.78289 2.79282 1.76718 1.73064 1.83609 2.79771 1.53854 1.85368 1.59665 2.06893 2.02025 2.14590 1.79687 1.79734 1.87450 1.80120 1.79168 1.80971 1.68777 1.80596 1.83893 1.64554 1.72507 1.80171 2.85566 2.81966 1.80331 1.80595 1.80097 2.73358 3.03546 2.97045 2.95698 3.19124 2.97960 2.93620 3.08399 3.26302 3.06031 3.07755 3.03441 3.09733 2.31938 -1.89285 0.15462 0.91878 2.97336 -1.17191 1.24168 -2.65139 -0.87066 -0.88323 1.50689 -2.99557 -2.99363 -0.60352 1.17721 -0.52748 1.30535 -0.41629 1.43285 -1.58749 2.44285 0.69134 0.76958 3.05291 -1.36728 -1.70626 0.18637 2.38117 -2.00938 0.21983 2.11247 -0.37807 1.50000 -1.15417 0.79341 0.57018 -1.24702 0.81972 -1.05527 -1.24980 -3.12479 2.84128 0.96630 1.23408 -0.57988 -0.61363 -2.42760 -0.46548 1.38331 -2.30268 -0.45389 1.44518 -0.41913 1.08328 -0.81270 -0.16705 1.70882 -1.75099 -0.70034 1.17815 -0.62052 1.20153 -0.27148 1.27596 -2.19933 -0.52516 1.22246 0.81845 -0.86679 0.80774 -1.06923 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00009 0.00001 -0.00000 0.00001 -0.00012 -0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00011 0.00008 -0.00000 0.00000 0.00007 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00008 -0.00021 -0.00001 0.00003 -0.00002 0.00003 -0.00004 -0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00005 -0.00008 0.00013 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00006 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00035 -0.00037 -0.00036 -0.00010 -0.00013 -0.00011 0.00011 0.00017 0.00019 0.00011 0.00017 0.00019 0.00011 0.00017 0.00018 0.00026 0.00020 0.00008 0.00008 0.00022 0.00015 0.00017 -0.00009 -0.00004 -0.00008 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00016 -0.00016 -0.00006 -0.00008 -0.00001 -0.00001 0.00015 0.00016 0.00022 0.00023 0.00007 0.00008 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00044 0.00044 -0.00003 -0.00003 -0.00049 -0.00050 -0.00051 0.00005 0.00009 -0.00010 -0.00010 -0.00025 -0.00025 -0.00030 -0.00001 0.00001 0.00012 0.00013 0.00021 0.00025 0.00002 0.00001 0.00000 -0.00003 0.00012 -0.00001 0.00001 0.00001 0.00004 -0.00011 -0.00001 0.00010 -0.00002 -0.00000 0.00001 -0.00020 0.00000 0.00000 0.00006 -0.00006 -0.00000 -0.00000 0.00039 -0.00000 0.00005 -0.00001 -0.00001 0.00013 -0.00002 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00000 -0.00001 0.00000 -0.00012 -0.00001 0.00005 -0.00001 0.00006 -0.00000 -0.00007 -0.00004 0.00001 -0.00008 0.00001 0.00006 -0.00008 -0.00000 -0.00001 0.00003 0.00003 -0.00011 -0.00005 0.00004 0.00008 0.00001 -0.00020 0.00014 0.00005 0.00003 0.00021 0.00001 0.00003 -0.00004 0.00014 0.00001 -0.00001 -0.00002 -0.00004 0.00004 -0.00005 -0.00008 -0.00014 0.00009 0.00002 0.00007 -0.00014 -0.00001 0.00016 -0.00004 -0.00013 0.00008 0.00003 -0.00009 0.00004 0.00012 -0.00004 0.00007 0.00026 0.00023 0.00025 0.00017 0.00013 0.00012 -0.00014 -0.00011 -0.00014 -0.00016 -0.00012 -0.00015 -0.00015 -0.00012 -0.00014 -0.00011 -0.00022 -0.00000 0.00007 0.00008 0.00004 0.00013 -0.00014 -0.00008 -0.00019 -0.00003 0.00009 -0.00006 0.00006 -0.00005 0.00007 -0.00008 -0.00005 0.00008 0.00033 -0.00022 -0.00024 0.00014 0.00003 0.00014 0.00002 -0.00005 -0.00017 -0.00008 -0.00010 -0.00007 -0.00009 -0.00007 -0.00005 -0.00004 -0.00002 0.00013 0.00019 -0.00005 -0.00005 -0.00019 -0.00016 -0.00026 0.00016 0.00020 -0.00009 -0.00008 0.00017 0.00015 0.00002 0.00009 0.00005 0.00001 0.00003 -0.00007 -0.00013 0.00003 0.00002 0.00002 -0.00006 0.00019 -0.00010 0.00001 0.00001 0.00005 -0.00023 -0.00001 0.00012 -0.00002 -0.00004 0.00001 -0.00021 0.00000 0.00000 0.00017 0.00002 -0.00000 -0.00000 0.00046 -0.00000 0.00003 -0.00001 -0.00001 0.00013 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 -0.00000 0.00002 -0.00005 -0.00021 0.00004 0.00002 0.00004 0.00003 -0.00010 -0.00004 0.00007 -0.00010 0.00002 0.00005 -0.00008 0.00000 -0.00001 0.00000 0.00008 -0.00009 -0.00006 0.00005 0.00010 -0.00004 -0.00028 0.00027 0.00003 0.00003 0.00020 0.00001 0.00005 -0.00006 0.00014 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00006 -0.00014 -0.00018 0.00006 0.00002 0.00007 -0.00015 -0.00001 0.00022 -0.00005 -0.00012 0.00003 0.00002 -0.00008 0.00005 0.00008 -0.00007 0.00005 -0.00009 -0.00014 -0.00011 0.00007 0.00000 0.00000 -0.00003 0.00006 0.00004 -0.00004 0.00005 0.00003 -0.00004 0.00005 0.00004 0.00015 -0.00001 0.00008 0.00016 0.00030 0.00019 0.00030 -0.00023 -0.00012 -0.00026 -0.00006 0.00005 -0.00003 0.00008 -0.00004 0.00007 -0.00024 -0.00020 0.00002 0.00026 -0.00023 -0.00025 0.00030 0.00019 0.00036 0.00025 0.00002 -0.00009 -0.00004 -0.00008 -0.00003 -0.00007 -0.00008 -0.00009 -0.00003 -0.00004 0.00057 0.00064 -0.00008 -0.00008 -0.00068 -0.00067 -0.00077 0.00021 0.00029 -0.00019 -0.00018 -0.00008 -0.00010 -0.00028 0.00008 0.00006 0.00013 0.00016 0.00014 0.00012 2.71537 2.64434 2.71217 2.74696 3.41892 3.51732 1.84941 3.46580 3.26390 3.49065 1.86243 3.41834 1.88868 3.13599 1.85776 3.43475 1.83595 1.83786 3.58082 3.73332 1.85381 1.82256 3.57937 1.81643 3.63929 1.87245 1.83536 3.35659 1.86497 1.81798 1.84972 1.84822 1.83826 1.83974 1.89182 1.87532 1.94178 1.91716 1.96119 1.87472 2.42288 2.16317 1.94386 1.87088 2.10095 2.14401 1.80263 1.59307 2.84207 2.75731 1.82550 1.81585 1.78281 2.79282 1.76717 1.73065 1.83617 2.79762 1.53848 1.85373 1.59675 2.06889 2.01997 2.14617 1.79691 1.79737 1.87470 1.80121 1.79173 1.80965 1.68791 1.80598 1.83893 1.64552 1.72505 1.80174 2.85560 2.81952 1.80313 1.80601 1.80099 2.73365 3.03531 2.97044 2.95720 3.19119 2.97948 2.93623 3.08402 3.26295 3.06036 3.07764 3.03435 3.09738 2.31929 -1.89299 0.15451 0.91885 2.97336 -1.17191 1.24165 -2.65133 -0.87061 -0.88327 1.50694 -2.99553 -2.99367 -0.60346 1.17725 -0.52733 1.30534 -0.41621 1.43301 -1.58719 2.44304 0.69164 0.76935 3.05279 -1.36754 -1.70632 0.18642 2.38114 -2.00930 0.21979 2.11254 -0.37832 1.49979 -1.15415 0.79367 0.56995 -1.24727 0.82001 -1.05508 -1.24944 -3.12454 2.84130 0.96621 1.23404 -0.57996 -0.61367 -2.42767 -0.46556 1.38322 -2.30271 -0.45393 1.44575 -0.41849 1.08320 -0.81279 -0.16773 1.70815 -1.75176 -0.70012 1.17844 -0.62071 1.20135 -0.27157 1.27586 -2.19961 -0.52508 1.22251 0.81858 -0.86663 0.80787 -1.06910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000547 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.886913e-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 1 1 1 1 2 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 16 16 18 20 20 22 22 25 25 28 28 2 3 4 5 30 14 6 13 19 22 18 25 16 18 20 28 11 14 26 16 13 15 27 17 29 19 21 23 23 24 26 27 29 30 1.4369 1.3993 1.4352 1.4537 1.8091 1.8613 0.9787 1.834 1.7272 1.8473 0.9856 1.8088 0.9995 1.6595 0.9831 1.8177 0.9715 0.9726 1.8948 1.9756 0.981 0.9645 1.8939 0.9612 1.9258 0.9909 0.9712 1.7762 0.9869 0.962 0.9788 0.978 0.9728 0.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 6 6 13 5 18 11 11 14 10 13 13 15 5 8 8 8 11 11 17 7 7 8 9 9 21 6 6 23 7 7 26 10 12 9 9 29 16 1 1 1 1 1 1 2 4 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 27 28 28 28 29 3 4 5 4 5 5 30 14 6 13 19 13 19 19 22 25 14 26 26 16 15 27 27 12 11 17 29 17 29 29 8 19 19 21 23 23 23 24 24 26 27 27 25 25 29 30 30 28 108.3948 107.4503 111.2522 109.8458 112.3682 107.4121 138.8234 123.9529 111.3725 107.1923 120.373 122.8412 103.2891 91.2781 162.8346 157.9877 104.5923 104.0379 102.1522 160.0166 101.2521 99.1585 105.2003 160.2971 88.1517 106.2083 91.4811 118.5408 115.7518 122.9511 102.9531 102.98 107.4012 103.2013 102.6558 103.6886 96.702 103.4737 105.363 94.2827 98.8393 103.2305 163.6171 161.5548 103.3219 103.4731 103.1879 156.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 20 4 5 20 2 16 20 4 5 20 8 9 14 19 23 30 8 9 14 19 23 18 28 10 18 22 28 18 28 10 18 22 2 3 7 9 2 7 2 3 7 9 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1942 169.4223 182.8448 170.7186 168.2319 176.6998 186.9576 175.3429 176.3307 173.8591 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 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 13 19 1 6 19 1 1 6 6 13 13 5 5 25 25 18 18 11 11 17 17 29 29 9 9 21 21 21 21 23 23 14 26 11 14 10 10 10 15 27 13 15 8 11 17 7 27 7 26 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 12 12 12 12 16 16 16 25 25 25 25 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 28 28 10 10 6 6 6 13 13 13 18 18 18 18 18 18 22 22 18 18 25 25 18 18 18 18 18 18 22 22 22 22 28 28 28 28 11 11 26 26 16 16 16 13 13 27 27 29 29 29 26 26 27 27 29 30 30 30 14 14 14 6 13 19 6 13 19 6 13 19 9 29 11 26 22 22 22 12 12 12 7 8 7 8 7 8 23 24 8 19 26 27 7 19 7 19 7 19 6 24 6 24 29 30 29 30 16 16 25 25 8 17 29 5 5 25 25 28 28 28 10 10 12 12 16 132.8908 -108.4521 8.8591 52.6422 170.3607 -67.1457 71.143 -151.9134 -49.8851 -50.6053 86.3383 -171.6334 -171.5225 -34.579 67.4493 -30.2226 74.7912 -23.8517 82.0965 -90.9564 139.9648 39.6106 44.0936 174.9189 -78.3392 -97.7616 10.6783 136.431 -115.1291 12.5956 121.0355 -21.6619 85.9435 -66.1291 45.4591 32.669 -71.4487 46.9663 -60.4626 -71.6085 -179.0373 162.7935 55.3646 70.7075 -33.2249 -35.1586 -139.091 -26.6701 79.2578 -131.9339 -26.006 82.8026 -24.0143 62.0674 -46.5645 -9.571 97.9081 -100.3242 -40.1263 67.5033 -35.5531 68.8425 -15.5548 73.1072 -126.0122 -30.0896 70.0416 46.8939 -49.6635 46.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0343257855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2395,-1.2752,-.02;-.9334,-1.3866,1.3657;-1.7803,-2.4867,-.4387;-2.1957,-.2419,-.1778;-.0636,-.9142,-.7975;.607,-1.6291,-.7795;1.1231,1.8684,-1.1171;1.0168,1.9791,.9469;2.5206,-.551,1.8303;-1.7384,2.6489,.1562;-1.0585,2.6668,.8457;-1.0449,.2842,-3.1117;-.5947,-.2498,-2.4283;-1.9815,1.7166,.0916;-1.9515,.2891,-2.7965;.6581,2.3832,1.7916;1.2183,3.1379,1.9777;1.4795,1.2765,-.412;.9113,.4733,-.4891;3.1646,-.7053,1.1054;2.9804,.0104,.4849;1.9218,-2.7429,-.2388;2.455,-2.0759,.2503;1.4084,-3.1906,.4371;-.0284,2.7315,-2.1255;-.6826,2.8568,-1.4135;-.373,1.9663,-2.6233;1.1422,-.1911,2.908;.9547,.7447,2.7302;.4155,-.6561,2.4698; 0.000000 1.423525 0.000000 1.391153 2.276676 0.000000 1.416652 2.299182 2.297784 0.000000 1.455155 2.378833 2.355481 2.319837 0.000000 2.027711 2.652018 2.559433 3.184538 0.980351 0.000000 4.082655 4.581295 5.277958 4.043518 3.041954 3.551433 0.000000 4.076363 3.912328 5.448567 4.064208 3.547057 4.020874 2.069732 0.000000 4.252851 3.583812 5.233774 5.135296 3.703412 3.410995 4.061232 3.073013 0.000000 3.959690 4.289120 5.170168 2.945789 4.050987 4.967679 3.227818 2.943604 5.584019 0.000000 4.040060 4.088559 5.359980 3.286533 4.063703 4.885683 3.041316 2.188629 4.912657 0.968441 0.000000 3.468170 4.780294 3.919704 3.195116 2.784759 3.439322 3.344888 4.857522 6.150913 4.092903 4.619262 0.000000 2.695721 3.975063 3.219927 2.761871 1.839263 2.462689 3.025994 4.353927 5.284948 4.048512 4.409153 0.977267 0.000000 3.084477 3.514478 4.241402 1.988511 3.374882 4.318858 3.335055 3.128881 5.332314 0.965684 1.524244 3.631815 3.484244 0.000000 3.265374 4.600899 3.646075 2.683091 3.001339 3.780697 3.842856 5.067504 6.489393 3.785817 4.440265 0.959826 1.505679 3.221753 0.000000 4.501921 4.114062 5.885222 4.349015 4.254079 4.765641 2.990275 1.002677 3.475615 2.913489 1.980447 5.598943 5.129266 3.209629 5.678513 0.000000 5.432104 5.047288 6.816637 5.265414 5.075905 5.540754 3.346456 1.563958 3.914830 3.506987 2.586001 6.258413 5.846039 3.976924 6.399686 0.958119 0.000000 3.749367 4.009195 4.978762 3.983335 2.707193 3.055892 0.987198 1.598246 3.074315 3.544158 3.155341 3.826944 3.270610 3.524967 4.293260 2.599058 3.040369 0.000000 2.811264 3.209641 4.001052 3.203350 1.723576 2.144026 1.544559 2.083433 3.003077 3.488626 3.236235 3.277291 2.559525 3.201708 3.681498 2.985493 3.644104 0.986867 0.000000 4.581277 4.162380 5.478108 5.531201 3.753156 3.308716 3.966199 3.441535 0.981868 6.015900 5.410490 6.040120 5.179396 5.777135 6.510592 4.036316 4.395337 3.011529 3.001460 0.000000 4.440226 4.247894 5.454582 5.224420 3.430103 3.149551 3.077026 2.818683 1.528574 5.416338 4.847629 5.404990 4.619023 5.261725 5.930326 3.567945 3.887744 2.158736 2.333279 0.964898 0.000000 3.492241 3.544817 3.716273 4.817898 2.756439 1.805967 4.761627 4.952000 3.073113 6.528760 6.270835 5.120378 4.164308 5.935614 5.544087 5.656506 6.323894 4.047326 3.380456 2.739256 3.037292 0.000000 3.789966 3.633204 4.310566 5.017559 2.964963 2.162245 4.381947 4.358574 2.196795 6.318060 5.932383 5.396587 4.450835 5.838730 5.856083 5.048569 5.630048 3.553720 3.070556 1.764499 2.164232 0.984086 0.000000 3.299875 3.098492 3.380820 4.697066 2.978746 2.135554 5.300036 5.209559 3.185205 6.639404 6.368863 5.539598 4.568434 5.974218 5.818351 5.784902 6.516133 4.547616 3.811692 3.115784 3.566518 0.959601 1.540387 0.000000 4.685447 5.474098 5.757062 4.163093 3.880206 4.607604 1.757234 3.331410 5.737648 2.852520 3.145328 2.827491 3.049644 3.124098 3.180149 3.992024 4.307675 2.706840 2.942863 5.696073 4.824071 6.109954 5.909587 6.610780 0.000000 4.396069 5.078684 5.541479 3.663067 3.870799 4.710418 2.079781 3.038078 5.691745 1.903112 2.298107 3.103698 3.269303 2.291831 3.180464 3.506368 3.897834 2.859209 3.012666 5.816711 5.012345 6.286416 6.078216 6.660930 0.974974 0.000000 4.246853 5.241026 5.155854 3.765514 3.424468 4.157772 2.125208 3.831204 5.877438 3.171134 3.604797 1.876018 2.235731 3.165542 2.309708 4.552836 5.007427 2.966042 2.904050 5.792662 4.973112 5.755725 5.709212 6.255659 0.975682 1.533753 0.000000 3.927087 2.848895 5.001152 4.546089 3.963333 3.994015 4.521466 2.927713 1.786327 4.892493 4.155059 6.422382 5.612175 4.618338 6.507177 2.847412 3.457362 3.645541 3.469154 2.757539 3.048070 4.125791 3.512759 3.895367 5.937041 5.594241 6.127503 0.000000 4.056935 3.157379 5.288085 4.399426 4.029092 4.251300 4.011592 2.169734 2.222770 4.183836 3.361439 6.191800 5.477171 4.065446 6.260807 1.911455 2.522520 3.229774 3.230972 3.102596 3.111857 4.681188 4.044328 4.577232 5.337769 4.930743 5.649366 0.970808 0.000000 3.053156 1.889988 4.078201 3.741604 3.312289 3.397227 4.442917 3.102401 2.202602 4.573299 3.981485 5.845516 5.017611 4.126818 5.850602 3.123461 3.909068 3.629235 3.205621 3.069498 3.310962 3.736344 3.331914 3.397324 5.726193 5.350334 5.782599 0.967711 1.523393 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1812,-1.6236,-.7965;-1.1498,-.9507,-1.5935;-.4749,-2.9832,-.8212;1.0945,-1.3969,-1.3693;-.1561,-1.1038,.5624;-.9953,-1.2957,1.0314;1.2248,1.4337,1.5153;.264,2.3619,-.0656;-2.6772,1.6044,.4022;2.5893,1.1413,-1.3953;1.8756,1.7948,-1.4336;2.3817,-1.7047,1.5388;1.4277,-1.5818,1.3661;2.1352,.2937,-1.4837;2.7,-2.0172,.689;.2759,2.8527,-.9398;.3796,3.7789,-.7174;.2709,1.4757,1.2645;.0817,.5567,.9586;-2.7385,1.4954,1.376;-1.8389,1.669,1.6787;-2.7172,-1.2367,1.5731;-2.8173,-.2578,1.5592;-3.098,-1.5344,.7441;2.941,1.065,1.4344;2.9954,1.1416,.464;2.8804,.1032,1.5869;-2.2759,1.6537,-1.3378;-1.4627,2.183,-1.3672;-1.9661,.7514,-1.5; 0.4830729 0.4369681 0.3464299 -24.51493 -24.51249 -24.49979 -19.03341 -19.01569 -19.01338 -19.01217 -19.01212 -19.01178 -19.01175 -19.00268 -18.99019 -6.71887 -1.06688 -1.02518 -1.01737 -0.93009 -0.91507 -0.91117 -0.90496 -0.90367 -0.90154 -0.89328 -0.88657 -0.87077 -0.45241 -0.44616 -0.42942 -0.42721 -0.42467 -0.42137 -0.41941 -0.41589 -0.41182 -0.39487 -0.36950 -0.36538 -0.33616 -0.31820 -0.30779 -0.29824 -0.29368 -0.29282 -0.28911 -0.28518 -0.28021 -0.27754 -0.27628 -0.25503 -0.25293 -0.23543 -0.23276 -0.23021 -0.21806 -0.21461 -0.21015 -0.20928 -0.20721 -0.20410 -0.19744 -0.19204 0.09605 0.11746 0.12000 0.14074 0.15422 0.17137 0.17707 0.18971 0.19430 0.20426 0.22164 0.22353 0.22884 0.23652 0.23811 0.24308 0.24475 0.25325 0.25605 0.26847 0.27393 0.28397 0.29082 0.29944 0.30088 0.30638 0.30856 0.31073 0.31625 0.31978 0.32841 0.33558 0.33757 0.33965 0.34220 0.34463 0.35280 0.35763 0.36650 0.36810 0.37406 0.37779 0.38245 0.38556 0.39596 0.39729 0.40509 0.41128 0.41363 0.41831 0.42752 0.43629 0.43697 0.45146 0.45523 0.45986 0.47660 0.49105 0.49710 0.50778 0.52909 0.53182 0.53935 0.54940 0.56607 0.57244 0.58610 0.58930 0.60887 0.62009 0.62907 0.63273 0.63498 0.63889 0.65002 0.65776 0.66723 0.66872 0.67964 0.68099 0.69293 0.70150 0.71391 0.73464 0.74263 0.74933 0.75401 0.76251 0.77714 0.77778 0.80142 0.81569 0.85710 0.91203 1.05865 1.07089 1.07485 1.08315 1.09307 1.09894 1.10489 1.10713 1.11517 1.12426 1.12680 1.13427 1.13878 1.14740 1.15447 1.15993 1.17197 1.17581 1.19460 1.19973 1.20536 1.20916 1.22273 1.24069 1.25358 1.26590 1.28822 1.31129 1.34446 1.35294 1.36711 1.37929 1.39121 1.39672 1.40859 1.42456 1.42903 1.44445 1.45266 1.46134 1.46896 1.47486 1.48750 1.48892 1.49455 1.50442 1.51169 1.53216 1.53573 1.53878 1.54765 1.56039 1.56378 1.56863 1.57718 1.58447 1.59099 1.59745 1.60423 1.61577 1.63770 1.64376 1.65779 1.66552 1.68234 1.68858 1.71405 1.72092 1.72977 1.75574 1.77152 1.77663 1.79950 1.82707 1.83449 1.85078 1.85295 1.86987 1.87483 1.89332 1.90629 1.92261 1.95676 2.00793 2.11932 2.13583 2.15052 2.15464 2.20955 2.23742 2.25955 2.28740 2.30550 2.33813 2.34570 2.37002 2.39959 2.40794 2.42147 2.43742 2.46706 2.50286 2.51454 2.53827 2.54176 2.57185 2.62776 2.66385 2.69946 2.72261 2.74806 2.78442 2.79335 2.82146 