Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization acidity/ CONF35 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8534;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3236,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9648,1.8803;2.2412,-.8668,-1.7209;1.4787,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141446/Gau-6036.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141446/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF35 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.4051 1.4284 1.411 1.4359 0.9785 1.726 1.8092 1.7404 0.9854 1.7827 0.9814 0.9848 0.9626 0.9835 0.9625 0.9836 1.7583 1.7406 0.9662 0.9631 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 11 8 8 13 7 7 8 7 7 14 9 9 15 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 11 14 14 13 15 15 8 17 17 14 19 19 15 21 21 108.5928 108.0224 109.3403 106.5852 111.8298 112.3199 112.1548 126.195 101.7659 98.2385 95.1661 103.9595 100.3684 94.8294 103.8343 101.7976 100.4829 103.6097 96.7248 103.7777 99.9194 97.5825 105.1087 110.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 16 12 5 10 12 5 16 12 5 10 12 6 7 8 9 14 15 6 7 8 9 14 15 10 18 16 20 18 20 10 18 16 20 18 20 3 4 1 7 2 1 3 4 1 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8581 174.5354 177.5992 173.0026 172.3428 187.894 178.3316 175.9595 180.6605 181.5123 185.1246 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 2 2 3 3 4 4 1 1 9 9 1 1 6 6 6 6 11 11 13 13 15 15 8 8 13 13 8 8 17 17 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 5 5 5 5 5 5 10 10 10 10 20 20 20 20 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 18 6 9 6 9 6 9 11 14 11 14 15 21 15 21 7 19 7 19 7 17 7 17 9 21 9 21 14 19 14 19 157.9407 33.1368 37.6355 -87.1684 -82.1559 153.0402 -3.6396 -108.067 130.6667 26.2392 14.1295 -100.1365 -114.127 131.607 60.0256 -44.7467 -38.6277 -143.3999 130.9417 28.3256 26.399 -76.2171 58.5513 167.2843 -41.9848 66.7482 -113.8693 -12.7809 -7.9906 93.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 664.3225846693 21 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= 286 RedAO= T EigKep= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00215 0.00347 0.00432 0.00445 0.00641 0.00716 0.00931 0.01445 0.01594 0.01899 0.02341 0.02665 0.02759 0.03133 0.03471 0.04519 0.04883 0.05597 0.05730 0.06078 0.06259 0.06852 0.06902 0.07149 0.07413 0.07707 0.08163 0.08320 0.09420 0.09581 0.10181 0.11042 0.11814 0.12189 0.12406 0.14314 0.22283 0.23309 0.25351 0.29539 0.30420 0.40111 0.42862 0.43034 0.47920 0.48761 0.49957 0.50345 0.50872 0.52343 0.53895 0.54883 0.55111 0.55254 0.56160 0.93197 -1.00823619e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.70652 2.72401 2.69091 2.70284 1.85089 3.29409 3.46311 3.46448 1.85554 3.52791 1.85264 1.86839 1.82397 1.86207 1.83542 1.84899 3.39088 3.50323 1.83699 1.84581 1.82306 1.88050 1.87501 1.91467 1.86345 1.95485 1.97126 1.95351 2.14502 1.75086 1.83592 1.62422 1.83262 1.63203 1.66315 1.79015 1.70089 1.70597 1.79144 1.73974 1.79452 1.69970 1.64400 1.85597 2.18165 3.13281 2.99051 2.90278 2.97590 3.01012 2.83317 3.35517 3.03173 3.08339 3.14006 3.22895 3.22077 2.66264 0.57934 0.57530 -1.50800 -1.52949 2.67039 0.13885 -1.70020 2.38021 0.54116 -0.01740 -2.27984 -2.15035 1.87040 1.14858 -0.66258 -0.68692 -2.49808 1.94956 0.23645 0.15930 -1.55382 1.34686 -3.01917 -0.28405 1.63311 -2.03936 -0.32201 -0.23701 1.48033 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00018 0.00004 -0.00002 0.00001 -0.00042 0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00006 -0.00020 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00013 0.00005 -0.00023 -0.00011 -0.00001 -0.00007 0.00050 -0.00001 -0.00016 -0.00001 0.00002 -0.00037 0.00002 0.00015 0.00007 0.00009 0.00013 -0.00014 0.00017 0.00000 -0.00029 0.00002 0.00002 -0.00010 -0.00010 -0.00023 0.00008 -0.00001 0.00008 -0.00014 -0.00035 -0.00014 -0.00036 -0.00013 -0.00035 -0.00025 -0.00019 -0.00003 0.00003 0.00041 0.00018 0.00032 0.00009 0.00037 0.00036 0.00065 0.00064 0.00015 0.00019 0.00016 0.00020 -0.00013 0.00011 -0.00009 0.00015 -0.00031 -0.00018 -0.00031 -0.00018 0.00010 -0.00008 -0.00008 0.00011 0.00003 0.00012 -0.00022 0.00010 0.00001 -0.00014 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00004 0.00001 0.00000 -0.00015 -0.00008 0.00006 -0.00022 -0.00020 -0.00000 -0.00014 0.00019 0.00003 -0.00026 0.00009 -0.00004 -0.00023 0.00000 0.00011 -0.00005 -0.00005 0.00007 0.00035 0.00021 -0.00004 0.00007 0.00018 -0.00030 -0.00002 -0.00005 0.00037 -0.00005 -0.00024 0.00054 -0.00007 0.00006 -0.00003 0.00009 -0.00010 0.00003 -0.00025 -0.00019 -0.00033 -0.00027 -0.00028 -0.00032 -0.00010 -0.00014 -0.00017 -0.00018 0.00008 0.00007 -0.00018 -0.00026 -0.00020 -0.00027 0.00012 0.00001 0.00027 0.00016 0.00004 0.00014 -0.00001 0.00009 0.00008 -0.00009 -0.00010 0.00016 0.00002 0.00030 -0.00017 0.00008 0.00002 -0.00055 0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00029 0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00007 0.00005 -0.00000 -0.00002 -0.00012 0.00005 0.00011 -0.00045 -0.00031 -0.00001 -0.00020 0.00069 0.00001 -0.00042 0.00008 -0.00003 -0.00060 0.00003 0.00025 0.00002 0.00004 0.00020 0.00021 0.00038 -0.00004 -0.00022 0.00020 -0.00028 -0.00012 -0.00015 0.00014 0.00003 -0.00025 0.00062 -0.00021 -0.00029 -0.00018 -0.00026 -0.00023 -0.00032 -0.00050 -0.00037 -0.00036 -0.00024 0.00013 -0.00015 0.00022 -0.00006 0.00020 0.00018 0.00073 0.00071 -0.00003 -0.00007 -0.00003 -0.00007 -0.00001 0.00012 0.00018 0.00031 -0.00026 -0.00004 -0.00032 -0.00010 2.70660 2.72392 2.69080 2.70300 1.85091 3.29439 3.46294 3.46456 1.85556 3.52736 1.85268 1.86834 1.82398 1.86210 1.83541 1.84898 3.39085 3.50293 1.83700 1.84584 1.82306 1.88052 1.87503 1.91460 1.86351 1.95485 1.97124 1.95339 2.14507 1.75096 1.83547 1.62390 1.83261 1.63183 1.66384 1.79016 1.70047 1.70604 1.79142 1.73914 1.79454 1.69995 1.64401 1.85602 2.18185 3.13302 2.99089 2.90274 2.97569 3.01032 2.83289 3.35505 3.03158 3.08353 3.14009 3.22869 3.22139 2.66244 0.57905 0.57512 -1.50826 -1.52973 2.67007 0.13835 -1.70057 2.37984 0.54092 -0.01727 -2.27999 -2.15013 1.87034 1.14878 -0.66240 -0.68619 -2.49738 1.94954 0.23638 0.15926 -1.55389 1.34685 -3.01905 -0.28387 1.63342 -2.03962 -0.32206 -0.23733 1.48023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.001468 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.034177e-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 1 1 1 1 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.4322 1.4415 1.424 1.4303 0.9794 1.7432 1.8326 1.8333 0.9819 1.8669 0.9804 0.9887 0.9652 0.9854 0.9713 0.9784 1.7944 1.8538 0.9721 0.9768 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 11 8 8 13 7 7 8 7 7 14 9 9 15 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 11 14 14 13 15 15 8 17 17 14 19 19 15 21 21 107.7447 107.43 109.7025 106.7681 112.0046 112.9446 111.9276 122.9005 100.3166 105.1907 93.0608 105.0014 93.5086 95.2912 102.568 97.4538 97.7447 102.6422 99.6797 102.8182 97.3854 94.194 106.3394 124.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 16 12 5 10 12 5 16 12 5 10 6 7 8 9 14 15 6 7 8 9 14 10 18 16 20 18 20 10 18 16 20 18 3 4 1 7 2 1 3 4 1 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.4966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3439 166.317 170.5067 172.4674 162.3286 192.237 173.7052 176.665 179.9122 185.0049 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 2 2 3 3 4 4 1 1 9 9 1 1 6 6 6 6 11 11 13 13 15 15 8 8 13 13 8 8 17 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 5 5 5 5 5 5 10 10 10 10 20 20 20 20 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 6 9 6 9 6 9 11 14 11 14 15 21 15 21 7 19 7 19 7 17 7 17 9 21 9 21 14 19 14 152.5582 33.1938 32.9622 -86.4022 -87.6335 153.0021 7.9554 -97.4143 136.3759 31.0062 -0.9971 -130.6252 -123.206 107.1658 65.8088 -37.9632 -39.3577 -143.1297 111.7018 13.5475 9.127 -89.0273 77.1692 -172.9859 -16.2746 93.5702 -116.8465 -18.45 -13.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215670404 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8533;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3235,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9649,1.8803;2.2411,-.8668,-1.7209;1.4786,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; 0.000000 1.405149 0.000000 1.428384 2.301001 0.000000 1.411036 2.278667 2.276382 0.000000 1.435878 2.317881 2.372203 2.364674 0.000000 2.019661 3.156045 2.476558 2.771563 0.978546 0.000000 4.206366 4.774485 3.681362 5.439241 3.640912 3.249109 0.000000 3.696818 3.643538 3.189356 5.071591 3.688235 3.830336 2.165743 0.000000 2.822748 3.022332 3.526158 3.978873 1.726001 2.150683 3.174919 3.175602 0.000000 3.559127 4.793279 3.381895 4.130449 2.780162 1.809151 2.991350 4.427079 3.484316 0.000000 3.444402 4.731327 2.935194 3.933671 3.057563 2.167635 3.125686 4.365486 3.993382 0.962570 0.000000 4.068388 3.475307 4.126792 5.436789 3.961897 4.444527 3.489596 1.782653 2.964736 5.497090 5.632564 0.000000 3.585257 2.745747 3.752138 4.872617 3.753399 4.383247 4.030009 2.172972 3.078134 5.646484 5.705109 0.962477 0.000000 3.838125 4.897589 3.561012 4.678547 2.988780 2.135606 2.113848 3.825096 3.218295 0.983538 1.533186 4.946796 5.244167 0.000000 3.812221 3.385971 4.092993 5.173605 3.386894 3.860328 3.224838 2.107283 2.109942 4.961987 5.246892 0.983638 1.531881 4.422072 0.000000 3.754875 4.013252 2.939416 5.040680 3.785722 3.703886 1.740372 0.981396 3.580596 3.949003 3.745673 2.759600 3.074464 3.349861 2.972597 0.000000 2.937554 3.364858 1.987798 4.149470 3.171762 3.098345 2.138746 1.530635 3.394053 3.491705 3.167782 3.089785 3.139898 3.113860 3.215582 0.966165 0.000000 4.659972 5.341781 4.304760 5.807872 3.829438 3.296931 0.985389 3.067292 3.268654 2.736912 3.114818 4.150095 4.734611 1.758290 3.696971 2.722992 3.027284 0.000000 4.569862 5.115962 4.497475 5.757537 3.559203 3.181101 1.533147 3.118075 2.633836 3.030429 3.590095 3.783424 4.403101 2.145348 3.155743 3.069801 3.366034 0.963080 0.000000 3.737410 3.733609 4.339028 4.935298 2.710242 3.056592 3.267377 3.240344 0.984833 4.145707 4.710453 2.716197 3.066436 3.696279 1.740569 3.785583 3.841918 3.293627 2.484338 0.000000 4.151051 3.980205 4.977855 5.215456 3.125158 3.611693 4.227126 4.070462 1.545781 4.847441 5.461144 3.222646 3.451118 4.500187 2.270083 4.687447 4.700949 4.202064 3.344385 0.962088 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7363,-.0977,-.0092;-1.7961,-1.5013,.0161;-1.2978,.3162,-1.3041;-3.0478,.3981,.1494;-.8517,.3593,1.0254;-.5064,1.2571,.8457;2.3021,.8313,-.7316;1.557,-1.1049,-1.3531;.5612,-.4545,1.5913;.3139,2.7899,.3452;-.0627,2.8661,-.5374;1.5064,-2.5381,-.2942;.5866,-2.8003,-.4015;1.1925,2.3746,.1932;1.5077,-2.0223,.5433;1.5328,-.2585,-1.8493;.6132,.0265,-1.7681;2.6625,1.44,-.0456;2.6545,.9099,.7584;1.3863,-.9102,1.8768;1.1507,-1.3703,2.6883; 