Gaussian 16 GINC-CIBELES2-324 LAMSABHI Optimization acidity/ CONF5 water EM64L-G16RevC.01 6-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5162941/Gau-13979.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5162941/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4265 1.4149 1.4344 1.4457 1.8909 1.9373 0.9644 1.8061 1.8533 0.9814 0.9792 1.884 1.8437 0.98 0.9826 0.9707 1.873 1.8259 0.9711 0.9799 1.8562 0.9791 0.965 0.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 1 1 6 6 7 16 11 11 14 13 13 15 2 4 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 20 14 15 15 15 21 21 12 10 11 17 17 9 19 19 9 21 21 109.0139 107.5163 108.3407 107.6812 112.1784 111.9757 125.8717 120.7091 111.9593 115.677 120.1764 115.549 106.3477 84.45 164.9266 102.7881 91.9346 93.5246 102.6884 95.8556 99.4159 164.5038 160.3592 99.7511 103.0424 92.456 98.7195 104.9673 109.5526 89.8046 91.4808 104.3379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 18 10 10 5 12 5 18 10 10 5 12 7 9 11 15 17 21 7 9 11 15 17 21 18 20 16 12 16 20 18 20 16 12 16 20 8 4 1 1 9 5 8 4 1 1 9 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9671 167.6479 166.0696 174.4692 171.8407 175.7952 184.7079 184.4342 176.1765 184.3479 176.7235 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 7 7 1 1 6 6 17 17 20 20 16 16 11 11 14 14 14 14 15 15 13 13 15 15 7 7 19 19 11 15 15 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 10 10 12 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 16 16 16 16 16 16 18 18 18 18 18 18 16 16 20 20 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 14 14 13 13 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 8 11 8 11 8 11 9 19 9 19 9 19 11 17 9 21 13 21 13 21 8 17 8 17 8 9 8 9 8 21 8 21 4 4 2 2 -164.4693 -48.0058 73.1948 59.4741 176.8088 -59.4192 158.2444 23.0241 -75.917 37.8602 -97.3602 163.6988 -83.3505 141.4292 42.4881 -11.6449 18.0079 87.1576 -12.8414 -143.2296 116.7714 -28.4918 -128.4907 -86.7053 161.156 138.0396 25.9009 33.3058 -78.8329 72.2238 -22.6201 51.1941 -53.1436 -85.2475 11.1302 17.5422 113.9199 -114.1 -11.1448 -20.8982 82.057 82.9622 -6.071 -20.4233 -109.4565 -33.0247 57.2046 75.1126 165.3419 28.9445 -63.8447 28.9105 -72.1394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 670.7638857937 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00387 0.00607 0.00863 0.00960 0.01030 0.01640 0.02096 0.02206 0.02542 0.02791 0.03157 0.03439 0.03738 0.03992 0.04046 0.04196 0.04732 0.04757 0.05008 0.05146 0.05374 0.05472 0.05703 0.05936 0.06123 0.06168 0.06393 0.06630 0.07146 0.07294 0.07582 0.08097 0.08342 0.08532 0.09150 0.10010 0.11505 0.13297 0.13467 0.14376 0.17140 0.17785 0.36263 0.37439 0.38692 0.43230 0.44245 0.45854 0.47046 0.48318 0.49281 0.49587 0.50119 0.50716 0.52478 0.54403 0.54534 Linear search 1 2 0.00012281 0.00000003 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.69573 2.67387 2.71058 2.73191 3.57321 3.66102 1.82249 3.41297 3.50228 1.85466 1.85039 3.56030 3.48416 1.85196 1.85685 1.83438 3.53954 3.45044 1.83511 1.85175 3.50771 1.85023 1.82367 1.85197 1.90265 1.87651 1.89090 1.87939 1.95788 1.95434 2.19688 2.10677 1.95406 2.01894 2.09747 2.01671 1.85612 1.47393 2.87851 1.79399 1.60456 1.63231 1.79225 1.67300 1.73513 2.87113 2.79880 1.74099 1.79843 1.61366 1.72298 1.83203 1.91205 1.56739 1.59664 1.82104 3.04427 3.00139 2.92601 2.89846 3.04506 2.99919 3.06820 3.22376 3.21898 3.07486 3.21748 3.08441 -2.87053 -0.83786 1.27749 1.03802 3.08590 -1.03706 2.76189 0.40185 -1.32500 0.66079 -1.69926 2.85708 -1.45474 2.46840 0.74156 -0.20324 0.31430 1.52119 -0.22412 -2.49983 2.03805 -0.49728 -2.24259 -1.51329 2.81270 2.40925 0.45206 0.58130 -1.37589 1.26054 -0.39480 0.89351 -0.92753 -1.48785 0.19426 0.30617 1.98828 -1.99142 -0.19451 -0.36474 1.43217 1.44796 -0.10596 -0.35645 -1.91038 -0.57639 0.99841 1.31096 2.88576 0.50518 -1.11430 0.50458 -1.25907 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00004 0.00002 -0.00018 0.00020 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00009 0.00011 -0.00004 -0.00003 -0.00002 0.00017 0.00005 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00003 -0.00010 0.00007 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00011 -0.00005 0.00004 -0.00007 -0.00005 -0.00003 -0.00012 0.00001 0.00005 -0.00014 0.00003 -0.00003 -0.00003 -0.00004 -0.00009 -0.00014 -0.00007 0.00001 0.00001 0.00014 -0.00038 0.00002 0.00014 0.00014 0.00039 0.00008 -0.00046 -0.00002 0.00001 -0.00009 -0.00034 0.00012 0.00013 0.00018 0.00013 0.00012 0.00012 -0.00000 -0.00017 -0.00002 0.00007 -0.00009 0.00006 0.00008 -0.00008 0.00007 -0.00040 -0.00052 -0.00003 -0.00006 -0.00004 -0.00008 0.00001 -0.00002 -0.00016 -0.00001 -0.00027 -0.00012 -0.00022 -0.00007 0.00002 0.00005 0.00043 0.00043 0.00005 -0.00007 0.00008 -0.00003 -0.00012 -0.00015 -0.00018 -0.00021 -0.00003 0.00007 -0.00000 0.00009 -0.00007 -0.00002 -0.00019 -0.00014 0.00038 0.00046 0.00021 0.00024 -0.00004 -0.00007 -0.00004 0.00002 -0.00018 0.00020 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00009 0.00011 -0.00004 -0.00003 -0.00002 0.00017 0.00005 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00003 -0.00010 0.00007 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00011 -0.00005 0.00004 -0.00007 -0.00005 -0.00003 -0.00012 0.00001 0.00005 -0.00014 0.00003 -0.00003 -0.00003 -0.00004 -0.00009 -0.00014 -0.00007 0.00001 0.00001 