2.83306 2.83756 2.84430 2.86164 2.87701 2.88983 2.90463 2.96277 2.98119 3.00709 3.17047 3.19902 3.20456 3.21682 3.22104 3.23000 3.23225 3.23779 3.24162 3.24916 3.25192 3.26361 3.27021 3.27736 3.28577 3.28920 3.33173 3.34560 3.37329 3.40768 3.43845 3.44929 3.45870 3.46220 3.47579 3.48021 3.51186 3.66062 3.78101 3.80542 3.82250 3.83423 3.84424 3.85839 3.87336 3.90247 3.91626 3.93716 3.94420 3.95514 3.97710 3.98129 4.00825 4.02165 4.02480 4.03090 4.03505 4.04133 4.04397 4.05498 4.06564 4.10264 4.11074 4.13578 4.24144 4.36660 4.39549 4.51675 4.79080 4.80384 5.12345 5.13217 5.13845 5.15457 5.16276 5.16362 5.18061 5.22379 5.30591 5.47222 5.48611 5.50095 5.51367 5.53112 5.53833 5.57549 5.59653 5.61845 5.74976 5.77334 5.78734 5.79084 5.79641 5.80162 5.80889 5.82833 5.86017 6.46079 6.47597 6.49025 6.54490 6.56862 6.57931 6.59818 6.76668 6.78680 14.71862 49.98833 50.01554 50.02069 50.02539 50.03122 50.04726 50.06155 50.10098 50.11075 66.97014 66.98530 66.98878 1-A. 0.0584 2.8450 -0.5737 2.9029 -117.5674 -99.7292 -107.9546 0.8893 -0.6277 -0.8583 -9.1503 8.6879 0.4624 0.8893 -0.6277 -0.8583 -15.0861 67.5751 -15.6976 16.1541 -53.9870 -36.7146 -1.5882 0.7916 -6.0702 -0.1010 -2211.9802 -1473.4137 -961.5129 5.3314 22.5956 31.4719 -23.0094 0.5647 37.2124 -662.6338 -655.5136 -487.0677 34.4279 -17.5147 -1.3583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5957,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; 0.000000 1.436894 0.000000 1.399310 2.300373 0.000000 1.435206 2.315454 2.319802 0.000000 1.453664 2.385801 2.370530 2.328429 0.000000 2.026777 2.696167 2.548924 3.192403 0.978660 0.000000 4.035378 4.416382 5.293864 3.997009 3.064220 3.601880 0.000000 4.076030 3.735697 5.452341 4.133525 3.638548 4.113132 2.111528 0.000000 4.254247 3.577029 5.196636 5.197990 3.704782 3.423164 3.969427 3.009463 0.000000 3.792842 3.932084 5.037906 2.820987 4.005962 4.916632 3.235182 2.934789 5.468084 0.000000 3.883729 3.711387 5.215918 3.214847 4.038547 4.849328 3.081205 2.185052 4.797531 0.971545 0.000000 3.396581 4.672141 3.977035 2.982235 2.777343 3.484290 3.377607 4.910529 6.122637 4.015990 4.579264 0.000000 2.655714 3.916179 3.293456 2.622193 1.834017 2.503630 3.048206 4.421262 5.263079 3.991936 4.382975 0.980997 0.000000 2.916917 3.183922 4.101799 1.861336 3.333326 4.264828 3.365382 3.174877 5.253165 0.972553 1.538136 3.547082 3.425234 0.000000 3.141862 4.427967 3.650406 2.409264 2.961163 3.775564 3.863064 5.084405 6.417352 3.684543 4.364069 0.964460 1.503918 3.101284 0.000000 4.491244 3.911739 5.857858 4.430874 4.336936 4.841985 3.030340 0.999454 3.438841 2.907648 1.975580 5.628303 5.179899 3.259907 5.668698 0.000000 5.424917 4.865470 6.799553 5.321098 5.168468 5.644849 3.387190 1.568170 3.938492 3.479759 2.577098 6.276974 5.891948 4.007861 6.376239 0.961215 0.000000 3.695261 3.850176 4.960733 3.958924 2.715995 3.088745 0.985561 1.659514 2.984655 3.524127 3.164574 3.841772 3.277111 3.526656 4.280984 2.654433 3.120368 0.000000 2.763184 3.090674 3.985848 3.182544 1.727160 2.172081 1.546556 2.172401 2.961489 3.448531 3.225924 3.267772 2.547158 3.179196 3.642846 3.063557 3.737987 0.990865 0.000000 4.557506 4.155529 5.442679 5.537891 3.715460 3.303508 3.829275 3.364370 0.983080 5.873238 5.280786 5.982173 5.121166 5.667057 6.413913 3.989814 4.409904 2.879729 2.915146 0.000000 4.376190 4.168660 5.405440 5.171156 3.379063 3.157646 2.914702 2.728440 1.531617 5.246940 4.700763 5.326286 4.540911 5.124583 5.812075 3.509360 3.891127 2.002584 2.227000 0.971237 0.000000 3.587438 3.729402 3.788003 4.916986 2.797314 1.847295 4.782065 5.017714 3.091389 6.495906 6.241387 5.202806 4.234710 5.914119 5.586519 5.718822 6.424910 4.051712 3.402142 2.751147 3.084252 0.000000 3.848434 3.758296 4.343583 5.095020 2.985576 2.193632 4.365352 4.393396 2.210502 6.259139 5.879986 5.441611 4.485782 5.797241 5.860125 5.087083 5.714575 3.528800 3.069113 1.776162 2.216870 0.986910 0.000000 3.562328 3.475890 3.571646 4.978160 3.155880 2.272917 5.417349 5.366951 3.251838 6.734860 6.453249 5.731269 4.754981 6.088050 5.979005 5.941255 6.700434 4.640768 3.940667 3.158798 3.653980 0.962031 1.550022 0.000000 4.623159 5.285779 5.787864 4.036524 3.913400 4.679753 1.808841 3.375825 5.687923 2.847307 3.184798 2.838600 3.068144 3.138860 3.194839 4.021979 4.311376 2.747503 2.966045 5.610319 4.714015 6.180529 5.943303 6.788429 0.000000 4.298883 4.831148 5.523367 3.526542 3.881896 4.745356 2.120015 3.061878 5.616655 1.894797 2.329638 3.085417 3.265794 2.304769 3.158539 3.518107 3.879799 2.880601 3.015930 5.708875 4.877397 6.326158 6.082907 6.817513 0.978836 0.000000 4.207144 5.103755 5.222289 3.628877 3.471034 4.247501 2.184534 3.901934 5.857011 3.157282 3.636149 1.893878 2.267279 3.168323 2.339827 4.604964 5.034703 3.016048 2.938101 5.734001 4.888930 5.852159 5.768000 6.463100 0.978049 1.533922 0.000000 3.924942 2.768720 4.911753 4.663420 3.997773 4.006879 4.509806 2.914743 1.817701 4.806963 4.054238 6.414158 5.621377 4.568130 6.443898 2.845035 3.511647 3.636606 3.491408 2.787046 3.069435 4.148425 3.536290 3.986015 5.939060 5.564777 6.153273 0.000000 4.092973 3.045830 5.253607 4.553206 4.133390 4.336400 4.061495 2.192526 2.250595 4.147715 3.304192 6.244217 5.550917 4.077757 6.258814 1.925815 2.578068 3.289162 3.326941 3.135095 3.145705 4.758981 4.112300 4.728936 5.391011 4.951834 5.730040 0.972768 0.000000 3.041508 1.809114 3.979094 3.840816 3.335305 3.404214 4.407224 3.071809 2.253097 4.429662 3.819848 5.808134 5.005410 4.016124 5.753857 3.092398 3.922928 3.595821 3.202604 3.109870 3.320368 3.794590 3.389125 3.558153 5.691834 5.277867 5.775255 0.973552 1.525192 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0048,-1.5972,-.8015;-.8789,-.8441,-1.6481;-.2815,-2.9573,-.9632;1.347,-1.3273,-1.232;-.1019,-1.1702,.5839;-.9532,-1.4486,.9784;1.0251,1.5021,1.5729;.0304,2.4096,-.0536;-2.7666,1.3973,.4032;2.4148,1.2816,-1.3403;1.6446,1.8681,-1.4231;2.4883,-1.5416,1.5149;1.5176,-1.4998,1.379;2.0505,.3845,-1.4313;2.79,-1.8044,.6374;.0292,2.8922,-.9288;.1232,3.8259,-.7205;.0811,1.4445,1.2955;-.0046,.5053,.9914;-2.7919,1.2668,1.3773;-1.8884,1.4906,1.6546;-2.7141,-1.4787,1.5358;-2.853,-.5016,1.5315;-3.1876,-1.8068,.7653;2.8175,1.2776,1.4784;2.849,1.3507,.5028;2.8564,.3125,1.632;-2.3888,1.4604,-1.3736;-1.6519,2.0935,-1.4237;-1.958,.6042,-1.5445; 0.4872584 0.4398062 0.3509957 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 2.29714808e-02 1.11932824e+00 -2.25718196e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002477251 0.000631341 -0.002805356 0.004864666 0.000733631 0.008598714 -0.003427976 -0.007689945 -0.002974957 -0.004081437 0.008546084 -0.001828952 0.003317285 0.001782081 -0.002358864 -0.001523266 0.000258807 -0.000150242 0.000897038 0.000225952 -0.000195647 0.001579438 0.000277015 -0.001201025 -0.000739435 0.000984929 0.002126525 0.000045856 0.003426934 -0.002864674 0.002309918 0.000044077 0.003493564 0.001724465 0.003004652 -0.002872706 0.001699894 -0.002872677 0.003902307 -0.002222172 -0.006108817 0.000093121 -0.004118766 -0.000797963 0.000902296 -0.003279092 -0.001417853 0.001779016 0.001648111 0.002756331 0.001154960 0.003118331 -0.000237778 0.000801609 -0.001945805 -0.002999140 -0.001215615 0.001837274 -0.002595292 -0.000620913 -0.000925629 0.004110193 -0.002383866 0.000742400 -0.000431692 -0.002571837 0.001717955 0.000161260 0.001173843 -0.001534570 -0.002521178 0.002122002 0.002257655 0.001903812 -0.000903583 -0.002465457 0.000881124 0.001625439 -0.001044474 -0.001576842 -0.002347731 0.003186686 -0.000991019 0.001052106 -0.001122725 0.003280760 0.000248358 -0.004993418 -0.002768787 -0.001777893 0.008598714 0.002713228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50006466630 -1012.50006554441 -0.000000878116 -1012.50006554596 -0.000000001548 -1012.50006555366 -0.000000007703 -1012.50006555389 -0.000000000233 -1012.50006555396 -0.000000000062 -1012.50006555 6 1.009386531627e+03 -4.581746019937e+03 1.477856312952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT27312.900S Tue Aug 1 18:49:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.020774 -0.479617 -0.406732 -0.476066 -0.997522 0.437847 0.440821 0.457214 0.371764 -0.625606 0.338876 -0.615967 0.345776 0.288870 0.249797 -0.775746 0.262982 -0.879999 0.410290 -0.662838 0.290013 -0.689557 0.423846 0.262509 -0.731208 0.354447 0.389834 -0.659033 0.352827 0.301403 -1.00000 -24.51996 -24.51501 -24.50418 -19.03636 -19.01692 -19.01320 -19.00871 -19.00771 -19.00722 -19.00621 -18.99835 -18.99420 -6.72661 -1.06702 -1.02716 -1.01971 -0.92919 -0.91202 -0.90586 -0.90039 -0.89843 -0.89621 -0.88789 -0.88230 -0.87308 -0.45396 -0.44915 -0.42815 -0.42642 -0.42332 -0.41691 -0.41344 -0.40958 -0.40523 -0.39349 -0.37009 -0.36557 -0.33461 -0.31909 -0.30575 -0.29797 -0.29402 -0.29269 -0.28597 -0.28446 -0.27998 -0.27364 -0.27311 -0.25570 -0.25287 -0.23916 -0.23353 -0.23186 -0.21864 -0.21447 -0.20690 -0.20511 -0.20268 -0.20033 -0.19497 -0.19247 0.09640 0.11554 0.12229 0.14069 0.15410 0.17346 0.17854 0.18944 0.19565 0.20595 0.22324 0.22566 0.22962 0.23828 0.23898 0.24487 0.24756 0.25725 0.25848 0.26941 0.27531 0.28327 0.29308 0.29861 0.30439 0.30702 0.31182 0.31407 0.31815 0.32428 0.32865 0.33474 0.33890 0.34060 0.34496 0.34714 0.35066 0.35550 0.36690 0.37209 0.37279 0.37622 0.37985 0.38090 0.38868 0.39529 0.40006 0.40594 0.41389 0.42108 0.42819 0.43327 0.43781 0.45067 0.45494 0.46106 0.47809 0.48680 0.49573 0.50681 0.52426 0.52948 0.53356 0.54134 0.56699 0.57079 0.59132 0.60187 0.60765 0.62317 0.62924 0.63521 0.64095 0.64440 0.65279 0.65642 0.66799 0.67416 0.68094 0.68609 0.69635 0.70109 0.71163 0.72959 0.74275 0.74853 0.75573 0.76415 0.77114 0.77230 0.80265 0.81013 0.85900 0.91409 1.05453 1.06855 1.07894 1.08415 1.09325 1.10111 1.10756 1.11055 1.11703 1.12362 1.12955 1.13084 1.14003 1.14444 1.15218 1.15766 1.17680 1.18303 1.19572 1.19733 1.20096 1.21191 1.21493 1.24124 1.25511 1.26275 1.29034 1.31370 1.34651 1.36347 1.37755 1.38934 1.39485 1.39854 1.41200 1.42415 1.43078 1.44179 1.45844 1.46539 1.46911 1.48133 1.48869 1.49506 1.50228 1.50711 1.50986 1.52614 1.53165 1.53905 1.54812 1.55788 1.56361 1.57050 1.57305 1.58599 1.58875 1.59871 1.61276 1.62145 1.63568 1.63955 1.65113 1.65886 1.67682 1.67814 1.70998 1.72093 1.74502 1.75860 1.77356 1.78809 1.80828 1.82683 1.83841 1.85292 1.86056 1.86815 1.89145 1.89932 1.91560 1.92476 1.95354 2.00469 2.11151 2.12988 2.14109 2.15542 2.21450 2.21993 2.27306 2.31192 2.32300 2.34708 2.35138 2.37206 2.38548 2.39574 2.41124 2.43275 2.48223 2.49832 2.49996 2.52673 2.53783 2.56252 2.61230 2.65556 2.69372 2.70726 2.74668 2.76736 2.77606 2.81837 2.82771 2.83740 2.84183 2.86224 2.87958 2.89088 2.90329 2.95826 2.97042 3.00035 3.17172 3.19706 3.20401 3.21572 3.22070 3.22765 3.23353 3.24023 3.24246 3.24783 3.25613 3.26350 3.27105 3.27871 3.28637 3.28994 3.32585 3.33623 3.35857 3.40119 3.43156 3.44424 3.45819 3.46220 3.47582 3.48205 3.50950 3.65386 3.78904 3.80480 3.82300 3.83153 3.84650 3.85361 3.86439 3.89755 3.91396 3.93625 3.94363 3.95681 3.97344 3.98110 4.00525 4.01470 4.02081 4.02830 4.03471 4.03957 4.04407 4.05513 4.06570 4.09139 4.10629 4.13787 4.22644 4.34529 4.37155 4.49781 4.78421 4.79476 5.12959 5.13160 5.14189 5.15237 5.16020 5.17016 5.17763 5.23197 5.29990 5.46447 5.47909 5.49264 5.50823 5.53179 5.53747 5.57833 5.60054 5.61977 5.74300 5.76158 5.77020 5.78088 5.78615 5.79690 5.80272 5.81435 5.85077 6.45803 6.48236 6.49087 6.54598 6.56510 6.58229 6.60568 6.77531 6.80216 14.69325 49.98229 50.00783 50.01982 50.02707 50.02909 50.05727 50.06156 50.09558 50.10739 66.96567 66.98214 66.98919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.004231 -0.475803 -0.385699 -0.479359 -0.979965 0.454227 0.433391 0.422163 0.356618 -0.630174 0.336092 -0.603434 0.337218 0.281199 0.249977 -0.742700 0.264365 -0.855246 0.399311 -0.657003 0.296832 -0.682655 0.407660 0.252109 -0.713706 0.347340 0.373568 -0.638728 0.330314 0.297857 -1.00000 -2.37055307e-01 1.04029895e+00 -2.81587038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6025 2.6442 -0.7157 2.8048 -117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816 -9.3845 9.4963 -0.1118 1.1055 -0.7706 -1.2816 -10.9478 70.5782 -16.8674 0.9256 -55.8811 -37.4506 0.5361 0.8962 -7.4066 -2.6169 -2161.2021 -1430.8265 -964.0527 19.6155 4.0875 10.4978 -31.7601 -2.7745 32.3351 -655.8225 -651.7105 -485.2942 36.7549 -12.2743 -8.3738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000656 7.074E-9 8.55E-6 -1.4802451,2.7514658,-1.2712207,4.0664674,-1.2534616,5.232884 C01 [X(B1F3H17O9)] 0.4144404 0.6894997 0.7553394 -0.000027624 -0.000007654 0.000012871 -0.000007634 0.000000466 -0.000001875 0.000009277 0.000009909 0.000001774 0.000010413 -0.000009153 0.000002379 -0.000007013 -0.000001198 0.000003448 0.000011687 0.000004621 -0.000018323 0.000015454 -0.000010096 -0.000009193 -0.000005884 0.000015226 0.000006635 -0.000003363 0.000007771 0.000006766 0.000007654 0.000002317 -0.000003723 0.000002468 -0.000009213 0.000006153 -0.000008405 -0.000005597 0.000005558 0.000006693 -0.000009645 -0.000004077 0.000001558 0.000007248 -0.000001746 0.000000864 -0.000001762 -0.000001250 0.000019411 -0.000002727 0.000001011 -0.000006311 0.000004886 -0.000004327 -0.000025429 -0.000000157 0.000011217 0.000015196 -0.000003772 -0.000013214 -0.000001694 0.000006518 0.000000091 0.000003116 -0.000002443 0.000002805 -0.000000712 0.000014109 0.000007648 0.000002851 -0.000017402 -0.000005538 -0.000004199 0.000000899 0.000001319 -0.000012006 -0.000009245 0.000004129 -0.000005930 0.000004842 -0.000001406 0.000010317 0.000016641 -0.000001160 0.000000614 -0.000005207 -0.000002597 -0.000000261 -0.000002385 -0.000008893 -0.000001110 0.000002203 0.000003521 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5956,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF47 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5957,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; Optimization acidity/ CONF47 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF47/opt-b3lyp.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 1 1 1 1 2 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 16 16 18 20 20 22 22 25 25 28 28 2 3 4 5 30 14 6 13 19 22 18 25 16 18 20 28 11 14 26 16 13 15 27 17 29 19 21 23 23 24 26 27 29 30 1.4369 1.3993 1.4352 1.4537 1.8091 1.8613 0.9787 1.834 1.7272 1.8473 0.9856 1.8088 0.9995 1.6595 0.9831 1.8177 0.9715 0.9726 1.8948 1.9756 0.981 0.9645 1.8939 0.9612 1.9258 0.9909 0.9712 1.7762 0.9869 0.962 0.9788 0.978 0.9728 0.9736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 1 6 6 13 5 18 11 11 14 10 13 13 15 5 8 8 8 11 11 17 7 7 8 9 9 21 6 6 23 7 7 26 10 12 9 9 29 16 1 1 1 1 1 1 2 4 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 26 27 28 28 28 29 3 4 5 4 5 5 30 14 6 13 19 13 19 19 22 25 14 26 26 16 15 27 27 12 11 17 29 17 29 29 8 19 19 21 23 23 23 24 24 26 27 27 25 25 29 30 30 28 108.3948 107.4503 111.2522 109.8458 112.3682 107.4121 138.8234 123.9529 111.3725 107.1923 120.373 122.8412 103.2891 91.2781 162.8346 157.9877 104.5923 104.0379 102.1522 160.0166 101.2521 99.1585 105.2003 160.2971 88.1517 106.2083 91.4811 118.5408 115.7518 122.9511 102.9531 102.98 107.4012 103.2013 102.6558 103.6886 96.702 103.4737 105.363 94.2827 98.8393 103.2305 163.6171 161.5548 103.3219 103.4731 103.1879 156.6226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 20 4 5 20 2 16 20 4 5 20 2 8 9 14 19 23 30 8 9 14 19 23 30 18 28 10 18 22 28 18 28 10 18 22 28 2 3 7 9 2 7 2 3 7 9 2 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1942 169.4223 182.8448 170.7186 168.2319 176.6998 186.9576 175.3429 176.3307 173.8591 177.464 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 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 13 19 1 6 19 1 1 6 6 13 13 5 5 25 25 18 18 11 11 17 17 29 29 9 9 21 21 21 21 23 23 14 26 11 14 10 10 10 15 27 13 15 8 11 17 7 27 7 26 9 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 12 12 12 12 16 16 16 25 25 25 25 28 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 28 28 10 10 6 6 6 13 13 13 18 18 18 18 18 18 22 22 18 18 25 25 18 18 18 18 18 18 22 22 22 22 28 28 28 28 11 11 26 26 16 16 16 13 13 27 27 29 29 29 26 26 27 27 29 29 30 30 30 14 14 14 6 13 19 6 13 19 6 13 19 9 29 11 26 22 22 22 12 12 12 7 8 7 8 7 8 23 24 8 19 26 27 7 19 7 19 7 19 6 24 6 24 29 30 29 30 16 16 25 25 8 17 29 5 5 25 25 28 28 28 10 10 12 12 16 16 132.8908 -108.4521 8.8591 52.6422 170.3607 -67.1457 71.143 -151.9134 -49.8851 -50.6053 86.3383 -171.6334 -171.5225 -34.579 67.4493 -30.2226 74.7912 -23.8517 82.0965 -90.9564 139.9648 39.6106 44.0936 174.9189 -78.3392 -97.7616 10.6783 136.431 -115.1291 12.5956 121.0355 -21.6619 85.9435 -66.1291 45.4591 32.669 -71.4487 46.9663 -60.4626 -71.6085 -179.0373 162.7935 55.3646 70.7075 -33.2249 -35.1586 -139.091 -26.6701 79.2578 -131.9339 -26.006 82.8026 -24.0143 62.0674 -46.5645 -9.571 97.9081 -100.3242 -40.1263 67.5033 -35.5531 68.8425 -15.5548 73.1072 -126.0122 -30.0896 70.0416 46.8939 -49.6635 46.2798 -61.2621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00025 0.00049 0.00054 0.00062 0.00074 0.00077 0.00133 0.00208 0.00287 0.00326 0.00344 0.00438 0.00535 0.00576 0.00627 0.00696 0.00725 0.00827 0.00871 0.00926 0.00954 0.00977 0.01091 0.01114 0.01202 0.01254 0.01313 0.01347 0.01414 0.01426 0.01475 0.01548 0.01640 0.01664 0.01739 0.01860 0.01918 0.01949 0.02081 0.02114 0.02182 0.02364 0.02395 0.02547 0.02653 0.02775 0.02977 0.04080 0.04466 0.05098 0.05236 0.05538 0.05826 0.06170 0.06674 0.07680 0.08019 0.08764 0.08967 0.09308 0.10195 0.11307 0.20355 0.22953 0.24707 0.35229 0.36900 0.38954 0.40240 0.42939 0.44156 0.44934 0.45380 0.45899 0.46090 0.46828 0.47860 0.48412 0.48999 0.49515 0.53202 0.53915 0.54202 Angle between quadratic step and forces= 75.38 degrees. 