0.9382400 0.6879686 0.5549728 -24.63063 -24.62713 -24.62386 -19.12086 -19.11985 -19.11920 -19.11884 -19.11714 -19.09307 -6.83241 -1.18478 -1.14077 -1.13661 -1.02315 -1.01605 -1.01051 -1.00204 -0.99576 -0.97838 -0.55800 -0.53446 -0.52851 -0.52717 -0.52572 -0.52294 -0.51074 -0.48705 -0.48209 -0.42729 -0.42022 -0.41011 -0.40700 -0.40078 -0.39736 -0.39544 -0.39112 -0.37196 -0.37088 -0.35490 -0.34189 -0.32192 -0.31993 -0.31938 -0.31683 -0.31415 -0.30042 -0.00101 0.02634 0.02902 0.03497 0.07164 0.08242 0.08611 0.09716 0.11064 0.13429 0.13705 0.14167 0.14949 0.15582 0.15888 0.16642 0.17378 0.17642 0.18826 0.19780 0.21057 0.21588 0.22412 0.22799 0.23223 0.23588 0.24502 0.25077 0.25882 0.26029 0.27000 0.27414 0.27757 0.27818 0.28835 0.29377 0.29580 0.30701 0.31660 0.32759 0.33691 0.34234 0.35237 0.36670 0.38208 0.39625 0.41685 0.42049 0.43821 0.44522 0.46884 0.49269 0.49482 0.52010 0.52679 0.53177 0.53763 0.54180 0.54924 0.55851 0.57397 0.58013 0.60906 0.61729 0.64047 0.65172 0.66910 0.68312 0.70556 0.78279 0.91560 0.95299 0.97815 0.98104 0.98877 0.99822 1.01029 1.01202 1.02629 1.04849 1.06067 1.06883 1.08138 1.08842 1.09489 1.11063 1.12254 1.13425 1.18511 1.21129 1.23129 1.26867 1.27572 1.28903 1.29941 1.31293 1.32552 1.34272 1.35092 1.35996 1.37038 1.37622 1.38216 1.39457 1.39743 1.40549 1.41283 1.42623 1.44394 1.45266 1.46274 1.47680 1.49029 1.50362 1.51258 1.52154 1.54464 1.58257 1.59568 1.62807 1.64017 1.65877 1.67044 1.68504 1.72209 1.75538 1.76898 1.78359 1.80099 1.83623 1.99338 2.01531 2.03372 2.05211 2.06183 2.08693 2.10744 2.18668 2.26064 2.28733 2.31002 2.33945 2.34546 2.37526 2.42826 2.46652 2.49977 2.62279 2.64185 2.67227 2.68649 2.72026 2.74243 2.75704 2.77590 2.78936 2.81717 2.82984 3.08247 3.08632 3.09835 3.10861 3.12382 3.12684 3.13674 3.13801 3.15371 3.17684 3.19302 3.20919 3.24010 3.32365 3.33276 3.33547 3.35779 3.37220 3.55713 3.69445 3.72830 3.73377 3.74504 3.75748 3.79423 3.81283 3.82059 3.82737 3.84743 3.86517 3.88557 3.89623 3.90645 3.91382 3.92769 3.94672 3.95875 3.97362 3.98343 4.12303 4.24035 4.26488 4.38093 4.66108 4.67206 5.00783 5.01651 5.02854 5.04099 5.07560 5.12576 5.33095 5.38826 5.39882 5.42587 5.44845 5.46407 5.65692 5.67471 5.67924 5.69028 5.70332 5.71833 6.31385 6.32475 6.33944 6.39528 6.42844 6.45639 6.46294 6.59242 6.61448 14.59367 49.89673 49.90736 49.91917 49.93751 49.95884 49.98825 66.84483 66.85321 66.85805 1-A. 2.9777 -1.4167 2.2228 3.9768 -102.1309 -77.2945 -66.8982 -1.2432 7.9149 -9.4162 -20.0230 4.8133 15.2097 -1.2432 7.9149 -9.4162 7.1296 -18.5335 32.8335 -29.4675 -5.0488 12.4697 -4.2254 -11.4259 -10.5409 -3.9789 -1522.1869 -1019.8712 -445.8833 -22.1917 48.2866 10.7006 -74.2791 54.1647 -53.1132 -441.4909 -307.4987 -196.0557 -2.1572 20.5306 0.7157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; 0.000000 1.432227 0.000000 1.441485 2.321120 0.000000 1.423966 2.302335 2.299982 0.000000 1.430282 2.340561 2.380876 2.379358 0.000000 2.012785 3.164109 2.455927 2.823939 0.979447 0.000000 4.080317 4.517498 3.523558 5.390691 3.646203 3.310497 0.000000 3.588471 3.372452 3.050715 4.943776 3.792605 3.964697 2.188272 0.000000 2.791565 2.972685 3.491847 3.984949 1.743158 2.146961 3.092842 3.329241 0.000000 3.623998 4.824838 3.433365 4.321569 2.798550 1.832600 3.086584 4.582864 3.381733 0.000000 3.681686 4.957657 3.170759 4.257167 3.212705 2.284081 3.293987 4.647651 4.038616 0.965205 0.000000 3.679091 2.861451 3.834838 4.988282 3.791275 4.344057 3.493360 1.866892 2.941966 5.470951 5.760967 0.000000 2.914088 1.928582 3.221292 4.134563 3.272147 3.944917 3.799681 2.156518 2.836729 5.289725 5.520977 0.971262 0.000000 3.784023 4.784554 3.486391 4.744958 2.950485 2.126548 2.185502 3.927358 3.060565 0.985366 1.547555 4.903875 4.880328 0.000000 3.628745 3.039633 3.951278 4.978977 3.367106 3.876804 3.154527 2.186216 2.163865 4.963463 5.397574 0.978445 1.521276 4.373477 0.000000 3.695079 3.810891 2.821973 4.975570 3.923410 3.875804 1.833322 0.980374 3.728343 4.165318 4.072084 2.827893 2.986572 3.518388 3.042012 0.000000 2.889542 3.213542 1.868843 4.087129 3.299659 3.247875 2.187774 1.524222 3.524609 3.696427 3.506957 3.059397 2.907157 3.250666 3.254604 0.972091 0.000000 4.449618 4.991912 4.100841 5.710800 3.705472 3.254986 0.981907 3.049805 2.985772 2.771825 3.206990 4.044789 4.369654 1.794374 3.491188 2.804480 3.058469 0.000000 4.178101 4.569544 4.138270 5.475934 3.280512 3.023274 1.530937 3.021146 2.195481 3.008624 3.623194 3.546965 3.887783 2.150449 2.826148 3.077124 3.287975 0.976762 0.000000 3.687622 3.669821 4.239488 4.938463 2.723211 3.019380 3.024945 3.329413 0.988707 3.934194 4.635209 2.799919 3.012410 3.411697 1.853828 3.830990 3.876517 2.825036 1.884867 0.000000 4.294247 4.228035 5.035665 5.410961 3.209313 3.551177 3.913853 4.260139 1.563618 4.484619 5.278859 3.491023 3.684581 4.055137 2.533561 4.793733 4.824801 3.574234 2.603536 0.964721 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6529,.0995,.0514;-1.7401,-1.3204,.2171;-1.1942,.3579,-1.2905;-2.9747,.6215,.1415;-.7693,.6463,1.0343;-.3469,1.4745,.7262;2.3075,.3466,-.8991;1.2272,-1.4957,-1.376;.6248,-.2103,1.6354;.7517,2.81,.1197;.4136,3.0378,-.7552;.7803,-2.6598,.0134;-.1556,-2.4002,.0098;1.4993,2.1906,-.0491;1.1538,-2.1001,.7238;1.3105,-.737,-1.9913;.4581,-.282,-1.8845;2.7206,.8835,-.1883;2.4755,.3958,.6218;1.4857,-.6537,1.8348;1.5519,-.6982,2.7962; 0.9466559 0.7248653 0.5896081 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 1.17152895e+00 -5.57374816e-01 8.74513283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003757014 -0.002057373 0.006479309 0.004398169 -0.005195133 -0.008271764 0.004863565 0.007918534 -0.000924079 -0.011295538 0.000059771 0.000700169 0.001660579 -0.001577550 0.002539035 -0.000868822 0.000740108 -0.000168552 0.000455644 0.000197649 -0.001737285 0.001066537 -0.001745110 -0.000849060 -0.003732307 0.001629987 -0.000842332 -0.001186634 -0.001014939 0.001775257 -0.002028539 0.002648320 -0.000977737 0.002876627 0.001170916 -0.000746473 -0.002680873 -0.000544627 -0.002881799 0.001924033 -0.000425871 0.000389857 -0.000373396 -0.000976280 0.002081911 0.001937136 0.002858628 0.000363661 -0.005349607 -0.000108453 -0.000637190 0.000427089 0.002374473 0.002070665 0.000563309 -0.004256431 0.000009633 0.003660649 0.001464094 0.001386078 -0.000074636 -0.003160713 0.000240694 0.011295538 0.003031974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.147975017002 -783.147975389982 -0.000000372979 -783.147975388251 0.000000001731 -783.147975395437 -0.000000007185 -783.147975395508 -0.000000000071 -783.147975395536 -0.000000000028 -783.147975396 6 7.806498221049e+02 -3.218643702183e+03 9.820277112588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT12723.100S Wed Jun 28 09:01:34 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 B F F F O H H H H O H O H H H O H O H O H 1.035236 -0.494086 -0.515963 -0.471724 -0.957859 0.431688 0.385439 0.396383 0.440404 -0.743749 0.310575 -0.722261 0.307147 0.421516 0.418596 -0.721509 0.316958 -0.703753 0.312001 -0.778442 0.333402 -1.00000 -24.63579 -24.63575 -24.62743 -19.12521 -19.12054 -19.11723 -19.11584 -19.11257 -19.09913 -6.84268 -1.18573 -1.14486 -1.13871 -1.02099 -1.01130 -1.00895 -1.00097 -0.99239 -0.98344 -0.56366 -0.53964 -0.52949 -0.52637 -0.52123 -0.51591 -0.50846 -0.48796 -0.48569 -0.43038 -0.42074 -0.41743 -0.40619 -0.40355 -0.39746 -0.39507 -0.38679 -0.37633 -0.37093 -0.35931 -0.34679 -0.32437 -0.31981 -0.31756 -0.31523 -0.31185 -0.30552 0.00050 0.02896 0.02948 0.03564 0.07652 0.08359 0.08678 0.09916 0.11482 0.13375 0.13876 0.14749 0.15267 0.15501 0.16077 0.16842 0.17183 0.18576 0.18883 0.19937 0.21266 0.21854 0.22154 0.23109 0.23447 0.24239 0.24879 0.25318 0.25670 0.26139 0.26557 0.26963 0.27739 0.27824 0.28281 0.28798 0.29775 0.30814 0.30945 0.31325 0.33258 0.33603 0.34345 0.35953 0.37900 0.40903 0.41797 0.43508 0.44184 0.46676 0.47185 0.48719 0.51440 0.52218 0.52811 0.53459 0.54044 0.54315 0.55741 0.57203 0.58179 0.58294 0.59395 0.61329 0.64766 0.65392 0.66011 0.67096 0.69742 0.77108 0.94012 0.94639 0.96765 0.98159 0.99542 1.00192 1.01681 1.02734 1.03082 1.04326 1.05171 1.06403 1.07429 1.08508 1.09413 1.10023 1.10934 1.13471 1.18540 1.20340 1.25940 1.26850 1.27612 1.29236 1.30277 1.30836 1.31776 1.33193 1.34237 1.36310 1.37342 1.37937 1.38635 1.40003 1.40306 1.41251 1.41932 1.42809 1.43855 1.44395 1.46707 1.46987 1.48394 1.49427 1.50470 1.51927 1.53723 1.56703 1.58081 1.59494 1.61888 1.65250 1.67901 1.70524 1.71592 1.74669 1.78144 1.79222 1.80586 1.85335 1.97158 2.03724 2.04813 2.05703 2.06818 2.19119 2.22126 2.22699 2.26496 2.27293 2.30776 2.31182 2.32969 2.37656 2.40396 2.43674 2.48692 2.53549 2.62428 2.65236 2.68252 2.71031 2.72985 2.74742 2.76414 2.78553 2.80091 2.82218 3.08106 3.08465 3.10494 3.11217 3.11835 3.13290 3.14504 3.14822 3.15557 3.17615 3.18295 3.22211 3.22943 3.31810 3.32470 3.34811 3.36948 3.39818 3.54903 3.67685 3.72672 3.72860 3.73940 3.76924 3.79625 3.81349 3.81783 3.83747 3.84594 3.86341 3.87890 3.88657 3.91210 3.92187 3.93266 3.94247 3.95390 3.96045 3.97428 4.10474 4.21333 4.23125 4.35816 4.65320 4.66038 5.01895 5.03170 5.03749 5.04524 5.06397 5.12634 5.31365 5.37772 5.39763 5.42525 5.44175 5.50876 5.63936 5.66258 5.66926 5.70137 5.70662 5.72200 6.31411 6.32873 6.34575 6.38708 6.44306 6.45686 6.47623 6.60741 6.63930 14.56011 49.89476 49.90919 49.92027 49.92886 49.95116 49.98325 66.83781 66.85185 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.040264 -0.514861 -0.511477 -0.457107 -0.926049 0.429973 0.373776 0.355604 0.420946 -0.733605 0.311218 -0.692289 0.317316 0.408951 0.369288 -0.707887 0.318712 -0.740293 0.353281 -0.761855 0.346094 -1.00000 1.13185234e+00 2.66636615e-01 1.07649897e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8769 0.6777 2.7362 4.0277 -98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939 -16.6925 -0.4886 17.1811 -0.2538 8.9246 -9.3939 1.2650 21.2318 45.8564 -23.2800 -19.3065 12.6637 4.5482 1.6627 -17.4763 -8.0208 -1437.6910 -1053.9931 -437.0326 -25.9266 47.4793 0.8471 -66.8479 84.7559 -53.5567 -376.5125 -270.7463 -212.8024 -8.3612 2.7873 8.8104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1479754 4.118E-9 1.615E-5 -10.8688995,13.9440811,-3.0751816,-8.4042559,-1.7957052,-4.0779633 C01 [X(B1F3H11O6)] 0.7551663 -0.7500001 1.1739925 -0.000040917 0.000048864 0.000017997 0.000015108 -0.000010832 -0.000016564 -0.000005950 -0.000013576 0.000009916 0.000019767 0.000000226 