Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF18 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4259,.0598,-.0423;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0867,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8512;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141455/Gau-6695.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141455/" 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/ CONF18 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 13 16 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4157 1.4214 1.4103 1.4344 0.9756 1.8122 1.8314 0.9627 0.9628 1.763 0.984 0.9808 0.9642 1.7845 1.8024 0.9785 0.9775 1.8427 0.9628 0.9815 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 9 9 13 6 6 8 7 7 15 9 9 11 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 13 14 19 19 13 15 15 8 17 17 15 19 19 11 21 21 108.1078 107.9194 108.6394 107.0407 112.5026 112.451 111.482 121.6299 100.1581 103.0056 97.7792 95.9515 94.2715 98.3197 103.1485 100.6393 98.1514 103.9252 96.8935 103.6718 93.027 93.8129 103.2489 96.6415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 12 10 5 12 10 5 12 10 5 12 10 6 9 11 13 15 19 6 9 11 13 15 19 16 20 20 12 18 18 16 20 20 12 18 18 4 1 1 7 1 1 4 1 1 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5237 170.9611 176.3393 169.2004 171.9421 183.0671 185.3754 175.6392 175.0287 176.3545 183.1001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 6 6 1 1 13 13 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 6 13 6 13 6 13 9 15 9 15 8 17 8 17 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 -177.9009 64.3894 62.444 -55.2657 -58.5132 -176.2228 23.9111 -74.8673 -99.5839 161.6377 -63.4972 42.0681 65.7888 171.3541 115.2674 18.5672 11.7232 -84.977 82.5891 -20.8238 -14.0561 -117.469 -119.5604 -15.8327 -24.7016 79.0261 -84.2411 12.3157 19.1982 115.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 651.9245779829 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= 2.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00149 0.00356 0.00426 0.00580 0.00698 0.00808 0.01044 0.01110 0.01302 0.01668 0.01721 0.01993 0.02384 0.02954 0.03037 0.03984 0.04460 0.04928 0.05570 0.05890 0.06028 0.06155 0.06465 0.06914 0.07131 0.07448 0.07800 0.08029 0.08656 0.09620 0.11279 0.11708 0.12700 0.13523 0.14692 0.15586 0.20350 0.24669 0.26194 0.29750 0.33765 0.40472 0.43688 0.46732 0.48661 0.49356 0.50976 0.52109 0.53209 0.53891 0.54842 0.54876 0.54941 0.57312 0.73936 1.36941 -4.61455324e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.70697 2.73116 2.68940 2.69679 1.84911 3.39117 3.44153 1.82362 1.82564 3.48257 1.85573 1.85196 1.83698 3.39890 3.55350 1.85774 1.84912 3.51445 1.82581 1.85992 1.83673 1.87027 1.88791 1.90499 1.85889 1.96502 1.97247 1.94145 2.10754 1.81707 1.79395 1.71230 1.74378 1.58041 1.72113 1.82852 1.89459 1.82728 1.82434 1.91069 1.83458 1.60121 1.60084 1.79574 1.58800 3.12163 2.91200 2.89306 3.20177 3.05098 3.04693 3.15041 3.23199 3.03219 3.07926 2.99612 3.29344 -3.06736 1.07983 1.14131 -0.99468 -0.96588 -3.10188 0.52426 -1.19265 -1.64854 2.91773 -1.47798 0.45949 0.81603 2.75351 2.53986 0.63378 0.72656 -1.17951 1.40684 -0.39032 -0.34392 -2.14109 -2.40933 -0.56419 -0.81753 1.02760 -1.42738 0.15362 0.39532 1.97632 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00007 0.00006 -0.00005 0.00003 -0.00002 0.00019 -0.00000 -0.00001 0.00000 -0.00033 0.00002 0.00001 0.00001 -0.00050 0.00004 0.00000 -0.00002 0.00009 0.00001 0.00004 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00009 -0.00021 0.00008 -0.00000 -0.00017 0.00006 0.00002 -0.00010 0.00006 -0.00026 -0.00032 -0.00001 0.00021 0.00011 0.00002 -0.00004 -0.00003 0.00006 -0.00004 0.00003 -0.00002 0.00004 0.00007 0.00033 0.00003 -0.00015 -0.00007 0.00015 -0.00039 0.00033 0.00009 0.00006 0.00009 0.00006 0.00013 0.00010 -0.00009 -0.00002 -0.00015 -0.00007 0.00012 -0.00016 -0.00004 -0.00031 0.00083 0.00056 0.00085 0.00058 -0.00024 -0.00021 -0.00028 -0.00025 -0.00087 -0.00073 -0.00091 -0.00078 0.00018 0.00024 0.00024 0.00030 -0.00003 -0.00003 0.00000 0.00008 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00019 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00013 0.00002 0.00004 -0.00003 0.00001 0.00010 0.00008 0.00001 -0.00007 -0.00013 -0.00012 -0.00001 0.00002 -0.00003 0.00005 0.00003 -0.00001 0.00003 -0.00014 0.00010 -0.00011 -0.00016 0.00023 -0.00015 -0.00011 0.00009 0.00004 -0.00012 0.00000 0.00006 0.00004 0.00009 0.00002 0.00008 0.00004 0.00010 -0.00002 -0.00004 0.00009 0.00007 -0.00027 -0.00039 -0.00026 -0.00038 0.00010 0.00010 0.00013 0.00012 -0.00001 0.00001 -0.00010 -0.00009 0.00007 0.00008 0.00018 0.00019 -0.00013 -0.00011 -0.00018 -0.00016 -0.00010 0.00003 -0.00005 0.00011 -0.00001 0.00016 0.00000 -0.00001 0.00000 -0.00041 0.00003 0.00001 0.00003 -0.00051 0.00002 -0.00001 -0.00001 -0.00009 0.00001 0.00004 0.00001 0.00003 0.00005 0.00000 -0.00000 -0.00004 -0.00003 -0.00004 -0.00019 0.00012 -0.00003 -0.00016 0.00016 0.00011 -0.00010 -0.00001 -0.00039 -0.00044 -0.00002 0.00023 0.00008 0.00007 -0.00001 -0.00004 0.00008 -0.00019 0.00013 -0.00013 -0.00012 0.00029 0.00018 -0.00008 -0.00006 -0.00003 0.00004 -0.00039 0.00040 0.00013 0.00015 0.00012 0.00014 0.00017 0.00020 -0.00011 -0.00005 -0.00006 -0.00000 -0.00015 -0.00054 -0.00030 -0.00069 0.00093 0.00066 0.00098 0.00070 -0.00024 -0.00020 -0.00038 -0.00034 -0.00080 -0.00065 -0.00074 -0.00059 0.00005 0.00013 0.00005 0.00014 2.70687 2.73119 2.68935 2.69690 1.84910 3.39133 3.44153 1.82362 1.82565 3.48216 1.85576 1.85197 1.83701 3.39838 3.55352 1.85773 1.84912 3.51436 1.82582 1.85997 1.83674 1.87029 1.88796 1.90500 1.85888 1.96499 1.97244 1.94141 2.10735 1.81719 1.79392 1.71214 1.74394 1.58052 1.72103 1.82851 1.89420 1.82684 1.82432 1.91092 1.83465 1.60128 1.60083 1.79570 1.58808 3.12145 2.91213 2.89293 3.20165 3.05128 3.04711 3.15033 3.23194 3.03215 3.07930 2.99572 3.29383 -3.06723 1.07998 1.14143 -0.99454 -0.96571 -3.10168 0.52416 -1.19271 -1.64860 2.91772 -1.47814 0.45895 0.81573 2.75282 2.54079 0.63444 0.72754 -1.17881 1.40660 -0.39052 -0.34430 -2.14142 -2.41013 -0.56484 -0.81827 1.02701 -1.42733 0.15375 0.39537 1.97645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001786 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.307129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 13 16 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4325 1.4453 1.4232 1.4271 0.9785 1.7945 1.8212 0.965 0.9661 1.8429 0.982 0.98 0.9721 1.7986 1.8804 0.9831 0.9785 1.8598 0.9662 0.9842 0.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 9 9 13 6 6 8 7 7 15 9 9 11 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 13 14 19 19 13 15 15 8 17 17 15 19 19 11 21 21 107.1584 108.1692 109.1481 106.5063 112.5876 113.0144 111.2367 120.7533 104.1104 102.7856 98.1076 99.9113 90.5508 98.6132 104.7663 108.552 104.6955 104.5271 109.4742 105.1135 91.7425 91.7212 102.8884 90.