Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF50 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4503;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2256,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3333;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141748/Gau-7982.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141748/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF50 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3894 1.4455 1.3967 1.449 1.5607 1.5274 0.9642 1.0244 0.9989 0.9666 0.9647 0.9647 0.9707 1.0897 1.0259 1.0252 1.5188 1.3493 1.5222 0.9644 0.9673 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8222 110.3179 109.0623 107.4113 110.0904 112.0415 122.5142 114.9704 112.6379 107.0359 107.3488 107.1723 108.5885 107.121 106.1322 108.1728 106.6156 104.6715 108.3406 108.6617 105.049 106.3381 108.1846 104.6511 104.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5783 178.3916 177.4475 175.973 184.3081 177.7849 180.4661 179.6058 180.6376 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 77.2064 -41.6794 -163.9203 64.4071 -172.6118 -53.7043 69.2768 -173.1647 -50.1837 -96.4217 19.815 65.3408 -48.9007 -60.4565 -174.698 110.2783 -1.9358 -134.4575 113.3284 -24.5459 87.4918 88.9781 -158.9842 -87.7878 22.7504 158.4338 -91.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 665.9209540076 23 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= 298 RedAO= T EigKep= 2.02D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00242 0.00327 0.00362 0.00441 0.00704 0.01082 0.01665 0.01986 0.02423 0.02705 0.02966 0.03282 0.03552 0.03921 0.04067 0.04414 0.04749 0.05411 0.05636 0.06044 0.06498 0.07080 0.07108 0.07343 0.08846 0.09443 0.10220 0.10660 0.11313 0.11406 0.11678 0.12118 0.13413 0.13455 0.14252 0.15023 0.15999 0.16179 0.16598 0.18471 0.21512 0.24196 0.30012 0.33865 0.38115 0.39039 0.42066 0.43273 0.45550 0.46807 0.47159 0.50221 0.53242 0.54068 0.54167 0.54483 0.54535 0.54761 0.54880 0.60114 0.78397 1.14446 -3.70175144e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66519 2.75838 2.68300 2.71292 3.24244 2.93626 1.82438 1.93283 1.86563 1.82985 1.83643 1.82653 1.83554 2.09785 1.92557 1.92657 2.97628 2.50972 2.97105 1.82653 1.84553 1.83668 1.87055 1.90817 1.91306 1.86319 1.94356 1.96243 2.04461 1.97290 1.96685 1.94802 1.88342 1.84881 1.91741 1.81290 1.81413 1.86487 1.74192 1.84032 1.95708 1.94501 1.85644 1.81267 1.95340 1.84241 1.73283 3.02316 2.85650 2.92970 3.03210 2.93445 3.28821 3.09910 3.14221 3.12030 3.12434 1.02499 -1.01801 3.11712 1.02412 -3.03008 -1.04266 1.18632 -3.13283 -0.90386 -1.66727 0.33775 0.92497 -0.98396 -1.29473 3.07953 2.17782 0.20281 -2.09361 2.21456 -0.33596 1.57415 1.52770 -2.84537 -1.54019 0.36843 2.88011 -1.49446 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00011 0.00010 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00027 0.00000 0.00001 0.00006 0.00046 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00014 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -0.00007 -0.00002 -0.00002 -0.00004 -0.00001 -0.00007 0.00001 0.00001 -0.00005 -0.00007 0.00018 0.00006 -0.00000 -0.00002 0.00002 0.00009 0.00007 -0.00000 0.00008 0.00027 0.00026 0.00028 -0.00028 -0.00011 -0.00026 -0.00009 -0.00025 -0.00008 0.00015 0.00019 -0.00022 -0.00014 -0.00028 -0.00020 -0.00027 -0.00021 -0.00025 -0.00019 0.00009 0.00005 0.00005 0.00001 0.00028 0.00026 0.00031 0.00029 -0.00001 0.00000 -0.00001 -0.00002 0.00038 0.00010 -0.00000 -0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00032 0.00000 -0.00001 -0.00005 -0.00060 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00012 -0.00000 0.00001 0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00002 0.00003 -0.00007 -0.00001 0.00010 -0.00006 0.00000 0.00004 0.00001 -0.00001 0.00005 0.00012 -0.00002 -0.00009 0.00003 -0.00005 0.00009 -0.00000 0.00006 0.00001 -0.00004 -0.00005 -0.00003 -0.00002 0.00005 0.00008 0.00004 0.00007 0.00002 0.00005 0.00023 0.00026 -0.00021 -0.00023 -0.00028 -0.00031 -0.00020 -0.00020 -0.00022 -0.00022 0.00011 0.00008 0.00007 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00026 0.00021 -0.00000 -0.00005 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00014 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00011 0.00001 -0.00004 0.00015 -0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00014 -0.00002 0.00008 -0.00010 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00005 0.00016 -0.00003 0.00003 -0.00006 0.00012 0.00008 0.00013 0.00001 0.00004 0.00023 0.00023 0.00025 -0.00023 -0.00004 -0.00022 -0.00002 -0.00023 -0.00003 0.00038 0.00044 -0.00042 -0.00038 -0.00056 -0.00051 -0.00047 -0.00040 -0.00047 -0.00040 0.00020 0.00013 0.00013 0.00006 0.00024 0.00023 0.00027 0.00026 2.66518 2.75840 2.68299 2.71289 3.24270 2.93647 1.82438 1.93278 1.86561 1.82984 1.83643 1.82653 1.83553 2.09790 1.92558 1.92657 2.97629 2.50958 2.97104 1.82653 1.84552 1.83668 1.87053 1.90816 1.91310 1.86322 1.94353 1.96241 2.04449 1.97292 1.96682 1.94817 1.88339 1.84883 1.91745 1.81290 1.81408 1.86485 1.74178 1.84029 1.95716 1.94490 1.85643 1.81264 1.95341 1.84241 1.73283 3.02320 2.85667 2.92967 3.03212 2.93438 3.28833 3.09918 3.14234 3.12031 3.12439 1.02521 -1.01779 3.11738 1.02389 -3.03012 -1.04288 1.18629 -3.13306 -0.90389 -1.66689 0.33819 0.92454 -0.98434 -1.29528 3.07902 2.17735 0.20241 -2.09408 2.21416 -0.33576 1.57428 1.52783 -2.84532 -1.53994 0.36866 2.88038 -1.49421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001559 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.802440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4104 1.4597 1.4198 1.4356 1.7158 1.5538 0.9654 1.0228 0.9873 0.9683 0.9718 0.9666 0.9713 1.1101 1.019 1.0195 1.575 1.3281 1.5722 0.9666 0.9766 0.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.1744 109.3302 109.6101 106.7528 111.3577 112.439 117.1473 113.0391 112.6924 111.6131 107.9118 105.9291 109.8594 103.8713 103.9419 106.8492 99.8049 105.4423 112.1326 111.4406 106.3663 103.8583 111.9215 105.5623 99.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 13 11 13 5 3 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.6656 167.8592 173.7263 168.1314 188.4006 177.5652 180.0353 178.7801 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 58.7275 -58.3278 178.598 58.6779 -173.611 -59.74 67.971 -179.4982 -51.7871 -95.5273 19.3517 52.9967 -56.377 -74.1823 176.444 124.7801 11.6202 -119.9551 126.885 -19.2488 90.1924 87.5308 -163.028 -88.2461 21.1093 165.