0.000013124 0.000008568 -0.000044652 0.000011921 0.000003658 0.000033348 0.000003710 -0.000003871 -0.000004330 -0.000004650 -0.000008839 -0.000011559 0.000009480 0.000017860 -0.000007887 -0.000003743 0.000013779 -0.000006030 0.000024070 0.000002648 -0.000019289 -0.000001344 -0.000030465 0.000011334 0.000005063 0.000002239 0.000013770 0.000001274 -0.000002667 -0.000007157 -0.000005380 -0.000000052 -0.000010083 -0.000012626 -0.000005423 0.000029980 -0.000008906 -0.000014152 -0.000002209 -0.000003959 0.000007892 -0.000029469 -0.000003949 0.000014350 0.000008070 -0.000002841 0.000008336 0.000022526 -0.000022292 -0.000001868 -0.000001045 -0.000010304 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization acidity/ CONF35 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; Optimization acidity/ CONF35 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF35/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 1 1 1 1 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.4322 1.4415 1.424 1.4303 0.9794 1.7432 1.8326 1.8333 0.9819 1.8669 0.9804 0.9887 0.9652 0.9854 0.9713 0.9784 1.7944 1.8538 0.9721 0.9768 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 6 6 11 8 8 13 7 7 8 7 7 14 9 9 15 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 11 14 14 13 15 15 8 17 17 14 19 19 15 21 21 107.7447 107.43 109.7025 106.7681 112.0046 112.9446 111.9276 122.9005 100.3166 105.1907 93.0608 105.0014 93.5086 95.2912 102.568 97.4538 97.7447 102.6422 99.6797 102.8182 97.3854 94.194 106.3394 124.9994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 16 12 5 10 12 5 16 12 5 10 12 6 7 8 9 14 15 6 7 8 9 14 15 10 18 16 20 18 20 10 18 16 20 18 20 3 4 1 7 2 1 3 4 1 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3439 166.317 170.5067 172.4674 162.3286 192.237 173.7052 176.665 179.9122 185.0049 184.5366 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 2 2 3 3 4 4 1 1 9 9 1 1 6 6 6 6 11 11 13 13 15 15 8 8 13 13 8 8 17 17 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 5 5 5 5 5 5 10 10 10 10 20 20 20 20 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 18 6 9 6 9 6 9 11 14 11 14 15 21 15 21 7 19 7 19 7 17 7 17 9 21 9 21 14 19 14 19 152.5582 33.1938 32.9622 -86.4022 -87.6335 153.0021 7.9554 -97.4143 136.3759 31.0062 -0.9971 -130.6252 -123.206 107.1658 65.8088 -37.9632 -39.3577 -143.1297 111.7018 13.5475 9.127 -89.0273 77.1692 -172.9859 -16.2746 93.5702 -116.8465 -18.45 -13.5798 84.8167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00156 0.00227 0.00294 0.00398 0.00445 0.00486 0.00572 0.00696 0.00870 0.00902 0.00998 0.01137 0.01188 0.01323 0.01377 0.01440 0.01622 0.01810 0.01869 0.01911 0.01939 0.02057 0.02283 0.02600 0.02949 0.03702 0.04509 0.05654 0.06194 0.06236 0.07038 0.07669 0.08431 0.08788 0.09372 0.09832 0.16527 0.18208 0.20299 0.21672 0.25617 0.26626 0.34740 0.39106 0.42760 0.44132 0.45576 0.45998 0.46236 0.47394 0.48559 0.49019 0.49696 0.52619 0.52840 0.75751 Angle between quadratic step and forces= 73.26 degrees. 1 2 3 0.00106978 0.00000136 0.00000000 0.00000145 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.70652 2.72401 2.69091 2.70284 1.85089 3.29409 3.46311 3.46448 1.85554 3.52791 1.85264 1.86839 1.82397 1.86207 1.83542 1.84899 3.39088 3.50323 1.83699 1.84581 1.82306 1.88050 1.87501 1.91467 1.86345 1.95485 1.97126 1.95351 2.14502 1.75086 1.83592 1.62422 1.83262 1.63203 1.66315 1.79015 1.70089 1.70597 1.79144 1.73974 1.79452 1.69970 1.64400 1.85597 2.18165 3.13281 2.99051 2.90278 2.97590 3.01012 2.83317 3.35517 3.03173 3.08339 3.14006 3.22895 3.22077 2.66264 0.57934 0.57530 -1.50800 -1.52949 2.67039 0.13885 -1.70020 2.38021 0.54116 -0.01740 -2.27984 -2.15035 1.87040 1.14858 -0.66258 -0.68692 -2.49808 1.94956 0.23645 0.15930 -1.55382 1.34686 -3.01917 -0.28405 1.63311 -2.03936 -0.32201 -0.23701 1.48033 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00013 -0.00017 0.00008 0.00005 0.00032 -0.00003 0.00045 -0.00001 -0.00070 0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00021 -0.00061 0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00007 0.00008 0.00002 0.00005 -0.00028 0.00012 -0.00009 -0.00307 -0.00060 -0.00010 -0.00044 0.00100 0.00003 -0.00137 0.00038 -0.00007 -0.00092 0.00009 0.00050 -0.00017 -0.00012 0.00072 -0.00005 0.00022 0.00030 0.00020 0.00033 -0.00086 -0.00049 0.00007 0.00096 -0.00011 -0.00049 0.00099 -0.00073 -0.00043 -0.00065 -0.00035 -0.00081 -0.00051 -0.00137 -0.00092 -0.00129 -0.00083 -0.00005 -0.00073 0.00028 -0.00039 0.00073 0.00063 0.00411 0.00401 -0.00019 -0.00051 -0.00021 -0.00053 -0.00025 -0.00048 0.00017 -0.00006 -0.00024 0.00018 -0.00043 -0.00000 0.00024 -0.00013 -0.00017 0.00008 0.00005 0.00032 -0.00003 0.00045 -0.00001 -0.00070 0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00021 -0.00061 0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00007 0.00008 0.00002 0.00005 -0.00028 0.00012 -0.00009 -0.00307 -0.00060 -0.00010 -0.00044 0.00100 0.00003 -0.00137 0.00038 -0.00007 -0.00092 0.00009 0.00050 -0.00017 -0.00012 0.00072 -0.00005 0.00022 0.00030 0.00020 0.00033 -0.00086 -0.00049 0.00007 0.00096 -0.00011 -0.00049 0.00099 -0.00073 -0.00043 -0.00065 -0.00035 -0.00081 -0.00051 -0.00137 -0.00092 -0.00128 -0.00083 -0.00005 -0.00073 0.00028 -0.00039 0.00073 0.00063 0.00411 0.00401 -0.00019 -0.00051 -0.00021 -0.00053 -0.00025 -0.00048 0.00017 -0.00006 -0.00024 0.00018 -0.00043 -0.00000 2.70676 2.72388 2.69074 2.70292 1.85094 3.29441 3.46309 3.46493 1.85552 3.52722 1.85270 1.86835 1.82398 1.86205 1.83542 1.84898 3.39108 3.50262 1.83700 1.84580 1.82307 1.88046 1.87496 1.91460 1.86353 1.95487 1.97130 1.95322 2.14514 1.75077 1.83285 1.62361 1.83252 1.63160 1.66414 1.79018 1.69952 1.70635 1.79137 1.73882 1.79460 1.70019 1.64383 1.85585 2.18237 3.13275 2.99074 2.90308 2.97611 3.01045 2.83231 3.35468 3.03180 3.08435 3.13995 3.22846 3.22176 2.66191 0.57891 0.57465 -1.50836 -1.53030 2.66988 0.13748 -1.70112 2.37892 0.54033 -0.01745 -2.28057 -2.15007 1.87000 1.14931 -0.66196 -0.68281 -2.49408 1.94937 0.23593 0.15909 -1.55435 1.34661 -3.01966 -0.28387 1.63305 -2.03959 -0.32183 -0.23744 1.48033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.007280 0.001070 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.411792e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8321652051 21 21 21 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) -0.0224800287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432227 0.000000 1.441485 2.321120 0.000000 1.423966 2.302335 2.299982 0.000000 1.430282 2.340561 2.380876 2.379358 0.000000 2.012785 3.164109 2.455927 2.823939 0.979447 0.000000 4.080317 4.517498 3.523558 5.390691 3.646203 3.310497 0.000000 3.588471 3.372452 3.050715 4.943776 3.792605 3.964697 2.188272 0.000000 2.791565 2.972685 3.491847 3.984949 1.743158 2.146961 3.092842 3.329241 0.000000 3.623998 4.824838 3.433365 4.321569 2.798550 1.832600 3.086584 4.582864 3.381733 0.000000 3.681686 4.957657 3.170759 4.257167 3.212705 2.284081 3.293987 4.647651 4.038616 0.965205 0.000000 3.679091 2.861451 3.834838 4.988282 3.791275 4.344057 3.493360 1.866892 2.941966 5.470951 5.760967 0.000000 2.914088 1.928582 3.221292 4.134563 3.272147 3.944917 3.799681 2.156518 2.836729 5.289725 5.520977 0.971262 0.000000 3.784023 4.784554 3.486391 4.744958 2.950485 2.126548 2.185502 3.927358 3.060565 0.985366 1.547555 4.903875 4.880328 0.000000 3.628745 3.039633 3.951278 4.978977 3.367106 3.876804 3.154527 2.186216 2.163865 4.963463 5.397574 0.978445 1.521276 4.373477 0.000000 3.695079 3.810891 2.821973 4.975570 3.923410 3.875804 1.833322 0.980374 3.728343 4.165318 4.072084 2.827893 2.986572 3.518388 3.042012 0.000000 2.889542 3.213542 1.868843 4.087129 3.299659 3.247875 2.187774 1.524222 3.524609 3.696427 3.506957 3.059397 2.907157 3.250666 3.254604 0.972091 0.000000 4.449618 4.991912 4.100841 5.710800 3.705472 3.254986 0.981907 3.049805 2.985772 2.771825 3.206990 4.044789 4.369654 1.794374 3.491188 2.804480 3.058469 0.000000 4.178101 4.569544 4.138270 5.475934 3.280512 3.023274 1.530937 3.021146 2.195481 3.008624 3.623194 3.546965 3.887783 2.150449 2.826148 3.077124 3.287975 0.976762 0.000000 3.687622 3.669821 4.239488 4.938463 2.723211 3.019380 3.024945 3.329413 0.988707 3.934194 4.635209 2.799919 3.012410 3.411697 1.853828 3.830990 3.876517 2.825036 1.884867 0.000000 4.294247 4.228035 5.035665 5.410961 3.209313 3.551177 3.913853 4.260139 1.563618 4.484619 5.278859 3.491023 3.684581 4.055137 2.533561 4.793733 4.824801 3.574234 2.603536 0.964721 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6529,.0995,.0514;-1.7401,-1.3204,.2171;-1.1942,.3579,-1.2905;-2.9747,.6215,.1415;-.7693,.6463,1.0343;-.3469,1.4745,.7262;2.3075,.3466,-.8991;1.2272,-1.4957,-1.376;.6248,-.2103,1.6354;.7517,2.81,.1197;.4136,3.0378,-.7552;.7803,-2.6598,.0134;-.1556,-2.4002,.0098;1.4993,2.1906,-.0491;1.1538,-2.1001,.7238;1.3105,-.737,-1.9913;.4581,-.282,-1.8845;2.7206,.8835,-.1883;2.4755,.3958,.6218;1.4857,-.6537,1.8348;1.5519,-.6982,2.7962; 0.9466559 0.7248653 0.5896081 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975395529 -783.147975396 1 7.806498202548e+02 -3.218643692405e+03 9.820277033309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.29D+01 1.22D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.64D+00 1.61D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.67D-02 2.91D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.17D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.24D-07 4.95D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.28D-10 2.98D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 5.62D-13 1.29D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 7.39D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.803 -0.423 86.601 0.893 -1.322 83.975 80.505 -0.957 80.457 1.280 -1.758 79.