Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF17 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:-1.1401,-1.9351,.2596;-1.6654,-.7989,.9177;-1.398,-3.0761,1.0038;-1.7762,-2.051,-.9962;.3021,-1.7151,.0859;.7224,-2.5335,-.1859;.066,1.9449,1.2376;3.3201,1.7448,-.2193;-1.8763,-.4712,-2.3633;-.0937,.9607,2.6909;.7683,.4937,2.6578;3.2087,1.472,-2.0832;2.957,2.3432,-2.3937;-.72,.3029,2.3705;2.3564,.9907,-2.0077;3.1344,1.928,.7184;2.27,2.3609,.7054;.1789,2.4006,.3721;.4057,1.697,-.2644;-1.6635,.4108,-2.6906;-2.046,1.0061,-2.0123;-2.4763,1.8451,-.4599;-1.6327,2.2482,-.1807;-2.532,1.052,.0831;.7882,.4185,-1.5645;-.032,.4479,-2.1122;.6908,-.3864,-1.0143;2.2205,-.366,2.0513;1.717,-.862,1.3935;2.6455,.3704,1.5689; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229311/Gau-31207.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229311/" 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/ CONF17 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 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4142 1.3865 1.4125 1.4692 0.9593 1.7683 1.7624 0.9846 1.887 0.9733 0.9645 0.9809 0.9631 1.7933 0.9585 0.9817 1.7271 0.9669 1.8408 0.9755 1.9001 1.8631 0.9801 1.7313 1.8164 0.9758 0.9628 0.9867 0.9799 0.9656 0.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 10 8 8 13 8 8 17 7 7 19 9 9 21 20 21 21 23 18 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 28 13 15 15 17 30 30 19 23 23 21 26 26 22 23 24 24 22 19 26 27 26 27 27 29 30 30 110.0214 108.2009 107.4195 109.0223 111.6709 110.4377 109.6263 113.6908 111.6168 99.1117 99.5555 103.592 162.0451 101.7754 92.6504 104.0386 103.9934 109.6628 98.4906 105.4513 96.2753 88.5114 103.5545 96.5579 97.106 164.6704 103.3297 96.6149 103.236 160.1616 97.9393 127.0461 120.4323 101.3221 98.712 104.6816 93.1137 99.0803 106.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 12 12 18 20 5 16 10 12 12 18 20 5 16 7 8 15 19 26 27 30 7 8 15 19 26 27 30 18 16 25 25 25 25 28 18 16 25 25 25 25 28 1 1 16 2 1 7 7 1 1 16 2 1 7 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.3093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.687 168.0447 181.4183 167.5224 173.4344 169.0441 183.2009 191.3074 172.5907 176.6163 187.429 185.7733 182.4508 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 13 13 15 15 7 14 10 10 8 8 8 13 13 13 8 8 17 17 7 7 7 23 23 23 7 19 9 26 9 9 9 21 21 21 20 20 21 24 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 12 12 12 12 10 10 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 22 22 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 16 16 16 16 11 11 28 28 25 25 25 25 25 25 28 28 28 28 25 25 25 25 25 25 23 23 21 21 25 25 25 25 25 25 22 22 23 23 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 17 30 17 30 28 28 29 30 19 26 27 19 26 27 11 29 11 29 15 26 27 15 26 27 22 22 22 22 15 19 27 15 19 27 23 24 18 18 168.1156 -66.1815 47.399 173.1019 -74.0917 51.6112 179.8996 76.9808 -25.6178 -55.1004 -158.0193 99.3821 52.1631 141.8935 -52.8452 36.8853 47.8283 148.501 -56.2191 44.4536 -39.4004 62.8243 -38.0728 68.797 39.1238 146.2139 -62.8942 -62.0176 45.0726 -164.0356 -126.9121 -33.1646 -19.8899 73.8576 -117.8533 112.0584 5.0349 146.4652 16.3769 -90.6465 -65.1798 40.2025 55.4076 -43.1291 141.9282 -109.9634 -10.2198 -114.2284 -6.12 93.6235 64.437 -40.8917 -61.6132 38.6021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1064.4189075313 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= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00335 0.00382 0.00474 0.00535 0.00650 0.00735 0.00803 0.00948 0.01225 0.01286 0.01556 0.01677 0.01788 0.01860 0.02101 0.02507 0.02737 0.03118 0.03444 0.03956 0.04282 0.04614 0.04966 0.05119 0.05228 0.05530 0.05686 0.05850 0.05916 0.06144 0.06383 0.06490 0.06787 0.06854 0.06964 0.07263 0.07582 0.08027 0.08126 0.08373 0.09141 0.09381 0.09606 0.10194 0.10663 0.11346 0.11818 0.12216 0.12533 0.13102 0.13496 0.14547 0.14867 0.17488 0.17723 0.22177 0.24240 0.25366 0.26086 0.27917 0.37474 0.43355 0.43474 0.47333 0.47794 0.48286 0.49353 0.50406 0.50698 0.51175 0.51584 0.51920 0.52460 0.54004 0.54410 0.55073 0.55182 0.55363 0.55652 0.55919 0.58298 0.88126 1.12863 -8.01601743e-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 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 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 2.70665 2.63556 2.69846 2.77843 1.81757 3.35100 3.39706 1.86125 3.59405 1.84287 1.83417 1.85531 1.83005 3.45755 1.81632 1.86300 3.28213 1.83860 3.52855 1.84856 3.71915 3.52146 1.85279 3.35286 3.50662 1.84452 1.83181 1.86425 1.85706 1.83738 1.85043 1.92982 1.87692 1.87624 1.90786 1.94375 1.92800 1.90101 1.94355 2.00491 1.71719 1.74804 1.80223 2.77520 2.00381 1.62703 1.83410 1.81461 1.94181 1.74288 1.84456 1.60204 1.50066 1.80122 1.67493 1.68570 2.80308 1.85915 1.67317 1.80307 2.73051 1.72170 2.22615 2.04943 1.81487 1.74256 1.82354 1.63066 1.76044 1.85188 3.02745 2.90334 2.92020 3.17608 2.88753 3.00315 2.92158 3.18196 3.28035 3.10566 3.10255 3.27554 3.24261 3.18940 2.88654 -1.16796 0.77009 2.99877 -1.35352 0.87517 -3.11547 1.36390 -0.47659 -0.93579 -2.73961 1.70309 0.96873 2.47164 -0.85720 0.64570 0.95687 2.74005 -0.88894 0.89425 -0.71875 1.07166 -0.65694 1.21276 0.60987 2.57975 -1.19353 -1.38846 0.58142 3.09132 -2.27494 -0.62977 -0.39266 1.25251 -2.08515 1.89504 0.01167 2.61925 0.31625 -1.56711 -1.14364 0.69947 0.93687 -0.76889 2.41074 -1.89783 -0.13389 -2.06855 -0.09394 1.67001 1.20317 -0.64292 -1.13539 0.61609 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00000 -0.00005 0.00037 -0.00003 0.00005 -0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00001 -0.00004 0.00037 -0.00001 0.00033 -0.00002 0.00005 0.00023 -0.00001 0.00024 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00005 -0.00001 -0.00017 -0.00016 -0.00005 -0.00013 -0.00000 0.00012 0.00045 -0.00022 -0.00002 0.00001 -0.00004 -0.00021 -0.00001 -0.00004 -0.00011 -0.00009 -0.00014 -0.00006 0.00012 0.00021 -0.00035 -0.00004 0.00002 0.00006 0.00038 -0.00030 -0.00006 0.00006 -0.00014 -0.00010 -0.00004 -0.00004 0.00017 -0.00016 0.00053 -0.00000 -0.00000 -0.00010 0.00026 0.00005 -0.00013 0.00011 0.00020 -0.00000 -0.00029 -0.00016 0.00025 -0.00010 0.00026 -0.00008 0.00026 -0.00009 0.00007 0.00012 0.00018 -0.00014 -0.00009 -0.00003 -0.00002 -0.00012 0.00001 -0.00009 0.00037 0.00013 0.00047 0.00023 0.00024 0.00009 0.00002 -0.00004 -0.00030 -0.00004 -0.00045 -0.00080 -0.00054 -0.00095 -0.00012 -0.00019 -0.00019 -0.00025 0.00039 -0.00005 0.00010 0.00043 -0.00001 0.00013 -0.00031 -0.00032 0.00013 0.00030 -0.00024 0.00004 0.00007 -0.00034 -0.00006 -0.00004 -0.00041 -0.00029 0.00048 0.00015 0.00002 -0.00002 0.00007 -0.00004 0.00001 -0.00010 -0.00017 0.00002 -0.00010 0.00002 -0.00000 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00002 -0.00003 -0.00013 0.00001 -0.00011 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00005 -0.00005 -0.00004 0.00006 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00007 0.00005 0.00001 -0.00008 0.00008 0.00007 -0.00001 -0.00001 0.00006 0.00013 -0.00020 -0.00007 -0.00002 0.00014 -0.00022 -0.00006 -0.00007 0.00003 0.00012 0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00003 -0.00012 -0.00002 -0.00010 0.00004 0.00005 0.00002 -0.00011 -0.00010 -0.00013 0.00013 0.00008 0.00011 0.00006 0.00029 0.00031 0.00023 0.00025 0.00002 0.00002 -0.00010 -0.00010 -0.00001 -0.00006 0.00012 -0.00004 -0.00009 0.00009 0.00004 0.00006 0.00001 0.00004 -0.00008 -0.00002 -0.00007 -0.00004 0.00003 -0.00003 -0.00002 0.00004 0.00005 0.00000 -0.00006 -0.00012 -0.00019 -0.00000 -0.00006 -0.00013 -0.00002 -0.00005 0.00005 0.00005 0.00003 -0.00002 0.00004 -0.00005 0.00001 -0.00015 0.00020 -0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00036 0.00000 0.00026 -0.00001 0.00002 0.00010 0.00001 0.00013 0.00002 -0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00007 -0.00021 -0.00017 -0.00004 -0.00014 0.00001 0.00013 0.00051 -0.00021 0.00000 0.00003 -0.00004 -0.00022 0.00004 -0.00009 -0.00014 -0.00003 -0.00010 -0.00007 0.00013 0.00019 -0.00036 -0.00001 0.00004 0.00004 0.00030 -0.00025 -0.00005 -0.00002 -0.00006 -0.00003 -0.00005 -0.00005 0.00023 -0.00002 0.00034 -0.00007 -0.00002 0.00004 0.00005 -0.00001 -0.00019 0.00014 0.00031 0.00001 -0.00031 -0.00015 0.00025 -0.00018 0.00023 -0.00020 0.00024 -0.00019 0.00011 0.00017 0.00020 -0.00025 -0.00019 -0.00016 0.00011 -0.00004 0.00012 -0.00003 0.00066 0.00044 0.00070 0.00048 0.00027 0.00011 -0.00008 -0.00014 -0.00031 -0.00010 -0.00033 -0.00084 -0.00064 -0.00086 -0.00008 -0.00012 -0.00017 -0.00021 0.00031 -0.00006 0.00002 0.00039 0.00002 0.00011 -0.00033 -0.00028 0.00017 0.00030 -0.00030 -0.00008 -0.00012 -0.00035 -0.00012 -0.00017 -0.00043 -0.00034 0.00053 0.00020 2.70667 2.63554 2.69849 2.77839 1.81758 3.35085 3.39726 1.86124 3.59400 1.84285 1.83417 1.85532 1.83004 3.45756 1.81631 1.86297 3.28249 1.83860 3.52881 1.84856 3.71917 3.52157 1.85280 3.35299 3.50664 1.84451 1.83182 1.86424 1.85710 1.83739 1.85040 1.92982 1.87688 1.87627 1.90782 1.94376 1.92804 1.90094 1.94334 2.00474 1.71715 1.74790 1.80223 2.77533 2.00432 1.62681 1.83410 1.81463 1.94177 1.74266 1.84461 1.60195 1.50052 1.80119 1.67483 1.68564 2.80321 1.85934 1.67281 1.80306 2.73054 1.72174 2.22646 2.04918 1.81482 1.74254 1.82348 1.63063 1.76039 1.85184 3.02768 2.90332 2.92054 3.17601 2.88751 3.00319 2.92163 3.18195 3.28015 3.10580 3.10286 3.27556 3.24230 3.18925 2.88679 -1.16814 0.77031 2.99857 -1.35328 0.87498 -3.11535 1.36407 -0.47639 -0.93603 -2.73979 1.70294 0.96884 2.47159 -0.85709 0.64567 0.95753 2.74049 -0.88824 0.89473 -0.71848 1.07177 -0.65702 1.21262 0.60957 2.57965 -1.19386 -1.38930 0.58078 3.09046 -2.27503 -0.62989 -0.39283 1.25230 -2.08484 1.89497 0.01169 2.61964 0.31627 -1.56701 -1.14397 0.69919 0.93704 -0.76859 2.41044 -1.89791 -0.13401 -2.06889 -0.09406 1.66984 1.20275 -0.64326 -1.13485 0.61629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001756 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.860918e-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 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4323 1.3947 1.428 1.4703 0.9618 1.7733 1.7976 0.9849 1.9019 0.9752 0.9706 0.9818 0.9684 1.8297 0.9612 0.9859 1.7368 0.9729 1.8672 0.9782 1.9681 1.8635 0.9805 1.7743 1.8556 0.9761 0.9693 0.9865 0.9827 0.9723 0.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 10 8 8 13 8 8 17 7 7 19 9 9 21 20 21 21 23 18 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 28 13 15 15 17 30 30 19 23 23 21 26 26 22 23 24 24 22 19 26 27 26 27 27 29 30 30 110.5705 107.5399 107.5007 109.3124 111.3685 110.4661 108.9201 111.3571 114.8729 98.388 100.1554 103.26 159.0075 114.81 93.2217 105.0862 103.9693 111.2574 99.8598 105.6858 91.7901 85.9816 103.2022 95.9666 96.5836 160.6044 106.5215 95.8654 103.3081 156.4466 98.646 127.549 117.4235 103.9843 99.8414 104.4814 93.43 100.8657 106.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 12 12 18 20 5 16 10 12 12 18 20 5 7 8 15 19 26 27 30 7 8 15 19 26 27 18 16 25 25 25 25 28 18 16 25 25 25 25 1 1 16 2 1 7 7 1 1 16 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.3493 167.3151 181.9758 165.4432 172.0679 167.3945 182.3128 187.95 177.9409 177.763 187.6747 185.788 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 13 13 15 15 7 14 10 10 8 8 8 13 13 13 8 8 17 17 7 7 7 23 23 23 7 19 9 26 9 9 9 21 21 21 20 20 21 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 12 12 12 12 10 10 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 22 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 16 16 16 16 11 11 28 28 25 25 25 25 25 25 28 28 28 28 25 25 25 25 25 25 23 23 21 21 25 25 25 25 25 25 22 22 23 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 17 30 17 30 28 28 29 30 19 26 27 19 26 27 11 29 11 29 15 26 27 15 26 27 22 22 22 22 15 19 27 15 19 27 23 24 18 165.3865 -66.9193 44.1228 171.817 -77.551 50.1433 -178.5032 78.1455 -27.3065 -53.6166 -156.9679 97.5801 55.5041 141.6143 -49.1142 36.9961 54.8246 156.9936 -50.9324 51.2366 -41.1813 61.4018 -37.64 69.4861 34.9431 147.8087 -68.3842 -79.5529 33.3127 177.1197 -130.3447 -36.0833 -22.4977 71.7638 -119.4702 108.5775 0.6688 150.072 18.1198 -89.789 -65.5259 40.0768 53.6786 -44.0542 138.1255 -108.7379 -7.6711 -118.519 -5.3823 95.6844 68.9368 -36.8368 -65.0528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337617257 0 0 0 0 0 0 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:-1.1401,-1.9351,.2596;-1.6654,-.7989,.9177;-1.398,-3.0761,1.0038;-1.7762,-2.051,-.9962;.3022,-1.7151,.0859;.7224,-2.5335,-.1859;.066,1.9449,1.2376;3.3201,1.7448,-.2193;-1.8763,-.4711,-2.3633;-.0937,.9607,2.6909;.7683,.4937,2.6578;3.2087,1.472,-2.0832;2.957,2.3432,-2.3936;-.72,.3029,2.3705;2.3564,.9907,-2.0077;3.1344,1.928,.7184;2.27,2.3609,.7054;.1789,2.4006,.3721;.4057,1.697,-.2644;-1.6634,.4108,-2.6906;-2.046,1.0061,-2.0123;-2.4763,1.8451,-.4599;-1.6327,2.2482,-.1807;-2.532,1.052,.0831;.7882,.4185,-1.5645;-.032,.4479,-2.1122;.6908,-.3864,-1.0143;2.2205,-.366,2.0513;1.717,-.862,1.3935;2.6455,.3704,1.5689; 0.000000 1.414196 0.000000 1.386461 2.294519 0.000000 1.412504 2.289759 2.279048 0.000000 1.469229 2.324354 2.363336 2.367095 0.000000 2.006401 3.150963 2.491232 2.670653 0.959280 0.000000 4.179157 3.260097 5.235307 4.934629 3.844225 4.744812 0.000000 5.802074 5.711197 6.855465 6.401817 4.601320 5.005239 3.570959 0.000000 3.092729 3.304033 4.283949 2.091614 3.505972 3.968341 4.751476 6.042343 0.000000 3.923238 2.951403 4.565468 5.049355 3.755405 4.599108 1.762438 4.553900 5.547362 0.000000 3.910466 3.259020 4.491289 5.128439 3.422084 4.153608 2.148459 4.044059 5.756361 0.980894 0.000000 6.000731 6.157780 7.171910 6.200123 4.828102 5.081804 4.596481 1.887024 5.450829 5.827430 5.421160 0.000000 6.490793 6.496489 7.738113 6.607958 5.446728 5.800828 4.658650 2.284250 5.593126 6.088619 5.807599 0.958496 0.000000 3.104985 2.053879 3.707465 4.241596 3.215101 4.081821 2.144158 5.010850 4.934101 0.963147 1.527694 6.052831 6.354614 0.000000 5.091812 5.285361 6.301101 5.230003 3.990583 4.290531 4.085164 2.167012 4.492119 5.299159 4.953371 0.981711 1.529374 5.395035 0.000000 5.779748 5.523919 6.757626 6.548755 4.657721 5.151735 3.112088 0.973315 6.352998 3.904759 3.378902 2.839425 3.144661 4.497457 2.985939 0.000000 5.502995 5.051370 6.565402 6.223460 4.568412 5.210040 2.305179 1.528848 5.884642 3.389686 3.090882 3.073628 3.174311 3.993528 3.040691 0.966902 0.000000 4.533265 3.733024 5.734105 5.050845 4.127514 4.995193 0.984642 3.262979 4.466908 2.743073 3.034427 4.008773 3.920583 3.033480 3.520345 3.013055 2.117835 0.000000 3.982015 3.451998 5.257824 4.398153 3.431659 4.243065 1.559798 2.915094 3.783399 3.086356 3.180948 3.348870 3.385326 3.186502 2.709792 2.909476 2.203758 0.975519 0.000000 3.805379 3.805613 5.087019 2.990659 4.011485 4.542526 4.557962 5.720339 0.964518 5.632669 5.875757 5.023200 5.017092 5.149407 4.118416 6.078041 5.550392 4.090642 3.438320 0.000000 3.825303 3.462301 5.116770 3.232775 4.161908 4.850624 3.988025 5.705795 1.527781 5.092580 5.476536 5.275805 5.192714 4.632737 4.402430 5.928257 5.277249 3.546913 3.089317 0.980146 0.000000 4.073470 3.089638 5.246310 3.994678 4.548971 5.429472 3.058560 5.802254 3.057461 4.048038 4.698206 5.923951 5.788687 3.670724 5.145920 5.733721 4.914352 2.837390 2.892456 2.773789 1.816386 0.000000 4.235115 3.239116 5.459506 4.378170 4.418420 5.330175 2.233625 4.978426 3.495402 3.503171 4.110885 5.259315 5.096247 3.335529 4.564167 4.861698 4.003537 1.900144 2.113262 3.110668 2.251361 0.975764 0.000000 3.300216 2.207557 4.378950 3.371167 3.961031 4.849718 2.979938 5.900754 2.955470 3.571372 4.222861 6.150196 6.158870 3.012801 5.317129 5.768875 5.015952 3.041606 3.027769 2.976371 2.151542 0.962790 1.519633 0.000000 3.547612 3.696427 4.856811 3.605212 2.740942 3.258722 3.271621 3.158965 2.920501 4.379582 4.223010 2.690239 3.015900 4.215795 1.727108 3.604879 3.334805 2.837337 1.863107 2.697889 2.928941 3.729947 3.335160 3.760336 0.000000 3.540088 3.660977 4.898403 3.245293 3.101945 3.628806 3.670480 4.062235 2.075861 4.830880 4.836885 3.398759 3.550473 4.537596 2.451491 4.497747 4.110686 3.166977 2.273005 1.731322 2.092368 3.264568 3.087762 3.381551 0.986697 0.000000 2.715401 3.074772 3.958571 2.976047 1.768321 2.301523 3.301022 3.476704 2.901199 4.019841 3.776877 3.306963 3.806509 3.731326 2.378570 3.785561 3.605437 3.154650 2.232586 2.997963 3.228818 3.913785 3.610340 3.695955 0.979906 1.556885 0.000000 4.118960 4.070975 4.640656 5.300934 3.059914 3.456494 3.262546 3.289336 6.023595 2.743170 1.793329 4.631205 5.257324 3.032527 4.281886 2.806072 3.041385 3.826470 3.593305 6.178483 6.049710 5.766730 5.163591 5.335865 3.967500 4.803234 3.426132 0.000000 3.255747 3.416249 3.841484 4.396165 2.106967 2.505474 3.260193 3.459270 5.213261 2.878240 2.082412 4.445228 5.114087 2.872386 3.925544 3.201441 3.341690 3.748827 3.319151 5.452240 5.408299 5.324216 4.834415 4.840957 3.354465 4.130973 2.660235 0.965557 0.000000 4.621687 4.513856 5.342982 5.656302 3.469857 3.899992 3.040159 2.354053 6.051202 3.018377 2.173676 3.855921 4.437427 3.460324 3.641507 1.840786 2.202039 3.411472 3.183928 6.058994 5.936296 5.702937 4.988961 5.429462 3.642818 4.552539 3.326653 0.977511 1.552992 