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 12 10 5 12 10 5 12 10 5 12 6 9 11 13 15 19 6 9 11 13 15 16 20 20 12 18 18 16 20 20 12 18 4 1 1 7 1 1 4 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8452 165.7602 183.4479 174.8085 174.5763 180.5054 185.1795 173.7314 176.4287 171.6648 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 4 4 1 1 6 6 1 1 13 13 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 6 13 6 13 6 13 9 15 9 15 8 17 8 17 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 -175.7469 61.8698 65.3923 -56.991 -55.3411 -177.7244 30.0381 -68.334 -94.4545 167.1734 -84.6823 26.3269 46.7552 157.7644 145.5231 36.3131 41.6288 -67.5812 80.6063 -22.3636 -19.7054 -122.6753 -138.0442 -32.3257 -46.8413 58.8773 -81.7827 8.802 22.6499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203750323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4259,.0598,-.0422;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0868,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8513;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; 0.000000 1.415677 0.000000 1.421421 2.296831 0.000000 1.410274 2.285076 2.276886 0.000000 1.434426 2.315120 2.374597 2.364644 0.000000 2.008569 3.177075 2.627010 2.591740 0.975605 0.000000 4.169582 3.399770 4.982970 5.251196 3.697607 4.558626 0.000000 3.656986 5.013279 3.454057 3.936710 3.115406 2.220871 6.562222 0.000000 3.636955 3.784069 3.240412 5.017337 3.339994 3.717129 3.847121 4.548362 0.000000 3.947386 3.015293 3.926849 5.166637 4.332358 5.166918 3.095348 6.678347 2.963691 0.000000 3.768995 3.172701 3.489003 5.082501 4.066170 4.782851 3.452548 6.051484 2.110199 0.980763 0.000000 3.712696 3.926839 3.916537 5.010947 2.787082 3.138307 3.049733 4.356527 1.763010 3.767174 3.249512 0.000000 2.840477 3.231276 3.220936 4.079165 1.812237 2.204460 3.050556 3.701330 2.079094 3.812931 3.364221 0.978492 0.000000 3.187752 2.116773 3.332279 4.310020 3.758939 4.634925 3.023355 6.264577 3.196130 0.964194 1.522233 3.844608 3.642857 0.000000 3.921018 3.785819 4.290382 5.235181 3.118872 3.690776 2.179019 5.196117 2.135959 3.273142 2.968265 0.977456 1.532318 3.421541 0.000000 3.540759 4.876508 3.714603 3.676795 2.805408 1.831427 6.297544 0.962821 4.877546 6.809057 6.287523 4.376792 3.624078 6.326933 5.137722 0.000000 3.514472 4.890418 3.738039 3.280020 3.081098 2.186602 6.724393 1.516663 5.491768 7.136459 6.680986 5.103282 4.266170 6.550364 5.791523 0.962835 0.000000 4.574949 3.848252 5.148426 5.793038 4.115167 4.929014 0.962657 6.751324 3.420064 2.758870 3.020962 2.807625 3.091184 2.987039 1.842714 6.604178 7.114694 0.000000 4.242675 3.390662 4.645282 5.500559 4.073070 4.932054 1.528597 6.688628 3.055657 1.784505 2.149453 2.973878 3.186534 2.114459 2.133043 6.640502 7.093306 0.981463 0.000000 3.817114 3.890034 3.118060 5.150244 3.869334 4.255682 4.438074 4.918445 0.984018 2.773497 1.802433 2.737395 2.933876 3.059497 3.009567 5.360585 5.878639 3.988554 3.411119 0.000000 3.137965 3.403191 2.230064 4.382950 3.414981 3.744428 4.691760 4.329655 1.527021 3.012007 2.139951 3.051286 2.935708 3.007951 3.422328 4.801234 5.207429 4.423622 3.822848 0.963750 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:1.103,-.941,-.1633;-.0308,-1.69,-.5601;1.0798,-.821,1.2528;2.2534,-1.6859,-.4962;1.0651,.3322,-.8229;1.8479,.8716,-.6035;-2.3505,.1529,-2.2278;3.1753,1.8956,.8531;-1.3208,1.3554,1.2785;-2.7732,-1.1258,.5592;-2.3896,-.4609,1.1695;-1.0232,2.0998,-.2916;-.2523,1.533,-.4961;-1.9954,-1.5843,.221;-1.7495,1.6754,-.7893;3.339,1.8035,-.0912;3.9758,1.0835,-.1469;-2.9668,.5639,-1.613;-2.9889,-.0594,-.8552;-1.4598,.7914,2.0729;-.6368,.2942,2.1375; 1.0348216 0.5702104 0.5018289 -24.62966 -24.62721 -24.62509 -19.13629 -19.11998 -19.11874 -19.11737 -19.10895 -19.09235 -6.83214 -1.18453 -1.14021 -1.13687 -1.02663 -1.02197 -1.00839 -1.00501 -0.99191 -0.97827 -0.55820 -0.53797 -0.52822 -0.52364 -0.52293 -0.51792 -0.51207 -0.48731 -0.48119 -0.42673 -0.41495 -0.41102 -0.40620 -0.40327 -0.40057 -0.39669 -0.39446 -0.37395 -0.37090 -0.35530 -0.34433 -0.32491 -0.32077 -0.31932 -0.31593 -0.31047 -0.29873 -0.00330 0.01806 0.03202 0.03382 0.07771 0.08002 0.08888 0.09995 0.11483 0.12565 0.13391 0.13906 0.14635 0.14922 0.15473 0.16237 0.17106 0.17729 0.18378 0.18725 0.19745 0.20230 0.20689 0.21712 0.22634 0.23550 0.24860 0.25309 0.25922 0.26364 0.26688 0.27332 0.28021 0.28093 0.28432 0.28859 0.29063 0.29877 0.30574 0.32088 0.32555 0.33512 0.35067 0.36145 0.36773 0.39885 0.40251 0.42234 0.43965 0.45269 0.46701 0.48144 0.50433 0.50701 0.52708 0.52998 0.53304 0.53975 0.54820 0.57125 0.58073 0.58251 0.59225 0.61006 0.64404 0.65063 0.66738 0.68045 0.69795 0.76178 0.94892 0.95505 0.96909 0.97213 0.98394 0.98646 1.00091 1.00561 1.01719 1.02806 1.04126 1.05023 1.06498 1.07035 1.07847 1.08476 1.10958 1.13622 1.14985 1.18552 1.23223 1.24656 1.25841 1.27759 1.29636 1.31170 1.32622 1.33735 1.33955 1.35531 1.35683 1.36677 1.37966 1.39002 1.40215 1.40518 1.41346 1.42704 1.43355 1.45181 1.45782 1.47105 1.48773 1.50169 1.51030 1.52277 1.53342 1.55927 1.57107 1.58434 1.61018 1.65541 1.66138 1.69165 1.71531 1.73429 1.75237 1.78181 1.80607 1.81273 1.98154 1.99402 2.04842 2.05425 2.09087 2.09788 2.10901 2.14273 2.23855 2.28099 2.29299 2.31792 2.33542 2.37845 2.40270 2.43739 2.50148 2.57860 2.62455 2.64804 2.68112 2.69681 2.72555 2.73656 2.75969 2.79133 2.79377 2.84638 3.08392 3.09447 3.10751 3.12058 3.12522 3.13203 3.13616 3.14504 3.14976 3.16687 3.17109 3.22270 3.25746 3.32232 3.32560 3.34409 3.37441 3.37628 3.54359 3.68276 3.70215 3.71781 3.74946 3.78450 3.80137 3.81687 3.82152 3.82837 3.85075 3.85270 3.87983 3.88299 3.89177 3.91354 3.92879 3.93213 3.95774 3.97142 3.99417 4.12259 4.23880 4.26565 4.37955 4.66353 4.67504 5.01498 5.02202 5.03256 5.04703 5.08565 5.10339 5.33097 5.35891 5.37495 5.41202 5.44870 5.47065 5.60122 5.66657 5.67280 5.69460 5.70659 5.77506 6.31246 6.32657 6.34611 6.39272 6.42021 6.45894 6.47425 6.58501 6.61625 14.58431 49.87660 49.90211 49.91712 49.93072 49.96731 49.98436 66.84108 66.85635 66.86265 1-A. 4.7315 0.9034 0.6530 4.8611 -83.8958 -86.5692 -71.8431 10.2841 9.7081 3.6926 -3.1264 -5.7998 8.9263 10.2841 9.7081 3.6926 127.3519 -27.8955 -19.5937 -1.7876 9.8173 21.2939 20.7971 -8.5615 11.0255 3.0812 -1751.4193 -830.4104 -492.8846 6.5127 13.5205 6.2035 20.9685 51.4454 -9.5116 -503.1901 -406.5597 -211.2023 64.3625 36.9032 38.2591 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:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; 0.000000 1.432468 0.000000 1.445266 2.315662 0.000000 1.423168 2.312740 2.298476 0.000000 1.427079 2.330148 2.389509 2.376979 0.000000 2.001410 3.192705 2.656836 2.579672 0.978504 0.000000 4.928756 4.121338 5.570768 6.114817 4.487552 5.330518 0.000000 3.923891 5.278013 3.835680 4.207542 3.239028 2.317238 7.248744 0.000000 3.561659 3.808937 3.086134 4.930690 3.275434 3.630421 4.162079 4.501621 0.000000 3.721883 2.830213 3.633561 4.955238 4.153570 4.989695 3.216749 6.685888 2.976718 0.000000 3.601495 3.077458 3.219850 4.916763 3.948827 4.660030 3.647798 6.092951 2.147393 0.980013 0.000000 3.700907 3.937206 3.905284 5.013591 2.775372 3.148315 3.304942 4.342369 1.842898 3.709227 3.265517 0.000000 2.806406 3.188011 3.213369 4.067863 1.794528 2.243652 3.488619 3.789546 2.097032 3.643309 3.281198 0.983075 0.000000 2.900312 1.874821 3.038587 4.060711 3.477596 4.357828 3.314131 6.217667 3.140172 0.972087 1.525461 3.676623 3.356947 0.000000 3.971410 3.849030 4.292323 5.318567 3.198424 3.782332 2.363611 5.245448 2.212217 3.229850 2.987581 0.978515 1.553798 3.298240 0.000000 3.558625 4.904601 3.809801 3.667401 2.799535 1.821179 7.006822 0.966089 4.783390 6.646720 