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3500.100S Wed Jun 28 09:08:53 2023 -24.63579 -24.63575 -24.62743 -19.12521 -19.12054 -19.11723 -19.11584 -19.11257 -19.09913 -6.84268 -1.18573 -1.14486 -1.13871 -1.02099 -1.01130 -1.00895 -1.00097 -0.99239 -0.98344 -0.56366 -0.53964 -0.52949 -0.52637 -0.52123 -0.51591 -0.50846 -0.48796 -0.48569 -0.43038 -0.42074 -0.41743 -0.40619 -0.40355 -0.39746 -0.39507 -0.38679 -0.37633 -0.37093 -0.35931 -0.34679 -0.32437 -0.31981 -0.31756 -0.31523 -0.31185 -0.30552 0.00050 0.02896 0.02948 0.03564 0.07652 0.08359 0.08678 0.09916 0.11482 0.13375 0.13876 0.14749 0.15267 0.15501 0.16077 0.16842 0.17183 0.18576 0.18883 0.19937 0.21266 0.21854 0.22154 0.23109 0.23447 0.24239 0.24879 0.25318 0.25670 0.26139 0.26557 0.26963 0.27739 0.27824 0.28281 0.28798 0.29775 0.30814 0.30945 0.31325 0.33258 0.33603 0.34345 0.35953 0.37900 0.40903 0.41797 0.43508 0.44184 0.46676 0.47185 0.48719 0.51440 0.52218 0.52811 0.53459 0.54044 0.54315 0.55741 0.57203 0.58179 0.58294 0.59395 0.61329 0.64766 0.65392 0.66011 0.67096 0.69742 0.77108 0.94012 0.94639 0.96765 0.98159 0.99542 1.00192 1.01681 1.02734 1.03082 1.04326 1.05171 1.06403 1.07429 1.08508 1.09413 1.10023 1.10934 1.13471 1.18540 1.20340 1.25940 1.26850 1.27612 1.29236 1.30277 1.30836 1.31776 1.33193 1.34237 1.36310 1.37342 1.37937 1.38635 1.40003 1.40306 1.41251 1.41932 1.42809 1.43855 1.44395 1.46707 1.46987 1.48394 1.49427 1.50470 1.51927 1.53723 1.56703 1.58081 1.59494 1.61888 1.65250 1.67901 1.70524 1.71592 1.74669 1.78144 1.79222 1.80586 1.85335 1.97158 2.03724 2.04813 2.05703 2.06818 2.19119 2.22126 2.22699 2.26496 2.27293 2.30776 2.31182 2.32969 2.37656 2.40396 2.43674 2.48692 2.53549 2.62428 2.65236 2.68252 2.71031 2.72985 2.74742 2.76414 2.78553 2.80091 2.82218 3.08106 3.08465 3.10494 3.11217 3.11835 3.13290 3.14504 3.14822 3.15557 3.17615 3.18295 3.22211 3.22943 3.31810 3.32470 3.34811 3.36948 3.39818 3.54903 3.67685 3.72672 3.72860 3.73940 3.76924 3.79625 3.81349 3.81783 3.83747 3.84594 3.86341 3.87890 3.88657 3.91210 3.92187 3.93266 3.94247 3.95390 3.96045 3.97428 4.10474 4.21333 4.23125 4.35816 4.65320 4.66038 5.01895 5.03170 5.03749 5.04524 5.06397 5.12634 5.31365 5.37772 5.39763 5.42525 5.44175 5.50876 5.63936 5.66258 5.66926 5.70137 5.70662 5.72200 6.31411 6.32873 6.34575 6.38708 6.44306 6.45686 6.47623 6.60741 6.63930 14.56011 49.89476 49.90919 49.92027 49.92886 49.95116 49.98325 66.83781 66.85185 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.040264 -0.514861 -0.511477 -0.457107 -0.926049 0.429973 0.373776 0.355604 0.420946 -0.733605 0.311218 -0.692289 0.317316 0.408951 0.369288 -0.707887 0.318712 -0.740293 0.353281 -0.761855 0.346094 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.040264 -0.514861 -0.511477 -0.457107 -0.496076 -0.013437 -0.005686 -0.033571 -0.013236 0.005185 -1.00000 1.13185248e+00 2.66636610e-01 1.07649902e+00 8.58028467e+01 -4.23025037e-01 8.66006945e+01 8.92687250e-01 -1.32170903e+00 8.39753695e+01 -11.2415 -0.0011 -0.0010 -0.0001 8.8525 16.2145 43.7601 57.7704 59.9463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4083 57.4713 59.8638 65.8887 78.1950 87.1620 129.7741 143.2805 165.5094 171.4330 191.5811 197.7154 199.6174 209.5469 232.0278 260.6622 279.4972 343.1397 360.1828 392.1412 398.8197 419.8010 446.2765 495.1953 501.3540 506.6792 517.7654 522.5533 573.6542 602.3058 651.4564 674.8255 736.3682 742.5858 781.5876 815.6996 867.4598 890.0574 931.7874 1057.4556 1218.5406 1600.4236 1630.0408 1652.8585 1657.8624 1660.2362 3310.3439 3367.8014 3456.4428 3492.2805 3505.2099 3549.3960 3580.9461 3687.5607 3712.2295 3826.6172 3835.4865 6.2137 8.7557 8.8985 8.5656 6.0220 8.0874 7.0415 7.7365 8.0374 3.5426 6.4451 6.7823 4.4510 6.6981 5.1802 1.5609 1.1975 9.8596 4.8461 1.0855 1.0665 1.0599 1.0942 7.6190 3.6175 3.8849 1.5222 1.0922 1.0517 1.0812 1.0695 1.0609 6.8877 1.1179 1.0413 1.0717 1.6423 2.0068 8.5555 10.2965 1.2261 1.0730 1.0711 1.0771 1.0782 1.0715 1.0674 1.0646 1.0637 1.0684 1.0614 1.0638 1.0675 1.0667 1.0674 1.0667 1.0670 0.0069 0.0170 0.0188 0.0219 0.0217 0.0362 0.0699 0.0936 0.1297 0.0613 0.1394 0.1562 0.1045 0.1733 0.1643 0.0625 0.0551 0.6840 0.3704 0.0983 0.0999 0.1101 0.1284 1.1008 0.5357 0.5876 0.2404 0.1757 0.2039 0.2311 0.2674 0.2847 2.2005 0.3632 0.3748 0.4201 0.7281 0.9367 4.3765 6.7837 1.0726 1.6193 1.6768 1.7337 1.7460 1.7401 6.8918 7.1144 7.4876 7.6770 7.6834 7.8963 8.0651 8.5463 8.6666 9.2029 9.2481 8.8720 3.3590 2.0181 9.2880 3.7574 1.6227 10.5913 7.2534 44.2608 21.4900 61.9746 26.5051 33.7560 43.4803 35.9464 181.9961 187.8352 8.4796 10.0677 9.4087 55.2805 9.8555 178.9178 2.4279 13.4814 20.2343 39.1763 103.8451 111.3185 20.2085 693.1645 258.9083 151.4049 516.6520 195.3305 167.4517 279.9765 338.1870 636.0539 822.9110 175.2672 149.4794 118.4894 142.0293 291.1248 85.7681 856.8767 1292.3821 853.1497 825.4702 987.3950 672.2125 756.3440 366.5351 499.1399 120.6662 123.1612 0.03 0.01 -0.04 0.00 0.01 -0.10 0.10 0.05 -0.01 0.04 0.03 -0.09 -0.01 -0.04 0.03 -0.04 0.01 0.12 -0.13 -0.01 -0.16 -0.03 -0.18 0.05 0.07 0.03 -0.03 -0.04 0.07 0.34 -0.12 0.39 0.45 -0.03 -0.08 0.16 -0.01 -0.04 0.14 -0.10 0.07 0.06 0.01 -0.02 0.09 -0.06 -0.23 -0.02 -0.05 -0.22 -0.02 -0.14 0.07 -0.21 -0.03 0.08 -0.17 0.10 0.08 -0.06 0.17 0.15 -0.06 -0.06 0.00 -0.06 0.13 -0.03 -0.19 -0.17 0.18 -0.06 -0.12 -0.19 0.08 -0.06 0.03 -0.07 0.01 -0.02 -0.11 -0.00 -0.13 -0.04 -0.13 0.07 0.03 -0.05 0.12 0.09 0.23 -0.12 0.10 0.33 0.09 0.12 0.15 0.11 0.13 0.13 0.06 0.12 0.20 -0.14 0.04 0.12 0.14 0.12 -0.20 0.04 -0.02 -0.19 0.04 0.02 0.13 -0.21 -0.06 0.07 -0.15 -0.04 -0.03 0.18 0.14 -0.04 0.26 0.15 -0.03 0.00 0.08 0.03 0.02 0.27 0.12 -0.16 0.10 -0.07 -0.06 -0.16 -0.18 0.19 0.11 -0.10 0.12 0.03 0.03 -0.08 -0.13 0.09 -0.01 -0.23 -0.19 0.13 0.03 0.13 -0.04 0.16 0.19 0.21 0.21 0.08 0.14 -0.16 0.06 0.05 -0.16 0.06 -0.08 0.05 0.01 0.16 -0.14 0.09 -0.04 -0.26 0.10 -0.02 -0.22 -0.01 -0.14 -0.07 -0.11 -0.15 -0.10 -0.19 0.09 -0.03 -0.11 0.08 -0.04 0.08 0.09 0.05 0.23 0.06 -0.09 0.16 0.28 0.12 0.02 -0.08 0.01 -0.05 0.11 0.17 -0.02 0.09 0.18 -0.14 -0.11 -0.00 -0.01 -0.13 -0.06 -0.13 -0.05 0.10 -0.12 0.05 -0.22 -0.26 -0.27 -0.25 0.13 -0.13 -0.02 0.12 -0.17 -0.08 -0.16 -0.02 -0.12 0.05 -0.09 -0.01 -0.07 -0.13 -0.07 -0.04 -0.10 0.02 -0.22 -0.08 0.02 -0.23 -0.09 0.01 -0.15 -0.12 0.05 -0.10 -0.13 0.05 0.02 0.01 -0.03 0.14 0.02 0.10 -0.12 -0.07 -0.10 -0.00 -0.07 0.05 0.08 0.15 -0.16 0.02 0.16 -0.22 -0.10 0.06 0.07 -0.02 -0.05 0.05 -0.07 0.01 -0.16 0.13 0.24 0.08 0.30 0.46 0.08 0.04 -0.21 -0.01 0.03 -0.25 -0.07 0.08 0.18 0.07 -0.03 -0.15 -0.02 -0.06 -0.00 0.10 -0.10 -0.08 0.09 -0.07 0.05 0.06 -0.07 0.04 0.06 -0.14 -0.11 -0.10 -0.22 -0.13 -0.09 0.07 -0.03 -0.04 -0.03 -0.02 0.00 -0.04 -0.11 -0.09 0.12 0.10 0.07 0.20 -0.10 -0.12 0.10 -0.03 -0.07 -0.25 -0.09 0.03 -0.03 0.02 -0.13 0.02 -0.06 0.23 -0.01 0.13 0.03 -0.00 0.16 0.03 0.08 0.22 -0.04 0.07 0.19 0.02 -0.08 0.05 0.02 0.08 0.11 0.05 -0.04 -0.05 -0.22 -0.05 -0.06 -0.27 -0.29 -0.10 0.05 -0.22 -0.12 0.05 -0.01 -0.07 0.34 -0.08 -0.01 0.35 -0.04 0.02 0.00 -0.16 0.05 0.03 0.01 -0.05 -0.01 0.03 0.22 -0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.03 -0.07 0.00 -0.03 0.05 0.04 0.00 -0.06 -0.03 -0.05 -0.06 -0.11 0.02 -0.07 -0.11 0.03 0.46 -0.12 0.05 0.37 -0.46 -0.05 -0.03 -0.07 0.01 0.20 0.08 0.04 -0.17 0.11 0.06 -0.22 -0.01 0.24 0.02 -0.04 -0.04 0.03 -0.03 -0.04 -0.06 -0.04 -0.04 -0.15 -0.19 -0.04 -0.09 0.04 0.01 -0.10 0.03 -0.07 -0.19 0.09 0.00 -0.07 0.07 0.23 0.00 -0.02 -0.03 -0.01 -0.01 -0.03 0.20 -0.02 0.00 0.24 -0.18 0.04 -0.12 0.04 -0.12 -0.03 -0.01 0.02 -0.02 0.05 0.03 0.18 0.01 -0.01 0.14 -0.14 -0.12 -0.02 0.01 -0.01 0.02 0.10 0.01 0.37 -0.29 -0.09 0.38 -0.24 -0.31 0.05 0.04 0.04 -0.03 0.04 0.02 -0.12 0.03 -0.10 -0.17 -0.05 -0.10 -0.13 -0.05 0.02 -0.18 -0.05 -0.05 0.00 0.01 0.08 -0.13 -0.03 -0.08 -0.16 -0.11 0.11 -0.19 -0.10 0.19 -0.01 0.02 0.06 0.03 -0.04 -0.04 0.16 -0.13 0.15 0.29 0.38 -0.13 0.19 -0.02 -0.19 0.10 -0.05 -0.01 0.10 -0.07 0.05 0.13 0.14 0.05 0.14 -0.08 -0.02 -0.01 -0.04 -0.05 -0.01 -0.04 -0.01 -0.03 -0.01 0.10 -0.06 -0.06 0.07 0.22 -0.04 0.01 0.45 0.10 -0.00 0.02 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.01 0.03 0.01 -0.03 0.01 0.03 -0.02 0.06 0.04 0.14 -0.02 -0.02 -0.15 0.02 0.09 -0.06 -0.06 -0.06 0.02 0.03 -0.13 -0.03 -0.01 -0.11 -0.00 0.01 -0.02 0.03 -0.02 -0.05 0.14 0.07 -0.13 -0.05 -0.07 -0.01 -0.13 -0.05 0.00 -0.04 -0.04 -0.06 0.26 -0.23 -0.14 0.18 0.08 0.16 -0.12 0.41 0.65 -0.12 -0.05 0.10 -0.02 0.04 0.10 0.08 -0.11 0.04 -0.06 -0.12 0.00 -0.09 -0.08 0.17 -0.06 0.01 0.10 -0.13 -0.14 -0.11 0.05 0.01 -0.09 0.14 0.31 -0.11 0.19 -0.05 -0.17 0.03 0.08 0.07 0.05 0.06 -0.01 -0.19 0.08 0.08 0.01 -0.04 -0.16 -0.02 0.21 -0.23 -0.10 0.09 -0.07 0.17 0.07 -0.09 0.03 -0.14 -0.01 -0.02 0.05 -0.02 0.03 0.30 -0.11 0.14 0.45 0.12 0.14 -0.03 0.05 -0.01 0.03 0.05 0.05 -0.06 0.02 -0.03 -0.06 -0.01 -0.05 -0.04 0.08 -0.03 -0.05 0.09 -0.03 0.29 0.13 -0.01 0.03 0.02 -0.26 0.14 -0.09 0.15 -0.19 0.09 0.04 -0.17 0.06 0.02 -0.03 -0.16 0.11 0.01 -0.03 0.06 -0.09 0.23 0.07 0.03 -0.15 0.06 -0.05 -0.02 -0.30 -0.02 0.02 -0.17 0.33 0.04 0.01 0.30 0.03 -0.01 0.09 -0.14 0.20 -0.09 -0.30 0.21 0.01 0.02 -0.01 0.04 0.02 0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.05 -0.00 0.03 -0.02 -0.02 0.05 -0.01 0.04 0.01 0.13 -0.13 -0.03 0.15 0.08 -0.06 -0.07 -0.06 0.02 0.02 -0.00 -0.07 -0.03 0.04 0.28 0.09 0.02 0.19 0.16 -0.03 0.03 0.12 0.05 0.34 0.06 -0.12 -0.13 0.01 -0.08 -0.06 -0.00 0.04 -0.03 0.14 0.05 -0.07 0.12 0.07 -0.15 -0.21 -0.01 -0.64 -0.22 -0.02 0.02 -0.00 -0.00 0.02 0.01 -0.03 0.02 -0.01 -0.04 -0.02 -0.00 -0.02 0.04 -0.01 0.06 -0.02 -0.07 -0.11 0.11 -0.10 0.18 0.22 -0.21 0.05 -0.09 0.04 0.14 -0.17 -0.02 0.23 -0.05 -0.03 -0.03 -0.05 0.34 0.02 0.08 0.17 0.11 -0.23 -0.01 -0.01 0.09 0.22 0.16 0.22 -0.19 0.12 0.16 -0.22 -0.23 0.10 -0.01 -0.13 -0.06 -0.07 0.04 -0.16 -0.08 0.12 -0.30 -0.09 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.03 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.10 -0.07 -0.05 0.09 0.24 0.12 -0.09 -0.12 -0.02 -0.03 0.00 0.02 0.17 -0.18 -0.03 0.27 -0.15 -0.06 -0.00 -0.02 -0.09 -0.02 -0.09 -0.08 0.23 -0.14 0.03 -0.03 0.01 -0.10 -0.16 -0.16 -0.08 -0.12 -0.11 0.03 -0.02 0.36 0.09 0.14 0.31 0.11 -0.02 0.05 0.09 -0.33 -0.37 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 0.03 -0.02 -0.01 0.10 0.14 -0.10 0.01 0.04 0.09 -0.04 -0.05 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.05 0.01 0.03 0.09 0.05 0.04 0.02 -0.01 0.03 -0.12 0.13 -0.03 -0.03 0.00 -0.02 -0.01 0.02 0.04 0.07 -0.02 -0.09 -0.01 -0.09 -0.08 -0.13 0.00 0.43 0.81 0.01 -0.00 -0.01 0.01 -0.04 -0.01 -0.02 0.04 0.01 0.03 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.11 0.03 -0.03 0.02 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.05 -0.03 -0.04 0.49 0.84 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.03 0.02 -0.14 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 0.04 0.01 -0.01 0.02 -0.02 0.02 0.03 0.01 -0.01 -0.00 0.03 0.00 -0.00 0.01 -0.03 -0.02 -0.19 0.02 0.33 0.03 0.37 0.06 -0.07 -0.20 -0.19 0.28 -0.19 -0.19 0.20 -0.14 -0.16 0.02 -0.06 0.02 -0.18 0.05 0.04 -0.03 -0.04 -0.25 -0.00 -0.00 0.01 -0.18 -0.08 0.06 0.02 -0.01 -0.01 -0.03 -0.19 0.22 0.01 0.04 -0.07 0.06 -0.03 -0.01 0.02 -0.01 -0.01 0.11 0.18 -0.12 -0.01 -0.01 0.00 -0.03 0.04 0.02 -0.03 0.03 -0.01 -0.25 0.17 0.01 0.01 0.02 0.00 -0.20 0.03 -0.09 0.21 -0.05 0.04 -0.05 -0.15 0.15 0.04 0.22 -0.15 0.17 0.08 -0.37 -0.05 0.05 -0.03 0.15 -0.04 -0.03 0.09 0.12 0.10 -0.02 0.01 0.04 -0.21 -0.46 -0.01 0.02 0.00 0.00 -0.03 -0.17 -0.27 0.06 0.07 0.16 -0.25 0.13 0.05 -0.02 0.01 0.00 -0.04 -0.08 0.19 -0.01 -0.01 -0.00 0.03 -0.07 -0.03 0.03 -0.02 0.01 0.15 -0.00 0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.02 0.03 -0.02 0.01 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.00 0.01 -0.02 -0.03 -0.07 0.06 -0.08 -0.02 -0.04 0.02 -0.10 -0.30 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 -0.01 -0.01 0.10 0.40 0.45 -0.01 -0.00 -0.03 0.52 -0.27 -0.08 -0.00 0.00 -0.00 0.02 0.04 -0.03 -0.00 -0.00 -0.00 0.07 0.05 0.05 -0.00 -0.01 -0.01 -0.35 0.10 0.02 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.11 0.05 0.01 -0.15 0.13 -0.05 0.07 0.01 0.03 0.05 0.04 -0.14 -0.04 0.01 0.01 0.57 -0.23 -0.29 -0.00 0.00 -0.00 0.01 0.04 -0.05 0.06 -0.01 0.57 -0.02 -0.04 0.04 0.01 -0.00 0.00 -0.06 -0.11 -0.06 -0.01 -0.00 -0.03 0.17 -0.16 -0.07 0.00 -0.00 0.00 -0.14 0.09 0.02 -0.02 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.01 0.02 0.01 -0.02 0.50 -0.18 -0.18 -0.00 -0.02 -0.05 0.01 -0.00 -0.00 -0.06 0.04 0.03 -0.01 0.00 0.01 0.11 0.43 -0.34 -0.01 -0.00 -0.07 0.01 -0.03 0.02 -0.01 0.01 -0.01 -0.12 -0.30 0.49 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.10 -0.06 -0.05 0.07 0.15 -0.15 0.02 -0.03 -0.02 -0.19 -0.06 0.46 -0.01 0.00 0.00 0.13 -0.06 -0.07 -0.01 -0.02 -0.01 0.05 0.21 0.25 0.07 0.07 0.13 0.32 -0.02 -0.18 0.00 -0.00 0.02 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.23 -0.07 -0.12 -0.05 0.03 0.00 0.42 -0.35 -0.05 -0.07 -0.10 0.15 0.09 -0.27 -0.11 -0.11 0.02 0.35 -0.03 0.18 -0.17 0.11 0.16 -0.17 0.24 -0.06 -0.64 -0.03 -0.00 0.01 -0.04 0.01 0.01 0.04 0.08 0.03 -0.00 0.01 0.02 -0.19 -0.18 0.04 -0.01 -0.00 0.00 -0.00 0.02 0.02 0.12 0.16 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.04 0.05 -0.02 -0.01 -0.01 -0.00 -0.03 0.02 0.01 0.00 -0.01 -0.00 0.03 -0.04 -0.00 0.12 -0.05 0.02 -0.14 -0.10 0.01 -0.11 0.08 -0.05 0.21 -0.07 -0.04 -0.06 0.15 0.10 0.09 0.02 -0.06 -0.37 -0.06 0.25 0.16 -0.08 -0.10 0.04 0.07 0.00 0.00 -0.00 -0.00 -0.08 0.02 0.04 0.00 -0.01 0.01 0.06 0.21 -0.09 0.07 0.10 -0.07 0.07 -0.03 -0.01 0.01 0.02 0.01 -0.27 -0.44 -0.31 0.01 -0.01 -0.00 0.20 0.21 0.18 -0.01 -0.01 -0.01 0.02 0.07 -0.01 0.05 0.11 0.10 -0.03 0.17 -0.12 -0.08 -0.13 0.08 -0.08 -0.10 -0.10 0.20 -0.02 0.12 0.31 -0.06 0.13 -0.28 0.13 0.06 -0.02 0.12 0.14 -0.07 -0.04 0.04 -0.01 -0.01 -0.01 0.03 0.07 -0.00 0.01 -0.02 -0.00 0.05 0.13 -0.10 0.13 0.16 -0.02 0.02 -0.09 0.05 0.00 0.01 0.02 -0.23 -0.30 -0.56 0.02 -0.01 0.00 -0.05 0.08 0.04 -0.02 0.02 -0.01 0.02 -0.03 -0.02 0.05 0.01 0.04 -0.05 0.01 -0.04 -0.08 -0.01 0.00 0.06 -0.05 -0.05 0.04 0.05 0.06 -0.05 0.11 0.08 0.42 0.05 -0.27 -0.01 0.01 0.03 0.06 0.04 -0.14 -0.00 0.01 0.00 0.04 -0.02 -0.02 0.00 0.01 -0.01 -0.03 -0.09 0.11 -0.09 -0.11 0.05 0.01 -0.03 0.01 -0.00 -0.02 -0.01 0.27 0.37 0.49 -0.02 0.01 0.01 -0.13 -0.28 -0.20 0.02 0.00 0.01 -0.19 0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.02 0.02 0.02 0.01 -0.01 0.01 0.01 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.04 0.11 0.31 -0.27 0.04 0.27 0.36 -0.00 -0.08 -0.09 0.01 -0.00 -0.00 -0.10 0.06 0.05 0.01 -0.01 -0.01 0.06 0.20 -0.22 0.02 0.05 -0.10 -0.08 -0.27 0.24 -0.01 -0.01 0.01 -0.08 -0.07 -0.31 0.00 -0.01 0.02 -0.27 -0.26 -0.21 0.03 0.02 0.00 -0.18 -0.11 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.04 0.03 0.02 0.04 -0.26 0.15 -0.26 0.10 0.11 -0.03 0.03 0.13 -0.00 0.01 0.00 0.07 -0.05 -0.04 0.02 -0.02 0.01 0.15 0.45 -0.44 -0.05 -0.07 0.07 -0.04 -0.17 0.16 -0.01 -0.02 -0.01 0.21 0.40 -0.01 -0.01 0.00 -0.02 0.15 0.17 0.13 -0.02 0.01 -0.01 0.14 -0.07 -0.03 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.03 -0.00 0.03 0.41 -0.29 -0.18 -0.08 -0.05 0.05 -0.00 -0.01 -0.01 -0.09 -0.25 -0.10 -0.02 -0.00 0.01 0.10 -0.07 -0.06 0.00 0.01 0.00 -0.03 -0.10 -0.02 0.32 0.40 0.08 -0.09 -0.07 0.11 0.00 -0.01 -0.01 0.12 0.16 0.21 0.00 -0.02 -0.02 -0.32 0.29 0.07 0.02 0.00 -0.00 -0.13 0.04 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 -0.01 -0.00 0.01 0.08 -0.06 -0.04 0.10 0.10 -0.13 -0.30 -0.18 -0.23 0.05 -0.00 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 0.07 0.22 -0.30 0.07 0.09 -0.01 0.08 0.51 -0.43 -0.00 -0.00 0.04 0.01 0.07 -0.21 0.00 0.00 0.01 -0.16 -0.11 -0.11 0.01 -0.02 0.02 -0.12 0.15 0.03 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.39 -0.28 -0.18 -0.10 0.09 -0.00 -0.01 0.02 0.02 -0.00 0.05 0.04 -0.00 0.01 -0.01 -0.10 0.08 0.05 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.06 0.10 -0.07 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.06 0.09 0.09 -0.03 0.01 0.02 0.65 -0.47 -0.07 -0.02 0.01 -0.01 0.06 0.02 -0.01 -0.03 -0.05 -0.12 0.02 0.28 -0.02 -0.09 -0.04 0.26 0.26 -0.09 -0.00 -0.22 -0.11 -0.20 0.07 -0.33 -0.33 0.25 -0.16 -0.02 -0.03 -0.08 -0.11 -0.18 -0.38 0.01 -0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.07 -0.02 -0.17 -0.19 0.03 -0.05 -0.02 0.05 -0.00 0.01 0.01 -0.08 -0.12 -0.11 -0.01 0.01 -0.00 0.14 -0.08 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.01 0.01 0.01 0.00 -0.03 0.00 0.01 0.00 -0.03 -0.03 0.01 -0.00 0.02 0.02 0.03 0.28 -0.17 -0.12 0.55 -0.37 -0.04 -0.03 -0.12 -0.17 -0.12 -0.24 -0.01 -0.01 0.03 0.01 0.09 -0.05 -0.05 0.00 0.01 0.00 -0.01 -0.05 -0.01 -0.23 -0.28 0.09 -0.06 -0.09 0.11 -0.01 0.02 0.02 -0.16 -0.22 -0.22 -0.01 0.02 -0.01 0.03 0.01 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.10 -0.07 -0.06 0.13 -0.19 0.05 0.34 0.43 0.56 -0.00 -0.03 -0.03 -0.00 0.01 0.00 0.04 -0.03 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.01 -0.07 -0.08 0.03 0.12 0.34 -0.36 -0.01 -0.01 -0.03 -0.02 -0.03 0.04 -0.01 -0.01 -0.01 0.04 0.13 0.09 0.00 -0.01 0.01 -0.01 0.07 0.01 -0.01 -0.04 0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.06 -0.02 -0.06 0.40 -0.27 -0.04 0.03 0.00 -0.00 0.31 0.62 0.02 -0.01 -0.01 0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.01 0.01 0.04 0.07 0.30 0.37 -0.01 0.02 -0.09 0.05 -0.00 0.01 0.01 -0.08 -0.10 -0.09 -0.03 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 -0.05 -0.01 -0.08 -0.14 0.14 0.01 0.07 -0.01 0.01 0.02 -0.06 0.01 0.00 -0.01 -0.00 -0.01 0.03 0.15 -0.26 -0.45 -0.24 0.18 0.00 -0.05 -0.02 -0.03 0.19 0.37 -0.01 0.01 0.02 0.01 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.02 0.05 0.02 -0.35 -0.42 0.04 0.02 -0.04 0.02 0.01 -0.01 -0.00 0.04 0.06 0.02 0.03 -0.00 -0.00 -0.24 0.13 0.00 -0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.12 -0.11 0.23 0.01 0.04 -0.02 0.02 0.02 -0.07 0.04 -0.01 -0.02 0.02 0.01 -0.03 -0.39 0.21 -0.04 0.16 -0.13 -0.00 -0.01 0.02 0.03 -0.28 -0.55 0.00 0.00 -0.02 -0.00 -0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.28 0.34 -0.05 0.00 0.04 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.06 -0.02 0.00 0.00 0.23 -0.14 -0.01 0.01 0.02 0.00 0.04 0.03 -0.00 -0.52 0.55 0.14 0.02 -0.14 0.01 0.04 -0.02 -0.04 0.22 -0.10 -0.02 0.01 -0.06 -0.04 0.24 -0.11 0.15 -0.01 0.02 -0.01 -0.05 -0.01 -0.02 0.19 0.37 0.01 -0.00 0.01 -0.00 0.04 0.01 -0.02 0.01 -0.00 -0.01 -0.03 -0.07 0.06 -0.08 -0.09 0.02 -0.06 -0.01 0.04 0.01 -0.00 -0.00 -0.01 -0.01 -0.04 0.01 -0.00 0.00 -0.09 0.05 -0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.00 0.54 0.30 0.54 -0.03 -0.05 -0.02 -0.01 -0.01 -0.05 -0.07 0.01 -0.02 -0.25 -0.16 -0.26 0.10 -0.18 0.11 -0.01 0.02 -0.01 -0.02 0.01 0.01 0.18 0.22 0.03 0.01 0.02 -0.01 0.03 0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.01 -0.00 -0.01 -0.09 0.03 0.00 -0.05 -0.10 0.04 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 0.03 -0.06 0.55 0.05 0.81 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.04 0.08 0.01 -0.01 0.00 -0.00 0.05 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.12 0.05 0.75 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 0.08 0.10 0.00 0.00 0.02 -0.12 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.04 -0.02 -0.05 -0.54 0.28 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.04 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.06 -0.44 0.36 0.26 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.12 -0.07 0.77 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.02 -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 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.04 0.15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.04 -0.11 -0.42 -0.50 0.00 0.00 -0.00 0.64 -0.29 -0.13 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.10 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 0.11 0.22 -0.22 0.60 -0.19 -0.17 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.05 -0.02 0.04 0.18 0.42 -0.40 -0.02 -0.03 0.00 0.15 0.22 0.17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 -0.42 0.43 0.33 -0.07 -0.06 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.09 0.21 -0.20 0.03 0.05 -0.00 -0.29 -0.42 -0.34 0.00 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.07 -0.14 0.05 0.01 0.01 0.02 0.00 0.01 -0.01 0.84 -0.43 0.19 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.08 0.02 -0.04 -0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.07 -0.05 0.03 -0.01 -0.02 0.01 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.07 0.14 -0.05 -0.11 -0.14 -0.21 -0.00 -0.04 0.03 0.15 -0.08 0.04 -0.04 0.04 0.01 -0.04 0.03 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.70 -0.57 -0.14 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.04 0.09 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.07 0.13 -0.05 0.33 0.43 0.63 0.02 0.35 -0.27 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 0.01 0.01 0.04 -0.01 0.01 0.19 -0.16 -0.04 -0.06 -0.07 -0.09 -0.01 -0.02 0.02 0.07 -0.06 0.00 -0.02 -0.03 -0.04 -0.01 -0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 0.02 0.41 0.81 -0.28 -0.02 -0.02 -0.03 -0.01 -0.10 0.08 0.12 -0.06 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.16 0.13 0.03 0.01 0.02 0.02 0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.07 -0.03 -0.18 -0.23 -0.33 0.03 0.59 -0.45 -0.03 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.02 0.02 0.10 -0.02 0.01 -0.10 0.08 0.02 -0.19 -0.24 -0.32 -0.00 -0.04 0.03 0.02 -0.03 0.02 0.01 0.02 0.01 -0.02 -0.06 0.12 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.06 -0.07 -0.09 0.02 0.37 -0.29 0.05 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.04 -0.06 -0.00 -0.02 0.01 -0.01 -0.00 0.35 0.46 0.61 -0.00 -0.02 0.02 0.03 -0.03 0.01 0.00 -0.00 0.02 0.05 0.10 -0.18 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.04 0.05 0.04 0.00 0.01 -0.01 0.08 -0.04 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.04 0.00 -0.01 -0.07 0.06 0.01 0.10 0.13 0.17 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.03 -0.05 -0.22 -0.46 0.81 -0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.04 -0.05 -0.03 -0.04 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.12 