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:-2.1609,-.6459,-.6274;-1.8842,-.6135,.7591;-3.0671,-1.6573,-.9071;-2.7284,.5948,-.9932;-.8849,-.8523,-1.3258;-1.052,-1.0641,-2.2464;1.1626,-.3544,1.8895;3.621,-.1666,-.6937;-1.8336,2.4279,-.5309;.4265,-1.9506,2.0174;.8224,-2.3684,1.2232;3.3755,1.3798,-1.7469;3.7114,2.066,-1.168;-.4698,-1.7363,1.7374;2.4065,1.3886,-1.5895;3.5814,-.8525,-.0043;3.1629,-.407,.7449;1.5353,.5399,1.7141;1.2873,.749,.7941;-1.1237,2.9902,-.1989;-1.0654,2.7506,.7497;-.9001,1.8615,2.325;.0123,1.5169,2.2942;-1.4325,1.0982,2.0779;.814,1.2625,-.9332;.1861,2.0014,-.7504;.2414,.5012,-1.1627;1.4478,-2.6226,-.4382;.7494,-2.09,-.8392;2.2371,-2.0474,-.3957; 0.5348037 0.3636245 0.3187223 -24.52888 -24.51940 -24.51255 -19.02763 -19.01835 -19.01834 -19.01620 -19.01459 -19.01382 -19.00757 -19.00690 -19.00678 -6.73181 -1.07964 -1.03700 -1.02951 -0.92727 -0.91908 -0.91240 -0.90947 -0.90297 -0.90038 -0.89823 -0.89004 -0.88413 -0.46042 -0.44264 -0.43525 -0.42826 -0.42614 -0.42405 -0.42082 -0.41962 -0.41736 -0.40618 -0.38250 -0.37874 -0.33497 -0.31904 -0.30670 -0.30512 -0.30109 -0.29934 -0.29399 -0.28957 -0.28339 -0.28330 -0.27954 -0.26576 -0.26354 -0.24621 -0.24128 -0.22671 -0.21934 -0.21754 -0.21523 -0.20996 -0.20919 -0.20821 -0.20476 -0.19816 0.08979 0.11432 0.12273 0.13192 0.14262 0.16998 0.17664 0.18700 0.19224 0.20053 0.21317 0.21710 0.22963 0.23127 0.23770 0.24044 0.24665 0.25147 0.25882 0.26506 0.27092 0.28081 0.28209 0.29247 0.29668 0.30102 0.30578 0.31143 0.31427 0.31949 0.32209 0.32771 0.33219 0.33524 0.34123 0.35127 0.35251 0.35588 0.36354 0.36596 0.36862 0.37253 0.38106 0.38675 0.38866 0.39215 0.39526 0.39590 0.40120 0.40698 0.41798 0.42386 0.42992 0.43912 0.45006 0.46543 0.47548 0.49470 0.50069 0.50595 0.51641 0.53430 0.53551 0.54032 0.56301 0.56632 0.58338 0.58951 0.60132 0.61139 0.61725 0.62549 0.64040 0.64548 0.64811 0.65772 0.66278 0.67313 0.68861 0.68949 0.69442 0.70526 0.71310 0.72595 0.73430 0.74608 0.75687 0.76013 0.76949 0.77584 0.79877 0.80943 0.82347 0.88168 1.03876 1.04749 1.05276 1.06115 1.07863 1.08710 1.09298 1.09889 1.10768 1.11370 1.12175 1.12859 1.13294 1.15164 1.16158 1.16342 1.16640 1.18118 1.18402 1.19283 1.20254 1.21796 1.22850 1.24671 1.24969 1.26602 1.27218 1.30404 1.31180 1.33186 1.36469 1.37434 1.37924 1.38873 1.40384 1.41240 1.43009 1.43423 1.43724 1.44751 1.46297 1.47026 1.48075 1.48314 1.48996 1.50047 1.50731 1.51395 1.51963 1.52876 1.53433 1.54162 1.56079 1.56908 1.57205 1.57502 1.59835 1.60965 1.61339 1.62480 1.63007 1.64381 1.64886 1.65494 1.67388 1.69669 1.70908 1.73230 1.73627 1.74433 1.76439 1.77459 1.78618 1.81572 1.82748 1.82956 1.84249 1.85670 1.88321 1.89038 1.89452 1.90316 1.93467 1.95754 2.10550 2.12136 2.14956 2.19942 2.20777 2.23496 2.25368 2.26031 2.27931 2.32329 2.34481 2.37218 2.38398 2.39169 2.42380 2.43099 2.44937 2.47967 2.49545 2.53361 2.54563 2.56008 2.56927 2.66281 2.73781 2.76342 2.78052 2.78735 2.79245 2.81387 2.82895 2.83493 2.84354 2.84823 2.88238 2.89212 2.90035 2.92363 2.96051 2.99361 3.17688 3.19053 3.20361 3.20724 3.21449 3.21892 3.23175 3.23265 3.24203 3.25487 3.25660 3.26066 3.26632 3.27558 3.28963 3.29588 3.32108 3.32673 3.35009 3.41827 3.44284 3.45022 3.45564 3.46446 3.47657 3.48859 3.51823 3.62438 3.77911 3.79939 3.81994 3.82807 3.84969 3.88124 3.89269 3.90882 3.92177 3.93248 3.94154 3.95841 3.96070 3.96976 3.99164 4.00884 4.01067 4.02557 4.02673 4.03794 4.04505 4.05338 4.06988 4.08460 4.09336 4.10216 4.22836 4.36447 4.38791 4.49956 4.77809 4.78701 5.12548 5.12649 5.13697 5.14137 5.15357 5.17889 5.20209 5.24422 5.26691 5.41694 5.46194 5.46967 5.50221 5.52656 5.55123 5.55987 5.59590 5.63687 5.67519 5.75181 5.76924 5.78049 5.78815 5.82542 5.84034 5.89741 5.91575 6.43600 6.46032 6.46801 6.52293 6.54196 6.57540 6.59681 6.72400 6.74911 14.69287 49.98220 50.01581 50.02177 50.02897 50.03379 50.04711 50.06297 50.07585 50.09299 66.95657 66.97198 66.97429 1-A. 0.5998 1.8901 -1.6429 2.5751 -122.0875 -113.0293 -100.1686 7.7050 1.1818 1.1342 -10.3257 -1.2675 11.5932 7.7050 1.1818 1.1342 -23.6569 4.9658 -40.2924 9.2264 45.0164 33.9450 -28.2558 -18.0946 -8.3673 12.1954 -2692.2226 -1674.5087 -1033.4591 62.9215 14.5190 142.1915 -12.6747 68.9095 23.2256 -655.4909 -625.7247 -465.5778 -1.7842 12.6930 -4.0351 0 0 0 0 0 0 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5063,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; 0.000000 1.432295 0.000000 1.394677 2.323863 0.000000 1.427963 2.307230 2.302496 0.000000 1.470284 2.340888 2.366680 2.380969 0.000000 2.000975 3.161625 2.462460 2.701445 0.961817 0.000000 4.166799 3.222330 5.238075 4.910429 3.856938 4.766408 0.000000 5.755716 5.661335 6.827689 6.342146 4.565306 4.996752 3.578695 0.000000 2.995080 3.243478 4.160946 1.923352 3.474190 3.952741 4.792265 6.079538 0.000000 3.865306 2.851279 4.514035 4.989641 3.750915 4.589440 1.797645 4.637153 5.507062 0.000000 3.837903 3.151563 4.421459 5.066548 3.400376 4.129186 2.170333 4.141377 5.718510 0.981787 0.000000 5.922783 6.107784 7.096296 6.105139 4.748963 5.022561 4.651078 1.901892 5.505380 5.908013 5.501310 0.000000 6.550199 6.634862 7.793947 6.608134 5.490038 5.823744 4.984412 2.464773 5.746683 6.427068 6.127014 0.961153 0.000000 3.044994 1.947480 3.658601 4.172831 3.216298 4.072430 2.187068 5.073460 4.856218 0.968421 1.529021 6.100666 6.641310 0.000000 5.038442 5.240942 6.260999 5.148150 3.956911 4.295915 4.113482 2.190858 4.526390 5.364888 5.033403 0.985859 1.545633 5.432543 0.000000 5.680474 5.418193 6.678991 6.441077 4.569403 5.086664 3.074416 0.975205 6.335114 3.952203 3.437978 2.852687 3.375026 4.521156 2.986097 0.000000 5.421440 4.957967 6.508716 6.123851 4.505410 5.171108 2.272217 1.534842 5.873023 3.454482 3.168758 3.104527 3.464063 4.031424 3.034499 0.972945 0.000000 4.532523 3.714340 5.746418 5.037243 4.143745 5.027320 0.984933 3.241077 4.555873 2.777971 3.060515 4.064188 4.250701 3.072376 3.538780 2.946778 2.040882 0.000000 3.963955 3.414695 5.255304 4.359187 3.444560 4.281235 1.564601 2.916702 3.844067 3.120033 3.220697 3.402564 3.674986 3.210541 2.731707 2.864129 2.145538 0.978217 0.000000 3.730316 3.754023 4.992818 2.838051 4.009174 4.561447 4.630612 5.804872 0.970599 5.637211 5.891416 5.135103 5.228054 5.110518 4.190140 6.113367 5.584046 4.211144 3.528992 0.000000 3.753376 3.402721 5.029067 3.090617 4.164215 4.869028 4.067211 5.793807 1.529064 5.095226 5.490167 5.399346 5.467156 4.591666 4.474502 5.969125 5.317721 3.680396 3.183271 0.980456 0.000000 3.920083 2.908257 5.082962 3.833821 4.453724 5.346868 3.029215 5.802345 3.049552 3.912658 4.570300 5.992902 6.100783 3.494739 5.155117 5.680213 4.868630 2.889296 2.886168 2.799436 1.855624 0.000000 4.163446 3.132624 5.386315 4.290829 4.398548 5.326939 2.228135 5.015350 3.537654 3.433621 4.056215 5.368030 5.458337 3.242040 4.613739 4.848392 3.988726 1.968092 2.135524 3.180267 2.329420 0.976075 0.000000 3.098043 1.982907 4.177949 3.194156 3.792743 4.686516 2.917873 5.811992 2.912645 3.388833 4.024027 6.111824 6.365361 2.789148 5.238759 5.627418 4.897792 3.052444 2.968386 2.970653 2.179591 0.969350 1.525763 0.000000 3.508342 3.649580 4.834134 3.532605 2.746761 3.312515 3.275705 3.174209 2.938035 4.401736 4.262563 2.706906 3.129252 4.216266 1.736829 3.573229 3.291125 2.840837 1.863478 2.734711 2.953454 3.674503 3.326875 3.637867 0.000000 3.501013 3.627141 4.866083 3.158159 3.110817 3.675988 3.703649 4.090721 2.109044 4.853649 4.872327 3.436070 3.674000 4.533033 2.465408 4.482783 4.088582 3.216624 2.309603 1.774257 2.123247 3.245714 3.113731 3.308447 0.986517 0.000000 2.684253 3.051353 3.943000 2.919839 1.773271 2.346130 3.323020 3.472390 2.893461 4.049829 3.813788 3.267600 3.873471 3.746718 2.356794 3.735195 3.560628 3.175720 2.250394 3.014175 3.245128 3.847548 3.607225 3.556356 0.982711 1.556854 0.000000 3.973705 3.931637 4.509541 5.169209 2.925493 3.325766 3.248607 3.340836 5.917246 2.768714 1.829659 4.614959 5.425260 3.034333 4.289794 2.830200 3.080080 3.801937 3.575775 6.133635 6.011985 5.614294 5.092826 5.089682 3.942842 4.768845 3.375545 0.000000 3.094959 3.268268 3.704254 4.249164 1.959388 2.380221 3.251659 3.521765 5.080579 2.896553 2.122708 4.428534 5.255732 2.861096 3.934519 3.226134 3.371121 3.730863 3.303287 5.378433 5.339584 5.144720 4.746072 4.565880 3.327861 4.083250 2.607490 0.972300 0.000000 4.489948 4.389331 5.227331 5.530237 3.341129 3.780384 3.031095 2.399574 5.978062 3.066172 2.232029 3.840691 4.616348 3.480366 3.645613 1.867228 2.248408 3.386806 3.167270 6.047027 5.933911 5.594697 4.950607 5.225501 3.616655 4.527090 3.269619 0.979203 1.559621 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:-2.0791,-.6014,-.6979;-1.8183,-.6585,.7093;-2.9938,-1.5873,-1.0672;-2.6308,.6848,-.9815;-.795,-.7746,-1.3929;-.9656,-.969,-2.3193;1.1636,-.4656,1.9153;3.6536,-.0921,-.6277;-1.8988,2.3764,-.4321;.3353,-2.0608,1.9444;.7407,-2.4474,1.1381;3.3831,1.4634,-1.6881;3.7756,2.2662,-1.3341;-.5482,-1.7999,1.6456;2.4265,1.5222,-1.4573;3.5525,-.8203,.0129;3.1323,-.3993,.7828;1.5641,.4261,1.7951;1.3024,.7148,.8979;-1.2406,2.9739,-.0423;-1.1999,2.6825,.893;-1.0177,1.5848,2.378;-.08,1.3155,2.4107;-1.4574,.8147,1.9865;.8325,1.3539,-.7883;.1813,2.0703,-.5988;.2852,.6022,-1.1064;1.3851,-2.544,-.5716;.6883,-1.9678,-.9291;2.1871,-1.9869,-.4983; 0.5397237 0.3684670 0.3269684 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= 401 400 400 400 401 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= 1.31D-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 2.35994330e-01 7.43607971e-01 -6.46369825e-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 0.003180539 0.000183777 0.000366564 -0.002426549 0.010651726 0.004050720 0.000031809 -0.008135982 0.004746311 -0.003630450 0.001700098 -0.009975579 0.005188579 0.003451552 0.001037633 0.000136715 -0.002424288 -0.000273470 -0.000419107 0.000046227 0.001377081 0.001326530 -0.000379668 -0.002984676 -0.001367838 -0.005224060 0.001791355 0.000482965 0.003597085 0.001018052 0.001204111 -0.001242605 0.001365171 0.003864556 -0.000575890 0.002126531 -0.000306641 0.003044723 -0.002536897 -0.003900439 -0.003996975 -0.001885968 -0.003298208 -0.001601611 -0.000492708 0.002073848 -0.001804039 0.003449025 -0.004018159 0.002700118 -0.000515878 0.000748510 0.002493893 -0.000246687 0.000903681 -0.001821385 -0.001887834 0.001028748 0.001637551 -0.002249176 -0.001856278 0.001376214 0.000569001 -0.001642188 0.001652973 -0.003214033 0.002455818 0.001864698 0.001621603 -0.000110810 -0.004658869 0.003392341 0.001233881 0.002710452 0.000215320 0.000238313 -0.000213736 -0.001210759 -0.000953225 -0.003211675 0.002001658 0.000579106 0.000470189 0.003419107 -0.002974437 -0.003319172 -0.003750413 0.002226621 0.001028681 -0.001323397 0.010651726 0.002901160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50169250312 -1012.50169289700 -0.000000393880 -1012.50169289633 0.000000000671 -1012.50169290259 -0.000000006258 -1012.50169290275 -0.000000000159 -1012.50169290277 -0.000000000021 -1012.50169290 6 1.009394294087e+03 -4.556750057713e+03 1.465007924374e+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) PT22555.800S Tue Aug 1 18:39:51 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 1.012115 -0.492706 -0.387086 -0.467220 -0.846699 0.269467 0.447835 0.391935 0.284573 -0.668188 0.365977 -0.651704 0.236660 0.270055 0.393700 -0.711626 0.297839 -0.835724 0.407427 -0.666255 0.383583 -0.642837 0.358803 0.279417 -0.918650 0.446430 0.416548 -0.755381 0.352666 0.429046 -1.00000 -24.53812 -24.52689 -24.52035 -19.02799 -19.02217 -19.02032 -19.01333 -19.01114 -19.00711 -19.00510 -19.00317 -18.99965 -6.74420 -1.08374 -1.04354 -1.03549 -0.92429 -0.91417 -0.90895 -0.90544 -0.89982 -0.89550 -0.89375 -0.88621 -0.87864 -0.46786 -0.44399 -0.43572 -0.42470 -0.42139 -0.41871 -0.41751 -0.41489 -0.41101 -0.40455 -0.38584 -0.38237 -0.33413 -0.32238 -0.31237 -0.30338 -0.29980 -0.29604 -0.29469 -0.29017 -0.28413 -0.27942 -0.27611 -0.26776 -0.26493 -0.25306 -0.24574 -0.22629 -0.21921 -0.21569 -0.21332 -0.21045 -0.20507 -0.20298 -0.19962 -0.19196 0.09006 0.11467 0.12445 0.13330 0.14169 0.17163 0.17871 0.18951 0.19452 0.20291 0.21302 0.21890 0.23339 0.23494 0.23860 0.24287 0.24723 0.25650 0.26007 0.26858 0.27308 0.28227 0.28408 0.29110 0.29974 0.30049 0.31181 0.31351 0.31622 0.31890 0.32861 0.33110 0.33623 0.33827 0.34279 0.35061 0.35416 0.36057 0.36300 0.36615 0.36981 0.37054 0.37798 0.38238 0.38670 0.39031 0.39386 0.39713 0.40140 0.40816 0.41496 0.42280 0.42730 0.43576 0.44457 0.45659 0.47123 0.47991 0.49530 0.50073 0.51466 0.52867 0.53469 0.54189 0.56237 0.56683 0.58124 0.58866 0.59355 0.60353 0.61773 0.62904 0.64290 0.64489 0.64726 0.65702 0.67122 0.67393 0.68939 0.69340 0.69908 0.70711 0.71601 0.72184 0.73663 0.74477 0.75156 0.76539 0.76766 0.77081 0.79426 0.81045 0.82286 0.88460 1.03966 1.04902 1.05347 1.06402 1.08300 1.09199 1.09491 1.10792 1.11398 1.11521 1.12090 1.13496 1.14156 1.15059 1.15913 1.16491 1.17136 1.18490 1.19071 1.19493 1.21420 1.22330 1.23485 1.23902 1.25729 1.26807 1.27592 1.29635 1.30458 1.33277 1.35020 1.37050 1.37787 1.39440 1.40276 1.40867 1.42821 1.43440 1.44031 1.45100 1.45569 1.47081 1.47925 1.48656 1.49172 1.49941 1.51059 1.51096 1.51846 1.53229 1.53686 1.54293 1.55692 1.56277 1.56875 1.58192 1.59207 1.60365 1.60732 1.62068 1.63169 1.64748 1.65428 1.66469 1.68115 1.69241 1.71318 1.72022 1.74630 1.75352 1.76855 1.77746 1.79075 1.81415 1.82498 1.83679 1.84795 1.86800 1.88225 1.88908 1.89482 1.90214 1.94581 1.95734 2.09543 2.11538 2.14620 2.18946 2.23509 2.24348 2.28852 2.30792 2.31391 2.31903 2.35073 2.36347 2.37149 2.40140 2.40913 2.42417 2.44592 2.45966 2.48107 2.51846 2.52807 2.54297 2.56068 2.61314 2.72218 2.75019 2.78158 2.78642 2.79077 2.80283 2.82484 2.83351 2.83480 2.85185 2.88491 2.89018 2.90166 2.91997 2.95100 2.98591 3.16832 3.18252 3.20783 3.20932 3.21249 3.21695 3.23337 3.23500 3.24897 3.26100 3.26212 3.26642 3.27096 3.27510 3.29070 3.29796 3.31549 3.33022 3.34036 3.41497 3.43960 3.44947 3.45283 3.46505 3.47108 3.47811 3.52502 3.61677 3.78335 3.79667 3.81747 3.82797 3.84032 3.88167 3.88448 3.90655 3.92006 3.92705 3.94091 3.95832 3.95982 3.97261 3.99132 3.99949 4.00696 4.02075 4.02776 4.04216 4.04409 4.05972 4.06411 4.07637 4.08563 4.09164 4.20590 4.33828 4.35900 4.48037 4.76804 4.77748 5.10718 5.13219 5.14631 5.14961 5.16222 5.18652 5.20675 5.24769 5.26404 5.41133 5.45519 5.46467 5.49857 5.52303 5.55032 5.55606 5.59564 5.63933 5.66775 5.74387 5.76304 5.76923 5.78345 5.80932 5.83055 5.90208 5.91106 6.43601 6.45860 6.47051 6.51875 6.54411 6.57657 6.62628 6.74519 6.76288 14.66200 49.97174 50.01398 50.02411 50.03259 50.03669 50.04772 50.06149 50.07125 50.08921 66.94905 66.96099 66.96778 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 1.023532 -0.510035 -0.376808 -0.471667 -0.843479 0.277734 0.436713 0.379731 0.287426 -0.655860 0.354011 -0.665199 0.242856 0.269682 0.387787 -0.695843 0.293242 -0.815361 0.408178 -0.652960 0.363715 -0.640926 0.335200 0.288059 -0.870812 0.432419 0.393827 -0.751629 0.363495 0.412970 -1.00000 2.16277651e-01 8.93586120e-01 -8.53304458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5497 2.2713 -2.1689 3.1882 -120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959 -9.4785 -0.8533 10.3318 10.5528 0.5240 -0.2959 -22.5435 11.0873 -45.2506 17.0492 44.7915 25.3584 -21.3622 -11.1108 -8.6090 8.5427 -2586.5731 -1614.2720 -1047.0633 100.0077 -14.0784 163.4512 -16.5400 72.2233 21.5253 -620.1950 -617.2833 -451.1663 -25.4127 2.2993 4.2413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5016929 4.897E-9 1.118E-5 -6.0864486,4.8890775,1.1973711,-5.1497918,-7.5301643,-1.3692892 C01 [X(B1F3H17O9)] 0.3930254 -0.1682352 -1.1792492 0.000042930 -0.000013787 0.000018130 -0.000005804 0.000006576 0.000005426 -0.000001626 0.000007954 -0.000010719 -0.000018449 -0.000000783 -0.000021687 -0.000006647 0.000015051 0.000016632 -0.000007178 -0.000006497 -0.000008553 -0.000005210 -0.000004237 0.000007555 -0.000003966 -0.000010928 -0.000005752 0.000002802 -0.000002635 -0.000003199 -0.000002643 0.000001835 0.000008953 -0.000002150 -0.000003682 -0.000005190 -0.000003848 0.000013110 0.000004605 0.000003692 -0.000008876 -0.000007607 0.000000569 0.000007575 -0.000003648 0.000016992 0.000006208 0.000008998 0.000010416 0.000014929 -0.000004472 -0.000010354 -0.000016763 0.000004456 0.000009491 0.000007620 0.000003739 -0.000000988 0.000002013 -0.000013881 0.000003333 0.000002530 -0.000012309 -0.000000685 -0.000009872 0.000019331 -0.000010476 0.000028353 -0.000005543 0.000012089 -0.000008311 0.000013059 0.000000474 -0.000007877 -0.000012997 -0.000001528 0.000016540 -0.000018600 -0.000009858 0.000002230 -0.000002016 -0.000010177 -0.000031632 0.000022447 0.000005585 -0.000002306 -0.000000014 0.000002183 0.000000480 -0.000000131 -0.000008970 -0.000004817 0.000002986 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5062,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF17 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5063,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; Optimization acidity/ CONF17 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/CONF17/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 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4323 1.3947 1.428 1.4703 0.9618 1.7733 1.7976 0.9849 1.9019 0.9752 0.9706 0.9818 0.9684 1.8297 0.9612 0.9859 1.7368 0.9729 1.8672 0.9782 1.9681 1.8635 0.9805 1.7743 1.8556 0.9761 0.9693 0.9865 0.9827 0.9723 0.