Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF29 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-.2089,-.723;.1903,-1.151,.1938;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8264,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141359/Gau-26761.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141359/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3925 1.3964 1.4259 1.4633 1.682 1.3736 0.9657 1.075 0.9851 0.9661 0.9648 0.9653 1.0404 1.0395 1.467 1.0387 0.9686 1.4741 1.474 0.9662 0.9648 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.0766 109.1644 107.9668 108.1027 112.4945 108.9898 120.0754 117.854 112.7699 107.8183 108.0735 106.2283 109.6066 107.0067 108.2404 107.7249 107.8328 104.6354 107.9998 104.526 104.6161 108.4451 106.1278 104.6085 108.6685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.563 180.5121 176.4296 176.574 179.1128 180.9687 180.7635 179.0188 179.7893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -44.555 75.1776 -162.2625 58.133 -175.2001 -63.5269 63.14 176.5943 -56.7388 -86.3054 29.6918 33.9653 -81.8174 -94.4694 149.7479 164.2942 -83.2906 48.6658 161.0809 -11.2047 99.4893 104.5625 -144.7434 -4.8157 106.6324 110.786 -137.7658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 654.8873449974 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.31D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 34 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00216 0.00263 0.00324 0.00563 0.00940 0.01360 0.01616 0.02149 0.02476 0.02728 0.02833 0.03279 0.03427 0.03883 0.04052 0.04243 0.04414 0.04740 0.05036 0.05373 0.05978 0.06823 0.06992 0.07851 0.08289 0.08957 0.10574 0.10831 0.10864 0.12083 0.12353 0.13210 0.13922 0.14558 0.15235 0.15584 0.15951 0.16121 0.16294 0.17704 0.19090 0.22257 0.26378 0.31544 0.32832 0.36674 0.39366 0.41167 0.42071 0.46924 0.48423 0.51322 0.53764 0.53902 0.54276 0.54426 0.54517 0.54563 0.54848 0.60535 0.74250 1.00733 -7.01424678e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67262 2.69005 2.70378 2.73842 3.23453 2.72681 1.82533 1.99373 1.86230 1.83970 1.82849 1.84093 1.94295 1.95456 2.88048 1.95930 1.83473 2.84045 2.84998 1.82792 1.82716 1.82708 1.89287 1.91544 1.88535 1.87236 1.96775 1.92961 2.15348 2.01003 1.96147 1.90360 1.90144 1.83735 1.91596 1.83369 1.90173 1.89673 1.93032 1.83685 1.93421 1.75389 1.84225 1.94414 1.75871 1.84588 1.94682 3.04003 2.91247 3.13069 2.96222 2.98841 3.11154 3.06999 3.13551 3.10816 3.14100 -0.67249 1.38066 -2.75047 1.13908 -2.94982 -0.95223 1.24205 -3.04799 -0.85370 -1.47003 0.54508 0.46631 -1.55164 -1.72821 2.53703 2.84658 -1.40328 0.84738 2.88071 -0.11127 1.81044 1.89751 -2.46396 0.05674 1.98126 2.05521 -2.30345 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -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 -0.00011 -0.00054 0.00022 0.00011 0.00105 -0.00743 0.00007 0.00258 -0.00007 -0.00003 -0.00008 -0.00030 0.00007 0.00048 -0.00116 -0.00285 -0.00009 0.00929 -0.00216 -0.00003 -0.00010 -0.00012 -0.00006 0.00016 0.00012 0.00036 0.00024 -0.00080 -0.00094 0.00219 0.00024 -0.00045 -0.00002 -0.00012 0.00027 0.00002 0.00086 -0.00016 0.00174 -0.00008 0.00117 0.00109 0.00037 0.00269 -0.00060 -0.00030 -0.00032 0.00189 -0.00045 0.00056 -0.00207 -0.00088 0.00081 -0.00117 0.00045 -0.00007 0.00033 -0.00518 -0.00496 -0.00493 0.00222 0.00365 0.00207 0.00350 0.00201 0.00344 0.00023 0.00062 -0.00309 -0.00352 -0.00525 -0.00568 0.00141 0.00295 0.00117 0.00271 0.00318 0.00486 0.00297 0.00464 0.00259 0.00168 0.00302 0.00210 0.00013 0.00051 0.00000 -0.00023 -0.00136 0.00832 -0.00008 -0.00285 0.00007 0.00005 0.00008 0.00031 -0.00004 -0.00048 0.00108 0.00287 0.00009 -0.00927 0.00214 0.00004 0.00011 0.00013 0.00012 -0.00029 -0.00009 -0.00043 -0.00013 0.00080 0.00099 -0.00220 -0.00012 -0.00008 0.00012 0.00002 -0.00030 -0.00009 -0.00079 0.00026 -0.00164 0.00010 -0.00099 -0.00108 -0.00035 -0.00265 0.00085 0.00032 0.00045 -0.00207 0.00059 -0.00040 0.00204 0.00087 -0.00076 0.00124 -0.00032 -0.00022 -0.00032 0.00467 0.00441 0.00446 -0.00233 -0.00440 -0.00233 -0.00440 -0.00226 -0.00433 -0.00006 -0.00049 0.00308 0.00345 0.00552 0.00590 -0.00201 -0.00339 -0.00177 -0.00314 -0.00319 -0.00482 -0.00292 -0.00455 -0.00254 -0.00148 -0.00286 -0.00180 0.00002 -0.00002 0.00022 -0.00012 -0.00031 0.00090 -0.00001 -0.00027 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00008 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00013 0.00003 -0.00007 0.00011 0.00000 0.00005 -0.00001 0.00012 -0.00053 0.00011 -0.00010 -0.00003 -0.00007 0.00007 0.00010 0.00010 0.00003 0.00019 0.00001 0.00002 0.00004 0.00024 0.00002 0.00013 -0.00018 0.00013 0.00017 -0.00003 -0.00001 0.00006 0.00008 0.00013 -0.00030 0.00001 -0.00051 -0.00055 -0.00046 -0.00011 -0.00075 -0.00026 -0.00090 -0.00025 -0.00089 0.00017 0.00013 -0.00002 -0.00007 0.00028 0.00022 -0.00060 -0.00044 -0.00059 -0.00044 -0.00001 0.00004 0.00005 0.00009 0.00005 0.00019 0.00016 0.00031 2.67264 2.69003 2.70401 2.73831 3.23422 2.72770 1.82532 1.99346 1.86231 1.83971 1.82849 1.84094 1.94298 1.95456 2.88040 1.95931 1.83474 2.84047 2.84996 1.82792 1.82717 1.82709 1.89293 1.91532 1.88538 1.87229 1.96786 1.92961 2.15353 2.01002 1.96159 1.90307 1.90154 1.83725 1.91593 1.83362 1.90179 1.89682 1.93042 1.83688 1.93440 1.75390 1.84227 1.94418 1.75895 1.84591 1.94695 3.03985 2.91260 3.13086 2.96219 2.98840 3.11160 3.07007 3.13564 3.10786 3.14101 -0.67301 1.38010 -2.75094 1.13897 -2.95057 -0.95249 1.24115 -3.04824 -0.85459 -1.46986 0.54522 0.46629 -1.55171 -1.72793 2.53725 2.84598 -1.40372 0.84679 2.88028 -0.11128 1.81048 1.89756 -2.46387 0.05679 1.98146 2.05538 -2.30314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001294 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.497003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4143 1.4235 1.4308 1.4491 1.7116 1.443 0.9659 1.055 0.9855 0.9735 0.9676 0.9742 1.0282 1.0343 1.5243 1.0368 0.9709 1.5031 1.5081 0.9673 0.9669 0.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.4536 109.7469 108.0228 107.2781 112.7439 110.5583 123.3852 115.1661 112.3842 109.068 108.9442 105.2724 109.7766 105.0629 108.9608 108.6745 110.5993 105.2438 110.822 100.4903 105.553 111.391 100.7666 105.7613 111.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 8 3 1 1 10 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8721 179.3755 169.7227 171.2235 178.2783 175.8975 179.6512 178.0844 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -38.531 79.1058 -157.5904 65.2647 -169.0121 -54.5587 71.1645 -174.6367 -48.9135 -84.2265 31.2311 26.7177 -88.9023 -99.0191 145.3609 163.0968 -80.4019 48.5515 165.0528 -6.3755 103.7307 108.7194 -141.1743 3.2511 113.5181 117.