Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF37 gas 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 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0932,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.1441;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141308/Gau-12774.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141308/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF37 gas 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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4191 1.378 1.3829 1.4951 1.5831 1.1637 0.9631 0.9959 1.2175 0.9613 0.9627 0.9627 0.9636 1.0081 1.0309 1.0272 1.4789 1.5601 1.4936 0.9613 0.9611 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7234 110.2409 107.325 112.272 111.2686 106.8934 115.2754 122.1202 116.7093 114.9623 114.1539 109.7396 108.5942 108.0787 107.4603 109.7807 114.7907 107.7891 121.124 119.6315 107.0668 113.9188 114.6625 107.7221 120.5244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9877 176.2174 173.7831 174.4261 191.5635 177.1236 182.0982 180.1469 177.8094 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -49.7913 73.6787 -170.2517 -148.7323 60.3779 92.4348 -58.455 -30.4712 178.6391 64.3252 -50.0792 -67.2517 54.7641 86.6472 -151.337 114.5297 -12.9302 -121.688 110.852 -32.2047 99.912 83.3073 -144.5759 20.5849 -110.5257 -94.8262 134.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 665.5929885834 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= 1.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 56 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00152 0.00167 0.00206 0.00337 0.00423 0.00575 0.00626 0.00755 0.01109 0.01462 0.01501 0.02453 0.02916 0.02972 0.03122 0.03329 0.03471 0.03828 0.04404 0.04748 0.05319 0.05385 0.06860 0.07455 0.08228 0.08625 0.10574 0.10867 0.11215 0.11543 0.11862 0.12307 0.12489 0.13743 0.14334 0.15148 0.15525 0.16037 0.16625 0.18490 0.20665 0.25498 0.26341 0.27929 0.37339 0.40075 0.42000 0.44140 0.45156 0.46406 0.48130 0.48551 0.54717 0.54853 0.55185 0.55204 0.55262 0.55446 0.55819 0.55948 0.62575 0.76586 -2.28507319e-07 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 2.65596 2.62559 2.69140 2.81709 3.41521 2.18659 1.82359 1.85376 2.35004 1.81972 1.83146 1.83303 1.82356 1.89267 1.95997 1.94870 2.78599 3.04825 2.83024 1.82039 1.82690 1.82051 1.95630 1.90443 1.88469 1.90651 1.88822 1.92362 2.13953 2.08611 2.01024 2.00261 2.02777 1.88908 1.91778 1.86024 1.83405 1.90761 1.97356 1.91132 2.22681 2.24191 1.88928 1.97386 1.97806 1.90685 2.20210 2.76804 3.06134 2.96828 2.85192 2.94037 3.64194 3.12461 3.17722 3.10050 3.13472 -0.79485 1.31921 -2.87302 -3.08945 -0.59514 1.07282 -2.71606 -1.01064 1.48367 0.80846 -1.09923 -1.69601 0.45948 2.12444 -2.00325 2.51043 0.10412 -1.60565 2.27122 -0.54921 1.91252 1.37398 -2.44747 0.51091 -1.89392 -1.42523 2.45313 0.00002 -0.00005 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00007 -0.00004 -0.00022 0.00002 0.00135 -0.00045 0.00000 -0.00004 0.00044 -0.00001 0.00001 -0.00001 -0.00001 -0.00017 0.00016 0.00013 -0.00050 0.00109 -0.00060 0.00001 -0.00003 0.00001 -0.00005 0.00004 -0.00007 0.00006 0.00000 0.00002 -0.00040 -0.00001 0.00016 -0.00017 0.00038 0.00035 -0.00015 0.00014 0.00004 0.00015 -0.00064 -0.00008 -0.00014 -0.00031 -0.00006 -0.00045 0.00046 -0.00010 -0.00049 -0.00033 0.00006 0.00027 -0.00021 0.00046 0.00058 -0.00012 0.00014 0.00022 -0.00001 0.00043 0.00050 0.00051 0.00028 0.00019 0.00038 0.00029 0.00030 0.00020 0.00023 0.00012 -0.00131 -0.00089 -0.00134 -0.00092 -0.00001 0.00132 0.00057 0.00190 -0.00086 -0.00240 -0.00064 -0.00217 0.00032 0.00039 -0.00002 0.00005 0.00000 -0.00009 0.00012 -0.00003 0.00040 -0.00034 -0.00000 -0.00002 0.00042 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00012 0.00001 0.00000 0.00000 -0.00000 0.00007 0.00003 -0.00000 0.00001 -0.00000 -0.00011 -0.00024 -0.00008 0.00015 -0.00020 -0.00008 -0.00008 -0.00004 0.00005 0.00004 0.00008 -0.00014 -0.00000 0.00007 -0.00014 -0.00001 -0.00012 -0.00014 0.00004 0.00002 0.00022 0.00004 -0.00001 0.00018 -0.00005 0.00022 0.00004 -0.00005 -0.00006 0.00003 0.00034 0.00042 0.00030 -0.00001 -0.00028 -0.00010 -0.00036 -0.00004 -0.00030 -0.00026 -0.00034 0.00020 0.00003 0.00031 0.00013 -0.00044 0.00005 -0.00055 -0.00007 0.00011 -0.00006 0.00021 0.00004 -0.00006 0.00011 -0.00014 0.00002 0.00007 -0.00013 -0.00010 -0.00002 0.00175 -0.00079 0.00000 -0.00006 0.00087 -0.00000 -0.00000 0.00001 -0.00000 -0.00015 0.00018 0.00011 -0.00056 0.00096 -0.00059 0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00008 0.00007 0.00000 -0.00009 -0.00064 -0.00009 0.00032 -0.00037 0.00030 0.00027 -0.00019 0.00019 0.00008 0.00023 -0.00078 -0.00008 -0.00007 -0.00045 -0.00007 -0.00057 0.00032 -0.00007 -0.00047 -0.00011 0.00011 0.00026 -0.00003 0.00041 0.00081 -0.00008 0.00009 0.00016 0.00002 0.00077 0.00092 0.00081 0.00027 -0.00009 0.00029 -0.00007 0.00026 -0.00010 -0.00004 -0.00021 -0.00111 -0.00087 -0.00103 -0.00078 -0.00045 0.00136 0.00001 0.00183 -0.00075 -0.00246 -0.00043 -0.00214 0.00026 0.00050 -0.00016 0.00007 2.65603 2.62546 2.69130 2.81707 3.41696 2.18579 1.82359 1.85371 2.35091 1.81972 1.83146 1.83304 1.82356 1.89252 1.96015 1.94881 2.78543 3.04921 2.82965 1.82040 1.82687 1.82052 1.95632 1.90451 1.88461 1.90657 1.88822 1.92353 2.13889 2.08602 2.01055 2.00224 2.02807 1.88935 1.91760 1.86044 1.83413 1.90784 1.97277 1.91124 2.22674 2.24145 1.88921 1.97329 1.97838 1.90679 2.20163 2.76793 3.06144 2.96854 2.85189 2.94079 3.64274 3.12453 3.17731 3.10066 3.13474 -0.79408 1.32013 -2.87222 -3.08918 -0.59524 1.07311 -2.71613 -1.01038 1.48357 0.80842 -1.09944 -1.69712 0.45861 2.12341 -2.00403 2.50998 0.10548 -1.60564 2.27305 -0.54996 1.91006 1.37355 -2.44961 0.51117 -1.89342 -1.42540 2.45320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.001645 0.000707 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.124251e-07 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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4055 1.3894 1.4242 1.4907 1.8072 1.1571 0.965 0.981 1.2436 0.963 0.9692 0.97 0.965 1.0016 1.0372 1.0312 1.4743 1.6131 1.4977 0.9633 0.9668 0.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 112.088 109.116 107.9847 109.2348 108.1871 110.2153 122.5861 119.5254 115.178 114.7413 116.1824 108.2362 109.881 106.5841 105.0833 109.2979 113.0764 109.5107 127.5869 128.4518 108.248 113.094 113.3347 109.2545 126.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 158.