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201007447 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4504;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2257,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3332;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; 0.000000 1.389350 0.000000 1.445548 2.291131 0.000000 1.396676 2.286607 2.290977 0.000000 1.449016 2.311913 2.372398 2.359942 0.000000 2.510254 2.925908 2.871385 3.742548 1.527435 0.000000 2.636398 3.170611 1.560676 2.861970 3.842669 4.418148 0.000000 4.640204 5.192265 4.428437 3.658368 5.848511 7.019235 3.393342 0.000000 3.970165 4.599032 2.948591 5.053048 3.869402 3.124989 3.808933 6.973238 0.000000 4.570638 3.752386 5.026093 5.816921 4.280491 3.365712 6.177948 8.871316 5.261319 0.000000 3.529376 3.952120 2.557365 3.501218 4.794447 5.416154 0.998930 2.900885 4.595856 7.024478 0.000000 3.976869 4.089431 3.025970 4.114240 5.285972 5.753642 1.586956 3.506372 4.859651 6.907460 0.970711 0.000000 3.395322 3.603216 3.513006 4.699227 2.550161 1.024437 4.987516 7.841497 2.958826 2.993744 5.971030 6.204597 0.000000 3.651786 4.019901 3.352018 4.947646 3.010410 1.649431 4.710514 7.755591 2.018711 3.681210 5.660301 5.892989 1.025859 0.000000 3.603870 4.011639 3.019896 3.171911 4.945015 5.823609 1.681678 1.894631 5.461951 7.438004 1.089686 1.674534 6.505165 6.328363 0.000000 3.519590 3.325130 3.685157 4.886822 2.969604 1.638299 5.046554 7.971475 3.397869 2.040630 5.993095 6.076849 1.025156 1.661122 6.529771 0.000000 4.425682 4.941771 3.629550 5.613319 4.066940 2.998419 4.654982 7.833998 0.964656 4.916418 5.483398 5.701695 2.544395 1.518794 6.324693 3.021545 0.000000 4.949431 5.632597 4.197253 6.036077 4.414770 3.405464 5.235908 8.244852 1.527069 5.636162 6.050429 6.371914 2.996759 2.039282 6.862310 3.673555 0.964425 0.000000 4.063494 4.421624 3.911426 3.201675 5.382757 6.499308 2.874970 0.966640 6.598303 8.083480 2.438354 2.906938 7.293736 7.257591 1.349280 7.322439 7.424833 7.927838 0.000000 3.456950 3.849240 3.622051 2.414931 4.713710 5.948229 2.963196 1.534832 6.470199 7.590206 2.849091 3.385548 6.809409 6.886644 1.868321 6.861166 7.229823 7.715394 0.967339 0.000000 4.099787 3.371210 4.318574 5.422938 3.948606 2.961194 5.419798 8.300617 4.415482 0.964693 6.260400 6.125556 2.545778 3.035625 6.766383 1.522171 4.130624 4.924487 7.526746 7.111734 0.000000 3.520686 2.589490 3.802198 4.772904 3.671583 3.031649 4.775449 7.515818 4.490545 1.527462 5.569720 5.401144 2.919387 3.381371 5.999559 1.997976 4.411104 5.252906 6.703381 6.297410 0.965148 0.000000 2.026055 3.163041 2.673401 2.547193 0.964210 2.031186 4.068281 5.836302 3.920723 5.137975 4.985722 5.612564 2.997328 3.291876 5.115450 3.641778 4.156847 4.307721 5.520974 4.860685 4.787971 4.578874 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3781,-.7375,-.5085;.1422,-1.4889,.6361;.4684,.6507,-.1156;1.6039,-1.0915,-1.0768;-.7231,-.9229,-1.4318;-2.0724,-.4039,-.9386;1.7392,1.2492,.5645;4.8806,.3769,-.3766;-1.7197,2.6229,-.2458;-3.4168,-1.9471,1.7333;2.5991,1.5918,.9402;2.5131,1.5912,1.9071;-2.9474,-.0534,-.5374;-2.8524,.9641,-.4479;3.3777,.8826,.6603;-3.009,-.4529,.4047;-2.6697,2.4649,-.3032;-2.9376,2.8843,-1.1293;4.3,-.0268,.2825;3.8208,-.7183,-.1949;-2.9983,-1.0799,1.7917;-2.0682,-1.269,1.967;-.5604,-.5153,-2.2903; 1.1640807 0.4469188 0.4043955 -24.65772 -24.64461 -24.64437 -19.20189 -19.17391 -19.17264 -19.15552 -19.15464 -19.12704 -6.85630 -1.20842 -1.16552 -1.15965 -1.10381 -1.08208 -1.05973 -1.04576 -1.03920 -1.01279 -0.60637 -0.59421 -0.57764 -0.57702 -0.57100 -0.56991 -0.55593 -0.55496 -0.53502 -0.51052 -0.50298 -0.45802 -0.44912 -0.43630 -0.42589 -0.42297 -0.41964 -0.41329 -0.40642 -0.39514 -0.39013 -0.37596 -0.36905 -0.36517 -0.35445 -0.34709 -0.32960 -0.01109 0.00896 0.02067 0.02278 0.05560 0.06283 0.07789 0.09581 0.10134 0.10918 0.11861 0.12641 0.13527 0.13895 0.14240 0.14939 0.15567 0.15940 0.16160 0.16339 0.17468 0.17921 0.18525 0.19321 0.19976 0.20414 0.21599 0.22134 0.22523 0.23202 0.24253 0.24561 0.25053 0.26425 0.27123 0.27452 0.28313 0.28816 0.29694 0.30148 0.30307 0.31200 0.31621 0.33814 0.34290 0.35160 0.36037 0.36759 0.38220 0.39215 0.39692 0.41162 0.43468 0.45989 0.47262 0.47670 0.48816 0.49505 0.49938 0.50959 0.51621 0.52309 0.53588 0.54587 0.54882 0.57298 0.58366 0.59807 0.61097 0.62873 0.63477 0.65939 0.68103 0.75480 0.87702 0.89574 0.92053 0.93362 0.94638 0.95782 0.96609 0.97913 0.98081 0.99274 0.99464 1.00356 1.01802 1.02629 1.03818 1.06573 1.07256 1.08388 1.11553 1.15250 1.16108 1.18854 1.19092 1.21632 1.24387 1.27180 1.27784 1.29473 1.30947 1.32326 1.33057 1.34074 1.35158 1.37671 1.38746 1.40106 1.41592 1.42013 1.42967 1.44391 1.44937 1.46638 1.47067 1.48368 1.51299 1.51670 1.53688 1.56573 1.59586 1.60235 1.62258 1.65293 1.66195 1.66590 1.68154 1.68436 1.69758 1.76233 1.78867 1.81619 1.83978 1.86870 1.90048 1.94808 1.95865 1.97663 1.97913 1.99285 2.00641 2.04117 2.04318 2.06753 2.08546 2.13609 2.17787 2.23479 2.24955 2.30157 2.31501 2.32696 2.36584 2.41079 2.53350 2.53815 2.58724 2.59469 2.60046 2.62258 2.63982 2.64725 2.67804 2.72710 2.77924 2.78227 2.81856 2.84909 3.10909 3.11586 3.13468 3.13723 3.14532 3.14805 3.18834 3.19739 3.21723 3.24162 3.26135 3.27687 3.29100 3.29531 3.29759 3.30293 3.44788 3.48004 3.50881 3.64452 3.65523 3.68895 3.76737 3.77620 3.78928 3.79934 3.81853 3.83243 3.83322 3.84532 3.85801 3.86131 3.86959 3.87896 3.89526 3.91020 3.91500 3.96474 4.05287 4.10571 4.23389 4.25252 4.37378 4.65484 4.65863 4.93764 4.94218 4.96249 5.03860 5.10223 5.13927 5.28040 5.31767 5.35061 5.39399 5.54290 5.56863 5.58816 5.59151 5.62276 5.75429 5.76647 5.83738 6.29538 6.30735 6.34615 6.40605 6.43477 6.46658 6.54767 6.57931 6.64497 14.56663 49.82861 49.84138 49.86582 49.87173 49.90174 49.95930 66.82660 66.83547 66.84684 1-A. 3.2877 6.2445 0.3028 7.0636 -8.2948 -46.3964 -45.8546 10.3471 5.3911 -8.1763 25.2205 -12.8811 -12.3393 10.3471 5.3911 -8.1763 135.5412 27.8296 -0.0293 -33.9005 14.3302 -19.7390 8.0392 14.7002 3.3381 47.0324 -1330.9118 -522.4998 -308.2572 173.7256 -112.2399 -10.5591 -84.1306 65.7544 -5.1525 -316.9433 -369.1134 -115.9664 -82.3393 30.8669 34.4303 0 0 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; 0.000000 1.410359 0.000000 1.459670 2.309874 0.000000 1.419781 2.308794 2.311089 0.000000 1.435616 2.325764 2.391227 2.373348 0.000000 2.494250 2.858333 2.926726 3.768926 1.553804 0.000000 2.712975 3.013510 1.715826 3.005290 3.980923 4.519863 0.000000 4.276808 4.437551 4.360098 3.302427 5.582463 6.760046 3.442548 0.000000 3.039966 3.548144 1.963695 4.192272 3.270427 2.813502 2.956753 6.188028 0.000000 4.361952 3.397296 5.042167 5.501707 4.157886 3.379614 5.935818 7.724688 5.029441 0.000000 3.497838 3.628916 2.677106 3.518121 4.848038 5.457712 0.987250 2.949138 3.884784 6.590338 0.000000 4.001223 3.822193 3.204552 4.214046 5.340500 5.751388 1.583663 3.530159 4.098134 6.446090 0.971326 0.000000 3.319395 3.426490 3.504667 4.675583 2.565740 1.022807 4.965933 7.496328 2.836107 3.101726 5.899593 6.057712 0.000000 3.400288 3.617017 3.145391 4.778404 2.930864 1.607530 4.498038 7.370102 1.986513 3.734162 5.441998 5.572484 1.018968 0.000000 3.370105 3.431684 2.998085 3.025857 4.789764 5.639207 1.675900 1.908299 4.578299 6.615098 1.110135 1.705433 6.208055 5.916412 0.000000 3.404801 3.082256 3.724264 4.777326 2.917103 1.608721 4.977970 7.396665 3.240176 2.130906 5.834748 5.863478 1.019497 1.637036 6.088508 0.000000 3.773558 4.131844 2.880323 5.026506 3.754429 2.891713 3.858186 7.120727 0.971795 4.927635 4.754732 4.853569 2.580074 1.574981 5.476695 3.024170 0.000000 4.367136 4.929983 3.408153 5.522513 4.201726 3.383422 4.415827 7.658248 1.542346 5.754557 5.307070 5.492572 3.104048 2.135853 6.067373 3.741567 0.966560 0.000000 3.544945 3.537629 3.687403 2.775361 4.909564 5.990322 2.817578 0.968313 5.497027 6.785934 2.434460 2.935452 6.680633 6.575109 1.328085 6.515649 6.396288 7.007968 0.000000 2.819021 3.003801 3.229851 1.858816 4.095784 5.302632 2.839986 1.557029 5.151962 6.333535 2.790128 3.412810 6.078268 6.064064 1.827270 5.978533 6.048567 6.634592 0.976613 0.000000 3.789223 2.863836 4.260601 5.032406 3.737238 2.897609 5.110659 7.192150 4.138873 0.966561 5.790900 5.631669 2.578363 3.013821 5.924476 1.572212 4.055045 4.925036 6.246014 5.838708 0.000000 3.050891 1.956501 3.660369 4.195719 3.252427 2.817156 4.422434 6.257399 3.963117 1.543683 5.057142 4.952680 2.828242 3.214292 5.077006 1.977254 4.110880 5.007592 5.312113 4.899834 0.971930 0.000000 2.015539 3.180428 2.684595 2.567453 0.965419 2.109835 4.307438 5.801043 3.516043 5.064237 5.177641 5.790139 3.094977 3.355378 5.136671 3.661233 4.022430 4.263018 5.253413 4.400454 4.647235 