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194752217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-.2089,-.723;.1903,-1.151,.1937;-.9307,.825,-.057;.8436,.3512,-1.4163;-1.1315,-.8975,-1.684;-2.2274,-1.5679,-1.1977;2.2213,.8101,-.5676;1.944,-1.0458,1.7467;3.3096,3.4571,1.6362;-3.1443,.035,1.209;2.9907,1.0143,.0127;2.8682,1.9785,.3838;-3.0969,-2.0635,-.8053;-3.4269,-1.5026,.0042;2.9532,.3317,.7958;-2.8264,-2.9317,-.4719;2.7085,3.3462,.8898;3.0406,3.9543,.2164;2.8214,-.6627,1.8758;3.4323,-1.3882,1.699;-3.8263,-.644,1.1339;-4.6245,-.1609,.8876;-1.431,-.3204,-2.3979; 0.000000 1.392500 0.000000 1.396421 2.285620 0.000000 1.425872 2.296907 2.284834 0.000000 1.463264 2.310251 2.377955 2.352041 0.000000 2.430272 2.820471 2.951023 3.627927 1.373633 0.000000 2.695552 2.924179 3.193173 1.681997 3.924802 5.083631 0.000000 3.420360 2.344913 3.875271 3.628734 4.609887 5.132572 2.979520 0.000000 5.640469 5.748584 5.270268 5.004621 7.050605 7.996306 3.612193 4.706787 0.000000 3.472318 3.681875 2.669555 4.784877 3.645526 3.033409 5.704955 5.229548 7.317559 0.000000 3.558853 3.544549 3.926635 2.663069 4.850438 5.946568 0.985076 2.889041 2.950452 6.326788 0.000000 3.981712 4.123258 3.994587 3.160339 5.342790 6.406519 1.639752 3.443560 1.987386 6.372433 1.040427 0.000000 3.382512 3.554762 3.687255 4.661723 2.448316 1.074975 6.049616 5.741080 8.802416 2.909146 6.870316 7.303047 0.000000 3.488947 3.639172 3.413580 4.867429 2.912914 1.699303 6.130121 5.665005 8.523129 1.973669 6.893550 7.203528 1.038701 0.000000 3.603279 3.192897 4.006933 3.056854 4.934097 5.866952 1.619689 1.954524 3.256074 6.118643 1.039545 1.699707 6.701068 6.685590 0.000000 3.743687 3.565697 4.228331 5.013822 2.912000 1.657000 6.284105 5.588901 9.105633 3.424552 7.045892 7.567758 0.968630 1.621655 6.757242 0.000000 4.909917 5.201016 4.527321 4.214961 6.275295 7.271099 2.965279 4.539650 0.964789 6.732075 2.507329 1.466979 8.114237 7.870090 3.025888 8.479459 0.000000 5.400940 5.847095 5.063411 4.524893 6.675180 7.761802 3.342391 5.342775 1.528177 7.389050 2.947472 1.990338 8.655986 8.464681 3.669695 9.072590 0.966159 0.000000 4.063556 3.160842 4.475238 3.972179 5.324792 5.979699 2.915415 0.966054 4.155594 6.043260 2.512425 3.033839 6.646632 6.576497 1.473974 6.523649 4.129908 4.911026 0.000000 4.578082 3.582317 5.197885 4.408217 5.702108 6.360478 3.381807 1.527904 4.847339 6.746633 2.968282 3.658237 7.025563 7.066437 2.000833 6.801937 4.857292 5.558226 0.964802 0.000000 4.036039 4.156216 3.458438 5.413173 3.907310 2.974312 6.448554 5.816731 8.245826 0.965307 7.104890 7.228897 2.511546 1.474112 6.857726 2.968570 7.660619 8.315045 6.689072 7.318564 0.000000 4.643642 4.964194 3.938030 5.955673 4.399596 3.474729 7.065791 6.683286 8.752188 1.527290 7.754855 7.808395 2.969717 2.003630 7.594211 3.571926 8.128482 8.725707 7.527924 8.190009 0.964871 0.000000 2.041431 3.167845 2.653724 2.566778 0.965672 1.905569 4.238833 5.394032 7.281327 4.008892 5.210000 5.613049 2.889655 3.339427 5.463183 3.532144 6.433372 6.715833 6.038669 6.448026 4.279777 4.584599 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4961,-.0691,-.658;-.3555,-1.1064,.2604;-.5424,1.1575,.0077;.6331,-.0584,-1.5286;-1.7024,-.3244,-1.446;-2.8945,-.4441,-.7741;2.1833,-.236,-.9005;1.4821,-1.7578,1.5632;4.6165,1.6978,.9401;-2.6659,1.4265,1.6029;3.0424,-.3808,-.4408;3.4025,.5447,-.1305;-3.8237,-.5064,-.2373;-3.7568,.1518,.5635;2.8318,-.9694,.3898;-3.9063,-1.4018,.1231;3.9227,1.8512,.2874;4.3799,2.2457,-.4668;2.4474,-1.794,1.5495;2.6537,-2.7153,1.3508;-3.5763,1.112,1.6673;-4.1163,1.8917,1.4898;-1.8271,.3171,-2.157; 1.2648498 0.3822673 0.3759643 -24.65577 -24.64686 -24.64311 -19.18587 -19.18443 -19.16012 -19.15943 -19.15848 -19.13707 -6.85891 -1.20853 -1.16554 -1.15917 -1.09038 -1.08970 -1.05046 -1.04724 -1.04283 -1.02206 -0.59729 -0.58541 -0.58472 -0.57936 -0.57690 -0.55881 -0.55826 -0.55784 -0.53659 -0.50981 -0.50493 -0.45842 -0.45167 -0.43050 -0.42919 -0.42469 -0.41868 -0.40961 -0.40170 -0.39522 -0.39242 -0.37558 -0.37026 -0.36164 -0.35538 -0.35107 -0.33702 -0.00986 0.00826 0.02233 0.02490 0.04870 0.06901 0.07423 0.08797 0.10671 0.11705 0.11746 0.12447 0.13212 0.13552 0.14256 0.14838 0.15335 0.15626 0.16452 0.16705 0.17539 0.18013 0.18611 0.19041 0.19805 0.20271 0.20568 0.21177 0.22245 0.22486 0.23701 0.24165 0.25794 0.26437 0.27340 0.27560 0.28077 0.28897 0.29172 0.29395 0.29826 0.30626 0.32108 0.33274 0.33956 0.34285 0.35630 0.35952 0.36385 0.39019 0.40949 0.41198 0.42903 0.45405 0.47679 0.47954 0.48629 0.49255 0.49302 0.50706 0.51698 0.52074 0.52898 0.53213 0.54259 0.54923 0.57596 0.60091 0.61192 0.61995 0.62047 0.65679 0.67519 0.74668 0.88191 0.90831 0.91410 0.92083 0.92995 0.94371 0.95368 0.97727 0.98101 0.99287 0.99776 1.00686 1.01908 1.02845 1.03838 1.05699 1.07504 1.08592 1.10148 1.15937 1.17047 1.17785 1.20748 1.21904 1.24780 1.25482 1.27563 1.29252 1.29980 1.30872 1.32392 1.34835 1.35495 1.36960 1.38720 1.39243 1.40934 1.41352 1.42950 1.43916 1.44721 1.45773 1.46161 1.47267 1.48940 1.53852 1.55549 1.56605 1.58893 1.59473 1.62154 1.62600 1.65068 1.65419 1.66933 1.68768 1.71848 1.74442 1.80818 1.83935 1.86740 1.87571 1.90481 1.94106 1.96021 1.96460 1.98186 1.99760 2.01464 2.01584 2.03295 2.04050 2.08833 2.12051 2.13562 2.23016 2.24801 2.28524 2.32273 2.32955 2.34776 2.39057 2.46103 2.55528 2.56690 2.58722 2.59634 2.62678 2.63485 2.65101 2.67111 2.75053 2.77644 2.78626 2.80551 2.82748 3.09280 3.10776 3.12310 3.12955 3.15545 3.16328 3.17603 3.19499 3.25190 3.26531 3.27513 3.27745 3.28256 3.28835 3.29770 3.30754 3.46096 3.48207 3.49671 3.63729 3.67499 3.70992 3.77129 3.78809 3.79741 3.81234 3.82150 3.82717 3.83749 3.84304 3.85165 3.86368 3.86976 3.87088 3.88575 3.91699 3.92576 3.96057 3.98624 4.09542 4.23722 4.25855 4.38148 4.64251 4.66336 4.94226 4.94483 4.96134 5.00859 5.10044 5.11718 5.25335 5.33601 5.35733 5.38252 5.51811 5.57582 5.58287 5.58463 5.68701 5.72285 5.80342 5.85281 6.28907 6.29624 6.35973 6.40755 6.42332 6.48581 6.53132 6.58080 6.62595 14.55825 49.83431 49.83964 49.86521 49.88219 49.89448 49.92983 66.82545 66.83676 66.83969 1-A. 1.7042 0.9117 1.9166 2.7219 26.9889 -37.7718 -57.5288 1.8373 0.3498 -4.5770 49.7595 -15.0012 -34.7582 1.8373 0.3498 -4.5770 97.2924 -17.6838 -13.7659 14.8928 79.8064 29.4781 -1.5651 12.9876 20.3081 -18.4751 -946.8010 -335.7645 -455.4682 292.0953 -31.9423 -67.1723 -38.2802 35.0599 -9.1858 -116.6573 -465.2754 -122.9754 9.7489 -28.5529 -4.7103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; 0.000000 1.414290 0.000000 1.423514 2.302423 0.000000 1.430780 2.326954 2.298561 0.000000 1.449111 2.316965 2.391933 2.367112 0.000000 2.441404 2.880275 2.875562 3.682962 1.442964 0.000000 2.769839 2.993869 3.312155 1.711639 3.971414 5.184306 0.000000 3.024858 1.872143 3.721065 3.232454 4.086023 4.724925 2.827716 0.000000 5.826744 5.734243 5.593346 5.178193 7.246579 8.167178 3.689656 4.812617 0.000000 2.885557 3.269676 1.877196 4.096892 3.255344 2.804426 5.095370 4.749847 6.904337 0.000000 3.612492 3.547716 4.085191 2.679148 4.857611 6.011003 0.985489 2.823165 3.032333 5.772406 0.000000 4.097131 4.113516 4.230345 3.245699 5.442061 6.523946 1.638966 3.407600 2.073044 5.847492 1.028167 0.000000 3.344790 3.596859 3.499032 4.665904 2.494586 1.055035 6.103800 5.378544 8.870565 2.811910 6.893346 7.349888 0.000000 3.338060 3.576824 3.088707 4.720766 2.889470 1.660312 6.033412 5.300196 8.446049 1.937890 6.784052 7.107926 1.036816 0.000000 3.574121 3.105748 4.133823 2.984090 4.824893 5.834707 1.605604 1.938272 3.331607 5.633462 1.034308 1.687175 6.650027 6.540318 0.000000 3.775734 3.677962 4.099325 5.114201 2.988512 1.649665 6.439823 5.301176 9.188694 3.397024 7.154453 7.671094 0.970898 1.631645 6.782115 0.000000 5.109278 5.207513 4.841491 4.398044 6.503828 7.469915 3.016673 4.562709 0.967594 6.258666 2.552406 1.524286 8.205299 7.800494 3.057950 8.593985 0.000000 5.628702 5.902511 5.352342 4.757093 6.956791 8.002194 3.427374 5.373478 1.537553 6.844802 3.036902 2.075410 8.777562 8.397178 3.741629 9.231960 0.967294 0.000000 3.815455 2.803009 4.440239 3.742271 4.945407 5.672701 2.876849 0.973529 4.288227 5.560294 2.535260 3.063847 6.345891 6.243863 1.508146 6.273222 4.196429 5.016189 0.000000 4.355080 3.290126 5.177068 4.223807 5.307495 6.050119 3.412696 1.545126 4.985393 6.294363 3.042648 3.718580 6.738476 6.760738 2.067145 6.571702 4.944949 5.705675 0.966890 0.000000 3.619507 3.844150 2.801629 4.927669 3.720189 2.887237 5.981592 5.341529 7.782949 0.974176 6.646928 6.757304 2.529715 1.503103 6.429517 3.023148 7.176609 7.789972 6.193861 6.875597 0.000000 4.292109 4.706319 3.320974 5.509468 4.309501 3.473141 6.608001 6.224822 8.283451 1.547741 