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4016 170.0698 163.4029 168.4711 208.6676 179.0268 182.0415 177.6455 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -45.5418 75.5851 -164.6122 -177.0123 -34.0992 61.4683 -155.6185 -57.9054 85.0078 46.3211 -62.981 -97.1745 26.3263 121.7214 -114.7778 143.8373 5.9656 -91.9968 130.1315 -31.4675 109.5794 78.7233 -140.2299 29.2728 -108.5135 -81.6599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0198495241 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:.2742,.1302,-.611;-.8979,-.369,-1.2361;.0933,1.4683,-.3361;.5603,-.6043,.5253;1.4094,-.0796,-1.5612;-2.2558,-.0263,-.4979;2.4952,-.2796,-1.1934;3.6396,-3.4877,.4839;-2.0336,3.1614,-.144;-1.231,-.5274,2.45;3.606,-.5885,-.8024;4.0621,.1094,-.3192;-2.9644,.3008,.1208;-2.9875,1.3299,.0651;3.5446,-1.402,-.2103;-2.7026,.0099,1.0705;-2.9143,2.8062,.0141;-3.5358,3.3166,-.5124;3.2845,-2.6265,.7209;2.359,-2.7552,.9461;-2.1788,-.3618,2.4189;-2.6122,-1.0434,2.9404;1.3441,.3576,-2.4169; 0.000000 1.419061 0.000000 1.377996 2.273327 0.000000 1.382890 2.298690 2.292538 0.000000 1.495128 2.347930 2.372546 2.312886 0.000000 2.537408 1.583125 2.788991 3.051476 3.816664 0.000000 2.332351 3.394502 3.091849 2.608281 1.163720 4.808322 0.000000 5.061047 5.768354 6.149107 4.218803 4.557609 6.906636 3.796734 0.000000 3.838256 3.866007 2.725238 4.621319 4.936217 3.215028 5.783737 8.763030 0.000000 3.473853 3.704489 3.674068 2.630414 4.822998 3.160977 5.217288 6.029234 4.580456 0.000000 3.413819 4.530071 4.097244 3.322578 2.379096 5.896627 1.217502 3.171973 6.804438 5.829094 0.000000 3.799177 5.066661 4.195086 3.672233 2.935181 6.321934 1.835997 3.709834 6.819313 6.007557 0.963580 0.000000 3.324623 2.561268 3.304696 3.661437 4.701410 0.995929 5.645426 7.622192 3.019859 3.019273 6.694288 7.042864 0.000000 3.540513 2.990956 3.109860 4.066911 4.895289 1.640669 5.851009 8.203904 2.075581 3.496133 6.921529 7.164812 1.030880 0.000000 3.633684 4.674926 4.490713 3.175466 2.851818 5.968264 1.824172 2.200238 7.207330 5.536085 1.008084 1.601308 6.736177 7.085745 0.000000 3.421040 2.953131 3.452918 3.364677 4.882843 1.631248 5.676828 7.266450 3.443117 2.087445 6.607948 6.906734 1.027221 1.683637 6.531592 0.000000 4.209265 3.963627 3.310234 4.895391 5.431651 2.952769 6.343678 9.098743 0.962702 4.458653 7.396248 7.486883 2.508127 1.478936 7.712077 2.996678 0.000000 4.967793 4.589753 4.076415 5.764361 6.090036 3.579643 7.054722 9.938713 1.554450 5.372551 8.144891 8.249329 3.134082 2.140330 8.514021 3.759570 0.961279 0.000000 4.293614 5.139894 5.297992 3.398377 3.900088 6.240329 3.129773 0.961258 7.907591 5.271188 2.564626 3.028462 6.926607 7.444559 1.560148 6.551205 8.272720 9.130042 0.000000 3.885403 4.589466 4.961422 2.835309 3.787727 5.552360 3.274813 1.545994 7.449136 4.484751 3.050705 3.564737 6.193464 6.785998 2.138637 5.768998 7.720413 8.587354 0.961133 0.000000 3.929322 3.872960 4.012672 3.338735 5.366139 2.937107 5.907759 6.882545 4.359223 0.962663 6.625120 6.831400 2.517496 3.009413 6.383720 1.493581 4.044740 4.895377 6.153007 5.337541 0.000000 4.724475 4.564671 4.935913 4.011242 6.112727 3.603215 6.614885 7.148013 5.246770 1.553867 7.271964 7.516657 3.143390 3.747082 6.925414 2.147969 4.844899 5.637728 6.496403 5.623216 0.961418 0.000000 2.111272 2.636008 2.669792 3.193065 0.963126 4.097440 1.796627 5.335788 4.943233 5.576769 2.935650 3.442301 5.000560 5.086059 3.578748 5.353359 5.480739 6.016282 4.745065 4.693492 6.026007 6.805475 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:.2383,-.5781,.1915;-.5369,-.4891,1.3768;-.5229,-1.1725,-.7914;.6888,.6753,-.1807;1.4476,-1.3973,.5108;-1.9807,.1343,1.195;2.47,-1.2231,-.0171;4.6884,1.8071,.5413;-3.1754,-1.6444,-1.2019;-1.1558,2.4466,-.7961;3.5588,-.9685,-.4987;3.6208,-1.1386,-1.4452;-2.8217,.542,.851;-3.2748,-.14,.2246;3.7878,-.0013,-.3304;-2.5623,1.3824,.3204;-3.8322,-1.1188,-.7338;-4.5529,-1.7039,-.4839;3.9776,1.5195,-.0385;3.1771,1.9628,.2553;-2.0748,2.5179,-.5186;-2.2289,3.4271,-.2469;1.2926,-2.2999,.8088; 1.3237671 0.4371826 0.3715520 -24.78913 -24.77888 -24.77121 -19.33140 -19.30621 -19.30568 -19.30423 -19.29898 -19.29357 -6.99774 -1.34352 -1.30048 -1.29161 -1.23916 -1.21547 -1.19710 -1.19078 -1.18694 -1.17503 -0.74782 -0.74156 -0.73722 -0.72463 -0.71992 -0.71619 -0.71458 -0.70387 -0.67102 -0.64377 -0.63779 -0.60527 -0.59060 -0.56768 -0.56033 -0.55627 -0.55126 -0.54041 -0.53205 -0.52914 -0.52240 -0.50518 -0.50252 -0.50183 -0.49479 -0.48716 -0.48589 -0.14116 -0.12602 -0.11742 -0.09806 -0.08579 -0.05904 -0.05135 -0.04184 -0.02591 -0.01777 -0.01388 -0.00323 0.00035 0.00470 0.01520 0.02064 0.02575 0.03163 0.04083 0.04210 0.05166 0.06016 0.06535 0.07089 0.07433 0.07657 0.08179 0.09014 0.10380 0.10907 0.11722 0.11917 0.12490 0.13146 0.13929 0.14319 0.15041 0.15866 0.16685 0.17741 0.18138 0.18185 0.19038 0.21307 0.21915 0.22349 0.23017 0.23381 0.25386 0.25921 0.27514 0.29688 0.29878 0.32596 0.34193 0.35196 0.35738 0.36602 0.36806 0.37598 0.38494 0.39921 0.40606 0.42530 0.42753 0.43290 0.43903 0.45029 0.46271 0.46766 0.48765 0.51379 0.52142 0.61075 0.75739 0.77473 0.77869 0.80030 0.80336 0.80571 0.81814 0.83358 0.83699 0.85908 0.86316 0.86954 0.87359 0.89043 0.89656 0.90325 0.90940 0.93365 0.96752 1.05411 1.06387 1.06711 1.08983 1.10466 1.11351 1.12404 1.13707 1.13991 1.15072 1.17003 1.20423 1.23168 1.23725 1.24216 1.26041 1.27297 1.28265 1.28797 1.30233 1.31355 1.32054 1.32977 1.34650 1.34986 1.35853 1.38548 1.40769 1.41459 1.42853 1.44831 1.46752 1.47600 1.48710 1.50749 1.53040 1.54444 1.57829 1.59298 1.67960 1.70156 1.72377 1.74548 1.78366 1.81507 1.83238 1.83778 1.84226 1.86915 1.87776 1.90888 1.93207 1.96849 1.97546 1.98674 2.04210 2.07983 2.08762 2.11434 2.14754 2.17530 2.18395 2.24468 2.29344 2.30526 2.31229 2.32601 2.41682 2.43629 2.44339 2.46347 2.52244 2.57618 2.57726 2.59672 2.66011 2.71292 2.92118 2.96838 2.98690 2.99334 2.99712 3.02591 3.03434 3.06126 3.09887 3.11661 3.13237 3.13671 3.14236 3.15118 3.16264 3.21132 3.33918 3.43860 3.48557 3.53091 3.53981 3.55204 3.63561 3.64053 3.65413 3.66826 3.67790 3.67984 3.69692 3.70298 3.71134 3.72802 3.73282 3.73571 3.75038 3.78092 3.79280 3.85635 3.90234 3.96333 4.11838 4.14820 4.26597 4.51640 4.53490 4.78058 4.79427 4.79673 4.83270 4.88731 4.93544 5.12332 5.14795 5.21351 5.22216 5.36211 5.46197 5.47170 5.47512 5.55315 5.58918 5.67746 5.83409 6.15642 6.18545 6.24792 6.27347 6.32203 6.35660 6.40667 6.45146 6.50062 14.42569 49.68995 49.70231 49.72281 49.74586 49.74831 49.77159 66.69640 66.70121 66.71937 1-A. 0.3281 1.1088 -0.3473 1.2074 1.1973 -24.9924 -57.8598 7.7300 1.1297 4.4662 28.4156 2.2260 -30.6415 7.7300 1.1297 4.4662 15.6124 41.3505 -8.9863 -25.3790 -9.1887 -0.5650 16.2211 -7.3999 2.8498 9.8281 -1254.2416 -344.1951 -211.3203 392.5620 53.7415 -44.7771 -0.9525 -19.5752 15.1869 -229.5287 -384.8772 -132.2327 124.8381 43.8396 2.1075 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7419,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; 0.000000 1.405473 0.000000 1.389400 2.318271 0.000000 1.424226 2.305389 2.294049 0.000000 1.490739 2.343393 2.333600 2.391240 0.000000 2.824440 1.807250 3.106024 3.347330 4.068544 0.000000 2.293748 3.422510 2.776626 2.808622 1.157092 5.069803 0.000000 4.551538 5.822106 4.737359 3.643175 4.586629 6.894242 3.887960 0.000000 3.125731 3.412738 1.982272 3.782236 4.252094 3.076669 4.735910 6.141689 0.000000 2.942943 3.041809 3.525951 1.962963 4.207570 3.031264 4.765084 4.770691 4.146802 0.000000 3.360965 4.603497 3.600124 3.566867 2.398667 6.178710 1.243589 3.328208 5.464234 5.501826 0.000000 3.910835 5.155014 3.848564 4.286922 2.974376 6.657808 1.880614 3.844819 5.554600 6.201865 0.964988 0.000000 3.430208 2.667098 3.470744 3.716790 4.806044 0.980968 5.715025 7.085428 2.963845 2.972947 6.740905 7.195630 0.000000 3.437773 2.982831 3.059551 3.854179 4.820630 1.618277 5.621200 6.959342 2.057396 3.377144 6.568549 6.902488 1.037173 0.000000 3.425048 4.764493 3.617138 3.259213 2.843209 6.203919 1.824601 2.336905 5.396542 5.075624 1.001557 1.609864 6.651813 6.471775 0.000000 3.385403 2.838972 3.584298 3.260019 4.825035 1.597548 5.647213 6.501409 3.339086 2.082040 6.593253 7.134122 1.031207 1.687020 6.371645 0.000000 3.720845 3.722800 