0.00014 -0.00038 0.00002 0.00014 0.00014 0.00039 0.00008 -0.00046 -0.00002 0.00001 -0.00009 -0.00034 0.00012 0.00013 0.00018 0.00013 0.00012 0.00012 -0.00000 -0.00017 -0.00002 0.00007 -0.00009 0.00006 0.00008 -0.00008 0.00007 -0.00040 -0.00052 -0.00003 -0.00006 -0.00004 -0.00008 0.00001 -0.00002 -0.00016 -0.00001 -0.00027 -0.00012 -0.00022 -0.00007 0.00002 0.00005 0.00043 0.00043 0.00005 -0.00007 0.00008 -0.00003 -0.00012 -0.00015 -0.00018 -0.00021 -0.00003 0.00007 -0.00000 0.00009 -0.00007 -0.00002 -0.00019 -0.00014 0.00038 0.00046 0.00021 0.00024 2.69569 2.67380 2.71054 2.73193 3.57303 3.66122 1.82248 3.41301 3.50225 1.85466 1.85037 3.56022 3.48427 1.85193 1.85682 1.83436 3.53971 3.45049 1.83508 1.85170 3.50772 1.85022 1.82366 1.85195 1.90262 1.87659 1.89085 1.87937 1.95787 1.95437 2.19678 2.10685 1.95410 2.01895 2.09744 2.01679 1.85610 1.47382 2.87846 1.79403 1.60449 1.63227 1.79222 1.67287 1.73514 2.87118 2.79866 1.74101 1.79840 1.61363 1.72293 1.83194 1.91192 1.56731 1.59665 1.82105 3.04441 3.00101 2.92603 2.89860 3.04520 2.99958 3.06828 3.22330 3.21897 3.07487 3.21739 3.08407 -2.87041 -0.83773 1.27767 1.03814 3.08602 -1.03694 2.76188 0.40168 -1.32502 0.66086 -1.69935 2.85714 -1.45466 2.46832 0.74162 -0.20364 0.31378 1.52116 -0.22418 -2.49987 2.03797 -0.49727 -2.24261 -1.51345 2.81270 2.40897 0.45193 0.58108 -1.37596 1.26056 -0.39474 0.89394 -0.92710 -1.48780 0.19419 0.30625 1.98824 -1.99154 -0.19466 -0.36492 1.43196 1.44793 -0.10589 -0.35646 -1.91028 -0.57645 0.99839 1.31077 2.88562 0.50556 -1.11384 0.50480 -1.25883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000636 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.949950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4265 1.4149 1.4344 1.4457 1.8909 1.9373 0.9644 1.8061 1.8533 0.9814 0.9792 1.884 1.8437 0.98 0.9826 0.9707 1.873 1.8259 0.9711 0.9799 1.8562 0.9791 0.965 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 1 1 6 6 7 16 11 11 14 13 13 15 2 4 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 20 14 15 15 15 21 21 12 10 11 17 17 9 19 19 9 21 21 109.0139 107.5163 108.3407 107.6812 112.1784 111.9757 125.8717 120.7091 111.9593 115.677 120.1764 115.549 106.3477 84.45 164.9266 102.7881 91.9346 93.5246 102.6884 95.8556 99.4159 164.5038 160.3592 99.7511 103.0424 92.456 98.7195 104.9673 109.5526 89.8046 91.4808 104.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 18 10 10 5 12 5 18 10 10 5 7 9 11 15 17 21 7 9 11 15 17 18 20 16 12 16 20 18 20 16 12 16 8 4 1 1 9 5 8 4 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.4239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9671 167.6479 166.0696 174.4692 171.8407 175.7952 184.7079 184.4342 176.1765 184.3479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 7 7 1 1 6 6 17 17 20 20 16 16 11 11 14 14 14 14 15 15 13 13 15 15 7 7 19 19 11 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 10 10 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 16 16 16 16 16 16 18 18 18 18 18 18 16 16 20 20 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 14 14 13 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 8 11 8 11 8 11 9 19 9 19 9 19 11 17 9 21 13 21 13 21 8 17 8 17 8 9 8 9 8 21 8 21 4 4 2 -164.4693 -48.0058 73.1948 59.4741 176.8088 -59.4192 158.2444 23.0241 -75.917 37.8602 -97.3602 163.6988 -83.3505 141.4292 42.4881 -11.6449 18.0079 87.1576 -12.8414 -143.2296 116.7714 -28.4918 -128.4907 -86.7053 161.156 138.0396 25.9009 33.3058 -78.8329 72.2238 -22.6201 51.1941 -53.1436 -85.2475 11.1302 17.5422 113.9199 -114.1 -11.1448 -20.8982 82.057 82.9622 -6.071 -20.4233 -109.4565 -33.0247 57.2046 75.1126 165.3419 28.9445 -63.8447 28.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0224105341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -782.674576353367 -782.813971498279 -0.139395144913 -783.147609100627 -0.333637602348 -783.147683607554 -0.000074506926 -783.148346875741 -0.000663268187 -783.148353341520 -0.000006465780 -783.148354303204 -0.000000961684 -783.148354458545 -0.000000155341 -783.148354458962 -0.000000000417 -783.148354459097 -0.000000000135 -783.148354459105 -0.000000000008 -783.148354459 11 7.806517633879e+02 -3.213944171595e+03 9.793941832815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1046.300S Thu Jul 6 12:21:10 2023 -24.64047 -24.63678 -24.63470 -19.12159 -19.11790 -19.11593 -19.11498 -19.11163 -19.10851 -6.84979 -1.19126 -1.14925 -1.14531 -1.01782 -1.01190 -1.00466 -0.99869 -0.99790 -0.98561 -0.57131 -0.53680 -0.52510 -0.52318 -0.51874 -0.51807 -0.51204 -0.49330 -0.48868 -0.43436 -0.42119 -0.41308 -0.40831 -0.40337 -0.40007 -0.39689 -0.38812 -0.38149 -0.37625 -0.36336 -0.35051 -0.32265 -0.31808 -0.31638 -0.31515 -0.31202 -0.30756 -0.00091 0.02936 0.02982 0.03535 0.07807 0.07961 0.09171 0.09983 0.11487 0.13139 0.13875 0.14266 0.15197 0.15199 0.15901 0.16720 0.17853 0.18676 0.18971 0.20044 0.20400 0.20785 0.21953 0.22964 0.23664 0.24125 0.24551 0.25318 0.25973 0.26112 0.26925 0.27128 0.27469 0.27778 0.28328 0.28995 0.29263 0.30239 0.31096 0.31931 0.32461 0.34340 0.36298 0.37293 0.38002 0.40008 0.40659 0.43615 0.44351 0.46417 0.47583 0.49030 0.50061 0.50953 0.52205 0.52812 0.53290 0.54089 0.55562 0.56745 0.58212 0.58509 0.59252 0.62827 0.63334 0.65170 0.66470 0.68552 0.69368 0.76418 0.94084 0.96419 0.96941 0.98276 0.98967 1.00361 1.02142 1.02544 1.03516 1.05005 1.05739 1.06575 1.07228 