6.178035 4.389754 3.688581 6.070869 5.210871 0.000000 3.595327 4.996629 3.798967 3.356354 3.179084 2.267804 7.597091 1.528102 5.346469 6.975751 6.540405 5.145249 4.370430 6.326394 5.920899 0.966176 0.000000 4.872454 4.178835 5.274789 6.177202 4.454180 5.248686 0.965021 6.982999 3.447603 2.774443 3.021988 2.829701 3.204723 3.089107 1.859768 6.867576 7.486531 0.000000 4.350832 3.538171 4.634025 5.662020 4.209320 5.059371 1.547661 6.840146 3.108161 1.798618 2.166250 2.974414 3.182348 2.186749 2.130436 6.741827 7.265975 0.984228 0.000000 3.649902 3.861979 2.833602 4.950877 3.725844 4.075039 4.758198 4.832366 0.982010 2.836807 1.880431 2.805461 2.912484 3.059668 3.086408 5.171709 5.597522 4.027472 3.488194 0.000000 2.869603 3.272994 1.886889 4.082191 3.165415 3.476134 5.041152 4.301249 1.528018 2.960646 2.131575 3.059960 2.843925 2.886552 3.432710 4.576531 4.878963 4.449170 3.840817 0.971956 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:1.1089,-.9187,-.2485;-.0009,-1.6974,-.711;1.0276,-.8751,1.1938;2.306,-1.6204,-.565;1.0495,.3785,-.8403;1.831,.915,-.5975;-3.2436,.4024,-2.1465;3.1347,2.2962,.73;-1.1972,1.2559,1.3758;-2.519,-1.2657,.5067;-2.1838,-.6417,1.1841;-1.0828,2.0632,-.277;-.3425,1.4669,-.5276;-1.707,-1.5451,.0511;-1.8752,1.6644,-.69;3.3006,1.8823,-.127;3.9824,1.2213,.051;-3.374,.7115,-1.2417;-3.1341,-.0542,-.6718;-1.1794,.6327,2.1344;-.363,.1281,1.9814; 1.0460853 0.5705121 0.4928511 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 1.86153438e+00 3.55411342e-01 2.56924132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.005425551 0.003189066 0.004526430 0.003102598 -0.009518384 0.002397325 0.004189774 -0.000350636 -0.009230164 -0.010581319 0.003412491 0.000594333 0.002921139 0.001081294 0.001919520 -0.000758534 0.000604091 -0.000348182 -0.002105549 0.000524871 0.002892866 0.001977280 0.000231785 -0.003277042 0.000910219 0.001091618 0.001484556 0.002351786 -0.002890242 0.000223240 0.000934427 0.001222410 -0.001831704 0.003075068 0.001823692 -0.000561077 -0.004664444 0.000053858 0.000123180 -0.005136639 0.001629042 0.001224635 0.001020753 -0.001350494 0.001252013 0.001604439 0.000089336 0.002409302 -0.004058411 0.000519278 0.000250251 0.002618992 0.000529758 0.000823639 -0.000349957 -0.001544683 -0.002138543 0.002581081 -0.001457695 -0.001608846 -0.005058252 0.001109544 -0.001125730 0.010581319 0.003107610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.143390272978 -783.143390563557 -0.000000290579 -783.143390563859 -0.000000000302 -783.143390566953 -0.000000003094 -783.143390566995 -0.000000000041 -783.143390567 5 7.806367502515e+02 -3.177112271333e+03 9.614984008218e+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) PT22508.100S Wed Jun 28 09:25:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.988068 -0.481525 -0.488735 -0.481806 -0.941443 0.435051 0.307186 0.314331 0.398466 -0.732018 0.396124 -0.830884 0.416363 0.324033 0.404018 -0.615683 0.312145 -0.717852 0.405696 -0.720855 0.309318 -1.00000 -24.63698 -24.63292 -24.62852 -19.13678 -19.12028 -19.11769 -19.11419 -19.10733 -19.09747 -6.84170 -1.18529 -1.14419 -1.13876 -1.02471 -1.01738 -1.00481 -1.00168 -0.99110 -0.98147 -0.56333 -0.53780 -0.53023 -0.52651 -0.52228 -0.51819 -0.50854 -0.48784 -0.48198 -0.43068 -0.42055 -0.41288 -0.40660 -0.39961 -0.39845 -0.39258 -0.39131 -0.37787 -0.37229 -0.35953 -0.34779 -0.32715 -0.32090 -0.31785 -0.31399 -0.30975 -0.30284 -0.00218 0.01913 0.03138 0.03662 0.07502 0.07804 0.09223 0.10336 0.11511 0.12459 0.13016 0.14265 0.14905 0.15156 0.15720 0.15982 0.17022 0.17712 0.18433 0.19002 0.19871 0.20336 0.21066 0.21748 0.22567 0.22621 0.24216 0.24919 0.25203 0.26124 0.26703 0.27084 0.27394 0.28115 0.28247 0.28623 0.29386 0.29788 0.30218 0.31598 0.32347 0.33202 0.34408 0.36628 0.36857 0.38637 0.39770 0.40682 0.41524 0.44529 0.47126 0.48272 0.50107 0.50547 0.51154 0.52153 0.53230 0.54764 0.55213 0.56452 0.57576 0.58603 0.58998 0.59885 0.64853 0.65186 0.66508 0.67859 0.70240 0.76903 0.95108 0.95554 0.96364 0.97203 0.98705 0.98948 0.99827 1.01624 1.02510 1.04237 1.05061 1.05166 1.06751 1.06794 1.08454 1.09257 1.10538 1.13573 1.14999 1.18714 1.23764 1.24440 1.25121 1.26595 1.28345 1.29637 1.31361 1.33611 1.33763 1.34588 1.35408 1.36196 1.36433 1.37871 1.39465 1.39660 1.40400 1.41209 1.43345 1.44115 1.46074 1.46943 1.47651 1.48721 1.50012 1.51930 1.53879 1.54884 1.57324 1.60996 1.62749 1.65795 1.66822 1.67807 1.70320 1.73829 1.76182 1.79388 1.80343 1.81250 1.95659 1.97641 2.02708 2.04744 2.06329 2.09486 2.18299 2.23163 2.24846 2.26307 2.27978 2.30688 2.33822 2.35430 2.39614 2.43714 2.47438 2.57212 2.59239 2.59911 2.65584 2.69674 2.71416 2.73447 2.74516 2.76905 2.80715 2.83827 3.08254 3.08568 3.10017 3.10438 3.12000 3.12525 3.12869 3.15253 3.15493 3.16498 3.16683 3.20609 3.25022 3.31013 3.31155 3.33779 3.35708 3.38841 3.53947 3.67760 3.68418 3.70892 3.75943 3.79401 3.79821 3.81493 3.81995 3.83659 3.84674 3.85421 3.87584 3.88097 3.89091 3.91112 3.93310 3.93783 3.94421 3.95475 3.97877 4.10387 4.21004 4.23488 4.36085 4.65051 4.66169 4.99505 5.01750 5.03103 5.05072 5.08022 5.09282 5.31842 5.35147 5.37442 5.41213 5.44596 5.46646 5.59666 5.64465 5.66768 5.69900 5.70431 5.76132 6.31506 6.32217 6.34990 6.39281 6.43034 6.46392 6.49186 6.61220 6.64829 14.55525 49.87035 49.88348 49.91089 49.92685 49.95558 49.97277 66.83568 66.85200 66.86021 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 0.977533 -0.477978 -0.491542 -0.478004 -0.914567 0.456521 0.316569 0.316472 0.380895 -0.742569 0.373784 -0.829752 0.415844 0.335696 0.415174 -0.629231 0.316353 -0.747390 0.415086 -0.725922 0.317028 -1.00000 1.60351393e+00 7.59566161e-01 -1.52144669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0757 1.9306 -0.3867 4.5264 -78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431 -0.2789 -6.5731 6.8520 12.7615 16.4140 3.9431 117.3281 -14.3405 -35.0201 14.6161 15.8394 11.5305 -1.1547 -4.8035 14.7196 7.3200 -1748.8380 -822.2515 -472.5675 85.0441 102.6432 30.6012 35.2196 95.6487 -18.6559 -488.4900 -327.5016 -205.4970 72.8211 46.5583 19.3821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1433906 8.783E-9 1.293E-5 -14.0864265,5.9712518,8.1151747,0.0394748,2.0736501,-10.8721631 C01 [X(B1F3H11O6)] -0.6390112 1.660905 -0.0663709 -0.000025697 -0.000030388 -0.000011036 0.000002399 -0.000005614 -0.000003117 -0.000000584 -0.000004810 0.000004248 0.000001760 -0.000006519 0.000002333 0.000031763 0.000017435 0.000025288 -0.000018806 -0.000005011 -0.000014850 0.000006601 0.000002866 -0.000000665 -0.000009565 -0.000014292 0.000000112 -0.000003237 0.000008821 0.000007865 0.000030168 -0.000004294 0.000012691 0.000002885 0.000002817 -0.000000782 -0.000018034 0.000015378 -0.000015497 0.000030719 -0.000010085 0.000005611 -0.000013604 0.000011047 -0.000005926 -0.000013912 -0.000001081 0.000003428 -0.000014558 0.000019824 0.000002213 -0.000009707 -0.000017627 0.000000513 0.000009123 0.000023305 -0.000009706 0.000006053 -0.000001398 0.000001562 0.000014438 -0.000002170 -0.000005814 -0.000008206 0.000001796 0.000001529 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:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF18 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:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; Optimization acidity/ CONF18 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/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 13 16 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4325 1.4453 1.4232 1.4271 0.9785 1.7945 1.8212 0.965 0.9661 1.8429 0.982 0.98 0.9721 1.7986 1.8804 0.9831 0.9785 1.8598 0.9662 0.9842 0.