4.206951 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2741,-.5608,-.6714;.1291,-1.0865,.6293;.3762,.8895,-.5412;1.5019,-1.0094,-1.2255;-.8575,-.9356,-1.4714;-2.2082,-.4407,-.8839;1.6597,1.5009,.4194;4.4837,-.4374,.0738;-1.1512,2.0955,-.2789;-2.8139,-2.0561,2.0222;2.5302,1.624,.8686;2.3598,1.7833,1.8115;-2.9914,-.0614,-.3465;-2.7536,.9224,-.2293;3.0772,.6665,.7407;-2.8961,-.4996,.5691;-2.073,2.3356,-.0864;-2.335,2.9391,-.7945;3.6191,-.5222,.5016;3.0227,-.9223,-.1602;-2.4308,-1.1758,1.91;-1.4948,-1.3243,1.6942;-.7587,-.6827,-2.3979; 1.1638109 0.5382631 0.4950379 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= 308 307 307 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.29349163e+00 2.45679034e+00 1.19113711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004667640 0.001205597 -0.006931651 -0.005966950 -0.003357477 0.007950751 0.000291452 0.007343055 0.001063436 0.009062601 -0.004851746 -0.002026782 -0.001804749 0.000245766 -0.000833808 0.000702924 -0.000603335 0.000020250 0.001810590 0.000158732 0.000471654 0.002750696 -0.000163447 -0.000352700 0.003021889 -0.000629693 0.001680871 -0.002676735 -0.001603887 0.000032460 -0.000795996 0.000574066 0.001148916 0.000061660 0.000870964 0.000672022 -0.000869784 0.001402544 0.000695350 -0.001393806 -0.002784274 0.000050560 -0.000683975 0.001017332 0.000501422 0.000593070 0.000691919 -0.002629896 -0.001030464 0.000872227 0.000851414 -0.000332442 0.002484023 -0.002406244 0.000964138 -0.000634107 -0.000160540 -0.002898694 -0.001674413 -0.001610120 -0.000823508 0.001317841 0.001130964 0.003134141 -0.001617851 0.001255143 0.001551580 -0.000263836 -0.000573473 0.009062601 0.002583934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017299156527 -784.017299812819 -0.000000656292 -784.017299811091 0.000000001727 -784.017299821212 -0.000000010121 -784.017299821257 -0.000000000045 -784.017299821279 -0.000000000023 -784.017299821 6 7.814090337490e+02 -3.231327309463e+03 9.726378706225e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT16759.900S Wed Jun 28 19:33:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.002179 -0.460749 -0.460936 -0.441698 -0.799741 0.536703 0.398066 0.349568 0.333891 0.334374 -0.548868 0.373594 -0.754691 0.528394 0.570940 0.522772 -0.618052 0.335417 -0.596315 0.357263 -0.622926 0.337750 0.323066 1.00000 -24.66281 -24.65646 -24.65498 -19.20494 -19.18475 -19.17031 -19.14882 -19.14856 -19.13367 -6.86923 -1.21179 -1.16915 -1.16776 -1.10524 -1.09100 -1.05650 -1.03707 -1.03342 -1.02008 -0.60529 -0.59437 -0.58506 -0.58004 -0.57600 -0.57015 -0.55756 -0.55276 -0.53522 -0.51522 -0.50737 -0.45893 -0.45402 -0.43928 -0.42816 -0.42676 -0.42043 -0.41439 -0.41074 -0.40007 -0.39615 -0.38479 -0.37530 -0.36735 -0.34963 -0.34332 -0.33618 -0.01032 0.01317 0.02152 0.02407 0.06106 0.07309 0.07758 0.09683 0.10474 0.11236 0.12344 0.13219 0.13715 0.14483 0.14838 0.15389 0.15770 0.16403 0.16583 0.17007 0.17834 0.18268 0.18529 0.19877 0.20559 0.20725 0.21516 0.21980 0.23498 0.23674 0.24181 0.24997 0.25751 0.26582 0.26974 0.27404 0.27941 0.28425 0.29074 0.29370 0.31173 0.31419 0.32940 0.33485 0.34261 0.35722 0.37771 0.37983 0.39611 0.40401 0.41177 0.42937 0.47275 0.47638 0.47970 0.48945 0.49626 0.49766 0.50185 0.50838 0.52152 0.52765 0.53735 0.54937 0.55190 0.57626 0.58192 0.60114 0.61351 0.63502 0.64536 0.67107 0.68560 0.75283 0.88468 0.91380 0.92405 0.93775 0.94247 0.95684 0.97411 0.98452 0.99296 0.99930 1.01079 1.02357 1.03872 1.04380 1.05219 1.06251 1.07440 1.08700 1.11170 1.15536 1.18228 1.19109 1.20616 1.21807 1.25387 1.26155 1.27859 1.29775 1.29943 1.32328 1.34318 1.35805 1.37127 1.37391 1.38529 1.39977 1.41169 1.41680 1.42488 1.43073 1.43848 1.44879 1.45177 1.47310 1.48543 1.53135 1.53512 1.56065 1.58431 1.59072 1.63490 1.63774 1.66273 1.69620 1.70063 1.71984 1.72442 1.74019 1.78488 1.81678 1.83547 1.85225 1.90094 1.95984 1.97906 1.99002 2.00312 2.00390 2.02798 2.06457 2.12012 2.14530 2.15859 2.16518 2.21181 2.23060 2.25434 2.28873 2.32333 2.35265 2.39501 2.41178 2.48104 2.53390 2.60423 2.61150 2.62644 2.64345 2.66848 2.69364 2.69923 2.72168 2.76164 2.78253 2.82481 2.86666 3.09205 3.10156 3.10689 3.12603 3.14725 3.15537 3.16247 3.19488 3.20854 3.22953 3.26430 3.27347 3.28745 3.30166 3.31623 3.32432 3.45267 3.46447 3.50936 3.66577 3.67503 3.68992 3.76612 3.78347 3.79608 3.80287 3.82074 3.82232 3.83715 3.83981 3.85572 3.86325 3.87595 3.87956 3.89330 3.90456 3.91055 3.94527 3.95200 4.07854 4.19934 4.21338 4.35172 4.63837 4.65832 4.94491 4.95551 4.96165 5.04574 5.09536 5.15176 5.28478 5.30394 5.35739 5.37816 5.53907 5.58082 5.60079 5.60997 5.61311 5.67449 5.68734 5.81470 6.29887 6.30989 6.38697 6.41433 6.45789 6.54087 6.59610 6.61403 6.64210 14.53583 49.81948 49.84196 49.86164 49.87114 49.89819 49.95129 66.82511 66.83666 66.83809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.040006 -0.471895 -0.508344 -0.444210 -0.760895 0.520513 0.383702 0.357552 0.343325 0.338735 -0.507802 0.372288 -0.658115 0.484899 0.567299 0.490305 -0.649453 0.338845 -0.619822 0.360862 -0.653400 0.345276 0.330330 1.00000 1.27122214e+00 1.59001806e+00 1.01305806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2311 4.0414 0.2575 5.1807 -16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622 20.9760 -8.8384 -12.1376 7.4245 8.6613 -4.4622 123.3102 18.6640 -10.3082 -26.8514 -1.7237 6.3717 3.5531 8.3406 9.2120 43.3474 -1009.6351 -483.2610 -354.6771 12.7319 -28.9860 1.8166 -77.0339 64.0146 10.6302 -280.1331 -319.9311 -116.5815 -29.4460 17.9959 53.3862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172998 3.571E-9 1.498E-5 13.7452418,-7.5901786,-6.1550632,-1.3500857,9.5727802,-5.583681 C01 [X(B1F3H13O6)] 1.6620894 1.0945703 0.4402279 -0.000006682 -0.000030927 -0.000006553 0.000016316 0.000006249 -0.000009626 -0.000013791 0.000018331 -0.000007832 -0.000026484 0.000015067 -0.000006336 0.000015211 0.000003976 -0.000005134 -0.000029319 0.000008170 0.000030630 0.000009821 0.000006786 -0.000005955 0.000011885 0.000023303 -0.000032751 -0.000017602 -0.000000642 0.000005240 0.000017556 -0.000016294 0.000021899 0.000007035 0.000010916 -0.000016596 0.000008924 0.000007655 -0.000017715 0.000004767 -0.000017164 0.000015458 -0.000007771 -0.000005013 0.000015095 0.000018248 -0.000000219 -0.000024401 -0.000006307 -0.000017303 0.000026698 -0.000018953 -0.000004536 0.000006480 -0.000017809 -0.000002756 0.000015991 0.000007914 0.000009227 -0.000018634 0.000018782 0.000014049 -0.000015296 0.000012899 -0.000012715 0.000012453 0.000007378 -0.000011065 0.000012214 -0.000012017 -0.000005097 0.000004674 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF50 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; Optimization basicity/ CONF50 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 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/basicity/water/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4104 1.4597 1.4198 1.4356 1.7158 1.5538 0.9654 1.0228 0.9873 0.9683 0.9718 0.9666 0.9713 1.1101 1.019 1.0195 1.575 1.3281 1.5722 0.9666 0.9766 0.9719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.1744 109.3302 109.6101 106.7528 111.3577 112.439 117.1473 113.0391 112.6924 111.6131 107.9118 105.9291 109.8594 103.8713 103.9419 106.8492 99.8049 105.4423 112.1326 111.4406 106.3663 103.8583 111.9215 105.5623 99.2839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.6656 167.8592 173.7263 168.1314 188.4006 177.5652 180.0353 178.7801 179.0117 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 58.7275 -58.3278 178.598 58.6779 -173.611 -59.74 67.971 -179.4982 -51.7871 -95.5273 19.3517 52.9967 -56.377 -74.1823 176.444 124.7801 11.6202 -119.9551 126.885 -19.2488 90.1924 87.5308 -163.028 -88.2461 21.1093 165.0181 -85.6265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00181 0.00211 0.00272 0.00334 0.00462 0.00613 0.00893 0.01142 0.01245 0.01491 0.01582 0.01716 0.01908 0.02165 0.02486 0.02862 0.02959 0.03086 0.03304 0.03389 0.03634 0.03754 0.03886 0.04023 0.04187 0.04704 0.05413 0.05854 0.06218 0.06513 0.06812 0.07590 0.07671 0.07962 0.08414 0.08663 0.08767 0.09708 0.10414 0.13401 0.16582 0.18419 0.22664 0.24048 0.27579 0.28648 0.33804 0.34995 0.37574 0.38541 0.39151 0.44018 0.47414 0.49432 0.49724 0.50573 0.51727 0.52228 0.52305 0.52374 0.54962 0.89516 Angle between quadratic step and forces= 71.52 degrees. 