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 10 8 8 13 8 8 17 7 7 19 9 9 21 20 21 21 23 18 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 28 13 15 15 17 30 30 19 23 23 21 26 26 22 23 24 24 22 19 26 27 26 27 27 29 30 30 110.5705 107.5399 107.5007 109.3124 111.3685 110.4661 108.9201 111.3571 114.8729 98.388 100.1554 103.26 159.0075 114.81 93.2217 105.0862 103.9693 111.2574 99.8598 105.6858 91.7901 85.9816 103.2022 95.9666 96.5836 160.6044 106.5215 95.8654 103.3081 156.4466 98.646 127.549 117.4235 103.9843 99.8414 104.4814 93.43 100.8657 106.105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 12 12 18 20 5 16 10 12 12 18 20 5 16 7 8 15 19 26 27 30 7 8 15 19 26 27 30 18 16 25 25 25 25 28 18 16 25 25 25 25 28 1 1 16 2 1 7 7 1 1 16 2 1 7 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.46 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.3493 167.3151 181.9758 165.4432 172.0679 167.3945 182.3128 187.95 177.9409 177.763 187.6747 185.788 182.7392 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 13 13 15 15 7 14 10 10 8 8 8 13 13 13 8 8 17 17 7 7 7 23 23 23 7 19 9 26 9 9 9 21 21 21 20 20 21 24 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 12 12 12 12 10 10 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 22 22 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 16 16 16 16 11 11 28 28 25 25 25 25 25 25 28 28 28 28 25 25 25 25 25 25 23 23 21 21 25 25 25 25 25 25 22 22 23 23 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 17 30 17 30 28 28 29 30 19 26 27 19 26 27 11 29 11 29 15 26 27 15 26 27 22 22 22 22 15 19 27 15 19 27 23 24 18 18 165.3865 -66.9193 44.1228 171.817 -77.551 50.1433 -178.5032 78.1455 -27.3065 -53.6166 -156.9679 97.5801 55.5041 141.6143 -49.1142 36.9961 54.8246 156.9936 -50.9324 51.2366 -41.1813 61.4018 -37.64 69.4861 34.9431 147.8087 -68.3842 -79.5529 33.3127 177.1197 -130.3447 -36.0833 -22.4977 71.7638 -119.4702 108.5775 0.6688 150.072 18.1198 -89.789 -65.5259 40.0768 53.6786 -44.0542 138.1255 -108.7379 -7.6711 -118.519 -5.3823 95.6844 68.9368 -36.8368 -65.0528 35.2993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00082 0.00098 0.00118 0.00177 0.00228 0.00323 0.00348 0.00393 0.00479 0.00624 0.00699 0.00763 0.00807 0.00856 0.00947 0.00966 0.01035 0.01082 0.01180 0.01290 0.01389 0.01436 0.01535 0.01549 0.01578 0.01709 0.01725 0.01748 0.01907 0.02057 0.02114 0.02280 0.02312 0.02471 0.02610 0.02735 0.02782 0.02887 0.03235 0.03677 0.03979 0.04134 0.04545 0.05706 0.05852 0.05922 0.06575 0.07484 0.07845 0.08552 0.09477 0.10426 0.10800 0.12510 0.12915 0.13683 0.16810 0.17790 0.20318 0.21877 0.26492 0.28671 0.35999 0.38302 0.42240 0.43231 0.43983 0.45056 0.45467 0.46801 0.47233 0.47638 0.47825 0.48448 0.48819 0.49085 0.50072 0.50664 0.51216 0.53865 0.54201 0.83446 1.13849 Angle between quadratic step and forces= 74.35 degrees. 1 2 3 0.00076392 0.00000107 0.00000000 0.00000104 0.00000015 0.00000015 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 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 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 2.70665 2.63556 2.69846 2.77843 1.81757 3.35100 3.39706 1.86125 3.59405 1.84287 1.83417 1.85531 1.83005 3.45755 1.81632 1.86300 3.28213 1.83860 3.52855 1.84856 3.71915 3.52146 1.85279 3.35286 3.50662 1.84452 1.83181 1.86425 1.85706 1.83738 1.85043 1.92982 1.87692 1.87624 1.90786 1.94375 1.92800 1.90101 1.94355 2.00491 1.71719 1.74804 1.80223 2.77520 2.00381 1.62703 1.83410 1.81461 1.94181 1.74288 1.84456 1.60204 1.50066 1.80122 1.67493 1.68570 2.80308 1.85915 1.67317 1.80307 2.73051 1.72170 2.22615 2.04943 1.81487 1.74256 1.82354 1.63066 1.76044 1.85188 3.02745 2.90334 2.92020 3.17608 2.88753 3.00315 2.92158 3.18196 3.28035 3.10566 3.10255 3.27554 3.24261 3.18940 2.88654 -1.16796 0.77009 2.99877 -1.35352 0.87517 -3.11547 1.36390 -0.47659 -0.93579 -2.73961 1.70309 0.96873 2.47164 -0.85720 0.64570 0.95687 2.74005 -0.88894 0.89425 -0.71875 1.07166 -0.65694 1.21276 0.60987 2.57975 -1.19353 -1.38846 0.58142 3.09132 -2.27494 -0.62977 -0.39266 1.25251 -2.08515 1.89504 0.01167 2.61925 0.31625 -1.56711 -1.14364 0.69947 0.93687 -0.76889 2.41074 -1.89783 -0.13389 -2.06855 -0.09394 1.67001 1.20317 -0.64292 -1.13539 0.61609 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00017 -0.00009 0.00002 -0.00054 -0.00027 0.00003 -0.00043 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00043 0.00002 0.00030 0.00003 -0.00067 -0.00016 0.00003 -0.00010 -0.00012 0.00004 0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00009 0.00008 -0.00000 -0.00012 -0.00038 -0.00080 -0.00008 -0.00024 0.00003 0.00027 0.00235 -0.00009 0.00011 0.00004 0.00001 -0.00052 0.00014 -0.00023 -0.00018 0.00005 -0.00014 -0.00022 0.00070 0.00019 -0.00073 -0.00003 0.00075 0.00001 0.00036 -0.00027 -0.00005 -0.00021 0.00004 -0.00001 0.00000 -0.00004 0.00033 -0.00016 0.00024 -0.00030 -0.00010 0.00036 -0.00000 -0.00013 -0.00072 0.00031 0.00041 -0.00004 -0.00057 -0.00014 0.00122 -0.00019 0.00112 -0.00029 0.00118 -0.00023 0.00026 0.00039 0.00040 -0.00083 -0.00069 -0.00069 0.00014 -0.00007 0.00014 -0.00008 0.00182 0.00134 0.00149 0.00100 0.00100 0.00074 -0.00097 -0.00102 -0.00082 -0.00061 -0.00059 -0.00333 -0.00312 -0.00309 0.00014 0.00012 -0.00008 -0.00009 0.00041 -0.00003 0.00004 0.00067 0.00022 0.00029 -0.00089 -0.00074 0.00109 0.00128 -0.00086 -0.00057 -0.00080 -0.00083 -0.00054 -0.00077 -0.00212 -0.00188 0.00162 0.00088 0.00002 -0.00007 0.00017 -0.00009 0.00002 -0.00054 -0.00027 0.00003 -0.00043 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00043 0.00002 0.00030 0.00003 -0.00067 -0.00015 0.00003 -0.00010 -0.00012 0.00004 0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00009 0.00008 -0.00000 -0.00012 -0.00038 -0.00080 -0.00008 -0.00024 0.00003 0.00027 0.00235 -0.00009 0.00011 0.00004 0.00001 -0.00052 0.00014 -0.00023 -0.00018 0.00005 -0.00014 -0.00022 0.00070 0.00019 -0.00073 -0.00003 0.00075 0.00001 0.00036 -0.00027 -0.00005 -0.00021 0.00004 -0.00001 0.00000 -0.00004 0.00033 -0.00016 0.00024 -0.00030 -0.00010 0.00036 -0.00000 -0.00013 -0.00072 0.00031 0.00041 -0.00004 -0.00057 -0.00014 0.00122 -0.00019 0.00112 -0.00029 0.00118 -0.00023 0.00026 0.00039 0.00040 -0.00083 -0.00069 -0.00069 0.00014 -0.00008 0.00014 -0.00008 0.00182 0.00134 0.00149 0.00100 0.00100 0.00074 -0.00097 -0.00102 -0.00082 -0.00061 -0.00059 -0.00333 -0.00312 -0.00309 0.00014 0.00012 -0.00008 -0.00009 0.00041 -0.00003 0.00004 0.00067 0.00022 0.00029 -0.00089 -0.00074 0.00109 0.00128 -0.00086 -0.00057 -0.00080 -0.00083 -0.00054 -0.00077 -0.00212 -0.00188 0.00162 0.00088 2.70666 2.63549 2.69863 2.77835 1.81759 3.35046 3.39679 1.86129 3.59363 1.84286 1.83416 1.85532 1.83004 3.45758 1.81630 1.86296 3.28257 1.83862 3.52885 1.84859 3.71848 3.52131 1.85282 3.35276 3.50650 1.84456 1.83181 1.86426 1.85716 1.83737 1.85042 1.92986 1.87689 1.87624 1.90778 1.94382 1.92799 1.90089 1.94317 2.00411 1.71712 1.74780 1.80226 2.77547 2.00616 1.62694 1.83421 1.81465 1.94182 1.74236 1.84471 1.60181 1.50048 1.80127 1.67480 1.68548 2.80378 1.85934 1.67244 1.80303 2.73126 1.72171 2.22651 2.04915 1.81481 1.74235 1.82358 1.63065 1.76044 1.85184 3.02778 2.90318 2.92044 3.17578 2.88743 3.00351 2.92158 3.18183 3.27962 3.10597 3.10296 3.27550 3.24204 3.18926 2.88776 -1.16815 0.77121 2.99848 -1.35234 0.87493 -3.11521 1.36429 -0.47619 -0.93662 -2.74030 1.70240 0.96887 2.47156 -0.85706 0.64563 0.95869 2.74139 -0.88745 0.89525 -0.71774 1.07240 -0.65791 1.21175 0.60905 2.57914 -1.19412 -1.39179 0.57829 3.08823 -2.27481 -0.62965 -0.39273 1.25242 -2.08473 1.89501 0.01171 2.61992 0.31647 -1.56683 -1.14454 0.69873 0.93796 -0.76761 2.40989 -1.89840 -0.13469 -2.06937 -0.09447 1.66924 1.20105 -0.64480 -1.13377 0.61697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.004707 0.000764 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.117547e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.8803661204 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) -0.0342197713 0.000000 1.432295 0.000000 1.394677 2.323863 0.000000 1.427963 2.307230 2.302496 0.000000 1.470284 2.340888 2.366680 2.380969 0.000000 2.000975 3.161625 2.462460 2.701445 0.961817 0.000000 4.166799 3.222330 5.238075 4.910429 3.856938 4.766408 0.000000 5.755716 5.661335 6.827689 6.342146 4.565306 4.996752 3.578695 0.000000 2.995080 3.243478 4.160946 1.923352 3.474190 3.952741 4.792265 6.079538 0.000000 3.865306 2.851279 4.514035 4.989641 3.750915 4.589440 1.797645 4.637153 5.507062 0.000000 3.837903 3.151563 4.421459 5.066548 3.400376 4.129186 2.170333 4.141377 5.718510 0.981787 0.000000 5.922783 6.107784 7.096296 6.105139 4.748963 5.022561 4.651078 1.901892 5.505380 5.908013 5.501310 0.000000 6.550199 6.634862 7.793947 6.608134 5.490038 5.823744 4.984412 2.464773 5.746683 6.427068 6.127014 0.961153 0.000000 3.044994 1.947480 3.658601 4.172831 3.216298 4.072430 2.187068 5.073460 4.856218 0.968421 1.529021 6.100666 6.641310 0.000000 5.038442 5.240942 6.260999 5.148150 3.956911 4.295915 4.113482 2.190858 4.526390 5.364888 5.033403 0.985859 1.545633 5.432543 0.000000 5.680474 5.418193 6.678991 6.441077 4.569403 5.086664 3.074416 0.975205 6.335114 3.952203 3.437978 2.852687 3.375026 4.521156 2.986097 0.000000 5.421440 4.957967 6.508716 6.123851 4.505410 5.171108 2.272217 1.534842 5.873023 3.454482 3.168758 3.104527 3.464063 4.031424 3.034499 0.972945 0.000000 4.532523 3.714340 5.746418 5.037243 4.143745 5.027320 0.984933 3.241077 4.555873 2.777971 3.060515 4.064188 4.250701 3.072376 3.538780 2.946778 2.040882 0.000000 3.963955 3.414695 5.255304 4.359187 3.444560 4.281235 1.564601 2.916702 3.844067 3.120033 3.220697 3.402564 3.674986 3.210541 2.731707 2.864129 2.145538 0.978217 0.000000 3.730316 3.754023 4.992818 2.838051 4.009174 4.561447 4.630612 5.804872 0.970599 5.637211 5.891416 5.135103 5.228054 5.110518 4.190140 6.113367 5.584046 4.211144 3.528992 0.000000 3.753376 3.402721 5.029067 3.090617 4.164215 4.869028 4.067211 5.793807 1.529064 5.095226 5.490167 5.399346 5.467156 4.591666 4.474502 5.969125 5.317721 3.680396 3.183271 0.980456 0.000000 3.920083 2.908257 5.082962 3.833821 4.453724 5.346868 3.029215 5.802345 3.049552 3.912658 4.570300 5.992902 6.100783 3.494739 5.155117 5.680213 4.868630 2.889296 2.886168 2.799436 1.855624 0.000000 4.163446 3.132624 5.386315 4.290829 4.398548 5.326939 2.228135 5.015350 3.537654 3.433621 4.056215 5.368030 5.458337 3.242040 4.613739 4.848392 3.988726 1.968092 2.135524 3.180267 2.329420 0.976075 0.000000 3.098043 1.982907 4.177949 3.194156 3.792743 4.686516 2.917873 5.811992 2.912645 3.388833 4.024027 6.111824 6.365361 2.789148 5.238759 5.627418 4.897792 3.052444 2.968386 2.970653 2.179591 0.969350 1.525763 0.000000 3.508342 3.649580 4.834134 3.532605 2.746761 3.312515 3.275705 3.174209 2.938035 4.401736 4.262563 2.706906 3.129252 4.216266 1.736829 3.573229 3.291125 2.840837 1.863478 2.734711 2.953454 3.674503 3.326875 3.637867 0.000000 3.501013 3.627141 4.866083 3.158159 3.110817 3.675988 3.703649 4.090721 2.109044 4.853649 4.872327 3.436070 3.674000 4.533033 2.465408 4.482783 4.088582 3.216624 2.309603 1.774257 2.123247 3.245714 3.113731 3.308447 0.986517 0.000000 2.684253 3.051353 3.943000 2.919839 1.773271 2.346130 3.323020 3.472390 2.893461 4.049829 3.813788 3.267600 3.873471 3.746718 2.356794 3.735195 3.560628 3.175720 2.250394 3.014175 3.245128 3.847548 3.607225 3.556356 0.982711 1.556854 0.000000 3.973705 3.931637 4.509541 5.169209 2.925493 3.325766 3.248607 3.340836 5.917246 2.768714 1.829659 4.614959 5.425260 3.034333 4.289794 2.830200 3.080080 3.801937 3.575775 6.133635 6.011985 5.614294 5.092826 5.089682 3.942842 4.768845 3.375545 0.000000 3.094959 3.268268 3.704254 4.249164 1.959388 2.380221 3.251659 3.521765 5.080579 2.896553 2.122708 4.428534 5.255732 2.861096 3.934519 3.226134 3.371121 3.730863 3.303287 5.378433 5.339584 5.144720 4.746072 4.565880 3.327861 4.083250 2.607490 0.972300 0.000000 4.489948 4.389331 5.227331 5.530237 3.341129 3.780384 3.031095 2.399574 5.978062 3.066172 2.232029 3.840691 4.616348 3.480366 3.645613 1.867228 2.248408 3.386806 3.167270 6.047027 5.933911 5.594697 4.950607 5.225501 3.616655 4.527090 3.269619 0.979203 1.559621 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:-2.0791,-.6014,-.6979;-1.8183,-.6585,.7093;-2.9938,-1.5873,-1.0672;-2.6308,.6848,-.9815;-.795,-.7746,-1.3929;-.9656,-.969,-2.3193;1.1636,-.4656,1.9153;3.6536,-.0921,-.6277;-1.8988,2.3764,-.4321;.3353,-2.0608,1.9444;.7407,-2.4474,1.1381;3.3831,1.4634,-1.6881;3.7756,2.2662,-1.3341;-.5482,-1.7999,1.6456;2.4265,1.5222,-1.4573;3.5525,-.8203,.0129;3.1323,-.3993,.7828;1.5641,.4261,1.7951;1.3024,.7148,.8979;-1.2406,2.9739,-.0423;-1.1999,2.6825,.893;-1.0177,1.5848,2.378;-.08,1.3155,2.4107;-1.4574,.8147,1.9865;.8325,1.3539,-.7883;.1813,2.0703,-.5988;.2852,.6022,-1.1064;1.3851,-2.544,-.5716;.6883,-1.9678,-.9291;2.1871,-1.9869,-.4983; 0.5397237 0.3684670 0.3269684 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= 1.31D-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= 401 400 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50169290275 -1012.50169290 1 1.009394293237e+03 -4.556750029541e+03 1.465007897052e+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= 860000000 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 83.21% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.77D+01 1.12D+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= 3.82D+00 2.83D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.01D-02 2.11D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.95D-04 1.44D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.30D-07 4.18D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.15D-10 1.31D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.71D-13 4.04D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.49D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.038 -0.287 96.584 -1.300 -0.331 92.004 115.756 0.648 114.079 0.198 0.786 112.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9242.300S Tue Aug 1 18:59:08 2023 -24.53812 -24.52689 -24.52035 -19.02799 -19.02217 -19.02032 -19.01333 -19.01114 -19.00711 -19.00510 -19.00317 -18.99965 -6.74421 -1.08374 -1.04354 -1.03549 -0.92429 -0.91417 -0.90895 -0.90544 -0.89982 -0.89550 -0.89375 -0.88621 -0.87864 -0.46786 -0.44399 -0.43572 -0.42470 -0.42139 -0.41871 -0.41751 -0.41489 -0.41101 -0.40455 -0.38584 -0.38237 -0.33413 -0.32238 -0.31237 -0.30338 -0.29980 -0.29604 -0.29469 -0.29017 -0.28413 -0.27942 -0.27611 -0.26776 -0.26493 -0.25306 -0.24574 -0.22629 -0.21921 -0.21569 -0.21332 -0.21045 -0.20507 -0.20298 -0.19962 -0.19196 0.09006 0.11467 0.12445 0.13330 0.14169 0.17163 0.17871 0.18951 0.19452 0.20291 0.21302 0.21890 0.23339 0.23494 0.23860 0.24287 0.24723 0.25650 0.26007 0.26858 0.27308 0.28227 0.28408 0.29110 0.29974 0.30049 0.31181 0.31351 0.31622 0.31890 0.32861 0.33110 0.33623 0.33827 0.34279 0.35061 0.35416 0.36057 0.36300 0.36615 0.36981 0.37054 0.37798 0.38238 0.38670 0.39031 0.39386 0.39713 0.40140 0.40816 0.41496 0.42280 0.42730 0.43576 0.44457 0.45659 0.47123 0.47991 0.49530 0.50073 0.51466 0.52867 0.53469 0.54189 0.56237 0.56683 0.58124 0.58866 0.59355 0.60353 0.61773 0.62904 0.64290 0.64489 0.64726 0.65702 0.67122 0.67393 0.68939 0.69340 0.69908 0.70711 0.71601 0.72184 0.73663 0.74477 0.75156 0.76539 0.76766 0.77081 0.79426 0.81045 0.82286 0.88460 1.03966 1.04902 1.05347 1.06402 1.08300 1.09199 1.09491 1.10792 1.11398 1.11521 1.12090 1.13496 1.14156 1.15059 1.15913 1.16491 1.17136 1.18490 1.19071 1.19493 1.21420 1.22330 1.23485 1.23902 1.25729 1.26807 1.27592 1.29635 1.30458 1.33277 1.35020 1.37050 1.37787 1.39440 1.40276 1.40867 1.42821 1.43440 1.44031 1.45100 1.45569 1.47081 1.47925 1.48656 1.49172 1.49941 1.51059 1.51096 1.51846 1.53229 1.53686 1.54293 1.55692 1.56277 1.56875 1.58192 1.59207 1.60365 1.60732 1.62068 1.63169 1.64748 1.65428 1.66469 1.68115 1.69241 1.71318 1.72022 1.74630 1.75352 1.76855 1.77746 1.79075 1.81415 1.82498 1.83679 1.84795 1.86800 1.88225 1.88908 1.89482 1.90214 1.94581 1.95734 2.09543 2.11538 2.14620 2.18946 2.23509 2.24348 2.28852 2.30792 2.31391 2.31903 2.35073 2.36347 2.37149 2.40140 2.40913 2.42417 2.44592 2.45966 2.48107 2.51846 2.52807 2.54297 2.56068 2.61314 2.72218 2.75019 2.78158 2.78642 2.79077 2.80283 2.82484 2.83351 2.83480 2.85185 2.88491 2.89018 2.90166 2.91997 2.95100 2.98591 3.16832 3.18252 3.20783 3.20932 3.21249 3.21695 3.23337 3.23500 3.24897 3.26100 3.26212 3.26642 3.27096 3.27510 3.29070 3.29796 3.31549 3.33022 3.34036 3.41497 3.43960 3.44947 3.45283 3.46505 3.47108 3.47811 3.52502 3.61677 3.78335 3.79667 3.81747 3.82797 3.84032 3.88167 3.88447 3.90655 3.92006 3.92705 3.94091 3.95832 3.95982 3.97261 3.99132 3.99949 4.00696 4.02075 4.02776 4.04216 4.04409 4.05972 4.06411 4.07637 4.08563 4.09164 4.20590 4.33828 4.35900 4.48037 4.76804 4.77748 5.10718 5.13219 5.14631 5.14961 5.16222 5.18652 5.20675 5.24769 5.26404 5.41133 5.45519 5.46467 5.49857 5.52303 5.55032 5.55606 5.59564 5.63933 5.66775 5.74387 5.76304 5.76923 5.78345 5.80933 5.83055 5.90208 5.91106 6.43601 6.45860 6.47051 6.51875 6.54411 6.57657 6.62628 6.74519 6.76288 14.66200 49.97174 50.01398 50.02411 50.03259 50.03669 50.04772 50.06149 50.07125 50.08921 66.94905 66.96099 66.96778 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 1.023531 -0.510035 -0.376808 -0.471667 -0.843479 0.277734 0.436713 0.379731 0.287427 -0.655860 0.354011 -0.665199 0.242856 0.269682 0.387787 -0.695843 0.293242 -0.815361 0.408178 -0.652960 0.363715 -0.640926 0.335200 0.288059 -0.870812 0.432419 0.393827 -0.751630 0.363495 0.412970 -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 