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.05 0.03 0.00 0.86 -0.48 -0.08 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 0.05 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.01 0.95 -0.24 0.03 -0.00 0.00 0.00 0.01 0.06 0.07 -0.01 0.01 -0.00 0.11 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.05 0.36 -0.25 0.89 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.04 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.06 0.09 -0.06 0.99 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 175.06008 1906.43843 2489.76076 3060.91682 0.99997 0.00488 0.0063 -0.00481 0.99991 -0.01222 -0.00636 0.01219 0.99991 asymmetric 1 0.04543 0.03479 0.02830 0.94666 0.72487 0.58961 392052.5 62.45 82.69 86.13 94.80 112.51 125.41 186.72 206.15 238.13 246.65 275.64 284.47 287.20 301.49 333.84 375.03 402.13 493.70 518.22 564.20 573.81 604.00 642.09 712.48 721.34 729.00 744.95 751.84 825.36 866.58 937.30 970.92 1059.47 1068.42 1124.53 1173.61 1248.08 1280.59 1340.63 1521.44 1753.21 2302.65 2345.27 2378.09 2385.29 2388.71 4762.85 4845.51 4973.05 5024.61 5043.22 5106.79 5152.18 5305.58 5341.07 5505.65 5518.41 0.149325 0.167374 0.168318 0.104164 -782.998650 -782.980602 -782.979657 -783.043811 105.029 62.034 135.023 0.000 0.000 0.000 0.889 2.981 41.387 0.889 2.981 31.053 103.251 56.073 62.583 1 0.595 1.980 5.097 2 0.596 1.975 4.542 3 0.597 1.973 4.462 4 0.597 1.971 4.273 5 0.599 1.964 3.936 6 0.601 1.958 3.723 7 0.612 1.924 2.949 8 0.616 1.910 2.760 9 0.624 1.885 2.486 10 0.626 1.878 2.420 11 0.634 1.852 2.212 12 0.637 1.843 2.154 13 0.638 1.840 2.137 14 0.642 1.826 2.048 15 0.653 1.792 1.863 16 0.669 1.745 1.657 17 0.680 1.711 1.537 18 0.722 1.589 1.198 19 0.735 1.554 1.121 20 0.760 1.487 0.992 21 0.765 1.473 0.967 22 0.782 1.427 0.893 23 0.806 1.369 0.807 24 0.851 1.261 0.670 25 0.857 1.247 0.655 26 0.862 1.235 0.642 27 0.873 1.211 0.615 28 0.878 1.200 0.604 29 0.930 1.088 0.497 30 0.961 1.027 0.446 0.122381e-47 -47.912287 -110.322117 0.592034e+21 20.772346 47.830095 0.985184e-62 -62.006483 -142.775203 1 0.476513e+01 0.678075 1.561326 2 0.359418e+01 0.555600 1.279315 3 0.344960e+01 0.537768 1.238257 4 0.313186e+01 0.495802 1.141627 5 0.263444e+01 0.420689 0.968672 6 0.236003e+01 0.372917 0.858674 7 0.157101e+01 0.196180 0.451720 8 0.141787e+01 0.151637 0.349158 9 0.121937e+01 0.086136 0.198335 10 0.117499e+01 0.070032 0.161256 11 0.104407e+01 0.018731 0.043129 12 0.100937e+01 0.004051 0.009328 13 0.999032e+00 -0.000420 -0.000968 14 0.948007e+00 -0.023188 -0.053393 15 0.848100e+00 -0.071553 -0.164757 16 0.744903e+00 -0.127900 -0.294501 17 0.688066e+00 -0.162370 -0.373870 18 0.540057e+00 -0.267560 -0.616080 19 0.508820e+00 -0.293436 -0.675662 20 0.457119e+00 -0.339970 -0.782811 21 0.447295e+00 -0.349406 -0.804537 22 0.418331e+00 -0.378480 -0.871482 23 0.385421e+00 -0.414065 -0.953420 24 0.333308e+00 -0.477155 -1.098689 25 0.327424e+00 -0.484890 -1.116500 26 0.322445e+00 -0.491545 -1.131824 27 0.312389e+00 -0.505305 -1.163507 28 0.308170e+00 -0.511209 -1.177103 29 0.267320e+00 -0.572969 -1.319309 30 0.247325e+00 -0.606732 -1.397052 0.476596e+07 6.678150 15.377009 1 0.529129e+01 0.723562 1.666063 2 0.412879e+01 0.615823 1.417984 3 0.398564e+01 0.600499 1.382699 4 0.367152e+01 0.564846 1.300606 5 0.318147e+01 0.502628 1.157344 6 0.291241e+01 0.464253 1.068982 7 0.214866e+01 0.332168 0.764844 8 0.200345e+01 0.301779 0.694871 9 0.181790e+01 0.259571 0.597683 10 0.177695e+01 0.249674 0.574896 11 0.165762e+01 0.219485 0.505384 12 0.162642e+01 0.211234 0.486384 13 0.161717e+01 0.208755 0.480677 14 0.157178e+01 0.196392 0.452210 15 0.148452e+01 0.171585 0.395089 16 0.139715e+01 0.145244 0.334436 17 0.135055e+01 0.130511 0.300512 18 0.123598e+01 0.092010 0.211862 19 0.121337e+01 0.083993 0.193402 20 0.117746e+01 0.070948 0.163363 21 0.117087e+01 0.068510 0.157751 22 0.115192e+01 0.061423 0.141431 23 0.113131e+01 0.053581 0.123374 24 0.110091e+01 0.041752 0.096138 25 0.109767e+01 0.040471 0.093187 26 0.109495e+01 0.039396 0.090713 27 0.108956e+01 0.037253 0.085778 28 0.108734e+01 0.036366 0.083735 29 0.106697e+01 0.028154 0.064827 30 0.105783e+01 0.024414 0.056216 0.100000e+01 0.000000 0.000000 0.910405e+08 7.959235 18.326815 0.136446e+07 6.134962 14.126271 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8769 0.6777 2.7362 4.0277 -98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939 -16.6925 -0.4886 17.1811 -0.2538 8.9246 -9.3939 1.2650 21.2318 45.8564 -23.2800 -19.3065 12.6637 4.5482 1.6627 -17.4763 -8.0208 -1437.6910 -1053.9931 -437.0327 -25.9266 47.4793 0.8471 -66.8479 84.7559 -53.5567 -376.5125 -270.7464 -212.8024 -8.3612 2.7873 8.8104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1479754 6.39E-10 1.615E-5 0.1493249 0.1673738 -782.9806016 -782.9796574 -783.0438109 -10.8688994,13.9440809,-3.0751815,-8.4042556,-1.7957051,-4.0779633 C01 [X(B1F3H11O6)] 0.7551664 -0.7500002 1.1739926 2.358116 -0.0132324 0.1227079 0.0083738 2.2429032 -0.0810511 0.1012877 -0.0657382 2.457046 -0.8905768 0.1690585 0.2287542 0.1510158 -0.7548345 -0.264216 0.2464137 -0.2789056 -1.0625757 -0.827546 -0.2381771 -0.0036457 -0.2584111 -1.3017896 0.1142821 0.0052153 0.0877324 -0.6506536 -1.4023569 -0.0073761 -0.1554116 -0.0112406 -0.6069873 0.0135405 -0.1580355 0.0125996 -0.6661707 -1.2211064 0.1271154 -0.237361 0.1377443 -1.0659131 0.1206936 -0.2580518 0.0938273 -1.600249 0.4258827 0.0861876 0.0525228 0.0851533 0.5887839 0.27859 0.0476082 0.2975618 0.7416476 0.4305726 -0.015331 0.0504186 -0.0183203 0.4462828 -0.2324211 0.0430169 -0.1672884 0.8573611 0.3856332 -0.1096721 -0.0510898 -0.0589034 0.8258432 0.1402096 -0.0279356 0.1339393 0.4715432 0.9615413 -0.306217 0.131627 -0.3265684 0.4816446 -0.0293068 0.1360204 -0.0248792 0.429428 -1.1221581 0.0585614 0.0138559 0.0302467 -0.790573 -0.2551712 0.0246131 -0.2352077 -1.006267 0.3854272 -0.0361536 0.0184588 0.0155919 0.3044296 0.0621324 -0.0016849 0.0710963 0.4058623 -0.7998158 0.0563631 -0.0293952 0.0687196 -1.1081797 -0.0497694 -0.0211011 -0.0502199 -1.0195836 0.5904766 -0.0373119 -0.0272846 -0.0438217 0.4189845 0.0238807 0.0470001 0.0280773 0.3987212 0.9998801 -0.0950519 -0.1487356 -0.117732 0.3692229 0.0579073 -0.1307232 0.0482777 0.461694 0.3732826 -0.0146868 -0.0237251 0.0121382 0.4550461 -0.1283052 -0.0719265 -0.1292971 0.7977667 -0.8726513 0.0990454 0.0103209 0.0854045 -1.0273308 0.0357192 0.0240169 0.050989 -1.1428161 0.6501238 0.083245 -0.0046561 0.0055433 0.3966481 -0.0296358 -0.0222394 -0.0279845 0.4158167 -1.1646439 0.0230113 0.0501591 0.0274397 -1.016639 0.0963234 0.059914 0.1007182 -1.0084768 0.4378648 0.0634584 0.0285911 0.0711938 0.7598087 0.1236536 0.0200993 0.0616439 0.3758467 -1.0554868 0.1948827 -0.0620651 0.1569537 -0.9390497 -0.0343618 -0.0672199 -0.0388649 -1.0593105 0.3575412 -0.0877188 0.0359532 -0.0205212 0.3216989 0.0373059 0.0037122 0.0319223 0.4033697 86.0738128|-1.6813974|85.0844469|0.1812238|1.177581|85.2206509 -0.000040913 0.000048857 0.000018025 0.000015107 -0.000010834 -0.000016568 -0.000005950 -0.000013575 0.000009914 0.000019764 0.000000226 0.000013122 0.000008570 -0.000044630 0.000011918 0.000003653 0.000033333 0.000003692 -0.000003869 -0.000004335 -0.000004637 -0.000008838 -0.000011560 0.000009479 0.000017857 -0.000007889 -0.000003742 0.000013778 -0.000006034 0.000024074 0.000002646 -0.000019283 -0.000001347 -0.000030473 0.000011332 0.000005069 0.000002247 0.000013771 0.000001276 -0.000002662 -0.000007156 -0.000005378 -0.000000052 -0.000010080 -0.000012634 -0.000005425 0.000029980 -0.000008907 -0.000014151 -0.000002208 -0.000003959 0.000007885 -0.000029475 -0.000003962 0.000014353 0.000008082 -0.000002838 0.000008339 0.000022520 -0.000022290 -0.000001868 -0.000001041 -0.000010306 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF35 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8321652051 21 21 21 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) -0.0224800287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432227 0.000000 1.441485 2.321120 0.000000 1.423966 2.302335 2.299982 0.000000 1.430282 2.340561 2.380876 2.379358 0.000000 2.012785 3.164109 2.455927 2.823939 0.979447 0.000000 4.080317 4.517498 3.523558 5.390691 3.646203 3.310497 0.000000 3.588471 3.372452 3.050715 4.943776 3.792605 3.964697 2.188272 0.000000 2.791565 2.972685 3.491847 3.984949 1.743158 2.146961 3.092842 3.329241 0.000000 3.623998 4.824838 3.433365 4.321569 2.798550 1.832600 3.086584 4.582864 3.381733 0.000000 3.681686 4.957657 3.170759 4.257167 3.212705 2.284081 3.293987 4.647651 4.038616 0.965205 0.000000 3.679091 2.861451 3.834838 4.988282 3.791275 4.344057 3.493360 1.866892 2.941966 5.470951 5.760967 0.000000 2.914088 1.928582 3.221292 4.134563 3.272147 3.944917 3.799681 2.156518 2.836729 5.289725 5.520977 0.971262 0.000000 3.784023 4.784554 3.486391 4.744958 2.950485 2.126548 2.185502 3.927358 3.060565 0.985366 1.547555 4.903875 4.880328 0.000000 3.628745 3.039633 3.951278 4.978977 3.367106 3.876804 3.154527 2.186216 2.163865 4.963463 5.397574 0.978445 1.521276 4.373477 0.000000 3.695079 3.810891 2.821973 4.975570 3.923410 3.875804 1.833322 0.980374 3.728343 4.165318 4.072084 2.827893 2.986572 3.518388 3.042012 0.000000 2.889542 3.213542 1.868843 4.087129 3.299659 3.247875 2.187774 1.524222 3.524609 3.696427 3.506957 3.059397 2.907157 3.250666 3.254604 0.972091 0.000000 4.449618 4.991912 4.100841 5.710800 3.705472 3.254986 0.981907 3.049805 2.985772 2.771825 3.206990 4.044789 4.369654 1.794374 3.491188 2.804480 3.058469 0.000000 4.178101 4.569544 4.138270 5.475934 3.280512 3.023274 1.530937 3.021146 2.195481 3.008624 3.623194 3.546965 3.887783 2.150449 2.826148 3.077124 3.287975 0.976762 0.000000 3.687622 3.669821 4.239488 4.938463 2.723211 3.019380 3.024945 3.329413 0.988707 3.934194 4.635209 2.799919 3.012410 3.411697 1.853828 3.830990 3.876517 2.825036 1.884867 0.000000 4.294247 4.228035 5.035665 5.410961 3.209313 3.551177 3.913853 4.260139 1.563618 4.484619 5.278859 3.491023 3.684581 4.055137 2.533561 4.793733 4.824801 3.574234 2.603536 0.964721 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6529,.0995,.0514;-1.7401,-1.3204,.2171;-1.1942,.3579,-1.2905;-2.9747,.6215,.1415;-.7693,.6463,1.0343;-.3469,1.4745,.7262;2.3075,.3466,-.8991;1.2272,-1.4957,-1.376;.6248,-.2103,1.6354;.7517,2.81,.1197;.4136,3.0378,-.7552;.7803,-2.6598,.0134;-.1556,-2.4002,.0098;1.4993,2.1906,-.0491;1.1538,-2.1001,.7238;1.3105,-.737,-1.9913;.4581,-.282,-1.8845;2.7206,.8835,-.1883;2.4755,.3958,.6218;1.4857,-.6537,1.8348;1.5519,-.6982,2.7962; 0.9466559 0.7248653 0.5896081 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975395529 -783.147975396 1 7.806498228476e+02 -3.218643693048e+03 