1.08648 1.09804 1.10368 1.12477 1.13239 1.15179 1.18731 1.24456 1.24732 1.26829 1.27962 1.29710 1.30646 1.34334 1.34629 1.35662 1.36050 1.36339 1.37377 1.38810 1.39336 1.40452 1.41947 1.42308 1.43175 1.43275 1.45214 1.45309 1.47248 1.48236 1.48458 1.50160 1.51512 1.52169 1.54623 1.57031 1.58272 1.62552 1.64502 1.65136 1.70308 1.71670 1.73715 1.77020 1.79554 1.81976 1.82530 1.97434 2.03223 2.04053 2.06438 2.10852 2.15477 2.20797 2.22842 2.24867 2.28970 2.29931 2.31733 2.36927 2.37995 2.38908 2.43352 2.48629 2.57705 2.64100 2.68923 2.69429 2.71533 2.72118 2.73169 2.74385 2.76674 2.79669 2.81884 3.06970 3.09257 3.09724 3.11868 3.13362 3.13769 3.14460 3.14760 3.15025 3.16318 3.18549 3.20824 3.22996 3.31815 3.33267 3.35154 3.38719 3.39410 3.52680 3.66793 3.72626 3.72979 3.75815 3.79199 3.80623 3.81075 3.81589 3.83685 3.84420 3.85232 3.87119 3.89495 3.91635 3.92189 3.93795 3.94428 3.95611 3.95813 3.97713 4.10010 4.21880 4.23840 4.35670 4.65131 4.66072 5.02325 5.02685 5.04408 5.05902 5.08282 5.09679 5.32197 5.36447 5.38166 5.42751 5.45982 5.48791 5.57422 5.67843 5.68260 5.70275 5.74561 5.77085 6.31026 6.32727 6.34236 6.38805 6.42514 6.45057 6.47261 6.61164 6.64102 14.54669 49.89215 49.90739 49.91871 49.93405 49.95058 49.97416 66.83118 66.84941 66.85484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.052917 -0.518265 -0.449108 -0.493624 -0.854904 0.341232 0.410733 0.371001 0.404701 -0.731516 0.389062 -0.733283 0.326145 0.323730 0.374565 -0.780870 0.395205 -0.735392 0.314752 -0.810840 0.403759 -1.00000 7.10066458e-01 1.78871491e+00 -1.67721409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8048 4.5465 -4.2631 6.4885 -98.7855 -75.8971 -74.3123 -3.5658 -2.7621 -9.8814 -15.7872 7.1012 8.6860 -3.5658 -2.7621 -9.8814 24.6633 58.0015 -4.9261 9.2433 -5.8535 -16.5578 32.9431 19.8744 -19.3644 -1.1472 -1536.8535 -925.4809 -521.8037 21.9755 13.5432 -75.6740 -97.2016 -22.9156 0.4902 -355.4955 -306.1262 -228.0387 -18.8292 19.7352 -16.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1483545 3.718E-9 1.491E-5 -9.2781507,10.4174092,-1.1392586,7.2406502,2.5490463,-3.4660329 C01 [X(B1F3H11O6)] -1.3861083 -2.0550995 0.6099279 -0.000007452 0.000032630 -0.000016945 -0.000006574 -0.000020146 0.000015144 0.000026206 -0.000007958 -0.000009514 -0.000003828 -0.000009438 0.000036229 -0.000015385 -0.000014087 0.000015100 0.000007281 -0.000000357 -0.000004946 0.000011522 -0.000004508 -0.000008390 -0.000003305 -0.000010338 -0.000002775 0.000020645 -0.000006714 -0.000022803 -0.000008799 -0.000013247 0.000020441 -0.000000688 0.000017670 -0.000005758 -0.000003331 -0.000000829 -0.000014228 -0.000011226 -0.000001040 -0.000026300 -0.000003790 -0.000003637 -0.000048363 0.000001521 0.000009401 0.000034677 0.000003931 0.000005051 0.000010875 0.000010524 0.000003318 0.000003617 -0.000007121 0.000009288 0.000023052 0.000009841 0.000003604 -0.000011315 -0.000012534 0.000018179 0.000004995 -0.000007437 -0.000006840 0.000007207 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; Gaussian 16 GINC-CIBELES2-324 LAMSABHI Optimization acidity/ CONF5 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; Optimization acidity/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 16 18 20 2 3 4 5 13 14 6 7 17 18 16 20 18 20 11 14 15 16 13 15 21 17 19 21 1.4265 1.4149 1.4344 1.4457 1.8909 1.9373 0.9644 1.8061 1.8533 0.9814 0.9792 1.884 1.8437 0.98 0.9826 0.9707 1.873 1.8259 0.9711 0.9799 1.8562 0.9791 0.965 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 1 1 6 6 7 16 11 11 14 13 13 15 2 4 8 8 11 7 7 9 8 8 9 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 13 14 6 7 17 7 17 17 20 14 15 15 15 21 21 12 10 11 17 17 9 19 19 9 21 21 109.0139 107.5163 108.3407 107.6812 112.1784 111.9757 125.8717 120.7091 111.9593 115.677 120.1764 115.549 106.3477 84.45 164.9266 102.7881 91.9346 93.5246 102.6884 95.8556 99.4159 164.5038 160.3592 99.7511 103.0424 92.456 98.7195 104.9673 109.5526 89.8046 91.4808 104.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 18 10 10 5 12 5 18 10 10 5 12 7 9 11 15 17 21 7 9 11 15 17 21 18 20 16 12 16 20 18 20 16 12 16 20 8 4 1 1 9 5 8 4 1 1 9 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9671 167.6479 166.0696 174.4692 171.8407 175.7952 184.7079 184.4342 176.1765 184.3479 176.7235 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 7 7 1 1 6 6 17 17 20 20 16 16 11 11 14 14 14 14 15 15 13 13 15 15 7 7 19 19 11 15 15 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 10 10 12 12 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 13 14 16 16 16 16 16 16 18 18 18 18 18 18 16 16 20 20 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 14 14 13 13 13 13 13 14 14 14 6 7 17 6 7 17 6 7 17 12 10 8 11 8 11 8 11 9 19 9 19 9 19 11 17 9 21 13 21 13 21 8 17 8 17 8 9 8 9 8 21 8 21 4 4 2 2 -164.4693 -48.0058 73.1948 59.4741 176.8088 -59.4192 158.2444 23.0241 -75.917 37.8602 -97.3602 163.6988 -83.3505 141.4292 42.4881 -11.6449 18.0079 87.1576 -12.8414 -143.2296 116.7714 -28.4918 -128.4907 -86.7053 161.156 138.0396 25.9009 33.3058 -78.8329 72.2238 -22.6201 51.1941 -53.1436 -85.2475 11.1302 17.5422 113.9199 -114.1 -11.1448 -20.8982 82.057 82.9622 -6.071 -20.4233 -109.4565 -33.0247 57.2046 75.1126 165.3419 28.9445 -63.8447 28.9105 -72.1394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00036 0.00039 0.00104 0.00135 0.00185 0.00226 0.00237 0.00293 0.00314 0.00460 0.00523 0.00585 0.00664 0.00702 0.00808 0.00828 0.00933 0.01013 0.01102 0.01141 0.01173 0.01250 0.01336 0.01415 0.01483 0.01544 0.01620 0.01667 0.01770 0.01824 0.02818 0.04970 0.05177 0.05411 0.05604 0.05851 0.06046 0.06889 0.07988 0.08969 0.10844 0.19638 0.22200 0.24666 0.35957 0.38230 0.40968 0.42104 0.43954 0.44603 0.45376 0.45870 0.46219 0.49540 0.52675 0.52733 Angle between quadratic step and forces= 72.07 degrees. 