7.305673 7.343297 3.043475 2.064336 7.179892 3.653423 7.640239 8.183224 7.053801 7.767074 0.966849 0.000000 2.024602 3.169804 2.714443 2.529674 0.965925 1.981372 4.238465 4.869926 7.555135 3.653702 5.191958 5.733332 2.949887 3.354051 5.335749 3.604226 6.738632 7.070865 5.667686 6.041027 4.146161 4.557403 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5826,-.2617,-.5984;-.3304,-.9539,.6089;-.7405,1.1212,-.3003;.5459,-.3825,-1.4696;-1.7617,-.8414,-1.2097;-2.9866,-.6666,-.4673;2.1672,-.3376,-.9226;1.2357,-1.4706,1.495;4.7219,1.7559,.7218;-2.1824,1.7379,.7314;3.021,-.4656,-.4474;3.4367,.4548,-.2544;-3.8513,-.4325,.0901;-3.6211,.4476,.5876;2.7708,-.9301,.4422;-4.0015,-1.1311,.7475;4.0375,1.8242,.0413;4.4883,2.1774,-.7382;2.187,-1.5681,1.6777;2.3515,-2.5208,1.6939;-3.0475,1.7051,1.1782;-3.5276,2.4891,.8787;-1.8952,-.534,-2.1156; 1.2872596 0.4089394 0.3873233 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 6.70475683e-01 3.58675010e-01 7.54037393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.003697501 -0.003214606 -0.005398297 0.003481158 -0.006307363 0.007285534 -0.004735012 0.005843707 0.004141160 0.006175598 0.003592825 -0.004373468 -0.000287260 0.000029797 -0.002043149 0.000807137 0.000219966 0.000326030 -0.000755458 -0.000108634 -0.000575310 -0.004169683 -0.000624994 -0.000799426 0.001298213 0.000536077 0.003561371 0.003332382 0.002037900 0.000772118 0.000189246 -0.000149338 0.000443934 0.000761587 -0.002829317 -0.000969299 -0.001485147 -0.000832420 0.001102347 0.000815606 -0.001093170 -0.002248744 -0.000026096 0.002095367 -0.001932093 -0.000094387 -0.001692272 0.000247470 -0.000949902 0.001381453 -0.000744333 -0.000225294 0.001691043 -0.001534717 0.000477428 0.000362588 0.001604537 0.002556251 -0.002284144 0.000363284 -0.000879178 -0.000521310 0.001482929 -0.003170707 0.000954552 -0.000216382 0.000581020 0.000912293 -0.000495496 0.007285534 0.002490301 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016777118619 -784.016812209495 -0.000035090877 -784.016811993662 0.000000215833 -784.016812817089 -0.000000823427 -784.016812823557 -0.000000006468 -784.016812823755 -0.000000000198 -784.016812823899 -0.000000000144 -784.016812824 7 7.814126909597e+02 -3.173706804396e+03 9.446128003812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11481.700S Wed Jun 28 14:50:51 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.003208 -0.448624 -0.441351 -0.473485 -0.829772 0.607845 0.400744 0.350255 0.344320 0.338319 -0.676321 0.562691 -0.651650 0.539754 0.526628 0.361431 -0.634404 0.345559 -0.620911 0.336498 -0.617771 0.340526 0.336514 1.00000 -24.66039 -24.65530 -24.65220 -19.19588 -19.19324 -19.15671 -19.15213 -19.15187 -19.13902 -6.86917 -1.21088 -1.17004 -1.16436 -1.09713 -1.09631 -1.04357 -1.03907 -1.03731 -1.02467 -0.60204 -0.59464 -0.58974 -0.58327 -0.58045 -0.56071 -0.55533 -0.55226 -0.53605 -0.51331 -0.50870 -0.45774 -0.44952 -0.43435 -0.43036 -0.42619 -0.41985 -0.41373 -0.40254 -0.39888 -0.39794 -0.38292 -0.37653 -0.35783 -0.35114 -0.34795 -0.34025 -0.00871 0.00975 0.02502 0.02586 0.04804 0.07456 0.07737 0.08498 0.10712 0.11678 0.12118 0.12715 0.13419 0.13958 0.14540 0.14854 0.15405 0.16235 0.16804 0.17183 0.17601 0.17705 0.18808 0.19242 0.19650 0.20357 0.20605 0.21704 0.22017 0.22410 0.24113 0.25316 0.25962 0.26197 0.26602 0.26929 0.27503 0.27781 0.28429 0.29631 0.30117 0.31246 0.31859 0.33105 0.33546 0.33836 0.35331 0.36348 0.37010 0.38905 0.40905 0.41924 0.43766 0.46358 0.47550 0.48357 0.49019 0.49630 0.50414 0.50736 0.51534 0.52187 0.52542 0.54112 0.54691 0.56256 0.58351 0.59259 0.60952 0.62232 0.63822 0.65416 0.66784 0.75008 0.88526 0.90942 0.92268 0.92385 0.93619 0.94399 0.95568 0.98114 0.98899 0.99724 1.00463 1.00920 1.03605 1.04056 1.05308 1.06418 1.07861 1.08455 1.10517 1.16365 1.17658 1.19246 1.20143 1.21455 1.24723 1.25956 1.28277 1.28817 1.30062 1.30602 1.31482 1.34296 1.35815 1.36858 1.37438 1.37901 1.40554 1.40909 1.41904 1.43093 1.43514 1.43789 1.45302 1.45548 1.46376 1.50244 1.54504 1.57498 1.57837 1.59052 1.59987 1.62483 1.63587 1.64863 1.68772 1.71320 1.72268 1.75456 1.79408 1.83792 1.85740 1.86950 1.92437 1.94375 1.96178 1.98823 1.99776 1.99927 2.01473 2.03289 2.04794 2.10481 2.13060 2.17140 2.19693 2.20406 2.23543 2.26718 2.29563 2.35840 2.37456 2.39789 2.45499 2.55672 2.56870 2.57087 2.59789 2.62140 2.66998 2.68196 2.70245 2.72628 2.77178 2.78336 2.79759 2.80881 3.09677 3.10792 3.11576 3.12200 3.12902 3.13503 3.18054 3.19659 3.21652 3.25345 3.26174 3.27726 3.27928 3.28294 3.31366 3.32449 3.46638 3.47745 3.49948 3.65338 3.68678 3.70525 3.77039 3.78318 3.79366 3.81391 3.81557 3.81776 3.82806 3.83722 3.84370 3.84912 3.86572 3.86946 3.88875 3.90686 3.91400 3.94019 3.96763 4.07832 4.20463 4.22622 4.35783 4.63299 4.66941 4.94472 4.95295 4.95363 5.02233 5.09596 5.10644 5.25034 5.34010 5.34640 5.36763 5.51946 5.57835 5.60336 5.61364 5.65605 5.67776 5.74903 5.76294 6.29194 6.30085 6.35791 6.40087 6.44469 6.49944 6.56266 6.62241 6.65540 14.53514 49.82633 49.83420 49.86635 49.87729 49.89014 49.93348 66.81724 66.82858 66.83904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.032823 -0.462567 -0.464170 -0.473794 -0.806730 0.563382 0.400645 0.369608 0.343660 0.344169 -0.627935 0.559584 -0.584166 0.517005 0.510248 0.368445 -0.647122 0.344860 -0.665055 0.340980 -0.649238 0.341984 0.343383 1.00000 6.75494201e-01 2.81320186e-01 9.83502812e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7169 0.7150 0.2500 1.8766 26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774 50.0786 -16.7973 -33.2813 5.8821 -0.8174 -7.7774 109.5447 2.3571 -22.2676 11.7873 76.3086 20.3856 -1.7092 -4.7246 18.1106 -10.5525 -804.8118 -384.2546 -380.1744 368.8096 -87.9760 -86.7815 -56.2186 26.1251 -18.3623 -146.3689 -393.4379 -129.2322 -66.3544 -9.2916 36.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0168128 5.479E-9 1.655E-5 21.4771374,3.3737782,-24.8509156,21.5866699,10.2663686,3.6965563 C01 [X(B1F3H13O6)] 0.4490533 0.5193107 0.2716133 -0.000035831 -0.000001414 -0.000014655 0.000011326 -0.000013238 0.000019938 0.000002616 0.000007926 -0.000007783 0.000032289 -0.000013419 0.000010479 0.000035925 -0.000000954 0.000016485 -0.000035096 -0.000012609 0.000012949 -0.000002026 -0.000023142 -0.000014541 -0.000014309 0.000008035 0.000009368 0.000007123 0.000012647 -0.000025730 0.000006015 0.000017937 -0.000003566 0.000006628 0.000004614 -0.000018293 0.000002354 0.000003466 -0.000007531 -0.000001453 0.000004221 0.000009645 0.000000071 -0.000002694 0.000010869 -0.000013479 -0.000014703 0.000012443 -0.000011088 0.000004079 0.000032201 0.000015781 -0.000011495 -0.000042438 0.000011268 -0.000002230 -0.000034448 0.000012837 0.000019635 0.000007424 -0.000005293 -0.000006221 0.000025541 -0.000004436 0.000028581 -0.000001002 -0.000005744 0.000020154 -0.000006827 -0.000015479 -0.000029176 0.000009474 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF29 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; Optimization basicity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4143 1.4235 1.4308 1.4491 1.7116 1.443 0.9659 1.055 0.9855 0.9735 0.9676 0.9742 1.0282 1.0343 1.5243 1.0368 0.9709 1.5031 1.5081 0.9673 0.9669 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.4536 109.7469 108.0228 107.2781 112.7439 110.5583 123.3852 115.1661 112.3842 109.068 108.9442 105.2724 109.7766 105.0629 108.9608 108.6745 110.5993 105.2438 110.822 100.4903 105.553 111.391 100.7666 105.7613 111.5448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.1808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8721 179.3755 169.7227 171.2235 178.2783 175.8975 179.6512 178.0844 179.9663 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -38.531 79.1058 -157.5904 65.2647 -169.0121 -54.5587 71.1645 -174.6367 -48.9135 -84.2265 31.2311 26.7177 -88.9023 -99.0191 145.3609 163.0968 -80.4019 48.5515 165.0528 -6.3755 103.7307 108.7194 -141.1743 3.2511 113.5181 117.7551 -131.