1 2 0.00077875 0.00000080 0.00000124 0.00000030 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.71534 2.64431 2.71215 2.74703 3.41873 3.51742 1.84940 3.46579 3.26386 3.49088 1.86244 3.41821 1.88869 3.13603 1.85775 3.43496 1.83595 1.83786 3.58065 3.73330 1.85382 1.82257 3.57891 1.81643 3.63926 1.87246 1.83537 3.35646 1.86499 1.81798 1.84973 1.84825 1.83827 1.83975 1.89185 1.87536 1.94172 1.91717 1.96119 1.87469 2.42293 2.16339 1.94382 1.87086 2.10091 2.14398 1.80274 1.59310 2.84200 2.75741 1.82548 1.81580 1.78289 2.79282 1.76718 1.73064 1.83609 2.79771 1.53854 1.85368 1.59665 2.06893 2.02025 2.14590 1.79687 1.79734 1.87450 1.80120 1.79168 1.80971 1.68777 1.80596 1.83893 1.64554 1.72507 1.80171 2.85566 2.81966 1.80331 1.80595 1.80097 2.73358 3.03546 2.97045 2.95698 3.19124 2.97960 2.93620 3.08399 3.26302 3.06031 3.07755 3.03441 3.09733 2.31938 -1.89285 0.15462 0.91878 2.97336 -1.17191 1.24168 -2.65139 -0.87066 -0.88323 1.50689 -2.99557 -2.99363 -0.60352 1.17721 -0.52748 1.30535 -0.41629 1.43285 -1.58749 2.44285 0.69134 0.76958 3.05291 -1.36728 -1.70626 0.18637 2.38117 -2.00938 0.21983 2.11247 -0.37807 1.50000 -1.15417 0.79341 0.57018 -1.24702 0.81972 -1.05527 -1.24980 -3.12479 2.84128 0.96630 1.23408 -0.57988 -0.61363 -2.42760 -0.46548 1.38331 -2.30268 -0.45389 1.44518 -0.41913 1.08328 -0.81270 -0.16705 1.70882 -1.75099 -0.70034 1.17815 -0.62052 1.20153 -0.27148 1.27596 -2.19933 -0.52516 1.22246 0.81845 -0.86679 0.80774 -1.06923 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00005 -0.00006 0.00007 -0.00002 0.00048 -0.00001 0.00026 -0.00000 0.00011 -0.00007 0.00085 -0.00006 0.00020 0.00002 -0.00046 0.00001 -0.00002 -0.00037 -0.00025 -0.00002 0.00000 0.00121 -0.00001 -0.00042 -0.00001 -0.00003 0.00068 -0.00007 0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00010 -0.00006 -0.00003 0.00019 -0.00086 0.00006 0.00011 0.00035 -0.00025 -0.00037 0.00013 -0.00038 -0.00063 0.00006 0.00034 0.00006 0.00016 -0.00006 0.00003 -0.00006 -0.00059 -0.00035 0.00013 0.00049 -0.00074 -0.00146 0.00200 0.00016 0.00001 0.00064 0.00004 -0.00020 0.00002 0.00039 -0.00112 -0.00001 -0.00004 0.00005 0.00007 0.00012 -0.00049 -0.00049 0.00024 0.00010 0.00022 -0.00052 -0.00000 -0.00004 0.00003 -0.00036 0.00017 0.00020 -0.00016 0.00013 0.00029 -0.00023 0.00049 -0.00023 -0.00015 -0.00019 -0.00016 -0.00015 -0.00017 0.00038 0.00019 0.00057 0.00039 0.00020 0.00058 0.00032 0.00013 0.00051 0.00008 -0.00033 0.00031 0.00068 0.00421 0.00423 0.00442 -0.00033 -0.00037 -0.00078 -0.00048 -0.00014 -0.00046 -0.00012 -0.00019 0.00014 -0.00453 -0.00465 0.00085 0.00160 -0.00168 -0.00174 0.00115 0.00088 0.00205 0.00178 -0.00032 -0.00059 0.00065 0.00179 0.00069 0.00183 -0.00037 -0.00031 -0.00037 -0.00031 0.00396 0.00376 -0.00094 -0.00114 -0.00376 -0.00391 -0.00418 0.00070 0.00063 -0.00031 -0.00038 0.00019 0.00002 -0.00085 0.00065 0.00069 0.00028 0.00030 0.00016 0.00002 0.00001 -0.00005 -0.00006 0.00007 -0.00002 0.00048 -0.00001 0.00026 -0.00000 0.00011 -0.00007 0.00085 -0.00006 0.00020 0.00002 -0.00046 0.00001 -0.00002 -0.00037 -0.00025 -0.00002 0.00000 0.00121 -0.00001 -0.00042 -0.00001 -0.00003 0.00068 -0.00007 0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00010 -0.00006 -0.00003 0.00019 -0.00086 0.00006 0.00011 0.00035 -0.00025 -0.00037 0.00013 -0.00038 -0.00063 0.00006 0.00033 0.00006 0.00015 -0.00006 0.00003 -0.00006 -0.00059 -0.00035 0.00013 0.00049 -0.00074 -0.00146 0.00200 0.00016 0.00001 0.00064 0.00004 -0.00020 0.00002 0.00039 -0.00112 -0.00001 -0.00004 0.00005 0.00007 0.00012 -0.00049 -0.00049 0.00024 0.00010 0.00022 -0.00052 -0.00000 -0.00004 0.00003 -0.00036 0.00017 0.00020 -0.00016 0.00013 0.00029 -0.00023 0.00049 -0.00023 -0.00015 -0.00019 -0.00016 -0.00015 -0.00017 0.00038 0.00019 0.00057 0.00039 0.00020 0.00058 0.00032 0.00013 0.00051 0.00008 -0.00033 0.00031 0.00068 0.00421 0.00423 0.00442 -0.00033 -0.00037 -0.00078 -0.00048 -0.00014 -0.00046 -0.00012 -0.00019 0.00014 -0.00453 -0.00465 0.00085 0.00160 -0.00168 -0.00174 0.00115 0.00088 0.00205 0.00178 -0.00032 -0.00059 0.00065 0.00179 0.00069 0.00183 -0.00037 -0.00031 -0.00037 -0.00031 0.00396 0.00376 -0.00094 -0.00114 -0.00376 -0.00391 -0.00418 0.00070 0.00063 -0.00031 -0.00038 0.00019 0.00002 -0.00086 0.00065 0.00069 0.00028 0.00030 0.00016 0.00002 2.71534 2.64426 2.71209 2.74710 3.41871 3.51789 1.84939 3.46605 3.26385 3.49099 1.86237 3.41906 1.88864 3.13623 1.85778 3.43450 1.83596 1.83784 3.58028 3.73305 1.85380 1.82257 3.58012 1.81642 3.63884 1.87245 1.83534 3.35714 1.86492 1.81799 1.84974 1.84817 1.83826 1.83974 1.89184 1.87530 1.94177 1.91727 1.96114 1.87467 2.42312 2.16253 1.94387 1.87097 2.10125 2.14374 1.80236 1.59323 2.84162 2.75678 1.82554 1.81614 1.78295 2.79297 1.76712 1.73067 1.83603 2.79712 1.53819 1.85381 1.59714 2.06819 2.01879 2.14790 1.79703 1.79735 1.87515 1.80125 1.79148 1.80973 1.68816 1.80484 1.83892 1.64550 1.72512 1.80178 2.85578 2.81917 1.80282 1.80619 1.80107 2.73380 3.03494 2.97045 2.95693 3.19128 2.97925 2.93637 3.08419 3.26286 3.06044 3.07784 3.03418 3.09782 2.31915 -1.89300 0.15443 0.91862 2.97321 -1.17209 1.24206 -2.65120 -0.87009 -0.88284 1.50709 -2.99498 -2.99331 -0.60339 1.17773 -0.52740 1.30502 -0.41598 1.43354 -1.58328 2.44708 0.69575 0.76925 3.05255 -1.36806 -1.70674 0.18623 2.38071 -2.00950 0.21964 2.11261 -0.38261 1.49534 -1.15332 0.79501 0.56850 -1.24876 0.82087 -1.05439 -1.24775 -3.12301 2.84097 0.96571 1.23472 -0.57810 -0.61295 -2.42577 -0.46585 1.38300 -2.30305 -0.45420 1.44913 -0.41537 1.08234 -0.81384 -0.17081 1.70491 -1.75517 -0.69963 1.17879 -0.62083 1.20114 -0.27129 1.27598 -2.20018 -0.52452 1.22315 0.81873 -0.86650 0.80789 -1.06920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003999 0.000779 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.037941e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1082.0376116848 30 30 30 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=141 Grimme-D3(BJ) -0.0345018807 0.000000 1.436894 0.000000 1.399310 2.300373 0.000000 1.435206 2.315454 2.319802 0.000000 1.453664 2.385801 2.370530 2.328429 0.000000 2.026777 2.696167 2.548924 3.192403 0.978660 0.000000 4.035378 4.416382 5.293864 3.997009 3.064220 3.601880 0.000000 4.076030 3.735697 5.452341 4.133525 3.638548 4.113132 2.111528 0.000000 4.254247 3.577029 5.196636 5.197990 3.704782 3.423164 3.969427 3.009463 0.000000 3.792842 3.932084 5.037906 2.820987 4.005962 4.916632 3.235182 2.934789 5.468084 0.000000 3.883729 3.711387 5.215918 3.214847 4.038547 4.849328 3.081205 2.185052 4.797531 0.971545 0.000000 3.396581 4.672141 3.977035 2.982235 2.777343 3.484290 3.377607 4.910529 6.122637 4.015990 4.579264 0.000000 2.655714 3.916179 3.293456 2.622193 1.834017 2.503630 3.048206 4.421262 5.263079 3.991936 4.382975 0.980997 0.000000 2.916917 3.183922 4.101799 1.861336 3.333326 4.264828 3.365382 3.174877 5.253165 0.972553 1.538136 3.547082 3.425234 0.000000 3.141862 4.427967 3.650406 2.409264 2.961163 3.775564 3.863064 5.084405 6.417352 3.684543 4.364069 0.964460 1.503918 3.101284 0.000000 4.491244 3.911739 5.857858 4.430874 4.336936 4.841985 3.030340 0.999454 3.438841 2.907648 1.975580 5.628303 5.179899 3.259907 5.668698 0.000000 5.424917 4.865470 6.799553 5.321098 5.168468 5.644849 3.387190 1.568170 3.938492 3.479759 2.577098 6.276974 5.891948 4.007861 6.376239 0.961215 0.000000 3.695261 3.850176 4.960733 3.958924 2.715995 3.088745 0.985561 1.659514 2.984655 3.524127 3.164574 3.841772 3.277111 3.526656 4.280984 2.654433 3.120368 0.000000 2.763184 3.090674 3.985848 3.182544 1.727160 2.172081 1.546556 2.172401 2.961489 3.448531 3.225924 3.267772 2.547158 3.179196 3.642846 3.063557 3.737987 0.990865 0.000000 4.557506 4.155529 5.442679 5.537891 3.715460 3.303508 3.829275 3.364370 0.983080 5.873238 5.280786 5.982173 5.121166 5.667057 6.413913 3.989814 4.409904 2.879729 2.915146 0.000000 4.376190 4.168660 5.405440 5.171156 3.379063 3.157646 2.914702 2.728440 1.531617 5.246940 4.700763 5.326286 4.540911 5.124583 5.812075 3.509360 3.891127 2.002584 2.227000 0.971237 0.000000 3.587438 3.729402 3.788003 4.916986 2.797314 1.847295 4.782065 5.017714 3.091389 6.495906 6.241387 5.202806 4.234710 5.914119 5.586519 5.718822 6.424910 4.051712 3.402142 2.751147 3.084252 0.000000 3.848434 3.758296 4.343583 5.095020 2.985576 2.193632 4.365352 4.393396 2.210502 6.259139 5.879986 5.441611 4.485782 5.797241 5.860125 5.087083 5.714575 3.528800 3.069113 1.776162 2.216870 0.986910 0.000000 3.562328 3.475890 3.571646 4.978160 3.155880 2.272917 5.417349 5.366951 3.251838 6.734860 6.453249 5.731269 4.754981 6.088050 5.979005 5.941255 6.700434 4.640768 3.940667 3.158798 3.653980 0.962031 1.550022 0.000000 4.623159 5.285779 5.787864 4.036524 3.913400 4.679753 1.808841 3.375825 5.687923 2.847307 3.184798 2.838600 3.068144 3.138860 3.194839 4.021979 4.311376 2.747503 2.966045 5.610319 4.714015 6.180529 5.943303 6.788429 0.000000 4.298883 4.831148 5.523367 3.526542 3.881896 4.745356 2.120015 3.061878 5.616655 1.894797 2.329638 3.085417 3.265794 2.304769 3.158539 3.518107 3.879799 2.880601 3.015930 5.708875 4.877397 6.326158 6.082907 6.817513 0.978836 0.000000 4.207144 5.103755 5.222289 3.628877 3.471034 4.247501 2.184534 3.901934 5.857011 3.157282 3.636149 1.893878 2.267279 3.168323 2.339827 4.604964 5.034703 3.016048 2.938101 5.734001 4.888930 5.852159 5.768000 6.463100 0.978049 1.533922 0.000000 3.924942 2.768720 4.911753 4.663420 3.997773 4.006879 4.509806 2.914743 1.817701 4.806963 4.054238 6.414158 5.621377 4.568130 6.443898 2.845035 3.511647 3.636606 3.491408 2.787046 3.069435 4.148425 3.536290 3.986015 5.939060 5.564777 6.153273 0.000000 4.092973 3.045830 5.253607 4.553206 4.133390 4.336400 4.061495 2.192526 2.250595 4.147715 3.304192 6.244217 5.550917 4.077757 6.258814 1.925815 2.578068 3.289162 3.326941 3.135095 3.145705 4.758981 4.112300 4.728936 5.391011 4.951834 5.730040 0.972768 0.000000 3.041508 1.809114 3.979094 3.840816 3.335305 3.404214 4.407224 3.071809 2.253097 4.429662 3.819848 5.808134 5.005410 4.016124 5.753857 3.092398 3.922928 3.595821 3.202604 3.109870 3.320368 3.794590 3.389125 3.558153 5.691834 5.277867 5.775255 0.973552 1.525192 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0048,-1.5972,-.8015;-.8789,-.8441,-1.6481;-.2815,-2.9573,-.9632;1.347,-1.3273,-1.232;-.1019,-1.1702,.5839;-.9532,-1.4486,.9784;1.0251,1.5021,1.5729;.0304,2.4096,-.0536;-2.7666,1.3973,.4032;2.4148,1.2816,-1.3403;1.6446,1.8681,-1.4231;2.4883,-1.5416,1.5149;1.5176,-1.4998,1.379;2.0505,.3845,-1.4313;2.79,-1.8044,.6374;.0292,2.8922,-.9288;.1232,3.8259,-.7205;.0811,1.4445,1.2955;-.0046,.5053,.9914;-2.7919,1.2668,1.3773;-1.8884,1.4906,1.6546;-2.7141,-1.4787,1.5358;-2.853,-.5016,1.5315;-3.1876,-1.8068,.7653;2.8175,1.2776,1.4784;2.849,1.3507,.5028;2.8564,.3125,1.632;-2.3888,1.4604,-1.3736;-1.6519,2.0935,-1.4237;-1.958,.6042,-1.5445; 0.4872584 0.4398062 0.3509957 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50006555393 -1012.50006555 1 1.009386529412e+03 -4.581746009713e+03 1.477856304943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.52% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.81D+01 1.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.73D+00 2.12D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 6.31D-02 2.45D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D-04 1.62D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 6.36D-07 7.49D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 6.94D-10 2.80D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 5.94D-13 5.58D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 5.22D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.751 0.718 99.785 0.510 -1.646 89.503 115.045 1.205 118.079 0.897 -0.205 110.033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9196.100S Tue Aug 1 19:08:32 2023 -24.51996 -24.51501 -24.50418 -19.03636 -19.01692 -19.01320 -19.00871 -19.00771 -19.00722 -19.00621 -18.99835 -18.99420 -6.72661 -1.06702 -1.02716 -1.01971 -0.92919 -0.91202 -0.90586 -0.90039 -0.89843 -0.89621 -0.88789 -0.88231 -0.87308 -0.45396 -0.44915 -0.42815 -0.42642 -0.42332 -0.41691 -0.41344 -0.40958 -0.40523 -0.39349 -0.37009 -0.36557 -0.33461 -0.31909 -0.30575 -0.29797 -0.29402 -0.29269 -0.28597 -0.28446 -0.27998 -0.27364 -0.27311 -0.25570 -0.25287 -0.23916 -0.23353 -0.23186 -0.21864 -0.21447 -0.20690 -0.20511 -0.20268 -0.20033 -0.19497 -0.19247 0.09640 0.11554 0.12229 0.14069 0.15410 0.17346 0.17854 0.18944 0.19565 0.20595 0.22324 0.22566 0.22962 0.23828 0.23898 0.24487 0.24756 0.25725 0.25848 0.26941 0.27531 0.28327 0.29308 0.29861 0.30439 0.30702 0.31182 0.31407 0.31815 0.32428 0.32865 0.33474 0.33890 0.34060 0.34496 0.34714 0.35066 0.35550 0.36690 0.37209 0.37279 0.37622 0.37985 0.38090 0.38868 0.39529 0.40006 0.40594 0.41389 0.42108 0.42819 0.43327 0.43781 0.45067 0.45494 0.46106 0.47809 0.48680 0.49573 0.50681 0.52426 0.52948 0.53356 0.54134 0.56699 0.57079 0.59132 0.60187 0.60765 0.62317 0.62924 0.63521 0.64095 0.64440 0.65279 0.65642 0.66799 0.67416 0.68094 0.68609 0.69635 0.70109 0.71163 0.72959 0.74275 0.74853 0.75573 0.76415 0.77114 0.77230 0.80265 0.81013 0.85900 0.91409 1.05453 1.06855 1.07894 1.08415 1.09325 1.10111 1.10756 1.11055 1.11703 1.12362 1.12955 1.13084 1.14003 1.14444 1.15218 1.15766 1.17680 1.18303 1.19572 1.19733 1.20096 1.21191 1.21493 1.24124 1.25511 1.26275 1.29034 1.31370 1.34651 1.36347 1.37755 1.38934 1.39485 1.39854 1.41200 1.42415 1.43078 1.44179 1.45844 1.46539 1.46911 1.48133 1.48869 1.49506 1.50228 1.50711 1.50986 1.52614 1.53165 1.53905 1.54812 1.55788 1.56361 1.57050 1.57305 1.58599 1.58875 1.59871 1.61276 1.62145 1.63568 1.63955 1.65113 1.65886 1.67682 1.67814 1.70998 1.72093 1.74502 1.75860 1.77356 1.78809 1.80828 1.82683 1.83841 1.85292 1.86056 1.86815 1.89145 1.89932 1.91560 1.92476 1.95354 2.00469 2.11151 2.12988 2.14109 2.15542 2.21450 2.21993 2.27306 2.31192 2.32300 2.34708 2.35138 2.37206 2.38548 2.39574 2.41124 2.43275 2.48223 2.49832 2.49996 2.52673 2.53783 2.56252 2.61230 2.65556 2.69372 2.70726 2.74668 2.76735 2.77606 2.81837 2.82771 2.83740 2.84183 2.86224 2.87958 2.89088 2.90329 2.95826 2.97042 3.00035 3.17172 3.19706 3.20401 3.21572 3.22070 3.22765 3.23353 3.24023 3.24246 3.24783 3.25613 3.26350 3.27105 3.27871 3.28637 3.28994 3.32585 3.33623 3.35857 3.40119 3.43156 3.44424 3.45819 3.46220 3.47582 3.48205 3.50950 3.65386 3.78904 3.80480 3.82300 3.83153 3.84650 3.85361 3.86439 3.89755 3.91396 3.93625 3.94363 3.95681 3.97344 3.98110 4.00525 4.01470 4.02081 4.02830 4.03471 4.03957 4.04407 4.05513 4.06570 4.09139 4.10629 4.13787 4.22644 4.34529 4.37155 4.49781 4.78421 4.79476 5.12959 5.13160 5.14189 5.15237 5.16019 5.17016 5.17763 5.23197 5.29990 5.46447 5.47909 5.49264 5.50823 5.53179 5.53747 5.57833 5.60054 5.61977 5.74300 5.76158 5.77020 5.78088 5.78615 5.79690 5.80272 5.81435 5.85077 6.45803 6.48236 6.49087 6.54598 6.56510 6.58229 6.60568 6.77531 6.80216 14.69325 49.98229 50.00783 50.01982 50.02707 50.02909 50.05727 50.06156 50.09558 50.10739 66.96567 66.98214 66.98919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.004231 -0.475803 -0.385699 -0.479359 -0.979965 0.454227 0.433391 0.422163 0.356619 -0.630174 0.336092 -0.603434 0.337218 0.281199 0.249977 -0.742700 0.264365 -0.855246 0.399310 -0.657003 0.296832 -0.682655 0.407660 0.252109 -0.713706 0.347340 0.373568 -0.638728 0.330314 0.297857 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.004231 -0.475803 -0.385699 -0.479359 -0.525738 -0.012883 -0.016240 -0.056172 -0.022544 -0.003553 -0.022886 0.007203 -0.010557 -1.00000 -2.37055320e-01 1.04029907e+00 -2.81587039e-01 1.00750982e+02 7.18442562e-01 9.97852559e+01 5.10452325e-01 -1.64572589e+00 8.95033848e+01 -0.0012 -0.0002 0.0005 0.6172 4.2758 6.1534 23.1493 43.6848 53.4836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1348 43.6821 53.4819 62.2199 64.5673 68.4230 76.8609 81.9930 91.8057 98.9702 139.9093 150.5100 165.2966 169.7098 174.9366 187.7423 200.2680 207.3136 219.1537 225.3931 229.6709 252.2678 271.8150 303.5315 314.8449 326.5682 342.4212 358.9227 384.7042 437.4754 444.7672 458.3909 499.4463 514.2561 523.1242 526.0291 542.7490 551.0497 567.0925 582.0893 616.1259 634.5681 694.4896 711.8284 726.6774 740.7504 752.1193 767.1934 798.2926 858.2862 899.2861 916.2747 938.8733 950.3847 1011.4060 1043.3767 1078.8641 1118.3093 1307.9507 1666.1527 1685.0549 1692.8629 1705.4883 1712.2645 1721.6238 1735.6331 1746.1835 