1 2 3 0.00196078 0.00001097 0.00000000 0.00003086 0.00000545 0.00000545 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.69573 2.67387 2.71058 2.73191 3.57321 3.66102 1.82249 3.41297 3.50228 1.85466 1.85039 3.56030 3.48416 1.85196 1.85685 1.83438 3.53954 3.45044 1.83511 1.85175 3.50771 1.85023 1.82367 1.85197 1.90265 1.87651 1.89090 1.87939 1.95788 1.95434 2.19688 2.10677 1.95406 2.01894 2.09747 2.01671 1.85612 1.47393 2.87851 1.79399 1.60456 1.63231 1.79225 1.67300 1.73513 2.87113 2.79880 1.74099 1.79843 1.61366 1.72298 1.83203 1.91205 1.56739 1.59664 1.82104 3.04427 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-0.00085 -0.00033 0.00007 0.00063 0.00011 0.00092 -0.00030 0.00108 0.00093 0.00005 0.00024 -0.00018 -0.00001 -0.00069 -0.00063 0.00408 0.00420 0.00433 0.00307 0.00308 0.00320 0.00076 -0.00186 0.00011 0.00107 -0.00155 0.00042 0.00088 -0.00174 0.00022 -0.01432 -0.01372 -0.00152 -0.00207 -0.00225 -0.00280 -0.00089 -0.00145 0.00202 0.00490 0.00015 0.00303 0.00099 0.00386 0.00022 -0.00051 0.00196 0.00191 0.00198 0.00186 0.00213 0.00200 -0.00219 -0.00200 -0.00203 -0.00185 -0.00147 -0.00051 -0.00155 -0.00059 -0.00148 -0.00201 -0.00240 -0.00293 0.01012 0.01071 0.01025 0.01027 0.00011 -0.00007 -0.00032 0.00009 -0.00320 0.00444 -0.00002 0.00040 -0.00054 -0.00002 -0.00006 0.00050 0.00092 -0.00008 -0.00001 -0.00012 0.00149 -0.00045 0.00005 -0.00014 -0.00014 0.00002 0.00000 -0.00002 -0.00010 0.00016 -0.00027 0.00008 -0.00002 0.00015 -0.00309 0.00331 0.00015 -0.00002 -0.00047 0.00161 -0.00026 -0.00131 -0.00085 0.00013 -0.00064 0.00027 0.00006 -0.00012 -0.00001 0.00334 -0.00391 0.00037 0.00004 0.00061 -0.00036 -0.00016 -0.00260 -0.00085 -0.00033 0.00007 0.00063 0.00011 0.00091 -0.00029 0.00108 0.00092 0.00005 0.00024 -0.00018 -0.00001 -0.00069 -0.00062 0.00407 0.00420 0.00432 0.00308 0.00308 0.00322 0.00076 -0.00186 0.00011 0.00107 -0.00155 0.00042 0.00088 -0.00175 0.00022 -0.01432 -0.01371 -0.00152 -0.00208 -0.00225 -0.00281 -0.00089 -0.00145 0.00203 0.00490 0.00015 0.00302 0.00099 0.00386 0.00022 -0.00051 0.00196 0.00191 0.00200 0.00186 0.00213 0.00199 -0.00220 -0.00202 -0.00203 -0.00185 -0.00147 -0.00051 -0.00155 -0.00059 -0.00147 -0.00201 -0.00239 -0.00293 0.01011 0.01070 0.01025 0.01028 2.69584 2.67379 2.71026 2.73200 3.57001 3.66546 1.82247 3.41337 3.50173 1.85464 1.85033 3.56081 3.48508 1.85189 1.85683 1.83426 3.54103 3.44999 1.83515 1.85161 3.50758 1.85026 1.82367 1.85195 1.90255 1.87667 1.89063 1.87947 1.95787 1.95449 2.19378 2.11009 1.95421 2.01893 2.09700 2.01832 1.85586 1.47262 2.87766 1.79412 1.60392 1.63258 1.79231 1.67288 1.73513 2.87447 2.79489 1.74136 1.79847 1.61427 1.72262 1.83187 1.90945 1.56654 1.59631 1.82111 3.04490 3.00150 2.92692 2.89817 3.04614 3.00011 3.06825 3.22400 3.21880 3.07485 3.21679 3.08378 -2.86646 -0.83366 1.28181 1.04109 3.08898 -1.03384 2.76265 0.39999 -1.32489 0.66186 -1.70080 2.85750 -1.45386 2.46666 0.74178 -0.21756 0.30058 1.51967 -0.22620 -2.50207 2.03524 -0.49816 -2.24404 -1.51126 2.81761 2.40939 0.45508 0.58228 -1.37203 1.26077 -0.39531 0.89547 -0.92562 -1.48585 0.19611 0.30830 1.99027 -1.99362 -0.19653 -0.36677 1.43031 1.44649 -0.10646 -0.35801 -1.91097 -0.57786 0.99640 1.30857 2.88283 0.51529 -1.10360 0.51483 -1.24879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.008317 0.001962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.020196e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7638857937 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224105341 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354459133 -783.148354459 1 7.806517613371e+02 -3.213944164920e+03 9.793941786573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.26D+01 1.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.82D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.56D-02 2.34D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.39D-04 9.24D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.68D-07 4.53D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.94D-10 2.15D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.77D-13 8.23D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.56D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.677 -0.651 86.549 -1.300 -0.493 83.113 81.094 -0.238 80.735 -1.316 -0.529 77.890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7505.500S Thu Jul 6 12:39:05 2023 -24.64047 -24.63678 -24.63470 -19.12159 -19.11790 -19.11593 -19.11498 -19.11163 -19.10851 -6.84979 -1.19126 -1.14925 -1.14531 -1.01782 -1.01190 -1.00466 -0.99869 -0.99790 -0.98561 -0.57131 -0.53680 -0.52510 -0.52318 -0.51874 -0.51807 -0.51204 -0.49330 -0.48868 -0.43436 -0.42119 -0.41308 -0.40831 -0.40337 -0.40007 -0.39689 -0.38812 -0.38149 -0.37625 -0.36336 -0.35051 -0.32265 -0.31808 -0.31638 -0.31515 -0.31202 -0.30756 -0.00091 0.02936 0.02982 0.03535 0.07807 0.07961 0.09171 0.09983 0.11487 0.13139 0.13875 0.14266 0.15197 0.15199 0.15901 0.16720 0.17853 0.18676 