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 9 9 13 6 6 8 7 7 15 9 9 11 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 13 14 19 19 13 15 15 8 17 17 15 19 19 11 21 21 107.1584 108.1692 109.1481 106.5063 112.5876 113.0144 111.2367 120.7533 104.1104 102.7856 98.1076 99.9113 90.5508 98.6132 104.7663 108.552 104.6955 104.5271 109.4742 105.1135 91.7425 91.7212 102.8884 90.9859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 12 10 5 12 10 5 12 10 5 12 10 6 9 11 13 15 19 6 9 11 13 15 19 16 20 20 12 18 18 16 20 20 12 18 18 4 1 1 7 1 1 4 1 1 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8452 165.7602 183.4479 174.8085 174.5763 180.5054 185.1795 173.7314 176.4287 171.6648 188.7 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 6 6 1 1 13 13 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 6 13 6 13 6 13 9 15 9 15 8 17 8 17 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 -175.7469 61.8698 65.3923 -56.991 -55.3411 -177.7244 30.0381 -68.334 -94.4545 167.1734 -84.6823 26.3269 46.7552 157.7644 145.5231 36.3131 41.6288 -67.5812 80.6063 -22.3636 -19.7054 -122.6753 -138.0442 -32.3257 -46.8413 58.8773 -81.7827 8.802 22.6499 113.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00076 0.00108 0.00214 0.00255 0.00367 0.00479 0.00647 0.00699 0.00760 0.00835 0.00923 0.00970 0.01057 0.01144 0.01265 0.01292 0.01380 0.01389 0.01486 0.01523 0.01652 0.01778 0.01880 0.01977 0.02125 0.02334 0.03028 0.03993 0.05343 0.05978 0.06621 0.07028 0.08003 0.08247 0.08713 0.09470 0.16066 0.16591 0.18403 0.21853 0.26024 0.26738 0.35149 0.39229 0.43504 0.44824 0.45327 0.46564 0.47059 0.47746 0.49034 0.49127 0.52259 0.52573 0.52666 1.10321 Angle between quadratic step and forces= 76.18 degrees. 1 2 3 0.00232607 0.00000317 0.00000000 0.00000233 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.70697 2.73116 2.68940 2.69679 1.84911 3.39117 3.44153 1.82362 1.82564 3.48257 1.85573 1.85196 1.83698 3.39890 3.55350 1.85774 1.84912 3.51445 1.82581 1.85992 1.83673 1.87027 1.88791 1.90499 1.85889 1.96502 1.97247 1.94145 2.10754 1.81707 1.79395 1.71230 1.74378 1.58041 1.72113 1.82852 1.89459 1.82728 1.82434 1.91069 1.83458 1.60121 1.60084 1.79574 1.58800 3.12163 2.91200 2.89306 3.20177 3.05098 3.04693 3.15041 3.23199 3.03219 3.07926 2.99612 3.29344 -3.06736 1.07983 1.14131 -0.99468 -0.96588 -3.10188 0.52426 -1.19265 -1.64854 2.91773 -1.47798 0.45949 0.81603 2.75351 2.53986 0.63378 0.72656 -1.17951 1.40684 -0.39032 -0.34392 -2.14109 -2.40933 -0.56419 -0.81753 1.02760 -1.42738 0.15362 0.39532 1.97632 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00018 -0.00000 0.00018 0.00074 -0.00001 0.00000 -0.00086 0.00006 0.00001 0.00005 -0.00059 0.00004 -0.00008 0.00006 -0.00124 0.00001 0.00004 -0.00000 -0.00005 0.00007 0.00007 0.00006 -0.00004 -0.00010 -0.00035 0.00009 0.00070 -0.00007 -0.00026 0.00142 0.00050 -0.00033 -0.00012 -0.00204 -0.00218 -0.00003 0.00104 0.00012 0.00051 -0.00004 -0.00009 0.00025 -0.00095 0.00033 -0.00042 -0.00029 0.00047 0.00018 0.00039 -0.00007 -0.00025 0.00000 -0.00062 0.00157 0.00237 0.00162 0.00241 0.00166 0.00243 0.00168 -0.00233 -0.00215 -0.00261 -0.00244 -0.00084 -0.00284 -0.00055 -0.00254 0.00293 0.00173 0.00291 0.00171 0.00038 0.00047 -0.00099 -0.00091 -0.00241 -0.00195 -0.00201 -0.00155 0.00060 0.00086 0.00056 0.00081 -0.00004 -0.00003 -0.00004 0.00018 -0.00000 0.00018 0.00074 -0.00001 0.00000 -0.00086 0.00006 0.00001 0.00005 -0.00059 0.00004 -0.00008 0.00006 -0.00124 0.00001 0.00004 -0.00000 -0.00005 0.00007 0.00007 0.00006 -0.00004 -0.00010 -0.00035 0.00010 0.00070 -0.00006 -0.00026 0.00142 0.00050 -0.00033 -0.00012 -0.00204 -0.00218 -0.00003 0.00104 0.00012 0.00051 -0.00004 -0.00009 0.00025 -0.00095 0.00033 -0.00042 -0.00029 0.00047 0.00018 0.00039 -0.00007 -0.00025 0.00000 -0.00062 0.00157 0.00237 0.00162 0.00241 0.00166 0.00243 0.00168 -0.00233 -0.00215 -0.00261 -0.00244 -0.00084 -0.00284 -0.00055 -0.00254 0.00293 0.00173 0.00291 0.00171 0.00038 0.00047 -0.00099 -0.00091 -0.00242 -0.00195 -0.00201 -0.00155 0.00060 0.00086 0.00056 0.00081 2.70693 2.73112 2.68936 2.69697 1.84910 3.39135 3.44227 1.82362 1.82565 3.48171 1.85579 1.85196 1.83703 3.39831 3.55354 1.85767 1.84918 3.51321 1.82582 1.85996 1.83673 1.87022 1.88798 1.90506 1.85895 1.96498 1.97237 1.94110 2.10764 1.81777 1.79388 1.71204 1.74520 1.58091 1.72080 1.82840 1.89255 1.82510 1.82431 1.91173 1.83469 1.60172 1.60080 1.79565 1.58826 3.12069 2.91233 2.89264 3.20148 3.05146 3.04711 3.15080 3.23192 3.03194 3.07926 2.99549 3.29501 -3.06500 1.08145 1.14372 -0.99302 -0.96345 -3.10019 0.52193 -1.19481 -1.65116 2.91529 -1.47883 0.45666 0.81548 2.75097 2.54279 0.63552 0.72947 -1.17780 1.40723 -0.38985 -0.34492 -2.14199 -2.41174 -0.56614 -0.81955 1.02606 -1.42678 0.15448 0.39587 1.97713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.005688 0.002325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042452e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 651.8447919151 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) -0.0204270225 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432468 0.000000 1.445266 2.315662 0.000000 1.423168 2.312740 2.298476 0.000000 1.427079 2.330148 2.389509 2.376979 0.000000 2.001410 3.192705 2.656836 2.579672 0.978504 0.000000 4.928756 4.121338 5.570768 6.114817 4.487552 5.330518 0.000000 3.923891 5.278013 3.835680 4.207542 3.239028 2.317238 7.248744 0.000000 3.561659 3.808937 3.086134 4.930690 3.275434 3.630421 4.162079 4.501621 0.000000 3.721883 2.830213 3.633561 4.955238 4.153570 4.989695 3.216749 6.685888 2.976718 0.000000 3.601495 3.077458 3.219850 4.916763 3.948827 4.660030 3.647798 6.092951 2.147393 0.980013 0.000000 3.700907 3.937206 3.905284 5.013591 2.775372 3.148315 3.304942 4.342369 1.842898 3.709227 3.265517 0.000000 2.806406 3.188011 3.213369 4.067863 1.794528 2.243652 3.488619 3.789546 2.097032 3.643309 3.281198 0.983075 0.000000 2.900312 1.874821 3.038587 4.060711 3.477596 4.357828 3.314131 6.217667 3.140172 0.972087 1.525461 3.676623 3.356947 0.000000 3.971410 3.849030 4.292323 5.318567 3.198424 3.782332 2.363611 5.245448 2.212217 3.229850 2.987581 0.978515 1.553798 3.298240 0.000000 3.558625 4.904601 3.809801 3.667401 2.799535 1.821179 7.006822 0.966089 4.783390 6.646720 6.178035 4.389754 3.688581 6.070869 5.210871 0.000000 3.595327 4.996629 3.798967 3.356354 3.179084 2.267804 7.597091 1.528102 5.346469 6.975751 6.540405 5.145249 4.370430 6.326394 5.920899 0.966176 0.000000 4.872454 4.178835 5.274789 6.177202 4.454180 5.248686 0.965021 6.982999 3.447603 2.774443 3.021988 2.829701 3.204723 3.089107 1.859768 6.867576 7.486531 0.000000 4.350832 3.538171 4.634025 5.662020 4.209320 5.059371 1.547661 6.840146 3.108161 1.798618 2.166250 2.974414 3.182348 2.186749 2.130436 6.741827 7.265975 0.984228 0.000000 3.649902 3.861979 2.833602 4.950877 3.725844 4.075039 4.758198 4.832366 0.982010 2.836807 1.880431 2.805461 2.912484 3.059668 3.086408 5.171709 5.597522 4.027472 3.488194 