1 2 0.00104232 0.00000050 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66519 2.75838 2.68300 2.71292 3.24244 2.93626 1.82438 1.93283 1.86563 1.82985 1.83643 1.82653 1.83554 2.09785 1.92557 1.92657 2.97628 2.50972 2.97105 1.82653 1.84553 1.83668 1.87055 1.90817 1.91306 1.86319 1.94356 1.96243 2.04461 1.97290 1.96685 1.94802 1.88342 1.84881 1.91741 1.81290 1.81413 1.86487 1.74192 1.84032 1.95708 1.94501 1.85644 1.81267 1.95340 1.84241 1.73283 3.02316 2.85650 2.92970 3.03210 2.93445 3.28821 3.09910 3.14221 3.12030 3.12434 1.02499 -1.01801 3.11712 1.02412 -3.03008 -1.04266 1.18632 -3.13283 -0.90386 -1.66727 0.33775 0.92497 -0.98396 -1.29473 3.07953 2.17782 0.20281 -2.09361 2.21456 -0.33596 1.57415 1.52770 -2.84537 -1.54019 0.36843 2.88011 -1.49446 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00006 -0.00010 0.00059 0.00115 -0.00002 -0.00028 -0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00058 0.00007 0.00012 -0.00041 -0.00101 -0.00062 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00009 0.00002 -0.00004 0.00002 0.00002 -0.00020 0.00001 0.00076 -0.00011 0.00001 0.00004 0.00006 0.00004 0.00005 -0.00004 -0.00001 0.00049 -0.00030 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00019 0.00004 0.00008 0.00009 0.00025 0.00036 0.00028 -0.00005 0.00001 0.00086 0.00091 0.00091 -0.00055 0.00034 -0.00051 0.00039 -0.00052 0.00038 0.00014 0.00011 -0.00031 -0.00033 -0.00077 -0.00079 -0.00086 -0.00073 -0.00094 -0.00081 0.00005 0.00018 0.00012 0.00025 0.00048 0.00048 0.00038 0.00037 -0.00001 0.00010 -0.00006 -0.00010 0.00059 0.00115 -0.00002 -0.00028 -0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00058 0.00007 0.00012 -0.00041 -0.00101 -0.00062 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00009 0.00002 -0.00004 0.00002 0.00002 -0.00020 0.00001 0.00076 -0.00011 0.00001 0.00004 0.00006 0.00004 0.00005 -0.00004 -0.00001 0.00049 -0.00030 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00019 0.00004 0.00008 0.00009 0.00025 0.00036 0.00028 -0.00005 0.00001 0.00086 0.00091 0.00091 -0.00055 0.00034 -0.00051 0.00039 -0.00052 0.00038 0.00014 0.00011 -0.00031 -0.00033 -0.00077 -0.00079 -0.00086 -0.00073 -0.00094 -0.00081 0.00005 0.00018 0.00012 0.00025 0.00048 0.00048 0.00038 0.00037 2.66518 2.75848 2.68293 2.71282 3.24303 2.93741 1.82436 1.93255 1.86559 1.82986 1.83643 1.82653 1.83553 2.09844 1.92564 1.92669 2.97587 2.50871 2.97043 1.82652 1.84554 1.83668 1.87048 1.90814 1.91314 1.86321 1.94352 1.96245 2.04463 1.97271 1.96686 1.94878 1.88331 1.84882 1.91745 1.81295 1.81417 1.86492 1.74188 1.84031 1.95757 1.94471 1.85644 1.81268 1.95341 1.84240 1.73282 3.02299 2.85670 2.92974 3.03217 2.93453 3.28846 3.09946 3.14249 3.12026 3.12435 1.02585 -1.01710 3.11803 1.02357 -3.02974 -1.04317 1.18671 -3.13335 -0.90348 -1.66713 0.33786 0.92466 -0.98429 -1.29550 3.07874 2.17696 0.20208 -2.09455 2.21375 -0.33591 1.57434 1.52782 -2.84512 -1.53970 0.36891 2.88049 -1.49409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.003000 0.001042 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.095728e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.2748135506 23 23 23 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) -0.0223968888 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410359 0.000000 1.459670 2.309874 0.000000 1.419781 2.308794 2.311089 0.000000 1.435616 2.325764 2.391227 2.373348 0.000000 2.494250 2.858333 2.926726 3.768926 1.553804 0.000000 2.712975 3.013510 1.715826 3.005290 3.980923 4.519863 0.000000 4.276808 4.437551 4.360098 3.302427 5.582463 6.760046 3.442548 0.000000 3.039966 3.548144 1.963695 4.192272 3.270427 2.813502 2.956753 6.188028 0.000000 4.361952 3.397296 5.042167 5.501707 4.157886 3.379614 5.935818 7.724688 5.029441 0.000000 3.497838 3.628916 2.677106 3.518121 4.848038 5.457712 0.987250 2.949138 3.884784 6.590338 0.000000 4.001223 3.822193 3.204552 4.214046 5.340500 5.751388 1.583663 3.530159 4.098134 6.446090 0.971326 0.000000 3.319395 3.426490 3.504667 4.675583 2.565740 1.022807 4.965933 7.496328 2.836107 3.101726 5.899593 6.057712 0.000000 3.400288 3.617017 3.145391 4.778404 2.930864 1.607530 4.498038 7.370102 1.986513 3.734162 5.441998 5.572484 1.018968 0.000000 3.370105 3.431684 2.998085 3.025857 4.789764 5.639207 1.675900 1.908299 4.578299 6.615098 1.110135 1.705433 6.208055 5.916412 0.000000 3.404801 3.082256 3.724264 4.777326 2.917103 1.608721 4.977970 7.396665 3.240176 2.130906 5.834748 5.863478 1.019497 1.637036 6.088508 0.000000 3.773558 4.131844 2.880323 5.026506 3.754429 2.891713 3.858186 7.120727 0.971795 4.927635 4.754732 4.853569 2.580074 1.574981 5.476695 3.024170 0.000000 4.367136 4.929983 3.408153 5.522513 4.201726 3.383422 4.415827 7.658248 1.542346 5.754557 5.307070 5.492572 3.104048 2.135853 6.067373 3.741567 0.966560 0.000000 3.544945 3.537629 3.687403 2.775361 4.909564 5.990322 2.817578 0.968313 5.497027 6.785934 2.434460 2.935452 6.680633 6.575109 1.328085 6.515649 6.396288 7.007968 0.000000 2.819021 3.003801 3.229851 1.858816 4.095784 5.302632 2.839986 1.557029 5.151962 6.333535 2.790128 3.412810 6.078268 6.064064 1.827270 5.978533 6.048567 6.634592 0.976613 0.000000 3.789223 2.863836 4.260601 5.032406 3.737238 2.897609 5.110659 7.192150 4.138873 0.966561 5.790900 5.631669 2.578363 3.013821 5.924476 1.572212 4.055045 4.925036 6.246014 5.838708 0.000000 3.050891 1.956501 3.660369 4.195719 3.252427 2.817156 4.422434 6.257399 3.963117 1.543683 5.057142 4.952680 2.828242 3.214292 5.077006 1.977254 4.110880 5.007592 5.312113 4.899834 0.971930 0.000000 2.015539 3.180428 2.684595 2.567453 0.965419 2.109835 4.307438 5.801043 3.516043 5.064237 5.177641 5.790139 3.094977 3.355378 5.136671 3.661233 4.022430 4.263018 5.253413 4.400454 4.647235 4.206951 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2741,-.5608,-.6714;.1291,-1.0865,.6293;.3762,.8895,-.5412;1.5019,-1.0094,-1.2255;-.8575,-.9356,-1.4714;-2.2082,-.4407,-.8839;1.6597,1.5009,.4194;4.4837,-.4374,.0738;-1.1512,2.0955,-.2789;-2.8139,-2.0561,2.0222;2.5302,1.624,.8686;2.3598,1.7833,1.8115;-2.9914,-.0614,-.3465;-2.7536,.9224,-.2293;3.0772,.6665,.7407;-2.8961,-.4996,.5691;-2.073,2.3356,-.0864;-2.335,2.9391,-.7945;3.6191,-.5222,.5016;3.0227,-.9223,-.1602;-2.4308,-1.1758,1.91;-1.4948,-1.3243,1.6942;-.7587,-.6827,-2.3979; 1.1638109 0.5382631 0.4950379 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017299821258 -784.017299821 1 7.814090287874e+02 -3.231327300164e+03 9.726378662850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.84D+01 9.40D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.45D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-02 2.35D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.12D-05 9.08D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.62D-08 3.59D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-10 