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00116 0.00154 0.00215 0.00260 0.00743 0.00874 0.01023 0.01149 0.01206 0.01377 0.01515 0.01880 0.01906 0.02236 0.02316 0.02415 0.02574 0.02749 0.02790 0.02991 0.03481 0.03691 0.03822 0.03944 0.04217 0.04488 0.04795 0.05117 0.05489 0.06203 0.06722 0.07641 0.07751 0.08256 0.08418 0.08656 0.08797 0.09098 0.09668 0.11027 0.13549 0.16881 0.19394 0.24396 0.26339 0.29033 0.30784 0.34338 0.34433 0.35827 0.38588 0.44457 0.48193 0.48820 0.50783 0.51918 0.52068 0.52203 0.52225 0.52430 0.80066 0.82431 Angle between quadratic step and forces= 60.35 degrees. 1 2 0.00073631 0.00000039 0.00000026 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67262 2.69005 2.70378 2.73842 3.23453 2.72681 1.82533 1.99373 1.86230 1.83970 1.82849 1.84093 1.94295 1.95456 2.88048 1.95930 1.83473 2.84045 2.84998 1.82792 1.82716 1.82708 1.89287 1.91544 1.88535 1.87236 1.96775 1.92961 2.15348 2.01003 1.96147 1.90360 1.90144 1.83735 1.91596 1.83369 1.90173 1.89673 1.93032 1.83685 1.93421 1.75389 1.84225 1.94414 1.75871 1.84588 1.94682 3.04003 2.91247 3.13069 2.96222 2.98841 3.11154 3.06999 3.13551 3.10816 3.14100 -0.67249 1.38066 -2.75047 1.13908 -2.94982 -0.95223 1.24205 -3.04799 -0.85370 -1.47003 0.54508 0.46631 -1.55164 -1.72821 2.53703 2.84658 -1.40328 0.84738 2.88071 -0.11127 1.81044 1.89751 -2.46396 0.05674 1.98126 2.05521 -2.30345 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00001 0.00016 -0.00017 -0.00062 0.00154 -0.00001 -0.00050 0.00003 0.00004 0.00000 0.00001 0.00004 0.00008 -0.00032 0.00012 0.00002 -0.00030 -0.00030 -0.00001 0.00001 0.00001 0.00005 -0.00022 -0.00005 -0.00005 0.00014 0.00012 0.00038 0.00015 0.00005 -0.00082 0.00010 -0.00014 -0.00004 -0.00012 -0.00002 0.00000 0.00044 0.00003 0.00036 -0.00008 0.00003 0.00060 0.00026 0.00007 -0.00006 -0.00037 -0.00021 0.00007 0.00006 -0.00007 0.00001 0.00011 -0.00004 -0.00020 0.00004 -0.00109 -0.00118 -0.00097 -0.00011 -0.00107 -0.00023 -0.00119 -0.00034 -0.00130 0.00041 0.00025 0.00005 0.00020 0.00059 0.00074 -0.00081 -0.00030 -0.00070 -0.00019 0.00009 0.00025 0.00010 0.00026 -0.00007 0.00010 -0.00010 0.00007 0.00015 -0.00001 0.00016 -0.00017 -0.00062 0.00154 -0.00001 -0.00050 0.00003 0.00004 0.00000 0.00001 0.00004 0.00008 -0.00032 0.00012 0.00002 -0.00030 -0.00030 -0.00001 0.00001 0.00001 0.00005 -0.00022 -0.00005 -0.00005 0.00014 0.00012 0.00038 0.00015 0.00005 -0.00082 0.00010 -0.00014 -0.00004 -0.00012 -0.00002 0.00000 0.00044 0.00003 0.00036 -0.00008 0.00003 0.00060 0.00026 0.00007 -0.00006 -0.00037 -0.00021 0.00007 0.00006 -0.00007 0.00001 0.00011 -0.00004 -0.00020 0.00004 -0.00109 -0.00118 -0.00097 -0.00011 -0.00107 -0.00023 -0.00119 -0.00034 -0.00130 0.00041 0.00025 0.00005 0.00020 0.00059 0.00074 -0.00081 -0.00030 -0.00070 -0.00019 0.00009 0.00025 0.00010 0.00026 -0.00007 0.00010 -0.00010 0.00007 2.67277 2.69004 2.70394 2.73825 3.23391 2.72835 1.82532 1.99323 1.86234 1.83975 1.82849 1.84094 1.94300 1.95464 2.88016 1.95942 1.83475 2.84015 2.84968 1.82792 1.82717 1.82709 1.89292 1.91523 1.88530 1.87230 1.96789 1.92973 2.15386 2.01018 1.96153 1.90278 1.90154 1.83721 1.91593 1.83358 1.90171 1.89673 1.93076 1.83688 1.93457 1.75381 1.84228 1.94474 1.75896 1.84595 1.94676 3.03966 2.91226 3.13077 2.96228 2.98834 3.11155 3.07010 3.13547 3.10796 3.14104 -0.67358 1.37948 -2.75144 1.13897 -2.95089 -0.95246 1.24087 -3.04832 -0.85500 -1.46962 0.54533 0.46637 -1.55144 -1.72762 2.53777 2.84577 -1.40357 0.84669 2.88053 -0.11119 1.81069 1.89761 -2.46370 0.05667 1.98136 2.05511 -2.30338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.002098 0.000736 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.588986e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.6731028915 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0202834442 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414290 0.000000 1.423514 2.302423 0.000000 1.430780 2.326954 2.298561 0.000000 1.449111 2.316965 2.391933 2.367112 0.000000 2.441404 2.880275 2.875562 3.682962 1.442964 0.000000 2.769839 2.993869 3.312155 1.711639 3.971414 5.184306 0.000000 3.024858 1.872143 3.721065 3.232454 4.086023 4.724925 2.827716 0.000000 5.826744 5.734243 5.593346 5.178193 7.246579 8.167178 3.689656 4.812617 0.000000 2.885557 3.269676 1.877196 4.096892 3.255344 2.804426 5.095370 4.749847 6.904337 0.000000 3.612492 3.547716 4.085191 2.679148 4.857611 6.011003 0.985489 2.823165 3.032333 5.772406 0.000000 4.097131 4.113516 4.230345 3.245699 5.442061 6.523946 1.638966 3.407600 2.073044 5.847492 1.028167 0.000000 3.344790 3.596859 3.499032 4.665904 2.494586 1.055035 6.103800 5.378544 8.870565 2.811910 6.893346 7.349888 0.000000 3.338060 3.576824 3.088707 4.720766 2.889470 1.660312 6.033412 5.300196 8.446049 1.937890 6.784052 7.107926 1.036816 0.000000 3.574121 3.105748 4.133823 2.984090 4.824893 5.834707 1.605604 1.938272 3.331607 5.633462 1.034308 1.687175 6.650027 6.540318 0.000000 3.775734 3.677962 4.099325 5.114201 2.988512 1.649665 6.439823 5.301176 9.188694 3.397024 7.154453 7.671094 0.970898 1.631645 6.782115 0.000000 5.109278 5.207513 4.841491 4.398044 6.503828 7.469915 3.016673 4.562709 0.967594 6.258666 2.552406 1.524286 8.205299 7.800494 3.057950 8.593985 0.000000 5.628702 5.902511 5.352342 4.757093 6.956791 8.002194 3.427374 5.373478 1.537553 6.844802 3.036902 2.075410 8.777562 8.397178 3.741629 9.231960 0.967294 0.000000 3.815455 2.803009 4.440239 3.742271 4.945407 5.672701 2.876849 0.973529 4.288227 5.560294 2.535260 3.063847 6.345891 6.243863 1.508146 6.273222 4.196429 5.016189 0.000000 4.355080 3.290126 5.177068 4.223807 5.307495 6.050119 3.412696 1.545126 4.985393 6.294363 3.042648 3.718580 6.738476 6.760738 2.067145 6.571702 4.944949 5.705675 0.966890 0.000000 3.619507 3.844150 2.801629 4.927669 3.720189 2.887237 5.981592 5.341529 7.782949 0.974176 6.646928 6.757304 2.529715 1.503103 6.429517 3.023148 7.176609 7.789972 6.193861 6.875597 0.000000 4.292109 4.706319 3.320974 5.509468 4.309501 3.473141 6.608001 6.224822 8.283451 1.547741 7.305673 7.343297 3.043475 2.064336 7.179892 3.653423 7.640239 8.183224 7.053801 7.767074 0.966849 0.000000 2.024602 3.169804 2.714443 2.529674 0.965925 1.981372 4.238465 4.869926 7.555135 3.653702 5.191958 5.733332 2.949887 3.354051 5.335749 3.604226 6.738632 7.070865 5.667686 6.041027 4.146161 4.557403 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5826,-.2617,-.5984;-.3304,-.9539,.6089;-.7405,1.1212,-.3003;.5459,-.3825,-1.4696;-1.7617,-.8414,-1.2097;-2.9866,-.6666,-.4673;2.1672,-.3376,-.9226;1.2357,-1.4706,1.495;4.7219,1.7559,.7218;-2.1824,1.7379,.7314;3.021,-.4656,-.4474;3.4367,.4548,-.2544;-3.8513,-.4325,.0901;-3.6211,.4476,.5876;2.7708,-.9301,.4422;-4.0015,-1.1311,.7475;4.0375,1.8242,.0413;4.4883,2.1774,-.7382;2.187,-1.5681,1.6777;2.3515,-2.5208,1.6939;-3.0475,1.7051,1.1782;-3.5276,2.4891,.8787;-1.8952,-.534,-2.1156; 1.2872596 0.4089394 0.3873233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016812823891 -784.016812824 1 7.814127114097e+02 -3.173706814116e+03 9.446127896506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.79D+01 9.51D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.50D+00 1.36D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.75D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.87D-05 7.85D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.89D-08 3.14D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.15D-10 