0.18971 0.20044 0.20400 0.20785 0.21953 0.22964 0.23664 0.24125 0.24551 0.25318 0.25973 0.26112 0.26925 0.27128 0.27469 0.27778 0.28328 0.28995 0.29263 0.30239 0.31096 0.31931 0.32461 0.34340 0.36298 0.37293 0.38002 0.40008 0.40659 0.43615 0.44351 0.46417 0.47583 0.49030 0.50061 0.50953 0.52205 0.52812 0.53290 0.54089 0.55562 0.56745 0.58212 0.58509 0.59252 0.62827 0.63334 0.65170 0.66470 0.68552 0.69368 0.76418 0.94084 0.96419 0.96941 0.98276 0.98967 1.00361 1.02142 1.02544 1.03516 1.05005 1.05739 1.06575 1.07228 1.08648 1.09804 1.10368 1.12477 1.13239 1.15179 1.18731 1.24456 1.24732 1.26829 1.27962 1.29710 1.30646 1.34334 1.34629 1.35662 1.36050 1.36339 1.37377 1.38810 1.39336 1.40452 1.41947 1.42308 1.43175 1.43275 1.45214 1.45309 1.47248 1.48236 1.48458 1.50160 1.51512 1.52169 1.54623 1.57031 1.58272 1.62552 1.64502 1.65136 1.70308 1.71670 1.73715 1.77020 1.79554 1.81976 1.82530 1.97434 2.03223 2.04053 2.06438 2.10852 2.15477 2.20797 2.22842 2.24867 2.28970 2.29931 2.31733 2.36927 2.37995 2.38908 2.43352 2.48629 2.57705 2.64100 2.68923 2.69429 2.71533 2.72118 2.73169 2.74385 2.76674 2.79669 2.81884 3.06970 3.09257 3.09724 3.11868 3.13362 3.13769 3.14460 3.14760 3.15025 3.16318 3.18549 3.20824 3.22996 3.31815 3.33267 3.35154 3.38719 3.39410 3.52680 3.66793 3.72626 3.72979 3.75815 3.79199 3.80623 3.81075 3.81589 3.83685 3.84420 3.85232 3.87119 3.89495 3.91635 3.92189 3.93795 3.94428 3.95611 3.95813 3.97713 4.10010 4.21880 4.23840 4.35670 4.65131 4.66072 5.02325 5.02685 5.04408 5.05902 5.08282 5.09679 5.32197 5.36447 5.38166 5.42751 5.45982 5.48791 5.57422 5.67843 5.68260 5.70275 5.74561 5.77085 6.31026 6.32727 6.34236 6.38805 6.42514 6.45057 6.47261 6.61164 6.64102 14.54669 49.89215 49.90739 49.91871 49.93405 49.95058 49.97416 66.83118 66.84941 66.85484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.052917 -0.518265 -0.449108 -0.493624 -0.854904 0.341232 0.410733 0.371001 0.404701 -0.731516 0.389062 -0.733283 0.326145 0.323730 0.374565 -0.780871 0.395205 -0.735392 0.314752 -0.810840 0.403759 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.052917 -0.518265 -0.449108 -0.493624 -0.513672 -0.018724 -0.032573 -0.014665 -0.009907 -0.002380 -1.00000 7.10066044e-01 1.78871439e+00 -1.67721405e+00 8.56768067e+01 -6.51433108e-01 8.65491874e+01 -1.29966238e+00 -4.92642369e-01 8.31133494e+01 -7.2668 -0.0015 -0.0010 0.0006 9.6462 14.9760 46.0476 53.9463 59.0279 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 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0.000005015 0.000010859 0.000010499 0.000003327 0.000003630 -0.000007110 0.000009303 0.000023079 0.000009846 0.000003580 -0.000011312 -0.000012552 0.000018186 0.000004999 -0.000007434 -0.000006854 0.000007212 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; Gaussian 16 6-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7638857937 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224105341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354459140 -783.148354459 1 7.806517642677e+02 -3.213944165468e+03 9.793941762745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT165.500S Thu Jul 6 12:39:31 2023 -24.64047 -24.63678 -24.63470 -19.12159 -19.11790 -19.11593 -19.11498 -19.11163 -19.10851 -6.84979 -1.19126 -1.14925 -1.14531 -1.01782 -1.01190 -1.00466 -0.99869 -0.99790 -0.98561 -0.57131 -0.53680 -0.52510 -0.52318 -0.51874 -0.51807 -0.51204 -0.49330 -0.48868 -0.43436 -0.42119 -0.41308 -0.40831 -0.40337 -0.40007 -0.39689 -0.38812 -0.38149 -0.37625 -0.36336 -0.35051 -0.32265 -0.31808 -0.31638 -0.31515 -0.31202 -0.30756 -0.00091 0.02936 0.02982 0.03535 0.07807 0.07961 0.09171 0.09983 0.11487 0.13139 0.13875 0.14266 0.15197 0.15199 0.15901 0.16720 0.17853 0.18676 0.18971 0.20044 0.20400 0.20785 0.21953 0.22964 0.23664 0.24125 0.24551 0.25318 0.25973 0.26112 0.26925 0.27128 0.27469 0.27778 0.28328 0.28995 0.29263 0.30239 0.31096 0.31931 0.32461 0.34340 0.36298 0.37293 0.38002 0.40008 0.40659 0.43615 0.44351 0.46417 0.47583 0.49030 0.50061 0.50953 0.52205 0.52812 0.53290 0.54089 0.55562 0.56745 0.58212 0.58509 0.59252 0.62827 0.63334 0.65170 0.66470 0.68552 0.69368 0.76418 0.94084 0.96419 0.96941 0.98276 0.98967 1.00361 1.02142 1.02544 1.03516 1.05005 1.05739 1.06575 1.07228 1.08648 1.09804 1.10368 1.12477 1.13239 1.15179 1.18731 1.24456 1.24732 1.26829 1.27962 1.29710 1.30646 1.34334 1.34629 1.35662 1.36050 1.36339 1.37377 1.38810 1.39336 1.40452 1.41947 1.42308 1.43175 1.43275 1.45214 1.45309 1.47248 1.48236 1.48458 1.50160 1.51512 1.52169 1.54623 1.57031 1.58272 1.62552 1.64502 1.65136 1.70308 1.71670 1.73715 1.77020 1.79554 1.81976 1.82530 1.97434 2.03223 2.04053 2.06438 2.10852 2.15477 2.20797 2.22842 2.24867 2.28970 2.29931 2.31733 2.36927 2.37995 2.38908 2.43352 2.48629 2.57705 2.64100 2.68923 2.69429 2.71533 2.72118 2.73169 2.74385 2.76674 2.79669 2.81884 3.06970 3.09257 3.09724 3.11868 3.13362 3.13769 3.14460 3.14760 3.15025 3.16318 3.18549 3.20824 3.22996 3.31815 3.33267 3.35154 3.38719 3.39410 3.52680 3.66793 3.72626 3.72979 3.75815 3.79199 3.80623 3.81075 3.81589 3.83685 3.84420 3.85232 3.87119 3.89495 3.91635 3.92189 3.93795 3.94428 3.95611 3.95813 3.97713 4.10010 4.21880 4.23840 4.35670 4.65131 4.66072 5.02325 5.02685 5.04408 5.05902 5.08282 5.09679 5.32197 5.36447 5.38166 5.42751 5.45982 5.48791 5.57422 5.67843 5.68260 5.70275 5.74561 5.77085 6.31026 6.32727 6.34236 6.38805 6.42514 6.45057 6.47261 6.61164 6.64101 14.54669 49.89215 49.90739 49.91871 49.93405 49.95058 49.97416 66.83118 66.84940 66.85484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.052917 -0.518265 -0.449108 -0.493624 -0.854904 0.341232 0.410733 0.371001 0.404701 -0.731517 0.389062 -0.733283 0.326145 0.323730 0.374565 -0.780870 0.395205 -0.735392 0.314751 -0.810840 0.403759 -1.00000 1.8048 4.5465 -4.2631 6.4885 -98.7855 -75.8971 -74.3122 -3.5658 -2.7621 -9.8814 -15.7872 7.1012 8.6860 -3.5658 -2.7621 -9.8814 24.6633 58.0015 -4.9261 9.2433 -5.8535 -16.5578 32.9431 19.8744 -19.3644 -1.1472 -1536.8535 -925.4809 -521.8037 21.9756 13.5432 -75.6740 -97.2016 -22.9156 0.4902 -355.4955 -306.1262 -228.0387 -18.8292 19.7352 -16.