1.023531 -0.510035 -0.376808 -0.471667 -0.565745 -0.032167 -0.034555 -0.022870 0.029530 -0.001818 -0.017666 -0.044566 0.024835 -1.00000 2.16277954e-01 8.93585916e-01 -8.53304247e-01 1.01037502e+02 -2.87165787e-01 9.65841479e+01 -1.30004620e+00 -3.30757430e-01 9.20041557e+01 -2.6435 -0.0006 -0.0005 0.0009 2.3320 6.1960 39.7262 52.0128 59.2740 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 39.7215 52.0103 59.2721 61.9210 68.4160 74.6611 79.8716 83.8574 85.7845 116.1029 138.5254 142.5273 144.8917 155.8076 170.3372 182.0539 192.1118 209.7999 218.6893 226.0038 238.1422 244.3890 252.0941 255.9944 294.8815 336.5674 347.4447 396.6996 433.7289 446.9942 470.8222 476.2372 495.9942 504.2668 507.1738 516.8309 540.7710 573.1759 585.1301 599.3732 639.1671 659.0978 685.4776 724.7790 733.7599 737.4292 759.5913 798.9699 817.1280 835.6377 866.3690 895.4785 916.6814 960.7275 998.5501 1050.0609 1059.3541 1075.4177 1185.1853 1672.0621 1679.0659 1692.7809 1706.0969 1717.6757 1729.0979 1731.0682 1736.8490 3354.7775 3396.3752 3414.9019 3460.0771 3490.1791 3525.7560 3542.3546 3571.5873 3612.8590 3619.1156 3679.3156 3685.2330 3730.9922 3754.2886 3773.6580 3867.5250 3884.0181 5.8961 7.4876 8.0494 9.6195 8.1760 7.2978 8.0655 7.5045 7.5061 7.3410 6.5005 6.7607 6.9365 7.5621 7.1279 7.0442 6.5377 6.2429 6.6942 7.2987 6.8327 6.2899 2.7412 1.6003 1.6867 5.0119 7.9654 2.4997 1.0795 1.0326 1.3541 1.5256 1.7669 2.3902 1.4246 3.5090 1.1189 1.0682 1.0828 1.0925 1.0682 1.0521 1.0526 1.0934 1.0766 6.4399 1.0899 1.0593 1.0728 1.1412 1.1120 1.0760 1.1585 1.8378 6.1679 3.4614 1.1014 1.1251 1.9452 1.0721 1.0708 1.0705 1.0716 1.0758 1.0696 1.0720 1.0667 1.0600 1.0619 1.0730 1.0668 1.0608 1.0628 1.0597 1.0696 1.0566 1.0535 1.0747 1.0744 1.0670 1.0685 1.0671 1.0652 1.0667 0.0055 0.0119 0.0167 0.0217 0.0225 0.0240 0.0303 0.0311 0.0325 0.0583 0.0735 0.0809 0.0858 0.1082 0.1219 0.1376 0.1422 0.1619 0.1886 0.2196 0.2283 0.2213 0.1026 0.0618 0.0864 0.3345 0.5665 0.2318 0.1197 0.1216 0.1768 0.2039 0.2561 0.3581 0.2159 0.5522 0.1928 0.2068 0.2184 0.2312 0.2571 0.2693 0.2914 0.3384 0.3415 2.0633 0.3705 0.3984 0.4220 0.4695 0.4918 0.5084 0.5736 0.9994 3.6235 2.2487 0.7282 0.7667 1.6098 1.7661 1.7787 1.8074 1.8377 1.8700 1.8841 1.8927 1.8958 7.0286 7.2170 7.3721 7.5249 7.6135 7.7844 7.8344 8.0387 8.1255 8.1303 8.5719 8.5967 8.7508 8.8736 8.9533 9.3874 9.4808 3.5277 0.7392 3.7947 0.7060 0.9427 0.8568 1.4089 0.1694 0.7480 1.9995 1.7394 2.6729 3.4055 1.8908 20.5491 23.7847 12.3973 6.3270 20.8077 27.5687 25.0333 14.5085 2.5753 118.9527 17.8433 11.3074 5.6514 16.9320 45.9270 6.6361 12.0140 6.0458 9.3277 9.0979 5.0808 9.9723 90.3389 8.6586 27.7297 63.9272 49.0770 155.3111 5.3948 213.8303 361.4211 20.5367 236.9245 170.1206 130.3115 214.7274 169.5738 149.6148 78.3672 436.9958 456.7276 252.1211 80.4103 149.9033 348.4338 114.5243 14.4235 89.4639 18.6520 146.7930 65.6309 74.7151 74.9762 1263.3273 249.4898 453.5770 448.5103 695.9529 446.8394 626.3483 548.6661 411.0217 232.4987 422.8845 497.5670 166.5926 253.0677 386.4128 40.3578 47.6328 -0.04 -0.02 0.05 0.05 0.05 0.03 -0.05 -0.05 0.15 -0.08 -0.04 0.03 -0.08 -0.03 -0.02 -0.13 -0.06 -0.01 -0.01 -0.03 -0.07 0.06 -0.01 0.04 -0.01 -0.04 -0.09 0.02 -0.04 -0.06 -0.01 -0.03 -0.07 0.16 0.22 0.33 0.03 0.13 0.68 0.02 -0.02 -0.03 0.11 0.09 0.15 -0.01 -0.07 -0.03 -0.02 -0.10 -0.02 0.00 -0.03 -0.09 -0.01 -0.05 -0.09 0.01 -0.02 -0.14 0.03 0.02 -0.12 0.07 0.10 -0.07 0.06 0.07 -0.08 0.04 0.09 -0.03 -0.00 -0.05 -0.10 -0.01 -0.05 -0.11 0.00 -0.05 -0.10 -0.05 -0.01 -0.10 -0.05 -0.00 -0.07 -0.04 -0.02 -0.10 -0.08 -0.01 0.06 -0.08 -0.12 0.05 -0.19 0.11 0.00 0.05 0.07 0.14 -0.10 -0.11 0.04 -0.14 -0.20 0.06 -0.07 -0.07 -0.02 0.14 0.16 0.17 0.13 0.10 -0.07 0.01 -0.12 -0.09 0.08 -0.04 -0.10 0.01 -0.03 -0.04 -0.11 0.10 -0.21 0.01 -0.13 -0.11 -0.00 -0.11 -0.07 0.15 0.17 0.19 0.06 0.15 0.15 -0.12 -0.05 -0.01 -0.07 -0.09 -0.04 0.18 0.05 -0.07 0.13 0.04 -0.07 -0.06 0.01 -0.09 -0.07 -0.04 -0.07 -0.10 0.02 -0.06 0.00 -0.15 -0.08 0.05 -0.10 -0.08 -0.05 -0.12 -0.07 0.22 0.15 -0.07 0.18 0.13 -0.04 0.18 0.19 0.02 -0.01 -0.03 -0.04 -0.10 -0.12 -0.03 -0.14 0.12 -0.14 0.19 0.06 -0.02 0.00 -0.19 0.03 0.02 -0.25 0.03 0.08 0.03 0.02 -0.04 0.06 -0.18 0.06 0.07 0.04 -0.02 0.10 0.19 -0.01 0.04 0.22 -0.03 0.28 0.05 -0.13 0.20 0.34 -0.02 0.06 0.16 -0.06 0.12 0.00 -0.01 0.04 -0.21 0.03 0.02 -0.17 0.10 0.01 -0.07 0.04 -0.03 -0.07 0.09 0.03 0.07 0.08 -0.02 0.05 0.05 -0.11 -0.03 0.06 -0.08 -0.04 0.05 -0.11 -0.04 -0.05 -0.09 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.04 -0.04 -0.09 0.23 -0.07 -0.15 0.17 -0.04 -0.07 0.06 -0.01 -0.03 0.07 -0.07 -0.31 0.07 0.06 -0.00 -0.19 -0.07 -0.00 0.32 0.02 0.17 0.07 0.05 0.22 0.06 0.06 0.10 -0.02 -0.01 -0.12 -0.03 0.01 0.13 -0.13 0.16 0.06 0.06 0.09 0.03 0.04 0.11 -0.08 0.04 0.19 -0.14 0.11 0.11 -0.03 0.14 0.11 0.01 0.02 -0.06 -0.12 -0.03 -0.01 -0.08 -0.03 0.04 0.11 -0.01 0.06 0.12 -0.01 -0.00 0.13 -0.12 -0.02 0.08 -0.13 -0.13 -0.05 -0.23 -0.12 -0.02 -0.15 -0.09 -0.08 -0.23 0.07 0.15 -0.02 0.08 0.17 -0.05 0.04 0.14 0.04 -0.12 -0.02 -0.03 -0.11 0.02 0.03 -0.09 -0.06 -0.04 -0.14 -0.00 -0.04 -0.20 -0.00 -0.03 -0.07 -0.05 -0.09 -0.21 -0.03 -0.05 -0.10 0.07 0.01 -0.07 0.04 0.01 0.13 0.12 -0.04 0.20 -0.05 0.06 -0.02 -0.19 0.08 -0.04 0.25 -0.02 -0.03 0.21 0.00 0.13 -0.08 0.05 0.11 -0.06 0.02 -0.04 0.22 -0.05 0.12 -0.08 -0.01 0.19 -0.03 0.08 0.19 -0.01 0.06 0.20 0.09 -0.06 0.19 0.09 -0.06 -0.00 -0.20 0.08 0.02 -0.20 0.07 0.13 -0.14 0.10 0.15 -0.09 0.02 0.12 -0.15 0.12 0.06 -0.03 -0.07 0.06 -0.04 -0.01 0.03 -0.02 -0.02 0.03 0.17 0.04 0.04 0.18 0.02 0.06 0.13 0.04 -0.03 0.01 -0.02 0.05 0.00 -0.04 0.03 -0.05 0.01 -0.15 -0.03 0.03 -0.05 0.12 -0.09 -0.07 0.19 -0.10 0.02 -0.12 0.20 0.01 0.15 -0.08 0.12 -0.08 -0.14 -0.08 -0.12 0.16 -0.09 -0.00 0.10 0.04 0.15 -0.14 0.00 0.19 -0.19 -0.08 -0.08 0.19 0.06 0.05 -0.04 -0.01 0.12 -0.11 0.05 0.08 -0.06 0.03 -0.13 0.18 0.04 -0.15 0.17 0.14 -0.10 -0.14 0.08 -0.06 -0.12 -0.01 -0.01 -0.08 -0.02 -0.03 0.02 0.01 -0.01 -0.09 0.17 -0.13 0.15 0.17 -0.11 0.08 0.15 -0.09 0.08 -0.14 0.18 0.09 -0.15 0.15 0.04 -0.13 0.17 0.00 -0.05 -0.01 0.05 -0.24 0.04 0.09 0.01 -0.02 -0.04 -0.01 -0.02 -0.08 0.05 -0.03 0.23 0.16 0.06 0.19 0.10 -0.03 0.09 -0.02 0.02 -0.08 -0.02 0.02 -0.14 -0.07 0.04 -0.19 -0.02 -0.02 -0.13 -0.10 0.07 -0.00 -0.08 0.06 -0.01 -0.03 0.08 -0.25 -0.07 0.04 0.10 0.04 -0.01 -0.11 0.09 -0.07 -0.05 0.17 -0.06 0.18 0.16 0.04 0.21 -0.05 0.05 -0.15 -0.04 0.08 -0.14 0.07 0.10 -0.13 0.05 0.07 -0.01 0.06 0.07 -0.06 0.03 -0.03 0.28 0.01 -0.01 0.12 0.05 -0.06 0.32 0.13 -0.13 -0.11 0.11 -0.11 -0.03 0.11 -0.10 -0.08 -0.02 -0.01 -0.05 0.10 -0.00 -0.07 -0.12 0.05 0.05 0.04 0.02 -0.04 -0.08 -0.09 -0.14 -0.13 0.05 -0.16 0.17 0.19 0.20 -0.08 -0.02 0.03 0.07 -0.03 -0.03 0.26 0.17 -0.06 0.19 0.14 -0.09 -0.04 -0.04 0.05 -0.07 -0.03 0.06 0.24 0.14 0.00 -0.04 -0.09 0.07 -0.13 -0.03 0.01 -0.02 -0.00 0.05 0.06 0.24 0.23 0.09 0.16 0.20 0.09 -0.07 -0.01 0.00 -0.04 0.00 -0.14 -0.03 0.03 -0.12 0.04 0.10 -0.05 -0.04 -0.05 0.01 -0.18 0.13 0.01 -0.17 0.08 0.03 -0.17 0.09 -0.06 -0.04 -0.15 -0.10 -0.09 -0.16 -0.10 0.01 -0.13 0.00 -0.01 0.06 -0.12 0.02 0.09 0.05 -0.03 0.01 0.01 -0.02 -0.01 0.06 -0.02 0.16 0.10 -0.05 0.16 -0.14 0.07 -0.07 -0.07 0.07 -0.07 0.15 -0.13 0.03 -0.06 0.05 -0.10 -0.04 -0.02 -0.06 0.21 0.11 -0.13 0.20 0.08 -0.04 -0.05 0.04 -0.14 0.21 0.10 -0.16 -0.18 0.08 -0.08 -0.16 0.10 -0.09 -0.19 0.10 0.01 -0.07 0.10 -0.03 0.17 -0.16 0.04 0.09 -0.12 0.06 -0.14 0.00 0.18 -0.14 -0.03 0.10 -0.19 0.02 0.21 0.19 0.02 -0.13 0.17 -0.02 -0.07 0.18 -0.01 -0.04 -0.01 -0.14 -0.07 -0.04 -0.13 0.01 -0.04 -0.09 -0.06 0.01 -0.06 -0.04 -0.01 -0.17 -0.05 0.03 -0.04 -0.19 -0.01 -0.04 0.08 0.01 0.01 -0.06 0.00 0.04 -0.07 -0.07 0.02 0.02 -0.12 0.06 0.12 0.02 -0.09 0.10 -0.01 0.04 -0.03 -0.01 0.01 -0.02 -0.08 0.02 0.01 -0.12 0.06 -0.05 -0.01 0.03 -0.05 -0.08 -0.02 0.01 -0.17 0.07 0.12 -0.17 0.09 0.11 -0.10 0.03 0.01 -0.06 -0.01 -0.02 0.04 -0.03 -0.01 0.14 0.07 0.02 0.38 0.27 0.14 0.36 0.16 0.00 0.22 0.26 0.35 -0.03 -0.08 0.03 -0.03 -0.07 -0.01 -0.02 -0.07 -0.00 -0.05 -0.02 -0.04 -0.06 -0.04 -0.05 -0.08 0.02 0.01 -0.01 0.02 -0.01 0.08 0.03 -0.01 0.01 -0.04 0.09 -0.08 -0.01 0.04 -0.04 0.05 -0.05 -0.05 0.13 -0.07 0.01 -0.01 -0.07 -0.11 0.04 0.18 0.03 0.18 0.02 -0.10 0.13 -0.07 -0.07 -0.01 0.01 -0.00 0.09 -0.07 -0.03 0.12 -0.09 -0.07 0.14 -0.16 0.00 0.06 -0.05 -0.22 0.10 0.23 -0.30 0.18 0.16 0.11 -0.05 -0.08 0.03 0.02 -0.03 0.09 0.08 0.06 0.10 -0.06 0.02 0.08 -0.21 -0.19 0.09 -0.16 -0.10 0.15 -0.21 -0.27 0.01 0.00 0.02 0.02 0.02 0.01 0.00 0.01 0.01 0.08 -0.19 0.03 0.09 -0.23 -0.05 0.02 -0.11 0.14 0.02 -0.07 0.03 -0.10 0.02 0.05 0.05 -0.10 0.04 0.12 -0.08 -0.14 0.07 -0.14 0.12 0.11 -0.23 0.13 0.02 -0.02 -0.02 -0.03 0.03 0.11 0.05 0.22 0.05 0.06 0.00 -0.02 -0.04 0.09 -0.13 0.01 -0.02 0.00 -0.00 0.03 -0.10 -0.00 -0.04 0.13 0.01 -0.01 -0.01 -0.10 0.03 0.09 -0.08 0.03 0.09 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.09 0.13 0.11 0.11 -0.00 0.07 0.09 -0.09 -0.12 0.08 -0.10 -0.09 0.08 -0.08 -0.14 -0.02 0.03 -0.02 0.01 0.05 0.01 -0.03 0.04 0.01 -0.27 0.28 -0.13 -0.30 0.35 0.02 -0.24 0.23 -0.10 0.02 -0.06 -0.01 0.07 -0.05 -0.01 0.10 -0.15 0.03 -0.05 -0.09 0.06 0.00 0.02 -0.07 -0.02 -0.02 -0.06 -0.09 0.07 0.02 0.04 -0.02 -0.12 0.14 0.34 0.10 -0.24 0.17 -0.07 -0.16 0.10 0.00 -0.12 -0.02 0.07 -0.16 -0.04 0.15 -0.18 0.24 -0.21 -0.13 -0.08 0.06 0.17 -0.07 -0.15 0.20 -0.13 -0.10 -0.08 0.07 0.03 -0.00 0.02 -0.01 0.25 0.18 0.15 0.18 0.08 0.13 -0.10 0.07 -0.01 -0.10 0.03 -0.00 -0.12 0.08 -0.01 -0.05 -0.09 -0.01 0.03 -0.04 0.04 -0.10 -0.05 -0.02 0.02 0.02 -0.01 0.05 0.04 -0.05 0.05 -0.03 -0.05 -0.07 0.07 -0.02 -0.15 0.14 -0.01 0.07 -0.05 -0.07 -0.18 0.00 -0.13 -0.00 0.14 0.07 0.06 0.15 0.05 0.04 -0.00 -0.04 -0.09 0.01 -0.05 0.11 0.21 0.04 0.30 -0.16 0.10 0.24 -0.10 0.04 -0.15 -0.04 0.09 -0.18 -0.06 0.18 0.23 -0.25 0.23 -0.16 -0.08 0.06 -0.05 0.01 -0.03 -0.02 0.02 -0.03 -0.10 0.05 -0.09 -0.09 -0.04 -0.12 0.23 0.04 0.08 0.18 -0.04 0.07 0.03 -0.01 -0.05 0.02 -0.05 -0.10 -0.02 0.02 -0.06 -0.04 -0.08 -0.03 0.03 -0.03 0.01 -0.11 -0.06 0.01 0.11 -0.07 0.08 0.09 -0.10 0.07 0.09 -0.04 0.05 -0.10 -0.07 -0.07 -0.04 -0.04 -0.07 -0.13 -0.09 0.01 -0.10 -0.08 -0.09 -0.11 -0.09 -0.08 -0.11 0.01 -0.10 0.02 -0.04 0.11 0.13 0.01 0.00 -0.07 0.31 0.15 0.08 -0.07 0.05 0.08 -0.07 0.04 0.27 0.04 -0.11 0.28 0.05 -0.17 0.08 -0.08 0.05 0.28 0.07 -0.13 0.07 0.01 -0.01 0.08 0.02 -0.01 -0.01 -0.02 0.15 0.02 -0.02 0.14 -0.08 0.30 0.18 -0.01 0.20 0.14 0.03 0.12 0.02 0.02 0.08 0.06 0.01 0.14 0.01 0.04 0.09 0.00 0.07 0.10 0.03 0.01 0.11 0.02 0.04 -0.12 0.03 0.02 -0.17 -0.02 0.01 -0.08 -0.02 0.00 0.01 0.01 -0.03 0.01 0.01 0.05 -0.01 -0.04 -0.01 0.00 -0.01 0.02 0.03 0.02 0.03 0.06 0.01 0.08 0.04 -0.09 0.24 -0.17 0.21 0.03 0.04 -0.03 0.05 -0.03 0.05 -0.06 -0.10 0.04 -0.06 0.23 -0.16 -0.22 0.30 -0.14 0.03 -0.02 0.13 -0.05 0.02 -0.08 0.24 -0.10 0.27 0.07 -0.05 0.15 0.11 0.01 -0.15 0.03 0.01 -0.13 0.03 0.03 -0.02 -0.04 0.09 -0.01 -0.14 0.07 0.11 -0.13 0.10 0.06 -0.12 0.07 0.08 -0.02 -0.10 0.04 0.01 -0.07 0.02 -0.05 -0.08 0.03 -0.21 -0.15 -0.13 -0.17 -0.02 -0.02 -0.17 -0.25 -0.06 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.04 -0.04 -0.04 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.11 0.02 0.11 -0.07 -0.03 -0.11 -0.07 -0.04 0.01 0.13 -0.04 0.02 0.01 -0.03 0.06 0.07 -0.05 0.06 -0.03 -0.01 0.02 -0.15 0.29 0.02 0.01 -0.04 0.04 -0.10 -0.06 -0.24 -0.01 -0.01 -0.29 0.07 -0.06 0.27 -0.16 -0.14 0.01 -0.07 -0.03 0.00 0.16 -0.05 -0.06 0.24 -0.03 -0.19 0.09 0.21 -0.20 0.13 0.25 -0.14 0.11 0.12 -0.02 -0.14 0.00 0.04 -0.08 -0.05 -0.07 -0.11 -0.01 0.11 0.15 0.05 0.10 0.11 0.02 0.09 0.20 0.09 0.00 -0.01 0.00 0.02 -0.02 -0.00 -0.03 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.08 -0.02 -0.08 0.14 -0.20 0.10 -0.09 -0.11 -0.03 -0.02 0.04 -0.03 -0.01 0.03 -0.01 0.00 0.04 0.14 -0.03 -0.05 0.21 -0.14 0.14 -0.04 -0.04 0.02 0.18 -0.03 0.05 -0.01 -0.01 -0.04 -0.13 0.09 -0.16 -0.13 0.13 -0.31 -0.18 0.08 -0.33 -0.06 -0.03 0.10 -0.10 -0.06 0.09 0.00 0.04 -0.10 0.02 0.06 -0.23 -0.03 0.02 -0.01 0.03 -0.12 0.38 0.02 -0.10 0.28 0.03 -0.06 0.21 0.04 0.06 -0.02 0.03 0.04 -0.02 0.04 0.07 -0.01 -0.03 -0.08 -0.04 0.01 -0.07 -0.04 -0.13 -0.03 0.05 0.00 -0.05 -0.04 -0.05 -0.08 -0.05 -0.05 -0.01 -0.06 -0.02 -0.04 -0.15 -0.06 -0.07 0.03 0.21 -0.11 -0.04 0.04 -0.01 -0.05 0.05 0.01 -0.06 -0.12 0.02 0.02 0.10 0.01 -0.21 0.03 -0.06 -0.04 -0.08 0.23 0.17 -0.02 -0.07 0.04 -0.06 -0.07 0.03 0.08 -0.07 -0.11 0.04 0.08 -0.05 0.24 -0.15 -0.01 0.11 -0.09 0.02 -0.08 0.14 0.00 -0.10 0.11 0.05 -0.10 0.11 0.07 0.05 0.37 0.13 -0.05 0.29 0.19 0.14 0.36 0.05 0.01 0.03 0.09 0.03 0.01 0.01 0.02 0.02 0.07 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.22 0.21 0.03 -0.03 0.29 -0.05 0.05 0.03 -0.03 -0.19 -0.19 0.20 -0.16 -0.22 0.25 0.00 -0.17 0.14 0.07 -0.12 -0.05 -0.12 -0.07 0.11 -0.00 -0.04 0.09 0.00 0.30 -0.04 0.04 0.29 -0.02 0.22 0.17 -0.06 0.11 0.13 -0.04 0.07 0.00 -0.02 0.01 0.03 -0.01 -0.03 0.00 0.05 -0.01 0.11 0.08 0.06 -0.03 0.01 -0.01 0.06 -0.01 -0.03 0.05 -0.01 0.02 0.04 0.00 -0.03 -0.12 -0.23 -0.09 -0.09 -0.06 -0.10 -0.05 -0.13 0.01 0.02 -0.00 0.00 0.03 0.01 0.03 0.02 -0.05 0.00 0.02 0.04 0.01 -0.00 0.01 0.00 -0.21 0.05 0.11 0.13 0.14 -0.04 -0.16 0.05 -0.08 -0.12 0.25 -0.09 -0.13 0.05 -0.02 -0.06 0.05 0.00 0.08 -0.06 -0.07 0.09 0.01 -0.05 -0.07 -0.02 -0.01 0.02 -0.11 -0.10 -0.16 0.04 -0.00 -0.11 0.07 0.15 0.09 0.09 0.14 0.03 0.07 -0.04 -0.18 0.28 -0.00 -0.26 0.26 -0.06 0.21 -0.25 -0.06 0.27 -0.07 0.02 0.11 -0.15 -0.03 -0.05 -0.14 -0.06 -0.10 -0.00 -0.02 -0.06 -0.12 0.10 0.07 -0.05 0.10 0.10 0.02 0.09 0.08 0.04 0.01 0.02 0.01 0.00 0.02 0.01 0.03 0.02 -0.03 0.00 0.01 0.02 0.01 0.01 0.01 0.00 0.08 -0.01 -0.01 -0.24 -0.05 0.07 0.31 0.02 -0.05 -0.09 0.15 0.12 0.15 -0.09 0.05 0.07 -0.09 0.04 -0.12 0.11 0.01 0.08 -0.31 0.09 0.12 -0.03 0.04 -0.07 0.10 0.08 0.25 -0.04 -0.01 0.15 -0.03 0.03 -0.25 -0.05 0.01 -0.21 -0.03 -0.05 -0.10 0.16 -0.03 -0.12 0.16 -0.10 0.17 -0.13 -0.13 0.08 -0.08 -0.16 0.15 -0.04 0.00 -0.08 -0.02 -0.00 -0.10 0.06 0.00 -0.07 -0.02 -0.16 -0.11 0.06 -0.16 -0.13 0.01 -0.15 -0.10 -0.06 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.10 0.02 -0.09 -0.09 0.03 0.11 0.03 0.11 0.01 -0.01 -0.00 0.00 0.13 0.19 0.01 0.05 0.24 0.00 0.01 0.05 -0.06 0.37 -0.71 0.01 0.10 0.15 0.02 0.04 0.12 -0.05 -0.07 -0.03 -0.06 -0.14 0.01 -0.06 -0.11 -0.02 -0.03 -0.11 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 -0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 0.01 0.00 0.02 0.02 0.02 -0.04 0.10 0.01 -0.16 0.06 0.02 -0.06 0.08 0.04 -0.14 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 -0.08 0.04 -0.15 -0.06 -0.10 0.01 -0.02 0.01 0.01 0.07 0.08 -0.01 0.02 0.10 -0.02 -0.00 -0.07 0.08 -0.43 0.81 0.01 0.06 0.08 -0.03 -0.02 -0.13 0.03 0.03 0.03 -0.03 0.06 -0.02 -0.03 -0.08 0.02 -0.06 -0.07 0.04 0.01 -0.02 0.01 0.02 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.00 0.03 0.00 0.00 0.04 0.00 -0.01 0.04 0.00 0.02 -0.00 -0.09 0.02 0.03 -0.03 0.02 -0.01 -0.02 -0.00 -0.02 0.01 -0.01 -0.09 0.00 -0.05 0.01 0.07 0.05 -0.01 -0.08 0.03 0.08 0.03 0.08 0.91 -0.16 -0.02 0.00 -0.02 0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.04 -0.01 -0.02 0.00 0.01 -0.10 0.04 0.02 -0.04 -0.04 0.05 -0.03 -0.06 -0.03 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.01 -0.00 -0.01 0.04 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.01 -0.02 0.00 0.04 0.03 -0.03 -0.05 0.06 -0.01 -0.04 -0.04 -0.08 0.15 0.02 0.02 0.00 0.00 -0.09 -0.14 -0.02 0.06 -0.02 -0.02 -0.00 -0.01 0.03 -0.01 -0.02 -0.06 0.02 0.00 -0.04 -0.03 -0.01 0.01 -0.03 0.01 0.03 -0.42 0.09 -0.00 0.02 -0.07 -0.16 0.02 0.00 -0.03 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.05 0.03 -0.20 0.00 0.05 -0.05 -0.11 0.12 0.01 0.00 -0.04 -0.18 0.08 0.13 -0.00 0.00 0.02 0.08 -0.04 0.08 -0.01 0.02 -0.06 0.12 -0.03 -0.11 -0.14 0.09 0.06 -0.12 0.05 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.09 -0.04 0.01 0.03 0.42 -0.04 -0.05 0.42 -0.06 -0.04 0.39 -0.01 -0.11 -0.01 0.00 -0.01 -0.02 0.05 0.09 0.00 -0.01 0.03 -0.02 -0.02 -0.00 0.32 0.05 -0.05 -0.14 0.16 -0.17 -0.24 -0.13 -0.03 0.13 -0.13 0.32 0.45 0.29 0.17 -0.04 -0.01 -0.05 0.06 0.01 0.02 -0.06 0.12 0.00 -0.02 0.01 -0.01 0.06 -0.05 0.07 0.03 -0.00 -0.00 -0.10 0.06 -0.00 0.04 0.06 -0.16 0.01 -0.09 -0.07 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.05 0.01 0.04 0.01 -0.00 0.05 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.02 0.05 0.05 -0.03 -0.03 -0.06 0.01 -0.02 -0.06 0.01 -0.05 -0.07 -0.12 0.29 -0.02 0.03 -0.02 -0.11 0.04 0.17 -0.04 0.06 -0.04 -0.00 -0.05 0.01 -0.03 0.16 0.01 0.02 -0.05 -0.10 0.03 -0.01 0.12 -0.04 -0.15 -0.03 -0.12 0.70 -0.20 -0.03 0.01 -0.06 -0.01 0.02 0.03 0.00 -0.09 0.12 0.00 -0.01 0.01 -0.12 0.12 -0.12 -0.02 -0.00 0.00 -0.02 -0.01 0.03 -0.08 -0.04 0.24 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.01 0.00 -0.01 0.04 0.05 -0.01 -0.01 0.00 -0.00 0.06 0.11 0.03 -0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.00 0.07 -0.15 0.05 0.03 -0.01 0.02 0.01 -0.02 0.06 -0.06 0.16 0.01 0.01 0.00 -0.00 -0.19 -0.29 -0.04 0.10 -0.04 0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.10 -0.02 0.02 -0.00 0.02 -0.23 -0.04 -0.08 -0.06 0.06 0.02 0.00 0.00 -0.00 -0.05 0.02 -0.04 -0.03 0.02 0.00 0.65 -0.24 -0.18 -0.02 0.02 0.06 0.07 0.50 0.28 0.01 -0.00 0.01 0.04 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 -0.03 -0.02 -0.12 -0.12 -0.00 0.09 -0.09 -0.08 -0.00 0.00 -0.00 0.03 0.01 -0.05 0.01 -0.01 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.04 0.01 -0.14 