2.788845 4.252813 4.976980 2.880966 5.563161 6.801239 0.969167 4.182930 6.344299 6.488387 2.501935 1.474284 6.238132 2.965260 0.000000 4.570451 4.538571 3.536202 5.187502 5.729108 3.627518 6.284107 7.587304 1.578246 5.129486 7.027970 7.069708 3.221923 2.198636 6.963922 3.792793 0.963308 0.000000 3.669642 4.990387 3.816899 2.923657 3.699001 6.120965 3.021354 0.962956 5.316031 4.304741 2.588235 3.130965 6.367208 6.206975 1.613063 5.876132 6.024224 6.808933 0.000000 3.093639 4.316771 3.380921 2.104479 3.433854 5.332159 3.054694 1.563620 4.827224 3.343725 3.012473 3.667384 5.542466 5.462728 2.181726 4.986063 5.441308 6.289011 0.966753 0.000000 3.573235 3.418325 3.973189 2.827830 4.945097 2.851299 5.582957 5.616133 4.146142 0.969998 6.363930 7.013399 2.516541 2.995087 5.955518 1.497701 3.956158 4.847836 5.161910 4.209962 0.000000 4.406841 4.181558 4.910529 3.532225 5.701742 3.583553 6.325269 6.053326 5.088120 1.576481 7.072111 7.776252 3.222848 3.812537 6.617910 2.207786 4.838567 5.694631 5.719212 4.756876 0.963371 0.000000 2.092260 2.463656 3.171266 2.841519 0.965001 4.270463 1.790175 5.134981 5.005225 4.501473 2.942718 3.592644 5.105802 5.288649 3.452794 5.126821 5.646396 6.410052 4.325316 4.027330 5.239111 5.902891 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:.2722,-.4555,.5534;-.7752,-.719,1.4527;.0356,-1.0062,-.7;.4325,.9538,.4241;1.5157,-1.067,1.1032;-2.5151,-.5224,1.0051;2.5175,-.9242,.5422;3.2753,2.3896,-1.3449;-1.5739,-1.3513,-1.8044;-1.1469,2.1195,.4244;3.5661,-.6743,-.0781;3.8685,-1.353,-.6938;-3.1341,-.0913,.378;-2.9847,-.5434,-.5434;3.4449,.1945,-.5614;-2.8256,.8915,.3293;-2.5198,-1.1401,-1.8089;-2.9873,-1.7696,-2.3684;2.8227,1.5634,-1.1452;1.9562,1.7753,-.7726;-2.1008,2.2007,.2683;-2.411,3.0395,.6264;1.5868,-1.0581,2.0655; 1.2158909 0.5176063 0.4813093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.29072074e-01 4.36237745e-01 -1.36652390e-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 0.004236591 -0.000898270 -0.004537457 -0.005029261 -0.003017323 -0.003627344 -0.002707092 0.007914787 0.001986349 0.001410188 -0.004295478 0.007161479 0.000599323 0.000348419 -0.002097661 -0.001341474 0.000135231 0.000109114 -0.002272194 0.000251529 -0.000266947 0.001697518 -0.003235956 0.000156460 0.003599593 0.001399601 -0.000077745 0.004251747 -0.000379363 0.000140972 0.002692898 -0.000733063 0.001389952 0.001574094 0.001173623 0.000412933 0.000144612 0.000140389 0.000403176 -0.000086373 -0.002237578 0.000126908 0.000578036 0.001140990 -0.000747305 -0.000767554 0.000910149 -0.002151140 -0.000069972 -0.001327284 0.000543444 -0.002421564 0.002503149 -0.001111714 0.001136742 0.001442246 -0.000718846 -0.003716823 -0.000387448 0.001606165 -0.000886050 0.000658849 -0.001054219 -0.001431784 -0.001702879 0.002651111 -0.001191200 0.000195680 -0.000297687 0.007914787 0.002315755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901515576084 -783.901517709133 -0.000002133048 -783.901517672125 0.000000037008 -783.901517755535 -0.000000083410 -783.901517755786 -0.000000000251 -783.901517755868 -0.000000000082 -783.901517756 6 7.815357954479e+02 -3.227350987825e+03 9.712484017655e+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) PT19562.100S Wed Jun 28 11:42:10 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 1.022118 -0.418565 -0.353960 -0.451346 -0.805292 0.362412 0.612011 0.314154 0.320586 0.319795 -0.632689 0.313924 -0.586255 0.510241 0.471317 0.486727 -0.583743 0.323996 -0.579527 0.306582 -0.586532 0.324492 0.309552 1.00000 -24.80320 -24.80094 -24.79469 -19.34768 -19.31799 -19.31217 -19.30157 -19.30056 -19.28516 -7.02158 -1.35840 -1.31622 -1.31098 -1.25405 -1.22360 -1.19384 -1.19089 -1.18640 -1.17142 -0.75554 -0.75157 -0.74985 -0.73967 -0.72581 -0.71594 -0.71349 -0.70087 -0.68435 -0.65994 -0.65619 -0.60955 -0.60070 -0.57687 -0.57024 -0.56538 -0.56185 -0.55113 -0.54630 -0.54300 -0.53329 -0.52491 -0.51360 -0.50400 -0.49868 -0.49272 -0.47893 -0.14465 -0.12294 -0.11101 -0.10595 -0.08094 -0.06880 -0.05074 -0.04025 -0.02691 -0.02001 -0.00488 -0.00189 0.00730 0.00964 0.01134 0.01554 0.02286 0.02806 0.03754 0.04272 0.04914 0.05259 0.06428 0.06733 0.07191 0.07837 0.08520 0.09141 0.09555 0.10276 0.11262 0.11766 0.12223 0.12923 0.13680 0.13995 0.14335 0.14770 0.16129 0.17130 0.17829 0.18432 0.18787 0.19563 0.20084 0.21594 0.22920 0.23884 0.25328 0.27592 0.27950 0.31635 0.32286 0.33664 0.34403 0.35835 0.36441 0.36624 0.36826 0.37213 0.39020 0.39834 0.40376 0.41097 0.42777 0.43641 0.44076 0.45343 0.46352 0.47815 0.48675 0.51588 0.53506 0.61718 0.74700 0.76886 0.77913 0.80002 0.80534 0.81047 0.82436 0.83113 0.84757 0.85767 0.86077 0.87633 0.88551 0.88802 0.89882 0.90683 0.92240 0.93163 0.95363 1.03755 1.04996 1.08327 1.09799 1.10484 1.11226 1.12989 1.15099 1.16890 1.18243 1.18465 1.20448 1.21446 1.21925 1.24190 1.25501 1.26554 1.27770 1.28186 1.28724 1.28941 1.30474 1.31754 1.32803 1.34791 1.35945 1.36937 1.38356 1.38915 1.41332 1.43290 1.45215 1.48362 1.50305 1.52630 1.56072 1.57004 1.59006 1.60793 1.65559 1.71193 1.72472 1.75672 1.79159 1.83185 1.85034 1.86263 1.86818 1.87099 1.87858 1.89113 1.95427 1.98809 2.01092 2.03609 2.06291 2.07167 2.08381 2.09832 2.12064 2.15697 2.17464 2.21841 2.23364 2.31215 2.32390 2.32496 2.39199 2.47702 2.50112 2.50592 2.52181 2.53847 2.58592 2.59280 2.68989 2.69698 2.93574 2.97579 2.97977 2.98107 2.98572 2.99026 3.00694 3.03614 3.07930 3.09063 3.11980 3.12703 3.13471 3.16039 3.18735 3.19757 3.31610 3.43216 3.48988 3.54726 3.56054 3.56604 3.62466 3.62886 3.64762 3.65545 3.66232 3.66844 3.67732 3.68346 3.69510 3.69995 3.71949 3.74073 3.74838 3.75662 3.77892 3.80608 3.83565 3.94174 4.08787 4.10522 4.23313 4.49802 4.52730 4.78294 4.79405 4.80040 4.83239 4.87772 4.93546 5.10102 5.13616 5.20491 5.20869 5.34545 5.46923 5.48708 5.49576 5.50220 5.51840 5.63664 5.77473 6.15735 6.16734 6.23339 6.26869 6.33294 6.37290 6.41300 6.47508 6.48098 14.38723 49.69472 49.70426 49.73193 49.73426 49.74199 49.76943 66.67789 66.69367 66.70057 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 0.964121 -0.402533 -0.397657 -0.426280 -0.742236 0.336487 0.585860 0.329177 0.336461 0.324459 -0.620120 0.320340 -0.456653 0.470442 0.448125 0.457470 -0.618243 0.344088 -0.614158 0.310936 -0.617353 0.338484 0.328780 1.00000 2.63148553e-01 4.66099515e-01 -3.23236876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6689 1.1847 -0.8216 1.5893 -16.2969 -33.1470 -47.3481 0.4839 -0.0063 5.8610 15.9671 -0.8830 -15.0841 0.4839 -0.0063 5.8610 30.9812 49.6874 -1.0089 -4.5493 -4.1762 -40.5800 -4.5288 -19.8038 -12.3288 -34.7561 -1358.4422 -346.8972 -325.8551 13.1043 -70.2975 -7.2904 38.1445 66.8580 30.5175 -154.1308 -257.5117 -101.4435 53.2107 -32.7824 40.1171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9015178 9.002E-9 2.231E-5 9.7180721,-0.3683009,-9.3497711,-4.5325579,-4.7078615,-4.3558264 C01 [X(B1F3H13O6)] 0.3177373 -0.1733924 0.5098589 0.000053104 0.000106059 -0.000029493 0.000005475 -0.000034286 -0.000035879 -0.000011697 -0.000047742 -0.000006689 0.000000625 -0.000033397 0.000033434 -0.000039481 -0.000006813 0.000037738 -0.000021242 0.000020615 0.000016700 -0.000040559 -0.000003577 -0.000017090 0.000016832 -0.000004443 -0.000016308 -0.000013493 -0.000015624 -0.000005582 0.000005911 0.000003564 -0.000008025 0.000021580 -0.000012925 -0.000009561 -0.000005358 0.000007628 