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 LAMSABHI 06-Jul-2023 0 Wavefunction acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483545 RMSD=3.835e-09 Dipole=-1.3861087,-2.0550998,0.609928 Quadrupole=-9.2781496,10.4174097,-1.1392602,7.2406498,2.5490481,-3.4660316 PG=C01 [X(B1F3H11O6)] 0 -1.5134150667 0.4662270765 0.1485014166 0 -0.5621934759 1.2179632171 0.9001829897 0 -2.8044282452 0.6916557881 0.6819323953 0 -1.5016716826 0.9736202603 -1.1930846923 0 -1.1363890422 -0.9283534661 0.2027701708 0 -1.8821996295 -1.5110482908 0.0174648585 0 -0.1045955316 -1.406030533 1.6060140979 0 1.8015020056 -1.6141140487 -0.6536377502 0 2.0913201914 -1.1867712252 1.4032529622 0 1.0155704635 0.7029325957 -2.5451489703 0 1.1099283741 -0.2229349182 -2.2299197778 0 2.0703224192 1.621260756 -0.0819078013 0 1.2123278235 1.6027004579 0.3725463179 0 0.1222087764 0.9407111903 -2.2491011025 0 1.8323157458 1.3789843462 -1.0010720786 0 1.0929425839 -1.7967442775 -1.3043260587 0 0.278731651 -1.5512644181 -0.819104475 0 0.5444625385 -1.6074254426 2.3141048177 0 0.4914053971 -2.5632230372 2.4363478686 0 2.8220219119 -0.9626132145 0.7898520517 0 2.6444000621 -0.0346147594 0.5296426107 Gaussian 16 6-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7638857937 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224105341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354459140 -783.148354459 1 7.806517642677e+02 -3.213944165468e+03 9.793941762745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1434.900S Thu Jul 6 12:42:57 2023 -24.64047 -24.63678 -24.63470 -19.12159 -19.11790 -19.11593 -19.11498 -19.11163 -19.10851 -6.84979 -1.19126 -1.14925 -1.14531 -1.01782 -1.01190 -1.00466 -0.99869 -0.99790 -0.98561 -0.57131 -0.53680 -0.52510 -0.52318 -0.51874 -0.51807 -0.51204 -0.49330 -0.48868 -0.43436 -0.42119 -0.41308 -0.40831 -0.40337 -0.40007 -0.39689 -0.38812 -0.38149 -0.37625 -0.36336 -0.35051 -0.32265 -0.31808 -0.31638 -0.31515 -0.31202 -0.30756 -0.00091 0.02936 0.02982 0.03535 0.07807 0.07961 0.09171 0.09983 0.11487 0.13139 0.13875 0.14266 0.15197 0.15199 0.15901 0.16720 0.17853 0.18676 0.18971 0.20044 0.20400 0.20785 0.21953 0.22964 0.23664 0.24125 0.24551 0.25318 0.25973 0.26112 0.26925 0.27128 0.27469 0.27778 0.28328 0.28995 0.29263 0.30239 0.31096 0.31931 0.32461 0.34340 0.36298 0.37293 0.38002 0.40008 0.40659 0.43615 0.44351 0.46417 0.47583 0.49030 0.50061 0.50953 0.52205 0.52812 0.53290 0.54089 0.55562 0.56745 0.58212 0.58509 0.59252 0.62827 0.63334 0.65170 0.66470 0.68552 0.69368 0.76418 0.94084 0.96419 0.96941 0.98276 0.98967 1.00361 1.02142 1.02544 1.03516 1.05005 1.05739 1.06575 1.07228 1.08648 1.09804 1.10368 1.12477 1.13239 1.15179 1.18731 1.24456 1.24732 1.26829 1.27962 1.29710 1.30646 1.34334 1.34629 1.35662 1.36050 1.36339 1.37377 1.38810 1.39336 1.40452 1.41947 1.42308 1.43175 1.43275 1.45214 1.45309 1.47248 1.48236 1.48458 1.50160 1.51512 1.52169 1.54623 1.57031 1.58272 1.62552 1.64502 1.65136 1.70308 1.71670 1.73715 1.77020 1.79554 1.81976 1.82530 1.97434 2.03223 2.04053 2.06438 2.10852 2.15477 2.20797 2.22842 2.24867 2.28970 2.29931 2.31733 2.36927 2.37995 2.38908 2.43352 2.48629 2.57705 2.64100 2.68923 2.69429 2.71533 2.72118 2.73169 2.74385 2.76674 2.79669 2.81884 3.06970 3.09257 3.09724 3.11868 3.13362 3.13769 3.14460 3.14760 3.15025 3.16318 3.18549 3.20824 3.22996 3.31815 3.33267 3.35154 3.38719 3.39410 3.52680 3.66793 3.72626 3.72979 3.75815 3.79199 3.80623 3.81075 3.81589 3.83685 3.84420 3.85232 3.87119 3.89495 3.91635 3.92189 3.93795 3.94428 3.95611 3.95813 3.97713 4.10010 4.21880 4.23840 4.35670 4.65131 4.66072 5.02325 5.02685 5.04408 5.05902 5.08282 5.09679 5.32197 5.36447 5.38166 5.42751 5.45982 5.48791 5.57422 5.67843 5.68260 5.70275 5.74561 5.77085 6.31026 6.32727 6.34236 6.38805 6.42514 6.45057 6.47261 6.61164 6.64101 14.54669 49.89215 49.90739 49.91871 49.93405 49.95058 49.97416 66.83118 66.84940 66.85484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.052917 -0.518265 -0.449108 -0.493624 -0.854904 0.341232 0.410733 0.371001 0.404701 -0.731517 0.389062 -0.733283 0.326145 0.323730 0.374565 -0.780870 0.395205 -0.735392 0.314751 -0.810840 0.403759 -1.00000 1.8048 4.5465 -4.2631 6.4885 -98.7855 -75.8971 -74.3122 -3.5658 -2.7621 -9.8814 -15.7872 7.1012 8.6860 -3.5658 -2.7621 -9.8814 24.6633 58.0015 -4.9261 9.2433 -5.8535 -16.5578 32.9431 19.8744 -19.3644 -1.1472 -1536.8535 -925.4809 -521.8037 21.9756 13.5432 -75.6740 -97.2016 -22.9156 0.4902 -355.4955 -306.1262 -228.0387 -18.8292 19.7352 -16.