3122.9986 3312.3226 3370.9783 3416.8995 3479.8026 3505.4899 3551.6342 3558.0875 3586.0363 3654.8555 3668.1894 3688.6275 3712.5573 3723.5834 3842.4693 3872.6525 3883.4080 13.2346 6.6052 6.8549 6.4393 7.4241 7.4102 5.9145 6.6251 7.1515 7.1856 6.8074 6.5951 6.3246 6.8853 6.6057 7.0206 6.1394 5.6069 6.9007 6.2326 7.2945 6.4850 6.0343 1.1873 6.3232 1.2997 1.1767 7.2198 4.2154 1.0835 1.1488 1.0763 4.8003 2.8975 3.0632 1.6638 1.0515 1.1583 1.0579 1.0364 1.0548 1.0668 1.0639 1.0573 1.0589 4.0557 1.2741 1.0834 1.0840 1.0684 1.0993 1.0780 2.4046 1.4965 1.5436 2.0280 6.7140 1.0807 1.2176 1.0657 1.0728 1.0706 1.0775 1.0743 1.0689 1.0692 1.0663 1.0681 1.0740 1.0653 1.0583 1.0623 1.0657 1.0586 1.0625 1.0729 1.0470 1.0477 1.0819 1.0664 1.0827 1.0650 1.0667 1.0658 0.0042 0.0074 0.0116 0.0147 0.0182 0.0204 0.0206 0.0262 0.0355 0.0415 0.0785 0.0880 0.1018 0.1168 0.1191 0.1458 0.1451 0.1420 0.1953 0.1866 0.2267 0.2432 0.2627 0.0645 0.3693 0.0817 0.0813 0.5480 0.3676 0.1222 0.1339 0.1332 0.7055 0.4515 0.4939 0.2713 0.1825 0.2072 0.2005 0.2069 0.2359 0.2531 0.3023 0.3157 0.3294 1.3112 0.4246 0.3757 0.4070 0.4637 0.5238 0.5332 1.2488 0.7964 0.9304 1.3008 4.6043 0.7963 1.2272 1.7431 1.7948 1.8076 1.8466 1.8558 1.8667 1.8978 1.9157 6.1375 6.9426 7.1321 7.2801 7.5787 7.7160 7.8676 7.9256 8.1294 8.2399 8.3061 8.6728 8.6603 8.8447 9.2642 9.4256 9.4698 0.4266 2.7406 0.9434 4.2635 0.2967 2.8500 2.8083 5.7477 0.6656 1.7275 2.8736 0.6701 21.9584 12.3308 1.4361 6.8601 11.4318 15.7850 22.3959 15.3238 11.2684 14.6589 26.5182 148.9977 9.9327 62.6143 101.6654 11.9153 13.7065 14.8808 43.3562 30.7259 1.5506 11.6944 2.8085 14.5829 42.6694 7.7089 41.5021 33.3864 49.4175 19.7432 52.2383 80.0232 129.7264 37.4583 83.8876 452.3876 294.1826 171.8477 163.0254 323.1363 172.2438 255.7631 258.5248 195.8702 427.8706 161.5257 144.4002 16.8463 102.6315 74.6545 123.1669 95.6936 73.5796 79.6414 85.5476 1099.2279 347.3418 818.8993 415.7156 744.0790 1152.7458 445.0361 292.7867 559.8880 320.3462 169.5407 147.0766 302.8309 798.5129 48.7944 49.9346 39.3571 0.06 0.05 -0.01 0.39 0.37 -0.06 -0.32 0.15 -0.13 0.18 -0.29 0.14 0.04 -0.01 0.01 0.04 -0.03 -0.01 -0.04 0.03 -0.03 -0.07 -0.03 -0.05 -0.07 -0.06 0.05 -0.11 -0.16 -0.07 -0.16 -0.22 -0.10 0.02 0.05 0.11 0.02 0.03 0.10 -0.03 -0.19 -0.04 0.02 0.03 0.12 -0.08 -0.05 -0.06 0.08 -0.06 -0.08 -0.05 0.00 -0.02 -0.02 -0.01 -0.00 -0.03 -0.09 0.05 -0.04 -0.06 0.03 0.08 -0.07 0.06 0.03 -0.08 0.05 0.01 -0.13 0.13 -0.04 0.05 -0.08 -0.08 -0.02 -0.09 -0.02 0.07 -0.01 -0.12 0.01 0.04 -0.17 0.07 0.03 -0.04 0.06 0.02 0.02 0.01 -0.13 0.05 -0.05 -0.23 0.06 -0.00 -0.07 0.04 0.02 -0.07 -0.07 0.09 -0.16 -0.05 0.07 -0.14 -0.04 0.02 -0.00 -0.01 0.03 -0.07 0.01 -0.04 0.10 0.06 0.01 0.10 0.07 0.00 0.04 -0.18 -0.03 0.07 -0.16 0.02 -0.05 0.08 0.01 0.05 -0.08 -0.08 0.11 -0.01 -0.02 -0.10 -0.07 -0.01 -0.15 -0.03 0.05 -0.05 -0.04 0.07 -0.09 0.03 0.05 0.12 0.04 0.07 0.07 0.10 0.09 0.29 0.08 0.09 0.25 -0.21 0.01 0.51 -0.06 -0.05 0.11 -0.01 -0.03 0.12 -0.11 -0.05 0.10 -0.01 -0.14 0.10 -0.03 -0.13 0.02 -0.01 -0.14 0.05 -0.06 0.02 -0.01 -0.12 0.04 0.06 -0.13 0.03 0.03 -0.10 -0.02 -0.14 0.08 0.04 -0.00 0.14 0.00 0.09 -0.06 0.05 0.05 0.04 0.04 -0.03 -0.04 -0.10 -0.17 0.06 -0.06 0.13 0.09 -0.04 0.07 0.06 0.03 -0.04 0.06 0.03 -0.12 0.04 -0.05 0.09 0.14 0.01 -0.01 0.10 0.03 -0.03 0.13 0.03 -0.04 -0.04 0.04 -0.02 -0.01 0.04 -0.03 -0.05 -0.17 -0.18 -0.08 -0.08 -0.15 0.22 -0.13 0.23 0.10 -0.15 0.02 0.22 -0.36 0.32 -0.04 0.03 0.14 -0.02 0.02 0.14 -0.02 0.03 0.13 0.03 0.15 -0.16 0.06 0.11 -0.09 0.00 0.13 -0.15 0.03 -0.02 0.01 0.10 -0.04 -0.07 0.03 -0.03 0.05 0.06 -0.06 0.07 -0.03 0.02 -0.01 -0.03 0.04 -0.01 0.00 -0.05 0.09 -0.07 0.06 0.21 0.01 -0.00 -0.20 -0.18 0.06 -0.04 -0.19 0.06 0.06 0.05 -0.10 -0.16 0.04 -0.07 -0.00 -0.16 0.06 -0.05 -0.11 0.02 -0.25 -0.09 0.10 0.23 -0.11 0.10 0.27 -0.02 -0.03 0.14 -0.03 -0.01 0.08 -0.06 0.08 -0.19 -0.09 0.10 -0.13 0.02 0.12 0.19 -0.01 0.12 0.04 -0.13 -0.03 0.36 -0.00 -0.09 -0.06 -0.07 -0.04 -0.06 0.02 -0.09 -0.11 0.10 -0.03 -0.16 0.09 -0.01 -0.05 0.14 -0.02 -0.14 -0.03 0.01 -0.03 0.00 -0.10 -0.16 -0.06 -0.01 0.15 -0.02 -0.07 -0.03 -0.07 0.18 -0.08 -0.03 0.10 -0.05 0.07 0.09 0.02 0.08 0.19 0.14 0.09 -0.13 0.03 -0.08 -0.04 -0.11 -0.06 -0.02 -0.04 -0.17 0.09 0.11 -0.15 0.16 -0.00 -0.09 -0.04 -0.09 -0.09 -0.07 0.19 0.10 0.16 0.12 0.16 0.16 0.07 0.05 0.14 0.09 0.00 0.17 0.02 -0.01 -0.19 0.03 -0.07 -0.11 0.14 -0.01 -0.19 -0.08 -0.04 -0.19 -0.06 0.09 -0.18 -0.14 0.07 0.04 -0.13 0.01 -0.01 -0.14 0.01 0.05 -0.08 0.21 0.00 0.10 0.18 0.04 0.13 0.22 0.02 0.02 0.02 0.09 0.06 -0.00 0.08 0.09 0.12 0.08 -0.03 0.02 0.19 0.12 -0.05 -0.01 0.09 -0.05 -0.05 0.06 0.04 -0.03 -0.12 0.01 0.01 -0.09 -0.02 -0.09 -0.07 0.06 0.12 -0.18 0.06 0.13 -0.11 -0.14 -0.21 0.19 -0.13 -0.11 0.14 0.03 0.13 -0.14 -0.12 -0.31 0.23 -0.00 0.04 -0.08 -0.03 0.03 -0.04 0.02 0.02 -0.09 -0.03 0.00 -0.03 -0.00 -0.14 -0.08 -0.02 -0.08 -0.07 -0.01 -0.12 0.15 -0.01 -0.12 0.05 -0.07 -0.21 0.22 0.02 -0.20 -0.16 0.04 -0.17 -0.15 -0.05 -0.20 -0.14 -0.04 0.07 -0.07 -0.04 0.07 -0.05 -0.03 0.08 -0.06 -0.05 -0.04 -0.01 0.00 0.00 -0.02 0.02 -0.03 -0.15 -0.01 0.04 0.12 -0.15 -0.14 0.02 -0.17 -0.14 -0.03 -0.01 -0.09 -0.03 0.08 -0.12 0.02 0.03 -0.04 -0.00 0.12 0.00 -0.08 0.12 0.01 -0.05 -0.02 0.21 -0.08 -0.04 0.08 0.07 0.09 0.01 -0.02 -0.14 0.32 -0.15 0.17 -0.05 0.05 0.19 -0.07 0.13 -0.02 -0.14 0.00 -0.04 -0.15 0.03 0.00 -0.05 -0.01 0.00 -0.08 0.01 -0.16 -0.03 0.18 -0.09 -0.02 0.11 -0.34 -0.08 0.31 -0.01 0.18 -0.06 0.03 0.15 -0.06 0.01 0.18 -0.04 0.10 0.05 0.01 0.12 0.03 0.03 0.07 0.04 -0.00 0.01 -0.07 -0.07 -0.07 -0.03 0.05 0.02 -0.06 -0.15 -0.03 -0.03 -0.13 0.10 -0.15 -0.04 0.08 -0.08 -0.02 0.03 -0.07 -0.02 -0.04 -0.03 0.10 0.04 0.08 -0.04 -0.12 -0.02 -0.04 -0.12 -0.02 0.00 -0.09 0.11 0.36 -0.06 0.06 0.03 -0.11 -0.02 -0.05 0.22 -0.19 0.56 -0.06 0.05 0.14 -0.02 0.03 0.23 0.03 -0.13 0.02 0.07 -0.12 -0.01 0.08 0.09 -0.04 0.11 0.04 -0.08 0.12 0.10 0.02 0.12 0.10 -0.00 0.07 0.09 0.05 0.01 0.07 -0.07 -0.03 -0.01 -0.08 -0.01 0.09 0.02 -0.00 0.07 -0.07 0.00 0.07 -0.02 -0.01 0.06 -0.05 -0.06 0.05 -0.01 -0.02 0.03 -0.06 -0.07 0.05 0.01 -0.04 0.04 0.03 -0.09 0.07 -0.02 -0.09 0.04 -0.02 0.25 0.01 0.06 -0.02 -0.11 0.05 0.11 -0.09 -0.12 0.01 0.04 0.11 -0.01 0.01 0.10 -0.08 0.08 0.01 -0.08 0.09 0.03 0.03 0.03 0.11 -0.11 0.05 0.01 -0.17 -0.16 0.03 -0.27 -0.13 -0.02 0.24 -0.02 0.10 0.20 -0.02 0.11 0.17 -0.07 -0.11 0.18 -0.06 -0.13 -0.08 -0.05 0.01 -0.00 -0.04 -0.03 -0.09 -0.05 0.01 0.32 0.04 0.07 0.24 0.05 0.07 0.21 0.03 0.04 -0.15 -0.09 -0.15 -0.11 -0.12 -0.09 -0.16 -0.10 -0.15 -0.02 -0.08 0.03 0.02 -0.03 0.02 -0.03 -0.07 -0.03 0.00 -0.07 0.08 -0.05 -0.11 0.03 -0.06 -0.09 0.02 0.04 -0.02 -0.19 -0.02 0.23 -0.16 0.14 -0.03 0.04 -0.15 0.05 0.14 -0.08 0.12 0.04 0.01 0.00 -0.04 -0.00 -0.04 0.05 -0.19 0.07 0.13 -0.07 0.10 -0.10 -0.08 0.35 -0.09 -0.13 0.33 0.03 0.07 0.00 -0.31 0.04 -0.02 -0.24 0.21 -0.06 0.04 0.25 -0.09 -0.04 -0.09 -0.06 0.02 0.02 -0.04 0.04 -0.10 0.02 -0.00 0.03 -0.00 0.11 0.02 0.02 0.12 0.01 -0.01 0.08 0.07 0.03 -0.00 -0.01 0.11 -0.06 0.13 0.06 -0.01 -0.00 0.03 0.02 0.02 -0.01 -0.02 0.01 0.02 0.09 0.01 0.02 0.04 -0.03 0.07 0.01 -0.02 0.02 0.01 -0.09 -0.01 0.07 -0.03 -0.10 0.05 0.26 0.02 0.09 -0.04 0.02 -0.05 -0.07 -0.01 -0.02 -0.08 0.01 -0.07 -0.09 0.00 -0.02 -0.01 0.01 -0.06 -0.12 0.08 -0.10 0.03 -0.12 0.04 0.06 -0.12 0.02 -0.10 -0.04 0.08 -0.05 -0.04 0.04 0.43 -0.04 0.07 0.48 -0.07 -0.04 0.07 -0.02 -0.05 0.20 0.01 0.01 0.08 0.10 -0.10 -0.30 -0.01 -0.00 -0.22 0.02 -0.00 -0.23 -0.01 -0.02 -0.02 0.07 -0.14 0.02 0.02 -0.11 -0.06 0.05 -0.14 -0.03 -0.04 0.02 0.00 0.01 0.02 -0.22 -0.01 0.06 -0.04 -0.12 -0.00 0.02 -0.03 0.02 0.01 -0.00 0.04 -0.03 -0.08 -0.03 -0.01 -0.05 0.01 0.00 -0.04 -0.03 0.23 0.36 -0.14 0.19 0.34 -0.00 -0.06 0.04 0.01 -0.06 0.02 -0.01 0.24 0.37 -0.17 -0.05 -0.02 0.03 0.01 0.04 0.06 -0.23 0.04 0.18 -0.02 -0.10 -0.06 -0.01 -0.10 -0.06 -0.01 0.02 -0.02 0.00 -0.00 -0.04 0.12 0.04 -0.05 0.06 0.03 -0.04 0.16 0.02 -0.07 -0.02 -0.04 0.06 0.12 0.10 0.09 -0.06 -0.07 -0.04 0.04 -0.19 0.02 0.01 -0.16 -0.02 0.07 -0.18 0.06 0.03 -0.04 0.02 0.05 -0.07 -0.01 0.10 -0.07 0.08 0.06 -0.05 0.08 -0.04 -0.00 0.00 -0.07 0.03 -0.02 0.00 -0.08 -0.05 -0.03 -0.05 0.00 -0.17 0.11 0.05 0.09 -0.08 -0.07 0.09 -0.09 -0.06 -0.22 0.12 -0.13 -0.24 0.09 -0.01 0.08 -0.09 0.00 -0.35 0.20 -0.20 -0.11 0.04 0.05 -0.02 0.01 0.13 0.01 -0.09 -0.08 0.01 -0.09 -0.07 -0.11 0.02 0.04 -0.09 -0.01 -0.00 0.23 0.02 -0.07 0.08 0.00 -0.06 0.16 -0.07 0.01 0.09 -0.06 0.06 0.14 -0.01 0.07 -0.04 -0.08 -0.00 -0.15 0.26 0.00 -0.10 0.22 0.09 -0.18 0.26 -0.05 -0.03 0.02 0.07 -0.05 0.08 0.12 0.00 0.04 -0.13 -0.04 0.10 0.09 -0.05 -0.09 0.08 -0.10 0.00 0.04 0.05 0.03 -0.00 0.05 0.01 -0.03 0.11 -0.08 -0.12 -0.18 -0.06 0.07 -0.16 -0.04 0.03 -0.19 0.06 -0.11 -0.21 0.03 0.01 -0.20 -0.06 0.09 -0.30 0.19 -0.18 0.06 -0.06 -0.07 0.10 -0.05 -0.15 0.04 0.05 0.02 0.01 0.04 0.07 -0.00 -0.02 -0.11 -0.06 0.06 -0.01 0.27 0.08 -0.10 0.18 0.07 -0.11 0.17 -0.01 -0.00 0.00 -0.02 -0.01 -0.05 -0.02 -0.01 -0.08 -0.03 -0.02 0.18 -0.20 0.11 0.12 -0.15 0.01 0.22 -0.19 0.15 0.01 -0.02 -0.02 0.03 -0.04 -0.05 -0.01 -0.03 0.07 0.02 -0.05 -0.00 -0.00 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.08 -0.04 0.06 -0.21 -0.05 -0.04 0.08 0.04 -0.26 0.30 0.10 -0.36 0.19 0.13 -0.01 -0.05 0.03 -0.00 -0.01 0.04 -0.11 0.25 0.00 -0.03 -0.07 0.03 0.10 -0.28 -0.10 0.24 -0.27 -0.20 0.02 -0.09 -0.10 0.02 -0.11 -0.08 -0.07 0.02 0.03 -0.06 -0.04 0.04 0.01 -0.01 0.01 -0.04 -0.02 -0.02 0.03 -0.06 0.02 0.08 0.03 -0.00 -0.04 0.08 -0.01 0.09 0.03 -0.04 0.09 0.21 0.05 0.18 0.12 0.07 -0.02 0.17 -0.01 0.06 -0.07 -0.02 0.02 0.00 0.10 0.04 -0.06 -0.08 0.04 -0.10 -0.09 0.12 -0.10 0.01 0.13 -0.10 0.03 0.11 0.13 0.15 0.04 0.14 -0.01 0.05 0.04 0.00 -0.06 0.09 -0.17 -0.12 0.03 -0.10 -0.10 0.20 -0.06 -0.11 0.11 -0.14 0.01 0.07 -0.16 -0.00 0.14 -0.00 -0.02 -0.04 -0.10 0.02 -0.00 -0.31 0.09 0.23 0.18 0.04 0.26 0.16 0.00 0.03 -0.00 -0.04 0.10 0.07 -0.16 -0.07 0.07 -0.07 -0.06 0.05 -0.06 -0.00 -0.02 -0.04 -0.21 0.18 0.05 -0.06 0.21 -0.19 -0.25 0.03 0.02 0.06 -0.02 0.06 0.03 -0.02 -0.01 0.04 0.00 0.02 -0.06 0.01 0.02 -0.02 0.04 0.01 -0.05 -0.04 0.02 -0.07 0.00 0.02 -0.07 0.01 0.03 -0.08 0.01 0.02 0.10 0.03 0.07 0.14 -0.02 -0.14 0.06 0.14 -0.01 0.10 0.17 -0.01 0.10 0.14 -0.13 -0.07 -0.06 -0.14 -0.02 -0.02 0.02 0.10 0.09 -0.19 -0.08 -0.07 0.24 0.12 -0.01 0.41 0.10 -0.02 -0.01 0.09 0.11 -0.01 0.10 0.10 -0.04 0.09 0.13 -0.01 0.11 0.05 0.03 -0.09 -0.00 0.02 -0.10 0.09 0.08 -0.01 -0.07 0.05 0.08 -0.16 -0.04 0.04 -0.18 0.03 0.09 -0.13 -0.21 -0.08 -0.19 -0.25 -0.05 -0.23 -0.14 -0.07 -0.07 -0.01 0.05 -0.00 -0.01 0.01 -0.05 0.02 0.05 0.03 -0.02 0.08 0.02 -0.04 0.06 -0.01 -0.03 0.04 -0.01 -0.10 -0.12 0.09 0.11 -0.01 -0.03 -0.11 -0.02 0.06 -0.18 -0.05 -0.19 -0.17 -0.02 -0.08 0.10 0.09 0.05 0.10 0.04 0.05 -0.21 -0.04 -0.14 0.12 0.17 0.03 0.23 0.06 0.02 0.51 0.02 0.10 -0.05 -0.13 -0.05 -0.01 -0.13 -0.08 -0.03 0.01 0.06 0.02 -0.04 -0.04 0.02 0.00 -0.01 -0.01 -0.00 0.03 -0.01 0.01 -0.00 0.10 -0.11 0.22 0.07 -0.06 0.23 0.05 -0.12 0.16 -0.13 -0.12 -0.09 -0.20 -0.06 -0.12 -0.04 -0.09 -0.04 0.06 0.05 -0.00 0.04 0.06 0.05 0.03 0.05 0.11 0.02 0.01 -0.11 0.09 0.06 0.01 0.10 0.03 0.02 0.11 -0.16 -0.22 0.06 -0.12 0.08 -0.04 -0.06 -0.08 -0.00 -0.02 0.21 0.03 0.03 0.22 -0.05 0.27 -0.03 -0.05 0.20 -0.11 -0.02 0.01 0.07 0.04 0.08 0.05 0.08 -0.03 0.11 0.07 -0.05 0.21 0.08 -0.09 -0.17 0.01 -0.09 -0.15 -0.02 -0.04 -0.07 -0.01 -0.06 -0.10 -0.12 0.04 0.03 -0.09 0.05 -0.01 -0.11 0.03 0.03 -0.11 -0.25 -0.19 -0.09 -0.22 -0.19 -0.13 -0.25 -0.20 -0.08 -0.07 0.06 -0.08 -0.06 0.08 -0.05 -0.06 0.05 0.07 -0.01 -0.00 0.03 0.04 0.09 0.07 -0.01 0.07 0.04 -0.07 -0.13 0.10 0.02 0.00 0.06 0.07 -0.04 -0.06 0.06 0.07 0.04 0.00 0.00 0.05 -0.12 -0.16 -0.03 0.01 -0.08 -0.08 -0.05 -0.06 -0.16 -0.17 -0.06 -0.17 -0.09 -0.02 0.04 -0.02 -0.07 -0.22 -0.08 -0.10 0.08 0.04 0.02 0.35 0.00 0.05 -0.02 -0.03 -0.01 0.07 -0.04 -0.02 0.06 -0.19 -0.17 0.05 -0.16 -0.14 -0.12 0.18 0.01 -0.05 0.20 -0.11 -0.24 0.09 0.12 0.03 0.20 0.08 0.01 0.16 0.08 0.02 0.20 0.09 -0.13 -0.02 0.17 -0.19 0.05 0.08 -0.07 0.01 0.13 0.07 0.07 0.00 0.04 0.11 0.11 0.03 0.08 0.09 0.01 0.04 -0.15 0.12 0.04 0.03 0.16 -0.05 0.06 -0.11 -0.06 -0.03 -0.09 -0.11 -0.02 -0.04 0.08 0.15 -0.02 -0.09 -0.04 -0.00 -0.07 -0.04 -0.21 -0.06 -0.08 -0.20 0.01 -0.11 -0.03 -0.09 -0.04 -0.19 -0.04 -0.08 -0.09 -0.04 0.02 -0.26 -0.04 0.10 -0.08 -0.15 -0.10 -0.01 -0.16 -0.09 -0.04 0.18 0.16 0.02 0.04 0.08 -0.10 -0.18 0.06 -0.09 -0.19 0.17 0.09 -0.04 -0.12 0.09 0.11 0.05 0.06 0.07 0.05 0.03 0.11 0.06 0.22 -0.09 -0.16 0.22 -0.08 -0.10 0.24 -0.09 -0.06 -0.01 0.00 -0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.34 -0.00 -0.16 0.17 -0.11 0.15 -0.04 0.10 -0.13 -0.03 -0.03 -0.08 -0.02 0.01 -0.03 -0.01 -0.10 0.00 -0.01 -0.09 0.03 -0.07 -0.01 -0.06 -0.03 0.04 -0.05 0.07 -0.06 0.15 -0.10 -0.05 0.18 0.31 0.08 -0.14 0.17 0.07 -0.05 -0.03 0.21 -0.11 -0.02 0.19 -0.15 0.02 -0.20 0.02 -0.02 -0.21 0.01 0.14 -0.20 -0.06 -0.22 0.13 0.09 -0.07 0.07 0.08 -0.10 0.14 0.14 -0.10 -0.02 0.09 -0.04 -0.08 0.16 -0.15 -0.04 0.06 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.04 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.04 -0.13 0.02 -0.24 -0.04 0.11 -0.09 0.05 -0.10 0.17 0.15 -0.25 0.01 0.01 0.03 -0.02 -0.03 0.00 -0.00 0.04 -0.01 0.01 0.06 -0.06 0.06 -0.01 0.04 0.05 -0.07 0.04 -0.01 0.06 -0.08 0.28 0.02 -0.06 -0.22 -0.08 0.09 -0.17 -0.08 0.06 0.14 0.25 -0.24 0.14 0.20 -0.21 0.00 -0.22 0.02 0.05 -0.22 -0.05 0.06 -0.22 -0.02 0.11 -0.05 -0.03 0.02 -0.02 -0.03 0.06 -0.05 -0.06 -0.06 0.01 0.23 -0.15 0.10 0.02 0.00 0.04 0.19 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 0.00 0.00 0.00 0.01 -0.00 0.03 0.03 -0.01 -0.03 -0.06 -0.00 0.02 -0.01 -0.03 0.01 0.02 0.02 0.00 -0.14 -0.18 0.03 -0.00 0.00 -0.01 0.01 0.02 -0.10 0.21 -0.06 0.03 0.08 -0.15 0.06 -0.08 -0.00 0.02 0.83 -0.08 -0.04 0.03 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.03 0.00 -0.01 0.00 0.01 0.02 0.01 0.05 0.11 0.07 -0.09 -0.02 0.00 0.00 0.01 0.03 0.01 -0.01 -0.00 -0.03 0.02 -0.02 -0.01 -0.15 0.17 -0.03 0.21 0.07 -0.01 0.00 -0.02 -0.01 -0.07 -0.02 0.07 0.03 -0.01 -0.13 0.03 -0.08 0.06 -0.00 0.07 -0.02 0.02 0.06 0.03 -0.27 0.21 -0.11 -0.07 -0.09 0.31 0.04 -0.02 -0.01 0.01 -0.00 -0.02 -0.06 -0.05 0.20 0.01 0.00 -0.01 0.02 0.06 -0.05 0.06 -0.02 -0.04 0.03 -0.04 0.01 0.03 -0.15 0.25 -0.05 -0.12 0.14 -0.23 0.27 -0.24 -0.23 0.24 -0.20 0.08 -0.01 -0.01 0.04 0.14 -0.01 -0.01 -0.01 0.02 0.05 0.00 0.06 0.17 0.10 -0.15 0.15 -0.02 0.01 0.16 -0.03 0.01 0.06 -0.02 0.01 -0.02 -0.01 -0.01 0.08 -0.10 0.10 -0.11 -0.05 -0.05 -0.00 0.00 0.00 -0.01 0.02 0.03 0.02 -0.00 0.01 0.00 -0.03 -0.06 -0.03 0.01 -0.01 -0.10 0.05 -0.11 0.01 0.01 -0.02 -0.04 0.00 0.02 0.03 0.03 0.01 0.02 0.01 0.00 -0.02 -0.03 0.05 0.04 -0.01 0.05 -0.01 -0.07 0.46 0.05 0.00 -0.08 -0.37 0.45 -0.24 -0.03 -0.01 0.01 0.23 -0.03 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.01 0.00 0.01 0.03 0.02 -0.02 -0.04 -0.03 -0.03 -0.07 -0.37 -0.17 0.27 -0.00 -0.01 -0.01 0.00 -0.07 -0.02 0.00 -0.00 0.07 0.01 -0.01 -0.01 -0.03 0.04 -0.04 0.06 0.01 0.03 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.03 0.01 -0.00 0.06 0.04 0.07 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.04 -0.02 0.00 -0.00 0.01 0.03 0.03 0.01 0.00 -0.01 0.03 -0.03 -0.03 0.31 -0.03 0.02 -0.05 -0.28 0.39 -0.20 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 0.01 0.02 -0.02 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.03 0.01 0.06 0.03 0.02 0.13 0.58 0.23 -0.42 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 -0.00 0.00 0.06 -0.00 0.00 0.01 -0.03 0.03 0.03 0.02 0.03 -0.03 0.01 0.05 -0.01 -0.21 0.01 0.17 0.13 0.06 -0.16 0.10 -0.26 0.11 -0.06 0.31 -0.11 -0.08 0.39 -0.07 0.05 -0.15 0.09 0.03 0.07 -0.08 -0.03 0.04 0.00 0.00 0.03 0.01 -0.04 -0.04 -0.07 0.03 0.02 -0.01 0.04 0.18 -0.01 0.10 -0.02 0.06 -0.04 -0.36 0.08 0.00 0.05 -0.08 -0.16 0.07 -0.08 0.06 -0.17 0.06 0.11 -0.13 -0.09 -0.02 0.02 -0.00 0.05 -0.16 -0.04 -0.01 -0.02 0.02 -0.15 -0.04 -0.03 0.15 -0.13 -0.04 -0.06 -0.00 -0.00 -0.08 0.11 0.01 0.08 -0.01 -0.11 0.03 -0.02 -0.00 0.03 -0.04 -0.04 0.02 -0.05 0.10 0.06 0.02 -0.02 -0.08 -0.19 -0.02 -0.17 0.08 -0.06 0.12 0.09 0.12 0.25 0.03 0.00 0.22 0.10 -0.01 -0.03 0.05 0.03 -0.02 0.04 0.02 0.04 0.10 0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.03 -0.05 -0.01 -0.01 -0.05 -0.01 -0.02 0.02 -0.02 0.02 -0.05 0.25 -0.09 -0.01 0.01 0.00 0.08 0.01 -0.04 -0.01 -0.02 -0.00 0.11 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.15 0.04 -0.03 0.01 -0.03 -0.18 -0.02 -0.26 -0.41 -0.40 0.38 0.01 -0.00 -0.01 -0.01 -0.04 -0.01 -0.06 0.00 0.03 -0.01 0.01 0.01 0.04 -0.05 -0.04 -0.10 -0.04 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.00 -0.01 0.01 0.09 -0.04 -0.05 -0.17 -0.11 0.00 -0.03 -0.00 0.00 0.00 0.00 0.12 0.16 0.04 -0.02 -0.02 0.00 0.01 -0.21 -0.34 -0.16 0.08 -0.12 0.43 0.49 0.01 -0.01 -0.00 -0.02 0.04 -0.06 0.24 0.00 0.00 0.01 0.04 -0.03 0.08 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.04 -0.05 0.05 0.01 0.01 0.01 -0.02 0.00 -0.22 -0.03 -0.17 0.04 0.22 0.01 -0.00 0.00 -0.12 0.13 -0.07 0.15 0.06 0.03 0.02 0.01 -0.01 -0.03 -0.03 0.01 -0.02 0.03 0.01 0.04 