8.23D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-13 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.085 2.192 78.688 -1.632 -0.455 76.179 75.487 1.523 74.750 -1.408 -1.477 73.491 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3198.100S Wed Jun 28 14:57:33 2023 -24.66039 -24.65530 -24.65220 -19.19588 -19.19324 -19.15671 -19.15213 -19.15187 -19.13902 -6.86917 -1.21088 -1.17004 -1.16436 -1.09713 -1.09631 -1.04357 -1.03907 -1.03731 -1.02467 -0.60204 -0.59464 -0.58974 -0.58327 -0.58045 -0.56071 -0.55533 -0.55226 -0.53605 -0.51331 -0.50870 -0.45774 -0.44952 -0.43435 -0.43036 -0.42619 -0.41985 -0.41373 -0.40254 -0.39888 -0.39794 -0.38292 -0.37653 -0.35783 -0.35114 -0.34795 -0.34025 -0.00871 0.00975 0.02502 0.02586 0.04804 0.07456 0.07737 0.08498 0.10712 0.11678 0.12118 0.12715 0.13419 0.13958 0.14540 0.14854 0.15405 0.16235 0.16804 0.17183 0.17601 0.17705 0.18808 0.19242 0.19650 0.20357 0.20605 0.21704 0.22017 0.22410 0.24113 0.25316 0.25962 0.26197 0.26602 0.26929 0.27503 0.27781 0.28429 0.29631 0.30117 0.31246 0.31859 0.33105 0.33546 0.33836 0.35331 0.36348 0.37010 0.38905 0.40905 0.41924 0.43766 0.46358 0.47550 0.48357 0.49019 0.49630 0.50414 0.50736 0.51534 0.52187 0.52542 0.54112 0.54691 0.56256 0.58351 0.59259 0.60952 0.62232 0.63822 0.65416 0.66784 0.75008 0.88526 0.90942 0.92268 0.92385 0.93619 0.94399 0.95568 0.98114 0.98899 0.99724 1.00463 1.00920 1.03605 1.04056 1.05308 1.06418 1.07861 1.08455 1.10517 1.16365 1.17658 1.19246 1.20143 1.21455 1.24723 1.25956 1.28277 1.28817 1.30062 1.30602 1.31482 1.34296 1.35815 1.36858 1.37438 1.37901 1.40554 1.40909 1.41904 1.43093 1.43514 1.43789 1.45302 1.45548 1.46376 1.50244 1.54504 1.57498 1.57837 1.59051 1.59987 1.62483 1.63587 1.64863 1.68772 1.71320 1.72268 1.75456 1.79408 1.83792 1.85740 1.86950 1.92437 1.94375 1.96178 1.98823 1.99776 1.99927 2.01473 2.03289 2.04794 2.10481 2.13060 2.17140 2.19693 2.20406 2.23543 2.26718 2.29563 2.35840 2.37456 2.39789 2.45499 2.55672 2.56870 2.57087 2.59789 2.62140 2.66998 2.68196 2.70245 2.72628 2.77178 2.78336 2.79759 2.80881 3.09677 3.10792 3.11576 3.12200 3.12902 3.13503 3.18054 3.19659 3.21652 3.25345 3.26174 3.27726 3.27928 3.28294 3.31366 3.32449 3.46638 3.47745 3.49948 3.65338 3.68678 3.70525 3.77039 3.78318 3.79366 3.81391 3.81557 3.81776 3.82806 3.83721 3.84370 3.84912 3.86572 3.86946 3.88875 3.90686 3.91400 3.94019 3.96763 4.07832 4.20463 4.22622 4.35782 4.63299 4.66941 4.94472 4.95295 4.95363 5.02233 5.09596 5.10644 5.25034 5.34010 5.34640 5.36763 5.51946 5.57835 5.60336 5.61364 5.65605 5.67776 5.74903 5.76294 6.29194 6.30085 6.35791 6.40087 6.44469 6.49944 6.56266 6.62241 6.65540 14.53514 49.82633 49.83420 49.86635 49.87729 49.89014 49.93348 66.81724 66.82858 66.83904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.032824 -0.462567 -0.464170 -0.473795 -0.806731 0.563382 0.400645 0.369608 0.343660 0.344169 -0.627935 0.559584 -0.584166 0.517005 0.510248 0.368445 -0.647122 0.344860 -0.665055 0.340981 -0.649238 0.341985 0.343383 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.032824 -0.462567 -0.464170 -0.473795 -0.463348 0.842543 0.864666 0.041397 0.045534 0.036916 1.00000 6.75493793e-01 2.81320769e-01 9.83500725e-02 8.00853244e+01 2.19174157e+00 7.86884300e+01 -1.63248532e+00 -4.55018959e-01 7.61792568e+01 -0.0007 0.0007 0.0009 14.9193 16.0655 19.6647 25.1894 36.0815 42.7182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0168128 2.906E-9 1.656E-5 0.1720707 0.1905649 -783.826248 -783.8253038 -783.8926672 21.4771403,3.3737779,-24.8509182,21.586669,10.2663715,3.696557 C01 [X(B1F3H13O6)] 0.4490526 0.5193111 0.2716132 2.4410079 0.0933118 0.0661851 0.0233396 2.310971 0.1012125 0.0881155 0.0875154 2.2816218 -0.8509891 0.1393943 -0.2893423 0.1777217 -0.793364 0.2766175 -0.3312476 0.2771169 -1.0143575 -0.9895949 0.2325167 0.2195866 0.2745312 -0.953845 -0.2299467 0.2461795 -0.2242262 -0.7722219 -1.2855162 -0.3916005 0.125158 -0.4097493 -0.79891 0.0838683 0.1391753 0.0977136 -0.7615676 -1.3954061 -0.394561 -0.0098109 -0.4258887 -1.0399035 -0.2003994 -0.0344783 -0.1923051 -1.1310496 1.3610616 0.5286044 -0.4873399 0.5283496 0.6265431 -0.2553456 -0.5373147 -0.2758999 0.6514049 0.8224342 0.1834074 0.2104587 0.1618655 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0.000006634 0.000004591 -0.000018296 0.000002350 0.000003483 -0.000007522 -0.000001395 0.000004307 0.000009678 0.000000087 -0.000002771 0.000010786 -0.000013481 -0.000014697 0.000012437 -0.000011090 0.000004092 0.000032197 0.000015771 -0.000011508 -0.000042435 0.000011272 -0.000002221 -0.000034459 0.000012834 0.000019673 0.000007457 -0.000005261 -0.000006253 0.000025525 -0.000004433 0.000028493 -0.000000893 -0.000005839 0.000020202 -0.000006864 -0.000015507 -0.000029149 0.000009414 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.6731028915 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0202834442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414290 0.000000 1.423514 2.302423 0.000000 1.430780 2.326954 2.298561 0.000000 1.449111 2.316965 2.391933 2.367112 0.000000 2.441404 2.880275 2.875562 3.682962 1.442964 0.000000 2.769839 2.993869 3.312155 1.711639 3.971414 5.184306 0.000000 3.024858 1.872143 3.721065 3.232454 4.086023 4.724925 2.827716 0.000000 5.826744 5.734243 5.593346 5.178193 7.246579 8.167178 3.689656 4.812617 0.000000 2.885557 3.269676 1.877196 4.096892 3.255344 2.804426 5.095370 4.749847 6.904337 0.000000 3.612492 3.547716 4.085191 2.679148 4.857611 6.011003 0.985489 2.823165 3.032333 5.772406 0.000000 4.097131 4.113516 4.230345 3.245699 5.442061 6.523946 1.638966 3.407600 2.073044 5.847492 1.028167 0.000000 3.344790 3.596859 3.499032 4.665904 2.494586 1.055035 6.103800 5.378544 8.870565 2.811910 6.893346 7.349888 0.000000 3.338060 3.576824 3.088707 4.720766 2.889470 1.660312 6.033412 5.300196 8.446049 1.937890 6.784052 7.107926 1.036816 0.000000 3.574121 3.105748 4.133823 2.984090 4.824893 5.834707 1.605604 1.938272 3.331607 5.633462 1.034308 1.687175 6.650027 6.540318 0.000000 3.775734 3.677962 4.099325 5.114201 2.988512 1.649665 6.439823 5.301176 9.188694 3.397024 7.154453 7.671094 0.970898 1.631645 6.782115 0.000000 5.109278 5.207513 4.841491 4.398044 6.503828 7.469915 3.016673 4.562709 0.967594 6.258666 2.552406 1.524286 8.205299 7.800494 3.057950 8.593985 0.000000 5.628702 5.902511 5.352342 4.757093 6.956791 8.002194 3.427374 5.373478 1.537553 6.844802 3.036902 2.075410 8.777562 8.397178 3.741629 9.231960 0.967294 0.000000 3.815455 2.803009 4.440239 3.742271 4.945407 5.672701 2.876849 0.973529 4.288227 5.560294 2.535260 3.063847 6.345891 6.243863 1.508146 6.273222 4.196429 5.016189 0.000000 4.355080 3.290126 5.177068 4.223807 5.307495 6.050119 3.412696 1.545126 4.985393 6.294363 3.042648 3.718580 6.738476 6.760738 2.067145 6.571702 4.944949 5.705675 0.966890 0.000000 3.619507 3.844150 2.801629 4.927669 3.720189 2.887237 5.981592 5.341529 7.782949 0.974176 6.646928 6.757304 2.529715 1.503103 6.429517 3.023148 7.176609 7.789972 6.193861 6.875597 0.000000 4.292109 4.706319 3.320974 5.509468 4.309501 3.473141 6.608001 6.224822 8.283451 1.547741 7.305673 7.343297 3.043475 2.064336 7.179892 3.653423 7.640239 8.183224 7.053801 7.767074 0.966849 0.000000 2.024602 3.169804 2.714443 2.529674 0.965925 1.981372 4.238465 4.869926 7.555135 3.653702 5.191958 5.733332 2.949887 3.354051 5.335749 3.604226 6.738632 7.070865 5.667686 6.041027 4.146161 4.557403 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5826,-.2617,-.5984;-.3304,-.9539,.6089;-.7405,1.1212,-.3003;.5459,-.3825,-1.4696;-1.7617,-.8414,-1.2097;-2.9866,-.6666,-.4673;2.1672,-.3376,-.9226;1.2357,-1.4706,1.495;4.7219,1.7559,.7218;-2.1824,1.7379,.7314;3.021,-.4656,-.4474;3.4367,.4548,-.2544;-3.8513,-.4325,.0901;-3.6211,.4476,.5876;2.7708,-.9301,.4422;-4.0015,-1.1311,.7475;4.0375,1.8242,.0413;4.4883,2.1774,-.7382;2.187,-1.5681,1.6777;2.3515,-2.5208,1.6939;-3.0475,1.7051,1.1782;-3.5276,2.4891,.8787;-1.8952,-.534,-2.1156; 