1.01D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.04D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.504 -1.995 79.590 -0.411 0.336 76.493 76.879 -1.824 75.105 -0.710 -0.116 73.701 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3545.300S Wed Jun 28 19:42:37 2023 -24.66281 -24.65646 -24.65498 -19.20494 -19.18475 -19.17031 -19.14882 -19.14856 -19.13367 -6.86923 -1.21179 -1.16915 -1.16776 -1.10524 -1.09100 -1.05650 -1.03707 -1.03342 -1.02008 -0.60529 -0.59437 -0.58506 -0.58004 -0.57600 -0.57015 -0.55756 -0.55276 -0.53522 -0.51522 -0.50737 -0.45893 -0.45402 -0.43928 -0.42816 -0.42676 -0.42043 -0.41439 -0.41074 -0.40007 -0.39615 -0.38479 -0.37530 -0.36735 -0.34963 -0.34332 -0.33618 -0.01032 0.01317 0.02152 0.02407 0.06106 0.07309 0.07758 0.09683 0.10474 0.11236 0.12344 0.13219 0.13715 0.14483 0.14838 0.15389 0.15770 0.16403 0.16583 0.17007 0.17834 0.18268 0.18529 0.19877 0.20559 0.20725 0.21516 0.21980 0.23498 0.23674 0.24181 0.24997 0.25751 0.26582 0.26974 0.27404 0.27941 0.28425 0.29074 0.29370 0.31173 0.31419 0.32940 0.33485 0.34261 0.35722 0.37771 0.37983 0.39611 0.40401 0.41177 0.42937 0.47275 0.47638 0.47970 0.48945 0.49626 0.49766 0.50185 0.50838 0.52152 0.52765 0.53735 0.54937 0.55190 0.57626 0.58192 0.60114 0.61351 0.63502 0.64536 0.67107 0.68560 0.75283 0.88468 0.91380 0.92405 0.93775 0.94247 0.95684 0.97411 0.98452 0.99296 0.99930 1.01079 1.02357 1.03872 1.04380 1.05219 1.06251 1.07440 1.08700 1.11170 1.15536 1.18228 1.19109 1.20616 1.21807 1.25387 1.26155 1.27859 1.29775 1.29943 1.32328 1.34318 1.35805 1.37127 1.37391 1.38529 1.39977 1.41169 1.41680 1.42488 1.43073 1.43848 1.44879 1.45177 1.47310 1.48543 1.53135 1.53512 1.56065 1.58431 1.59072 1.63490 1.63774 1.66273 1.69620 1.70063 1.71984 1.72442 1.74019 1.78488 1.81678 1.83547 1.85225 1.90094 1.95984 1.97906 1.99002 2.00312 2.00390 2.02798 2.06457 2.12012 2.14530 2.15859 2.16518 2.21181 2.23060 2.25434 2.28873 2.32333 2.35265 2.39501 2.41178 2.48104 2.53390 2.60423 2.61150 2.62644 2.64345 2.66848 2.69364 2.69923 2.72168 2.76164 2.78253 2.82481 2.86666 3.09205 3.10156 3.10689 3.12603 3.14725 3.15537 3.16247 3.19488 3.20854 3.22953 3.26430 3.27347 3.28745 3.30166 3.31623 3.32432 3.45267 3.46447 3.50936 3.66577 3.67503 3.68992 3.76612 3.78347 3.79608 3.80287 3.82074 3.82232 3.83715 3.83981 3.85572 3.86325 3.87595 3.87956 3.89330 3.90456 3.91055 3.94527 3.95200 4.07854 4.19934 4.21338 4.35172 4.63837 4.65832 4.94491 4.95551 4.96165 5.04574 5.09536 5.15176 5.28478 5.30394 5.35739 5.37816 5.53907 5.58082 5.60079 5.60997 5.61311 5.67449 5.68734 5.81470 6.29887 6.30989 6.38697 6.41433 6.45789 6.54087 6.59610 6.61403 6.64210 14.53583 49.81948 49.84196 49.86164 49.87114 49.89819 49.95129 66.82511 66.83666 66.83809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.040006 -0.471895 -0.508345 -0.444209 -0.760895 0.520513 0.383702 0.357552 0.343325 0.338735 -0.507802 0.372288 -0.658115 0.484899 0.567299 0.490305 -0.649453 0.338845 -0.619822 0.360862 -0.653400 0.345276 0.330330 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.040006 -0.471895 -0.508345 -0.444209 -0.430565 0.815487 0.837602 0.032717 0.098592 0.030611 1.00000 1.27122218e+00 1.59001785e+00 1.01305946e-01 8.05035538e+01 -1.99512966e+00 7.95901726e+01 -4.10542848e-01 3.35803056e-01 7.64926269e+01 -22.6416 -0.0009 -0.0003 0.0003 8.4897 19.4990 34.1626 38.6025 50.0154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172998 1.026E-9 1.499E-5 0.1718026 0.190211 -783.8270888 -783.8261446 -783.8922827 13.7452413,-7.590178,-6.1550632,-1.3500871,9.5727801,-5.5836807 C01 [X(B1F3H13O6)] 1.6620894 1.0945701 0.440228 2.4299677 -0.0220811 0.1741003 0.0327622 2.2744096 0.0436297 0.0804263 -0.005766 2.3011938 -0.8354842 -0.0728654 0.2597858 -0.0959463 -0.6528812 0.1765299 0.309993 0.2002989 -1.1165027 -0.902742 -0.2171913 -0.223636 -0.2426139 -1.2868412 -0.1864864 -0.2356766 -0.1581374 -0.7671832 -1.2054172 0.3930262 -0.0042544 0.3981307 -0.8417452 -0.0521255 0.0080287 -0.0589975 -0.7053817 -1.3553332 0.2527732 -0.2973786 0.2361871 -0.9817469 -0.1186491 -0.2978954 -0.0789477 -1.1747342 1.0578076 -0.5099371 -0.2626232 -0.5334475 0.758762 0.2422328 -0.3099955 0.2601138 0.529917 0.7334464 0.046373 0.3127838 0.0036176 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF50 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.2748135506 23 23 23 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) -0.0223968888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410359 0.000000 1.459670 2.309874 0.000000 1.419781 2.308794 2.311089 0.000000 1.435616 2.325764 2.391227 2.373348 0.000000 2.494250 2.858333 2.926726 3.768926 1.553804 0.000000 2.712975 3.013510 1.715826 3.005290 3.980923 4.519863 0.000000 4.276808 4.437551 4.360098 3.302427 5.582463 6.760046 3.442548 0.000000 3.039966 3.548144 1.963695 4.192272 3.270427 2.813502 2.956753 6.188028 0.000000 4.361952 3.397296 5.042167 5.501707 4.157886 3.379614 5.935818 7.724688 5.029441 0.000000 3.497838 3.628916 2.677106 3.518121 4.848038 5.457712 0.987250 2.949138 3.884784 6.590338 0.000000 4.001223 3.822193 3.204552 4.214046 5.340500 5.751388 1.583663 3.530159 4.098134 6.446090 0.971326 0.000000 3.319395 3.426490 3.504667 4.675583 2.565740 1.022807 4.965933 7.496328 2.836107 3.101726 5.899593 6.057712 0.000000 3.400288 3.617017 3.145391 4.778404 2.930864 1.607530 4.498038 7.370102 1.986513 3.734162 5.441998 5.572484 1.018968 0.000000 3.370105 3.431684 2.998085 3.025857 4.789764 5.639207 1.675900 1.908299 4.578299 6.615098 1.110135 1.705433 6.208055 5.916412 0.000000 3.404801 3.082256 3.724264 4.777326 2.917103 1.608721 4.977970 7.396665 3.240176 2.130906 5.834748 5.863478 1.019497 1.637036 6.088508 0.000000 3.773558 4.131844 2.880323 5.026506 3.754429 2.891713 3.858186 7.120727 0.971795 4.927635 4.754732 4.853569 2.580074 1.574981 5.476695 3.024170 0.000000 4.367136 4.929983 3.408153 5.522513 4.201726 3.383422 4.415827 7.658248 1.542346 5.754557 5.307070 5.492572 3.104048 2.135853 6.067373 3.741567 0.966560 0.000000 3.544945 3.537629 3.687403 2.775361 4.909564 5.990322 2.817578 0.968313 5.497027 6.785934 2.434460 2.935452 6.680633 6.575109 1.328085 6.515649 6.396288 7.007968 0.000000 2.819021 3.003801 3.229851 1.858816 4.095784 5.302632 2.839986 1.557029 5.151962 6.333535 2.790128 3.412810 6.078268 6.064064 1.827270 5.978533 6.048567 6.634592 0.976613 0.000000 3.789223 2.863836 4.260601 5.032406 3.737238 2.897609 5.110659 7.192150 4.138873 0.966561 5.790900 5.631669 2.578363 3.013821 5.924476 1.572212 4.055045 4.925036 6.246014 5.838708 0.000000 3.050891 1.956501 3.660369 4.195719 3.252427 2.817156 4.422434 6.257399 3.963117 1.543683 5.057142 4.952680 2.828242 3.214292 5.077006 1.977254 4.110880 5.007592 5.312113 4.899834 0.971930 0.000000 2.015539 3.180428 2.684595 2.567453 0.965419 2.109835 4.307438 5.801043 3.516043 5.064237 5.177641 5.790139 3.094977 3.355378 5.136671 3.661233 4.022430 4.263018 5.253413 4.400454 4.647235 4.206951 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2741,-.5608,-.6714;.1291,-1.0865,.6293;.3762,.8895,-.5412;1.5019,-1.0094,-1.2255;-.8575,-.9356,-1.4714;-2.2082,-.4407,-.8839;1.6597,1.5009,.4194;4.4837,-.4374,.0738;-1.1512,2.0955,-.2789;-2.8139,-2.0561,2.0222;2.5302,1.624,.8686;2.3598,1.7833,1.8115;-2.9914,-.0614,-.3465;-2.7536,.9224,-.2293;3.0772,.6665,.7407;-2.8961,-.4996,.5691;-2.073,2.3356,-.0864;-2.335,2.9391,-.7945;3.6191,-.5222,.5016;3.0227,-.9223,-.1602;-2.4308,-1.1758,1.91;-1.4948,-1.3243,1.6942;-.7587,-.6827,-2.3979; 1.1638109 0.5382631 0.4950379 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017299821309 -784.017299821 