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.10 -0.08 0.01 -0.02 -0.01 0.04 -0.08 -0.05 -0.11 -0.20 -0.04 -0.01 -0.00 0.00 0.02 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.04 0.07 -0.02 -0.00 0.04 -0.09 -0.10 -0.00 0.01 -0.00 -0.01 -0.07 -0.02 0.11 0.00 0.00 0.00 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 -0.03 0.25 -0.14 0.02 -0.04 -0.02 0.29 0.00 0.43 -0.40 0.54 -0.01 -0.00 -0.00 0.01 -0.00 0.06 0.01 0.03 -0.01 -0.06 0.00 0.01 0.00 -0.06 0.09 0.10 0.10 0.07 -0.06 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.00 0.04 0.02 0.00 0.07 -0.02 -0.03 -0.36 -0.20 0.07 0.03 0.01 -0.01 -0.01 0.00 0.13 0.14 -0.18 0.01 0.01 -0.00 -0.00 0.11 0.15 -0.17 0.05 0.09 -0.20 -0.26 0.00 0.00 -0.01 -0.02 -0.03 -0.12 0.52 -0.00 0.03 0.00 0.01 -0.00 0.11 0.00 0.00 0.01 -0.02 -0.01 0.08 -0.01 0.01 0.00 -0.08 -0.00 -0.13 0.08 -0.17 0.03 -0.00 -0.01 0.01 0.00 0.09 0.02 0.06 -0.02 -0.10 -0.00 -0.01 0.00 -0.21 0.21 -0.13 0.23 0.10 0.05 -0.02 0.16 0.02 -0.14 -0.02 -0.17 0.11 0.23 0.04 0.03 -0.17 -0.02 0.00 -0.17 0.16 0.00 -0.25 0.09 0.05 -0.01 -0.15 -0.08 -0.09 -0.06 0.31 0.06 0.01 -0.01 0.01 0.00 -0.13 -0.13 0.06 -0.01 0.00 -0.00 -0.02 -0.17 -0.02 0.20 -0.06 -0.07 0.06 0.05 0.01 0.01 0.02 -0.01 -0.02 -0.01 0.16 0.00 0.01 -0.01 -0.12 -0.04 0.21 -0.00 -0.01 -0.00 -0.15 0.11 0.34 -0.00 0.01 0.01 0.04 0.02 -0.12 0.11 -0.06 -0.03 0.01 0.00 0.00 0.08 0.03 0.01 -0.11 -0.01 -0.02 0.00 0.00 0.01 0.11 -0.14 -0.19 -0.23 -0.08 -0.13 0.09 -0.01 -0.05 -0.03 -0.03 0.11 -0.09 0.01 0.06 0.18 0.07 -0.05 -0.15 -0.06 -0.11 -0.15 -0.16 -0.20 0.07 -0.13 -0.17 -0.07 -0.07 -0.04 0.41 0.12 0.01 -0.01 -0.01 -0.00 -0.03 -0.03 0.06 0.01 0.00 0.00 0.02 0.00 -0.03 0.02 -0.02 0.01 0.06 -0.06 0.03 0.00 0.01 -0.00 0.02 -0.02 0.12 0.01 0.01 0.00 -0.20 0.02 0.05 -0.00 -0.01 -0.01 -0.19 0.12 0.47 0.00 0.01 0.02 0.04 0.02 -0.10 0.24 -0.03 -0.11 -0.00 0.00 0.01 0.07 -0.00 0.01 0.04 0.01 0.02 -0.01 0.01 0.00 0.06 -0.09 -0.27 -0.15 -0.08 0.05 -0.06 -0.03 -0.10 -0.09 0.16 -0.05 0.04 -0.10 0.07 -0.04 -0.00 0.13 0.16 -0.03 -0.13 0.23 -0.05 -0.01 0.05 -0.09 -0.13 -0.07 -0.03 -0.01 0.39 0.00 -0.01 0.00 -0.01 -0.01 0.10 0.13 0.06 0.00 -0.00 0.00 -0.01 0.12 0.13 -0.20 0.06 0.17 -0.22 -0.02 -0.07 -0.01 -0.00 -0.00 0.14 -0.02 0.04 -0.00 -0.00 0.01 -0.09 0.04 -0.07 -0.01 -0.01 -0.01 -0.19 0.17 0.42 -0.01 -0.01 -0.00 0.10 0.01 0.06 -0.11 0.13 0.01 -0.01 0.00 0.00 0.12 0.04 0.01 0.07 -0.00 -0.03 0.00 -0.01 0.00 0.07 -0.10 -0.21 -0.16 -0.07 -0.09 0.00 -0.01 0.06 0.08 -0.06 0.01 -0.00 0.01 -0.07 -0.06 -0.01 -0.03 0.00 0.09 0.08 0.04 0.01 0.10 0.06 -0.13 -0.15 -0.06 0.00 -0.01 0.33 0.01 -0.01 0.01 -0.01 -0.01 0.13 0.19 0.16 -0.00 -0.00 -0.01 0.01 0.15 -0.04 -0.23 0.09 -0.07 -0.01 -0.08 0.01 -0.02 0.01 -0.01 0.21 -0.01 -0.02 0.01 -0.03 0.00 -0.15 -0.02 0.01 -0.01 -0.01 -0.02 -0.18 0.19 0.35 0.00 -0.01 -0.01 0.11 0.00 0.10 -0.12 0.15 -0.00 -0.01 0.01 0.00 0.06 -0.20 -0.01 0.12 0.05 0.20 -0.01 0.02 0.01 0.16 -0.19 -0.15 -0.30 -0.10 -0.10 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.04 -0.07 -0.10 -0.09 0.19 0.12 0.13 -0.07 -0.01 0.00 -0.01 -0.01 -0.01 0.04 0.35 0.00 0.00 -0.01 0.00 0.14 0.01 -0.04 0.03 -0.17 -0.07 -0.14 0.01 0.02 -0.02 0.01 -0.24 0.07 -0.28 0.00 -0.01 0.00 -0.07 0.02 -0.06 0.00 0.01 -0.00 -0.04 -0.00 0.12 0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.01 -0.04 0.02 -0.01 0.01 0.00 0.06 -0.21 -0.02 0.13 0.05 0.21 -0.02 -0.01 -0.00 -0.32 0.33 -0.02 0.42 0.19 0.04 -0.01 -0.01 0.02 0.03 -0.01 0.01 -0.00 -0.03 -0.02 -0.04 0.01 -0.00 0.02 0.05 0.01 0.02 0.06 0.03 0.01 -0.02 -0.04 -0.02 -0.02 -0.02 0.31 -0.07 -0.02 -0.01 0.01 0.00 -0.27 -0.34 -0.05 -0.00 -0.01 0.01 -0.00 -0.14 -0.03 0.40 -0.16 0.09 0.10 0.22 -0.02 0.03 0.01 -0.00 -0.26 0.02 0.06 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.12 0.08 0.30 0.00 -0.01 -0.00 0.00 -0.01 0.05 -0.05 0.05 0.00 0.00 -0.01 0.00 0.05 0.27 0.03 -0.17 -0.06 -0.24 -0.01 -0.00 0.00 -0.12 0.12 -0.07 0.12 0.08 -0.07 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.01 -0.04 0.04 -0.02 0.00 -0.08 -0.00 0.09 0.15 0.11 0.12 -0.12 -0.02 0.01 -0.01 -0.01 0.22 0.25 -0.12 -0.00 -0.01 0.01 -0.01 -0.16 -0.01 -0.38 0.10 0.41 0.08 0.11 0.00 -0.01 -0.02 0.02 0.10 0.03 -0.27 -0.00 -0.01 -0.00 -0.06 0.01 -0.05 0.00 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 -0.00 -0.06 -0.01 -0.02 0.03 -0.06 0.01 -0.00 -0.00 -0.00 0.15 0.28 0.03 -0.15 -0.06 -0.27 -0.01 -0.01 -0.00 -0.07 0.09 0.21 0.11 0.08 -0.18 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 0.06 0.09 -0.18 -0.23 0.03 0.02 -0.21 0.22 0.03 -0.00 -0.01 -0.02 -0.03 0.02 0.40 0.01 -0.00 0.00 -0.00 -0.10 0.04 -0.09 0.00 0.20 -0.01 -0.02 0.00 0.01 -0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.01 0.03 -0.02 0.04 -0.00 -0.02 -0.00 0.05 -0.02 -0.16 0.00 -0.01 0.00 0.07 0.01 0.04 -0.03 0.09 -0.02 -0.01 0.00 0.00 0.36 0.17 0.03 -0.19 -0.04 -0.16 0.01 0.01 0.00 0.00 -0.02 -0.38 -0.01 -0.08 0.40 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.12 -0.21 0.09 0.02 -0.26 0.01 0.15 0.06 0.05 -0.13 0.24 0.04 0.00 0.01 0.01 0.04 0.00 -0.36 -0.01 -0.01 0.01 0.01 0.11 -0.07 0.01 -0.00 0.06 0.04 0.17 -0.03 -0.01 -0.01 0.02 -0.03 0.02 -0.12 0.01 -0.00 -0.01 -0.25 0.03 -0.02 0.01 -0.03 0.00 -0.08 0.31 0.00 -0.01 0.01 0.00 0.20 0.04 -0.19 0.01 -0.05 0.01 0.00 -0.00 0.00 -0.17 0.06 -0.00 0.18 0.00 -0.02 -0.00 0.00 -0.02 -0.04 0.04 -0.08 0.13 -0.03 0.46 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.08 -0.13 0.05 0.11 -0.15 -0.30 -0.01 -0.08 -0.07 -0.23 -0.15 -0.00 -0.01 0.01 -0.01 -0.10 -0.09 0.20 0.00 -0.01 0.00 0.01 0.09 -0.02 0.07 -0.04 0.10 -0.01 0.05 -0.02 0.01 0.01 -0.03 -0.02 -0.02 0.13 -0.00 -0.00 0.02 -0.26 -0.00 0.11 0.02 -0.01 0.02 -0.00 0.33 -0.20 -0.01 0.02 -0.00 0.06 0.02 -0.23 0.07 -0.21 0.05 -0.01 0.00 -0.00 0.34 -0.02 0.01 0.02 0.01 0.06 0.01 -0.01 0.00 0.05 -0.03 0.33 -0.04 0.04 -0.30 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.02 0.01 -0.04 -0.02 -0.04 -0.01 -0.01 0.02 -0.00 -0.01 0.00 0.02 -0.03 -0.10 -0.12 -0.08 -0.01 -0.01 0.00 0.01 0.23 -0.10 0.05 -0.07 0.68 0.04 0.16 -0.03 0.01 -0.00 0.00 -0.05 -0.01 0.06 -0.00 0.01 0.00 -0.03 0.03 -0.02 -0.01 0.01 -0.00 0.09 -0.32 -0.04 0.01 -0.00 -0.00 -0.11 -0.02 0.12 -0.03 0.07 -0.01 -0.02 -0.01 -0.01 0.03 -0.17 -0.02 0.35 0.06 0.25 0.00 0.00 0.01 -0.02 0.01 -0.13 -0.02 0.00 -0.05 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 -0.00 0.00 -0.12 0.26 -0.10 0.03 0.20 -0.18 0.05 0.03 0.02 0.02 0.02 0.00 -0.00 0.02 -0.00 -0.03 -0.06 -0.27 0.01 0.02 -0.02 -0.02 -0.29 0.13 0.06 -0.04 0.29 -0.05 -0.22 0.04 0.01 0.00 0.01 -0.02 0.02 -0.08 -0.01 -0.02 0.00 0.11 -0.05 0.07 0.01 -0.01 -0.00 -0.10 0.31 0.07 -0.00 -0.00 0.00 -0.05 -0.01 0.02 0.03 -0.04 -0.01 0.01 0.01 -0.01 0.08 -0.33 -0.03 -0.26 0.05 0.34 -0.01 0.00 -0.02 0.03 -0.02 0.14 0.04 -0.02 0.22 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.15 0.14 0.45 -0.03 -0.00 -0.01 -0.04 -0.04 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.38 -0.00 0.01 -0.00 -0.01 -0.07 0.02 -0.05 -0.01 0.31 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.00 0.02 -0.01 -0.03 0.21 -0.07 0.10 0.00 -0.01 0.01 -0.09 0.40 -0.01 -0.01 -0.00 0.00 0.20 0.03 -0.19 0.03 -0.08 0.01 0.00 -0.01 -0.00 -0.37 -0.02 -0.02 0.08 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.02 -0.12 -0.02 0.02 -0.15 -0.01 -0.04 0.07 -0.12 0.11 -0.13 -0.04 -0.18 -0.03 0.19 0.04 -0.07 -0.00 0.05 0.22 -0.22 0.50 0.12 0.03 -0.19 -0.03 -0.04 0.02 0.02 -0.10 -0.07 -0.01 -0.00 -0.01 0.00 0.03 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.08 -0.10 -0.03 0.01 -0.06 0.12 0.07 0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.00 -0.15 0.02 -0.02 0.02 -0.01 0.00 -0.02 0.28 -0.11 0.01 -0.00 -0.01 -0.33 -0.05 0.22 -0.00 -0.05 0.02 -0.00 -0.00 0.01 -0.06 0.10 0.01 0.17 -0.01 -0.09 0.01 0.00 0.01 -0.01 0.00 -0.27 -0.03 -0.02 0.01 0.02 0.00 0.01 0.03 -0.02 0.02 0.01 0.05 0.01 -0.05 -0.01 0.02 0.03 -0.06 -0.05 -0.24 0.49 -0.24 0.02 -0.29 0.02 0.01 -0.03 -0.02 -0.11 -0.09 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.11 -0.01 -0.00 0.00 -0.00 -0.05 -0.04 0.00 0.00 -0.06 0.07 0.06 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.00 0.01 0.01 -0.20 0.08 -0.13 0.02 -0.01 0.00 -0.03 0.32 -0.10 0.01 0.00 -0.01 -0.38 -0.06 0.23 0.06 -0.08 -0.00 -0.00 0.00 0.00 -0.10 0.08 0.01 0.22 -0.00 -0.07 0.00 0.01 0.01 0.00 -0.01 -0.18 -0.04 -0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.07 -0.01 -0.07 0.02 0.19 0.18 -0.09 -0.08 0.13 0.06 -0.00 0.00 -0.00 -0.01 -0.05 -0.01 0.34 -0.00 -0.01 0.00 0.01 0.12 -0.05 -0.02 -0.00 0.04 0.02 0.07 -0.01 -0.01 0.01 -0.03 0.04 -0.03 0.13 -0.00 0.00 -0.01 0.06 -0.04 0.09 0.01 -0.00 -0.01 -0.05 -0.03 0.19 0.01 -0.00 -0.00 -0.12 -0.02 0.11 -0.00 0.04 -0.01 -0.01 -0.00 -0.01 0.11 0.06 0.01 0.15 -0.00 -0.06 -0.02 0.00 -0.05 0.11 -0.08 0.59 0.08 -0.06 0.47 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.06 0.14 0.00 -0.03 0.41 -0.06 -0.12 0.05 0.04 0.02 -0.10 -0.01 -0.01 -0.00 0.02 0.03 0.02 -0.21 0.00 -0.03 0.01 0.05 0.59 -0.17 0.00 0.01 -0.10 -0.00 0.15 -0.04 0.01 -0.00 0.01 0.01 0.02 -0.11 -0.01 -0.02 -0.00 0.35 -0.07 0.05 0.00 -0.01 0.01 -0.06 0.27 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.02 -0.05 0.01 -0.02 -0.01 -0.00 0.24 0.10 0.02 0.06 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 0.02 -0.04 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.14 -0.26 0.09 0.06 0.09 -0.19 -0.27 0.04 0.03 0.06 -0.37 -0.05 0.01 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.06 0.01 -0.03 0.01 0.04 -0.04 0.00 -0.01 0.01 0.00 0.01 0.02 0.02 -0.08 0.01 -0.00 -0.01 -0.13 -0.13 0.41 0.01 0.01 0.01 0.02 0.04 -0.06 0.01 0.02 -0.02 -0.38 -0.05 0.20 0.04 -0.10 0.02 0.02 -0.00 0.01 -0.39 0.03 -0.00 -0.11 -0.02 -0.07 -0.00 0.01 -0.01 0.05 -0.04 0.01 -0.02 -0.04 0.20 0.07 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 -0.12 0.13 -0.18 0.09 0.15 -0.32 -0.37 0.04 0.02 -0.02 0.15 0.02 0.00 -0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 -0.00 -0.03 -0.26 0.02 -0.02 0.01 -0.04 0.09 0.05 0.03 0.01 0.00 0.00 0.01 0.01 -0.05 -0.01 0.00 -0.00 0.07 -0.09 0.23 -0.00 0.00 -0.00 0.01 -0.10 0.04 -0.01 -0.01 0.01 0.23 0.03 -0.13 -0.00 0.06 -0.02 -0.01 -0.02 0.01 -0.16 0.13 0.02 0.54 -0.00 -0.09 -0.00 -0.01 -0.00 0.02 -0.01 0.20 0.02 0.01 -0.05 0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.10 -0.20 0.05 -0.08 0.04 0.21 0.21 -0.00 0.01 0.09 -0.40 -0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.10 -0.01 0.02 -0.01 -0.03 -0.37 0.06 0.02 0.00 -0.11 0.03 -0.02 0.03 -0.01 0.00 0.01 0.01 0.01 -0.06 -0.01 0.00 -0.01 0.12 -0.05 0.10 -0.00 0.01 0.01 0.01 0.06 -0.07 0.00 0.01 -0.01 -0.08 -0.00 0.02 0.03 -0.08 0.02 -0.04 -0.01 -0.01 0.44 0.02 0.01 0.44 0.03 0.04 0.00 0.01 0.00 0.01 -0.01 -0.23 -0.03 -0.03 0.13 0.33 -0.02 -0.00 -0.05 0.03 -0.03 -0.03 -0.02 -0.01 -0.09 -0.01 0.03 -0.01 0.02 0.03 -0.17 -0.09 -0.37 -0.08 -0.06 0.24 0.29 -0.01 0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.03 0.01 -0.02 -0.00 0.02 0.32 -0.03 0.02 0.00 0.05 -0.01 0.05 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.10 0.01 0.00 -0.03 -0.20 -0.14 0.46 -0.00 0.00 0.00 0.03 -0.10 -0.03 0.00 0.00 0.01 -0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.01 -0.01 0.15 -0.05 -0.01 -0.29 0.00 0.06 0.00 0.00 0.01 -0.02 0.01 -0.14 -0.01 0.01 -0.09 -0.12 0.10 -0.11 0.03 -0.02 0.04 0.00 -0.03 0.00 0.02 -0.00 0.00 0.02 -0.00 0.02 -0.04 0.09 -0.05 -0.04 0.02 0.07 0.27 -0.01 0.01 -0.10 0.52 0.07 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.09 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.04 -0.15 -0.00 0.00 -0.03 -0.12 -0.19 0.58 0.01 -0.02 -0.01 -0.02 -0.00 0.05 0.01 -0.00 -0.00 -0.16 -0.03 0.13 -0.02 0.07 -0.01 -0.01 -0.00 -0.00 0.12 -0.00 0.00 0.06 0.00 -0.01 0.01 -0.02 0.02 -0.07 0.06 -0.07 0.03 0.06 -0.27 0.04 -0.07 0.18 -0.02 0.02 -0.03 0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.07 0.22 -0.35 0.17 -0.03 0.14 0.05 -0.05 0.00 0.00 -0.13 0.50 0.06 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.13 0.03 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.00 0.11 -0.00 -0.02 0.02 -0.03 -0.02 -0.07 0.19 0.08 0.02 0.01 -0.01 -0.46 -0.07 0.27 -0.03 0.00 0.02 -0.01 -0.00 -0.00 0.06 0.01 0.00 0.10 0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 0.09 0.02 0.04 -0.23 -0.11 -0.17 0.18 -0.00 0.02 -0.02 0.02 0.06 -0.00 0.04 0.02 -0.02 0.03 -0.00 -0.08 -0.04 0.27 -0.03 0.02 -0.04 -0.09 0.38 -0.04 -0.02 0.08 -0.21 -0.03 0.00 0.00 -0.00 -0.02 -0.01 0.09 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.04 0.01 -0.01 0.00 0.01 0.00 0.03 -0.11 -0.01 0.01 -0.02 -0.19 -0.16 0.60 -0.01 0.02 0.01 0.07 -0.22 -0.07 -0.01 -0.01 0.01 0.26 0.04 -0.17 -0.01 0.03 -0.01 0.01 0.00 0.01 -0.05 -0.01 -0.00 -0.03 -0.01 -0.03 -0.00 0.01 -0.00 0.01 -0.02 -0.13 -0.01 -0.01 0.06 -0.04 0.53 0.41 0.01 -0.03 -0.02 -0.03 -0.19 -0.05 0.01 -0.03 -0.02 0.06 -0.06 -0.15 -0.10 -0.09 -0.44 -0.00 -0.06 0.05 -0.02 0.01 -0.02 0.04 -0.20 -0.03 0.00 0.00 -0.01 0.01 0.03 0.06 -0.01 -0.01 0.00 0.05 0.24 -0.07 -0.01 -0.01 0.08 -0.00 0.04 -0.02 0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.00 -0.00 -0.01 -0.06 0.05 -0.00 -0.01 0.01 0.01 0.03 -0.12 -0.02 -0.02 -0.00 0.01 0.19 0.03 -0.10 0.04 0.01 -0.03 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.17 -0.01 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.04 0.00 -0.03 0.17 0.04 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.03 -0.07 0.04 0.12 0.25 -0.49 0.66 -0.07 -0.03 0.02 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.04 0.02 0.03 -0.00 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.03 0.18 0.03 -0.17 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.04 -0.00 0.02 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.27 0.06 0.01 0.10 -0.02 -0.08 0.00 -0.00 0.01 -0.02 0.02 -0.12 -0.00 0.00 -0.02 0.09 0.06 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.04 -0.04 -0.05 0.21 0.47 0.82 0.00 -0.06 0.01 -0.01 -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 -0.03 0.00 -0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.04 -0.03 0.12 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.00 -0.01 -0.01 0.08 0.00 -0.03 -0.11 0.05 0.03 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 0.10 0.64 0.33 0.06 0.02 0.00 0.03 0.01 0.01 -0.17 -0.23 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.27 0.11 -0.04 -0.01 -0.00 -0.00 -0.00 -0.03 -0.05 0.01 -0.12 0.50 -0.00 -0.01 -0.01 -0.01 -0.03 0.07 -0.00 -0.00 0.00 0.01 0.02 -0.06 0.00 -0.00 0.00 -0.02 -0.00 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.04 -0.06 -0.03 0.07 0.04 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.18 0.09 0.11 0.01 0.01 -0.04 -0.01 -0.01 0.30 0.40 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.46 -0.19 0.07 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.03 0.13 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.01 0.03 0.05 -0.11 0.02 -0.01 0.02 -0.20 -0.03 -0.28 -0.08 0.24 -0.05 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.00 0.00 0.02 -0.03 0.01 0.01 0.21 -0.24 -0.07 0.28 0.15 -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 0.01 0.01 0.00 -0.02 -0.01 0.03 0.18 0.09 -0.04 0.05 -0.00 -0.03 -0.01 -0.01 0.18 0.24 0.04 0.00 0.00 0.01 0.01 -0.02 -0.08 0.28 -0.12 0.04 -0.06 -0.00 -0.02 -0.00 -0.01 -0.01 0.02 -0.03 0.12 -0.00 0.00 -0.00 0.03 -0.02 0.04 -0.00 0.00 -0.01 -0.01 -0.05 0.05 -0.03 0.03 -0.04 0.39 0.06 0.56 0.15 -0.47 0.11 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.02 0.12 0.03 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.01 -0.05 -0.07 0.22 0.71 0.01 -0.01 -0.01 0.58 0.03 0.20 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.13 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.05 0.01 0.07 0.01 -0.06 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.04 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 0.02 -0.11 -0.01 -0.04 -0.20 -0.11 0.17 0.08 0.01 0.02 0.01 0.00 -0.15 -0.20 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.23 0.09 -0.03 -0.03 -0.00 -0.01 0.00 0.01 0.01 0.01 0.03 -0.12 -0.01 0.01 0.00 0.09 -0.00 -0.02 -0.01 -0.01 0.01 0.04 0.02 -0.15 -0.01 0.01 -0.01 0.10 0.02 0.16 0.04 -0.13 0.03 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.05 0.01 0.01 0.37 -0.43 -0.10 0.51 0.26 -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 -0.01 -0.01 0.02 -0.13 -0.02 -0.04 -0.01 -0.01 0.65 0.23 0.04 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.02 -0.01 0.00 0.03 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.11 -0.02 0.02 -0.05 -0.02 0.03 0.15 0.14 -0.57 -0.00 0.00 -0.00 0.01 0.00 0.05 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.02 0.00 0.02 0.02 -0.01 -0.01 -0.14 0.17 0.10 -0.18 -0.10 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 0.01 -0.07 -0.02 0.02 0.04 0.02 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.02 -0.05 -0.01 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.00 0.08 -0.02 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.05 -0.04 -0.07 0.70 0.06 -0.07 0.12 0.67 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.01 0.09 -0.63 -0.12 -0.01 0.04 0.02 -0.14 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.13 0.01 -0.00 0.01 0.10 