1.2872596 0.4089394 0.3873233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016812823931 -784.016812824 1 7.814126821740e+02 -3.173706804036e+03 9.446128088069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT59S Wed Jun 28 14:57:41 2023 -24.66039 -24.65530 -24.65220 -19.19588 -19.19324 -19.15671 -19.15213 -19.15187 -19.13902 -6.86917 -1.21088 -1.17004 -1.16436 -1.09713 -1.09631 -1.04357 -1.03907 -1.03731 -1.02467 -0.60204 -0.59464 -0.58974 -0.58327 -0.58045 -0.56071 -0.55533 -0.55226 -0.53605 -0.51331 -0.50870 -0.45774 -0.44952 -0.43435 -0.43036 -0.42619 -0.41985 -0.41373 -0.40254 -0.39888 -0.39794 -0.38292 -0.37653 -0.35783 -0.35114 -0.34795 -0.34025 -0.00870 0.00975 0.02502 0.02586 0.04804 0.07456 0.07737 0.08498 0.10712 0.11678 0.12118 0.12715 0.13419 0.13958 0.14540 0.14854 0.15405 0.16235 0.16804 0.17183 0.17601 0.17705 0.18808 0.19242 0.19650 0.20357 0.20605 0.21704 0.22017 0.22410 0.24113 0.25316 0.25962 0.26197 0.26602 0.26929 0.27503 0.27781 0.28429 0.29631 0.30117 0.31246 0.31859 0.33105 0.33546 0.33836 0.35331 0.36348 0.37010 0.38905 0.40905 0.41924 0.43766 0.46358 0.47550 0.48357 0.49019 0.49630 0.50414 0.50736 0.51534 0.52187 0.52542 0.54112 0.54691 0.56256 0.58351 0.59259 0.60952 0.62232 0.63822 0.65416 0.66784 0.75008 0.88526 0.90942 0.92268 0.92385 0.93619 0.94399 0.95568 0.98114 0.98899 0.99724 1.00463 1.00920 1.03605 1.04056 1.05308 1.06418 1.07861 1.08455 1.10517 1.16365 1.17658 1.19246 1.20143 1.21455 1.24723 1.25956 1.28277 1.28817 1.30062 1.30602 1.31482 1.34296 1.35815 1.36858 1.37438 1.37901 1.40554 1.40909 1.41904 1.43093 1.43514 1.43789 1.45302 1.45548 1.46376 1.50244 1.54504 1.57498 1.57837 1.59052 1.59987 1.62483 1.63587 1.64863 1.68772 1.71320 1.72268 1.75456 1.79408 1.83792 1.85740 1.86950 1.92437 1.94375 1.96178 1.98823 1.99776 1.99927 2.01473 2.03289 2.04794 2.10481 2.13060 2.17140 2.19693 2.20406 2.23543 2.26718 2.29563 2.35840 2.37456 2.39789 2.45499 2.55672 2.56870 2.57087 2.59789 2.62140 2.66998 2.68196 2.70245 2.72628 2.77178 2.78336 2.79759 2.80881 3.09677 3.10792 3.11576 3.12200 3.12902 3.13503 3.18054 3.19659 3.21652 3.25345 3.26174 3.27726 3.27928 3.28294 3.31366 3.32449 3.46638 3.47745 3.49948 3.65338 3.68678 3.70525 3.77039 3.78318 3.79366 3.81391 3.81557 3.81776 3.82806 3.83722 3.84370 3.84912 3.86572 3.86946 3.88875 3.90686 3.91400 3.94019 3.96763 4.07832 4.20463 4.22622 4.35783 4.63299 4.66941 4.94472 4.95295 4.95363 5.02233 5.09596 5.10644 5.25034 5.34010 5.34640 5.36763 5.51946 5.57835 5.60336 5.61364 5.65605 5.67776 5.74903 5.76294 6.29194 6.30085 6.35791 6.40087 6.44469 6.49944 6.56266 6.62241 6.65540 14.53514 49.82633 49.83420 49.86635 49.87729 49.89014 49.93348 66.81724 66.82858 66.83904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.032823 -0.462567 -0.464170 -0.473794 -0.806730 0.563382 0.400645 0.369608 0.343660 0.344169 -0.627934 0.559584 -0.584166 0.517005 0.510248 0.368445 -0.647122 0.344860 -0.665054 0.340980 -0.649237 0.341984 0.343383 1.00000 1.7169 0.7150 0.2500 1.8766 26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774 50.0786 -16.7973 -33.2813 5.8821 -0.8174 -7.7774 109.5448 2.3571 -22.2676 11.7873 76.3086 20.3856 -1.7092 -4.7246 18.1106 -10.5525 -804.8120 -384.2546 -380.1744 368.8096 -87.9761 -86.7814 -56.2187 26.1251 -18.3623 -146.3690 -393.4379 -129.2322 -66.3544 -9.2916 36.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF29 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168128 RMSD=4.210e-09 Dipole=0.4490532,0.5193108,0.2716139 Quadrupole=21.4771369,3.3737768,-24.8509137,21.5866699,10.2663652,3.6965554 PG=C01 [X(B1F3H13O6)] 0 -0.3223779513 -0.3130577607 -0.7129864746 0 0.1996530516 -1.1238858852 0.3215456818 0 -1.1439223238 0.6911758211 -0.1273493358 0 0.7467555941 0.354219148 -1.3903531947 0 -1.0499969271 -1.1682565306 -1.6290267156 0 -2.2258034741 -1.7976713503 -1.0781533372 0 2.1229480506 0.9819644927 -0.589268536 0 1.7917524512 -1.0903537985 1.3059311466 0 3.2810927092 3.4473535699 1.8995309056 0 -2.7332081889 0.2504231455 0.7691836329 0 2.9161291111 1.1317078502 -0.0239110775 0 2.8239088049 2.0413494151 0.446380329 0 -3.1107941253 -2.1585062364 -0.6312891496 0 -3.354294803 -1.4551900394 0.0905426545 0 2.8982004263 0.3717237392 0.6774412565 0 -2.9204083476 -3.0026709131 -0.1910815729 0 2.6709092929 3.3841816889 1.1512502379 0 2.914819393 4.1115370981 0.5620809543 0 2.6637473751 -0.7866096141 1.6143511198 0 3.2716865156 -1.5160851795 1.4322750429 0 -3.4851055862 -0.3031417791 1.0470947615 0 -4.277612304 0.2203162657 0.8662016412 0 -1.2896245029 -0.7123710864 -2.4461909227 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.6731028915 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0202834442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414290 0.000000 1.423514 2.302423 0.000000 1.430780 2.326954 2.298561 0.000000 1.449111 2.316965 2.391933 2.367112 0.000000 2.441404 2.880275 2.875562 3.682962 1.442964 0.000000 2.769839 2.993869 3.312155 1.711639 3.971414 5.184306 0.000000 3.024858 1.872143 3.721065 3.232454 4.086023 4.724925 2.827716 0.000000 5.826744 5.734243 5.593346 5.178193 7.246579 8.167178 3.689656 4.812617 0.000000 2.885557 3.269676 1.877196 4.096892 3.255344 2.804426 5.095370 4.749847 6.904337 0.000000 3.612492 3.547716 4.085191 2.679148 4.857611 6.011003 0.985489 2.823165 3.032333 5.772406 0.000000 4.097131 4.113516 4.230345 3.245699 5.442061 6.523946 1.638966 3.407600 2.073044 5.847492 1.028167 0.000000 3.344790 3.596859 3.499032 4.665904 2.494586 1.055035 6.103800 5.378544 8.870565 2.811910 6.893346 7.349888 0.000000 3.338060 3.576824 3.088707 4.720766 2.889470 1.660312 6.033412 5.300196 8.446049 1.937890 6.784052 7.107926 1.036816 0.000000 3.574121 3.105748 4.133823 2.984090 4.824893 5.834707 1.605604 1.938272 3.331607 5.633462 1.034308 1.687175 6.650027 6.540318 0.000000 3.775734 3.677962 4.099325 5.114201 2.988512 1.649665 6.439823 5.301176 9.188694 3.397024 7.154453 7.671094 0.970898 1.631645 6.782115 0.000000 5.109278 5.207513 4.841491 4.398044 6.503828 7.469915 3.016673 4.562709 0.967594 6.258666 2.552406 1.524286 8.205299 7.800494 3.057950 8.593985 0.000000 5.628702 5.902511 5.352342 4.757093 6.956791 8.002194 3.427374 5.373478 1.537553 6.844802 3.036902 2.075410 8.777562 8.397178 3.741629 9.231960 0.967294 0.000000 3.815455 2.803009 4.440239 3.742271 4.945407 5.672701 2.876849 0.973529 4.288227 5.560294 2.535260 3.063847 6.345891 6.243863 1.508146 6.273222 4.196429 5.016189 0.000000 4.355080 3.290126 5.177068 4.223807 5.307495 6.050119 3.412696 1.545126 4.985393 6.294363 3.042648 3.718580 6.738476 6.760738 2.067145 6.571702 4.944949 5.705675 0.966890 0.000000 3.619507 3.844150 2.801629 4.927669 3.720189 2.887237 5.981592 5.341529 7.782949 0.974176 6.646928 6.757304 2.529715 1.503103 6.429517 3.023148 7.176609 7.789972 6.193861 6.875597 0.000000 4.292109 4.706319 3.320974 5.509468 4.309501 3.473141 6.608001 6.224822 8.283451 1.547741 7.305673 7.343297 3.043475 2.064336 7.179892 3.653423 7.640239 8.183224 7.053801 7.767074 0.966849 0.000000 2.024602 3.169804 2.714443 2.529674 0.965925 1.981372 4.238465 4.869926 7.555135 3.653702 5.191958 5.733332 2.949887 3.354051 5.335749 3.604226 6.738632 7.070865 5.667686 6.041027 4.146161 4.557403 