0.05 0.02 0.06 -0.02 -0.02 -0.02 -0.01 0.04 0.00 0.01 -0.01 -0.01 0.09 -0.05 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.09 -0.20 0.11 -0.00 -0.02 0.03 0.01 0.00 -0.00 -0.16 0.01 -0.10 -0.01 -0.01 -0.01 -0.13 0.07 0.06 0.00 -0.01 0.00 -0.02 0.07 0.02 -0.02 -0.00 0.01 0.08 0.43 0.41 0.56 -0.14 -0.37 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.01 0.04 -0.06 -0.03 -0.02 -0.02 -0.05 -0.01 0.01 -0.08 -0.04 -0.04 0.03 0.02 0.02 0.03 0.04 0.04 0.04 0.19 -0.06 0.04 0.06 -0.02 -0.05 0.02 -0.06 -0.06 0.04 -0.37 0.44 0.00 -0.00 -0.00 -0.04 -0.07 0.01 -0.00 0.00 0.00 0.05 -0.00 -0.03 0.02 0.07 0.01 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.01 0.08 -0.05 0.00 0.01 0.00 -0.03 0.05 0.02 -0.01 -0.01 -0.01 0.30 0.43 0.10 0.00 -0.00 0.00 -0.06 -0.23 0.05 -0.12 0.24 -0.33 -0.01 -0.01 -0.00 -0.01 0.01 -0.07 -0.01 -0.02 0.02 -0.00 -0.00 -0.01 0.03 0.10 0.11 0.03 -0.05 0.07 0.05 -0.01 0.04 0.00 -0.02 0.08 -0.01 0.08 -0.02 -0.03 -0.08 -0.05 0.02 0.02 -0.05 -0.12 -0.16 0.01 0.03 -0.01 -0.04 0.02 -0.01 -0.01 0.02 -0.11 0.14 0.00 0.00 -0.01 -0.38 0.19 -0.31 0.01 -0.00 0.00 -0.12 0.06 0.01 -0.19 -0.04 0.56 -0.01 -0.09 -0.05 -0.01 0.01 -0.01 -0.00 0.03 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.10 0.14 0.03 0.00 -0.00 0.00 -0.03 -0.15 -0.06 -0.13 0.12 -0.08 -0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 0.04 -0.06 0.00 -0.01 0.00 0.20 0.09 -0.21 0.09 -0.15 0.11 -0.01 -0.04 0.05 0.03 0.04 0.10 -0.03 0.01 -0.07 0.06 -0.08 -0.04 -0.06 0.07 -0.02 -0.16 0.08 -0.01 0.15 -0.05 0.12 0.25 -0.27 -0.24 0.06 -0.11 0.07 -0.01 -0.01 0.00 0.15 -0.16 0.16 -0.02 0.01 0.01 0.03 0.00 -0.05 0.20 0.28 -0.35 0.02 -0.03 0.16 0.00 -0.01 0.01 -0.13 0.37 -0.26 -0.01 0.00 0.00 -0.21 -0.07 0.04 -0.00 0.00 -0.00 0.07 0.06 0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.12 0.02 -0.00 -0.04 0.01 -0.00 -0.01 0.06 0.05 -0.02 -0.03 0.07 -0.09 -0.01 0.00 0.00 -0.02 0.02 0.04 -0.02 0.02 0.06 -0.06 -0.08 -0.01 0.05 0.08 -0.03 -0.11 -0.10 -0.05 0.11 -0.03 0.04 -0.02 0.14 0.06 0.12 -0.12 0.09 0.02 -0.00 0.05 -0.22 0.11 0.07 0.16 0.05 -0.33 0.01 0.00 -0.01 -0.21 0.08 -0.17 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.08 0.04 0.29 0.00 0.06 -0.05 -0.01 0.01 -0.01 0.14 -0.15 0.15 -0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 -0.00 0.01 -0.27 -0.19 -0.03 -0.00 -0.00 0.01 0.05 0.16 -0.18 0.07 -0.08 0.08 -0.02 -0.02 -0.01 0.11 0.04 0.17 -0.17 0.08 0.01 -0.00 -0.02 -0.00 0.16 0.21 0.03 0.11 -0.19 0.12 0.02 -0.01 -0.04 -0.05 0.02 -0.07 -0.03 0.01 0.04 -0.02 -0.01 0.06 0.09 -0.02 -0.01 0.17 0.04 -0.04 0.08 -0.04 0.04 0.28 -0.30 -0.27 -0.05 0.21 -0.21 0.01 -0.00 -0.00 -0.12 0.04 -0.09 -0.01 0.00 0.01 -0.01 0.03 -0.05 -0.04 0.02 0.16 0.02 -0.06 0.14 0.00 -0.00 0.01 -0.18 0.40 -0.30 0.00 -0.00 0.02 -0.16 0.01 0.07 -0.00 0.00 0.01 -0.09 -0.28 -0.07 0.01 0.01 -0.01 -0.00 -0.03 0.02 -0.07 -0.06 0.22 0.01 -0.00 -0.01 0.00 0.00 -0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.10 0.11 -0.04 0.05 -0.10 0.12 -0.10 0.06 0.04 0.13 -0.08 -0.01 0.08 -0.11 -0.05 0.01 0.19 -0.08 -0.18 -0.05 0.13 -0.18 0.01 0.12 0.03 -0.03 -0.07 0.20 -0.25 -0.23 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.27 0.11 -0.20 -0.01 0.00 0.01 0.04 0.01 -0.05 -0.16 -0.09 0.39 0.01 -0.01 0.12 0.00 -0.00 0.01 -0.10 0.34 -0.23 0.01 -0.00 0.01 -0.07 0.10 0.07 -0.01 -0.01 0.00 0.03 -0.05 -0.01 0.01 0.01 -0.01 -0.03 -0.14 -0.01 -0.14 0.04 0.10 0.02 0.01 -0.01 0.03 0.03 -0.06 -0.00 -0.02 0.10 0.01 -0.01 -0.01 0.08 0.03 -0.08 0.02 -0.04 0.15 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.01 0.02 -0.03 0.02 -0.00 0.01 -0.04 0.01 0.02 0.04 -0.01 0.24 -0.09 0.18 -0.01 -0.07 -0.07 0.12 -0.10 -0.05 0.00 -0.01 -0.01 -0.16 -0.04 -0.08 0.00 0.00 0.00 -0.05 0.03 -0.00 0.11 0.42 0.05 -0.00 -0.04 -0.01 -0.02 -0.01 0.00 0.36 0.16 0.11 -0.02 0.00 -0.01 0.01 -0.34 -0.13 0.00 -0.00 -0.00 -0.17 0.14 0.05 -0.01 -0.00 0.01 0.06 0.22 -0.10 0.19 -0.02 -0.18 -0.00 0.01 -0.00 0.08 0.03 0.19 -0.09 0.10 -0.07 0.01 -0.00 -0.00 -0.03 -0.09 -0.06 -0.10 0.13 0.19 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.01 -0.07 0.01 0.03 -0.08 -0.31 -0.05 -0.05 -0.06 -0.30 0.30 0.04 0.01 0.00 0.00 -0.15 -0.20 0.02 0.01 -0.00 0.00 -0.07 0.04 -0.00 0.02 0.12 0.08 -0.01 -0.03 -0.07 -0.01 -0.01 -0.00 0.37 0.12 0.13 -0.02 -0.02 -0.00 0.12 0.22 0.03 0.00 -0.01 -0.00 0.13 -0.18 -0.06 -0.00 0.01 0.01 -0.02 -0.04 0.22 0.06 0.03 -0.11 0.00 0.01 0.01 -0.16 -0.08 -0.17 0.15 -0.13 0.08 0.01 -0.00 -0.01 -0.09 -0.08 0.07 -0.14 0.19 0.24 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.01 -0.02 0.00 0.01 0.04 0.01 0.01 -0.16 0.05 -0.12 0.06 0.05 0.17 -0.10 -0.07 0.11 -0.11 -0.01 -0.01 0.02 -0.01 0.09 0.16 -0.03 -0.01 0.00 -0.00 0.06 -0.04 0.02 -0.17 -0.41 0.10 0.02 -0.00 0.10 -0.00 -0.01 0.01 0.15 0.18 -0.01 0.01 -0.01 0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.04 0.07 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.14 -0.04 -0.00 0.04 -0.01 -0.00 -0.00 0.02 0.01 0.05 -0.02 0.02 -0.05 0.02 -0.01 -0.00 -0.30 -0.42 -0.03 -0.27 0.42 -0.07 -0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.01 0.03 0.02 0.02 -0.12 0.06 0.14 -0.02 0.22 0.11 0.14 0.18 -0.24 0.20 0.08 -0.00 -0.03 0.00 -0.08 0.21 -0.16 -0.01 -0.00 -0.01 0.01 -0.04 0.05 0.09 0.38 0.08 0.01 -0.01 0.04 0.01 -0.00 0.00 -0.25 -0.20 -0.03 0.00 0.01 -0.01 -0.22 -0.14 0.00 -0.00 -0.01 -0.01 0.13 -0.10 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.07 -0.03 0.03 -0.02 0.01 0.01 0.01 -0.08 -0.04 -0.13 0.11 -0.02 -0.07 0.01 0.00 0.02 -0.09 -0.28 -0.24 -0.05 0.13 -0.29 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.06 0.01 0.05 -0.05 -0.19 -0.11 0.06 0.05 0.40 -0.35 -0.13 0.01 -0.01 0.01 -0.12 -0.06 -0.03 -0.00 0.00 -0.00 0.08 -0.02 -0.03 0.05 0.21 0.06 0.01 0.03 0.04 0.01 -0.00 -0.00 -0.01 -0.10 0.04 -0.00 -0.00 -0.01 -0.10 0.22 0.09 -0.02 0.03 0.01 0.12 -0.16 -0.05 0.00 0.01 -0.03 -0.05 -0.08 0.43 0.02 -0.15 0.25 -0.01 -0.02 -0.00 0.19 0.17 -0.07 -0.17 0.07 0.06 0.01 0.00 0.00 -0.06 -0.13 -0.08 -0.08 0.13 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.03 0.04 0.28 -0.14 -0.02 -0.04 -0.12 -0.06 0.30 -0.00 0.01 -0.00 0.09 0.14 -0.02 0.01 0.00 0.00 -0.05 0.04 -0.02 -0.05 -0.17 -0.02 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 0.28 0.05 0.12 0.00 0.00 -0.02 -0.19 -0.24 -0.04 -0.01 0.01 -0.01 0.38 -0.04 -0.04 -0.02 -0.00 -0.02 0.02 0.14 0.07 0.05 -0.27 0.43 0.01 0.01 0.02 -0.01 0.05 -0.22 0.03 0.02 -0.04 -0.01 -0.01 -0.01 0.07 0.10 0.00 0.02 -0.07 0.14 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.06 0.01 -0.07 -0.02 -0.21 0.11 -0.02 -0.00 0.02 -0.14 0.19 0.01 -0.01 0.01 -0.11 -0.09 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.07 0.23 0.04 -0.02 0.03 -0.07 0.00 0.00 0.00 -0.16 0.01 -0.09 -0.01 -0.01 0.02 0.20 0.17 0.02 0.02 0.01 -0.01 -0.09 0.31 0.08 -0.02 -0.01 -0.02 0.08 0.30 -0.25 0.10 -0.29 0.41 -0.00 0.01 -0.01 -0.20 -0.17 0.04 0.19 -0.17 0.08 0.00 0.01 0.01 0.00 -0.05 -0.08 -0.00 0.02 -0.03 -0.00 -0.00 -0.02 0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.10 0.15 -0.08 0.10 -0.02 0.10 0.15 0.12 0.15 -0.02 -0.00 0.04 0.01 0.02 -0.03 -0.25 -0.31 0.00 -0.01 0.00 -0.01 0.03 -0.04 0.04 -0.10 -0.03 0.25 0.03 -0.05 0.15 0.00 -0.00 -0.01 -0.17 -0.16 -0.02 0.00 0.01 0.00 -0.13 -0.10 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.05 -0.00 -0.04 0.08 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.04 -0.11 0.03 -0.01 -0.01 -0.24 0.09 0.65 -0.06 0.12 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.02 -0.14 0.51 0.11 0.20 0.02 -0.04 0.02 -0.00 -0.01 0.01 0.03 0.03 0.00 -0.02 0.01 -0.03 0.14 -0.13 0.11 0.02 0.04 -0.03 0.09 -0.16 0.48 -0.04 0.01 -0.01 0.25 0.01 0.14 -0.01 -0.01 0.00 0.23 0.02 -0.05 -0.01 0.00 0.00 0.14 -0.12 -0.04 -0.01 0.00 0.01 0.03 0.10 -0.12 0.06 -0.01 -0.05 -0.01 -0.00 -0.00 0.07 0.11 -0.19 -0.06 0.00 0.06 -0.01 -0.00 0.01 0.11 0.10 -0.06 0.10 -0.15 -0.15 -0.03 -0.05 -0.04 0.05 -0.01 0.28 -0.17 -0.18 -0.06 -0.10 0.25 -0.05 0.27 -0.03 -0.14 0.39 -0.06 -0.16 -0.05 0.02 -0.05 0.12 0.02 0.04 0.14 -0.08 -0.12 -0.01 -0.00 0.01 0.17 0.19 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.01 -0.08 -0.13 0.03 -0.08 0.13 -0.02 0.00 -0.00 0.26 0.06 0.11 -0.00 -0.00 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 -0.10 0.01 0.01 0.01 0.00 -0.01 -0.05 -0.17 0.22 -0.05 0.06 -0.07 -0.01 -0.01 -0.01 -0.06 -0.09 0.15 0.08 -0.02 -0.13 -0.02 0.00 0.00 0.11 -0.00 -0.26 0.03 -0.07 -0.02 0.01 0.00 0.02 -0.00 0.00 -0.03 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.07 0.06 0.02 0.10 -0.03 0.01 0.20 0.08 0.12 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.03 0.07 -0.01 -0.00 -0.00 -0.01 -0.05 -0.01 0.07 -0.03 -0.07 0.00 0.02 -0.08 0.12 -0.02 -0.00 -0.01 0.22 0.00 0.12 -0.00 0.01 -0.01 -0.15 -0.02 0.02 0.01 0.00 -0.00 -0.24 0.20 0.06 0.02 0.01 -0.03 -0.07 -0.22 0.44 -0.06 -0.04 0.16 0.00 0.01 -0.01 -0.24 -0.29 0.38 0.24 -0.08 -0.19 -0.00 -0.00 -0.00 0.05 0.08 0.03 0.05 -0.08 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.00 -0.01 0.00 0.02 0.16 0.04 0.01 0.01 0.40 -0.26 -0.24 -0.00 -0.00 -0.00 0.03 0.08 -0.03 0.00 -0.01 0.00 -0.05 0.02 0.01 0.01 0.03 -0.00 -0.03 0.06 -0.14 -0.00 -0.00 -0.00 0.06 0.03 0.02 0.00 -0.00 -0.01 -0.14 -0.04 0.02 -0.01 0.03 0.03 0.05 -0.22 -0.05 -0.00 -0.00 0.02 0.02 0.04 -0.15 -0.01 0.10 -0.18 -0.01 0.02 0.01 -0.31 -0.16 -0.32 0.40 -0.31 0.12 -0.00 -0.00 -0.00 -0.01 0.05 0.10 0.02 -0.03 0.01 0.02 -0.01 0.03 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.02 0.00 0.02 -0.12 -0.01 0.04 -0.05 0.04 0.06 -0.07 0.11 0.08 0.03 -0.01 -0.04 0.01 0.02 -0.00 -0.10 -0.39 0.14 0.01 0.00 -0.02 -0.05 0.01 0.03 -0.01 -0.13 -0.09 0.06 -0.19 0.29 0.01 0.00 -0.02 -0.12 -0.18 0.01 0.01 0.00 0.00 -0.25 0.06 0.10 0.00 -0.00 0.01 -0.09 0.04 0.02 0.00 -0.00 0.01 0.02 0.04 -0.16 -0.02 0.03 -0.04 -0.00 0.00 0.01 -0.04 0.00 -0.14 0.10 0.01 -0.19 -0.01 0.01 -0.00 0.14 -0.05 -0.38 -0.10 0.09 0.44 -0.02 0.01 -0.06 -0.00 -0.00 0.03 0.02 0.02 0.01 0.01 -0.01 0.00 -0.03 -0.00 -0.02 0.19 -0.07 -0.04 -0.17 0.08 0.09 -0.21 -0.00 -0.04 -0.07 0.08 -0.00 -0.00 -0.02 0.01 0.09 0.29 -0.10 0.01 0.01 -0.01 -0.02 0.02 -0.02 0.05 0.14 -0.01 0.07 -0.21 0.33 0.01 0.00 -0.00 0.10 -0.04 0.07 0.01 -0.01 -0.01 -0.32 0.20 0.16 0.01 -0.02 0.00 -0.29 0.24 0.09 0.01 -0.01 -0.01 0.01 -0.01 -0.07 -0.07 0.01 0.04 0.01 0.01 -0.02 0.06 0.07 -0.10 -0.07 -0.11 0.39 0.00 -0.01 -0.01 -0.04 0.03 0.13 -0.03 0.02 0.11 -0.01 0.01 -0.06 0.00 -0.00 0.03 0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.19 -0.16 -0.01 0.18 -0.05 0.16 0.21 0.07 0.11 -0.03 0.02 0.02 0.01 0.02 -0.01 -0.08 -0.30 0.11 -0.01 -0.00 0.01 0.10 -0.05 -0.00 -0.07 -0.21 -0.01 -0.03 0.13 -0.14 -0.00 -0.00 -0.01 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.24 -0.09 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.13 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.03 -0.01 0.13 -0.10 -0.18 0.61 -0.01 0.01 0.01 0.09 -0.03 -0.24 -0.01 0.01 0.09 -0.01 -0.00 -0.04 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.00 0.01 0.09 0.04 -0.02 -0.39 0.18 0.11 0.38 0.11 0.17 -0.02 0.00 0.02 0.01 -0.02 0.01 0.07 0.21 -0.08 -0.01 -0.01 0.01 0.08 -0.06 0.03 0.07 0.15 -0.06 -0.06 0.20 -0.26 -0.00 -0.00 -0.02 -0.07 -0.06 -0.02 0.01 -0.01 -0.00 0.07 0.07 0.00 -0.00 0.00 -0.00 0.07 -0.05 -0.02 0.00 -0.00 -0.00 -0.01 -0.03 0.04 -0.04 0.02 0.01 0.00 -0.01 0.00 0.04 -0.00 0.09 -0.04 0.09 -0.15 -0.00 -0.02 -0.02 0.04 0.07 0.02 -0.13 0.11 0.53 -0.04 0.03 -0.07 0.00 -0.00 0.03 0.02 0.01 0.01 0.01 -0.02 0.01 -0.02 -0.00 0.01 0.17 -0.00 -0.03 -0.14 0.07 0.05 -0.27 -0.08 -0.14 0.06 -0.08 0.01 0.00 -0.01 0.00 -0.00 0.03 -0.02 0.01 0.00 -0.02 -0.12 0.06 0.01 0.01 0.02 -0.00 0.09 -0.26 0.38 0.02 0.01 0.01 -0.22 -0.07 -0.08 -0.01 0.01 0.00 0.40 -0.18 -0.17 -0.02 0.02 -0.01 0.28 -0.20 -0.08 -0.00 0.00 0.00 -0.02 -0.03 0.09 0.01 0.00 -0.02 -0.01 0.02 -0.01 -0.13 -0.16 0.31 0.10 -0.04 -0.05 0.00 0.00 -0.00 -0.01 -0.04 -0.04 -0.03 0.03 0.11 0.11 -0.11 0.19 -0.01 0.01 -0.06 -0.03 -0.01 -0.02 -0.03 0.05 -0.02 0.04 0.02 -0.03 -0.41 -0.08 0.07 -0.14 0.09 0.18 -0.02 0.00 -0.01 -0.03 0.02 -0.00 -0.00 -0.01 0.00 0.04 0.12 -0.05 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.05 0.15 -0.01 0.03 -0.08 0.16 0.01 0.00 -0.00 -0.16 -0.07 -0.06 -0.01 0.00 -0.01 0.26 -0.15 -0.13 -0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.00 -0.01 -0.02 -0.04 0.17 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.07 -0.05 -0.18 0.51 0.01 -0.01 -0.02 -0.08 0.06 0.24 -0.07 0.07 0.22 -0.39 0.43 0.24 0.02 -0.03 -0.05 -0.01 -0.06 -0.02 0.07 -0.12 0.01 0.18 -0.06 -0.10 -0.28 0.02 -0.04 0.09 -0.03 0.03 0.07 0.04 0.05 0.08 -0.03 -0.06 -0.01 -0.00 0.01 0.03 0.14 -0.06 -0.00 0.00 -0.00 0.04 -0.02 -0.01 0.02 0.02 -0.04 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.13 -0.07 -0.04 -0.01 0.00 -0.00 0.19 -0.11 -0.10 0.00 -0.02 0.00 -0.17 0.17 0.06 0.00 0.00 -0.01 -0.03 -0.11 0.15 -0.00 0.03 -0.03 -0.01 0.02 0.01 0.06 0.11 -0.20 0.00 -0.11 0.18 0.01 -0.01 -0.02 -0.02 0.08 0.13 -0.05 0.03 0.29 0.29 0.29 -0.17 -0.01 -0.02 0.03 -0.10 -0.10 -0.01 -0.00 -0.04 0.02 -0.02 -0.01 0.06 -0.56 0.09 0.13 -0.29 0.15 0.18 -0.02 -0.06 -0.07 0.07 -0.02 -0.06 0.01 -0.00 -0.01 -0.08 -0.12 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.08 0.05 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 0.19 -0.13 -0.10 0.00 -0.01 0.01 -0.17 0.11 0.05 0.01 0.00 -0.01 -0.03 -0.09 0.17 -0.05 0.02 0.02 -0.01 -0.01 0.01 0.04 0.11 -0.27 0.03 -0.03 0.07 -0.00 0.01 0.00 -0.01 -0.00 0.05 0.04 -0.04 -0.12 0.00 0.06 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.01 -0.18 -0.01 0.03 -0.19 0.08 0.04 0.02 -0.00 0.01 -0.01 -0.04 0.06 0.00 -0.00 -0.00 -0.07 -0.12 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.08 0.03 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.15 0.05 0.06 0.02 -0.01 -0.01 -0.39 0.22 0.19 -0.01 0.01 -0.01 0.34 -0.22 -0.09 -0.01 -0.01 0.02 0.04 0.12 -0.24 -0.00 0.04 -0.08 0.01 0.00 -0.03 0.02 -0.14 0.55 -0.08 -0.02 0.16 0.00 0.00 0.00 -0.00 0.01 0.02 0.03 -0.03 -0.14 0.07 0.04 -0.03 -0.00 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.09 0.01 0.02 0.58 -0.30 -0.28 -0.00 0.09 0.09 0.01 -0.03 0.02 -0.02 -0.00 0.02 0.21 0.37 -0.06 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.14 -0.09 0.01 -0.02 0.04 0.01 -0.00 -0.01 -0.16 -0.09 -0.05 -0.02 0.00 0.01 -0.06 0.09 0.05 -0.01 0.01 -0.00 0.10 -0.08 -0.03 -0.01 0.00 0.01 0.02 0.07 -0.17 0.08 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.04 0.13 -0.02 -0.01 0.06 -0.00 -0.01 -0.02 -0.01 0.04 0.07 -0.08 0.06 0.31 0.14 0.11 0.19 -0.01 -0.00 -0.03 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 -0.09 -0.01 -0.03 0.92 -0.03 -0.19 -0.03 0.02 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.04 -0.02 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 0.02 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.04 0.01 0.03 -0.08 -0.00 0.00 0.00 0.02 -0.02 -0.07 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.03 -0.07 0.07 0.07 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 0.01 -0.02 -0.01 -0.24 0.08 0.09 0.01 -0.01 -0.04 0.06 0.30 0.16 0.01 -0.01 0.00 -0.01 0.11 -0.07 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.08 -0.06 -0.05 -0.10 0.05 0.03 -0.00 -0.05 0.02 0.39 0.44 -0.02 -0.32 0.49 -0.25 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.07 0.01 -0.18 0.01 0.04 0.05 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.01 0.02 -0.04 -0.03 -0.45 0.15 0.16 0.00 0.01 0.01 0.10 0.61 0.27 -0.00 -0.00 -0.00 0.00 0.04 -0.02 0.01 0.01 0.01 -0.08 -0.15 -0.02 -0.00 -0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.00 0.02 0.08 0.03 -0.07 0.04 0.00 -0.01 -0.00 -0.00 0.13 0.09 0.02 0.07 -0.07 0.02 0.00 0.02 -0.01 -0.18 -0.20 0.02 0.15 -0.22 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.00 -0.37 -0.09 0.14 0.14 0.03 0.06 -0.14 -0.00 -0.00 -0.00 0.06 0.02 0.02 -0.01 0.01 0.01 0.12 -0.04 -0.04 -0.00 0.02 0.04 -0.03 -0.17 -0.06 0.01 -0.02 -0.00 -0.01 0.18 -0.10 0.01 0.02 0.02 -0.14 -0.32 -0.05 -0.01 -0.01 0.01 0.12 0.11 0.03 0.02 -0.04 -0.01 0.12 0.47 0.19 -0.42 0.23 0.02 0.01 0.00 0.00 -0.08 -0.06 -0.04 -0.06 0.04 0.02 -0.00 -0.00 0.00 0.03 0.04 -0.00 -0.03 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.08 -0.25 0.41 0.42 -0.02 -0.04 0.09 -0.01 -0.00 -0.01 0.13 -0.04 0.08 -0.00 0.00 -0.00 0.05 -0.02 -0.00 -0.02 0.06 0.13 -0.01 -0.08 0.00 0.01 -0.06 -0.01 0.02 0.55 -0.29 -0.00 -0.00 -0.00 0.07 0.05 -0.00 0.00 0.01 -0.00 -0.07 -0.07 -0.02 -0.01 0.02 0.00 -0.05 -0.18 -0.07 0.16 -0.09 -0.01 -0.01 0.00 -0.00 0.08 0.07 0.04 0.09 -0.06 -0.02 -0.00 0.01 -0.00 -0.04 -0.05 -0.01 0.04 -0.07 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 0.01 0.00 -0.00 0.17 -0.03 0.31 0.04 -0.05 -0.05 -0.01 -0.00 0.01 -0.02 -0.00 -0.05 0.49 -0.10 0.31 0.00 -0.00 -0.00 -0.05 0.02 0.02 -0.11 0.16 0.46 0.01 0.07 0.03 -0.00 0.01 0.00 0.01 -0.07 0.04 -0.02 -0.02 -0.02 0.17 0.30 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.06 0.24 0.10 -0.22 0.12 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.03 0.01 -0.06 -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 -0.02 -0.00 -0.10 0.02 -0.04 -0.04 -0.10 -0.26 0.56 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.01 -0.04 -0.09 -0.01 0.03 0.04 -0.03 -0.50 -0.47 -0.11 0.01 -0.01 -0.00 0.04 0.13 0.08 -0.15 0.12 -0.04 -0.01 0.00 -0.00 0.08 0.07 0.03 0.10 -0.07 0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.02 0.04 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.14 -0.03 0.26 -0.03 0.03 0.03 -0.03 0.07 -0.08 0.01 0.01 0.02 -0.28 0.03 -0.16 0.00 0.00 0.00 0.01 -0.00 -0.00 0.04 -0.13 -0.25 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.02 -0.01 -0.02 0.15 0.25 0.03 -0.01 -0.01 0.00 0.10 0.09 0.02 0.01 -0.02 -0.01 0.06 0.25 0.09 -0.22 0.12 0.02 -0.04 -0.00 -0.00 0.37 0.28 0.15 0.38 -0.24 -0.09 0.00 -0.00 0.00 0.02 0.04 0.02 -0.02 0.04 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.13 0.02 -0.30 0.05 -0.09 -0.10 -0.02 0.06 -0.06 -0.01 -0.01 -0.02 0.26 -0.02 0.15 -0.00 0.01 0.00 0.05 -0.02 -0.03 -0.04 0.12 0.23 -0.03 -0.07 -0.06 -0.00 0.01 0.00 -0.02 -0.13 0.06 0.02 0.02 0.02 -0.16 -0.27 -0.04 -0.01 -0.01 0.00 0.08 0.07 0.01 -0.01 0.01 0.00 -0.04 -0.17 -0.08 0.16 -0.10 0.01 -0.04 0.00 -0.00 0.34 0.27 0.13 0.38 -0.26 -0.04 -0.00 -0.02 0.00 0.13 0.14 -0.03 -0.10 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 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.05 -0.04 -0.03 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.00 -0.01 0.03 0.04 0.01 0.01 -0.00 0.00 -0.55 0.03 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.08 0.00 0.01 -0.01 0.01 -0.04 0.18 -0.00 0.00 0.00 0.06 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.03 -0.01 -0.47 0.57 0.15 -0.10 -0.17 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.04 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.34 0.79 -0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.17 0.16 0.29 0.01 -0.00 -0.00 0.01 0.01 0.00 0.07 -0.02 0.01 -0.11 0.00 0.03 -0.00 0.00 0.00 0.03 -0.04 -0.08 -0.02 -0.05 0.00 0.02 -0.06 0.12 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.01 -0.00 0.00 -0.11 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 -0.04 -0.01 -0.08 -0.11 -0.05 0.00 0.01 0.00 0.05 -0.04 0.02 -0.12 -0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.06 0.14 -0.02 -0.01 -0.08 0.08 -0.04 -0.03 -0.03 0.00 -0.00 -0.01 -0.05 0.04 0.09 -0.04 0.00 0.01 -0.04 -0.05 -0.02 0.01 -0.01 0.00 0.68 -0.03 -0.15 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.05 0.06 -0.17 0.00 0.01 -0.01 0.01 -0.04 0.17 -0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.04 -0.01 -0.34 0.41 0.10 0.17 0.21 0.09 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.09 -0.06 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.04 0.09 -0.02 0.00 0.03 -0.02 -0.02 -0.02 -0.02 -0.00 0.00 0.01 0.06 -0.06 -0.11 0.02 -0.00 -0.00 0.02 0.03 0.01 -0.01 0.01 0.00 -0.27 0.01 0.06 -0.00 -0.00 0.00 0.02 -0.02 -0.04 -0.01 0.00 -0.02 0.10 -0.12 0.36 0.00 0.00 -0.00 0.00 -0.01 0.04 0.00 -0.00 0.00 -0.06 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.04 0.02 0.00 0.44 0.66 0.28 0.00 -0.00 0.00 -0.07 0.05 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 -0.35 0.06 -0.01 -0.05 0.05 -0.00 -0.00 -0.00 0.02 -0.02 -0.04 -0.33 0.31 0.58 0.01 -0.00 -0.00 0.01 0.01 0.00 0.03 -0.02 -0.01 -0.16 0.01 0.03 -0.00 0.00 -0.00 0.02 -0.02 -0.04 0.01 0.02 -0.00 -0.02 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.00 0.09 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.03 -0.04 -0.01 0.08 0.13 0.06 0.02 0.02 -0.00 0.11 -0.08 0.06 -0.38 -0.24 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.09 -0.01 0.00 0.01 -0.01 -0.04 -0.03 -0.05 -0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.01 0.01 -0.02 0.02 -0.07 -0.00 0.02 -0.05 0.05 -0.23 0.87 -0.01 0.01 0.00 0.22 -0.05 0.02 -0.05 -0.07 -0.03 -0.01 0.01 0.00 0.19 -0.22 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 0.16 -0.15 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.21 0.20 0.38 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.06 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.07 0.06 0.13 0.00 -0.00 0.01 -0.03 0.05 -0.13 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.07 0.11 0.05 -0.04 -0.03 -0.00 -0.10 0.05 -0.04 0.66 0.43 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.17 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.07 0.07 0.13 -0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.22 -0.01 -0.05 -0.00 0.00 0.00 0.03 -0.03 -0.06 -0.01 0.03 -0.05 0.21 -0.25 0.75 0.00 0.00 -0.01 0.01 -0.05 0.19 0.01 -0.00 0.00 -0.18 0.04 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 -0.09 0.12 0.03 -0.15 -0.23 -0.10 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.01 -0.03 -0.14 0.15 0.04 0.03 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.12 -0.12 -0.25 -0.00 0.00 -0.01 0.05 -0.06 0.18 -0.00 -0.01 0.01 -0.01 0.06 -0.20 -0.05 0.02 0.00 0.82 -0.20 0.05 -0.09 -0.10 -0.05 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 -0.03 -0.01 -0.00 -0.01 0.00 -0.09 0.07 -0.05 0.12 0.08 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 0.04 -0.01 0.11 0.61 -0.58 0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.11 -0.00 -0.02 0.00 -0.04 0.02 -0.12 0.09 0.24 -0.00 -0.00 -0.01 0.02 -0.03 0.09 -0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.02 0.01 0.00 0.29 -0.07 0.02 -0.04 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.12 -0.09 0.06 -0.18 -0.12 -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 0.03 0.02 0.04 -0.01 -0.04 -0.24 0.21 -0.03 -0.02 -0.02 0.00 -0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.06 0.02 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.19 0.19 0.37 -0.00 -0.00 -0.01 0.03 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.13 -0.03 0.01 -0.04 -0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.05 0.02 -0.04 0.02 -0.02 0.56 -0.45 0.30 0.11 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.04 -0.01 -0.02 -0.18 0.14 0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.03 0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.01 -0.04 0.00 0.01 0.02 -0.01 -0.05 -0.32 0.31 0.61 -0.00 0.00 -0.01 0.03 -0.04 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.11 -0.03 0.01 -0.03 -0.05 -0.02 0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.05 -0.02 0.03 -0.01 0.01 -0.39 0.32 -0.21 -0.13 -0.10 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.66 0.57 0.41 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.04 -0.03 -0.03 -0.02 -0.03 0.06 0.01 0.01 0.01 -0.07 0.02 -0.00 -0.10 -0.17 -0.08 0.00 -0.00 -0.00 -0.04 0.04 0.01 0.02 0.02 0.01 -0.00 0.00 -0.00 0.03 -0.03 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.05 -0.01 -0.00 -0.01 0.01 0.13 0.11 0.08 0.03 -0.01 0.01 -0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 0.13 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.06 -0.03 -0.04 -0.02 0.11 -0.05 -0.00 0.40 0.65 0.33 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 0.07 0.06 0.04 -0.05 0.02 -0.01 0.01 -0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.79 -0.23 0.24 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 0.08 -0.03 0.00 0.23 0.37 0.19 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 0.06 -0.05 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.06 0.16 0.20 0.96 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 -0.02 0.43 0.82 0.36 0.00 -0.00 0.00 0.07 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 3343.82401 4897.97199 5519.61889 0.99958 -0.0184 -0.02244 0.01804 0.9997 -0.01631 0.02273 0.0159 0.99962 asymmetric 1 0.02590 0.01768 0.01569 0.53972 0.36847 0.32697 612761.1 57.15 74.83 85.28 89.09 98.44 107.42 114.92 120.65 123.42 167.05 199.31 205.07 208.47 224.17 245.08 261.93 276.41 301.86 314.65 325.17 342.63 351.62 362.71 368.32 424.27 484.25 499.90 570.76 624.04 643.12 677.41 685.20 713.63 725.53 729.71 743.60 778.05 824.67 841.87 862.36 919.62 948.29 986.25 1042.80 1055.72 1061.00 1092.88 1149.54 1175.66 1202.30 1246.51 1288.39 1318.90 1382.27 1436.69 1510.80 1524.17 1547.29 1705.22 2405.72 2415.80 2435.53 2454.69 2471.35 2487.79 2490.62 2498.94 4826.78 4886.63 4913.28 4978.28 5021.59 5072.78 5096.66 5138.72 5198.10 5207.10 5293.71 5302.23 5368.07 5401.58 5429.45 5564.51 5588.24 0.233388 0.257517 0.258462 0.180674 -1012.268305 -1012.244175 -1012.243231 -1012.321019 161.595 83.756 163.718 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.869 159.817 77.795 88.660 1 0.594 1.981 5.273 2 0.596 1.977 4.739 3 0.597 1.974 4.481 4 0.597 1.972 4.395 5 0.598 1.969 4.198 6 0.599 1.966 4.027 7 0.600 1.963 3.894 8 0.601 1.960 3.799 9 0.601 1.959 3.754 10 0.608 1.936 3.164 11 0.614 1.915 2.824 12 0.616 1.911 2.770 13 0.616 1.908 2.738 14 0.620 1.896 2.600 15 0.625 1.879 2.432 16 0.630 1.864 2.307 17 0.634 1.851 2.207 18 0.642 1.826 2.045 19 0.646 1.813 1.970 20 0.650 1.801 1.910 21 0.656 1.782 1.817 22 0.660 1.772 1.771 23 0.664 1.759 1.716 24 0.666 1.753 1.689 25 0.689 1.683 1.446 26 0.717 1.602 1.228 27 0.725 1.580 1.178 28 0.763 1.477 0.975 29 0.794 1.397 0.847 30 0.806 1.368 0.805 31 0.828 1.315 0.735 32 0.833 1.303 0.720 33 0.852 1.259 0.668 34 0.860 1.241 0.648 35 0.862 1.234 0.640 36 0.872 1.213 0.617 37 0.896 1.160 0.564 38 0.929 1.089 0.498 39 0.942 1.064 0.476 40 0.957 1.033 0.451 0.786641e-83 -83.104224 -191.354546 0.176554e+25 24.246876 55.830496 0.169581e-97 -97.770622 -225.125176 1 0.520896e+01 0.716751 1.650381 2 0.397386e+01 0.599212 1.379737 3 0.348427e+01 0.542111 1.248257 4 0.333418e+01 0.522989 1.204227 5 0.301518e+01 0.479313 1.103659 6 0.276058e+01 0.441001 1.015441 7 0.257848e+01 0.411364 0.947200 8 0.245437e+01 0.389940 0.897871 9 0.239848e+01 0.379936 0.874834 10 0.176170e+01 0.245933 0.566281 11 0.146844e+01 0.166855 0.384199 12 0.142566e+01 0.154016 0.354636 13 0.140148e+01 0.146587 0.337529 14 0.129918e+01 0.113671 0.261736 15 0.118297e+01 0.072973 0.168027 16 0.110246e+01 0.042364 0.097546 17 0.104099e+01 0.017445 0.040168 18 0.946768e+00 -0.023756 -0.054701 19 0.904991e+00 -0.043356 -0.099830 20 0.872994e+00 -0.058989 -0.135827 21 0.824071e+00 -0.084035 -0.193499 22 0.800713e+00 -0.096523 -0.222253 23 0.773430e+00 -0.111579 -0.256920 24 0.760218e+00 -0.119062 -0.274150 25 0.646771e+00 -0.189250 -0.435763 26 0.552894e+00 -0.257358 -0.592589 27 0.531896e+00 -0.274173 -0.631307 28 0.450380e+00 -0.346421 -0.797663 29 0.400551e+00 -0.397342 -0.914915 30 0.384579e+00 -0.415014 -0.955606 31 0.358006e+00 -0.446110 -1.027206 32 0.352314e+00 -0.453070 -1.043232 33 0.332537e+00 -0.478161 -1.101005 34 0.324688e+00 -0.488534 -1.124891 35 0.321987e+00 -0.492161 -1.133243 36 0.313221e+00 -0.504150 -1.160847 37 0.292766e+00 -0.533480 -1.228383 38 0.267670e+00 -0.572400 -1.318000 39 0.259085e+00 -0.586558 -1.350601 40 0.249287e+00 -0.603301 -1.389152 0.380608e+10 9.580478 22.059866 1 0.573291e+01 0.758375 1.746222 2 0.450519e+01 0.653713 1.505230 3 0.401996e+01 0.604222 1.391272 4 0.387146e+01 0.587875 1.353632 5 0.355635e+01 0.551005 1.268736 6 0.330550e+01 0.519237 1.195587 7 0.312651e+01 0.495060 1.139918 8 0.300478e+01 0.477813 1.100206 9 0.295004e+01 0.469828 1.081819 10 0.233128e+01 0.367595 0.846419 11 0.205123e+01 0.312014 0.718439 12 0.201080e+01 0.303368 0.698532 13 0.198800e+01 0.298417 0.687130 14 0.189208e+01 0.276939 0.637675 15 0.178430e+01 0.251467 0.579024 16 0.171055e+01 0.233135 0.536813 17 0.165484e+01 0.218756 0.503703 18 0.157069e+01 0.196090 0.451513 19 0.153393e+01 0.185805 0.427832 20 0.150604e+01 0.177837 0.409484 21 0.146389e+01 0.165510 0.381100 22 0.144400e+01 0.159568 0.367419 23 0.142097e+01 0.152586 0.351343 24 0.140991e+01 0.149191 0.343524 25 0.131750e+01 0.119752 0.275739 26 0.124545e+01 0.095325 0.219495 27 0.123001e+01 0.089908 0.207022 28 0.117294e+01 0.069274 0.159510 29 0.114066e+01 0.057155 0.131604 30 0.113079e+01 0.053383 0.122920 31 0.111495e+01 0.047257 0.108813 32 0.111166e+01 0.045971 0.105852 33 0.110048e+01 0.041584 0.095750 34 0.109617e+01 0.039879 0.091825 35 0.109471e+01 0.039298 0.090486 36 0.109001e+01 0.037429 0.086183 37 0.107941e+01 0.033185 0.076411 38 0.106714e+01 0.028221 0.064982 39 0.106314e+01 0.026590 0.061225 40 0.105870e+01 0.024772 0.057040 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.340353e+07 6.531930 15.040325 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5497 2.2713 -2.1689 3.1882 -120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959 -9.4785 -0.8533 10.3318 10.5528 0.5240 -0.2959 -22.5435 11.0873 -45.2506 17.0492 44.7915 25.3584 -21.3622 -11.1108 -8.6090 8.5427 -2586.5730 -1614.2720 -1047.0633 100.0077 -14.0784 163.4512 -16.5400 72.2233 21.5253 -620.1949 -617.2833 -451.1663 -25.4127 2.2993 4.2413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5016929 1.84E-9 1.119E-5 0.2333884 0.2575175 -1012.2441754 -1012.2432312 -1012.3210188 -6.0864474,4.8890778,1.1973696,-5.149791,-7.530163,-1.369288 C01 [X(B1F3H17O9)] 0.3930256 -0.1682349 -1.1792489 1.9122555 0.1071482 0.0216444 0.1471051 1.9403103 -0.0522486 0.0233622 -0.0902388 1.7437144 -0.5960712 0.1919532 0.0599877 0.1184136 -1.0071543 -0.2148996 0.0284995 -0.2483958 -0.6523512 -0.5586127 -0.1670859 0.0907751 -0.178882 -0.9950566 0.2873894 0.0973921 0.3219708 -0.6343815 -0.6635989 -0.03177 -0.2836441 -0.0430764 -0.5952719 0.034449 -0.294127 0.0497046 -1.0011282 -1.2069221 -0.2111648 -0.0280063 -0.1972931 -0.715203 0.1174813 -0.0100492 0.1453932 -0.7561143 0.2769588 0.0021314 0.014181 0.0258457 0.2013172 -0.0293423 0.0204956 -0.0302933 0.2898421 0.3285021 0.0526223 -0.0627294 0.0301398 0.3791554 -0.2152338 -0.0471108 -0.2233638 0.6721462 0.32159 0.0332796 -0.0777281 0.0267643 0.2784615 0.0814555 -0.0579726 0.049391 0.6199452 0.3092209 -0.0168588 0.073873 -0.0087972 0.421183 -0.1048983 0.0710162 -0.0547071 0.3719861 -0.8023884 0.0391082 0.0877619 0.0536684 -0.6159222 0.1250776 0.0633305 0.0903404 -0.8998375 0.6287548 -0.177491 -0.1039 -0.1511422 0.3102296 0.0305034 -0.0876002 0.0360119 0.3601364 -0.8559584 -0.2121862 0.1969898 -0.176637 -0.5646271 -0.1013121 0.1884421 -0.1038216 -0.7977886 0.276409 0.0715056 -0.0858488 0.020032 0.2181169 0.0698949 -0.0481895 0.0721422 0.2643038 0.3292032 0.0823757 0.0552919 0.0387226 0.2841615 0.0391666 0.0295624 0.073077 0.4138029 0.7978532 0.2644805 -0.1890179 0.2753907 0.3560162 -0.024185 -0.1833678 -0.0221622 0.3153584 -0.80686 -0.1385304 0.0970236 -0.1200869 -0.7785418 0.0220799 0.0984537 0.0231855 -0.7445974 0.5757831 0.0338372 0.0082735 -0.0014756 0.3009133 0.0181739 -0.0251792 0.0373947 0.2339096 -1.0390833 -0.0469518 -0.0208251 -0.0216372 -0.6778985 -0.0103211 -0.0439163 0.0044414 -0.9278276 0.3441222 -0.0338787 -0.0376075 -0.028148 0.3775202 0.2040579 -0.0342194 0.2211044 0.5006005 -0.9042602 0.0331738 -0.1625301 0.0300155 -0.6953528 -0.097558 -0.1553138 -0.0935166 -0.7830023 0.3272737 -0.0666731 -0.0330574 -0.0781279 0.4037662 0.2046769 -0.0249116 0.1674249 0.5584361 -0.7736179 0.0213678 0.0446361 -0.0129704 -0.7124275 -0.128751 0.062035 -0.1290785 -0.7312258 0.5953972 0.0401598 0.0796148 0.0910661 0.3287979 0.0528319 0.0620551 0.0173894 0.283507 0.3239691 -0.0385696 -0.0302961 -0.0601269 0.4244091 -0.0335909 -0.0176586 -0.0224428 0.2825151 -1.0462968 -0.0805389 0.0122944 -0.077833 -0.828647 0.0422342 -0.0234241 0.0354317 -0.8867518 0.7771203 0.0137371 0.2180609 -0.0292307 0.2335006 0.0018453 0.2670406 0.0303571 0.4033039 0.2268791 0.0285881 -0.0341966 0.0882823 0.6272117 -0.2585998 -0.0754399 -0.2828371 0.4750478 -0.9248154 -0.0065823 0.0166798 0.0060414 -0.8527597 0.0062964 0.0488971 -0.013415 -0.610927 0.4394545 0.0877408 0.1457196 0.1001323 0.3725281 0.1152057 0.1268149 0.0913038 0.3175303 0.3877386 0.1250724 -0.0734202 0.1338444 0.5812636 -0.1818795 -0.0589168 -0.1517914 0.3198474 99.2576003|3.6682573|94.415205|0.7035489|-1.4866845|95.9529999 0.000042977 -0.000013805 0.000018124 -0.000005836 0.000006628 0.000005460 -0.000001639 0.000007910 -0.000010692 -0.000018478 -0.000000790 -0.000021742 -0.000006600 0.000015034 0.000016620 -0.000007198 -0.000006469 -0.000008543 -0.000005219 -0.000004276 0.000007595 -0.000003975 -0.000010912 -0.000005707 0.000002802 -0.000002666 -0.000003178 -0.000002631 0.000001833 0.000008939 -0.000002170 -0.000003672 -0.000005190 -0.000003835 0.000013110 0.000004584 0.000003692 -0.000008880 -0.000007604 0.000000575 0.000007577 -0.000003641 0.000016982 0.000006211 0.000009006 0.000010370 0.000014917 -0.000004505 -0.000010296 -0.000016776 0.000004456 0.000009493 0.000007700 0.000003730 -0.000000987 0.000001967 -0.000013911 0.000003340 0.000002546 -0.000012355 -0.000000694 -0.000009855 0.000019359 -0.000010467 0.000028363 -0.000005549 0.000012076 -0.000008320 0.000013056 0.000000478 -0.000007881 -0.000012994 -0.000001534 0.000016560 -0.000018618 -0.000009844 0.000002229 -0.000002001 -0.000010187 -0.000031644 0.000022456 0.000005614 -0.000002326 0.000000041 0.000002147 0.000000461 -0.000000164 -0.000008957 -0.000004774 0.000002965 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5062,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5063,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; 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/ CONF17 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 1069.8803661204 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) -0.0342197713 0.000000 1.432295 0.000000 1.394677 2.323863 0.000000 1.427963 2.307230 2.302496 0.000000 1.470284 2.340888 2.366680 2.380969 0.000000 2.000975 3.161625 2.462460 2.701445 0.961817 0.000000 4.166799 3.222330 5.238075 4.910429 3.856938 4.766408 0.000000 5.755716 5.661335 6.827689 6.342146 4.565306 4.996752 3.578695 0.000000 2.995080 3.243478 4.160946 1.923352 3.474190 3.952741 4.792265 6.079538 0.000000 3.865306 2.851279 4.514035 4.989641 3.750915 4.589440 1.797645 4.637153 5.507062 0.000000 3.837903 3.151563 4.421459 5.066548 3.400376 4.129186 2.170333 4.141377 5.718510 0.981787 0.000000 5.922783 6.107784 7.096296 6.105139 4.748963 5.022561 4.651078 1.901892 5.505380 