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.04 0.04 -0.00 0.66 -0.12 0.17 0.01 0.00 -0.01 -0.04 0.01 0.12 0.00 -0.00 0.00 -0.04 -0.00 -0.03 -0.01 0.03 -0.01 0.00 0.01 0.01 -0.00 -0.10 -0.01 -0.06 -0.02 -0.08 0.00 -0.00 0.00 -0.02 0.03 -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 -0.02 -0.01 0.01 0.13 0.02 0.05 -0.00 -0.46 0.83 0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.05 0.01 0.06 0.00 -0.01 0.01 0.00 -0.03 -0.24 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.04 0.04 -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 -0.01 -0.00 0.01 0.13 0.05 -0.06 0.14 -0.00 0.05 0.00 -0.11 0.20 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.11 0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 -0.06 -0.02 0.10 0.85 0.28 0.00 0.00 -0.00 -0.06 -0.02 -0.03 -0.00 0.01 -0.00 0.04 -0.24 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.07 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 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.14 -0.05 0.07 0.17 0.01 0.06 -0.00 0.00 -0.00 -0.01 0.05 -0.33 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.11 0.01 -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 -0.01 -0.01 -0.01 0.02 0.21 0.07 -0.00 -0.00 0.02 0.07 0.02 0.03 0.01 -0.05 0.00 -0.12 0.85 0.02 -0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 0.02 -0.00 0.00 -0.00 0.02 0.02 -0.00 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 -0.01 -0.00 0.00 0.84 0.09 0.28 0.00 0.09 -0.15 -0.00 -0.03 0.20 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.00 -0.09 0.00 -0.01 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.05 0.00 -0.01 -0.05 -0.17 -0.06 -0.00 0.00 -0.01 0.05 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.10 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.03 -0.19 0.01 -0.17 0.04 0.00 -0.00 0.00 -0.03 -0.03 0.00 -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 -0.07 -0.02 0.04 -0.14 -0.02 -0.05 -0.00 -0.04 0.07 0.02 -0.12 0.89 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.01 0.07 0.03 0.00 0.01 -0.05 -0.05 -0.01 -0.04 0.00 -0.02 0.00 -0.04 0.34 0.01 -0.02 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.08 -0.07 0.01 -0.04 0.09 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.39 0.13 -0.19 0.13 0.01 0.04 0.00 0.01 -0.01 0.00 -0.00 0.04 0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.00 -0.01 0.81 -0.04 0.07 -0.01 -0.03 -0.00 -0.05 0.02 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.18 0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 -0.12 -0.01 0.23 -0.05 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.29 0.10 -0.14 0.21 0.02 0.06 -0.00 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.10 -0.08 0.01 0.01 -0.00 0.00 -0.15 0.01 -0.01 0.05 0.13 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.04 -0.10 0.85 -0.01 0.18 -0.06 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.66 0.22 -0.32 -0.16 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.33 0.02 -0.03 0.00 0.02 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.14 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.13 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 0.04 -0.25 0.02 -0.39 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 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 -0.01 -0.00 0.00 0.14 0.05 -0.07 0.05 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.07 0.06 -0.01 0.02 -0.00 0.00 -0.40 0.02 -0.04 -0.04 -0.11 -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 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 0.02 0.01 -0.28 -0.04 0.82 -0.16 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.02 -0.15 0.01 -0.00 0.00 -0.18 0.15 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.15 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 0.13 0.03 0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.09 0.00 -0.04 0.01 0.05 -0.00 -0.01 -0.52 -0.50 0.04 -0.22 0.53 0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.00 -0.04 -0.04 -0.01 -0.01 0.49 -0.41 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.21 0.62 0.06 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 0.02 0.01 -0.00 -0.00 0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.21 -0.00 0.09 -0.01 0.01 -0.01 -0.00 -0.11 -0.11 0.01 -0.10 0.24 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 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.03 0.00 0.16 -0.12 0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.12 -0.32 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.06 -0.01 0.43 0.38 -0.04 -0.30 0.63 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.00 -0.02 0.04 -0.03 -0.02 0.07 -0.00 0.00 -0.00 0.04 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.05 0.02 -0.06 -0.01 -0.02 0.90 0.23 0.31 -0.00 0.00 -0.00 0.01 -0.05 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.06 0.06 -0.00 0.04 -0.09 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.05 -0.00 0.00 -0.00 0.02 -0.06 -0.00 -0.53 0.41 -0.06 -0.00 0.00 0.00 0.01 -0.00 0.00 0.23 0.57 0.06 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.04 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.03 -0.00 0.22 0.19 -0.02 -0.11 0.22 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.05 -0.06 -0.01 -0.04 0.00 0.01 0.00 -0.35 0.27 0.89 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.02 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.03 -0.05 -0.03 0.07 -0.02 0.49 0.36 0.79 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.01 0.10 0.97 0.19 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 229.09177 3703.86846 4103.49169 5141.77566 0.99998 0.00687 -0.00129 -0.00693 0.99844 -0.05533 9.1E-4 0.05534 0.99847 asymmetric 1 0.02338 0.02111 0.01685 0.48726 0.43981 0.35100 610798.3 33.29 62.85 76.95 89.52 92.90 98.45 110.59 117.97 132.09 142.40 201.30 216.55 237.82 244.17 251.69 270.12 288.14 298.28 315.31 324.29 330.45 362.96 391.08 436.71 452.99 469.86 492.67 516.41 553.50 629.43 639.92 659.52 718.59 739.90 752.66 756.84 780.89 792.84 815.92 837.50 886.47 913.00 999.22 1024.16 1045.53 1065.77 1082.13 1103.82 1148.56 1234.88 1293.87 1318.31 1350.83 1367.39 1455.19 1501.19 1552.24 1609.00 1881.85 2397.22 2424.42 2435.65 2453.82 2463.57 2477.03 2497.19 2512.37 4493.30 4765.69 4850.09 4916.16 5006.66 5043.62 5110.01 5119.29 5159.51 5258.52 5277.71 5307.11 5341.54 5357.41 5528.46 5571.88 5587.36 0.232641 0.256834 0.257778 0.179308 -1012.267425 -1012.243231 -1012.242287 -1012.320757 161.166 83.876 165.154 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.724 159.388 77.915 90.241 1 0.593 1.985 6.345 2 0.595 1.980 5.085 3 0.596 1.976 4.684 4 0.597 1.972 4.386 5 0.597 1.971 4.312 6 0.598 1.969 4.198 7 0.599 1.965 3.969 8 0.600 1.961 3.843 9 0.602 1.955 3.621 10 0.604 1.950 3.474 11 0.615 1.913 2.805 12 0.618 1.902 2.666 13 0.624 1.885 2.488 14 0.625 1.880 2.439 15 0.627 1.873 2.382 16 0.632 1.857 2.250 17 0.638 1.839 2.131 18 0.641 1.829 2.067 19 0.647 1.812 1.966 20 0.650 1.802 1.915 21 0.652 1.796 1.882 22 0.664 1.759 1.715 23 0.675 1.725 1.585 24 0.695 1.667 1.397 25 0.702 1.645 1.337 26 0.710 1.622 1.277 27 0.722 1.591 1.201 28 0.734 1.557 1.127 29 0.754 1.503 1.021 30 0.798 1.388 0.835 31 0.804 1.372 0.812 32 0.816 1.342 0.771 33 0.855 1.251 0.660 34 0.869 1.218 0.623 35 0.878 1.199 0.603 36 0.881 1.192 0.596 37 0.898 1.156 0.559 38 0.906 1.137 0.542 39 0.923 1.102 0.510 40 0.939 1.070 0.482 41 0.976 0.998 0.423 0.334144e-82 -82.476066 -189.908161 0.339760e+25 24.531172 56.485110 0.774745e-97 -97.110841 -223.605975 1 0.895263e+01 0.951950 2.191947 2 0.473515e+01 0.675334 1.555014 3 0.386393e+01 0.587030 1.351685 4 0.331804e+01 0.520882 1.199374 5 0.319649e+01 0.504673 1.162053 6 0.301487e+01 0.479268 1.103555 7 0.268071e+01 0.428249 0.986081 8 0.251093e+01 0.399835 0.920655 9 0.223885e+01 0.350026 0.805964 10 0.207404e+01 0.316817 0.729499 11 0.145337e+01 0.162377 0.373888 12 0.134701e+01 0.129372 0.297889 13 0.122102e+01 0.086724 0.199689 14 0.118759e+01 0.074665 0.171922 15 0.115011e+01 0.060740 0.139860 16 0.106691e+01 0.028126 0.064764 17 0.995539e+00 -0.001942 -0.004471 18 0.959072e+00 -0.018149 -0.041790 19 0.902898e+00 -0.044361 -0.102145 20 0.875589e+00 -0.057700 -0.132859 21 0.857690e+00 -0.066670 -0.153512 22 0.772833e+00 -0.111914 -0.257692 23 0.710343e+00 -0.148532 -0.342007 24 0.625295e+00 -0.203915 -0.469531 25 0.598892e+00 -0.222652 -0.512675 26 0.573353e+00 -0.241578 -0.556254 27 0.541438e+00 -0.266451 -0.613526 28 0.511034e+00 -0.291550 -0.671319 29 0.468434e+00 -0.329352 -0.758361 30 0.395948e+00 -0.402361 -0.926471 31 0.387198e+00 -0.412067 -0.948818 32 0.371547e+00 -0.429986 -0.990079 33 0.329232e+00 -0.482498 -1.110993 34 0.315528e+00 -0.500963 -1.153509 35 0.307672e+00 -0.511912 -1.178721 36 0.305153e+00 -0.515482 -1.186941 37 0.291152e+00 -0.535880 -1.233910 38 0.284501e+00 -0.545917 -1.257019 39 0.272172e+00 -0.565156 -1.301320 40 0.261236e+00 -0.582966 -1.342330 41 0.238325e+00 -0.622831 -1.434122 0.787765e+10 9.896397 22.787296 1 0.946658e+01 0.976193 2.247767 2 0.526148e+01 0.721108 1.660412 3 0.439615e+01 0.643072 1.480729 4 0.385550e+01 0.586081 1.349501 5 0.373536e+01 0.572332 1.317843 6 0.355605e+01 0.550967 1.268649 7 0.322694e+01 0.508791 1.171534 8 0.306023e+01 0.485754 1.118491 9 0.279401e+01 0.446227 1.027477 10 0.263346e+01 0.420526 0.968298 11 0.203698e+01 0.308986 0.711466 12 0.193682e+01 0.287089 0.661046 13 0.181943e+01 0.259936 0.598524 14 0.178855e+01 0.252501 0.581405 15 0.175410e+01 0.244054 0.561954 16 0.167826e+01 0.224859 0.517756 17 0.161405e+01 0.207916 0.478744 18 0.158158e+01 0.199092 0.458425 19 0.153210e+01 0.185286 0.426638 20 0.150829e+01 0.178486 0.410979 21 0.149279e+01 0.173999 0.400647 22 0.142047e+01 0.152433 0.350990 23 0.136867e+01 0.136299 0.313840 24 0.130062e+01 0.114151 0.262842 25 0.128017e+01 0.107269 0.246996 26 0.126075e+01 0.100627 0.231703 27 0.123699e+01 0.092366 0.212682 28 0.121495e+01 0.084559 0.194704 29 0.118515e+01 0.073773 0.169869 30 0.113779e+01 0.056062 0.129087 31 0.113239e+01 0.053998 0.124334 32 0.112293e+01 0.050354 0.115945 33 0.109866e+01 0.040863 0.094091 34 0.109123e+01 0.037918 0.087309 35 0.108708e+01 0.036261 0.083495 36 0.108576e+01 0.035735 0.082283 37 0.107859e+01 0.032857 0.075657 38 0.107527e+01 0.031519 0.072576 39 0.106928e+01 0.029091 0.066984 40 0.106413e+01 0.026995 0.062159 41 0.105389e+01 0.022797 0.052492 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.316451e+07 6.500307 14.967509 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6025 2.6442 -0.7157 2.8048 -117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816 -9.3845 9.4963 -0.1118 1.1055 -0.7706 -1.2816 -10.9478 70.5782 -16.8674 0.9256 -55.8811 -37.4506 0.5361 0.8962 -7.4066 -2.6169 -2161.2020 -1430.8263 -964.0526 19.6155 4.0875 10.4978 -31.7601 -2.7745 32.3351 -655.8225 -651.7105 -485.2942 36.7549 -12.2743 -8.3738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000656 2.76E-9 8.547E-6 0.2326408 0.2568342 -1012.2432314 -1012.2422872 -1012.3207572 -1.4802468,2.7514689,-1.2712221,4.0664701,-1.2534611,5.2328847 C01 [X(B1F3H17O9)] 0.4144405 0.6894998 0.7553395 1.8792054 0.0871379 -0.0337796 0.1214278 1.8734844 -0.0361947 -0.0059118 -0.0566697 1.8071225 -0.6204587 -0.0686904 -0.1657393 -0.0640342 -0.5116041 -0.0493773 -0.2091768 -0.0479189 -1.1705704 -0.6614401 -0.2906179 -0.0454683 -0.3144929 -1.0396616 -0.0976992 -0.042989 -0.0831021 -0.4942917 -0.7581504 0.2719604 -0.0988643 0.2440513 -0.9541467 0.0984027 -0.064683 0.0603393 -0.5405264 -1.2390345 -0.0734187 0.0616452 -0.0168421 -0.9595838 0.1176649 0.0664919 0.1033978 -0.9253879 0.5726895 -0.2642461 0.1130293 -0.2606672 0.4863587 -0.0447153 0.0964413 -0.0254159 0.2835041 0.4325806 -0.1389159 0.1495561 -0.1854789 0.4615843 -0.2464822 0.1757967 -0.2108424 0.5092498 0.2686009 -0.1418707 -0.1251774 -0.112116 0.4474023 0.3154145 -0.0864189 0.338297 0.820268 0.5309509 -0.0640332 -0.2009929 -0.0287665 0.2636271 0.0335753 -0.2194995 0.0794935 0.5205059 -0.7878831 -0.0102812 0.0820916 -0.0283814 -0.6538675 -0.0741877 0.0807931 -0.1100577 -0.7652166 0.4948982 -0.0305551 0.114474 0.0163242 0.2453658 0.068682 0.1044807 0.042759 0.3552171 -0.5769993 -0.0031043 -0.2237401 0.0040224 -0.806143 -0.0314801 -0.2019429 -0.0072018 -0.7663813 0.3150088 -0.1067034 0.1988293 -0.0945514 0.3788276 -0.1689368 0.1644205 -0.1495725 0.6007136 0.3185768 0.0652603 -0.0224055 0.0168054 0.5417512 0.0664494 -0.0278402 0.1245582 0.2788687 0.2388952 0.0053452 0.0573034 -0.0155545 0.2844645 0.0254928 0.1026509 0.0070195 0.32562 -0.6096402 0.2236266 -0.027726 0.1654608 -0.749426 -0.12434 -0.0854508 -0.1581914 -0.9661686 0.2263629 -0.0947392 0.0035305 -0.054142 0.2245059 -0.0037869 0.0408997 0.0448195 0.2943082 -0.7929289 0.0214648 -0.0468892 0.0537513 -1.0799045 0.0253581 -0.0876665 0.0066761 -0.9518245 0.4442993 0.2837742 0.0721144 0.2996831 0.7401559 0.0664528 0.0485337 0.0367846 0.2361167 -0.8188273 -0.0737301 0.0194543 -0.0762544 -0.7783821 -0.0949854 0.0083075 -0.0929788 -0.8007447 0.3927863 -0.0513223 0.0617695 -0.0735624 0.3535821 -0.0740101 0.1001069 -0.106907 0.3379445 -0.8333523 0.100894 -0.1297345 0.1171155 -0.9552555 -0.1116786 -0.1432876 -0.1285773 -0.4813686 0.4135923 0.1707357 0.1082954 0.1425132 0.6974102 0.2124169 0.0841261 0.2027747 0.3237467 0.303845 -0.0626138 0.028668 -0.0541842 0.3322415 0.016585 0.0454377 0.062635 0.1674716 -0.7157378 0.1095785 -0.0891702 0.0704738 -0.8613826 0.0740372 -0.0653901 0.0645506 -0.922441 0.3498197 -0.0332459 -0.15003 -0.0396511 0.3066556 -0.0189934 -0.1646585 -0.0379924 0.5699759 0.2938174 0.0866603 0.0594352 0.1065951 0.5821294 0.0923215 0.0777788 0.1041294 0.3774438 -0.7145819 -0.0201511 0.1205622 -0.0254152 -0.7371749 -0.0172815 0.0946019 -0.0380235 -0.8341292 0.2246538 0.0057897 -0.021663 -0.0398433 0.5453665 -0.108065 0.0025522 -0.0800499 0.3658816 0.4284514 0.0960119 0.1306218 0.1257139 0.3216193 0.0893613 0.1114963 0.0552673 0.4450923 93.5470638|-1.0227542|100.8600184|5.2037068|0.1664141|95.6325403 -0.000027630 -0.000007695 0.000012910 -0.000007634 0.000000464 -0.000001870 0.000009277 0.000009910 0.000001770 0.000010377 -0.000009126 0.000002366 -0.000007013 -0.000001167 0.000003410 0.000011724 0.000004586 -0.000018313 0.000015475 -0.000010134 -0.000009158 -0.000005866 0.000015188 0.000006591 -0.000003405 0.000007776 0.000006794 0.000007654 0.000002328 -0.000003732 0.000002470 -0.000009217 0.000006156 -0.000008406 -0.000005597 0.000005555 0.000006691 -0.000009641 -0.000004075 0.000001561 0.000007245 -0.000001744 0.000000867 -0.000001762 -0.000001251 0.000019393 -0.000002690 0.000001048 -0.000006315 0.000004880 -0.000004323 -0.000025435 -0.000000108 0.000011195 0.000015193 -0.000003770 -0.000013211 -0.000001631 0.000006485 0.000000094 0.000003091 -0.000002413 0.000002777 -0.000000732 0.000014088 0.000007648 0.000002848 -0.000017392 -0.000005529 -0.000004191 0.000000910 0.000001303 -0.000011992 -0.000009221 0.000004121 -0.000005938 0.000004836 -0.000001392 0.000010310 0.000016625 -0.000001166 0.000000646 -0.000005218 -0.000002578 -0.000000263 -0.000002368 -0.000008900 -0.000001130 0.000002197 0.000003505 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5956,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5957,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3 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 acidity/ CONF47 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 401 A 388 A 388 604 401 61 61 1082.0376116848 30 30 30 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=141 Grimme-D3(BJ) -0.0345018807 0.000000 1.436894 0.000000 1.399310 2.300373 0.000000 1.435206 2.315454 2.319802 0.000000 1.453664 2.385801 2.370530 2.328429 0.000000 2.026777 2.696167 2.548924 3.192403 0.978660 0.000000 4.035378 4.416382 5.293864 3.997009 3.064220 3.601880 0.000000 4.076030 3.735697 5.452341 4.133525 3.638548 4.113132 2.111528 0.000000 4.254247 3.577029 5.196636 5.197990 3.704782 3.423164 3.969427 3.009463 0.000000 3.792842 3.932084 5.037906 2.820987 4.005962 4.916632 3.235182 2.934789 5.468084 0.000000 3.883729 3.711387 5.215918 3.214847 4.038547 4.849328 3.081205 2.185052 4.797531 0.971545 0.000000 3.396581 4.672141 3.977035 2.982235 2.777343 3.484290 3.377607 4.910529 6.122637 4.015990 4.579264 0.000000 2.655714 3.916179 3.293456 2.622193 1.834017 2.503630 3.048206 4.421262 5.263079 3.991936 4.382975 0.980997 0.000000 2.916917 3.183922 4.101799 1.861336 3.333326 4.264828 3.365382 3.174877 5.253165 0.972553 1.538136 3.547082 3.425234 0.000000 3.141862 4.427967 3.650406 2.409264 2.961163 3.775564 3.863064 5.084405 6.417352 3.684543 4.364069 0.964460 1.503918 3.101284 0.000000 4.491244 3.911739 5.857858 4.430874 4.336936 4.841985 3.030340 0.999454 3.438841 2.907648 1.975580 5.628303 5.179899 3.259907 5.668698 0.000000 5.424917 4.865470 6.799553 5.321098 5.168468 5.644849 3.387190 1.568170 3.938492 3.479759 2.577098 6.276974 5.891948 4.007861 6.376239 0.961215 0.000000 3.695261 3.850176 4.960733 3.958924 2.715995 3.088745 0.985561 1.659514 2.984655 3.524127 3.164574 3.841772 3.277111 3.526656 