0.000000 2.869603 3.272994 1.886889 4.082191 3.165415 3.476134 5.041152 4.301249 1.528018 2.960646 2.131575 3.059960 2.843925 2.886552 3.432710 4.576531 4.878963 4.449170 3.840817 0.971956 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:1.1089,-.9187,-.2485;-.0009,-1.6974,-.711;1.0276,-.8751,1.1938;2.306,-1.6204,-.565;1.0495,.3785,-.8403;1.831,.915,-.5975;-3.2436,.4024,-2.1465;3.1347,2.2962,.73;-1.1972,1.2559,1.3758;-2.519,-1.2657,.5067;-2.1838,-.6417,1.1841;-1.0828,2.0632,-.277;-.3425,1.4669,-.5276;-1.707,-1.5451,.0511;-1.8752,1.6644,-.69;3.3006,1.8823,-.127;3.9824,1.2213,.051;-3.374,.7115,-1.2417;-3.1341,-.0542,-.6718;-1.1794,.6327,2.1344;-.363,.1281,1.9814; 1.0460853 0.5705121 0.4928511 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= 2.48D-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 -783.143390566992 -783.143390567 1 7.806367273283e+02 -3.177112281934e+03 9.614984343456e+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= 3.25D+01 1.04D+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= 1.87D+00 1.70D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.45D-02 2.19D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.02D-04 8.47D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.70D-07 3.76D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.19D-10 1.71D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.53D-13 6.34D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.54D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.710 0.185 83.376 1.501 0.049 83.047 81.068 -1.047 78.118 1.282 0.899 78.447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6042.400S Wed Jun 28 09:38:26 2023 -24.63698 -24.63292 -24.62852 -19.13678 -19.12028 -19.11769 -19.11419 -19.10733 -19.09747 -6.84170 -1.18529 -1.14419 -1.13876 -1.02471 -1.01738 -1.00481 -1.00168 -0.99110 -0.98147 -0.56333 -0.53780 -0.53023 -0.52651 -0.52228 -0.51819 -0.50854 -0.48784 -0.48198 -0.43068 -0.42055 -0.41288 -0.40660 -0.39961 -0.39845 -0.39258 -0.39131 -0.37787 -0.37229 -0.35953 -0.34779 -0.32715 -0.32090 -0.31785 -0.31399 -0.30975 -0.30284 -0.00218 0.01913 0.03138 0.03662 0.07502 0.07804 0.09223 0.10336 0.11511 0.12459 0.13016 0.14265 0.14905 0.15156 0.15720 0.15982 0.17022 0.17712 0.18433 0.19002 0.19871 0.20336 0.21066 0.21748 0.22567 0.22621 0.24216 0.24919 0.25203 0.26124 0.26703 0.27084 0.27394 0.28115 0.28247 0.28623 0.29386 0.29788 0.30218 0.31598 0.32347 0.33202 0.34408 0.36628 0.36857 0.38637 0.39770 0.40682 0.41524 0.44529 0.47126 0.48272 0.50107 0.50547 0.51154 0.52153 0.53230 0.54764 0.55213 0.56452 0.57576 0.58603 0.58998 0.59885 0.64853 0.65186 0.66508 0.67859 0.70240 0.76903 0.95108 0.95554 0.96364 0.97203 0.98705 0.98948 0.99827 1.01624 1.02510 1.04237 1.05061 1.05166 1.06751 1.06794 1.08454 1.09258 1.10538 1.13573 1.14999 1.18714 1.23764 1.24440 1.25121 1.26595 1.28345 1.29637 1.31361 1.33611 1.33763 1.34588 1.35408 1.36196 1.36433 1.37871 1.39465 1.39660 1.40400 1.41209 1.43345 1.44115 1.46074 1.46943 1.47651 1.48721 1.50012 1.51930 1.53879 1.54884 1.57324 1.60996 1.62749 1.65795 1.66822 1.67807 1.70320 1.73829 1.76182 1.79389 1.80343 1.81250 1.95659 1.97641 2.02708 2.04744 2.06329 2.09486 2.18299 2.23163 2.24846 2.26307 2.27978 2.30688 2.33822 2.35430 2.39614 2.43714 2.47438 2.57212 2.59239 2.59911 2.65584 2.69674 2.71416 2.73447 2.74516 2.76905 2.80715 2.83827 3.08254 3.08568 3.10017 3.10438 3.12000 3.12525 3.12869 3.15253 3.15493 3.16498 3.16683 3.20609 3.25022 3.31013 3.31155 3.33779 3.35708 3.38841 3.53947 3.67760 3.68418 3.70892 3.75943 3.79401 3.79821 3.81493 3.81995 3.83659 3.84674 3.85421 3.87584 3.88097 3.89091 3.91112 3.93310 3.93784 3.94421 3.95475 3.97877 4.10387 4.21004 4.23488 4.36085 4.65051 4.66169 4.99505 5.01750 5.03103 5.05072 5.08022 5.09282 5.31842 5.35147 5.37442 5.41213 5.44596 5.46646 5.59666 5.64465 5.66768 5.69901 5.70431 5.76132 6.31506 6.32217 6.34990 6.39281 6.43034 6.46392 6.49186 6.61220 6.64829 14.55525 49.87035 49.88348 49.91089 49.92685 49.95558 49.97277 66.83568 66.85200 66.86021 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 0.977533 -0.477978 -0.491542 -0.478004 -0.914567 0.456521 0.316569 0.316472 0.380895 -0.742568 0.373784 -0.829751 0.415843 0.335695 0.415174 -0.629231 0.316352 -0.747390 0.415087 -0.725922 0.317029 -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 0.977533 -0.477978 -0.491542 -0.478004 -0.458046 -0.033089 0.001266 0.003594 -0.015735 -0.027999 -1.00000 1.60351369e+00 7.59567268e-01 -1.52144273e-01 8.67100766e+01 1.85201432e-01 8.33760538e+01 1.50096202e+00 4.90616429e-02 8.30466212e+01 -21.3847 -5.8849 -0.0009 -0.0004 0.0006 8.9472 20.4695 27.6531 39.3927 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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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:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; 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/ CONF18 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 46 651.8447919151 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) -0.0204270225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432468 0.000000 1.445266 2.315662 0.000000 1.423168 2.312740 2.298476 0.000000 1.427079 2.330148 2.389509 2.376979 0.000000 2.001410 3.192705 2.656836 2.579672 0.978504 0.000000 4.928756 4.121338 5.570768 6.114817 4.487552 5.330518 0.000000 3.923891 5.278013 3.835680 4.207542 3.239028 2.317238 7.248744 0.000000 3.561659 3.808937 3.086134 4.930690 3.275434 3.630421 4.162079 4.501621 0.000000 3.721883 2.830213 3.633561 4.955238 4.153570 4.989695 3.216749 6.685888 2.976718 0.000000 3.601495 3.077458 3.219850 4.916763 3.948827 4.660030 3.647798 6.092951 2.147393 0.980013 0.000000 3.700907 3.937206 3.905284 5.013591 2.775372 3.148315 3.304942 4.342369 1.842898 3.709227 3.265517 0.000000 2.806406 3.188011 3.213369 4.067863 1.794528 2.243652 3.488619 3.789546 2.097032 3.643309 3.281198 0.983075 0.000000 2.900312 1.874821 3.038587 4.060711 3.477596 4.357828 3.314131 6.217667 3.140172 0.972087 1.525461 3.676623 3.356947 0.000000 3.971410 3.849030 4.292323 5.318567 3.198424 3.782332 2.363611 5.245448 2.212217 3.229850 2.987581 0.978515 1.553798 3.298240 0.000000 3.558625 4.904601 3.809801 3.667401 2.799535 1.821179 7.006822 0.966089 4.783390 6.646720 6.178035 4.389754 3.688581 6.070869 5.210871 0.000000 3.595327 4.996629 3.798967 3.356354 3.179084 2.267804 7.597091 1.528102 5.346469 6.975751 6.540405 5.145249 4.370430 6.326394 5.920899 0.966176 0.000000 4.872454 4.178835 5.274789 6.177202 4.454180 5.248686 0.965021 6.982999 3.447603 2.774443 3.021988 2.829701 3.204723 3.089107 1.859768 6.867576 7.486531 0.000000 4.350832 3.538171 4.634025 5.662020 4.209320 5.059371 1.547661 6.840146 3.108161 1.798618 2.166250 2.974414 3.182348 2.186749 2.130436 6.741827 7.265975 0.984228 0.000000 3.649902 3.861979 2.833602 4.950877 3.725844 4.075039 4.758198 4.832366 0.982010 2.836807 1.880431 2.805461 2.912484 3.059668 3.086408 5.171709 5.597522 4.027472 3.488194 0.000000 2.869603 3.272994 1.886889 4.082191 3.165415 3.476134 5.041152 4.301249 1.528018 2.960646 2.131575 3.059960 2.843925 2.886552 3.432710 4.576531 4.878963 4.449170 3.840817 0.971956 