0.000001591 0.000014775 -0.000012575 0.000002450 0.000012528 0.000014332 0.000002027 0.000000279 -0.000010404 0.000026089 -0.000002115 -0.000005379 -0.000003505 -0.000009118 0.000011438 0.000007251 0.000004350 0.000001619 -0.000000111 -0.000018151 0.000017094 0.000017272 0.000004278 0.000001748 -0.000015764 -0.000003911 -0.000001840 0.000011761 -0.000003795 0.000000615 -0.000002975 0.000029186 0.000004293 -0.000005330 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7418,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF37 gas 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7419,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; Optimization basicity/ CONF37 gas 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/gas/CONF37/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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4055 1.3894 1.4242 1.4907 1.8072 1.1571 0.965 0.981 1.2436 0.963 0.9692 0.97 0.965 1.0016 1.0372 1.0312 1.4743 1.6131 1.4977 0.9633 0.9668 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 112.088 109.116 107.9847 109.2348 108.1871 110.2153 122.5861 119.5254 115.178 114.7413 116.1824 108.2362 109.881 106.5841 105.0833 109.2979 113.0764 109.5107 127.5869 128.4518 108.248 113.094 113.3347 109.2545 126.1711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 158.5969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4016 170.0698 163.4029 168.4711 208.6676 179.0268 182.0415 177.6455 179.6065 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -45.5418 75.5851 -164.6122 -177.0123 -34.0992 61.4683 -155.6185 -57.9054 85.0078 46.3211 -62.981 -97.1745 26.3263 121.7214 -114.7778 143.8373 5.9656 -91.9968 130.1315 -31.4675 109.5794 78.7233 -140.2299 29.2728 -108.5135 -81.6599 140.5538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00100 0.00142 0.00150 0.00219 0.00232 0.00298 0.00403 0.00423 0.00592 0.00902 0.00992 0.01160 0.01683 0.01949 0.02067 0.02220 0.02720 0.02871 0.03093 0.03193 0.03507 0.03892 0.04057 0.04195 0.04476 0.04680 0.04956 0.05313 0.06074 0.06400 0.06704 0.07740 0.08082 0.08550 0.08860 0.09493 0.09796 0.10534 0.11032 0.14048 0.15258 0.19636 0.22921 0.26013 0.26248 0.29797 0.34238 0.36093 0.39805 0.40679 0.42666 0.45061 0.46009 0.50845 0.51456 0.52073 0.52895 0.53045 0.53718 0.53779 0.53870 0.75977 Angle between quadratic step and forces= 67.31 degrees. 1 2 3 0.00151375 0.00000512 0.00000000 0.00000378 0.00000202 0.00000202 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 2.65596 2.62559 2.69140 2.81709 3.41521 2.18659 1.82359 1.85376 2.35004 1.81972 1.83146 1.83303 1.82356 1.89267 1.95997 1.94870 2.78599 3.04825 2.83024 1.82039 1.82690 1.82051 1.95630 1.90443 1.88469 1.90651 1.88822 1.92362 2.13953 2.08611 2.01024 2.00261 2.02777 1.88908 1.91778 1.86024 1.83405 1.90761 1.97356 1.91132 2.22681 2.24191 1.88928 1.97386 1.97806 1.90685 2.20210 2.76804 3.06134 2.96828 2.85192 2.94037 3.64194 3.12461 3.17722 3.10050 3.13472 -0.79485 1.31921 -2.87302 -3.08945 -0.59514 1.07282 -2.71606 -1.01064 1.48367 0.80846 -1.09923 -1.69601 0.45948 2.12444 -2.00325 2.51043 0.10412 -1.60565 2.27122 -0.54921 1.91252 1.37398 -2.44747 0.51091 -1.89392 -1.42523 2.45313 0.00002 -0.00005 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00025 0.00025 0.00014 0.00413 -0.00165 0.00000 -0.00019 0.00204 0.00003 -0.00003 0.00005 -0.00001 0.00004 0.00019 0.00024 -0.00068 0.00008 -0.00086 0.00001 0.00001 0.00001 0.00020 0.00004 -0.00005 -0.00002 0.00006 -0.00024 -0.00180 -0.00014 0.00038 -0.00058 0.00011 0.00007 -0.00022 0.00054 0.00036 0.00040 -0.00096 -0.00000 0.00015 -0.00283 -0.00016 -0.00127 -0.00048 -0.00001 -0.00086 0.00045 0.00011 0.00051 0.00050 0.00094 0.00231 -0.00006 0.00008 0.00026 -0.00023 0.00268 0.00282 0.00252 0.00100 0.00029 0.00076 0.00004 0.00089 0.00017 -0.00112 -0.00139 -0.00145 -0.00154 -0.00112 -0.00121 -0.00460 0.00249 -0.00439 0.00270 -0.00135 -0.00278 -0.00045 -0.00188 0.00075 0.00267 -0.00036 0.00156 -0.00021 -0.00025 0.00025 0.00014 0.00413 -0.00165 0.00000 -0.00019 0.00204 0.00003 -0.00003 0.00005 -0.00001 0.00004 0.00019 0.00024 -0.00068 0.00008 -0.00086 0.00001 0.00001 0.00001 0.00020 0.00004 -0.00005 -0.00002 0.00006 -0.00024 -0.00180 -0.00014 0.00038 -0.00058 0.00011 0.00007 -0.00022 0.00054 0.00036 0.00040 -0.00096 -0.00000 0.00015 -0.00284 -0.00017 -0.00128 -0.00048 -0.00002 -0.00086 0.00045 0.00011 0.00051 0.00050 0.00094 0.00231 -0.00006 0.00008 0.00026 -0.00023 0.00268 0.00282 0.00252 0.00100 0.00029 0.00076 0.00004 0.00089 0.00017 -0.00112 -0.00138 -0.00145 -0.00154 -0.00112 -0.00121 -0.00460 0.00249 -0.00439 0.00270 -0.00135 -0.00278 -0.00045 -0.00188 0.00075 0.00267 -0.00036 0.00156 2.65575 2.62534 2.69165 2.81723 3.41934 2.18493 1.82359 1.85357 2.35209 1.81975 1.83142 1.83308 1.82355 1.89271 1.96016 1.94894 2.78531 3.04833 2.82939 1.82040 1.82691 1.82052 1.95650 1.90447 1.88464 1.90649 1.88829 1.92338 2.13773 2.08598 2.01062 2.00203 2.02788 1.88915 1.91757 1.86078 1.83441 1.90801 1.97260 1.91132 2.22696 2.23907 1.88912 1.97258 1.97759 1.90684 2.20124 2.76849 3.06145 2.96878 2.85242 2.94132 3.64424 3.12455 3.17730 3.10076 3.13450 -0.79217 1.32203 -2.87051 -3.08844 -0.59486 1.07358 -2.71601 -1.00975 1.48383 0.80734 -1.10061 -1.69747 0.45794 2.12332 -2.00446 2.50584 0.10661 -1.61004 2.27392 -0.55056 1.90974 1.37353 -2.44936 0.51165 -1.89125 -1.42560 2.45469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.005063 0.001513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.063512e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.6868920387 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) -0.0216191834 0.000000 1.405473 0.000000 1.389400 2.318271 0.000000 1.424226 2.305389 2.294049 0.000000 1.490739 2.343393 2.333600 2.391240 0.000000 2.824440 1.807250 3.106024 3.347330 4.068544 0.000000 2.293748 3.422510 2.776626 2.808622 1.157092 5.069803 0.000000 4.551538 5.822106 4.737359 3.643175 4.586629 6.894242 3.887960 0.000000 3.125731 3.412738 1.982272 3.782236 4.252094 3.076669 4.735910 6.141689 0.000000 2.942943 3.041809 3.525951 1.962963 4.207570 3.031264 4.765084 4.770691 4.146802 0.000000 3.360965 4.603497 3.600124 3.566867 2.398667 6.178710 1.243589 3.328208 5.464234 5.501826 0.000000 3.910835 5.155014 3.848564 4.286922 2.974376 6.657808 1.880614 3.844819 5.554600 6.201865 0.964988 0.000000 3.430208 2.667098 3.470744 3.716790 4.806044 0.980968 5.715025 7.085428 2.963845 2.972947 6.740905 7.195630 0.000000 3.437773 2.982831 3.059551 3.854179 4.820630 1.618277 5.621200 6.959342 2.057396 3.377144 6.568549 6.902488 1.037173 0.000000 3.425048 4.764493 3.617138 3.259213 2.843209 6.203919 1.824601 2.336905 5.396542 5.075624 1.001557 1.609864 6.651813 6.471775 0.000000 3.385403 2.838972 3.584298 3.260019 4.825035 1.597548 5.647213 6.501409 3.339086 2.082040 6.593253 7.134122 1.031207 1.687020 6.371645 0.000000 3.720845 3.722800 2.788845 4.252813 4.976980 2.880966 5.563161 6.801239 0.969167 4.182930 6.344299 6.488387 2.501935 1.474284 6.238132 2.965260 0.000000 4.570451 4.538571 3.536202 5.187502 5.729108 3.627518 6.284107 7.587304 1.578246 5.129486 7.027970 7.069708 3.221923 2.198636 6.963922 3.792793 0.963308 0.000000 3.669642 4.990387 3.816899 2.923657 3.699001 6.120965 3.021354 0.962956 5.316031 4.304741 2.588235 3.130965 6.367208 6.206975 1.613063 5.876132 6.024224 6.808933 0.000000 3.093639 4.316771 