9.820277013813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT66.800S Wed Jun 28 09:09:02 2023 -24.63579 -24.63575 -24.62743 -19.12521 -19.12054 -19.11723 -19.11584 -19.11257 -19.09913 -6.84268 -1.18573 -1.14486 -1.13871 -1.02099 -1.01130 -1.00895 -1.00097 -0.99239 -0.98344 -0.56366 -0.53964 -0.52949 -0.52637 -0.52123 -0.51591 -0.50846 -0.48796 -0.48569 -0.43038 -0.42074 -0.41743 -0.40619 -0.40355 -0.39746 -0.39507 -0.38679 -0.37633 -0.37093 -0.35931 -0.34679 -0.32437 -0.31981 -0.31756 -0.31523 -0.31185 -0.30552 0.00050 0.02896 0.02948 0.03564 0.07652 0.08359 0.08678 0.09916 0.11482 0.13375 0.13876 0.14749 0.15267 0.15501 0.16077 0.16842 0.17183 0.18576 0.18883 0.19937 0.21266 0.21854 0.22154 0.23109 0.23447 0.24239 0.24879 0.25318 0.25670 0.26139 0.26557 0.26963 0.27739 0.27824 0.28281 0.28798 0.29775 0.30814 0.30945 0.31325 0.33258 0.33603 0.34345 0.35953 0.37900 0.40903 0.41797 0.43508 0.44184 0.46676 0.47185 0.48719 0.51440 0.52218 0.52811 0.53459 0.54044 0.54315 0.55741 0.57203 0.58179 0.58294 0.59395 0.61329 0.64766 0.65392 0.66011 0.67096 0.69742 0.77108 0.94012 0.94639 0.96765 0.98159 0.99542 1.00192 1.01681 1.02734 1.03082 1.04326 1.05171 1.06403 1.07429 1.08508 1.09413 1.10023 1.10934 1.13471 1.18540 1.20340 1.25940 1.26850 1.27612 1.29236 1.30277 1.30836 1.31776 1.33193 1.34237 1.36310 1.37342 1.37937 1.38635 1.40003 1.40306 1.41251 1.41932 1.42809 1.43855 1.44395 1.46707 1.46987 1.48394 1.49427 1.50470 1.51927 1.53723 1.56703 1.58081 1.59494 1.61888 1.65250 1.67901 1.70524 1.71592 1.74669 1.78144 1.79222 1.80586 1.85335 1.97158 2.03724 2.04813 2.05703 2.06818 2.19119 2.22126 2.22699 2.26496 2.27293 2.30776 2.31182 2.32969 2.37656 2.40396 2.43674 2.48692 2.53549 2.62428 2.65236 2.68252 2.71031 2.72985 2.74742 2.76414 2.78553 2.80091 2.82218 3.08106 3.08465 3.10494 3.11217 3.11835 3.13290 3.14504 3.14822 3.15557 3.17615 3.18295 3.22211 3.22943 3.31810 3.32470 3.34811 3.36948 3.39818 3.54903 3.67685 3.72672 3.72860 3.73940 3.76924 3.79625 3.81349 3.81783 3.83747 3.84594 3.86341 3.87890 3.88657 3.91210 3.92187 3.93266 3.94247 3.95390 3.96045 3.97428 4.10474 4.21333 4.23125 4.35816 4.65320 4.66038 5.01895 5.03170 5.03749 5.04524 5.06397 5.12634 5.31365 5.37772 5.39763 5.42525 5.44175 5.50876 5.63936 5.66258 5.66926 5.70137 5.70662 5.72200 6.31411 6.32873 6.34575 6.38708 6.44306 6.45686 6.47623 6.60741 6.63930 14.56011 49.89475 49.90919 49.92027 49.92886 49.95116 49.98325 66.83781 66.85185 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.040264 -0.514861 -0.511477 -0.457107 -0.926049 0.429973 0.373776 0.355604 0.420946 -0.733605 0.311218 -0.692289 0.317316 0.408951 0.369288 -0.707887 0.318712 -0.740293 0.353281 -0.761855 0.346094 -1.00000 2.8769 0.6777 2.7362 4.0277 -98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939 -16.6925 -0.4886 17.1811 -0.2538 8.9246 -9.3939 1.2650 21.2318 45.8564 -23.2800 -19.3065 12.6637 4.5482 1.6627 -17.4763 -8.0208 -1437.6910 -1053.9931 -437.0326 -25.9266 47.4793 0.8471 -66.8479 84.7559 -53.5567 -376.5125 -270.7463 -212.8024 -8.3612 2.7873 8.8104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF35 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1479754 RMSD=7.683e-10 Dipole=0.7551663,-0.7500001,1.1739925 Quadrupole=-10.8688996,13.9440809,-3.0751813,-8.4042561,-1.7957051,-4.0779634 PG=C01 [X(B1F3H11O6)] 0 -1.5024876224 -0.1717602454 -0.8137420871 0 -0.9028532139 -0.8784681253 -1.9056564157 0 -1.1066883913 1.2106298084 -0.9148392376 0 -2.9131510643 -0.2101603297 -1.0040945628 0 -1.0907410568 -0.7579228032 0.4242344144 0 -1.0982510604 -0.1080700587 1.1570040537 0 1.9057395345 1.2614244361 0.9122242725 0 1.9068010703 0.8638534567 -1.2396280891 0 0.4821726102 -1.4724096386 0.6567244749 0 -0.7376593404 1.0895043468 2.4964861873 0 -1.0620467416 1.9382886344 2.1709723206 0 1.9573169117 -0.9080606286 -1.8253359044 0 1.0181183606 -0.9156901724 -2.0727178141 0 0.2286312823 1.0947939351 2.3036120416 0 1.9445406474 -1.2998295759 -0.9288381823 0 1.6665082385 1.7282743287 -0.8444459276 0 0.6947707155 1.7043506495 -0.8551825952 0 1.938424229 0.8651297074 1.8100127591 0 1.8883878334 -0.0928334401 1.6259843807 0 1.4276438358 -1.7234040396 0.8003469938 0 1.4186380064 -2.6132402579 1.1729018612 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF35 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8321652051 21 21 21 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) -0.0224800287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432227 0.000000 1.441485 2.321120 0.000000 1.423966 2.302335 2.299982 0.000000 1.430282 2.340561 2.380876 2.379358 0.000000 2.012785 3.164109 2.455927 2.823939 0.979447 0.000000 4.080317 4.517498 3.523558 5.390691 3.646203 3.310497 0.000000 3.588471 3.372452 3.050715 4.943776 3.792605 3.964697 2.188272 0.000000 2.791565 2.972685 3.491847 3.984949 1.743158 2.146961 3.092842 3.329241 0.000000 3.623998 4.824838 3.433365 4.321569 2.798550 1.832600 3.086584 4.582864 3.381733 0.000000 3.681686 4.957657 3.170759 4.257167 3.212705 2.284081 3.293987 4.647651 4.038616 0.965205 0.000000 3.679091 2.861451 3.834838 4.988282 3.791275 4.344057 3.493360 1.866892 2.941966 5.470951 5.760967 0.000000 2.914088 1.928582 3.221292 4.134563 3.272147 3.944917 3.799681 2.156518 2.836729 5.289725 5.520977 0.971262 0.000000 3.784023 4.784554 3.486391 4.744958 2.950485 2.126548 2.185502 3.927358 3.060565 0.985366 1.547555 4.903875 4.880328 0.000000 3.628745 3.039633 3.951278 4.978977 3.367106 3.876804 3.154527 2.186216 2.163865 4.963463 5.397574 0.978445 1.521276 4.373477 0.000000 3.695079 3.810891 2.821973 4.975570 3.923410 3.875804 1.833322 0.980374 3.728343 4.165318 4.072084 2.827893 2.986572 3.518388 3.042012 0.000000 2.889542 3.213542 1.868843 4.087129 3.299659 3.247875 2.187774 1.524222 3.524609 3.696427 3.506957 3.059397 2.907157 3.250666 3.254604 0.972091 0.000000 4.449618 4.991912 4.100841 5.710800 3.705472 3.254986 0.981907 3.049805 2.985772 2.771825 3.206990 4.044789 4.369654 1.794374 3.491188 2.804480 3.058469 0.000000 4.178101 4.569544 4.138270 5.475934 3.280512 3.023274 1.530937 3.021146 2.195481 3.008624 3.623194 3.546965 3.887783 2.150449 2.826148 3.077124 3.287975 0.976762 0.000000 3.687622 3.669821 4.239488 4.938463 2.723211 3.019380 3.024945 3.329413 0.988707 3.934194 4.635209 2.799919 3.012410 3.411697 1.853828 3.830990 3.876517 2.825036 1.884867 0.000000 4.294247 4.228035 5.035665 5.410961 3.209313 3.551177 3.913853 4.260139 1.563618 4.484619 5.278859 3.491023 3.684581 4.055137 2.533561 4.793733 4.824801 3.574234 2.603536 0.964721 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6529,.0995,.0514;-1.7401,-1.3204,.2171;-1.1942,.3579,-1.2905;-2.9747,.6215,.1415;-.7693,.6463,1.0343;-.3469,1.4745,.7262;2.3075,.3466,-.8991;1.2272,-1.4957,-1.376;.6248,-.2103,1.6354;.7517,2.81,.1197;.4136,3.0378,-.7552;.7803,-2.6598,.0134;-.1556,-2.4002,.0098;1.4993,2.1906,-.0491;1.1538,-2.1001,.7238;1.3105,-.737,-1.9913;.4581,-.282,-1.8845;2.7206,.8835,-.1883;2.4755,.3958,.6218;1.4857,-.6537,1.8348;1.5519,-.6982,2.7962; 0.9466559 0.7248653 0.5896081 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975395529 -783.147975396 1 7.806498228476e+02 -3.218643693048e+03 9.820277013813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT995.500S Wed Jun 28 09:11:23 2023 -24.63579 -24.63575 -24.62743 -19.12521 -19.12054 -19.11723 -19.11584 -19.11257 -19.09913 -6.84268 -1.18573 -1.14486 -1.13871 -1.02099 -1.01130 -1.00895 -1.00097 -0.99239 -0.98344 -0.56366 -0.53964 -0.52949 -0.52637 -0.52123 -0.51591 -0.50846 -0.48796 -0.48569 -0.43038 -0.42074 -0.41743 -0.40619 -0.40355 -0.39746 -0.39507 -0.38679 -0.37633 -0.37093 -0.35931 -0.34679 -0.32437 -0.31981 -0.31756 -0.31523 -0.31185 -0.30552 0.00050 0.02896 0.02948 0.03564 0.07652 0.08359 0.08678 0.09916 0.11482 0.13375 0.13876 0.14749 0.15267 0.15501 0.16077 0.16842 0.17183 0.18576 0.18883 0.19937 0.21266 0.21854 0.22154 0.23109 0.23447 0.24239 0.24879 0.25318 0.25670 0.26139 0.26557 0.26963 0.27739 0.27824 0.28281 0.28798 0.29775 0.30814 0.30945 0.31325 0.33258 0.33603 0.34345 0.35953 0.37900 0.40903 0.41797 0.43508 0.44184 0.46676 0.47185 0.48719 0.51440 0.52218 0.52811 0.53459 0.54044 0.54315 0.55741 0.57203 0.58179 0.58294 0.59395 0.61329 0.64766 0.65392 0.66011 0.67096 0.69742 0.77108 0.94012 0.94639 0.96765 0.98159 0.99542 1.00192 1.01681 1.02734 1.03082 1.04326 1.05171 1.06403 1.07429 1.08508 1.09413 1.10023 1.10934 1.13471 1.18540 1.20340 1.25940 1.26850 1.27612 1.29236 1.30277 1.30836 1.31776 1.33193 1.34237 1.36310 1.37342 1.37937 1.38635 1.40003 1.40306 1.41251 1.41932 1.42809 1.43855 1.44395 1.46707 1.46987 1.48394 1.49427 1.50470 1.51927 1.53723 1.56703 1.58081 1.59494 1.61888 1.65250 1.67901 1.70524 1.71592 1.74669 1.78144 1.79222 1.80586 1.85335 1.97158 2.03724 2.04813 2.05703 2.06818 2.19119 2.22126 2.22699 2.26496 2.27293 2.30776 2.31182 2.32969 2.37656 2.40396 2.43674 2.48692 2.53549 2.62428 2.65236 2.68252 2.71031 2.72985 2.74742 2.76414 2.78553 2.80091 2.82218 3.08106 3.08465 3.10494 3.11217 3.11835 3.13290 3.14504 3.14822 3.15557 3.17615 3.18295 3.22211 3.22943 3.31810 3.32470 3.34811 3.36948 3.39818 3.54903 3.67685 3.72672 3.72860 3.73940 3.76924 3.79625 3.81349 3.81783 3.83747 3.84594 3.86341 3.87890 3.88657 3.91210 3.92187 3.93266 3.94247 3.95390 3.96045 3.97428 4.10474 4.21333 4.23125 4.35816 4.65320 4.66038 5.01895 5.03170 5.03749 5.04524 5.06397 5.12634 5.31365 5.37772 5.39763 5.42525 5.44175 5.50876 5.63936 5.66258 5.66926 5.70137 5.70662 5.72200 6.31411 6.32873 6.34575 6.38708 6.44306 6.45686 6.47623 6.60741 6.63930 14.56011 49.89475 49.90919 49.92027 49.92886 49.95116 49.98325 66.83781 66.85185 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.040264 -0.514861 -0.511477 -0.457107 -0.926049 0.429973 0.373776 0.355604 0.420946 -0.733605 0.311218 -0.692289 0.317316 0.408951 0.369288 -0.707887 0.318712 -0.740293 0.353281 -0.761855 0.346094 -1.00000 2.8769 0.6777 2.7362 4.0277 -98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939 -16.6925 -0.4886 17.1811 -0.2538 8.9246 -9.3939 1.2650 21.2318 45.8564 -23.2800 -19.3065 12.6637 4.5482 1.6627 -17.4763 -8.0208 -1437.6910 -1053.9931 -437.0326 -25.9266 47.4793 0.8471 -66.8479 84.7559 -53.5567 -376.5125 -270.7463 -212.8024 -8.3612 2.7873 8.8104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF35 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1479754 RMSD=7.683e-10 Dipole=0.7551663,-0.7500001,1.1739925 Quadrupole=-10.8688996,13.9440809,-3.0751813,-8.4042561,-1.7957051,-4.0779634 PG=C01 [X(B1F3H11O6)] 0 -1.5024876224 -0.1717602454 -0.8137420871 0 -0.9028532139 -0.8784681253 -1.9056564157 0 -1.1066883913 1.2106298084 -0.9148392376 0 -2.9131510643 -0.2101603297 -1.0040945628 0 -1.0907410568 -0.7579228032 0.4242344144 0 -1.0982510604 -0.1080700587 1.1570040537 0 1.9057395345 1.2614244361 0.9122242725 0 1.9068010703 0.8638534567 -1.2396280891 0 0.4821726102 -1.4724096386 0.6567244749 0 -0.7376593404 1.0895043468 2.4964861873 0 -1.0620467416 1.9382886344 2.1709723206 0 1.9573169117 -0.9080606286 -1.8253359044 0 1.0181183606 -0.9156901724 -2.0727178141 0 0.2286312823 1.0947939351 2.3036120416 0 1.9445406474 -1.2998295759 -0.9288381823 0 1.6665082385 1.7282743287 -0.8444459276 0 0.6947707155 1.7043506495 -0.8551825952 0 1.938424229 0.8651297074 1.8100127591 0 1.8883878334 -0.0928334401 1.6259843807 0 1.4276438358 -1.7234040396 0.8003469938 0 1.4186380064 -2.6132402579 1.1729018612 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5025,-.1718,-.8137;-.9029,-.8785,-1.9057;-1.1067,1.2106,-.9148;-2.9132,-.2102,-1.0041;-1.0907,-.7579,.4242;-1.0983,-.1081,1.157;1.9057,1.2614,.9122;1.9068,.8639,-1.2396;.4822,-1.4724,.6567;-.7377,1.0895,2.4965;-1.062,1.9383,2.171;1.9573,-.9081,-1.8253;1.0181,-.9157,-2.0727;.2286,1.0948,2.3036;1.9445,-1.2998,-.9288;1.6665,1.7283,-.8444;.6948,1.7044,-.8552;1.9384,.8651,1.81;1.8884,-.0928,1.626;1.4276,-1.7234,.8003;1.4186,-2.6132,1.1729; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF35 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 672.8321652051 21 21 21 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) -0.0224800287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432227 0.000000 1.441485 2.321120 0.000000 1.423966 2.302335 2.299982 0.000000 1.430282 2.340561 2.380876 2.379358 0.000000 2.012785 3.164109 2.455927 2.823939 0.979447 0.000000 4.080317 4.517498 3.523558 5.390691 3.646203 3.310497 0.000000 3.588471 3.372452 3.050715 4.943776 3.792605 3.964697 2.188272 0.000000 2.791565 2.972685 3.491847 3.984949 1.743158 2.146961 3.092842 3.329241 0.000000 3.623998 4.824838 3.433365 4.321569 2.798550 1.832600 3.086584 4.582864 3.381733 0.000000 3.681686 4.957657 3.170759 4.257167 3.212705 2.284081 3.293987 4.647651 4.038616 0.965205 0.000000 3.679091 2.861451 3.834838 4.988282 3.791275 4.344057 3.493360 1.866892 2.941966 5.470951 5.760967 0.000000 2.914088 1.928582 3.221292 4.134563 3.272147 3.944917 3.799681 2.156518 2.836729 5.289725 5.520977 0.971262 0.000000 3.784023 4.784554 3.486391 4.744958 2.950485 2.126548 2.185502 3.927358 3.060565 0.985366 1.547555 4.903875 4.880328 0.000000 3.628745 3.039633 3.951278 4.978977 3.367106 3.876804 3.154527 2.186216 2.163865 4.963463 5.397574 0.978445 1.521276 4.373477 0.000000 3.695079 3.810891 2.821973 4.975570 3.923410 3.875804 1.833322 0.980374 3.728343 4.165318 4.072084 2.827893 2.986572 3.518388 3.042012 0.000000 2.889542 3.213542 1.868843 4.087129 3.299659 3.247875 2.187774 1.524222 3.524609 3.696427 3.506957 3.059397 2.907157 3.250666 3.254604 0.972091 0.000000 4.449618 4.991912 4.100841 5.710800 3.705472 3.254986 0.981907 3.049805 2.985772 2.771825 3.206990 4.044789 4.369654 1.794374 3.491188 2.804480 3.058469 0.000000 4.178101 4.569544 4.138270 5.475934 3.280512 3.023274 1.530937 3.021146 2.195481 3.008624 3.623194 3.546965 3.887783 2.150449 2.826148 3.077124 3.287975 0.976762 0.000000 3.687622 3.669821 4.239488 4.938463 2.723211 3.019380 3.024945 3.329413 0.988707 3.934194 4.635209 2.799919 3.012410 3.411697 1.853828 3.830990 3.876517 2.825036 1.884867 0.000000 4.294247 4.228035 5.035665 5.410961 3.209313 3.551177 3.913853 4.260139 1.563618 4.484619 5.278859 3.491023 3.684581 4.055137 2.533561 4.793733 4.824801 3.574234 2.603536 0.964721 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6529,.0995,.0514;-1.7401,-1.3204,.2171;-1.1942,.3579,-1.2905;-2.9747,.6215,.1415;-.7693,.6463,1.0343;-.3469,1.4745,.7262;2.3075,.3466,-.8991;1.2272,-1.4957,-1.376;.6248,-.2103,1.6354;.7517,2.81,.1197;.4136,3.0378,-.7552;.7803,-2.6598,.0134;-.1556,-2.4002,.0098;1.4993,2.1906,-.0491;1.1538,-2.1001,.7238;1.3105,-.737,-1.9913;.4581,-.282,-1.8845;2.7206,.8835,-.1883;2.4755,.3958,.6218;1.4857,-.6537,1.8348;1.5519,-.6982,2.7962; 0.9466559 0.7248653 0.5896081 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= 489 RedAO= T EigKep= 5.41D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 543 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152259307485 -783.184686661614 -0.032427354128 -783.184845597015 -0.000158935401 -783.184998035568 -0.000152438553 -783.185006168888 -0.000008133321 -783.185007028609 -0.000000859720 -783.185007047902 -0.000000019293 -783.185007058560 -0.000000010658 -783.185007058575 -0.000000000015 -783.185007059 9 7.805401894312e+02 -3.218955189875e+03 9.824117999622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1306.300S Wed Jun 28 09:14:07 2023 -24.63386 -24.63382 -24.62572 -19.12469 -19.12009 -19.11696 -19.11542 -19.11229 -19.09706 -6.83263 -1.18207 -1.14196 -1.13584 -1.01966 -1.00992 -1.00756 -0.99961 -0.99086 -0.98084 -0.56031 -0.53821 -0.52747 -0.52465 -0.51980 -0.51463 -0.50600 -0.48509 -0.48274 -0.42942 -0.42024 -0.41660 -0.40564 -0.40331 -0.39694 -0.39439 -0.38652 -0.37542 -0.37032 -0.35845 -0.34562 -0.32441 -0.31969 -0.31762 -0.31531 -0.31193 -0.30477 -0.00008 0.02848 0.02891 0.03470 0.07461 0.08216 0.08541 0.09691 0.11121 0.13158 0.13589 0.14556 0.14797 0.15200 0.15864 0.16196 0.16341 0.18274 0.18506 0.19370 0.20517 0.21343 0.21688 0.22451 0.22913 0.23409 0.24122 0.24370 0.24648 0.25445 0.25809 0.26409 0.26971 0.27225 0.27626 0.28070 0.28724 0.28897 0.29945 0.30133 0.30597 0.31660 0.32613 0.35027 0.37567 0.39550 0.40917 0.41500 0.42261 0.42571 0.43939 0.44712 0.46171 0.46818 0.47832 0.49270 0.49847 0.50360 0.51406 0.53066 0.53507 0.54887 0.55652 0.56001 0.56785 0.58077 0.59322 0.59840 0.60733 0.62349 0.63359 0.64149 0.65314 0.65507 0.66704 0.68939 0.69963 0.70370 0.72274 0.72945 0.76118 0.76315 0.77364 0.79047 0.79633 0.81665 0.82472 0.85349 0.86471 0.88368 0.89313 0.90614 0.91723 0.92964 0.93692 0.94708 0.95355 0.96783 0.98882 0.99228 0.99666 1.00230 1.01035 1.01970 1.02151 1.03862 1.04363 1.06110 1.06749 1.07156 1.07411 1.09210 1.10271 1.11379 1.13080 1.13131 1.14266 1.15620 1.16442 1.17037 1.18593 1.20168 1.20417 1.21188 1.22038 1.23918 1.24222 1.25155 1.26633 1.27229 1.28991 1.29570 1.31826 1.32641 1.33038 1.34594 1.35161 1.35346 1.35600 1.36313 1.38136 1.38956 1.40866 1.41418 1.42713 1.43426 1.44501 1.47085 1.48223 1.49068 1.50165 1.51348 1.51979 1.52952 1.54876 1.55486 1.56924 1.58946 1.59311 1.61382 1.64983 1.66505 1.67972 1.68365 1.69452 1.70956 1.72347 1.72465 1.76121 1.78694 1.82057 1.84891 1.86665 1.87959 1.94661 1.95586 1.96858 1.99913 2.03421 2.05222 2.06276 2.09254 2.14965 2.16482 2.19361 2.21445 2.22381 2.24454 2.26929 2.28097 2.30318 2.31273 2.32089 2.38605 2.50774 2.53230 2.58319 2.67242 2.68895 2.71676 2.72490 2.74154 2.75743 2.77941 2.79302 2.82849 2.85222 2.86652 2.88399 2.91465 2.98393 2.99523 3.09007 3.12773 3.15349 3.16216 3.18181 3.20164 3.24859 3.26593 3.30203 3.30456 3.33368 3.33953 3.34988 3.38466 3.39573 3.41066 3.44142 3.45708 3.46591 3.48976 3.49412 3.49725 3.51315 3.52709 3.54632 3.56621 3.57731 3.59022 3.59634 3.62219 3.67834 3.75926 3.84466 3.84939 3.91834 3.92569 3.96523 3.98891 4.04163 4.07237 4.12060 4.12388 4.14000 4.16292 4.18324 4.19434 4.21676 4.23503 4.25883 4.31100 4.33824 4.34100 4.37232 4.37772 4.39538 4.65253 4.65998 4.66717 4.67473 4.68422 4.69083 4.71878 4.72172 4.72938 4.74421 4.75433 4.76579 4.77939 4.79560 4.81401 4.84206 4.85101 4.88615 4.89091 4.89169 4.90915 4.92286 4.92970 4.96297 5.00895 5.02006 5.02199 5.02642 5.03217 5.04853 5.08497 5.12238 5.15840 5.15929 5.17634 5.19822 5.20980 5.22819 5.24893 5.25875 5.27431 5.27679 5.30152 5.31475 5.32967 5.33394 5.34679 5.36942 5.37032 5.37914 5.38853 5.40703 5.42499 5.43609 5.44521 5.47424 5.47797 5.50058 5.53073 5.54602 5.58383 5.60019 5.61412 5.62132 5.62494 5.64422 5.66916 5.69889 5.70987 5.73913 5.76106 5.79507 5.80123 5.82753 5.86174 5.86813 5.88745 5.93067 5.99879 6.10471 6.43063 6.45327 6.49859 6.50633 6.52318 6.59601 6.65888 6.66427 6.66708 6.66887 6.68501 6.71787 6.71961 6.74912 6.80636 6.86286 6.87147 6.89419 6.94817 6.96949 6.97718 6.98952 6.99581 7.01521 7.03699 7.06158 7.08415 7.09549 7.10078 7.13138 7.13799 7.14860 7.21502 7.32729 7.36630 7.39111 7.41832 7.42947 7.65415 8.05821 8.06700 14.36141 14.36831 14.37561 14.38071 14.38740 14.39001 14.39352 14.40602 14.41292 14.43174 14.44399 14.46090 14.46518 14.48397 14.49258 14.51781 14.54489 14.57513 14.67327 14.67718 14.69533 14.69778 14.70173 14.71109 14.98036 15.07012 15.07268 15.09289 15.09999 15.10367 16.00908 19.35123 19.35476 19.37093 19.37926 19.38290 19.40556 19.40786 19.41423 19.44324 19.46480 19.52600 19.57010 19.59296 19.62746 19.66052 50.02383 50.04727 50.05132 50.06167 50.07200 50.20767 66.99037 67.06412 67.07427 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 B F F F O H H H H O H O H H H O H O H O H 1.294668 -0.495308 -0.489874 -0.656837 -1.025968 0.445120 0.406449 0.380774 0.479944 -0.793569 0.291981 -0.733068 0.331772 0.486833 0.382121 -0.745172 0.336507 -0.805968 0.364992 -0.764123 0.308725 -1.00000 3.0384 0.6648 2.6420 4.0809 -97.0632 -81.0765 -64.0425 -0.3498 8.6621 -8.9837 -16.3358 -0.3491 16.6849 -0.3498 8.6621 -8.9837 3.4261 20.5258 44.2170 -21.9031 -19.0112 12.1065 5.2440 1.6483 -16.8420 -7.6110 -1422.6463 -1037.9123 -433.7003 -23.1099 46.0025 -1.2861 -61.9153 81.9072 -52.2001 -372.7634 -267.6705 -211.9909 -8.2672 3.1571 7.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-082 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF35 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1850071 RMSD=7.108e-09 Dipole=0.8162482,-0.7105244,1.18605 Quadrupole=-10.5286349,13.4750307,-2.9463958,-8.1644713,-1.8809068,-4.0160706 PG=C01 [X(B1F3H11O6)] 0 -1.5024876224 -0.1717602454 -0.8137420871 0 -0.9028532139 -0.8784681253 -1.9056564157 0 -1.1066883913 1.2106298084 -0.9148392376 0 -2.9131510643 -0.2101603297 -1.0040945628 0 -1.0907410568 -0.7579228032 0.4242344144 0 -1.0982510604 -0.1080700587 1.1570040537 0 1.9057395345 1.2614244361 0.9122242725 0 1.9068010703 0.8638534567 -1.2396280891 0 0.4821726102 -1.4724096386 0.6567244749 0 -0.7376593404 1.0895043468 2.4964861873 0 -1.0620467416 1.9382886344 2.1709723206 0 1.9573169117 -0.9080606286 -1.8253359044 0 1.0181183606 -0.9156901724 -2.0727178141 0 0.2286312823 1.0947939351 2.3036120416 0 1.9445406474 -1.2998295759 -0.9288381823 0 1.6665082385 1.7282743287 -0.8444459276 0 0.6947707155 1.7043506495 -0.8551825952 0 1.938424229 0.8651297074 1.8100127591 0 1.8883878334 -0.0928334401 1.6259843807 0 1.4276438358 -1.7234040396 0.8003469938 0 1.4186380064 -2.6132402579 1.1729018612