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:1.1089,-.9187,-.2485;-.0009,-1.6974,-.711;1.0276,-.8751,1.1938;2.306,-1.6204,-.565;1.0495,.3785,-.8403;1.831,.915,-.5975;-3.2436,.4024,-2.1465;3.1347,2.2962,.73;-1.1972,1.2559,1.3758;-2.519,-1.2657,.5067;-2.1838,-.6417,1.1841;-1.0828,2.0632,-.277;-.3425,1.4669,-.5276;-1.707,-1.5451,.0511;-1.8752,1.6644,-.69;3.3006,1.8823,-.127;3.9824,1.2213,.051;-3.374,.7115,-1.2417;-3.1341,-.0542,-.6718;-1.1794,.6327,2.1344;-.363,.1281,1.9814; 1.0460853 0.5705121 0.4928511 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= 2.48D-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 -783.143390566984 -783.143390567 1 7.806367616361e+02 -3.177112293407e+03 9.614984115105e+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. PT109.600S Wed Jun 28 09:38:40 2023 -24.63698 -24.63292 -24.62852 -19.13678 -19.12028 -19.11769 -19.11419 -19.10733 -19.09747 -6.84170 -1.18529 -1.14419 -1.13876 -1.02471 -1.01738 -1.00481 -1.00168 -0.99110 -0.98147 -0.56333 -0.53780 -0.53023 -0.52651 -0.52228 -0.51819 -0.50854 -0.48784 -0.48198 -0.43068 -0.42055 -0.41288 -0.40660 -0.39961 -0.39845 -0.39258 -0.39131 -0.37787 -0.37229 -0.35953 -0.34779 -0.32715 -0.32090 -0.31785 -0.31399 -0.30975 -0.30284 -0.00218 0.01913 0.03138 0.03662 0.07502 0.07804 0.09223 0.10336 0.11511 0.12459 0.13016 0.14265 0.14905 0.15156 0.15720 0.15982 0.17022 0.17712 0.18433 0.19002 0.19871 0.20336 0.21066 0.21748 0.22567 0.22621 0.24216 0.24919 0.25203 0.26124 0.26703 0.27084 0.27394 0.28115 0.28247 0.28623 0.29386 0.29788 0.30218 0.31598 0.32347 0.33202 0.34408 0.36628 0.36857 0.38637 0.39770 0.40682 0.41524 0.44529 0.47126 0.48272 0.50107 0.50547 0.51154 0.52153 0.53230 0.54764 0.55213 0.56452 0.57576 0.58603 0.58998 0.59885 0.64853 0.65186 0.66508 0.67859 0.70240 0.76903 0.95108 0.95554 0.96364 0.97203 0.98705 0.98948 0.99827 1.01624 1.02510 1.04237 1.05061 1.05166 1.06751 1.06794 1.08454 1.09257 1.10538 1.13573 1.14999 1.18714 1.23764 1.24440 1.25121 1.26595 1.28345 1.29637 1.31361 1.33611 1.33763 1.34588 1.35408 1.36196 1.36433 1.37871 1.39465 1.39660 1.40400 1.41209 1.43345 1.44115 1.46074 1.46943 1.47651 1.48721 1.50012 1.51930 1.53879 1.54884 1.57324 1.60996 1.62749 1.65795 1.66822 1.67807 1.70320 1.73829 1.76182 1.79388 1.80343 1.81250 1.95659 1.97641 2.02708 2.04744 2.06329 2.09486 2.18299 2.23163 2.24846 2.26307 2.27978 2.30688 2.33822 2.35430 2.39614 2.43714 2.47438 2.57212 2.59239 2.59911 2.65584 2.69674 2.71416 2.73447 2.74516 2.76905 2.80715 2.83827 3.08254 3.08568 3.10017 3.10438 3.12000 3.12525 3.12869 3.15253 3.15493 3.16498 3.16683 3.20609 3.25022 3.31013 3.31155 3.33779 3.35708 3.38841 3.53947 3.67760 3.68418 3.70892 3.75943 3.79401 3.79821 3.81493 3.81995 3.83659 3.84674 3.85421 3.87584 3.88097 3.89091 3.91112 3.93310 3.93783 3.94421 3.95475 3.97877 4.10387 4.21004 4.23488 4.36085 4.65051 4.66169 4.99505 5.01750 5.03103 5.05072 5.08022 5.09282 5.31842 5.35147 5.37442 5.41213 5.44596 5.46646 5.59666 5.64465 5.66768 5.69900 5.70431 5.76132 6.31506 6.32217 6.34990 6.39281 6.43034 6.46392 6.49186 6.61220 6.64829 14.55525 49.87034 49.88348 49.91089 49.92685 49.95558 49.97277 66.83568 66.85200 66.86021 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 0.977533 -0.477978 -0.491542 -0.478004 -0.914567 0.456521 0.316569 0.316472 0.380895 -0.742569 0.373784 -0.829753 0.415844 0.335696 0.415175 -0.629232 0.316353 -0.747390 0.415087 -0.725922 0.317028 -1.00000 4.0757 1.9306 -0.3867 4.5264 -78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431 -0.2789 -6.5731 6.8520 12.7615 16.4140 3.9431 117.3281 -14.3405 -35.0201 14.6161 15.8395 11.5305 -1.1547 -4.8035 14.7196 7.3200 -1748.8377 -822.2514 -472.5675 85.0441 102.6432 30.6013 35.2196 95.6487 -18.6559 -488.4899 -327.5016 -205.4969 72.8211 46.5583 19.3821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF18 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1433906 RMSD=9.550e-09 Dipole=-0.6390118,1.6609048,-0.066371 Quadrupole=-14.0864266,5.9712495,8.1151771,0.0394729,2.0736483,-10.8721649 PG=C01 [X(B1F3H11O6)] 0 -1.4463298581 0.0188196368 -0.1097626378 0 -1.3088324705 -1.2909674911 0.4537224582 0 -1.0213072272 -0.0634737106 -1.4886671962 0 -2.8304420753 0.3491718757 -0.1322939792 0 -0.6652015576 0.9398587533 0.6505535339 0 -0.7895373948 1.8568957422 0.3326624921 0 2.0368935037 -1.9501566949 2.7682442518 0 -0.4508736313 3.7015135478 -1.028324127 0 2.0159120029 -0.0630578174 -0.9413813634 0 1.0250412214 -2.7633534625 -0.174941165 0 1.3731321501 -2.1081013244 -0.8151769359 0 2.0948430577 0.6658577309 0.7493951198 0 1.1159680122 0.7549100023 0.7670018912 0 0.1627085621 -2.387510988 0.070168357 0 2.2799443052 -0.152311507 1.2532083996 0 -1.048215997 3.5508028159 -0.2841486171 0 -1.9294610457 3.5356117339 -0.6799681138 0 2.5497304199 -1.8526595462 1.9566055439 0 1.9976333351 -2.2639601316 1.2532387465 0 1.7595727732 -0.5320028786 -1.7652287338 0 0.8126251908 -0.3280239103 -1.8451133328 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; 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/ CONF18 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 46 651.8447919151 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) -0.0204270225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432468 0.000000 1.445266 2.315662 0.000000 1.423168 2.312740 2.298476 0.000000 1.427079 2.330148 2.389509 2.376979 0.000000 2.001410 3.192705 2.656836 2.579672 0.978504 0.000000 4.928756 4.121338 5.570768 6.114817 4.487552 5.330518 0.000000 3.923891 5.278013 3.835680 4.207542 3.239028 2.317238 7.248744 0.000000 3.561659 3.808937 3.086134 4.930690 3.275434 3.630421 4.162079 4.501621 0.000000 3.721883 2.830213 3.633561 4.955238 4.153570 4.989695 3.216749 6.685888 2.976718 0.000000 3.601495 3.077458 3.219850 4.916763 3.948827 4.660030 3.647798 6.092951 2.147393 0.980013 0.000000 3.700907 3.937206 3.905284 5.013591 2.775372 3.148315 3.304942 4.342369 1.842898 3.709227 3.265517 0.000000 2.806406 3.188011 3.213369 4.067863 1.794528 2.243652 3.488619 3.789546 2.097032 3.643309 3.281198 0.983075 0.000000 2.900312 1.874821 3.038587 4.060711 3.477596 4.357828 3.314131 6.217667 3.140172 0.972087 1.525461 3.676623 3.356947 0.000000 3.971410 3.849030 4.292323 5.318567 3.198424 3.782332 2.363611 5.245448 2.212217 3.229850 2.987581 0.978515 1.553798 3.298240 0.000000 3.558625 4.904601 3.809801 3.667401 2.799535 1.821179 7.006822 0.966089 4.783390 6.646720 6.178035 4.389754 3.688581 6.070869 5.210871 0.000000 3.595327 4.996629 3.798967 3.356354 3.179084 2.267804 7.597091 1.528102 5.346469 6.975751 6.540405 5.145249 4.370430 6.326394 5.920899 0.966176 0.000000 4.872454 4.178835 5.274789 6.177202 4.454180 5.248686 0.965021 6.982999 3.447603 2.774443 3.021988 2.829701 3.204723 3.089107 1.859768 6.867576 7.486531 0.000000 4.350832 3.538171 4.634025 5.662020 4.209320 5.059371 1.547661 6.840146 3.108161 1.798618 2.166250 2.974414 3.182348 2.186749 2.130436 6.741827 7.265975 0.984228 0.000000 3.649902 3.861979 2.833602 4.950877 3.725844 4.075039 4.758198 4.832366 0.982010 2.836807 1.880431 2.805461 2.912484 3.059668 3.086408 5.171709 5.597522 4.027472 3.488194 0.000000 2.869603 3.272994 1.886889 4.082191 3.165415 3.476134 5.041152 4.301249 1.528018 2.960646 2.131575 3.059960 2.843925 2.886552 3.432710 4.576531 4.878963 4.449170 3.840817 0.971956 