1 7.814090355234e+02 -3.231327301131e+03 9.726378605155e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT87.900S Wed Jun 28 19:42:53 2023 -24.66281 -24.65646 -24.65498 -19.20494 -19.18475 -19.17031 -19.14882 -19.14856 -19.13367 -6.86923 -1.21179 -1.16915 -1.16776 -1.10524 -1.09100 -1.05650 -1.03707 -1.03342 -1.02008 -0.60529 -0.59437 -0.58506 -0.58004 -0.57600 -0.57015 -0.55756 -0.55276 -0.53522 -0.51522 -0.50737 -0.45893 -0.45402 -0.43928 -0.42816 -0.42676 -0.42043 -0.41439 -0.41074 -0.40007 -0.39615 -0.38479 -0.37530 -0.36735 -0.34963 -0.34332 -0.33618 -0.01032 0.01317 0.02152 0.02407 0.06106 0.07309 0.07758 0.09683 0.10474 0.11236 0.12344 0.13219 0.13715 0.14483 0.14838 0.15389 0.15770 0.16403 0.16583 0.17007 0.17834 0.18268 0.18529 0.19877 0.20559 0.20725 0.21516 0.21980 0.23498 0.23674 0.24181 0.24997 0.25751 0.26582 0.26974 0.27404 0.27941 0.28425 0.29074 0.29370 0.31173 0.31419 0.32940 0.33485 0.34261 0.35722 0.37771 0.37983 0.39611 0.40401 0.41177 0.42937 0.47275 0.47638 0.47970 0.48945 0.49626 0.49766 0.50185 0.50838 0.52152 0.52765 0.53735 0.54937 0.55190 0.57626 0.58192 0.60114 0.61351 0.63502 0.64536 0.67107 0.68560 0.75283 0.88468 0.91380 0.92405 0.93775 0.94247 0.95684 0.97411 0.98452 0.99296 0.99930 1.01079 1.02357 1.03872 1.04380 1.05219 1.06251 1.07440 1.08700 1.11170 1.15536 1.18228 1.19109 1.20616 1.21807 1.25387 1.26155 1.27859 1.29775 1.29943 1.32328 1.34318 1.35805 1.37127 1.37391 1.38529 1.39977 1.41169 1.41680 1.42488 1.43073 1.43848 1.44879 1.45177 1.47310 1.48543 1.53135 1.53512 1.56065 1.58431 1.59072 1.63490 1.63774 1.66273 1.69620 1.70063 1.71984 1.72442 1.74019 1.78488 1.81678 1.83547 1.85225 1.90094 1.95984 1.97906 1.99002 2.00312 2.00390 2.02798 2.06457 2.12012 2.14530 2.15859 2.16518 2.21181 2.23060 2.25434 2.28873 2.32333 2.35265 2.39501 2.41178 2.48104 2.53390 2.60423 2.61150 2.62644 2.64345 2.66848 2.69364 2.69923 2.72168 2.76164 2.78253 2.82481 2.86666 3.09205 3.10156 3.10689 3.12603 3.14725 3.15537 3.16247 3.19488 3.20854 3.22953 3.26430 3.27347 3.28745 3.30166 3.31623 3.32432 3.45267 3.46447 3.50936 3.66577 3.67503 3.68992 3.76612 3.78347 3.79608 3.80287 3.82074 3.82232 3.83715 3.83981 3.85572 3.86325 3.87595 3.87956 3.89330 3.90456 3.91055 3.94527 3.95200 4.07854 4.19934 4.21338 4.35172 4.63837 4.65832 4.94491 4.95551 4.96165 5.04574 5.09536 5.15176 5.28478 5.30394 5.35739 5.37816 5.53907 5.58082 5.60079 5.60997 5.61311 5.67449 5.68734 5.81470 6.29887 6.30989 6.38697 6.41433 6.45789 6.54087 6.59610 6.61403 6.64210 14.53583 49.81948 49.84196 49.86164 49.87114 49.89819 49.95129 66.82511 66.83666 66.83809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.040006 -0.471895 -0.508344 -0.444210 -0.760895 0.520513 0.383702 0.357552 0.343325 0.338735 -0.507802 0.372288 -0.658115 0.484899 0.567299 0.490305 -0.649453 0.338845 -0.619822 0.360862 -0.653400 0.345276 0.330330 1.00000 3.2311 4.0414 0.2575 5.1807 -16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622 20.9760 -8.8384 -12.1376 7.4245 8.6613 -4.4622 123.3102 18.6640 -10.3082 -26.8514 -1.7237 6.3717 3.5531 8.3406 9.2120 43.3474 -1009.6350 -483.2609 -354.6771 12.7319 -28.9860 1.8166 -77.0339 64.0146 10.6302 -280.1331 -319.9311 -116.5815 -29.4460 17.9959 53.3862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF50 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172998 RMSD=1.351e-09 Dipole=1.6620895,1.0945704,0.4402278 Quadrupole=13.7452422,-7.5901788,-6.1550634,-1.3500855,9.5727806,-5.5836818 PG=C01 [X(B1F3H13O6)] 0 0.1485547782 -0.6481159518 -0.6446236533 0 -0.4066833184 -1.104638079 0.5688059158 0 0.6753563885 0.6911398109 -0.4006732269 0 1.25560737 -1.4663185864 -0.9921249434 0 -0.8636161974 -0.6343882777 -1.6626190337 0 -2.0766787398 0.2670927846 -1.3018996648 0 1.8718275399 0.8516872265 0.8186456268 0 3.9500581684 -1.8923138999 0.8691890595 0 -0.4136588077 2.3241982587 -0.3435297853 0 -3.7180151589 -1.0792110699 1.3277909939 0 2.6308657604 0.6855227766 1.427672513 0 2.3382157017 0.8871034444 2.331660759 0 -2.7895332902 0.8763702206 -0.8935442876 0 -2.2812633884 1.7304063849 -0.6686450399 0 2.8617676539 -0.3966680113 1.3385205283 0 -3.0186705081 0.4268754617 -0.0076410539 0 -1.2315190123 2.8478860945 -0.3083117707 0 -1.1456420964 3.5067915275 -1.0102421189 0 3.0367937977 -1.6955535815 1.1238743516 0 2.486398507 -1.8790764953 0.3382808373 0 -3.062637297 -0.3690487438 1.3475052352 0 -2.198179358 -0.8105508369 1.2981557274 0 -0.5106456555 -0.4228796246 -2.5359512903 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF50 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.2748135506 23 23 23 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) -0.0223968888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410359 0.000000 1.459670 2.309874 0.000000 1.419781 2.308794 2.311089 0.000000 1.435616 2.325764 2.391227 2.373348 0.000000 2.494250 2.858333 2.926726 3.768926 1.553804 0.000000 2.712975 3.013510 1.715826 3.005290 3.980923 4.519863 0.000000 4.276808 4.437551 4.360098 3.302427 5.582463 6.760046 3.442548 0.000000 3.039966 3.548144 1.963695 4.192272 3.270427 2.813502 2.956753 6.188028 0.000000 4.361952 3.397296 5.042167 5.501707 4.157886 3.379614 5.935818 7.724688 5.029441 0.000000 3.497838 3.628916 2.677106 3.518121 4.848038 5.457712 0.987250 2.949138 3.884784 6.590338 0.000000 4.001223 3.822193 3.204552 4.214046 5.340500 5.751388 1.583663 3.530159 4.098134 6.446090 0.971326 0.000000 3.319395 3.426490 3.504667 4.675583 2.565740 1.022807 4.965933 7.496328 2.836107 3.101726 5.899593 6.057712 0.000000 3.400288 3.617017 3.145391 4.778404 2.930864 1.607530 4.498038 7.370102 1.986513 3.734162 5.441998 5.572484 1.018968 0.000000 3.370105 3.431684 2.998085 3.025857 4.789764 5.639207 1.675900 1.908299 4.578299 6.615098 1.110135 1.705433 6.208055 5.916412 0.000000 3.404801 3.082256 3.724264 4.777326 2.917103 1.608721 4.977970 7.396665 3.240176 2.130906 5.834748 5.863478 1.019497 1.637036 6.088508 0.000000 3.773558 4.131844 2.880323 5.026506 3.754429 2.891713 3.858186 7.120727 0.971795 4.927635 4.754732 4.853569 2.580074 1.574981 5.476695 3.024170 0.000000 4.367136 4.929983 3.408153 5.522513 4.201726 3.383422 4.415827 7.658248 1.542346 5.754557 5.307070 5.492572 3.104048 2.135853 6.067373 3.741567 0.966560 0.000000 3.544945 3.537629 3.687403 2.775361 4.909564 5.990322 2.817578 0.968313 5.497027 6.785934 2.434460 2.935452 6.680633 6.575109 1.328085 6.515649 6.396288 7.007968 0.000000 2.819021 3.003801 3.229851 1.858816 4.095784 5.302632 2.839986 1.557029 5.151962 6.333535 2.790128 3.412810 6.078268 6.064064 1.827270 5.978533 6.048567 6.634592 0.976613 0.000000 3.789223 2.863836 4.260601 5.032406 3.737238 2.897609 5.110659 7.192150 4.138873 0.966561 5.790900 5.631669 2.578363 3.013821 5.924476 1.572212 4.055045 4.925036 6.246014 5.838708 0.000000 3.050891 1.956501 3.660369 4.195719 3.252427 2.817156 4.422434 6.257399 3.963117 1.543683 5.057142 4.952680 2.828242 3.214292 5.077006 1.977254 4.110880 5.007592 5.312113 4.899834 0.971930 0.000000 2.015539 3.180428 2.684595 2.567453 0.965419 2.109835 4.307438 5.801043 3.516043 5.064237 5.177641 5.790139 3.094977 3.355378 5.136671 3.661233 4.022430 4.263018 5.253413 4.400454 4.647235 4.206951 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2741,-.5608,-.6714;.1291,-1.0865,.6293;.3762,.8895,-.5412;1.5019,-1.0094,-1.2255;-.8575,-.9356,-1.4714;-2.2082,-.4407,-.8839;1.6597,1.5009,.4194;4.4837,-.4374,.0738;-1.1512,2.0955,-.2789;-2.8139,-2.0561,2.0222;2.5302,1.624,.8686;2.3598,1.7833,1.8115;-2.9914,-.0614,-.3465;-2.7536,.9224,-.2293;3.0772,.6665,.7407;-2.8961,-.4996,.5691;-2.073,2.3356,-.0864;-2.335,2.9391,-.7945;3.6191,-.5222,.5016;3.0227,-.9223,-.1602;-2.4308,-1.1758,1.91;-1.4948,-1.3243,1.6942;-.7587,-.6827,-2.3979; 