3.380921 2.104479 3.433854 5.332159 3.054694 1.563620 4.827224 3.343725 3.012473 3.667384 5.542466 5.462728 2.181726 4.986063 5.441308 6.289011 0.966753 0.000000 3.573235 3.418325 3.973189 2.827830 4.945097 2.851299 5.582957 5.616133 4.146142 0.969998 6.363930 7.013399 2.516541 2.995087 5.955518 1.497701 3.956158 4.847836 5.161910 4.209962 0.000000 4.406841 4.181558 4.910529 3.532225 5.701742 3.583553 6.325269 6.053326 5.088120 1.576481 7.072111 7.776252 3.222848 3.812537 6.617910 2.207786 4.838567 5.694631 5.719212 4.756876 0.963371 0.000000 2.092260 2.463656 3.171266 2.841519 0.965001 4.270463 1.790175 5.134981 5.005225 4.501473 2.942718 3.592644 5.105802 5.288649 3.452794 5.126821 5.646396 6.410052 4.325316 4.027330 5.239111 5.902891 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:.2722,-.4555,.5534;-.7752,-.719,1.4527;.0356,-1.0062,-.7;.4325,.9538,.4241;1.5157,-1.067,1.1032;-2.5151,-.5224,1.0051;2.5175,-.9242,.5422;3.2753,2.3896,-1.3449;-1.5739,-1.3513,-1.8044;-1.1469,2.1195,.4244;3.5661,-.6743,-.0781;3.8685,-1.353,-.6938;-3.1341,-.0913,.378;-2.9847,-.5434,-.5434;3.4449,.1945,-.5614;-2.8256,.8915,.3293;-2.5198,-1.1401,-1.8089;-2.9873,-1.7696,-2.3684;2.8227,1.5634,-1.1452;1.9562,1.7753,-.7726;-2.1008,2.2007,.2683;-2.411,3.0395,.6264;1.5868,-1.0581,2.0655; 1.2158909 0.5176063 0.4813093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517755863 -783.901517756 1 7.815357959817e+02 -3.227350965992e+03 9.712483793993e+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 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= 2.73D+01 7.89D-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= 1.78D+00 1.56D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.48D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.04D-05 6.88D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.28D-08 2.11D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.72D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.07D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.387 -0.290 62.640 -1.756 0.642 58.554 74.984 -0.101 74.177 -2.687 1.355 71.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2757.400S Wed Jun 28 11:47:58 2023 -24.80320 -24.80094 -24.79469 -19.34768 -19.31799 -19.31217 -19.30157 -19.30056 -19.28516 -7.02158 -1.35840 -1.31622 -1.31099 -1.25405 -1.22360 -1.19384 -1.19089 -1.18640 -1.17142 -0.75554 -0.75157 -0.74985 -0.73967 -0.72581 -0.71594 -0.71349 -0.70087 -0.68435 -0.65994 -0.65619 -0.60955 -0.60070 -0.57687 -0.57024 -0.56538 -0.56185 -0.55113 -0.54630 -0.54300 -0.53329 -0.52491 -0.51360 -0.50400 -0.49868 -0.49272 -0.47893 -0.14465 -0.12294 -0.11101 -0.10595 -0.08094 -0.06880 -0.05074 -0.04025 -0.02691 -0.02001 -0.00488 -0.00189 0.00730 0.00964 0.01134 0.01554 0.02286 0.02806 0.03754 0.04272 0.04914 0.05259 0.06428 0.06733 0.07191 0.07837 0.08520 0.09141 0.09555 0.10276 0.11262 0.11766 0.12223 0.12923 0.13680 0.13995 0.14335 0.14770 0.16129 0.17130 0.17829 0.18432 0.18787 0.19563 0.20084 0.21594 0.22920 0.23884 0.25328 0.27592 0.27950 0.31635 0.32286 0.33664 0.34403 0.35835 0.36441 0.36624 0.36826 0.37213 0.39020 0.39834 0.40376 0.41097 0.42777 0.43641 0.44076 0.45343 0.46352 0.47815 0.48675 0.51588 0.53506 0.61718 0.74700 0.76886 0.77913 0.80002 0.80534 0.81047 0.82436 0.83113 0.84757 0.85767 0.86077 0.87633 0.88551 0.88802 0.89882 0.90683 0.92240 0.93163 0.95363 1.03755 1.04996 1.08327 1.09799 1.10484 1.11226 1.12989 1.15099 1.16890 1.18243 1.18465 1.20448 1.21446 1.21925 1.24190 1.25501 1.26554 1.27770 1.28186 1.28724 1.28941 1.30474 1.31754 1.32803 1.34791 1.35945 1.36937 1.38356 1.38915 1.41332 1.43290 1.45215 1.48362 1.50305 1.52630 1.56072 1.57004 1.59006 1.60793 1.65559 1.71193 1.72472 1.75672 1.79159 1.83185 1.85034 1.86263 1.86818 1.87099 1.87858 1.89113 1.95427 1.98809 2.01091 2.03609 2.06291 2.07167 2.08381 2.09832 2.12064 2.15697 2.17464 2.21841 2.23364 2.31215 2.32390 2.32496 2.39199 2.47702 2.50112 2.50592 2.52181 2.53847 2.58592 2.59280 2.68989 2.69698 2.93574 2.97579 2.97977 2.98107 2.98572 2.99026 3.00694 3.03614 3.07930 3.09063 3.11980 3.12703 3.13471 3.16039 3.18735 3.19757 3.31610 3.43216 3.48988 3.54726 3.56054 3.56604 3.62466 3.62886 3.64762 3.65545 3.66232 3.66844 3.67732 3.68346 3.69510 3.69995 3.71949 3.74073 3.74838 3.75662 3.77892 3.80608 3.83565 3.94174 4.08787 4.10522 4.23313 4.49802 4.52730 4.78294 4.79405 4.80040 4.83239 4.87772 4.93546 5.10102 5.13616 5.20491 5.20869 5.34545 5.46923 5.48708 5.49576 5.50220 5.51840 5.63664 5.77473 6.15735 6.16734 6.23339 6.26869 6.33294 6.37290 6.41300 6.47508 6.48098 14.38723 49.69472 49.70426 49.73193 49.73426 49.74199 49.76943 66.67789 66.69367 66.70057 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 0.964120 -0.402533 -0.397656 -0.426279 -0.742235 0.336487 0.585860 0.329177 0.336461 0.324459 -0.620120 0.320340 -0.456653 0.470442 0.448125 0.457470 -0.618243 0.344088 -0.614158 0.310936 -0.617353 0.338484 0.328779 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 0.964120 -0.402533 -0.397656 -0.426279 0.172404 0.148345 0.807748 0.062306 0.025955 0.045590 1.00000 2.63148495e-01 4.66098867e-01 -3.23237569e-01 6.73870971e+01 -2.89897536e-01 6.26402166e+01 -1.75594563e+00 6.41896837e-01 5.85540186e+01 -3.4403 -0.0003 0.0005 0.0009 4.2790 5.4313 20.0966 34.8657 49.0108 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 -783.9015178 3.695E-9 2.233E-5 0.1719994 0.191073 -783.7104447 -783.7095005 -783.7777736 9.718071,-0.3683034,-9.3497676,-4.5325579,-4.7078627,-4.355827 C01 [X(B1F3H13O6)] 0.3177375 -0.1733915 0.5098589 2.0268285 -0.0957656 -0.1248916 -0.144518 1.7956572 -0.0368269 -0.2122712 0.0150434 1.8323005 -1.1810954 0.0601001 -0.0838341 0.0409773 -0.4612497 -0.053687 -0.1285699 -0.0419421 -0.5799284 -0.5457554 0.0153533 0.0291215 0.0785596 -1.0089358 -0.2037602 0.0630796 -0.2272889 -0.5208442 -0.6790365 0.0339464 0.0352531 0.0158027 -0.6780964 0.3129529 0.0492518 0.3069018 -0.8786905 -1.5367445 0.1026329 0.0794705 0.0854023 -0.487531 -0.0309631 0.1121525 -0.0634161 -0.8429072 0.589937 -0.0898663 -0.0886038 -0.1164676 0.3305732 0.0789869 -0.1529159 0.0911847 0.4937161 1.814495 0.0007747 0.3955398 0.0591739 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7418,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; 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 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7419,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF37 gas 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 46 690.6868920387 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) -0.0216191834 0.000000 1.405473 0.000000 1.389400 2.318271 0.000000 1.424226 2.305389 2.294049 0.000000 1.490739 2.343393 2.333600 2.391240 0.000000 2.824440 1.807250 3.106024 3.347330 4.068544 0.000000 2.293748 3.422510 2.776626 2.808622 1.157092 5.069803 0.000000 4.551538 5.822106 4.737359 3.643175 4.586629 6.894242 3.887960 0.000000 3.125731 3.412738 1.982272 3.782236 4.252094 3.076669 4.735910 6.141689 0.000000 2.942943 3.041809 3.525951 1.962963 4.207570 3.031264 4.765084 4.770691 4.146802 0.000000 3.360965 4.603497 3.600124 3.566867 2.398667 6.178710 1.243589 3.328208 5.464234 5.501826 0.000000 3.910835 5.155014 3.848564 4.286922 2.974376 6.657808 1.880614 3.844819 5.554600 6.201865 0.964988 0.000000 3.430208 2.667098 3.470744 3.716790 4.806044 0.980968 5.715025 7.085428 2.963845 