5.908013 5.501310 0.000000 6.550199 6.634862 7.793947 6.608134 5.490038 5.823744 4.984412 2.464773 5.746683 6.427068 6.127014 0.961153 0.000000 3.044994 1.947480 3.658601 4.172831 3.216298 4.072430 2.187068 5.073460 4.856218 0.968421 1.529021 6.100666 6.641310 0.000000 5.038442 5.240942 6.260999 5.148150 3.956911 4.295915 4.113482 2.190858 4.526390 5.364888 5.033403 0.985859 1.545633 5.432543 0.000000 5.680474 5.418193 6.678991 6.441077 4.569403 5.086664 3.074416 0.975205 6.335114 3.952203 3.437978 2.852687 3.375026 4.521156 2.986097 0.000000 5.421440 4.957967 6.508716 6.123851 4.505410 5.171108 2.272217 1.534842 5.873023 3.454482 3.168758 3.104527 3.464063 4.031424 3.034499 0.972945 0.000000 4.532523 3.714340 5.746418 5.037243 4.143745 5.027320 0.984933 3.241077 4.555873 2.777971 3.060515 4.064188 4.250701 3.072376 3.538780 2.946778 2.040882 0.000000 3.963955 3.414695 5.255304 4.359187 3.444560 4.281235 1.564601 2.916702 3.844067 3.120033 3.220697 3.402564 3.674986 3.210541 2.731707 2.864129 2.145538 0.978217 0.000000 3.730316 3.754023 4.992818 2.838051 4.009174 4.561447 4.630612 5.804872 0.970599 5.637211 5.891416 5.135103 5.228054 5.110518 4.190140 6.113367 5.584046 4.211144 3.528992 0.000000 3.753376 3.402721 5.029067 3.090617 4.164215 4.869028 4.067211 5.793807 1.529064 5.095226 5.490167 5.399346 5.467156 4.591666 4.474502 5.969125 5.317721 3.680396 3.183271 0.980456 0.000000 3.920083 2.908257 5.082962 3.833821 4.453724 5.346868 3.029215 5.802345 3.049552 3.912658 4.570300 5.992902 6.100783 3.494739 5.155117 5.680213 4.868630 2.889296 2.886168 2.799436 1.855624 0.000000 4.163446 3.132624 5.386315 4.290829 4.398548 5.326939 2.228135 5.015350 3.537654 3.433621 4.056215 5.368030 5.458337 3.242040 4.613739 4.848392 3.988726 1.968092 2.135524 3.180267 2.329420 0.976075 0.000000 3.098043 1.982907 4.177949 3.194156 3.792743 4.686516 2.917873 5.811992 2.912645 3.388833 4.024027 6.111824 6.365361 2.789148 5.238759 5.627418 4.897792 3.052444 2.968386 2.970653 2.179591 0.969350 1.525763 0.000000 3.508342 3.649580 4.834134 3.532605 2.746761 3.312515 3.275705 3.174209 2.938035 4.401736 4.262563 2.706906 3.129252 4.216266 1.736829 3.573229 3.291125 2.840837 1.863478 2.734711 2.953454 3.674503 3.326875 3.637867 0.000000 3.501013 3.627141 4.866083 3.158159 3.110817 3.675988 3.703649 4.090721 2.109044 4.853649 4.872327 3.436070 3.674000 4.533033 2.465408 4.482783 4.088582 3.216624 2.309603 1.774257 2.123247 3.245714 3.113731 3.308447 0.986517 0.000000 2.684253 3.051353 3.943000 2.919839 1.773271 2.346130 3.323020 3.472390 2.893461 4.049829 3.813788 3.267600 3.873471 3.746718 2.356794 3.735195 3.560628 3.175720 2.250394 3.014175 3.245128 3.847548 3.607225 3.556356 0.982711 1.556854 0.000000 3.973705 3.931637 4.509541 5.169209 2.925493 3.325766 3.248607 3.340836 5.917246 2.768714 1.829659 4.614959 5.425260 3.034333 4.289794 2.830200 3.080080 3.801937 3.575775 6.133635 6.011985 5.614294 5.092826 5.089682 3.942842 4.768845 3.375545 0.000000 3.094959 3.268268 3.704254 4.249164 1.959388 2.380221 3.251659 3.521765 5.080579 2.896553 2.122708 4.428534 5.255732 2.861096 3.934519 3.226134 3.371121 3.730863 3.303287 5.378433 5.339584 5.144720 4.746072 4.565880 3.327861 4.083250 2.607490 0.972300 0.000000 4.489948 4.389331 5.227331 5.530237 3.341129 3.780384 3.031095 2.399574 5.978062 3.066172 2.232029 3.840691 4.616348 3.480366 3.645613 1.867228 2.248408 3.386806 3.167270 6.047027 5.933911 5.594697 4.950607 5.225501 3.616655 4.527090 3.269619 0.979203 1.559621 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:-2.0791,-.6014,-.6979;-1.8183,-.6585,.7093;-2.9938,-1.5873,-1.0672;-2.6308,.6848,-.9815;-.795,-.7746,-1.3929;-.9656,-.969,-2.3193;1.1636,-.4656,1.9153;3.6536,-.0921,-.6277;-1.8988,2.3764,-.4321;.3353,-2.0608,1.9444;.7407,-2.4474,1.1381;3.3831,1.4634,-1.6881;3.7756,2.2662,-1.3341;-.5482,-1.7999,1.6456;2.4265,1.5222,-1.4573;3.5525,-.8203,.0129;3.1323,-.3993,.7828;1.5641,.4261,1.7951;1.3024,.7148,.8979;-1.2406,2.9739,-.0423;-1.1999,2.6825,.893;-1.0177,1.5848,2.378;-.08,1.3155,2.4107;-1.4574,.8147,1.9865;.8325,1.3539,-.7883;.1813,2.0703,-.5988;.2852,.6022,-1.1064;1.3851,-2.544,-.5716;.6883,-1.9678,-.9291;2.1871,-1.9869,-.4983; 0.5397237 0.3684670 0.3269684 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= 1.31D-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 -1012.50169290280 -1012.50169290 1 1.009394295116e+03 -4.556750032725e+03 1.465007898356e+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. PT87S Tue Aug 1 18:59:19 2023 -24.53812 -24.52689 -24.52035 -19.02799 -19.02217 -19.02032 -19.01333 -19.01114 -19.00711 -19.00510 -19.00317 -18.99965 -6.74420 -1.08374 -1.04354 -1.03549 -0.92429 -0.91417 -0.90895 -0.90544 -0.89982 -0.89550 -0.89375 -0.88621 -0.87864 -0.46786 -0.44399 -0.43572 -0.42470 -0.42139 -0.41871 -0.41751 -0.41489 -0.41101 -0.40455 -0.38584 -0.38237 -0.33413 -0.32238 -0.31237 -0.30338 -0.29980 -0.29604 -0.29469 -0.29017 -0.28413 -0.27942 -0.27611 -0.26776 -0.26493 -0.25306 -0.24574 -0.22629 -0.21921 -0.21569 -0.21332 -0.21045 -0.20507 -0.20298 -0.19962 -0.19196 0.09006 0.11467 0.12445 0.13330 0.14169 0.17163 0.17871 0.18951 0.19452 0.20291 0.21302 0.21890 0.23339 0.23494 0.23860 0.24287 0.24723 0.25650 0.26007 0.26858 0.27308 0.28227 0.28408 0.29110 0.29974 0.30049 0.31181 0.31351 0.31622 0.31890 0.32861 0.33110 0.33623 0.33827 0.34279 0.35061 0.35416 0.36057 0.36300 0.36615 0.36981 0.37054 0.37798 0.38238 0.38670 0.39031 0.39386 0.39713 0.40140 0.40816 0.41496 0.42280 0.42730 0.43576 0.44457 0.45659 0.47123 0.47991 0.49530 0.50073 0.51466 0.52867 0.53469 0.54189 0.56237 0.56683 0.58124 0.58866 0.59355 0.60353 0.61773 0.62904 0.64290 0.64489 0.64726 0.65702 0.67122 0.67393 0.68939 0.69340 0.69908 0.70711 0.71601 0.72184 0.73663 0.74477 0.75156 0.76539 0.76766 0.77081 0.79426 0.81045 0.82286 0.88460 1.03966 1.04902 1.05347 1.06402 1.08300 1.09199 1.09491 1.10792 1.11398 1.11521 1.12090 1.13496 1.14156 1.15059 1.15913 1.16491 1.17136 1.18490 1.19071 1.19493 1.21420 1.22330 1.23485 1.23902 1.25729 1.26807 1.27592 1.29635 1.30458 1.33277 1.35020 1.37050 1.37787 1.39440 1.40276 1.40867 1.42821 1.43440 1.44031 1.45100 1.45569 1.47081 1.47925 1.48656 1.49172 1.49941 1.51059 1.51096 1.51846 1.53229 1.53686 1.54293 1.55692 1.56277 1.56875 1.58192 1.59207 1.60365 1.60732 1.62068 1.63169 1.64748 1.65428 1.66469 1.68115 1.69241 1.71318 1.72022 1.74630 1.75352 1.76855 1.77746 1.79075 1.81415 1.82498 1.83679 1.84795 1.86800 1.88225 1.88908 1.89482 1.90214 1.94581 1.95734 2.09543 2.11538 2.14620 2.18946 2.23509 2.24348 2.28852 2.30792 2.31391 2.31903 2.35073 2.36347 2.37149 2.40140 2.40913 2.42417 2.44592 2.45966 2.48107 2.51846 2.52807 2.54297 2.56068 2.61314 2.72218 2.75019 2.78158 2.78642 2.79077 2.80283 2.82484 2.83351 2.83480 2.85185 2.88491 2.89018 2.90166 2.91997 2.95100 2.98591 3.16832 3.18252 3.20783 3.20932 3.21249 3.21695 3.23337 3.23500 3.24897 3.26100 3.26212 3.26642 3.27096 3.27510 3.29070 3.29796 3.31549 3.33022 3.34036 3.41497 3.43960 3.44947 3.45283 3.46505 3.47108 3.47811 3.52502 3.61677 3.78335 3.79667 3.81747 3.82797 3.84032 3.88167 3.88448 3.90655 3.92006 3.92705 3.94091 3.95832 3.95982 3.97261 3.99132 3.99949 4.00696 4.02075 4.02776 4.04216 4.04409 4.05972 4.06411 4.07637 4.08563 4.09164 4.20590 4.33828 4.35900 4.48037 4.76804 4.77748 5.10718 5.13219 5.14631 5.14961 5.16222 5.18652 5.20675 5.24769 5.26404 5.41133 5.45519 5.46467 5.49857 5.52303 5.55032 5.55606 5.59564 5.63933 5.66774 5.74387 5.76304 5.76923 5.78345 5.80932 5.83055 5.90208 5.91106 6.43601 6.45860 6.47051 6.51875 6.54411 6.57657 6.62628 6.74519 6.76288 14.66200 49.97174 50.01398 50.02411 50.03259 50.03669 50.04772 50.06149 50.07125 50.08921 66.94905 66.96099 66.96778 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 1.023532 -0.510035 -0.376808 -0.471667 -0.843480 0.277734 0.436713 0.379731 0.287426 -0.655860 0.354011 -0.665199 0.242856 0.269682 0.387787 -0.695843 0.293242 -0.815361 0.408178 -0.652959 0.363715 -0.640926 0.335200 0.288059 -0.870812 0.432419 0.393827 -0.751629 0.363495 0.412970 -1.00000 0.5497 2.2713 -2.1689 3.1882 -120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959 -9.4785 -0.8533 10.3318 10.5528 0.5240 -0.2959 -22.5435 11.0873 -45.2506 17.0492 44.7915 25.3584 -21.3622 -11.1108 -8.6090 8.5427 -2586.5730 -1614.2720 -1047.0633 100.0078 -14.0784 163.4512 -16.5400 72.2234 21.5253 -620.1949 -617.2833 -451.1663 -25.4127 2.2993 4.2413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5016929 RMSD=2.306e-09 Dipole=0.3930253,-0.168235,-1.1792493 Quadrupole=-6.0864516,4.8890795,1.1973721,-5.1497921,-7.5301632,-1.3692906 PG=C01 [X(B1F3H17O9)] 0 -1.0860589933 -1.8802141464 0.2365336157 0 -1.6183237125 -0.7331859721 0.9092081212 0 -1.3562917822 -3.0416747552 0.9597954291 0 -1.71838278 -1.9616804386 -1.0412015686 0 0.3608566465 -1.6700409528 0.0816184369 0 0.7740997183 -2.5062495039 -0.1530669682 0 0.0677535688 1.9900274287 1.2622809294 0 3.3265973722 1.7890741117 -0.2028517833 0 -1.8794206276 -0.5318218057 -2.3174669297 0 -0.1847481888 0.9518226929 2.7079298074 0 0.6760058151 0.4797049234 2.6973073542 0 3.2647768735 1.4132536494 -2.0662166365 0 3.1743118191 2.1859056463 -2.6306989116 0 -0.8006155912 0.2990984065 2.3439277819 0 2.3597145385 1.0258064299 -2.0145966231 0 3.0958555455 1.9318801119 0.7338392634 0 2.2336204262 2.3811567543 0.6974705547 0 0.2147974458 2.4582223929 0.408310825 0 0.4103855293 1.7584802855 -0.2466806703 0 -1.7218519222 0.353575513 -2.6825770826 0 -2.1140897224 0.9470724966 -2.007889074 0 -2.4731769136 1.7361924635 -0.3672531823 0 -1.6687656365 2.2273665151 -0.1134939506 0 -2.4090903884 0.9198258233 0.1514738063 0 0.7699551077 0.4906527193 -1.5642063449 0 -0.044062479 0.4885348486 -2.1215092891 0 0.7036386859 -0.3309972627 -1.0292158103 0 2.1360244212 -0.3956431402 2.0266626093 0 1.6168194906 -0.8674817746 1.3534899513 0 2.5895445132 0.3344395257 1.5574736718 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5063,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; 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/ CONF17 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 1069.8803661204 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) -0.0342197713 0.000000 1.432295 0.000000 1.394677 2.323863 0.000000 1.427963 2.307230 2.302496 0.000000 1.470284 2.340888 2.366680 2.380969 0.000000 2.000975 3.161625 2.462460 2.701445 0.961817 0.000000 4.166799 3.222330 5.238075 4.910429 3.856938 4.766408 0.000000 5.755716 5.661335 6.827689 6.342146 4.565306 4.996752 3.578695 0.000000 2.995080 3.243478 4.160946 1.923352 3.474190 3.952741 4.792265 6.079538 0.000000 3.865306 2.851279 4.514035 4.989641 3.750915 4.589440 1.797645 4.637153 5.507062 0.000000 3.837903 3.151563 4.421459 5.066548 3.400376 4.129186 2.170333 4.141377 5.718510 0.981787 0.000000 5.922783 6.107784 7.096296 6.105139 4.748963 5.022561 4.651078 1.901892 5.505380 5.908013 5.501310 0.000000 6.550199 6.634862 7.793947 6.608134 5.490038 5.823744 4.984412 2.464773 5.746683 6.427068 6.127014 0.961153 0.000000 3.044994 1.947480 3.658601 4.172831 3.216298 4.072430 2.187068 5.073460 4.856218 0.968421 1.529021 6.100666 6.641310 0.000000 5.038442 5.240942 6.260999 5.148150 3.956911 4.295915 4.113482 2.190858 4.526390 5.364888 5.033403 0.985859 1.545633 5.432543 0.000000 5.680474 5.418193 6.678991 6.441077 4.569403 5.086664 3.074416 0.975205 6.335114 3.952203 3.437978 2.852687 3.375026 4.521156 2.986097 0.000000 5.421440 4.957967 6.508716 6.123851 4.505410 5.171108 2.272217 1.534842 5.873023 3.454482 3.168758 3.104527 3.464063 4.031424 3.034499 0.972945 0.000000 4.532523 3.714340 5.746418 5.037243 4.143745 5.027320 0.984933 3.241077 4.555873 2.777971 3.060515 4.064188 4.250701 3.072376 3.538780 2.946778 2.040882 0.000000 3.963955 3.414695 5.255304 4.359187 3.444560 4.281235 1.564601 2.916702 3.844067 3.120033 3.220697 3.402564 3.674986 3.210541 2.731707 2.864129 2.145538 0.978217 0.000000 3.730316 3.754023 4.992818 2.838051 4.009174 4.561447 4.630612 5.804872 0.970599 5.637211 5.891416 5.135103 5.228054 5.110518 4.190140 6.113367 5.584046 4.211144 3.528992 0.000000 3.753376 3.402721 5.029067 3.090617 4.164215 4.869028 4.067211 5.793807 1.529064 5.095226 5.490167 5.399346 5.467156 4.591666 4.474502 5.969125 5.317721 3.680396 3.183271 0.980456 0.000000 3.920083 2.908257 5.082962 3.833821 4.453724 5.346868 3.029215 5.802345 3.049552 3.912658 4.570300 5.992902 6.100783 3.494739 5.155117 5.680213 4.868630 2.889296 2.886168 2.799436 1.855624 0.000000 4.163446 3.132624 5.386315 4.290829 4.398548 5.326939 2.228135 5.015350 3.537654 3.433621 4.056215 5.368030 5.458337 3.242040 4.613739 4.848392 3.988726 1.968092 2.135524 3.180267 2.329420 0.976075 0.000000 3.098043 1.982907 4.177949 3.194156 3.792743 4.686516 2.917873 5.811992 2.912645 3.388833 4.024027 6.111824 6.365361 2.789148 5.238759 5.627418 4.897792 3.052444 2.968386 2.970653 2.179591 0.969350 1.525763 0.000000 3.508342 3.649580 4.834134 3.532605 2.746761 3.312515 3.275705 3.174209 2.938035 4.401736 4.262563 2.706906 3.129252 4.216266 1.736829 3.573229 3.291125 2.840837 1.863478 2.734711 2.953454 3.674503 3.326875 3.637867 0.000000 3.501013 3.627141 4.866083 3.158159 3.110817 3.675988 3.703649 4.090721 2.109044 4.853649 4.872327 3.436070 3.674000 4.533033 2.465408 4.482783 4.088582 3.216624 2.309603 1.774257 2.123247 3.245714 3.113731 3.308447 0.986517 0.000000 2.684253 3.051353 3.943000 2.919839 1.773271 2.346130 3.323020 3.472390 2.893461 4.049829 3.813788 3.267600 3.873471 3.746718 2.356794 3.735195 3.560628 3.175720 2.250394 3.014175 3.245128 3.847548 3.607225 3.556356 0.982711 1.556854 0.000000 3.973705 3.931637 4.509541 5.169209 2.925493 3.325766 3.248607 3.340836 5.917246 2.768714 1.829659 4.614959 5.425260 3.034333 4.289794 2.830200 3.080080 3.801937 3.575775 6.133635 6.011985 5.614294 5.092826 5.089682 3.942842 4.768845 3.375545 0.000000 3.094959 3.268268 3.704254 4.249164 1.959388 2.380221 3.251659 3.521765 5.080579 2.896553 2.122708 4.428534 5.255732 2.861096 3.934519 3.226134 3.371121 3.730863 3.303287 5.378433 5.339584 5.144720 4.746072 4.565880 3.327861 4.083250 2.607490 0.972300 0.000000 4.489948 4.389331 5.227331 5.530237 3.341129 3.780384 3.031095 2.399574 5.978062 3.066172 2.232029 3.840691 4.616348 3.480366 3.645613 1.867228 2.248408 3.386806 3.167270 6.047027 5.933911 5.594697 4.950607 5.225501 3.616655 4.527090 3.269619 0.979203 1.559621 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:-2.0791,-.6014,-.6979;-1.8183,-.6585,.7093;-2.9938,-1.5873,-1.0672;-2.6308,.6848,-.9815;-.795,-.7746,-1.3929;-.9656,-.969,-2.3193;1.1636,-.4656,1.9153;3.6536,-.0921,-.6277;-1.8988,2.3764,-.4321;.3353,-2.0608,1.9444;.7407,-2.4474,1.1381;3.3831,1.4634,-1.6881;3.7756,2.2662,-1.3341;-.5482,-1.7999,1.6456;2.4265,1.5222,-1.4573;3.5525,-.8203,.0129;3.1323,-.3993,.7828;1.5641,.4261,1.7951;1.3024,.7148,.8979;-1.2406,2.9739,-.0423;-1.1999,2.6825,.893;-1.0177,1.5848,2.378;-.08,1.3155,2.4107;-1.4574,.8147,1.9865;.8325,1.3539,-.7883;.1813,2.0703,-.5988;.2852,.6022,-1.1064;1.3851,-2.544,-.5716;.6883,-1.9678,-.9291;2.1871,-1.9869,-.4983; 0.5397237 0.3684670 0.3269684 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= 1.31D-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 -1012.50169290280 -1012.50169290 1 1.009394295116e+03 -4.556750032725e+03 1.465007898356e+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. PT4081.700S Tue Aug 1 19:09:01 2023 -24.53812 -24.52689 -24.52035 -19.02799 -19.02217 -19.02032 -19.01333 -19.01114 -19.00711 -19.00510 -19.00317 -18.99965 -6.74420 -1.08374 -1.04354 -1.03549 -0.92429 -0.91417 -0.90895 -0.90544 -0.89982 -0.89550 -0.89375 -0.88621 -0.87864 -0.46786 -0.44399 -0.43572 -0.42470 -0.42139 -0.41871 -0.41751 -0.41489 -0.41101 -0.40455 -0.38584 -0.38237 -0.33413 -0.32238 -0.31237 -0.30338 -0.29980 -0.29604 -0.29469 -0.29017 -0.28413 -0.27942 -0.27611 -0.26776 -0.26493 -0.25306 -0.24574 -0.22629 -0.21921 -0.21569 -0.21332 -0.21045 -0.20507 -0.20298 -0.19962 -0.19196 0.09006 0.11467 0.12445 0.13330 0.14169 0.17163 0.17871 0.18951 0.19452 0.20291 0.21302 0.21890 0.23339 0.23494 0.23860 0.24287 0.24723 0.25650 0.26007 0.26858 0.27308 0.28227 0.28408 0.29110 0.29974 0.30049 0.31181 0.31351 0.31622 0.31890 0.32861 0.33110 0.33623 0.33827 0.34279 0.35061 0.35416 0.36057 0.36300 0.36615 0.36981 0.37054 0.37798 0.38238 0.38670 0.39031 0.39386 0.39713 0.40140 0.40816 0.41496 0.42280 0.42730 0.43576 0.44457 0.45659 0.47123 0.47991 0.49530 0.50073 0.51466 0.52867 0.53469 0.54189 0.56237 0.56683 0.58124 0.58866 0.59355 0.60353 0.61773 0.62904 0.64290 0.64489 0.64726 0.65702 0.67122 0.67393 0.68939 0.69340 0.69908 0.70711 0.71601 0.72184 0.73663 0.74477 0.75156 0.76539 0.76766 0.77081 0.79426 0.81045 0.82286 0.88460 1.03966 1.04902 1.05347 1.06402 1.08300 1.09199 1.09491 1.10792 1.11398 1.11521 1.12090 1.13496 1.14156 1.15059 1.15913 1.16491 1.17136 1.18490 1.19071 1.19493 1.21420 1.22330 1.23485 1.23902 1.25729 1.26807 1.27592 1.29635 1.30458 1.33277 1.35020 1.37050 1.37787 1.39440 1.40276 1.40867 1.42821 1.43440 1.44031 1.45100 1.45569 1.47081 1.47925 1.48656 1.49172 1.49941 1.51059 1.51096 1.51846 1.53229 1.53686 1.54293 1.55692 1.56277 1.56875 1.58192 1.59207 1.60365 1.60732 1.62068 1.63169 1.64748 1.65428 1.66469 1.68115 1.69241 1.71318 1.72022 1.74630 1.75352 1.76855 1.77746 1.79075 1.81415 1.82498 1.83679 1.84795 1.86800 1.88225 1.88908 1.89482 1.90214 1.94581 