1.1638109 0.5382631 0.4950379 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017299821309 -784.017299821 1 7.814090355234e+02 -3.231327301131e+03 9.726378605155e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT2014.400S Wed Jun 28 19:47:43 2023 -24.66281 -24.65646 -24.65498 -19.20494 -19.18475 -19.17031 -19.14882 -19.14856 -19.13367 -6.86923 -1.21179 -1.16915 -1.16776 -1.10524 -1.09100 -1.05650 -1.03707 -1.03342 -1.02008 -0.60529 -0.59437 -0.58506 -0.58004 -0.57600 -0.57015 -0.55756 -0.55276 -0.53522 -0.51522 -0.50737 -0.45893 -0.45402 -0.43928 -0.42816 -0.42676 -0.42043 -0.41439 -0.41074 -0.40007 -0.39615 -0.38479 -0.37530 -0.36735 -0.34963 -0.34332 -0.33618 -0.01032 0.01317 0.02152 0.02407 0.06106 0.07309 0.07758 0.09683 0.10474 0.11236 0.12344 0.13219 0.13715 0.14483 0.14838 0.15389 0.15770 0.16403 0.16583 0.17007 0.17834 0.18268 0.18529 0.19877 0.20559 0.20725 0.21516 0.21980 0.23498 0.23674 0.24181 0.24997 0.25751 0.26582 0.26974 0.27404 0.27941 0.28425 0.29074 0.29370 0.31173 0.31419 0.32940 0.33485 0.34261 0.35722 0.37771 0.37983 0.39611 0.40401 0.41177 0.42937 0.47275 0.47638 0.47970 0.48945 0.49626 0.49766 0.50185 0.50838 0.52152 0.52765 0.53735 0.54937 0.55190 0.57626 0.58192 0.60114 0.61351 0.63502 0.64536 0.67107 0.68560 0.75283 0.88468 0.91380 0.92405 0.93775 0.94247 0.95684 0.97411 0.98452 0.99296 0.99930 1.01079 1.02357 1.03872 1.04380 1.05219 1.06251 1.07440 1.08700 1.11170 1.15536 1.18228 1.19109 1.20616 1.21807 1.25387 1.26155 1.27859 1.29775 1.29943 1.32328 1.34318 1.35805 1.37127 1.37391 1.38529 1.39977 1.41169 1.41680 1.42488 1.43073 1.43848 1.44879 1.45177 1.47310 1.48543 1.53135 1.53512 1.56065 1.58431 1.59072 1.63490 1.63774 1.66273 1.69620 1.70063 1.71984 1.72442 1.74019 1.78488 1.81678 1.83547 1.85225 1.90094 1.95984 1.97906 1.99002 2.00312 2.00390 2.02798 2.06457 2.12012 2.14530 2.15859 2.16518 2.21181 2.23060 2.25434 2.28873 2.32333 2.35265 2.39501 2.41178 2.48104 2.53390 2.60423 2.61150 2.62644 2.64345 2.66848 2.69364 2.69923 2.72168 2.76164 2.78253 2.82481 2.86666 3.09205 3.10156 3.10689 3.12603 3.14725 3.15537 3.16247 3.19488 3.20854 3.22953 3.26430 3.27347 3.28745 3.30166 3.31623 3.32432 3.45267 3.46447 3.50936 3.66577 3.67503 3.68992 3.76612 3.78347 3.79608 3.80287 3.82074 3.82232 3.83715 3.83981 3.85572 3.86325 3.87595 3.87956 3.89330 3.90456 3.91055 3.94527 3.95200 4.07854 4.19934 4.21338 4.35172 4.63837 4.65832 4.94491 4.95551 4.96165 5.04574 5.09536 5.15176 5.28478 5.30394 5.35739 5.37816 5.53907 5.58082 5.60079 5.60997 5.61311 5.67449 5.68734 5.81470 6.29887 6.30989 6.38697 6.41433 6.45789 6.54087 6.59610 6.61403 6.64210 14.53583 49.81948 49.84196 49.86164 49.87114 49.89819 49.95129 66.82511 66.83666 66.83809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.040006 -0.471895 -0.508344 -0.444210 -0.760895 0.520513 0.383702 0.357552 0.343325 0.338735 -0.507802 0.372288 -0.658115 0.484899 0.567299 0.490305 -0.649453 0.338845 -0.619822 0.360862 -0.653400 0.345276 0.330330 1.00000 3.2311 4.0414 0.2575 5.1807 -16.2665 -46.0809 -49.3801 7.4245 8.6613 -4.4622 20.9760 -8.8384 -12.1376 7.4245 8.6613 -4.4622 123.3102 18.6640 -10.3082 -26.8514 -1.7237 6.3717 3.5531 8.3406 9.2120 43.3474 -1009.6350 -483.2609 -354.6771 12.7319 -28.9860 1.8166 -77.0339 64.0146 10.6302 -280.1331 -319.9311 -116.5815 -29.4460 17.9959 53.3862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF50 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172998 RMSD=1.351e-09 Dipole=1.6620895,1.0945704,0.4402278 Quadrupole=13.7452422,-7.5901788,-6.1550634,-1.3500855,9.5727806,-5.5836818 PG=C01 [X(B1F3H13O6)] 0 0.1485547782 -0.6481159518 -0.6446236533 0 -0.4066833184 -1.104638079 0.5688059158 0 0.6753563885 0.6911398109 -0.4006732269 0 1.25560737 -1.4663185864 -0.9921249434 0 -0.8636161974 -0.6343882777 -1.6626190337 0 -2.0766787398 0.2670927846 -1.3018996648 0 1.8718275399 0.8516872265 0.8186456268 0 3.9500581684 -1.8923138999 0.8691890595 0 -0.4136588077 2.3241982587 -0.3435297853 0 -3.7180151589 -1.0792110699 1.3277909939 0 2.6308657604 0.6855227766 1.427672513 0 2.3382157017 0.8871034444 2.331660759 0 -2.7895332902 0.8763702206 -0.8935442876 0 -2.2812633884 1.7304063849 -0.6686450399 0 2.8617676539 -0.3966680113 1.3385205283 0 -3.0186705081 0.4268754617 -0.0076410539 0 -1.2315190123 2.8478860945 -0.3083117707 0 -1.1456420964 3.5067915275 -1.0102421189 0 3.0367937977 -1.6955535815 1.1238743516 0 2.486398507 -1.8790764953 0.3382808373 0 -3.062637297 -0.3690487438 1.3475052352 0 -2.198179358 -0.8105508369 1.2981557274 0 -0.5106456555 -0.4228796246 -2.5359512903 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1486,-.6481,-.6446;-.4067,-1.1046,.5688;.6754,.6911,-.4007;1.2556,-1.4663,-.9921;-.8636,-.6344,-1.6626;-2.0767,.2671,-1.3019;1.8718,.8517,.8186;3.9501,-1.8923,.8692;-.4137,2.3242,-.3435;-3.718,-1.0792,1.3278;2.6309,.6855,1.4277;2.3382,.8871,2.3317;-2.7895,.8764,-.8935;-2.2813,1.7304,-.6686;2.8618,-.3967,1.3385;-3.0187,.4269,-.0076;-1.2315,2.8479,-.3083;-1.1456,3.5068,-1.0102;3.0368,-1.6956,1.1239;2.4864,-1.8791,.3383;-3.0626,-.369,1.3475;-2.1982,-.8106,1.2982;-.5106,-.4229,-2.536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF50 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 693.2748135506 23 23 23 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) -0.0223968888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410359 0.000000 1.459670 2.309874 0.000000 1.419781 2.308794 2.311089 0.000000 1.435616 2.325764 2.391227 2.373348 0.000000 2.494250 2.858333 2.926726 3.768926 1.553804 0.000000 2.712975 3.013510 1.715826 3.005290 3.980923 4.519863 0.000000 4.276808 4.437551 4.360098 3.302427 5.582463 6.760046 3.442548 0.000000 3.039966 3.548144 1.963695 4.192272 3.270427 2.813502 2.956753 6.188028 0.000000 4.361952 3.397296 5.042167 5.501707 4.157886 3.379614 5.935818 7.724688 5.029441 0.000000 3.497838 3.628916 2.677106 3.518121 4.848038 5.457712 0.987250 2.949138 3.884784 6.590338 0.000000 4.001223 3.822193 3.204552 4.214046 5.340500 5.751388 1.583663 3.530159 4.098134 6.446090 0.971326 0.000000 3.319395 3.426490 3.504667 4.675583 2.565740 1.022807 4.965933 7.496328 2.836107 3.101726 5.899593 6.057712 0.000000 3.400288 3.617017 3.145391 4.778404 2.930864 1.607530 4.498038 7.370102 1.986513 3.734162 5.441998 5.572484 1.018968 0.000000 3.370105 3.431684 2.998085 3.025857 4.789764 5.639207 1.675900 1.908299 4.578299 6.615098 1.110135 1.705433 6.208055 5.916412 0.000000 3.404801 3.082256 3.724264 4.777326 2.917103 1.608721 4.977970 7.396665 3.240176 2.130906 5.834748 5.863478 1.019497 1.637036 6.088508 0.000000 3.773558 4.131844 2.880323 5.026506 3.754429 2.891713 3.858186 7.120727 0.971795 4.927635 4.754732 4.853569 2.580074 1.574981 5.476695 3.024170 0.000000 4.367136 4.929983 3.408153 5.522513 4.201726 3.383422 4.415827 7.658248 1.542346 5.754557 5.307070 5.492572 3.104048 2.135853 6.067373 3.741567 0.966560 0.000000 3.544945 3.537629 3.687403 2.775361 4.909564 5.990322 2.817578 0.968313 5.497027 6.785934 2.434460 2.935452 6.680633 6.575109 1.328085 6.515649 6.396288 7.007968 0.000000 2.819021 3.003801 3.229851 1.858816 4.095784 5.302632 2.839986 1.557029 5.151962 6.333535 2.790128 3.412810 6.078268 6.064064 1.827270 5.978533 6.048567 6.634592 0.976613 0.000000 3.789223 2.863836 4.260601 5.032406 3.737238 2.897609 5.110659 7.192150 4.138873 0.966561 5.790900 5.631669 2.578363 3.013821 5.924476 1.572212 4.055045 4.925036 6.246014 5.838708 