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5826,-.2617,-.5984;-.3304,-.9539,.6089;-.7405,1.1212,-.3003;.5459,-.3825,-1.4696;-1.7617,-.8414,-1.2097;-2.9866,-.6666,-.4673;2.1672,-.3376,-.9226;1.2357,-1.4706,1.495;4.7219,1.7559,.7218;-2.1824,1.7379,.7314;3.021,-.4656,-.4474;3.4367,.4548,-.2544;-3.8513,-.4325,.0901;-3.6211,.4476,.5876;2.7708,-.9301,.4422;-4.0015,-1.1311,.7475;4.0375,1.8242,.0413;4.4883,2.1774,-.7382;2.187,-1.5681,1.6777;2.3515,-2.5208,1.6939;-3.0475,1.7051,1.1782;-3.5276,2.4891,.8787;-1.8952,-.534,-2.1156; 1.2872596 0.4089394 0.3873233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.44D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016812823931 -784.016812824 1 7.814126821740e+02 -3.173706804036e+03 9.446128088069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT803.200S Wed Jun 28 14:59:35 2023 -24.66039 -24.65530 -24.65220 -19.19588 -19.19324 -19.15671 -19.15213 -19.15187 -19.13902 -6.86917 -1.21088 -1.17004 -1.16436 -1.09713 -1.09631 -1.04357 -1.03907 -1.03731 -1.02467 -0.60204 -0.59464 -0.58974 -0.58327 -0.58045 -0.56071 -0.55533 -0.55226 -0.53605 -0.51331 -0.50870 -0.45774 -0.44952 -0.43435 -0.43036 -0.42619 -0.41985 -0.41373 -0.40254 -0.39888 -0.39794 -0.38292 -0.37653 -0.35783 -0.35114 -0.34795 -0.34025 -0.00870 0.00975 0.02502 0.02586 0.04804 0.07456 0.07737 0.08498 0.10712 0.11678 0.12118 0.12715 0.13419 0.13958 0.14540 0.14854 0.15405 0.16235 0.16804 0.17183 0.17601 0.17705 0.18808 0.19242 0.19650 0.20357 0.20605 0.21704 0.22017 0.22410 0.24113 0.25316 0.25962 0.26197 0.26602 0.26929 0.27503 0.27781 0.28429 0.29631 0.30117 0.31246 0.31859 0.33105 0.33546 0.33836 0.35331 0.36348 0.37010 0.38905 0.40905 0.41924 0.43766 0.46358 0.47550 0.48357 0.49019 0.49630 0.50414 0.50736 0.51534 0.52187 0.52542 0.54112 0.54691 0.56256 0.58351 0.59259 0.60952 0.62232 0.63822 0.65416 0.66784 0.75008 0.88526 0.90942 0.92268 0.92385 0.93619 0.94399 0.95568 0.98114 0.98899 0.99724 1.00463 1.00920 1.03605 1.04056 1.05308 1.06418 1.07861 1.08455 1.10517 1.16365 1.17658 1.19246 1.20143 1.21455 1.24723 1.25956 1.28277 1.28817 1.30062 1.30602 1.31482 1.34296 1.35815 1.36858 1.37438 1.37901 1.40554 1.40909 1.41904 1.43093 1.43514 1.43789 1.45302 1.45548 1.46376 1.50244 1.54504 1.57498 1.57837 1.59052 1.59987 1.62483 1.63587 1.64863 1.68772 1.71320 1.72268 1.75456 1.79408 1.83792 1.85740 1.86950 1.92437 1.94375 1.96178 1.98823 1.99776 1.99927 2.01473 2.03289 2.04794 2.10481 2.13060 2.17140 2.19693 2.20406 2.23543 2.26718 2.29563 2.35840 2.37456 2.39789 2.45499 2.55672 2.56870 2.57087 2.59789 2.62140 2.66998 2.68196 2.70245 2.72628 2.77178 2.78336 2.79759 2.80881 3.09677 3.10792 3.11576 3.12200 3.12902 3.13503 3.18054 3.19659 3.21652 3.25345 3.26174 3.27726 3.27928 3.28294 3.31366 3.32449 3.46638 3.47745 3.49948 3.65338 3.68678 3.70525 3.77039 3.78318 3.79366 3.81391 3.81557 3.81776 3.82806 3.83722 3.84370 3.84912 3.86572 3.86946 3.88875 3.90686 3.91400 3.94019 3.96763 4.07832 4.20463 4.22622 4.35783 4.63299 4.66941 4.94472 4.95295 4.95363 5.02233 5.09596 5.10644 5.25034 5.34010 5.34640 5.36763 5.51946 5.57835 5.60336 5.61364 5.65605 5.67776 5.74903 5.76294 6.29194 6.30085 6.35791 6.40087 6.44469 6.49944 6.56266 6.62241 6.65540 14.53514 49.82633 49.83420 49.86635 49.87729 49.89014 49.93348 66.81724 66.82858 66.83904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.032823 -0.462567 -0.464170 -0.473794 -0.806730 0.563382 0.400645 0.369608 0.343660 0.344169 -0.627934 0.559584 -0.584166 0.517005 0.510248 0.368445 -0.647122 0.344860 -0.665054 0.340980 -0.649237 0.341984 0.343383 1.00000 1.7169 0.7150 0.2500 1.8766 26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774 50.0786 -16.7973 -33.2813 5.8821 -0.8174 -7.7774 109.5448 2.3571 -22.2676 11.7873 76.3086 20.3856 -1.7092 -4.7246 18.1106 -10.5525 -804.8120 -384.2546 -380.1744 368.8096 -87.9761 -86.7814 -56.2187 26.1251 -18.3623 -146.3690 -393.4379 -129.2322 -66.3544 -9.2916 36.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF29 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168128 RMSD=4.210e-09 Dipole=0.4490532,0.5193108,0.2716139 Quadrupole=21.4771369,3.3737768,-24.8509137,21.5866699,10.2663652,3.6965554 PG=C01 [X(B1F3H13O6)] 0 -0.3223779513 -0.3130577607 -0.7129864746 0 0.1996530516 -1.1238858852 0.3215456818 0 -1.1439223238 0.6911758211 -0.1273493358 0 0.7467555941 0.354219148 -1.3903531947 0 -1.0499969271 -1.1682565306 -1.6290267156 0 -2.2258034741 -1.7976713503 -1.0781533372 0 2.1229480506 0.9819644927 -0.589268536 0 1.7917524512 -1.0903537985 1.3059311466 0 3.2810927092 3.4473535699 1.8995309056 0 -2.7332081889 0.2504231455 0.7691836329 0 2.9161291111 1.1317078502 -0.0239110775 0 2.8239088049 2.0413494151 0.446380329 0 -3.1107941253 -2.1585062364 -0.6312891496 0 -3.354294803 -1.4551900394 0.0905426545 0 2.8982004263 0.3717237392 0.6774412565 0 -2.9204083476 -3.0026709131 -0.1910815729 0 2.6709092929 3.3841816889 1.1512502379 0 2.914819393 4.1115370981 0.5620809543 0 2.6637473751 -0.7866096141 1.6143511198 0 3.2716865156 -1.5160851795 1.4322750429 0 -3.4851055862 -0.3031417791 1.0470947615 0 -4.277612304 0.2203162657 0.8662016412 0 -1.2896245029 -0.7123710864 -2.4461909227 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3224,-.3131,-.713;.1997,-1.1239,.3215;-1.1439,.6912,-.1273;.7468,.3542,-1.3904;-1.05,-1.1683,-1.629;-2.2258,-1.7977,-1.0782;2.1229,.982,-.5893;1.7918,-1.0904,1.3059;3.2811,3.4474,1.8995;-2.7332,.2504,.7692;2.9161,1.1317,-.0239;2.8239,2.0413,.4464;-3.1108,-2.1585,-.6313;-3.3543,-1.4552,.0905;2.8982,.3717,.6774;-2.9204,-3.0027,-.1911;2.6709,3.3842,1.1513;2.9148,4.1115,.5621;2.6637,-.7866,1.6144;3.2717,-1.5161,1.4323;-3.4851,-.3031,1.0471;-4.2776,.2203,.8662;-1.2896,-.7124,-2.4462; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 663.6731028915 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0202834442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414290 0.000000 1.423514 2.302423 0.000000 1.430780 2.326954 2.298561 0.000000 1.449111 2.316965 2.391933 2.367112 0.000000 2.441404 2.880275 2.875562 3.682962 1.442964 0.000000 2.769839 2.993869 3.312155 1.711639 3.971414 5.184306 0.000000 3.024858 1.872143 3.721065 3.232454 4.086023 4.724925 2.827716 0.000000 5.826744 5.734243 5.593346 5.178193 7.246579 8.167178 3.689656 4.812617 0.000000 2.885557 3.269676 1.877196 4.096892 3.255344 2.804426 5.095370 4.749847 6.904337 0.000000 3.612492 3.547716 4.085191 2.679148 4.857611 6.011003 0.985489 2.823165 3.032333 5.772406 0.000000 4.097131 4.113516 4.230345 3.245699 5.442061 6.523946 1.638966 3.407600 2.073044 5.847492 1.028167 0.000000 3.344790 3.596859 3.499032 4.665904 2.494586 1.055035 6.103800 5.378544 8.870565 2.811910 6.893346 7.349888 0.000000 3.338060 3.576824 3.088707 4.720766 2.889470 1.660312 6.033412 5.300196 8.446049 1.937890 6.784052 7.107926 1.036816 0.000000 3.574121 3.105748 4.133823 2.984090 4.824893 5.834707 1.605604 1.938272 3.331607 5.633462 1.034308 1.687175 6.650027 6.540318 0.000000 3.775734 3.677962 4.099325 5.114201 2.988512 1.649665 6.439823 5.301176 9.188694 3.397024 7.154453 7.671094 0.970898 1.631645 6.782115 0.000000 5.109278 5.207513 4.841491 4.398044 6.503828 7.469915 3.016673 4.562709 0.967594 6.258666 2.552406 1.524286 8.205299 7.800494 3.057950 8.593985 0.000000 5.628702 5.902511 5.352342 4.757093 6.956791 8.002194 3.427374 5.373478 1.537553 6.844802 3.036902 2.075410 8.777562 8.397178 3.741629 9.231960 0.967294 0.000000 3.815455 2.803009 4.440239 3.742271 4.945407 5.672701 2.876849 0.973529 4.288227 5.560294 2.535260 3.063847 6.345891 6.243863 1.508146 6.273222 4.196429 5.016189 0.000000 4.355080 3.290126 5.177068 4.223807 5.307495 6.050119 3.412696 1.545126 4.985393 6.294363 3.042648 3.718580 6.738476 6.760738 2.067145 6.571702 4.944949 5.705675 0.966890 0.000000 3.619507 3.844150 2.801629 4.927669 3.720189 2.887237 5.981592 5.341529 