4.280984 2.654433 3.120368 0.000000 2.763184 3.090674 3.985848 3.182544 1.727160 2.172081 1.546556 2.172401 2.961489 3.448531 3.225924 3.267772 2.547158 3.179196 3.642846 3.063557 3.737987 0.990865 0.000000 4.557506 4.155529 5.442679 5.537891 3.715460 3.303508 3.829275 3.364370 0.983080 5.873238 5.280786 5.982173 5.121166 5.667057 6.413913 3.989814 4.409904 2.879729 2.915146 0.000000 4.376190 4.168660 5.405440 5.171156 3.379063 3.157646 2.914702 2.728440 1.531617 5.246940 4.700763 5.326286 4.540911 5.124583 5.812075 3.509360 3.891127 2.002584 2.227000 0.971237 0.000000 3.587438 3.729402 3.788003 4.916986 2.797314 1.847295 4.782065 5.017714 3.091389 6.495906 6.241387 5.202806 4.234710 5.914119 5.586519 5.718822 6.424910 4.051712 3.402142 2.751147 3.084252 0.000000 3.848434 3.758296 4.343583 5.095020 2.985576 2.193632 4.365352 4.393396 2.210502 6.259139 5.879986 5.441611 4.485782 5.797241 5.860125 5.087083 5.714575 3.528800 3.069113 1.776162 2.216870 0.986910 0.000000 3.562328 3.475890 3.571646 4.978160 3.155880 2.272917 5.417349 5.366951 3.251838 6.734860 6.453249 5.731269 4.754981 6.088050 5.979005 5.941255 6.700434 4.640768 3.940667 3.158798 3.653980 0.962031 1.550022 0.000000 4.623159 5.285779 5.787864 4.036524 3.913400 4.679753 1.808841 3.375825 5.687923 2.847307 3.184798 2.838600 3.068144 3.138860 3.194839 4.021979 4.311376 2.747503 2.966045 5.610319 4.714015 6.180529 5.943303 6.788429 0.000000 4.298883 4.831148 5.523367 3.526542 3.881896 4.745356 2.120015 3.061878 5.616655 1.894797 2.329638 3.085417 3.265794 2.304769 3.158539 3.518107 3.879799 2.880601 3.015930 5.708875 4.877397 6.326158 6.082907 6.817513 0.978836 0.000000 4.207144 5.103755 5.222289 3.628877 3.471034 4.247501 2.184534 3.901934 5.857011 3.157282 3.636149 1.893878 2.267279 3.168323 2.339827 4.604964 5.034703 3.016048 2.938101 5.734001 4.888930 5.852159 5.768000 6.463100 0.978049 1.533922 0.000000 3.924942 2.768720 4.911753 4.663420 3.997773 4.006879 4.509806 2.914743 1.817701 4.806963 4.054238 6.414158 5.621377 4.568130 6.443898 2.845035 3.511647 3.636606 3.491408 2.787046 3.069435 4.148425 3.536290 3.986015 5.939060 5.564777 6.153273 0.000000 4.092973 3.045830 5.253607 4.553206 4.133390 4.336400 4.061495 2.192526 2.250595 4.147715 3.304192 6.244217 5.550917 4.077757 6.258814 1.925815 2.578068 3.289162 3.326941 3.135095 3.145705 4.758981 4.112300 4.728936 5.391011 4.951834 5.730040 0.972768 0.000000 3.041508 1.809114 3.979094 3.840816 3.335305 3.404214 4.407224 3.071809 2.253097 4.429662 3.819848 5.808134 5.005410 4.016124 5.753857 3.092398 3.922928 3.595821 3.202604 3.109870 3.320368 3.794590 3.389125 3.558153 5.691834 5.277867 5.775255 0.973552 1.525192 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0048,-1.5972,-.8015;-.8789,-.8441,-1.6481;-.2815,-2.9573,-.9632;1.347,-1.3273,-1.232;-.1019,-1.1702,.5839;-.9532,-1.4486,.9784;1.0251,1.5021,1.5729;.0304,2.4096,-.0536;-2.7666,1.3973,.4032;2.4148,1.2816,-1.3403;1.6446,1.8681,-1.4231;2.4883,-1.5416,1.5149;1.5176,-1.4998,1.379;2.0505,.3845,-1.4313;2.79,-1.8044,.6374;.0292,2.8922,-.9288;.1232,3.8259,-.7205;.0811,1.4445,1.2955;-.0046,.5053,.9914;-2.7919,1.2668,1.3773;-1.8884,1.4906,1.6546;-2.7141,-1.4787,1.5358;-2.853,-.5016,1.5315;-3.1876,-1.8068,.7653;2.8175,1.2776,1.4784;2.849,1.3507,.5028;2.8564,.3125,1.632;-2.3888,1.4604,-1.3736;-1.6519,2.0935,-1.4237;-1.958,.6042,-1.5445; 0.4872584 0.4398062 0.3509957 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50006555394 -1012.50006555 1 1.009386532904e+03 -4.581746013838e+03 1.477856305576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT83.900S Tue Aug 1 19:08:42 2023 -24.51996 -24.51501 -24.50418 -19.03636 -19.01692 -19.01320 -19.00871 -19.00771 -19.00722 -19.00621 -18.99835 -18.99420 -6.72661 -1.06702 -1.02716 -1.01971 -0.92919 -0.91202 -0.90586 -0.90039 -0.89843 -0.89621 -0.88789 -0.88230 -0.87308 -0.45396 -0.44915 -0.42815 -0.42642 -0.42332 -0.41691 -0.41344 -0.40958 -0.40523 -0.39349 -0.37009 -0.36557 -0.33461 -0.31909 -0.30575 -0.29797 -0.29402 -0.29269 -0.28597 -0.28446 -0.27998 -0.27364 -0.27311 -0.25570 -0.25287 -0.23916 -0.23353 -0.23186 -0.21864 -0.21447 -0.20690 -0.20511 -0.20268 -0.20033 -0.19497 -0.19247 0.09640 0.11554 0.12229 0.14069 0.15410 0.17346 0.17854 0.18944 0.19565 0.20595 0.22324 0.22566 0.22962 0.23828 0.23898 0.24487 0.24756 0.25725 0.25848 0.26941 0.27531 0.28327 0.29308 0.29861 0.30439 0.30702 0.31182 0.31407 0.31815 0.32428 0.32865 0.33474 0.33890 0.34060 0.34496 0.34714 0.35066 0.35550 0.36690 0.37209 0.37279 0.37622 0.37985 0.38090 0.38868 0.39529 0.40006 0.40594 0.41389 0.42108 0.42819 0.43327 0.43781 0.45067 0.45494 0.46106 0.47809 0.48680 0.49573 0.50681 0.52426 0.52948 0.53356 0.54134 0.56699 0.57079 0.59132 0.60187 0.60765 0.62317 0.62924 0.63521 0.64095 0.64440 0.65279 0.65642 0.66799 0.67416 0.68094 0.68609 0.69635 0.70109 0.71163 0.72959 0.74275 0.74853 0.75573 0.76415 0.77114 0.77230 0.80265 0.81013 0.85900 0.91409 1.05453 1.06855 1.07894 1.08415 1.09325 1.10111 1.10756 1.11055 1.11703 1.12362 1.12955 1.13084 1.14003 1.14444 1.15218 1.15766 1.17680 1.18303 1.19572 1.19733 1.20096 1.21191 1.21493 1.24124 1.25511 1.26275 1.29034 1.31370 1.34651 1.36347 1.37755 1.38934 1.39485 1.39854 1.41200 1.42415 1.43078 1.44179 1.45844 1.46539 1.46911 1.48133 1.48869 1.49506 1.50228 1.50711 1.50986 1.52614 1.53165 1.53905 1.54812 1.55788 1.56361 1.57050 1.57305 1.58599 1.58875 1.59871 1.61276 1.62145 1.63568 1.63955 1.65113 1.65886 1.67682 1.67814 1.70998 1.72093 1.74502 1.75860 1.77356 1.78809 1.80828 1.82683 1.83841 1.85292 1.86056 1.86815 1.89145 1.89932 1.91560 1.92476 1.95354 2.00469 2.11151 2.12988 2.14109 2.15542 2.21450 2.21993 2.27306 2.31192 2.32300 2.34708 2.35138 2.37206 2.38548 2.39574 2.41124 2.43275 2.48223 2.49832 2.49996 2.52673 2.53783 2.56252 2.61230 2.65556 2.69372 2.70726 2.74668 2.76735 2.77606 2.81837 2.82771 2.83740 2.84183 2.86224 2.87958 2.89088 2.90329 2.95826 2.97042 3.00035 3.17172 3.19706 3.20401 3.21572 3.22070 3.22765 3.23353 3.24023 3.24246 3.24783 3.25613 3.26350 3.27105 3.27871 3.28637 3.28994 3.32585 3.33623 3.35857 3.40119 3.43156 3.44424 3.45819 3.46220 3.47582 3.48205 3.50950 3.65386 3.78904 3.80480 3.82300 3.83153 3.84650 3.85361 3.86439 3.89755 3.91396 3.93625 3.94363 3.95681 3.97344 3.98110 4.00525 4.01470 4.02081 4.02830 4.03471 4.03957 4.04407 4.05513 4.06570 4.09139 4.10629 4.13787 4.22644 4.34529 4.37154 4.49781 4.78421 4.79476 5.12959 5.13160 5.14189 5.15237 5.16020 5.17016 5.17763 5.23197 5.29990 5.46447 5.47909 5.49264 5.50823 5.53179 5.53747 5.57833 5.60054 5.61977 5.74300 5.76158 5.77020 5.78088 5.78615 5.79690 5.80272 5.81435 5.85077 6.45803 6.48236 6.49087 6.54598 6.56510 6.58229 6.60568 6.77531 6.80216 14.69325 49.98229 50.00783 50.01982 50.02707 50.02909 50.05727 50.06156 50.09558 50.10739 66.96567 66.98214 66.98919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.004231 -0.475803 -0.385699 -0.479359 -0.979965 0.454227 0.433391 0.422163 0.356618 -0.630174 0.336092 -0.603434 0.337218 0.281199 0.249977 -0.742700 0.264365 -0.855246 0.399311 -0.657003 0.296832 -0.682655 0.407660 0.252109 -0.713706 0.347340 0.373568 -0.638728 0.330314 0.297857 -1.00000 -0.6025 2.6442 -0.7157 2.8048 -117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816 -9.3845 9.4963 -0.1118 1.1055 -0.7706 -1.2816 -10.9478 70.5782 -16.8674 0.9256 -55.8811 -37.4506 0.5361 0.8962 -7.4066 -2.6169 -2161.2020 -1430.8265 -964.0526 19.6155 4.0875 10.4978 -31.7601 -2.7745 32.3351 -655.8225 -651.7105 -485.2942 36.7549 -12.2743 -8.3738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF47 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000656 RMSD=2.521e-09 Dipole=0.4144403,0.6894998,0.7553396 Quadrupole=-1.4802454,2.7514657,-1.2712203,4.0664674,-1.2534606,5.232884 PG=C01 [X(B1F3H17O9)] 0 -1.2532999484 -1.2041400796 -0.0568400213 0 -0.9808372335 -1.1252455711 1.3517782113 0 -1.8125310122 -2.4576607978 -0.3288973961 0 -2.1981585967 -0.1705233236 -0.3709993311 0 -0.0552298414 -0.9510653705 -0.8402438241 0 0.5783743681 -1.6938997862 -0.7730301257 0 1.1755773642 1.842351053 -1.1074237888 0 1.050415889 1.9896102463 0.995240973 0 2.5163659866 -0.5153691533 1.7908153584 0 -1.7093606519 2.5542263175 0.1719378654 0 -1.0572231203 2.5567703646 0.8920832666 0 -1.0812260807 0.3046709035 -3.0950368493 0 -0.5956498693 -0.2468696206 -2.4451341962 0 -1.9665066924 1.6210471589 0.0775363046 0 -1.9716022225 0.2920605837 -2.7245582807 0 0.6727965069 2.3872642266 1.8308140193 0 1.1820747768 3.1841595322 2.0026507076 0 1.5045290455 1.230106453 -0.4086547542 0 0.9227523451 0.4353920248 -0.517185416 0 3.1356151025 -0.6502745168 1.0392981472 0 2.9049547946 0.0698805475 0.4298113997 0 1.9592776209 -2.7918204662 -0.2251476969 0 2.477525262 -2.0977674218 0.2478223404 0 1.5590608152 -3.3269953146 0.4668916521 0 -0.0229931256 2.7491105951 -2.1139625676 0 -0.6727708491 2.8420737725 -1.387831212 0 -0.3765393218 2.0016782875 -2.6363900284 0 1.1166426044 -0.2078863299 2.9089681112 0 0.9437023094 0.7426337528 2.7954720408 0 0.3654682937 -0.6263778945 2.4524526512 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5957,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF47 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 401 A 388 A 388 604 401 61 61 1082.0376116848 30 30 30 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=141 Grimme-D3(BJ) -0.0345018807 0.000000 1.436894 0.000000 1.399310 2.300373 0.000000 1.435206 2.315454 2.319802 0.000000 1.453664 2.385801 2.370530 2.328429 0.000000 2.026777 2.696167 2.548924 3.192403 0.978660 0.000000 4.035378 4.416382 5.293864 3.997009 3.064220 3.601880 0.000000 4.076030 3.735697 5.452341 4.133525 3.638548 4.113132 2.111528 0.000000 4.254247 3.577029 5.196636 5.197990 3.704782 3.423164 3.969427 3.009463 0.000000 3.792842 3.932084 5.037906 2.820987 4.005962 4.916632 3.235182 2.934789 5.468084 0.000000 3.883729 3.711387 5.215918 3.214847 4.038547 4.849328 3.081205 2.185052 4.797531 0.971545 0.000000 3.396581 4.672141 3.977035 2.982235 2.777343 3.484290 3.377607 4.910529 6.122637 4.015990 4.579264 0.000000 2.655714 3.916179 3.293456 2.622193 1.834017 2.503630 3.048206 4.421262 5.263079 3.991936 4.382975 0.980997 0.000000 2.916917 3.183922 4.101799 1.861336 3.333326 4.264828 3.365382 3.174877 5.253165 0.972553 1.538136 3.547082 3.425234 0.000000 3.141862 4.427967 3.650406 2.409264 2.961163 3.775564 3.863064 5.084405 6.417352 3.684543 4.364069 0.964460 1.503918 3.101284 0.000000 4.491244 3.911739 5.857858 4.430874 4.336936 4.841985 3.030340 0.999454 3.438841 2.907648 1.975580 5.628303 5.179899 3.259907 5.668698 0.000000 5.424917 4.865470 6.799553 5.321098 5.168468 5.644849 3.387190 1.568170 3.938492 3.479759 2.577098 6.276974 5.891948 4.007861 6.376239 0.961215 0.000000 3.695261 3.850176 4.960733 3.958924 2.715995 3.088745 0.985561 1.659514 2.984655 3.524127 3.164574 3.841772 3.277111 3.526656 4.280984 2.654433 3.120368 0.000000 2.763184 3.090674 3.985848 3.182544 1.727160 2.172081 1.546556 2.172401 2.961489 3.448531 3.225924 3.267772 2.547158 3.179196 3.642846 3.063557 3.737987 0.990865 0.000000 4.557506 4.155529 5.442679 5.537891 3.715460 3.303508 3.829275 3.364370 0.983080 5.873238 5.280786 5.982173 5.121166 5.667057 6.413913 3.989814 4.409904 2.879729 2.915146 0.000000 4.376190 4.168660 5.405440 5.171156 3.379063 3.157646 2.914702 2.728440 1.531617 5.246940 4.700763 5.326286 4.540911 5.124583 5.812075 3.509360 3.891127 2.002584 2.227000 0.971237 0.000000 3.587438 3.729402 3.788003 4.916986 2.797314 1.847295 4.782065 5.017714 3.091389 6.495906 6.241387 5.202806 4.234710 5.914119 5.586519 5.718822 6.424910 4.051712 3.402142 2.751147 3.084252 0.000000 3.848434 3.758296 4.343583 5.095020 2.985576 2.193632 4.365352 4.393396 2.210502 6.259139 5.879986 5.441611 4.485782 5.797241 5.860125 5.087083 5.714575 3.528800 3.069113 1.776162 2.216870 0.986910 0.000000 3.562328 3.475890 3.571646 4.978160 3.155880 2.272917 5.417349 5.366951 3.251838 6.734860 6.453249 5.731269 4.754981 6.088050 5.979005 5.941255 6.700434 4.640768 3.940667 3.158798 3.653980 0.962031 1.550022 0.000000 4.623159 5.285779 5.787864 4.036524 3.913400 4.679753 1.808841 3.375825 5.687923 2.847307 3.184798 2.838600 3.068144 3.138860 3.194839 4.021979 4.311376 2.747503 2.966045 5.610319 4.714015 6.180529 5.943303 6.788429 0.000000 4.298883 4.831148 5.523367 3.526542 3.881896 4.745356 2.120015 3.061878 5.616655 1.894797 2.329638 3.085417 3.265794 2.304769 3.158539 3.518107 3.879799 2.880601 3.015930 5.708875 4.877397 6.326158 6.082907 6.817513 0.978836 0.000000 4.207144 5.103755 5.222289 3.628877 3.471034 4.247501 2.184534 3.901934 5.857011 3.157282 3.636149 1.893878 2.267279 3.168323 2.339827 4.604964 5.034703 3.016048 2.938101 5.734001 4.888930 5.852159 5.768000 6.463100 0.978049 1.533922 0.000000 3.924942 2.768720 4.911753 4.663420 3.997773 4.006879 4.509806 2.914743 1.817701 4.806963 4.054238 6.414158 5.621377 4.568130 6.443898 2.845035 3.511647 3.636606 3.491408 2.787046 3.069435 4.148425 3.536290 3.986015 5.939060 5.564777 6.153273 0.000000 4.092973 3.045830 5.253607 4.553206 4.133390 4.336400 4.061495 2.192526 2.250595 4.147715 3.304192 6.244217 5.550917 4.077757 6.258814 1.925815 2.578068 3.289162 3.326941 3.135095 3.145705 4.758981 4.112300 4.728936 5.391011 4.951834 5.730040 0.972768 0.000000 3.041508 1.809114 3.979094 3.840816 3.335305 3.404214 4.407224 3.071809 2.253097 4.429662 3.819848 5.808134 5.005410 4.016124 5.753857 3.092398 3.922928 3.595821 3.202604 3.109870 3.320368 3.794590 3.389125 3.558153 5.691834 5.277867 5.775255 0.973552 1.525192 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0048,-1.5972,-.8015;-.8789,-.8441,-1.6481;-.2815,-2.9573,-.9632;1.347,-1.3273,-1.232;-.1019,-1.1702,.5839;-.9532,-1.4486,.9784;1.0251,1.5021,1.5729;.0304,2.4096,-.0536;-2.7666,1.3973,.4032;2.4148,1.2816,-1.3403;1.6446,1.8681,-1.4231;2.4883,-1.5416,1.5149;1.5176,-1.4998,1.379;2.0505,.3845,-1.4313;2.79,-1.8044,.6374;.0292,2.8922,-.9288;.1232,3.8259,-.7205;.0811,1.4445,1.2955;-.0046,.5053,.9914;-2.7919,1.2668,1.3773;-1.8884,1.4906,1.6546;-2.7141,-1.4787,1.5358;-2.853,-.5016,1.5315;-3.1876,-1.8068,.7653;2.8175,1.2776,1.4784;2.849,1.3507,.5028;2.8564,.3125,1.632;-2.3888,1.4604,-1.3736;-1.6519,2.0935,-1.4237;-1.958,.6042,-1.5445; 0.4872584 0.4398062 0.3509957 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50006555394 -1012.50006555 1 1.009386532904e+03 -4.581746013838e+03 1.477856305576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT3343.600S Tue Aug 1 19:16:39 2023 -24.51996 -24.51501 -24.50418 -19.03636 -19.01692 -19.01320 -19.00871 -19.00771 -19.00722 -19.00621 -18.99835 -18.99420 -6.72661 -1.06702 -1.02716 -1.01971 -0.92919 -0.91202 -0.90586 -0.90039 -0.89843 -0.89621 -0.88789 -0.88230 -0.87308 -0.45396 -0.44915 -0.42815 -0.42642 -0.42332 -0.41691 -0.41344 -0.40958 -0.40523 -0.39349 -0.37009 -0.36557 -0.33461 -0.31909 -0.30575 -0.29797 -0.29402 -0.29269 -0.28597 -0.28446 -0.27998 -0.27364 -0.27311 -0.25570 -0.25287 -0.23916 -0.23353 -0.23186 -0.21864 -0.21447 -0.20690 -0.20511 -0.20268 -0.20033 -0.19497 -0.19247 0.09640 0.11554 0.12229 0.14069 0.15410 0.17346 0.17854 0.18944 0.19565 0.20595 0.22324 0.22566 0.22962 0.23828 0.23898 0.24487 0.24756 0.25725 0.25848 0.26941 0.27531 0.28327 0.29308 0.29861 0.30439 0.30702 0.31182 0.31407 0.31815 0.32428 0.32865 0.33474 0.33890 0.34060 0.34496 0.34714 0.35066 0.35550 0.36690 0.37209 0.37279 0.37622 0.37985 0.38090 0.38868 0.39529 0.40006 0.40594 0.41389 0.42108 0.42819 0.43327 0.43781 0.45067 0.45494 0.46106 0.47809 0.48680 0.49573 0.50681 0.52426 0.52948 0.53356 0.54134 0.56699 0.57079 0.59132 0.60187 0.60765 0.62317 0.62924 0.63521 0.64095 0.64440 0.65279 0.65642 0.66799 0.67416 0.68094 0.68609 0.69635 0.70109 0.71163 0.72959 0.74275 0.74853 0.75573 0.76415 0.77114 0.77230 0.80265 0.81013 0.85900 0.91409 1.05453 1.06855 1.07894 1.08415 1.09325 1.10111 1.10756 1.11055 1.11703 1.12362 1.12955 1.13084 1.14003 1.14444 1.15218 1.15766 1.17680 1.18303 1.19572 1.19733 1.20096 1.21191 1.21493 1.24124 1.25511 1.26275 1.29034 1.31370 1.34651 1.36347 1.37755 1.38934 1.39485 1.39854 1.41200 1.42415 1.43078 1.44179 1.45844 1.46539 1.46911 1.48133 1.48869 1.49506 1.50228 1.50711 1.50986 1.52614 1.53165 1.53905 1.54812 1.55788 1.56361 1.57050 1.57305 1.58599 1.58875 1.59871 1.61276 1.62145 1.63568 1.63955 1.65113 1.65886 1.67682 1.67814 1.70998 1.72093 1.74502 1.75860 1.77356 1.78809 1.80828 1.82683 1.83841 1.85292 1.86056 1.86815 1.89145 1.89932 1.91560 1.92476 1.95354 2.00469 2.11151 2.12988 2.14109 2.15542 2.21450 2.21993 2.27306 2.31192 2.32300 2.34708 2.35138 2.37206 2.38548 2.39574 2.41124 2.43275 2.48223 2.49832 2.49996 2.52673 2.53783 2.56252 2.61230 2.65556 2.69372 2.70726 2.74668 2.76735 2.77606 2.81837 2.82771 2.83740 2.84183 2.86224 2.87958 2.89088 2.90329 2.95826 2.97042 3.00035 3.17172 3.19706 3.20401 3.21572 3.22070 3.22765 3.23353 3.24023 3.24246 3.24783 3.25613 3.26350 3.27105 3.27871 3.28637 3.28994 3.32585 3.33623 3.35857 3.40119 3.43156 3.44424 3.45819 3.46220 3.47582 3.48205 3.50950 3.65386 3.78904 3.80480 3.82300 