2.972947 6.740905 7.195630 0.000000 3.437773 2.982831 3.059551 3.854179 4.820630 1.618277 5.621200 6.959342 2.057396 3.377144 6.568549 6.902488 1.037173 0.000000 3.425048 4.764493 3.617138 3.259213 2.843209 6.203919 1.824601 2.336905 5.396542 5.075624 1.001557 1.609864 6.651813 6.471775 0.000000 3.385403 2.838972 3.584298 3.260019 4.825035 1.597548 5.647213 6.501409 3.339086 2.082040 6.593253 7.134122 1.031207 1.687020 6.371645 0.000000 3.720845 3.722800 2.788845 4.252813 4.976980 2.880966 5.563161 6.801239 0.969167 4.182930 6.344299 6.488387 2.501935 1.474284 6.238132 2.965260 0.000000 4.570451 4.538571 3.536202 5.187502 5.729108 3.627518 6.284107 7.587304 1.578246 5.129486 7.027970 7.069708 3.221923 2.198636 6.963922 3.792793 0.963308 0.000000 3.669642 4.990387 3.816899 2.923657 3.699001 6.120965 3.021354 0.962956 5.316031 4.304741 2.588235 3.130965 6.367208 6.206975 1.613063 5.876132 6.024224 6.808933 0.000000 3.093639 4.316771 3.380921 2.104479 3.433854 5.332159 3.054694 1.563620 4.827224 3.343725 3.012473 3.667384 5.542466 5.462728 2.181726 4.986063 5.441308 6.289011 0.966753 0.000000 3.573235 3.418325 3.973189 2.827830 4.945097 2.851299 5.582957 5.616133 4.146142 0.969998 6.363930 7.013399 2.516541 2.995087 5.955518 1.497701 3.956158 4.847836 5.161910 4.209962 0.000000 4.406841 4.181558 4.910529 3.532225 5.701742 3.583553 6.325269 6.053326 5.088120 1.576481 7.072111 7.776252 3.222848 3.812537 6.617910 2.207786 4.838567 5.694631 5.719212 4.756876 0.963371 0.000000 2.092260 2.463656 3.171266 2.841519 0.965001 4.270463 1.790175 5.134981 5.005225 4.501473 2.942718 3.592644 5.105802 5.288649 3.452794 5.126821 5.646396 6.410052 4.325316 4.027330 5.239111 5.902891 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:.2722,-.4555,.5534;-.7752,-.719,1.4527;.0356,-1.0062,-.7;.4325,.9538,.4241;1.5157,-1.067,1.1032;-2.5151,-.5224,1.0051;2.5175,-.9242,.5422;3.2753,2.3896,-1.3449;-1.5739,-1.3513,-1.8044;-1.1469,2.1195,.4244;3.5661,-.6743,-.0781;3.8685,-1.353,-.6938;-3.1341,-.0913,.378;-2.9847,-.5434,-.5434;3.4449,.1945,-.5614;-2.8256,.8915,.3293;-2.5198,-1.1401,-1.8089;-2.9873,-1.7696,-2.3684;2.8227,1.5634,-1.1452;1.9562,1.7753,-.7726;-2.1008,2.2007,.2683;-2.411,3.0395,.6264;1.5868,-1.0581,2.0655; 1.2158909 0.5176063 0.4813093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517755862 -783.901517756 1 7.815357967989e+02 -3.227350972015e+03 9.712483846048e+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. PT43.900S Wed Jun 28 11:48:04 2023 -24.80320 -24.80094 -24.79469 -19.34768 -19.31799 -19.31217 -19.30157 -19.30056 -19.28516 -7.02158 -1.35840 -1.31622 -1.31099 -1.25405 -1.22360 -1.19384 -1.19089 -1.18640 -1.17142 -0.75554 -0.75157 -0.74985 -0.73967 -0.72581 -0.71594 -0.71349 -0.70087 -0.68435 -0.65994 -0.65619 -0.60955 -0.60070 -0.57687 -0.57024 -0.56538 -0.56185 -0.55113 -0.54630 -0.54300 -0.53329 -0.52491 -0.51360 -0.50400 -0.49868 -0.49272 -0.47893 -0.14465 -0.12294 -0.11101 -0.10595 -0.08094 -0.06880 -0.05074 -0.04025 -0.02691 -0.02001 -0.00488 -0.00189 0.00730 0.00964 0.01134 0.01554 0.02286 0.02806 0.03754 0.04272 0.04914 0.05259 0.06428 0.06733 0.07191 0.07837 0.08520 0.09141 0.09555 0.10276 0.11262 0.11766 0.12223 0.12923 0.13680 0.13995 0.14335 0.14770 0.16129 0.17130 0.17829 0.18432 0.18787 0.19563 0.20084 0.21594 0.22920 0.23884 0.25328 0.27592 0.27950 0.31635 0.32286 0.33664 0.34403 0.35835 0.36441 0.36624 0.36826 0.37213 0.39020 0.39834 0.40376 0.41097 0.42777 0.43641 0.44076 0.45343 0.46352 0.47815 0.48675 0.51588 0.53506 0.61718 0.74700 0.76886 0.77913 0.80002 0.80534 0.81047 0.82436 0.83113 0.84757 0.85767 0.86077 0.87633 0.88551 0.88802 0.89882 0.90683 0.92240 0.93163 0.95363 1.03755 1.04996 1.08327 1.09799 1.10484 1.11226 1.12989 1.15099 1.16890 1.18243 1.18465 1.20448 1.21446 1.21925 1.24190 1.25501 1.26554 1.27770 1.28186 1.28724 1.28941 1.30474 1.31754 1.32803 1.34791 1.35945 1.36937 1.38356 1.38915 1.41332 1.43290 1.45215 1.48362 1.50305 1.52630 1.56072 1.57004 1.59006 1.60793 1.65559 1.71193 1.72472 1.75672 1.79159 1.83185 1.85034 1.86263 1.86818 1.87099 1.87858 1.89113 1.95427 1.98809 2.01092 2.03609 2.06291 2.07167 2.08381 2.09832 2.12064 2.15697 2.17464 2.21841 2.23364 2.31215 2.32390 2.32496 2.39199 2.47702 2.50112 2.50592 2.52181 2.53847 2.58592 2.59280 2.68989 2.69698 2.93574 2.97579 2.97977 2.98107 2.98572 2.99026 3.00694 3.03614 3.07930 3.09063 3.11980 3.12703 3.13471 3.16039 3.18735 3.19757 3.31610 3.43216 3.48988 3.54726 3.56054 3.56604 3.62466 3.62886 3.64762 3.65545 3.66232 3.66844 3.67732 3.68346 3.69510 3.69995 3.71949 3.74073 3.74838 3.75662 3.77892 3.80608 3.83565 3.94174 4.08787 4.10522 4.23313 4.49802 4.52730 4.78294 4.79405 4.80040 4.83239 4.87772 4.93546 5.10102 5.13616 5.20491 5.20869 5.34545 5.46923 5.48708 5.49576 5.50220 5.51840 5.63664 5.77473 6.15735 6.16734 6.23339 6.26869 6.33294 6.37290 6.41300 6.47508 6.48098 14.38723 49.69472 49.70426 49.73193 49.73426 49.74199 49.76943 66.67789 66.69367 66.70057 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 0.964121 -0.402533 -0.397657 -0.426279 -0.742236 0.336487 0.585860 0.329177 0.336461 0.324459 -0.620120 0.320340 -0.456652 0.470442 0.448125 0.457470 -0.618243 0.344088 -0.614158 0.310936 -0.617354 0.338484 0.328780 1.00000 0.6689 1.1847 -0.8216 1.5893 -16.2969 -33.1470 -47.3480 0.4839 -0.0063 5.8610 15.9671 -0.8830 -15.0841 0.4839 -0.0063 5.8610 30.9812 49.6875 -1.0089 -4.5493 -4.1762 -40.5800 -4.5288 -19.8038 -12.3288 -34.7561 -1358.4422 -346.8972 -325.8551 13.1043 -70.2975 -7.2904 38.1445 66.8581 30.5174 -154.1308 -257.5117 -101.4435 53.2107 -32.7825 40.1171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF37 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015178 RMSD=3.707e-09 Dipole=0.3177371,-0.1733928,0.509859 Quadrupole=9.7180727,-0.3683021,-9.3497706,-4.5325585,-4.7078601,-4.3558253 PG=C01 [X(B1F3H13O6)] 0 0.0912650403 -0.1858164269 -0.8143300133 0 -1.1631587758 -0.3269837694 -1.4322673803 0 0.2952899392 1.1020008839 -0.3344002106 0 0.1857743059 -1.109471774 0.2656463948 0 1.1410654519 -0.4746639542 -1.8325586876 0 -2.6864693588 0.3127303213 -0.6998454666 0 2.2553600704 -0.4664483186 -1.5208839023 0 3.3313942995 -1.6740734214 2.0146538644 0 -0.8626085827 2.5211216653 0.4237353381 0 -1.3919838624 -1.4807224027 1.3729294467 0 3.4248906371 -0.5044180541 -1.0998493837 0 3.9502196346 0.2946083826 -1.2294148532 0 -3.1078453321 0.6079750878 0.1353614741 0 -2.648145303 1.4992760739 0.399909751 0 3.400278049 -0.7418499319 -0.1271533374 0 -2.8683883964 -0.1176339646 0.8278497094 0 -1.7723231386 2.6361366685 0.7375426043 0 -1.9977384957 3.5726941587 0.7344388035 0 2.8974810868 -1.118674962 1.3585015198 0 1.9455425544 -1.2801105293 1.407105299 0 -2.2531423718 -1.1720617775 1.6954679225 0 -2.7166920896 -1.9051380079 2.1147586738 0 0.9083546342 -1.1492532433 -2.4821751286 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 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7419,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF37 gas 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 46 690.6868920387 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) -0.0216191834 0.000000 1.405473 0.000000 1.389400 2.318271 0.000000 1.424226 2.305389 2.294049 0.000000 1.490739 2.343393 2.333600 2.391240 0.000000 2.824440 1.807250 3.106024 3.347330 4.068544 0.000000 2.293748 