0.000000 3.050891 1.956501 3.660369 4.195719 3.252427 2.817156 4.422434 6.257399 3.963117 1.543683 5.057142 4.952680 2.828242 3.214292 5.077006 1.977254 4.110880 5.007592 5.312113 4.899834 0.971930 0.000000 2.015539 3.180428 2.684595 2.567453 0.965419 2.109835 4.307438 5.801043 3.516043 5.064237 5.177641 5.790139 3.094977 3.355378 5.136671 3.661233 4.022430 4.263018 5.253413 4.400454 4.647235 4.206951 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2741,-.5608,-.6714;.1291,-1.0865,.6293;.3762,.8895,-.5412;1.5019,-1.0094,-1.2255;-.8575,-.9356,-1.4714;-2.2082,-.4407,-.8839;1.6597,1.5009,.4194;4.4837,-.4374,.0738;-1.1512,2.0955,-.2789;-2.8139,-2.0561,2.0222;2.5302,1.624,.8686;2.3598,1.7833,1.8115;-2.9914,-.0614,-.3465;-2.7536,.9224,-.2293;3.0772,.6665,.7407;-2.8961,-.4996,.5691;-2.073,2.3356,-.0864;-2.335,2.9391,-.7945;3.6191,-.5222,.5016;3.0227,-.9223,-.1602;-2.4308,-1.1758,1.91;-1.4948,-1.3243,1.6942;-.7587,-.6827,-2.3979; 1.1638109 0.5382631 0.4950379 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= 507 RedAO= T EigKep= 5.36D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022182743508 -784.055393755821 -0.033211012312 -784.055538181724 -0.000144425903 -784.055684174371 -0.000145992647 -784.055691284611 -0.000007110240 -784.055692081925 -0.000000797314 -784.055692098201 -0.000000016276 -784.055692105021 -0.000000006820 -784.055692105068 -0.000000000046 -784.055692105 9 7.812965512381e+02 -3.231548542006e+03 9.729331933922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1160.700S Wed Jun 28 19:50:27 2023 -24.66107 -24.65457 -24.65302 -19.20444 -19.18419 -19.17001 -19.14863 -19.14826 -19.13179 -6.85926 -1.20819 -1.16649 -1.16471 -1.10409 -1.08981 -1.05530 -1.03595 -1.03219 -1.01743 -0.60363 -0.59263 -0.58281 -0.57881 -0.57452 -0.56880 -0.55582 -0.55139 -0.53259 -0.51242 -0.50441 -0.45853 -0.45312 -0.43866 -0.42698 -0.42573 -0.42031 -0.41412 -0.41094 -0.39952 -0.39545 -0.38408 -0.37427 -0.36739 -0.34989 -0.34350 -0.33553 -0.01119 0.01281 0.02090 0.02313 0.05884 0.07148 0.07569 0.09448 0.10253 0.11101 0.11867 0.12907 0.13296 0.14120 0.14650 0.15027 0.15563 0.16199 0.16440 0.16793 0.17517 0.17643 0.18124 0.19256 0.20008 0.20320 0.21180 0.21662 0.22941 0.23154 0.23503 0.23847 0.24850 0.25744 0.26368 0.26886 0.27341 0.27572 0.27804 0.28491 0.29852 0.30362 0.31354 0.32221 0.33037 0.34476 0.35678 0.37001 0.38016 0.38665 0.39445 0.39675 0.40998 0.43559 0.45522 0.46495 0.46701 0.47105 0.47583 0.48177 0.49027 0.49706 0.50206 0.51455 0.51855 0.52202 0.52800 0.53662 0.54208 0.55608 0.56407 0.57856 0.60272 0.61901 0.63489 0.64576 0.66157 0.66334 0.67301 0.68233 0.69855 0.70663 0.71966 0.72739 0.73557 0.74413 0.77510 0.78119 0.79441 0.80364 0.81044 0.81370 0.82100 0.83680 0.84230 0.85047 0.85418 0.88327 0.88984 0.89713 0.92003 0.92314 0.94593 0.95027 0.96300 0.97109 0.98015 0.98048 0.99752 1.00545 1.00908 1.02411 1.03518 1.03820 1.05309 1.05837 1.07405 1.07633 1.09662 1.10434 1.11519 1.12083 1.12716 1.13415 1.15199 1.15987 1.16978 1.17592 1.18608 1.19467 1.20591 1.21415 1.22273 1.22507 1.24495 1.24779 1.26903 1.27814 1.29217 1.30454 1.31327 1.31910 1.33577 1.34402 1.34937 1.35562 1.35770 1.38431 1.39740 1.41599 1.41849 1.43074 1.43765 1.45097 1.45439 1.47142 1.47224 1.50346 1.51902 1.52772 1.53095 1.53294 1.54021 1.56430 1.57976 1.59157 1.59835 1.60999 1.61962 1.63074 1.64289 1.65627 1.67272 1.68024 1.68920 1.70279 1.71522 1.73504 1.76454 1.77315 1.78243 1.81359 1.84462 1.85360 1.86105 1.89273 1.91615 1.92995 1.96677 1.98862 2.01930 2.02804 2.06088 2.12634 2.15728 2.19109 2.22295 2.23021 2.24830 2.28195 2.30198 2.31145 2.35953 2.43841 2.50888 2.52324 2.58070 2.66269 2.70431 2.72272 2.72666 2.75034 2.75873 2.76882 2.77308 2.78039 2.79208 2.80012 2.84511 2.87488 2.92120 2.97002 2.98297 3.01968 3.03255 3.11295 3.13141 3.15391 3.16320 3.19231 3.20565 3.22251 3.25052 3.28162 3.31243 3.31822 3.32654 3.34124 3.34999 3.36633 3.37826 3.40933 3.41445 3.42236 3.42764 3.44340 3.45232 3.46715 3.47230 3.47585 3.50769 3.53605 3.55131 3.60496 3.61137 3.69396 3.70398 3.71815 3.73555 3.76719 3.86385 3.86872 3.88655 3.98333 4.00261 4.01602 4.06025 4.08012 4.08795 4.09511 4.10108 4.13986 4.15505 4.15956 4.18198 4.23445 4.26190 4.28654 4.29345 4.31104 4.32453 4.34183 4.35587 4.41914 4.59195 4.59851 4.60330 4.64095 4.64716 4.66107 4.67650 4.68905 4.71190 4.71557 4.75419 4.76306 4.77256 4.79204 4.80909 4.82872 4.84971 4.87674 4.88310 4.88855 4.90340 4.93226 4.95768 4.97485 5.00576 5.01255 5.04939 5.05573 5.06122 5.07366 5.07862 5.08984 5.09415 5.11324 5.12249 5.12742 5.17842 5.18565 5.19837 5.21021 5.24401 5.25094 5.26873 5.27579 5.28231 5.29979 5.32107 5.33318 5.34213 5.37372 5.40009 5.40302 5.40745 5.41715 5.42406 5.45473 5.48492 5.50233 5.52641 5.55566 5.56991 5.57741 5.58476 5.59819 5.60710 5.62152 5.66638 5.70260 5.70905 5.73318 5.73944 5.74217 5.78450 5.84487 5.87122 5.90063 5.91003 5.96811 6.14195 6.43844 6.44250 6.47832 6.52980 6.58016 6.61049 6.64117 6.65071 6.65693 6.65782 6.67177 6.69921 6.70660 6.73006 6.74767 6.76378 6.78133 6.79953 6.84569 6.88020 6.89644 6.92849 6.94300 6.97604 6.98370 6.98797 6.99977 7.01909 7.03500 7.05779 7.09426 7.10469 7.12559 7.15382 7.20241 7.29522 7.34813 7.38642 7.44116 7.46103 7.65732 8.03788 8.05800 14.34108 14.35491 14.36573 14.36902 14.37180 14.38476 14.38744 14.38922 14.40461 14.41009 14.42286 14.44562 14.45248 14.45507 14.45887 14.46676 14.47478 14.53579 14.63862 14.66192 14.66269 14.67491 14.79322 14.88151 14.89894 14.95549 14.97074 15.01629 15.05144 15.06105 16.03248 19.33842 19.34843 19.36184 19.36621 19.39162 19.40385 19.41755 19.43132 19.47922 19.52851 19.54656 19.56906 19.57530 19.64013 19.65998 49.92771 49.96957 49.99620 50.03790 50.04108 50.16750 66.97684 67.05465 67.06439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.410109 -0.544636 -0.565261 -0.499651 -0.988007 0.621888 0.448285 0.310029 0.409131 0.302553 -0.590665 0.321880 -0.798222 0.574185 0.717420 0.580402 -0.723266 0.303858 -0.676649 0.400097 -0.722845 0.407604 0.301763 1.00000 3.1499 4.1147 0.4301 5.1998 -15.1245 -45.7755 -48.9725 7.2524 8.5313 -4.2087 21.4997 -9.1513 -12.3483 7.2524 8.5313 -4.2087 120.6891 19.2938 -9.4581 -26.1240 -0.6395 8.1935 3.1826 8.3823 9.3715 42.2987 -991.4966 -482.6045 -352.7461 12.8311 -26.3225 1.6609 -74.4053 61.7518 11.1157 -276.3586 -315.3797 -116.8488 -29.0443 17.9163 52.3334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF50 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556921 RMSD=6.356e-09 Dipole=1.6282113,1.131866,0.5028784 Quadrupole=13.9886732,-7.6818672,-6.306806,-1.6766195,9.6203761,-5.4349408 PG=C01 [X(B1F3H13O6)] 0 0.1485547782 -0.6481159518 -0.6446236533 0 -0.4066833184 -1.104638079 0.5688059158 0 0.6753563885 0.6911398109 -0.4006732269 0 1.25560737 -1.4663185864 -0.9921249434 0 -0.8636161974 -0.6343882777 -1.6626190337 0 -2.0766787398 0.2670927846 -1.3018996648 0 1.8718275399 0.8516872265 0.8186456268 0 3.9500581684 -1.8923138999 0.8691890595 0 -0.4136588077 2.3241982587 -0.3435297853 0 -3.7180151589 -1.0792110699 1.3277909939 0 2.6308657604 0.6855227766 1.427672513 0 2.3382157017 0.8871034444 2.331660759 0 -2.7895332902 0.8763702206 -0.8935442876 0 -2.2812633884 1.7304063849 -0.6686450399 0 2.8617676539 -0.3966680113 1.3385205283 0 -3.0186705081 0.4268754617 -0.0076410539 0 -1.2315190123 2.8478860945 -0.3083117707 0 -1.1456420964 3.5067915275 -1.0102421189 0 3.0367937977 -1.6955535815 1.1238743516 0 2.486398507 -1.8790764953 0.3382808373 0 -3.062637297 -0.3690487438 1.3475052352 0 -2.198179358 -0.8105508369 1.2981557274 0 -0.5106456555 -0.4228796246 -2.5359512903