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:1.1089,-.9187,-.2485;-.0009,-1.6974,-.711;1.0276,-.8751,1.1938;2.306,-1.6204,-.565;1.0495,.3785,-.8403;1.831,.915,-.5975;-3.2436,.4024,-2.1465;3.1347,2.2962,.73;-1.1972,1.2559,1.3758;-2.519,-1.2657,.5067;-2.1838,-.6417,1.1841;-1.0828,2.0632,-.277;-.3425,1.4669,-.5276;-1.707,-1.5451,.0511;-1.8752,1.6644,-.69;3.3006,1.8823,-.127;3.9824,1.2213,.051;-3.374,.7115,-1.2417;-3.1341,-.0542,-.6718;-1.1794,.6327,2.1344;-.363,.1281,1.9814; 1.0460853 0.5705121 0.4928511 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= 2.48D-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 -783.143390566985 -783.143390567 1 7.806367616361e+02 -3.177112293407e+03 9.614984115105e+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. PT1400.300S Wed Jun 28 09:41:59 2023 -24.63698 -24.63292 -24.62852 -19.13678 -19.12028 -19.11769 -19.11419 -19.10733 -19.09747 -6.84170 -1.18529 -1.14419 -1.13876 -1.02471 -1.01738 -1.00481 -1.00168 -0.99110 -0.98147 -0.56333 -0.53780 -0.53023 -0.52651 -0.52228 -0.51819 -0.50854 -0.48784 -0.48198 -0.43068 -0.42055 -0.41288 -0.40660 -0.39961 -0.39845 -0.39258 -0.39131 -0.37787 -0.37229 -0.35953 -0.34779 -0.32715 -0.32090 -0.31785 -0.31399 -0.30975 -0.30284 -0.00218 0.01913 0.03138 0.03662 0.07502 0.07804 0.09223 0.10336 0.11511 0.12459 0.13016 0.14265 0.14905 0.15156 0.15720 0.15982 0.17022 0.17712 0.18433 0.19002 0.19871 0.20336 0.21066 0.21748 0.22567 0.22621 0.24216 0.24919 0.25203 0.26124 0.26703 0.27084 0.27394 0.28115 0.28247 0.28623 0.29386 0.29788 0.30218 0.31598 0.32347 0.33202 0.34408 0.36628 0.36857 0.38637 0.39770 0.40682 0.41524 0.44529 0.47126 0.48272 0.50107 0.50547 0.51154 0.52153 0.53230 0.54764 0.55213 0.56452 0.57576 0.58603 0.58998 0.59885 0.64853 0.65186 0.66508 0.67859 0.70240 0.76903 0.95108 0.95554 0.96364 0.97203 0.98705 0.98948 0.99827 1.01624 1.02510 1.04237 1.05061 1.05166 1.06751 1.06794 1.08454 1.09257 1.10538 1.13573 1.14999 1.18714 1.23764 1.24440 1.25121 1.26595 1.28345 1.29637 1.31361 1.33611 1.33763 1.34588 1.35408 1.36196 1.36433 1.37871 1.39465 1.39660 1.40400 1.41209 1.43345 1.44115 1.46074 1.46943 1.47651 1.48721 1.50012 1.51930 1.53879 1.54884 1.57324 1.60996 1.62749 1.65795 1.66822 1.67807 1.70320 1.73829 1.76182 1.79388 1.80343 1.81250 1.95659 1.97641 2.02708 2.04744 2.06329 2.09486 2.18299 2.23163 2.24846 2.26307 2.27978 2.30688 2.33822 2.35430 2.39614 2.43714 2.47438 2.57212 2.59239 2.59911 2.65584 2.69674 2.71416 2.73447 2.74516 2.76905 2.80715 2.83827 3.08254 3.08568 3.10017 3.10438 3.12000 3.12525 3.12869 3.15253 3.15493 3.16498 3.16683 3.20609 3.25022 3.31013 3.31155 3.33779 3.35708 3.38841 3.53947 3.67760 3.68418 3.70892 3.75943 3.79401 3.79821 3.81493 3.81995 3.83659 3.84674 3.85421 3.87584 3.88097 3.89091 3.91112 3.93310 3.93783 3.94421 3.95475 3.97877 4.10387 4.21004 4.23488 4.36085 4.65051 4.66169 4.99505 5.01750 5.03103 5.05072 5.08022 5.09282 5.31842 5.35147 5.37442 5.41213 5.44596 5.46646 5.59666 5.64465 5.66768 5.69900 5.70431 5.76132 6.31506 6.32217 6.34990 6.39281 6.43034 6.46392 6.49186 6.61220 6.64829 14.55525 49.87034 49.88348 49.91089 49.92685 49.95558 49.97277 66.83568 66.85200 66.86021 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 0.977533 -0.477978 -0.491542 -0.478004 -0.914567 0.456521 0.316569 0.316472 0.380895 -0.742569 0.373784 -0.829753 0.415844 0.335696 0.415175 -0.629232 0.316353 -0.747390 0.415087 -0.725922 0.317028 -1.00000 4.0757 1.9306 -0.3867 4.5264 -78.4527 -84.7470 -71.3219 12.7615 16.4140 3.9431 -0.2789 -6.5731 6.8520 12.7615 16.4140 3.9431 117.3281 -14.3405 -35.0201 14.6161 15.8395 11.5305 -1.1547 -4.8035 14.7196 7.3200 -1748.8377 -822.2514 -472.5675 85.0441 102.6432 30.6013 35.2196 95.6487 -18.6559 -488.4899 -327.5016 -205.4969 72.8211 46.5583 19.3821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF18 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1433906 RMSD=9.550e-09 Dipole=-0.6390118,1.6609048,-0.066371 Quadrupole=-14.0864266,5.9712495,8.1151771,0.0394729,2.0736483,-10.8721649 PG=C01 [X(B1F3H11O6)] 0 -1.4463298581 0.0188196368 -0.1097626378 0 -1.3088324705 -1.2909674911 0.4537224582 0 -1.0213072272 -0.0634737106 -1.4886671962 0 -2.8304420753 0.3491718757 -0.1322939792 0 -0.6652015576 0.9398587533 0.6505535339 0 -0.7895373948 1.8568957422 0.3326624921 0 2.0368935037 -1.9501566949 2.7682442518 0 -0.4508736313 3.7015135478 -1.028324127 0 2.0159120029 -0.0630578174 -0.9413813634 0 1.0250412214 -2.7633534625 -0.174941165 0 1.3731321501 -2.1081013244 -0.8151769359 0 2.0948430577 0.6658577309 0.7493951198 0 1.1159680122 0.7549100023 0.7670018912 0 0.1627085621 -2.387510988 0.070168357 0 2.2799443052 -0.152311507 1.2532083996 0 -1.048215997 3.5508028159 -0.2841486171 0 -1.9294610457 3.5356117339 -0.6799681138 0 2.5497304199 -1.8526595462 1.9566055439 0 1.9976333351 -2.2639601316 1.2532387465 0 1.7595727732 -0.5320028786 -1.7652287338 0 0.8126251908 -0.3280239103 -1.8451133328 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4463,.0188,-.1098;-1.3088,-1.291,.4537;-1.0213,-.0635,-1.4887;-2.8304,.3492,-.1323;-.6652,.9399,.6506;-.7895,1.8569,.3327;2.0369,-1.9502,2.7682;-.4509,3.7015,-1.0283;2.0159,-.0631,-.9414;1.025,-2.7634,-.1749;1.3731,-2.1081,-.8152;2.0948,.6659,.7494;1.116,.7549,.767;.1627,-2.3875,.0702;2.2799,-.1523,1.2532;-1.0482,3.5508,-.2841;-1.9295,3.5356,-.68;2.5497,-1.8527,1.9566;1.9976,-2.264,1.2532;1.7596,-.532,-1.7652;.8126,-.328,-1.8451; 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/ CONF18 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 46 651.8447919151 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) -0.0204270225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432468 0.000000 1.445266 2.315662 0.000000 1.423168 2.312740 2.298476 0.000000 1.427079 2.330148 2.389509 2.376979 0.000000 2.001410 3.192705 2.656836 2.579672 0.978504 0.000000 4.928756 4.121338 5.570768 6.114817 4.487552 5.330518 0.000000 3.923891 5.278013 3.835680 4.207542 3.239028 2.317238 7.248744 0.000000 3.561659 3.808937 3.086134 4.930690 3.275434 3.630421 4.162079 4.501621 0.000000 3.721883 2.830213 3.633561 4.955238 4.153570 4.989695 3.216749 6.685888 2.976718 0.000000 3.601495 3.077458 3.219850 4.916763 3.948827 4.660030 3.647798 6.092951 2.147393 0.980013 0.000000 3.700907 3.937206 3.905284 5.013591 2.775372 3.148315 3.304942 4.342369 1.842898 3.709227 3.265517 0.000000 2.806406 3.188011 3.213369 4.067863 1.794528 2.243652 3.488619 3.789546 2.097032 3.643309 3.281198 0.983075 0.000000 2.900312 1.874821 3.038587 4.060711 3.477596 4.357828 3.314131 6.217667 3.140172 0.972087 1.525461 3.676623 3.356947 0.000000 3.971410 3.849030 4.292323 5.318567 3.198424 3.782332 2.363611 5.245448 2.212217 3.229850 2.987581 0.978515 1.553798 3.298240 0.000000 3.558625 4.904601 3.809801 3.667401 2.799535 1.821179 7.006822 0.966089 4.783390 6.646720 6.178035 4.389754 3.688581 6.070869 5.210871 0.000000 3.595327 4.996629 3.798967 3.356354 3.179084 2.267804 7.597091 1.528102 5.346469 6.975751 6.540405 5.145249 4.370430 6.326394 5.920899 0.966176 0.000000 4.872454 4.178835 5.274789 6.177202 4.454180 5.248686 0.965021 6.982999 3.447603 2.774443 3.021988 2.829701 3.204723 3.089107 1.859768 6.867576 7.486531 0.000000 4.350832 3.538171 4.634025 5.662020 4.209320 5.059371 1.547661 6.840146 3.108161 1.798618 2.166250 2.974414 3.182348 2.186749 