1.95734 2.09543 2.11538 2.14620 2.18946 2.23509 2.24348 2.28852 2.30792 2.31391 2.31903 2.35073 2.36347 2.37149 2.40140 2.40913 2.42417 2.44592 2.45966 2.48107 2.51846 2.52807 2.54297 2.56068 2.61314 2.72218 2.75019 2.78158 2.78642 2.79077 2.80283 2.82484 2.83351 2.83480 2.85185 2.88491 2.89018 2.90166 2.91997 2.95100 2.98591 3.16832 3.18252 3.20783 3.20932 3.21249 3.21695 3.23337 3.23500 3.24897 3.26100 3.26212 3.26642 3.27096 3.27510 3.29070 3.29796 3.31549 3.33022 3.34036 3.41497 3.43960 3.44947 3.45283 3.46505 3.47108 3.47811 3.52502 3.61677 3.78335 3.79667 3.81747 3.82797 3.84032 3.88167 3.88448 3.90655 3.92006 3.92705 3.94091 3.95832 3.95982 3.97261 3.99132 3.99949 4.00696 4.02075 4.02776 4.04216 4.04409 4.05972 4.06411 4.07637 4.08563 4.09164 4.20590 4.33828 4.35900 4.48037 4.76804 4.77748 5.10718 5.13219 5.14631 5.14961 5.16222 5.18652 5.20675 5.24769 5.26404 5.41133 5.45519 5.46467 5.49857 5.52303 5.55032 5.55606 5.59564 5.63933 5.66774 5.74387 5.76304 5.76923 5.78345 5.80932 5.83055 5.90208 5.91106 6.43601 6.45860 6.47051 6.51875 6.54411 6.57657 6.62628 6.74519 6.76288 14.66200 49.97174 50.01398 50.02411 50.03259 50.03669 50.04772 50.06149 50.07125 50.08921 66.94905 66.96099 66.96778 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 1.023532 -0.510035 -0.376808 -0.471667 -0.843480 0.277734 0.436713 0.379731 0.287426 -0.655860 0.354011 -0.665199 0.242856 0.269682 0.387787 -0.695843 0.293242 -0.815361 0.408178 -0.652959 0.363715 -0.640926 0.335200 0.288059 -0.870812 0.432419 0.393827 -0.751629 0.363495 0.412970 -1.00000 0.5497 2.2713 -2.1689 3.1882 -120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959 -9.4785 -0.8533 10.3318 10.5528 0.5240 -0.2959 -22.5435 11.0873 -45.2506 17.0492 44.7915 25.3584 -21.3622 -11.1108 -8.6090 8.5427 -2586.5730 -1614.2720 -1047.0633 100.0078 -14.0784 163.4512 -16.5400 72.2234 21.5253 -620.1949 -617.2833 -451.1663 -25.4127 2.2993 4.2413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5016929 RMSD=2.306e-09 Dipole=0.3930253,-0.168235,-1.1792493 Quadrupole=-6.0864516,4.8890795,1.1973721,-5.1497921,-7.5301632,-1.3692906 PG=C01 [X(B1F3H17O9)] 0 -1.0860589933 -1.8802141464 0.2365336157 0 -1.6183237125 -0.7331859721 0.9092081212 0 -1.3562917822 -3.0416747552 0.9597954291 0 -1.71838278 -1.9616804386 -1.0412015686 0 0.3608566465 -1.6700409528 0.0816184369 0 0.7740997183 -2.5062495039 -0.1530669682 0 0.0677535688 1.9900274287 1.2622809294 0 3.3265973722 1.7890741117 -0.2028517833 0 -1.8794206276 -0.5318218057 -2.3174669297 0 -0.1847481888 0.9518226929 2.7079298074 0 0.6760058151 0.4797049234 2.6973073542 0 3.2647768735 1.4132536494 -2.0662166365 0 3.1743118191 2.1859056463 -2.6306989116 0 -0.8006155912 0.2990984065 2.3439277819 0 2.3597145385 1.0258064299 -2.0145966231 0 3.0958555455 1.9318801119 0.7338392634 0 2.2336204262 2.3811567543 0.6974705547 0 0.2147974458 2.4582223929 0.408310825 0 0.4103855293 1.7584802855 -0.2466806703 0 -1.7218519222 0.353575513 -2.6825770826 0 -2.1140897224 0.9470724966 -2.007889074 0 -2.4731769136 1.7361924635 -0.3672531823 0 -1.6687656365 2.2273665151 -0.1134939506 0 -2.4090903884 0.9198258233 0.1514738063 0 0.7699551077 0.4906527193 -1.5642063449 0 -0.044062479 0.4885348486 -2.1215092891 0 0.7036386859 -0.3309972627 -1.0292158103 0 2.1360244212 -0.3956431402 2.0266626093 0 1.6168194906 -0.8674817746 1.3534899513 0 2.5895445132 0.3344395257 1.5574736718 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:-1.0861,-1.8802,.2365;-1.6183,-.7332,.9092;-1.3563,-3.0417,.9598;-1.7184,-1.9617,-1.0412;.3609,-1.67,.0816;.7741,-2.5063,-.1531;.0678,1.99,1.2623;3.3266,1.7891,-.2029;-1.8794,-.5318,-2.3175;-.1847,.9518,2.7079;.676,.4797,2.6973;3.2648,1.4133,-2.0662;3.1743,2.1859,-2.6307;-.8006,.2991,2.3439;2.3597,1.0258,-2.0146;3.0959,1.9319,.7338;2.2336,2.3812,.6975;.2148,2.4582,.4083;.4104,1.7585,-.2467;-1.7219,.3536,-2.6826;-2.1141,.9471,-2.0079;-2.4732,1.7362,-.3673;-1.6688,2.2274,-.1135;-2.4091,.9198,.1515;.77,.4907,-1.5642;-.0441,.4885,-2.1215;.7036,-.331,-1.0292;2.136,-.3956,2.0267;1.6168,-.8675,1.3535;2.5895,.3344,1.5575; 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/ CONF17 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 1069.8803661204 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) -0.0342197713 0.000000 1.432295 0.000000 1.394677 2.323863 0.000000 1.427963 2.307230 2.302496 0.000000 1.470284 2.340888 2.366680 2.380969 0.000000 2.000975 3.161625 2.462460 2.701445 0.961817 0.000000 4.166799 3.222330 5.238075 4.910429 3.856938 4.766408 0.000000 5.755716 5.661335 6.827689 6.342146 4.565306 4.996752 3.578695 0.000000 2.995080 3.243478 4.160946 1.923352 3.474190 3.952741 4.792265 6.079538 0.000000 3.865306 2.851279 4.514035 4.989641 3.750915 4.589440 1.797645 4.637153 5.507062 0.000000 3.837903 3.151563 4.421459 5.066548 3.400376 4.129186 2.170333 4.141377 5.718510 0.981787 0.000000 5.922783 6.107784 7.096296 6.105139 4.748963 5.022561 4.651078 1.901892 5.505380 5.908013 5.501310 0.000000 6.550199 6.634862 7.793947 6.608134 5.490038 5.823744 4.984412 2.464773 5.746683 6.427068 6.127014 0.961153 0.000000 3.044994 1.947480 3.658601 4.172831 3.216298 4.072430 2.187068 5.073460 4.856218 0.968421 1.529021 6.100666 6.641310 0.000000 5.038442 5.240942 6.260999 5.148150 3.956911 4.295915 4.113482 2.190858 4.526390 5.364888 5.033403 0.985859 1.545633 5.432543 0.000000 5.680474 5.418193 6.678991 6.441077 4.569403 5.086664 3.074416 0.975205 6.335114 3.952203 3.437978 2.852687 3.375026 4.521156 2.986097 0.000000 5.421440 4.957967 6.508716 6.123851 4.505410 5.171108 2.272217 1.534842 5.873023 3.454482 3.168758 3.104527 3.464063 4.031424 3.034499 0.972945 0.000000 4.532523 3.714340 5.746418 5.037243 4.143745 5.027320 0.984933 3.241077 4.555873 2.777971 3.060515 4.064188 4.250701 3.072376 3.538780 2.946778 2.040882 0.000000 3.963955 3.414695 5.255304 4.359187 3.444560 4.281235 1.564601 2.916702 3.844067 3.120033 3.220697 3.402564 3.674986 3.210541 2.731707 2.864129 2.145538 0.978217 0.000000 3.730316 3.754023 4.992818 2.838051 4.009174 4.561447 4.630612 5.804872 0.970599 5.637211 5.891416 5.135103 5.228054 5.110518 4.190140 6.113367 5.584046 4.211144 3.528992 0.000000 3.753376 3.402721 5.029067 3.090617 4.164215 4.869028 4.067211 5.793807 1.529064 5.095226 5.490167 5.399346 5.467156 4.591666 4.474502 5.969125 5.317721 3.680396 3.183271 0.980456 0.000000 3.920083 2.908257 5.082962 3.833821 4.453724 5.346868 3.029215 5.802345 3.049552 3.912658 4.570300 5.992902 6.100783 3.494739 5.155117 5.680213 4.868630 2.889296 2.886168 2.799436 1.855624 0.000000 4.163446 3.132624 5.386315 4.290829 4.398548 5.326939 2.228135 5.015350 3.537654 3.433621 4.056215 5.368030 5.458337 3.242040 4.613739 4.848392 3.988726 1.968092 2.135524 3.180267 2.329420 0.976075 0.000000 3.098043 1.982907 4.177949 3.194156 3.792743 4.686516 2.917873 5.811992 2.912645 3.388833 4.024027 6.111824 6.365361 2.789148 5.238759 5.627418 4.897792 3.052444 2.968386 2.970653 2.179591 0.969350 1.525763 0.000000 3.508342 3.649580 4.834134 3.532605 2.746761 3.312515 3.275705 3.174209 2.938035 4.401736 4.262563 2.706906 3.129252 4.216266 1.736829 3.573229 3.291125 2.840837 1.863478 2.734711 2.953454 3.674503 3.326875 3.637867 0.000000 3.501013 3.627141 4.866083 3.158159 3.110817 3.675988 3.703649 4.090721 2.109044 4.853649 4.872327 3.436070 3.674000 4.533033 2.465408 4.482783 4.088582 3.216624 2.309603 1.774257 2.123247 3.245714 3.113731 3.308447 0.986517 0.000000 2.684253 3.051353 3.943000 2.919839 1.773271 2.346130 3.323020 3.472390 2.893461 4.049829 3.813788 3.267600 3.873471 3.746718 2.356794 3.735195 3.560628 3.175720 2.250394 3.014175 3.245128 3.847548 3.607225 3.556356 0.982711 1.556854 0.000000 3.973705 3.931637 4.509541 5.169209 2.925493 3.325766 3.248607 3.340836 5.917246 2.768714 1.829659 4.614959 5.425260 3.034333 4.289794 2.830200 3.080080 3.801937 3.575775 6.133635 6.011985 5.614294 5.092826 5.089682 3.942842 4.768845 3.375545 0.000000 3.094959 3.268268 3.704254 4.249164 1.959388 2.380221 3.251659 3.521765 5.080579 2.896553 2.122708 4.428534 5.255732 2.861096 3.934519 3.226134 3.371121 3.730863 3.303287 5.378433 5.339584 5.144720 4.746072 4.565880 3.327861 4.083250 2.607490 0.972300 0.000000 4.489948 4.389331 5.227331 5.530237 3.341129 3.780384 3.031095 2.399574 5.978062 3.066172 2.232029 3.840691 4.616348 3.480366 3.645613 1.867228 2.248408 3.386806 3.167270 6.047027 5.933911 5.594697 4.950607 5.225501 3.616655 4.527090 3.269619 0.979203 1.559621 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:-2.0791,-.6014,-.6979;-1.8183,-.6585,.7093;-2.9938,-1.5873,-1.0672;-2.6308,.6848,-.9815;-.795,-.7746,-1.3929;-.9656,-.969,-2.3193;1.1636,-.4656,1.9153;3.6536,-.0921,-.6277;-1.8988,2.3764,-.4321;.3353,-2.0608,1.9444;.7407,-2.4474,1.1381;3.3831,1.4634,-1.6881;3.7756,2.2662,-1.3341;-.5482,-1.7999,1.6456;2.4265,1.5222,-1.4573;3.5525,-.8203,.0129;3.1323,-.3993,.7828;1.5641,.4261,1.7951;1.3024,.7148,.8979;-1.2406,2.9739,-.0423;-1.1999,2.6825,.893;-1.0177,1.5848,2.378;-.08,1.3155,2.4107;-1.4574,.8147,1.9865;.8325,1.3539,-.7883;.1813,2.0703,-.5988;.2852,.6022,-1.1064;1.3851,-2.544,-.5716;.6883,-1.9678,-.9291;2.1871,-1.9869,-.4983; 0.5397237 0.3684670 0.3269684 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= 4.51D-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 -1012.50823069249 -1012.55219627674 -0.043965584256 -1012.55246444947 -0.000268172727 -1012.55287612140 -0.000411671929 -1012.55290750792 -0.000031386521 -1012.55290879891 -0.000001290991 -1012.55290892490 -0.000000125991 -1012.55290894465 -0.000000019742 -1012.55290894483 -0.000000000182 -1012.55290894500 -0.000000000172 -1012.55290894 10 1.009233912843e+03 -4.557139222068e+03 1.465506253930e+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. PT2850.900S Tue Aug 1 19:14:58 2023 -24.53321 -24.52245 -24.51663 -19.02632 -19.01673 -19.01582 -19.01080 -19.00876 -19.00520 -19.00195 -19.00084 -18.99759 -6.73128 -1.07743 -1.03790 -1.03014 -0.92005 -0.90994 -0.90382 -0.90123 -0.89485 -0.89145 -0.88986 -0.88167 -0.87457 -0.46150 -0.44040 -0.43057 -0.42029 -0.41702 -0.41420 -0.41353 -0.41089 -0.40728 -0.39985 -0.38049 -0.37693 -0.33031 -0.31917 -0.30887 -0.30055 -0.29778 -0.29346 -0.29287 -0.28785 -0.28184 -0.27748 -0.27432 -0.26509 -0.26278 -0.24999 -0.24218 -0.22383 -0.21680 -0.21208 -0.21069 -0.20834 -0.20310 -0.20124 -0.19763 -0.19046 0.09138 0.11488 0.12477 0.13333 0.14151 0.17082 0.17854 0.18892 0.19369 0.20231 0.21230 0.21696 0.23261 0.23374 0.23635 0.24217 0.24584 0.25500 0.25625 0.26775 0.27198 0.27767 0.27973 0.28928 0.29658 0.29828 0.30752 0.31104 0.31139 0.31766 0.32182 0.32663 0.33253 0.33301 0.34159 0.34878 0.35219 0.35406 0.35918 0.36119 0.36504 0.36689 0.37328 0.37863 0.38123 0.38138 0.38747 0.39329 0.39511 0.40130 0.40339 0.40737 0.41864 0.42320 0.43054 0.44281 0.45966 0.46454 0.47689 0.48589 0.49253 0.50969 0.52103 0.52460 0.53868 0.53928 0.55157 0.56107 0.56646 0.57550 0.58414 0.58664 0.60119 0.61021 0.61485 0.62064 0.62469 0.62655 0.64238 0.64655 0.65571 0.66212 0.66668 0.67487 0.68072 0.68851 0.69445 0.69925 0.70170 0.71766 0.72226 0.73490 0.74066 0.74464 0.75218 0.75842 0.76482 0.78014 0.78383 0.78805 0.80096 0.81082 0.81241 0.82549 0.83038 0.84201 0.84743 0.85885 0.86921 0.87991 0.88540 0.89486 0.92187 0.92726 0.93798 0.94059 0.95355 0.95712 0.98356 0.98592 0.99159 1.00593 1.01170 1.01669 1.02274 1.02694 1.03218 1.04889 1.05010 1.05917 1.06728 1.07198 1.08378 1.08991 1.09849 1.09912 1.10800 1.11442 1.11984 1.12240 1.12618 1.13587 1.14178 1.14465 1.15164 1.15460 1.16229 1.16381 1.17479 1.17659 1.18765 1.19518 1.20396 1.21153 1.21725 1.22194 1.22633 1.23223 1.24318 1.24858 1.25813 1.26393 1.27568 1.27835 1.29574 1.30422 1.30581 1.31965 1.32349 1.32690 1.33944 1.35399 1.35956 1.37147 1.37968 1.38636 1.39132 1.39991 1.41104 1.41479 1.42104 1.42915 1.43682 1.45130 1.45299 1.46163 1.46704 1.47742 1.48407 1.49121 1.49560 1.50337 1.51106 1.51788 1.53076 1.53752 1.54186 1.54365 1.55594 1.56754 1.57295 1.58683 1.59603 1.60291 1.61669 1.62161 1.63211 1.64668 1.65773 1.66298 1.66752 1.68316 1.69289 1.70587 1.71306 1.71847 1.73047 1.74969 1.76296 1.77813 1.79444 1.80207 1.81293 1.84454 1.86287 1.87023 1.87521 1.87991 1.88484 1.91521 1.93212 1.96462 1.96738 1.99814 2.02046 2.02736 2.07301 2.08070 2.08747 2.09760 2.11186 2.12603 2.15072 2.17544 2.19076 2.20306 2.21762 2.25270 2.26312 2.28425 2.29075 2.29472 2.30171 2.30769 2.33838 2.35033 2.36818 2.39360 2.39539 2.42298 2.42819 2.44239 2.48833 2.62211 2.68287 2.73182 2.77340 2.80135 2.82282 2.82603 2.83824 2.85309 2.85762 2.88008 2.88716 2.91577 2.92147 2.92707 2.94902 2.96775 2.98047 2.98901 3.02060 3.07997 3.10216 3.13997 3.15540 3.19038 3.22663 3.25948 3.26641 3.28306 3.30160 3.31629 3.32801 3.34600 3.36589 3.37145 3.38313 3.39683 3.41075 3.42434 3.43919 3.44352 3.45849 3.47358 3.48984 3.49970 3.51433 3.53742 3.54391 3.55102 3.55599 3.56514 3.57658 3.58606 3.59801 3.60162 3.60508 3.62301 3.63164 3.63854 3.65639 3.66220 3.66744 3.68453 3.69006 3.70072 3.70433 3.72959 3.74065 3.78361 3.85558 3.88958 3.93477 3.96818 3.99552 4.01178 4.02704 4.05986 4.07192 4.11019 4.11817 4.17226 4.18867 4.21040 4.23476 4.23797 4.24554 4.26086 4.28076 4.28536 4.31351 4.32585 4.33513 4.34231 4.35179 4.37280 4.40316 4.40414 4.42665 4.43436 4.43805 4.46155 4.46733 4.47623 4.50196 4.53023 4.56108 4.74887 4.76341 4.78109 4.79420 4.80009 4.81800 4.81894 4.82412 4.83660 4.84343 4.85774 4.86485 4.87836 4.89770 4.91093 4.91523 4.92278 4.94320 4.95836 4.96890 4.98281 5.00323 5.01413 5.02602 5.04338 5.04691 5.06619 5.08556 5.09697 5.11479 5.12201 5.13010 5.14192 5.14986 5.15245 5.15793 5.16226 5.16833 5.18009 5.22417 5.24768 5.25464 5.26453 5.27425 5.30573 5.31564 5.32597 5.33512 5.34368 5.35770 5.36297 5.38063 5.38915 5.39884 5.40509 5.41798 5.42676 5.42795 5.43275 5.44137 5.44599 5.45716 5.46450 5.47309 5.48232 5.49103 5.50738 5.51528 5.52499 5.53521 5.54000 5.55806 5.56250 5.57056 5.58021 5.58474 5.60116 5.61688 5.65752 5.66486 5.68857 5.70217 5.70260 5.71688 5.72172 5.72438 5.73250 5.74003 5.74506 5.76442 5.77392 5.78072 5.78825 5.80842 5.81360 5.82363 5.84729 5.88832 5.89903 5.90773 5.91968 5.93154 5.95332 5.95913 5.98624 5.98754 6.01548 6.05481 6.07398 6.22041 6.53320 6.59969 6.62621 6.64815 6.67297 6.70728 6.77262 6.77497 6.77833 6.78425 6.79033 6.83636 6.86176 6.87186 6.88385 6.97849 7.00037 7.02712 7.05586 7.06424 7.08573 7.09126 7.10082 7.11629 7.11914 7.12595 7.14533 7.14717 7.16503 7.18083 7.19054 7.20164 7.20891 7.22403 7.23960 7.25705 7.26474 7.28187 7.35729 7.46700 7.49563 7.50041 7.55044 7.55975 7.77934 8.15259 8.18534 14.45013 14.47588 14.48026 14.48770 14.48974 14.49669 14.49976 14.50623 14.50771 14.51144 14.51806 14.52213 14.52266 14.52550 14.53119 14.55059 14.55296 14.56487 14.56951 14.58024 14.58175 14.58608 14.59254 14.60420 14.63097 14.67561 14.68823 14.76759 14.77424 14.79258 14.79461 14.80721 14.80973 14.81777 14.84453 14.93368 15.11500 15.16975 15.18529 15.18794 15.19574 15.20391 15.20791 15.21003 15.21465 16.10444 19.46280 19.47114 19.48738 19.49493 19.50168 19.52201 19.53728 19.54633 19.56975 19.59697 19.63848 19.69199 19.71615 19.74698 19.76840 50.11495 50.13913 50.14732 50.16232 50.16858 50.17757 50.18235 50.22475 50.27960 67.10812 67.18309 67.20342 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 1.297188 -0.494345 -0.482655 -0.525482 -0.978001 0.253820 0.431443 0.370481 0.309438 -0.649707 0.341415 -0.712159 0.214825 0.275380 0.465289 -0.664276 0.292762 -0.868754 0.454842 -0.688713 0.351895 -0.620745 0.311154 0.288672 -0.810431 0.400961 0.420974 -0.765418 0.394048 0.386101 -1.00000 0.7275 2.1895 -1.9885 3.0458 -118.8125 -109.8396 -99.0545 9.7276 0.3311 -0.2121 -9.5769 -0.6041 10.1810 9.7276 0.3311 -0.2121 -19.4917 10.9074 -42.5833 17.4109 42.4489 24.4355 -19.6146 -10.5139 -7.6143 8.4030 -2561.8000 -1588.9703 -1034.6657 92.5263 -19.1805 152.3629 -14.3791 69.1426 21.3003 -616.8830 -608.5042 -445.6128 -25.2461 2.8865 3.4211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5529089 RMSD=3.612e-09 Dipole=0.4194122,-0.086638,-1.1191873 Quadrupole=-5.7492684,4.4764029,1.2728655,-5.2937123,-7.047377,-1.2009316 PG=C01 [X(B1F3H17O9)] 0 -1.0860589933 -1.8802141464 0.2365336157 0 -1.6183237125 -0.7331859721 0.9092081212 0 -1.3562917822 -3.0416747552 0.9597954291 0 -1.71838278 -1.9616804386 -1.0412015686 0 0.3608566465 -1.6700409528 0.0816184369 0 0.7740997183 -2.5062495039 -0.1530669682 0 0.0677535688 1.9900274287 1.2622809294 0 3.3265973722 1.7890741117 -0.2028517833 0 -1.8794206276 -0.5318218057 -2.3174669297 0 -0.1847481888 0.9518226929 2.7079298074 0 0.6760058151 0.4797049234 2.6973073542 0 3.2647768735 1.4132536494 -2.0662166365 0 3.1743118191 2.1859056463 -2.6306989116 0 -0.8006155912 0.2990984065 2.3439277819 0 2.3597145385 1.0258064299 -2.0145966231 0 3.0958555455 1.9318801119 0.7338392634 0 2.2336204262 2.3811567543 0.6974705547 0 0.2147974458 2.4582223929 0.408310825 0 0.4103855293 1.7584802855 -0.2466806703 0 -1.7218519222 0.353575513 -2.6825770826 0 -2.1140897224 0.9470724966 -2.007889074 0 -2.4731769136 1.7361924635 -0.3672531823 0 -1.6687656365 2.2273665151 -0.1134939506 0 -2.4090903884 0.9198258233 0.1514738063 0 0.7699551077 0.4906527193 -1.5642063449 0 -0.044062479 0.4885348486 -2.1215092891 0 0.7036386859 -0.3309972627 -1.0292158103 0 2.1360244212 -0.3956431402 2.0266626093 0 1.6168194906 -0.8674817746 1.3534899513 0 2.5895445132 0.3344395257 1.5574736718