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 LAMSABHI 06-Jul-2023 0 Wavefunction acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483545 RMSD=3.835e-09 Dipole=-1.3861087,-2.0550998,0.609928 Quadrupole=-9.2781496,10.4174097,-1.1392602,7.2406498,2.5490481,-3.4660316 PG=C01 [X(B1F3H11O6)] 0 -1.5134150667 0.4662270765 0.1485014166 0 -0.5621934759 1.2179632171 0.9001829897 0 -2.8044282452 0.6916557881 0.6819323953 0 -1.5016716826 0.9736202603 -1.1930846923 0 -1.1363890422 -0.9283534661 0.2027701708 0 -1.8821996295 -1.5110482908 0.0174648585 0 -0.1045955316 -1.406030533 1.6060140979 0 1.8015020056 -1.6141140487 -0.6536377502 0 2.0913201914 -1.1867712252 1.4032529622 0 1.0155704635 0.7029325957 -2.5451489703 0 1.1099283741 -0.2229349182 -2.2299197778 0 2.0703224192 1.621260756 -0.0819078013 0 1.2123278235 1.6027004579 0.3725463179 0 0.1222087764 0.9407111903 -2.2491011025 0 1.8323157458 1.3789843462 -1.0010720786 0 1.0929425839 -1.7967442775 -1.3043260587 0 0.278731651 -1.5512644181 -0.819104475 0 0.5444625385 -1.6074254426 2.3141048177 0 0.4914053971 -2.5632230372 2.4363478686 0 2.8220219119 -0.9626132145 0.7898520517 0 2.6444000621 -0.0346147594 0.5296426107 Gaussian 16 6-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5134,.4662,.1485;-.5622,1.218,.9002;-2.8044,.6917,.6819;-1.5017,.9736,-1.1931;-1.1364,-.9284,.2028;-1.8822,-1.511,.0175;-.1046,-1.406,1.606;1.8015,-1.6141,-.6536;2.0913,-1.1868,1.4033;1.0156,.7029,-2.5451;1.1099,-.2229,-2.2299;2.0703,1.6213,-.0819;1.2123,1.6027,.3725;.1222,.9407,-2.2491;1.8323,1.379,-1.0011;1.0929,-1.7967,-1.3043;.2787,-1.5513,-.8191;.5445,-1.6074,2.3141;.4914,-2.5632,2.4363;2.822,-.9626,.7899;2.6444,-.0346,.5296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 670.7638857937 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224105341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426518 0.000000 1.414949 2.313493 0.000000 1.434378 2.307399 2.300515 0.000000 1.445665 2.328682 2.374106 2.387330 0.000000 2.015637 3.157390 2.478695 2.789948 0.964419 0.000000 2.759432 2.755528 3.541654 3.930587 1.806064 2.386293 0.000000 3.994987 4.002759 5.321176 4.230642 3.136065 3.745752 2.963534 0.000000 4.159438 3.616208 5.293122 4.931313 3.453411 4.220714 2.216130 2.120711 0.000000 3.702371 3.824253 5.000657 2.870167 3.852672 4.457104 4.789014 3.092605 4.507560 0.000000 3.607459 3.830107 4.963622 3.054051 3.385489 3.957626 4.193945 2.213215 3.884849 0.982600 0.000000 3.772316 2.838537 5.021037 3.796484 4.106650 5.044171 4.091924 3.296481 3.176663 2.832558 2.989543 0.000000 2.961662 1.890859 4.130382 3.195737 3.457098 4.404272 3.508303 3.427547 3.100990 3.059615 3.180607 0.971096 0.000000 2.940901 3.234697 4.149481 1.937328 3.330037 3.894368 4.518910 3.448574 4.662968 0.970710 1.526444 2.992494 2.915412 0.000000 3.653568 3.061760 4.980394 3.364025 3.947943 4.815322 4.278415 3.013353 3.525757 1.873044 2.144308 0.979902 1.523569 2.161973 0.000000 3.744976 4.085070 5.032580 3.797278 2.827607 3.268061 3.171251 0.979186 2.949544 2.791776 1.825894 3.759300 3.792411 3.054273 3.274735 0.000000 2.866762 3.366263 4.097521 3.112031 1.853325 2.317561 2.459519 1.533023 2.890883 2.933183 2.108494 3.717280 3.498446 2.877383 3.321610 0.979102 0.000000 3.636583 3.347639 4.377766 4.811324 2.782829 3.342534 0.981442 3.222994 1.843738 5.401115 4.783798 4.300412 3.810591 5.243486 4.644094 3.664657 3.144959 0.000000 4.293147 4.215121 4.953254 5.445585 3.211134 3.548530 1.543945 3.487861 2.349815 5.979785 5.256764 5.132689 4.704671 5.862362 5.399527 3.865485 3.415737 0.965043 0.000000 4.609656 4.027406 5.865594 5.135695 4.001857 4.798652 3.070477 1.884032 0.980017 4.142408 3.549283 2.828679 3.057138 4.488527 3.109663 2.840963 3.066525 2.815387 3.271800 0.000000 4.205180 3.462440 5.499126 4.601547 3.898715 4.788767 3.255201 2.146031 1.548082 3.556881 3.163108 1.856201 2.180897 3.877387 2.236254 2.979188 3.117007 3.172976 3.829461 0.980020 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6904,.1331,.0549;1.0195,.2318,1.31;2.996,.6622,.1872;1.815,-1.2608,-.2596;.9114,.8434,-.9343;1.4445,1.1027,-1.695;-.1984,2.1148,-.2911;-2.1073,.0298,-1.1809;-2.2286,1.496,.3465;-.6838,-2.6425,-.5507;-1.0487,-1.9121,-1.0974;-1.3814,-1.205,1.7882;-.5631,-.682,1.7952;.2434,-2.3802,-.4331;-1.2391,-1.8171,1.0363;-1.495,-.3155,-1.8626;-.6386,.09,-1.6161;-.869,2.7163,.0986;-1.1048,3.3221,-.6146;-2.8656,.7522,.3852;-2.4199,.0797,.9417; 0.9653167 0.7100349 0.5727179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.55D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152609136613 -783.185646735856 -0.033037599243 -783.185810458508 -0.000163722652 -783.185963852092 -0.000153393584 -783.185972591432 -0.000008739340 -783.185973469136 -0.000000877704 -783.185973490479 -0.000000021343 -783.185973501722 -0.000000011243 -783.185973501771 -0.000000000049 -783.185973502 9 7.805391289998e+02 -3.214269197213e+03 9.797942242449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2504S Thu Jul 6 12:48:55 2023 -24.63859 -24.63486 -24.63287 -19.12126 -19.11594 -19.11551 -19.11459 -19.11118 -19.10819 -6.83963 -1.18754 -1.14629 -1.14236 -1.01627 -1.01038 -1.00296 -0.99686 -0.99632 -0.98408 -0.56795 -0.53494 -0.52324 -0.52144 -0.51720 -0.51657 -0.50975 -0.49048 -0.48581 -0.43320 -0.42040 -0.41214 -0.40811 -0.40300 -0.39961 -0.39634 -0.38787 -0.38092 -0.37555 -0.36251 -0.34940 -0.32267 -0.31799 -0.31618 -0.31512 -0.31196 -0.30759 -0.00148 0.02880 0.02898 0.03483 0.07618 