2.130436 6.741827 7.265975 0.984228 0.000000 3.649902 3.861979 2.833602 4.950877 3.725844 4.075039 4.758198 4.832366 0.982010 2.836807 1.880431 2.805461 2.912484 3.059668 3.086408 5.171709 5.597522 4.027472 3.488194 0.000000 2.869603 3.272994 1.886889 4.082191 3.165415 3.476134 5.041152 4.301249 1.528018 2.960646 2.131575 3.059960 2.843925 2.886552 3.432710 4.576531 4.878963 4.449170 3.840817 0.971956 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:1.1089,-.9187,-.2485;-.0009,-1.6974,-.711;1.0276,-.8751,1.1938;2.306,-1.6204,-.565;1.0495,.3785,-.8403;1.831,.915,-.5975;-3.2436,.4024,-2.1465;3.1347,2.2962,.73;-1.1972,1.2559,1.3758;-2.519,-1.2657,.5067;-2.1838,-.6417,1.1841;-1.0828,2.0632,-.277;-.3425,1.4669,-.5276;-1.707,-1.5451,.0511;-1.8752,1.6644,-.69;3.3006,1.8823,-.127;3.9824,1.2213,.051;-3.374,.7115,-1.2417;-3.1341,-.0542,-.6718;-1.1794,.6327,2.1344;-.363,.1281,1.9814; 1.0460853 0.5705121 0.4928511 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= 5.83D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147641846965 -783.180359231807 -0.032717384842 -783.180521503058 -0.000162271251 -783.180676821503 -0.000155318446 -783.180685511084 -0.000008689581 -783.180686410244 -0.000000899160 -783.180686430765 -0.000000020521 -783.180686441672 -0.000000010906 -783.180686441710 -0.000000000038 -783.180686442 9 7.805259041173e+02 -3.177410018417e+03 9.618696981647e+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. PT2126.500S Wed Jun 28 09:46:26 2023 -24.63510 -24.63101 -24.62678 -19.13641 -19.11995 -19.11723 -19.11378 -19.10692 -19.09546 -6.83168 -1.18167 -1.14134 -1.13588 -1.02344 -1.01595 -1.00337 -1.00015 -0.98927 -0.97908 -0.56005 -0.53651 -0.52878 -0.52428 -0.52059 -0.51664 -0.50610 -0.48500 -0.47909 -0.42968 -0.41990 -0.41241 -0.40605 -0.39932 -0.39775 -0.39246 -0.39087 -0.37699 -0.37153 -0.35866 -0.34691 -0.32703 -0.32097 -0.31792 -0.31397 -0.30964 -0.30226 -0.00259 0.01864 0.03092 0.03576 0.07340 0.07583 0.09060 0.09994 0.11245 0.12350 0.12779 0.13975 0.14514 0.14738 0.15432 0.15779 0.16654 0.17177 0.18154 0.18646 0.19150 0.19869 0.20374 0.21322 0.22025 0.22289 0.23590 0.24327 0.24550 0.25184 0.26029 0.26385 0.26788 0.27008 0.27495 0.28135 0.28201 0.28761 0.29184 0.29792 0.30459 0.31744 0.33252 0.33914 0.35813 0.37228 0.38711 0.39163 0.40948 0.42283 0.43584 0.44134 0.45326 0.45987 0.47686 0.48110 0.49332 0.49732 0.52505 0.52795 0.53353 0.53672 0.53887 0.55911 0.56656 0.58134 0.58667 0.60157 0.61361 0.61564 0.62601 0.64333 0.65347 0.65562 0.67463 0.67770 0.68126 0.69888 0.72483 0.73118 0.74156 0.76119 0.76933 0.77940 0.78783 0.81010 0.82067 0.83844 0.84516 0.85304 0.86296 0.88494 0.88741 0.91268 0.91923 0.92782 0.94147 0.94793 0.95780 0.96507 0.97612 0.99663 1.00378 1.01506 1.01855 1.02252 1.02570 1.03213 1.03236 1.04506 1.05251 1.06687 1.07398 1.09526 1.10725 1.12131 1.12546 1.13675 1.14717 1.15521 1.16950 1.17954 1.19045 1.19966 1.21027 1.21754 1.22259 1.24216 1.24321 1.26088 1.27041 1.28819 1.29787 1.29841 1.30997 1.33098 1.33631 1.34106 1.35433 1.35822 1.37312 1.37785 1.39226 1.39793 1.40729 1.41663 1.42832 1.44232 1.45893 1.45913 1.47246 1.48978 1.49350 1.51778 1.53580 1.54705 1.57016 1.58943 1.59598 1.60154 1.61266 1.64001 1.65965 1.66387 1.68537 1.68973 1.72217 1.73099 1.74510 1.76152 1.76590 1.77324 1.79316 1.83460 1.85270 1.89479 1.90323 1.94536 1.99250 2.00587 2.04296 2.07337 2.10207 2.17750 2.18042 2.20244 2.20894 2.21217 2.24774 2.27573 2.28910 2.31496 2.32710 2.34531 2.49331 2.55046 2.58212 2.67071 2.68011 2.70728 2.71780 2.72342 2.73886 2.76716 2.79487 2.81635 2.82161 2.85524 2.87936 2.88512 2.92391 3.03689 3.08840 3.10558 3.11828 3.14309 3.17693 3.19088 3.21970 3.23294 3.25805 3.27524 3.30730 3.30969 3.32633 3.34155 3.36052 3.37486 3.37860 3.40532 3.43205 3.44842 3.47148 3.47698 3.49053 3.49726 3.53364 3.55230 3.57748 3.59888 3.60154 3.63915 3.66148 3.69702 3.79272 3.84346 3.91458 3.92856 3.94068 3.95868 4.02038 4.03108 4.03782 4.09552 4.11620 4.14551 4.15409 4.19518 4.22921 4.23319 4.24327 4.24472 4.31608 4.34484 4.34876 4.37043 4.41878 4.57431 4.65142 4.66612 4.67210 4.67353 4.68956 4.70863 4.71606 4.73612 4.74454 4.76586 4.76730 4.77348 4.78739 4.81101 4.82428 4.85110 4.87687 4.89473 4.90805 4.91400 4.91870 4.92178 4.97044 5.00799 5.01558 5.02266 5.02523 5.03457 5.04850 5.06955 5.08059 5.09112 5.13393 5.15204 5.15938 5.20235 5.21312 5.22897 5.23260 5.24929 5.25962 5.27571 5.29576 5.30926 5.31543 5.34422 5.34897 5.35721 5.36514 5.37540 5.38367 5.40476 5.42293 5.43168 5.46252 5.47203 5.48124 5.50672 5.54145 5.59415 5.59696 5.60338 5.61992 5.63173 5.63948 5.65361 5.68828 5.71430 5.72247 5.72737 5.77351 5.80945 5.81738 5.85443 5.86205 5.89886 5.90532 6.01291 6.10003 6.42133 6.44344 6.48523 6.50452 6.52860 6.58448 6.65737 6.66449 6.66606 6.67980 6.69605 6.71467 6.72352 6.75611 6.81064 6.86012 6.87619 6.91402 6.94347 6.95023 6.95560 6.98321 6.99753 6.99910 7.02682 7.03480 7.07293 7.08919 7.09933 7.12053 7.14427 7.15116 7.22381 7.31252 7.36382 7.39443 7.41541 7.43441 7.64241 8.05412 8.07465 14.35759 14.37337 14.37803 14.38001 14.38364 14.38771 14.38933 14.39589 14.40132 14.40598 14.42418 14.44270 14.45524 14.45960 14.47018 14.48604 14.51881 14.57089 14.65595 14.67680 14.68329 14.69339 14.71580 14.72491 14.99521 15.07087 15.07310 15.08706 15.09692 15.09834 16.01027 19.34966 19.35582 19.37157 19.37877 19.38507 19.39868 19.41754 19.42782 19.44873 19.47042 19.52556 19.56967 19.58870 19.62859 19.64590 49.98094 50.01385 50.05791 50.06069 50.07027 50.20261 66.99215 67.06251 67.07398 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 1.299314 -0.499025 -0.529093 -0.588950 -1.109411 0.467707 0.285965 0.289430 0.403258 -0.760295 0.385674 -0.910375 0.518989 0.341077 0.424698 -0.584976 0.293268 -0.773408 0.473946 -0.769459 0.341667 -1.00000 3.8150 2.0580 -0.3296 4.3472 -77.4164 -83.5743 -70.7259 12.4068 15.6138 3.7793 -0.1775 -6.3354 6.5130 12.4068 15.6138 3.7793 111.4399 -12.5442 -33.2805 13.4879 16.4569 11.2685 -1.6516 -4.4629 14.2081 6.8280 -1732.6701 -812.1405 -467.1270 79.9878 96.4449 30.0619 34.0314 91.2751 -17.5678 -481.6694 -325.3502 -204.3828 67.9786 44.5852 18.4780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF18 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1806864 RMSD=6.199e-09 Dipole=-0.5282778,1.6255391,-0.0612789 Quadrupole=-13.5775183,5.876059,7.7014594,-0.0283134,1.9183551,-10.3820099 PG=C01 [X(B1F3H11O6)] 0 -1.4463298581 0.0188196368 -0.1097626378 0 -1.3088324705 -1.2909674911 0.4537224582 0 -1.0213072272 -0.0634737106 -1.4886671962 0 -2.8304420753 0.3491718757 -0.1322939792 0 -0.6652015576 0.9398587533 0.6505535339 0 -0.7895373948 1.8568957422 0.3326624921 0 2.0368935037 -1.9501566949 2.7682442518 0 -0.4508736313 3.7015135478 -1.028324127 0 2.0159120029 -0.0630578174 -0.9413813634 0 1.0250412214 -2.7633534625 -0.174941165 0 1.3731321501 -2.1081013244 -0.8151769359 0 2.0948430577 0.6658577309 0.7493951198 0 1.1159680122 0.7549100023 0.7670018912 0 0.1627085621 -2.387510988 0.070168357 0 2.2799443052 -0.152311507 1.2532083996 0 -1.048215997 3.5508028159 -0.2841486171 0 -1.9294610457 3.5356117339 -0.6799681138 0 2.5497304199 -1.8526595462 1.9566055439 0 1.9976333351 -2.2639601316 1.2532387465 0 1.7595727732 -0.5320028786 -1.7652287338 0 0.8126251908 -0.3280239103 -1.8451133328