3.83153 3.84650 3.85361 3.86439 3.89755 3.91396 3.93625 3.94363 3.95681 3.97344 3.98110 4.00525 4.01470 4.02081 4.02830 4.03471 4.03957 4.04407 4.05513 4.06570 4.09139 4.10629 4.13787 4.22644 4.34529 4.37154 4.49781 4.78421 4.79476 5.12959 5.13160 5.14189 5.15237 5.16020 5.17016 5.17763 5.23197 5.29990 5.46447 5.47909 5.49264 5.50823 5.53179 5.53747 5.57833 5.60054 5.61977 5.74300 5.76158 5.77020 5.78088 5.78615 5.79690 5.80272 5.81435 5.85077 6.45803 6.48236 6.49087 6.54598 6.56510 6.58229 6.60568 6.77531 6.80216 14.69325 49.98229 50.00783 50.01982 50.02707 50.02909 50.05727 50.06156 50.09558 50.10739 66.96567 66.98214 66.98919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.004231 -0.475803 -0.385699 -0.479359 -0.979965 0.454227 0.433391 0.422163 0.356618 -0.630174 0.336092 -0.603434 0.337218 0.281199 0.249977 -0.742700 0.264365 -0.855246 0.399311 -0.657003 0.296832 -0.682655 0.407660 0.252109 -0.713706 0.347340 0.373568 -0.638728 0.330314 0.297857 -1.00000 -0.6025 2.6442 -0.7157 2.8048 -117.1675 -98.2867 -107.8947 1.1055 -0.7706 -1.2816 -9.3845 9.4963 -0.1118 1.1055 -0.7706 -1.2816 -10.9478 70.5782 -16.8674 0.9256 -55.8811 -37.4506 0.5361 0.8962 -7.4066 -2.6169 -2161.2020 -1430.8265 -964.0526 19.6155 4.0875 10.4978 -31.7601 -2.7745 32.3351 -655.8225 -651.7105 -485.2942 36.7549 -12.2743 -8.3738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF47 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000656 RMSD=2.521e-09 Dipole=0.4144403,0.6894998,0.7553396 Quadrupole=-1.4802454,2.7514657,-1.2712203,4.0664674,-1.2534606,5.232884 PG=C01 [X(B1F3H17O9)] 0 -1.2532999484 -1.2041400796 -0.0568400213 0 -0.9808372335 -1.1252455711 1.3517782113 0 -1.8125310122 -2.4576607978 -0.3288973961 0 -2.1981585967 -0.1705233236 -0.3709993311 0 -0.0552298414 -0.9510653705 -0.8402438241 0 0.5783743681 -1.6938997862 -0.7730301257 0 1.1755773642 1.842351053 -1.1074237888 0 1.050415889 1.9896102463 0.995240973 0 2.5163659866 -0.5153691533 1.7908153584 0 -1.7093606519 2.5542263175 0.1719378654 0 -1.0572231203 2.5567703646 0.8920832666 0 -1.0812260807 0.3046709035 -3.0950368493 0 -0.5956498693 -0.2468696206 -2.4451341962 0 -1.9665066924 1.6210471589 0.0775363046 0 -1.9716022225 0.2920605837 -2.7245582807 0 0.6727965069 2.3872642266 1.8308140193 0 1.1820747768 3.1841595322 2.0026507076 0 1.5045290455 1.230106453 -0.4086547542 0 0.9227523451 0.4353920248 -0.517185416 0 3.1356151025 -0.6502745168 1.0392981472 0 2.9049547946 0.0698805475 0.4298113997 0 1.9592776209 -2.7918204662 -0.2251476969 0 2.477525262 -2.0977674218 0.2478223404 0 1.5590608152 -3.3269953146 0.4668916521 0 -0.0229931256 2.7491105951 -2.1139625676 0 -0.6727708491 2.8420737725 -1.387831212 0 -0.3765393218 2.0016782875 -2.6363900284 0 1.1166426044 -0.2078863299 2.9089681112 0 0.9437023094 0.7426337528 2.7954720408 0 0.3654682937 -0.6263778945 2.4524526512 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2533,-1.2041,-.0568;-.9808,-1.1252,1.3518;-1.8125,-2.4577,-.3289;-2.1982,-.1705,-.371;-.0552,-.9511,-.8402;.5784,-1.6939,-.773;1.1756,1.8424,-1.1074;1.0504,1.9896,.9952;2.5164,-.5154,1.7908;-1.7094,2.5542,.1719;-1.0572,2.5568,.8921;-1.0812,.3047,-3.095;-.5957,-.2469,-2.4451;-1.9665,1.621,.0775;-1.9716,.2921,-2.7246;.6728,2.3873,1.8308;1.1821,3.1842,2.0027;1.5045,1.2301,-.4087;.9228,.4354,-.5172;3.1356,-.6503,1.0393;2.905,.0699,.4298;1.9593,-2.7918,-.2251;2.4775,-2.0978,.2478;1.5591,-3.327,.4669;-.023,2.7491,-2.114;-.6728,2.8421,-1.3878;-.3765,2.0017,-2.6364;1.1166,-.2079,2.909;.9437,.7426,2.7955;.3655,-.6264,2.4525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=41/1,2,3 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 acidity/ CONF47 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 738 A 660 A 660 941 738 61 61 1082.0376116848 30 30 30 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=141 Grimme-D3(BJ) -0.0345018807 0.000000 1.436894 0.000000 1.399310 2.300373 0.000000 1.435206 2.315454 2.319802 0.000000 1.453664 2.385801 2.370530 2.328429 0.000000 2.026777 2.696167 2.548924 3.192403 0.978660 0.000000 4.035378 4.416382 5.293864 3.997009 3.064220 3.601880 0.000000 4.076030 3.735697 5.452341 4.133525 3.638548 4.113132 2.111528 0.000000 4.254247 3.577029 5.196636 5.197990 3.704782 3.423164 3.969427 3.009463 0.000000 3.792842 3.932084 5.037906 2.820987 4.005962 4.916632 3.235182 2.934789 5.468084 0.000000 3.883729 3.711387 5.215918 3.214847 4.038547 4.849328 3.081205 2.185052 4.797531 0.971545 0.000000 3.396581 4.672141 3.977035 2.982235 2.777343 3.484290 3.377607 4.910529 6.122637 4.015990 4.579264 0.000000 2.655714 3.916179 3.293456 2.622193 1.834017 2.503630 3.048206 4.421262 5.263079 3.991936 4.382975 0.980997 0.000000 2.916917 3.183922 4.101799 1.861336 3.333326 4.264828 3.365382 3.174877 5.253165 0.972553 1.538136 3.547082 3.425234 0.000000 3.141862 4.427967 3.650406 2.409264 2.961163 3.775564 3.863064 5.084405 6.417352 3.684543 4.364069 0.964460 1.503918 3.101284 0.000000 4.491244 3.911739 5.857858 4.430874 4.336936 4.841985 3.030340 0.999454 3.438841 2.907648 1.975580 5.628303 5.179899 3.259907 5.668698 0.000000 5.424917 4.865470 6.799553 5.321098 5.168468 5.644849 3.387190 1.568170 3.938492 3.479759 2.577098 6.276974 5.891948 4.007861 6.376239 0.961215 0.000000 3.695261 3.850176 4.960733 3.958924 2.715995 3.088745 0.985561 1.659514 2.984655 3.524127 3.164574 3.841772 3.277111 3.526656 4.280984 2.654433 3.120368 0.000000 2.763184 3.090674 3.985848 3.182544 1.727160 2.172081 1.546556 2.172401 2.961489 3.448531 3.225924 3.267772 2.547158 3.179196 3.642846 3.063557 3.737987 0.990865 0.000000 4.557506 4.155529 5.442679 5.537891 3.715460 3.303508 3.829275 3.364370 0.983080 5.873238 5.280786 5.982173 5.121166 5.667057 6.413913 3.989814 4.409904 2.879729 2.915146 0.000000 4.376190 4.168660 5.405440 5.171156 3.379063 3.157646 2.914702 2.728440 1.531617 5.246940 4.700763 5.326286 4.540911 5.124583 5.812075 3.509360 3.891127 2.002584 2.227000 0.971237 0.000000 3.587438 3.729402 3.788003 4.916986 2.797314 1.847295 4.782065 5.017714 3.091389 6.495906 6.241387 5.202806 4.234710 5.914119 5.586519 5.718822 6.424910 4.051712 3.402142 2.751147 3.084252 0.000000 3.848434 3.758296 4.343583 5.095020 2.985576 2.193632 4.365352 4.393396 2.210502 6.259139 5.879986 5.441611 4.485782 5.797241 5.860125 5.087083 5.714575 3.528800 3.069113 1.776162 2.216870 0.986910 0.000000 3.562328 3.475890 3.571646 4.978160 3.155880 2.272917 5.417349 5.366951 3.251838 6.734860 6.453249 5.731269 4.754981 6.088050 5.979005 5.941255 6.700434 4.640768 3.940667 3.158798 3.653980 0.962031 1.550022 0.000000 4.623159 5.285779 5.787864 4.036524 3.913400 4.679753 1.808841 3.375825 5.687923 2.847307 3.184798 2.838600 3.068144 3.138860 3.194839 4.021979 4.311376 2.747503 2.966045 5.610319 4.714015 6.180529 5.943303 6.788429 0.000000 4.298883 4.831148 5.523367 3.526542 3.881896 4.745356 2.120015 3.061878 5.616655 1.894797 2.329638 3.085417 3.265794 2.304769 3.158539 3.518107 3.879799 2.880601 3.015930 5.708875 4.877397 6.326158 6.082907 6.817513 0.978836 0.000000 4.207144 5.103755 5.222289 3.628877 3.471034 4.247501 2.184534 3.901934 5.857011 3.157282 3.636149 1.893878 2.267279 3.168323 2.339827 4.604964 5.034703 3.016048 2.938101 5.734001 4.888930 5.852159 5.768000 6.463100 0.978049 1.533922 0.000000 3.924942 2.768720 4.911753 4.663420 3.997773 4.006879 4.509806 2.914743 1.817701 4.806963 4.054238 6.414158 5.621377 4.568130 6.443898 2.845035 3.511647 3.636606 3.491408 2.787046 3.069435 4.148425 3.536290 3.986015 5.939060 5.564777 6.153273 0.000000 4.092973 3.045830 5.253607 4.553206 4.133390 4.336400 4.061495 2.192526 2.250595 4.147715 3.304192 6.244217 5.550917 4.077757 6.258814 1.925815 2.578068 3.289162 3.326941 3.135095 3.145705 4.758981 4.112300 4.728936 5.391011 4.951834 5.730040 0.972768 0.000000 3.041508 1.809114 3.979094 3.840816 3.335305 3.404214 4.407224 3.071809 2.253097 4.429662 3.819848 5.808134 5.005410 4.016124 5.753857 3.092398 3.922928 3.595821 3.202604 3.109870 3.320368 3.794590 3.389125 3.558153 5.691834 5.277867 5.775255 0.973552 1.525192 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0048,-1.5972,-.8015;-.8789,-.8441,-1.6481;-.2815,-2.9573,-.9632;1.347,-1.3273,-1.232;-.1019,-1.1702,.5839;-.9532,-1.4486,.9784;1.0251,1.5021,1.5729;.0304,2.4096,-.0536;-2.7666,1.3973,.4032;2.4148,1.2816,-1.3403;1.6446,1.8681,-1.4231;2.4883,-1.5416,1.5149;1.5176,-1.4998,1.379;2.0505,.3845,-1.4313;2.79,-1.8044,.6374;.0292,2.8922,-.9288;.1232,3.8259,-.7205;.0811,1.4445,1.2955;-.0046,.5053,.9914;-2.7919,1.2668,1.3773;-1.8884,1.4906,1.6546;-2.7141,-1.4787,1.5358;-2.853,-.5016,1.5315;-3.1876,-1.8068,.7653;2.8175,1.2776,1.4784;2.849,1.3507,.5028;2.8564,.3125,1.632;-2.3888,1.4604,-1.3736;-1.6519,2.0935,-1.4237;-1.958,.6042,-1.5445; 0.4872584 0.4398062 0.3509957 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= 660 RedAO= T EigKep= 3.30D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50665230677 -1012.54921952895 -0.042567222182 -1012.54945624366 -0.000236714710 -1012.54982933079 -0.000373087128 -1012.54985619605 -0.000026865266 -1012.54985764110 -0.000001445049 -1012.54985776695 -0.000000125847 -1012.54985778615 -0.000000019200 -1012.54985778642 -0.000000000269 -1012.54985778649 -0.000000000079 -1012.54985779 10 1.009229891163e+03 -4.582102580845e+03 1.478319722092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2916S Tue Aug 1 19:22:44 2023 -24.51592 -24.51098 -24.50091 -19.03307 -19.01514 -19.00911 -19.00672 -19.00559 -19.00545 -19.00387 -18.99644 -18.98898 -6.71423 -1.06130 -1.02207 -1.01488 -0.92459 -0.90831 -0.90180 -0.89676 -0.89436 -0.89228 -0.88440 -0.87824 -0.86787 -0.44892 -0.44380 -0.42458 -0.42214 -0.41914 -0.41281 -0.40980 -0.40590 -0.40181 -0.38876 -0.36521 -0.36052 -0.33157 -0.31601 -0.30430 -0.29556 -0.29170 -0.29089 -0.28387 -0.28230 -0.27757 -0.27207 -0.27113 -0.25299 -0.25041 -0.23649 -0.23083 -0.22871 -0.21540 -0.21228 -0.20531 -0.20319 -0.20095 -0.19904 -0.19146 -0.19104 0.09717 0.11603 0.12275 0.14022 0.15396 0.17314 0.17808 0.18796 0.19491 0.20531 0.22255 0.22494 0.22793 0.23638 0.23887 0.24368 0.24496 0.25625 0.25714 0.26713 0.27211 0.28156 0.29008 0.29591 0.30062 0.30191 0.30750 0.31244 0.31317 0.32258 0.32708 0.33205 0.33496 0.33770 0.34151 0.34396 0.34831 0.35446 0.36454 0.36758 0.36907 0.37024 0.37338 0.37889 0.38305 0.38425 0.39348 0.39658 0.40134 0.40957 0.41278 0.42008 0.43584 0.43777 0.44129 0.44723 0.46603 0.47870 0.48833 0.49599 0.50540 0.51789 0.52503 0.53070 0.53299 0.54778 0.55300 0.57565 0.57978 0.58582 0.59135 0.60360 0.60938 0.61427 0.61723 0.62321 0.62620 0.64023 0.64251 0.64549 0.65222 0.66096 0.66795 0.67375 0.68087 0.69150 0.70375 0.71036 0.71764 0.72284 0.72403 0.72716 0.74009 0.74503 0.75228 0.76473 0.78039 0.78392 0.79688 0.80097 0.81009 0.81985 0.82792 0.83383 0.83929 0.84784 0.85400 0.85469 0.87553 0.88668 0.89552 0.90084 0.90922 0.91881 0.93918 0.93965 0.96748 0.97241 0.97882 0.98909 0.99620 1.00473 1.01427 1.01656 1.02754 1.03793 1.04348 1.05022 1.05558 1.06103 1.07389 1.07489 1.08153 1.08917 1.09704 1.10728 1.11326 1.11769 1.12377 1.12869 1.13533 1.14176 1.14623 1.15436 1.16096 1.16830 1.17096 1.17699 1.18314 1.18603 1.19663 1.20981 1.21623 1.22729 1.23010 1.23364 1.24472 1.25053 1.25766 1.26228 1.27065 1.28077 1.28575 1.29400 1.29991 1.31085 1.31395 1.32198 1.32965 1.34386 1.34921 1.35245 1.37242 1.37800 1.38441 1.39756 1.40178 1.41188 1.41710 1.42963 1.43075 1.43870 1.44989 1.46283 1.46748 1.47377 1.48217 1.48920 1.49271 1.49622 1.50439 1.51499 1.52536 1.53145 1.54138 1.54938 1.55135 1.55860 1.56656 1.57327 1.59167 1.60187 1.61392 1.61731 1.62555 1.63646 1.64397 1.66083 1.66927 1.67332 1.69002 1.69222 1.70295 1.71728 1.72187 1.72762 1.75788 1.76167 1.77925 1.78650 1.79288 1.80228 1.80698 1.81538 1.82935 1.84921 1.87027 1.89188 1.90793 1.92552 1.94123 1.95611 1.96721 1.97924 2.01958 2.03372 2.05532 2.08278 2.09949 2.12442 2.14125 2.15938 2.16564 2.17699 2.19373 2.22448 2.23656 2.27157 2.27489 2.28021 2.29107 2.31358 2.32748 2.35123 2.35961 2.37955 2.38632 2.40486 2.44949 2.45769 2.47508 2.50763 2.55333 2.66932 2.72934 2.75540 2.80404 2.80828 2.81572 2.83377 2.84324 2.86809 2.87132 2.87702 2.90310 2.93051 2.93382 2.94641 2.95211 2.98169 2.99312 3.00837 3.01971 3.03065 3.08748 3.16736 3.20434 3.24782 3.26580 3.27112 3.28142 3.29343 3.29694 3.32197 3.33180 3.34636 3.35104 3.37921 3.39383 3.40562 3.42061 3.43490 3.44681 3.46514 3.47332 3.49432 3.50422 3.50469 3.52157 3.52286 3.53563 3.55704 3.56223 3.56668 3.57476 3.58322 3.59022 3.59820 3.60854 3.61471 3.63045 3.65773 3.67301 3.67983 3.69378 3.70284 3.70647 3.72768 3.73351 3.74079 3.79064 3.81973 3.82822 3.92931 3.93732 3.95786 3.98462 4.02753 4.03143 4.05597 4.08276 4.09821 4.12915 4.15365 4.17305 4.18414 4.21867 4.24748 4.26127 4.26988 4.28557 4.30075 4.30955 4.32416 4.34365 4.36768 4.38651 4.39571 4.40545 4.42379 4.43975 4.45148 4.46279 4.47351 4.48437 4.49710 4.50351 4.51222 4.56552 4.75404 4.76190 4.76958 4.79767 4.80960 4.81471 4.83022 4.83732 4.85465 4.85495 4.86436 4.88310 4.88689 4.89969 4.91108 4.92617 4.94004 4.96676 4.97087 4.98718 4.99937 5.00376 5.01890 5.03014 5.03574 5.05436 5.05591 5.07602 5.10754 5.12519 5.13233 5.13478 5.13604 5.14073 5.14311 5.14749 5.15557 5.16063 5.19511 5.19931 5.21102 5.27403 5.27796 5.29978 5.31131 5.31774 5.32773 5.34149 5.34816 5.35451 5.37135 5.38386 5.39228 5.40028 5.40389 5.40998 5.41145 5.42849 5.43833 5.44243 5.44420 5.44881 5.45952 5.47583 5.48277 5.49082 5.51160 5.52107 5.53102 5.54214 5.54974 5.56142 5.56540 5.58075 5.58833 5.60068 5.62047 5.63468 5.65929 5.67491 5.69493 5.69723 5.70588 5.70794 5.71511 5.72265 5.73064 5.74034 5.74377 5.74576 5.77382 5.78522 5.78948 5.81148 5.81846 5.82963 5.86126 5.88268 5.90554 5.91964 5.93234 5.94866 5.95922 5.97536 6.01047 6.01792 6.03241 6.05405 6.11166 6.24804 6.54475 6.59460 6.62700 6.63974 6.69037 6.73643 6.78484 6.78617 6.78880 6.79744 6.81241 6.84702 6.87404 6.89196 6.91666 6.99301 7.01408 7.02698 7.03427 7.07278 7.08431 7.09404 7.10152 7.10880 7.11702 7.12750 7.13648 7.14822 7.16080 7.16554 7.17415 7.19320 7.20701 7.22317 7.25096 7.25980 7.29571 7.31358 7.37261 7.47304 7.50742 7.53013 7.56269 7.58811 7.78945 8.16835 8.20149 14.44587 14.48097 14.48766 14.49461 14.49571 14.49932 14.50200 14.50760 14.50826 14.51363 14.51692 14.52157 14.52831 14.53294 14.55658 14.56177 14.56360 14.57217 14.57452 14.57969 14.59903 14.60263 14.61293 14.62835 14.65009 14.67923 14.72536 14.78110 14.78388 14.79483 14.79963 14.80487 14.81180 14.81672 14.82407 14.83597 15.12190 15.14176 15.17737 15.20053 15.20671 15.21080 15.21170 15.21813 15.22387 16.13855 19.47459 19.48745 19.50721 19.51360 19.52366 19.53365 19.53421 19.55586 19.58717 19.61551 19.66337 19.69631 19.70997 19.77999 19.80705 50.12088 50.12703 50.15303 50.16628 50.16725 50.17885 50.18269 50.21577 50.32929 67.13653 67.20005 67.21958 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.295316 -0.516298 -0.485042 -0.471341 -1.191170 0.457950 0.372624 0.504212 0.369551 -0.631836 0.317302 -0.639105 0.379280 0.301950 0.239332 -0.759943 0.225036 -0.883727 0.570782 -0.667154 0.262076 -0.713070 0.454132 0.227356 -0.717205 0.347581 0.355282 -0.648114 0.313192 0.331052 -1.00000 -0.5859 2.6462 -0.5733 2.7703 -115.5236 -97.7380 -106.3281 1.1164 -0.7692 -1.4533 -8.9937 8.7919 0.2018 1.1164 -0.7692 -1.4533 -10.5714 69.1621 -14.8981 1.1608 -52.8120 -35.9626 0.5489 0.7657 -6.7302 -2.2077 -2139.7918 -1432.1529 -955.9738 16.6265 4.5808 12.2985 -32.7355 -2.5348 30.8985 -647.4761 -638.0132 -477.8570 35.3555 -11.7883 -7.4844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF47 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5498578 RMSD=4.046e-09 Dipole=0.4491998,0.6932103,0.7110527 Quadrupole=-1.4659077,2.536842,-1.0709343,3.7050151,-1.3695218,5.0442796 PG=C01 [X(B1F3H17O9)] 0 -1.2532999484 -1.2041400796 -0.0568400213 0 -0.9808372335 -1.1252455711 1.3517782113 0 -1.8125310122 -2.4576607978 -0.3288973961 0 -2.1981585967 -0.1705233236 -0.3709993311 0 -0.0552298414 -0.9510653705 -0.8402438241 0 0.5783743681 -1.6938997862 -0.7730301257 0 1.1755773642 1.842351053 -1.1074237888 0 1.050415889 1.9896102463 0.995240973 0 2.5163659866 -0.5153691533 1.7908153584 0 -1.7093606519 2.5542263175 0.1719378654 0 -1.0572231203 2.5567703646 0.8920832666 0 -1.0812260807 0.3046709035 -3.0950368493 0 -0.5956498693 -0.2468696206 -2.4451341962 0 -1.9665066924 1.6210471589 0.0775363046 0 -1.9716022225 0.2920605837 -2.7245582807 0 0.6727965069 2.3872642266 1.8308140193 0 1.1820747768 3.1841595322 2.0026507076 0 1.5045290455 1.230106453 -0.4086547542 0 0.9227523451 0.4353920248 -0.517185416 0 3.1356151025 -0.6502745168 1.0392981472 0 2.9049547946 0.0698805475 0.4298113997 0 1.9592776209 -2.7918204662 -0.2251476969 0 2.477525262 -2.0977674218 0.2478223404 0 1.5590608152 -3.3269953146 0.4668916521 0 -0.0229931256 2.7491105951 -2.1139625676 0 -0.6727708491 2.8420737725 -1.387831212 0 -0.3765393218 2.0016782875 -2.6363900284 0 1.1166426044 -0.2078863299 2.9089681112 0 0.9437023094 0.7426337528 2.7954720408 0 0.3654682937 -0.6263778945 2.4524526512