0.07835 0.08981 0.09818 0.11182 0.12829 0.13575 0.13964 0.14727 0.14923 0.15635 0.16139 0.17190 0.18112 0.18510 0.19312 0.20001 0.20447 0.21769 0.22060 0.23024 0.23476 0.23913 0.24538 0.24941 0.25482 0.25713 0.26485 0.26767 0.27088 0.27292 0.27710 0.28289 0.28655 0.29493 0.30319 0.31820 0.32627 0.35438 0.35610 0.37094 0.38253 0.39597 0.40562 0.41637 0.42633 0.43885 0.44114 0.46247 0.47011 0.47597 0.48510 0.49607 0.50248 0.51668 0.52566 0.53071 0.54212 0.55310 0.56160 0.56695 0.58125 0.58697 0.60061 0.60341 0.61618 0.63163 0.63920 0.65029 0.65828 0.67038 0.68095 0.69426 0.71861 0.72744 0.74509 0.75864 0.75911 0.76693 0.79653 0.80332 0.80799 0.81518 0.84978 0.87526 0.88227 0.88838 0.90816 0.91913 0.92988 0.93528 0.94707 0.96472 0.97736 0.98318 0.99141 0.99965 1.01033 1.01089 1.02169 1.02413 1.03123 1.04153 1.04717 1.06276 1.06353 1.07156 1.08098 1.09413 1.10681 1.12258 1.13331 1.13867 1.15145 1.15619 1.16318 1.17604 1.18497 1.19697 1.19988 1.20359 1.21644 1.22722 1.26053 1.26610 1.28000 1.28522 1.29415 1.30250 1.31684 1.32891 1.34043 1.34726 1.35252 1.35946 1.36560 1.37236 1.38930 1.40068 1.40757 1.43083 1.43386 1.44789 1.46217 1.46465 1.47982 1.48819 1.49795 1.52747 1.54357 1.55866 1.56413 1.57587 1.59535 1.59823 1.62517 1.63376 1.65238 1.67102 1.68983 1.71558 1.72935 1.73901 1.74581 1.76277 1.78292 1.79779 1.80300 1.84799 1.89862 1.94153 1.96528 1.97348 1.99768 2.01196 2.04010 2.06548 2.08409 2.16060 2.16623 2.18514 2.21217 2.21740 2.22199 2.25559 2.27096 2.30848 2.31304 2.33297 2.41552 2.51143 2.53223 2.58600 2.67192 2.69787 2.71286 2.74176 2.75819 2.77527 2.77795 2.78848 2.81794 2.85203 2.86729 2.87441 2.90329 2.93127 3.00063 3.08690 3.13919 3.14630 3.20006 3.20377 3.21769 3.22862 3.25457 3.28041 3.28893 3.31492 3.33127 3.33384 3.35469 3.37233 3.37518 3.42932 3.44687 3.45335 3.47506 3.48325 3.48698 3.50768 3.51965 3.56270 3.57046 3.58336 3.58736 3.59685 3.62447 3.64030 3.79982 3.83754 3.90689 3.93160 3.93648 3.95220 4.00449 4.06974 4.09638 4.10921 4.12324 4.15824 4.16602 4.17405 4.17825 4.20439 4.22450 4.23647 4.27743 4.32656 4.35195 4.36829 4.37371 4.41840 4.63346 4.65193 4.66635 4.66726 4.68276 4.69803 4.70795 4.71796 4.73352 4.75147 4.75593 4.75885 4.77972 4.80054 4.81927 4.84272 4.86676 4.88765 4.90022 4.90282 4.91521 4.93188 4.95127 4.97703 5.01654 5.02134 5.02484 5.03717 5.04435 5.05500 5.08368 5.10736 5.14650 5.15019 5.17054 5.19930 5.20123 5.21917 5.24007 5.24619 5.25491 5.27361 5.28745 5.30598 5.31417 5.33536 5.34688 5.35937 5.36663 5.37388 5.39179 5.40551 5.42136 5.42849 5.45277 5.46588 5.47616 5.49031 5.53850 5.57082 5.60001 5.60491 5.61512 5.62006 5.62992 5.64277 5.64292 5.67734 5.69404 5.72892 5.76139 5.79472 5.80501 5.82284 5.86187 5.88708 5.90172 5.91392 5.97855 6.10390 6.42229 6.45057 6.49320 6.50611 6.54147 6.58067 6.65419 6.65938 6.66128 6.66414 6.67785 6.71499 6.72379 6.75279 6.79816 6.86053 6.87675 6.90313 6.94284 6.97142 6.97701 7.00556 7.01250 7.02212 7.02976 7.07091 7.08514 7.09117 7.10640 7.11669 7.13540 7.15308 7.22862 7.33928 7.36471 7.39420 7.41971 7.43407 7.65414 8.04952 8.07183 14.36760 14.37256 14.37868 14.38237 14.38658 14.38693 14.39175 14.39504 14.40051 14.41279 14.43703 14.44708 14.45718 14.46016 14.47284 14.49939 14.53700 14.57863 14.66130 14.68725 14.69576 14.70774 14.71204 14.73432 14.99808 15.07785 15.08688 15.09533 15.09902 15.10155 15.99377 19.34277 19.35118 19.36666 19.37113 19.37948 19.40082 19.40832 19.41296 19.44177 19.46620 19.52143 19.56796 19.58607 19.63074 19.65273 50.02568 50.04289 50.05616 50.06769 50.07377 50.19110 66.99136 67.06463 67.07432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.340296 -0.506434 -0.596993 -0.522670 -0.955468 0.307861 0.469334 0.388772 0.445133 -0.770280 0.410094 -0.754889 0.345309 0.341057 0.383442 -0.846964 0.459332 -0.778453 0.292976 -0.879095 0.427641 -1.00000 1.5209 4.3672 -4.1191 6.1929 -97.3243 -75.0565 -73.5364 -3.3136 -2.7278 -9.5047 -15.3519 6.9159 8.4360 -3.3136 -2.7278 -9.5047 20.9255 55.4638 -4.8769 7.8825 -6.0996 -16.1558 31.4622 19.2162 -18.4890 -1.1812 -1515.8961 -913.4537 -514.9236 20.3071 13.0124 -72.9038 -93.4712 -22.1335 0.3039 -352.3863 -302.5402 -226.5956 -18.7401 19.0632 -14.6992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 LAMSABHI 06-Jul-2023 0 Single Point acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1859735 RMSD=7.259e-09 Dipole=-1.2541072,-2.0068724,0.5796843 Quadrupole=-8.9801254,10.0122162,-1.0320909,7.0926341,2.4111118,-3.3237389 PG=C01 [X(B1F3H11O6)] 0 -1.5134150667 0.4662270765 0.1485014166 0 -0.5621934759 1.2179632171 0.9001829897 0 -2.8044282452 0.6916557881 0.6819323953 0 -1.5016716826 0.9736202603 -1.1930846923 0 -1.1363890422 -0.9283534661 0.2027701708 0 -1.8821996295 -1.5110482908 0.0174648585 0 -0.1045955316 -1.406030533 1.6060140979 0 1.8015020056 -1.6141140487 -0.6536377502 0 2.0913201914 -1.1867712252 1.4032529622 0 1.0155704635 0.7029325957 -2.5451489703 0 1.1099283741 -0.2229349182 -2.2299197778 0 2.0703224192 1.621260756 -0.0819078013 0 1.2123278235 1.6027004579 0.3725463179 0 0.1222087764 0.9407111903 -2.2491011025 0 1.8323157458 1.3789843462 -1.0010720786 0 1.0929425839 -1.7967442775 -1.3043260587 0 0.278731651 -1.5512644181 -0.819104475 0 0.5444625385 -1.6074254426 2.3141048177 0 0.4914053971 -2.5632230372 2.4363478686 0 2.8220219119 -0.9626132145 0.7898520517 0 2.6444000621 -0.0346147594 0.5296426107