7.782949 0.974176 6.646928 6.757304 2.529715 1.503103 6.429517 3.023148 7.176609 7.789972 6.193861 6.875597 0.000000 4.292109 4.706319 3.320974 5.509468 4.309501 3.473141 6.608001 6.224822 8.283451 1.547741 7.305673 7.343297 3.043475 2.064336 7.179892 3.653423 7.640239 8.183224 7.053801 7.767074 0.966849 0.000000 2.024602 3.169804 2.714443 2.529674 0.965925 1.981372 4.238465 4.869926 7.555135 3.653702 5.191958 5.733332 2.949887 3.354051 5.335749 3.604226 6.738632 7.070865 5.667686 6.041027 4.146161 4.557403 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5826,-.2617,-.5984;-.3304,-.9539,.6089;-.7405,1.1212,-.3003;.5459,-.3825,-1.4696;-1.7617,-.8414,-1.2097;-2.9866,-.6666,-.4673;2.1672,-.3376,-.9226;1.2357,-1.4706,1.495;4.7219,1.7559,.7218;-2.1824,1.7379,.7314;3.021,-.4656,-.4474;3.4367,.4548,-.2544;-3.8513,-.4325,.0901;-3.6211,.4476,.5876;2.7708,-.9301,.4422;-4.0015,-1.1311,.7475;4.0375,1.8242,.0413;4.4883,2.1774,-.7382;2.187,-1.5681,1.6777;2.3515,-2.5208,1.6939;-3.0475,1.7051,1.1782;-3.5276,2.4891,.8787;-1.8952,-.534,-2.1156; 1.2872596 0.4089394 0.3873233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.46D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021753494145 -784.055309338666 -0.033555844521 -784.055456371132 -0.000147032466 -784.055603168850 -0.000146797718 -784.055610600688 -0.000007431838 -784.055611401318 -0.000000800630 -784.055611420294 -0.000000018976 -784.055611427975 -0.000000007681 -784.055611428000 -0.000000000025 -784.055611428 9 7.812986906073e+02 -3.173890229336e+03 9.448714270689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1027.800S Wed Jun 28 15:01:44 2023 -24.65862 -24.65344 -24.65035 -19.19527 -19.19262 -19.15639 -19.15184 -19.15161 -19.13727 -6.85899 -1.20723 -1.16715 -1.16145 -1.09595 -1.09519 -1.04249 -1.03783 -1.03610 -1.02208 -0.59987 -0.59317 -0.58810 -0.58119 -0.57927 -0.55903 -0.55415 -0.55077 -0.53328 -0.51044 -0.50578 -0.45676 -0.44926 -0.43333 -0.42979 -0.42505 -0.41953 -0.41350 -0.40249 -0.39816 -0.39743 -0.38216 -0.37552 -0.35812 -0.35128 -0.34811 -0.33970 -0.00938 0.00925 0.02427 0.02498 0.04675 0.07245 0.07516 0.08296 0.10463 0.11475 0.11811 0.12427 0.12987 0.13589 0.14426 0.14534 0.14747 0.15779 0.16413 0.16939 0.17382 0.17501 0.18446 0.18540 0.18874 0.20175 0.20340 0.21192 0.21736 0.21938 0.23540 0.24067 0.24811 0.25625 0.25831 0.26553 0.26662 0.27288 0.27978 0.28952 0.29329 0.29875 0.30641 0.31988 0.32849 0.32939 0.33814 0.35340 0.36386 0.37086 0.38914 0.39468 0.40469 0.41923 0.43012 0.44029 0.45188 0.46226 0.47281 0.47936 0.48877 0.49779 0.49994 0.50137 0.50923 0.51249 0.51862 0.53674 0.54859 0.55803 0.56121 0.57280 0.59902 0.60608 0.61877 0.62874 0.63716 0.66163 0.66503 0.67465 0.68819 0.69473 0.69889 0.70876 0.72556 0.74204 0.74708 0.77335 0.78219 0.78964 0.80323 0.80889 0.81801 0.82856 0.83363 0.84791 0.85610 0.86124 0.87758 0.90077 0.90987 0.92524 0.94215 0.94363 0.94623 0.95587 0.98225 0.98829 0.99787 0.99934 1.00874 1.01418 1.01993 1.02897 1.04252 1.04735 1.05665 1.07252 1.08153 1.09102 1.10909 1.11400 1.12466 1.14021 1.14702 1.16196 1.17025 1.17915 1.18550 1.19145 1.19656 1.21397 1.22076 1.23163 1.23397 1.23907 1.24585 1.25807 1.26204 1.28001 1.29192 1.29771 1.30795 1.31466 1.33318 1.34063 1.35266 1.37088 1.37357 1.39113 1.40964 1.41598 1.42539 1.43099 1.44444 1.45876 1.46307 1.47637 1.48545 1.49894 1.51572 1.53095 1.53628 1.55364 1.55654 1.56047 1.58869 1.60163 1.60751 1.61875 1.62954 1.63683 1.65168 1.66128 1.67651 1.68817 1.70365 1.71436 1.73813 1.74677 1.74991 1.77664 1.81349 1.83246 1.84608 1.85594 1.91416 1.93331 1.93963 1.96505 1.98293 2.01451 2.05056 2.07729 2.14818 2.19247 2.22514 2.23113 2.26527 2.28492 2.30461 2.33144 2.36611 2.43595 2.49525 2.55872 2.63507 2.66133 2.66416 2.69406 2.71474 2.73270 2.74370 2.76129 2.76492 2.77088 2.78865 2.82408 2.83441 2.90065 2.90865 2.94024 2.98027 3.00884 3.03606 3.11192 3.13129 3.13352 3.14925 3.16323 3.17713 3.20134 3.21657 3.25946 3.27716 3.28243 3.30265 3.32744 3.32850 3.35342 3.36335 3.38367 3.39473 3.41891 3.42836 3.43922 3.44683 3.45303 3.46775 3.48627 3.50352 3.52577 3.54874 3.56826 3.62180 3.65951 3.70294 3.72451 3.74932 3.77840 3.85919 3.89391 3.90146 3.95729 3.97509 4.00480 4.01073 4.02996 4.06829 4.07835 4.08640 4.11876 4.13602 4.15362 4.18318 4.21490 4.21869 4.28815 4.29954 4.30769 4.31490 4.32623 4.41703 4.53247 4.54244 4.59832 4.61163 4.63133 4.64510 4.65449 4.66570 4.68725 4.71176 4.72653 4.73707 4.74063 4.75820 4.76714 4.81206 4.82087 4.83734 4.86424 4.88530 4.90627 4.91339 4.92699 4.93576 4.96997 4.98313 5.01109 5.02225 5.04710 5.07061 5.07766 5.08843 5.09467 5.09900 5.11975 5.12456 5.14344 5.15059 5.16674 5.18728 5.19503 5.20772 5.21983 5.25611 5.27217 5.28248 5.28738 5.29884 5.32484 5.37196 5.38426 5.39093 5.39536 5.41036 5.41916 5.44079 5.45475 5.47970 5.49104 5.51070 5.56999 5.57514 5.58652 5.59893 5.60902 5.63348 5.64875 5.66115 5.69103 5.71587 5.71768 5.73467 5.73826 5.76416 5.78071 5.84584 5.88680 5.92936 5.94459 6.11992 6.40517 6.44437 6.47822 6.49148 6.56185 6.58810 6.63985 6.64817 6.65171 6.66093 6.66816 6.68988 6.70303 6.71145 6.71604 6.76216 6.78291 6.80369 6.81659 6.86286 6.86900 6.92236 6.93923 6.96700 6.97531 6.98885 7.00460 7.00970 7.01749 7.06326 7.07714 7.11164 7.12757 7.16407 7.20747 7.32525 7.35155 7.38065 7.43309 7.46655 7.67018 8.04890 8.05451 14.35303 14.36238 14.37933 14.38273 14.38573 14.38750 14.38856 14.39328 14.39697 14.40987 14.41621 14.41878 14.43301 14.44436 14.46729 14.47419 14.48087 14.52829 14.64247 14.65870 14.66185 14.66993 14.81222 14.82029 14.90532 14.92755 14.96329 15.04298 15.04540 15.04951 15.99966 19.33342 19.34394 19.35103 19.36670 19.37541 19.39601 19.40540 19.41261 19.46203 19.53127 19.54360 19.56369 19.59026 19.63251 19.63998 49.93832 49.95505 49.98857 50.02967 50.03296 50.15786 66.97312 67.05363 67.06431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.378317 -0.521849 -0.536234 -0.513043 -1.023177 0.702929 0.441089 0.455584 0.313555 0.411587 -0.780143 0.669194 -0.678229 0.639550 0.642865 0.307861 -0.641888 0.314967 -0.770421 0.307246 -0.726617 0.304754 0.302103 1.00000 1.6789 0.7206 0.3418 1.8587 26.5670 -40.5033 -56.3410 5.7906 -0.8359 -7.5103 49.9928 -17.0775 -32.9153 5.7906 -0.8359 -7.5103 104.5851 2.4301 -21.3139 11.8458 74.3820 21.3009 -1.5059 -4.5321 17.8393 -10.7808 -803.6169 -385.9745 -376.3580 358.6675 -86.4745 -85.3486 -55.2648 25.8135 -17.3999 -148.3322 -387.8483 -128.7900 -64.3823 -9.7503 34.9160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF29 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556114 RMSD=7.432e-09 Dipole=0.4338585,0.5039459,0.30426 Quadrupole=21.4435834,3.0908621,-24.5344455,21.640596,10.1593218,3.7001586 PG=C01 [X(B1F3H13O6)] 0 -0.3223779513 -0.3130577607 -0.7129864746 0 0.1996530516 -1.1238858852 0.3215456818 0 -1.1439223238 0.6911758211 -0.1273493358 0 0.7467555941 0.354219148 -1.3903531947 0 -1.0499969271 -1.1682565306 -1.6290267156 0 -2.2258034741 -1.7976713503 -1.0781533372 0 2.1229480506 0.9819644927 -0.589268536 0 1.7917524512 -1.0903537985 1.3059311466 0 3.2810927092 3.4473535699 1.8995309056 0 -2.7332081889 0.2504231455 0.7691836329 0 2.9161291111 1.1317078502 -0.0239110775 0 2.8239088049 2.0413494151 0.446380329 0 -3.1107941253 -2.1585062364 -0.6312891496 0 -3.354294803 -1.4551900394 0.0905426545 0 2.8982004263 0.3717237392 0.6774412565 0 -2.9204083476 -3.0026709131 -0.1910815729 0 2.6709092929 3.3841816889 1.1512502379 0 2.914819393 4.1115370981 0.5620809543 0 2.6637473751 -0.7866096141 1.6143511198 0 3.2716865156 -1.5160851795 1.4322750429 0 -3.4851055862 -0.3031417791 1.0470947615 0 -4.277612304 0.2203162657 0.8662016412 0 -1.2896245029 -0.7123710864 -2.4461909227