3.422510 2.776626 2.808622 1.157092 5.069803 0.000000 4.551538 5.822106 4.737359 3.643175 4.586629 6.894242 3.887960 0.000000 3.125731 3.412738 1.982272 3.782236 4.252094 3.076669 4.735910 6.141689 0.000000 2.942943 3.041809 3.525951 1.962963 4.207570 3.031264 4.765084 4.770691 4.146802 0.000000 3.360965 4.603497 3.600124 3.566867 2.398667 6.178710 1.243589 3.328208 5.464234 5.501826 0.000000 3.910835 5.155014 3.848564 4.286922 2.974376 6.657808 1.880614 3.844819 5.554600 6.201865 0.964988 0.000000 3.430208 2.667098 3.470744 3.716790 4.806044 0.980968 5.715025 7.085428 2.963845 2.972947 6.740905 7.195630 0.000000 3.437773 2.982831 3.059551 3.854179 4.820630 1.618277 5.621200 6.959342 2.057396 3.377144 6.568549 6.902488 1.037173 0.000000 3.425048 4.764493 3.617138 3.259213 2.843209 6.203919 1.824601 2.336905 5.396542 5.075624 1.001557 1.609864 6.651813 6.471775 0.000000 3.385403 2.838972 3.584298 3.260019 4.825035 1.597548 5.647213 6.501409 3.339086 2.082040 6.593253 7.134122 1.031207 1.687020 6.371645 0.000000 3.720845 3.722800 2.788845 4.252813 4.976980 2.880966 5.563161 6.801239 0.969167 4.182930 6.344299 6.488387 2.501935 1.474284 6.238132 2.965260 0.000000 4.570451 4.538571 3.536202 5.187502 5.729108 3.627518 6.284107 7.587304 1.578246 5.129486 7.027970 7.069708 3.221923 2.198636 6.963922 3.792793 0.963308 0.000000 3.669642 4.990387 3.816899 2.923657 3.699001 6.120965 3.021354 0.962956 5.316031 4.304741 2.588235 3.130965 6.367208 6.206975 1.613063 5.876132 6.024224 6.808933 0.000000 3.093639 4.316771 3.380921 2.104479 3.433854 5.332159 3.054694 1.563620 4.827224 3.343725 3.012473 3.667384 5.542466 5.462728 2.181726 4.986063 5.441308 6.289011 0.966753 0.000000 3.573235 3.418325 3.973189 2.827830 4.945097 2.851299 5.582957 5.616133 4.146142 0.969998 6.363930 7.013399 2.516541 2.995087 5.955518 1.497701 3.956158 4.847836 5.161910 4.209962 0.000000 4.406841 4.181558 4.910529 3.532225 5.701742 3.583553 6.325269 6.053326 5.088120 1.576481 7.072111 7.776252 3.222848 3.812537 6.617910 2.207786 4.838567 5.694631 5.719212 4.756876 0.963371 0.000000 2.092260 2.463656 3.171266 2.841519 0.965001 4.270463 1.790175 5.134981 5.005225 4.501473 2.942718 3.592644 5.105802 5.288649 3.452794 5.126821 5.646396 6.410052 4.325316 4.027330 5.239111 5.902891 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:.2722,-.4555,.5534;-.7752,-.719,1.4527;.0356,-1.0062,-.7;.4325,.9538,.4241;1.5157,-1.067,1.1032;-2.5151,-.5224,1.0051;2.5175,-.9242,.5422;3.2753,2.3896,-1.3449;-1.5739,-1.3513,-1.8044;-1.1469,2.1195,.4244;3.5661,-.6743,-.0781;3.8685,-1.353,-.6938;-3.1341,-.0913,.378;-2.9847,-.5434,-.5434;3.4449,.1945,-.5614;-2.8256,.8915,.3293;-2.5198,-1.1401,-1.8089;-2.9873,-1.7696,-2.3684;2.8227,1.5634,-1.1452;1.9562,1.7753,-.7726;-2.1008,2.2007,.2683;-2.411,3.0395,.6264;1.5868,-1.0581,2.0655; 1.2158909 0.5176063 0.4813093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517755862 -783.901517756 1 7.815357967989e+02 -3.227350972015e+03 9.712483846048e+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. PT989.300S Wed Jun 28 11:50:26 2023 -24.80320 -24.80094 -24.79469 -19.34768 -19.31799 -19.31217 -19.30157 -19.30056 -19.28516 -7.02158 -1.35840 -1.31622 -1.31099 -1.25405 -1.22360 -1.19384 -1.19089 -1.18640 -1.17142 -0.75554 -0.75157 -0.74985 -0.73967 -0.72581 -0.71594 -0.71349 -0.70087 -0.68435 -0.65994 -0.65619 -0.60955 -0.60070 -0.57687 -0.57024 -0.56538 -0.56185 -0.55113 -0.54630 -0.54300 -0.53329 -0.52491 -0.51360 -0.50400 -0.49868 -0.49272 -0.47893 -0.14465 -0.12294 -0.11101 -0.10595 -0.08094 -0.06880 -0.05074 -0.04025 -0.02691 -0.02001 -0.00488 -0.00189 0.00730 0.00964 0.01134 0.01554 0.02286 0.02806 0.03754 0.04272 0.04914 0.05259 0.06428 0.06733 0.07191 0.07837 0.08520 0.09141 0.09555 0.10276 0.11262 0.11766 0.12223 0.12923 0.13680 0.13995 0.14335 0.14770 0.16129 0.17130 0.17829 0.18432 0.18787 0.19563 0.20084 0.21594 0.22920 0.23884 0.25328 0.27592 0.27950 0.31635 0.32286 0.33664 0.34403 0.35835 0.36441 0.36624 0.36826 0.37213 0.39020 0.39834 0.40376 0.41097 0.42777 0.43641 0.44076 0.45343 0.46352 0.47815 0.48675 0.51588 0.53506 0.61718 0.74700 0.76886 0.77913 0.80002 0.80534 0.81047 0.82436 0.83113 0.84757 0.85767 0.86077 0.87633 0.88551 0.88802 0.89882 0.90683 0.92240 0.93163 0.95363 1.03755 1.04996 1.08327 1.09799 1.10484 1.11226 1.12989 1.15099 1.16890 1.18243 1.18465 1.20448 1.21446 1.21925 1.24190 1.25501 1.26554 1.27770 1.28186 1.28724 1.28941 1.30474 1.31754 1.32803 1.34791 1.35945 1.36937 1.38356 1.38915 1.41332 1.43290 1.45215 1.48362 1.50305 1.52630 1.56072 1.57004 1.59006 1.60793 1.65559 1.71193 1.72472 1.75672 1.79159 1.83185 1.85034 1.86263 1.86818 1.87099 1.87858 1.89113 1.95427 1.98809 2.01092 2.03609 2.06291 2.07167 2.08381 2.09832 2.12064 2.15697 2.17464 2.21841 2.23364 2.31215 2.32390 2.32496 2.39199 2.47702 2.50112 2.50592 2.52181 2.53847 2.58592 2.59280 2.68989 2.69698 2.93574 2.97579 2.97977 2.98107 2.98572 2.99026 3.00694 3.03614 3.07930 3.09063 3.11980 3.12703 3.13471 3.16039 3.18735 3.19757 3.31610 3.43216 3.48988 3.54726 3.56054 3.56604 3.62466 3.62886 3.64762 3.65545 3.66232 3.66844 3.67732 3.68346 3.69510 3.69995 3.71949 3.74073 3.74838 3.75662 3.77892 3.80608 3.83565 3.94174 4.08787 4.10522 4.23313 4.49802 4.52730 4.78294 4.79405 4.80040 4.83239 4.87772 4.93546 5.10102 5.13616 5.20491 5.20869 5.34545 5.46923 5.48708 5.49576 5.50220 5.51840 5.63664 5.77473 6.15735 6.16734 6.23339 6.26869 6.33294 6.37290 6.41300 6.47508 6.48098 14.38723 49.69472 49.70426 49.73193 49.73426 49.74199 49.76943 66.67789 66.69367 66.70057 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 0.964121 -0.402533 -0.397657 -0.426279 -0.742236 0.336487 0.585860 0.329177 0.336461 0.324459 -0.620120 0.320340 -0.456652 0.470442 0.448125 0.457470 -0.618243 0.344088 -0.614158 0.310936 -0.617354 0.338484 0.328780 1.00000 0.6689 1.1847 -0.8216 1.5893 -16.2969 -33.1470 -47.3480 0.4839 -0.0063 5.8610 15.9671 -0.8830 -15.0841 0.4839 -0.0063 5.8610 30.9812 49.6875 -1.0089 -4.5493 -4.1762 -40.5800 -4.5288 -19.8038 -12.3288 -34.7561 -1358.4422 -346.8972 -325.8551 13.1043 -70.2975 -7.2904 38.1445 66.8581 30.5174 -154.1308 -257.5117 -101.4435 53.2107 -32.7825 40.1171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF37 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015178 RMSD=3.707e-09 Dipole=0.3177371,-0.1733928,0.509859 Quadrupole=9.7180727,-0.3683021,-9.3497706,-4.5325585,-4.7078601,-4.3558253 PG=C01 [X(B1F3H13O6)] 0 0.0912650403 -0.1858164269 -0.8143300133 0 -1.1631587758 -0.3269837694 -1.4322673803 0 0.2952899392 1.1020008839 -0.3344002106 0 0.1857743059 -1.109471774 0.2656463948 0 1.1410654519 -0.4746639542 -1.8325586876 0 -2.6864693588 0.3127303213 -0.6998454666 0 2.2553600704 -0.4664483186 -1.5208839023 0 3.3313942995 -1.6740734214 2.0146538644 0 -0.8626085827 2.5211216653 0.4237353381 0 -1.3919838624 -1.4807224027 1.3729294467 0 3.4248906371 -0.5044180541 -1.0998493837 0 3.9502196346 0.2946083826 -1.2294148532 0 -3.1078453321 0.6079750878 0.1353614741 0 -2.648145303 1.4992760739 0.399909751 0 3.400278049 -0.7418499319 -0.1271533374 0 -2.8683883964 -0.1176339646 0.8278497094 0 -1.7723231386 2.6361366685 0.7375426043 0 -1.9977384957 3.5726941587 0.7344388035 0 2.8974810868 -1.118674962 1.3585015198 0 1.9455425544 -1.2801105293 1.407105299 0 -2.2531423718 -1.1720617775 1.6954679225 0 -2.7166920896 -1.9051380079 2.1147586738 0 0.9083546342 -1.1492532433 -2.4821751286 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 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:.0913,-.1858,-.8143;-1.1632,-.327,-1.4323;.2953,1.102,-.3344;.1858,-1.1095,.2656;1.1411,-.4747,-1.8326;-2.6865,.3127,-.6998;2.2554,-.4664,-1.5209;3.3314,-1.6741,2.0147;-.8626,2.5211,.4237;-1.392,-1.4807,1.3729;3.4249,-.5044,-1.0998;3.9502,.2946,-1.2294;-3.1078,.608,.1354;-2.6481,1.4993,.3999;3.4003,-.7419,-.1272;-2.8684,-.1176,.8278;-1.7723,2.6361,.7375;-1.9977,3.5727,.7344;2.8975,-1.1187,1.3585;1.9455,-1.2801,1.4071;-2.2531,-1.1721,1.6955;-2.7167,-1.9051,2.1148;.9084,-1.1493,-2.4822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF37 gas 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 46 690.6868920387 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) -0.0216191834 0.000000 1.405473 0.000000 1.389400 2.318271 0.000000 1.424226 2.305389 2.294049 0.000000 1.490739 2.343393 2.333600 2.391240 0.000000 2.824440 1.807250 3.106024 3.347330 4.068544 0.000000 2.293748 3.422510 2.776626 2.808622 1.157092 5.069803 0.000000 4.551538 5.822106 4.737359 3.643175 4.586629 6.894242 3.887960 0.000000 3.125731 3.412738 1.982272 3.782236 4.252094 3.076669 4.735910 6.141689 0.000000 2.942943 3.041809 3.525951 1.962963 4.207570 3.031264 4.765084 4.770691 4.146802 0.000000 3.360965 4.603497 3.600124 3.566867 2.398667 6.178710 1.243589 3.328208 5.464234 5.501826 0.000000 3.910835 5.155014 3.848564 4.286922 2.974376 6.657808 1.880614 3.844819 5.554600 6.201865 0.964988 0.000000 3.430208 2.667098 3.470744 3.716790 4.806044 0.980968 5.715025 7.085428 2.963845 2.972947 6.740905 7.195630 0.000000 3.437773 2.982831 3.059551 3.854179 4.820630 1.618277 5.621200 6.959342 2.057396 3.377144 6.568549 6.902488 1.037173 0.000000 3.425048 4.764493 3.617138 3.259213 2.843209 6.203919 1.824601 2.336905 5.396542 5.075624 1.001557 1.609864 6.651813 6.471775 0.000000 3.385403 2.838972 3.584298 3.260019 4.825035 1.597548 5.647213 6.501409 3.339086 2.082040 6.593253 7.134122 1.031207 1.687020 6.371645 0.000000 3.720845 3.722800 2.788845 4.252813 4.976980 2.880966 5.563161 6.801239 0.969167 4.182930 6.344299 6.488387 2.501935 1.474284 6.238132 2.965260 0.000000 4.570451 4.538571 3.536202 5.187502 5.729108 3.627518 6.284107 7.587304 1.578246 5.129486 7.027970 7.069708 3.221923 2.198636 6.963922 3.792793 0.963308 0.000000 3.669642 4.990387 3.816899 2.923657 3.699001 6.120965 3.021354 0.962956 5.316031 4.304741 2.588235 3.130965 6.367208 6.206975 1.613063 5.876132 6.024224 6.808933 0.000000 3.093639 4.316771 3.380921 2.104479 3.433854 5.332159 3.054694 1.563620 4.827224 3.343725 3.012473 3.667384 5.542466 5.462728 2.181726 4.986063 5.441308 6.289011 0.966753 0.000000 3.573235 3.418325 3.973189 2.827830 4.945097 2.851299 5.582957 5.616133 4.146142 0.969998 6.363930 7.013399 2.516541 2.995087 5.955518 1.497701 3.956158 4.847836 5.161910 4.209962 0.000000 4.406841 4.181558 4.910529 3.532225 5.701742 3.583553 6.325269 6.053326 5.088120 1.576481 7.072111 7.776252 3.222848 3.812537 6.617910 2.207786 4.838567 5.694631 5.719212 4.756876 0.963371 0.000000 2.092260 2.463656 3.171266 2.841519 0.965001 4.270463 1.790175 5.134981 5.005225 4.501473 2.942718 3.592644 5.105802 5.288649 3.452794 5.126821 5.646396 6.410052 4.325316 4.027330 5.239111 5.902891 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:.2722,-.4555,.5534;-.7752,-.719,1.4527;.0356,-1.0062,-.7;.4325,.9538,.4241;1.5157,-1.067,1.1032;-2.5151,-.5224,1.0051;2.5175,-.9242,.5422;3.2753,2.3896,-1.3449;-1.5739,-1.3513,-1.8044;-1.1469,2.1195,.4244;3.5661,-.6743,-.0781;3.8685,-1.353,-.6938;-3.1341,-.0913,.378;-2.9847,-.5434,-.5434;3.4449,.1945,-.5614;-2.8256,.8915,.3293;-2.5198,-1.1401,-1.8089;-2.9873,-1.7696,-2.3684;2.8227,1.5634,-1.1452;1.9562,1.7753,-.7726;-2.1008,2.2007,.2683;-2.411,3.0395,.6264;1.5868,-1.0581,2.0655; 1.2158909 0.5176063 0.4813093 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= 4.71D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906872960586 -783.925069346817 -0.018196386231 -783.943421766265 -0.018352419449 -783.943620286759 -0.000198520494 -783.943631585054 -0.000011298295 -783.943632572202 -0.000000987148 -783.943632621026 -0.000000048824 -783.943632630051 -0.000000009025 -783.943632630098 -0.000000000047 -783.943632630 9 7.814135204682e+02 -3.227514541324e+03 9.714921153707e+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. PT913.500S Wed Jun 28 11:52:21 2023 -24.80009 -24.79779 -24.79175 -19.34652 -19.31564 -19.31165 -19.30054 -19.29963 -19.28444 -7.01005 -1.35331 -1.31190 -1.30679 -1.25180 -1.22132 -1.19152 -1.18891 -1.18440 -1.16963 -0.75227 -0.74835 -0.74767 -0.73710 -0.72406 -0.71368 -0.71124 -0.69856 -0.68063 -0.65593 -0.65228 -0.60830 -0.59927 -0.57461 -0.56794 -0.56409 -0.56058 -0.54940 -0.54602 -0.54123 -0.53228 -0.52324 -0.51337 -0.50330 -0.49872 -0.49262 -0.47918 -0.14425 -0.12269 -0.11134 -0.10608 -0.08178 -0.06938 -0.05176 -0.04086 -0.02876 -0.02177 -0.00795 -0.00365 0.00526 0.00876 0.01073 0.01462 0.02031 0.02555 0.03528 0.04123 0.04565 0.04956 0.06002 0.06294 0.06571 0.07238 0.07913 0.08848 0.09293 0.09861 0.10559 0.10663 0.11820 0.12117 0.12906 0.13438 0.13776 0.14325 0.15053 0.16508 0.17372 0.17515 0.17826 0.18665 0.19540 0.20559 0.21385 0.22654 0.23779 0.25090 0.25746 0.27288 0.28036 0.29744 0.30981 0.31943 0.33617 0.34139 0.34544 0.34811 0.35548 0.36456 0.37130 0.37834 0.38315 0.38944 0.40137 0.40658 0.41366 0.41527 0.42330 0.43392 0.44339 0.46585 0.47646 0.50310 0.51175 0.52056 0.53830 0.54814 0.55163 0.55938 0.57171 0.57614 0.58620 0.60256 0.60980 0.61603 0.64842 0.65271 0.66728 0.67925 0.68437 0.70440 0.70983 0.71671 0.72146 0.72788 0.74156 0.74803 0.76772 0.77302 0.80047 0.81043 0.81801 0.83031 0.84052 0.86038 0.86243 0.87477 0.87896 0.88211 0.90223 0.91054 0.92097 0.93372 0.93888 0.94721 0.95768 0.96426 0.97193 0.98330 0.98547 1.00162 1.00749 1.01981 1.02122 1.02729 1.04073 1.05164 1.05655 1.06567 1.07505 1.07964 1.09004 1.10334 1.11030 1.12663 1.14284 1.15238 1.15623 1.17328 1.17884 1.18956 1.19426 1.19939 1.20933 1.22325 1.22769 1.23620 1.25095 1.26357 1.27039 1.28878 1.29873 1.31212 1.32556 1.33782 1.34438 1.35185 1.37406 1.37649 1.38765 1.40374 1.40533 1.41566 1.43141 1.43826 1.45490 1.47220 1.48117 1.49483 1.50627 1.50951 1.52853 1.54498 1.55500 1.57369 1.58559 1.60310 1.61206 1.62390 1.64876 1.65473 1.67720 1.70180 1.74768 1.79008 1.80571 1.83647 1.85691 1.86357 1.91311 1.93858 1.99021 2.00096 2.02790 2.05335 2.06906 2.08896 2.12096 2.13018 2.16236 2.17962 2.33068 2.42248 2.47392 2.49859 2.54990 2.55809 2.56965 2.59295 2.60802 2.62866 2.64347 2.65016 2.66546 2.68141 2.70966 2.75843 2.79576 2.80827 2.81500 2.85682 2.96364 2.98195 2.99063 3.00555 3.02079 3.04238 3.05479 3.09613 3.10963 3.12958 3.14855 3.17615 3.17823 3.18638 3.19785 3.20497 3.22045 3.24982 3.25028 3.25674 3.26231 3.27715 3.28491 3.29688 3.30991 3.32252 3.34551 3.34851 3.36694 3.37616 3.41893 3.44719 3.61099 3.61909 3.63035 3.63878 3.64354 3.72022 3.80455 3.81178 3.81877 3.82486 3.84763 3.90500 3.91473 3.92120 3.93153 3.95106 3.96313 3.98228 3.98878 4.08337 4.10026 4.14664 4.15681 4.16517 4.18601 4.19329 4.21021 4.32151 4.40150 4.45052 4.45597 4.48612 4.49064 4.50608 4.52163 4.54975 4.55935 4.56740 4.57587 4.59594 4.61401 4.62312 4.62818 4.64424 4.67666 4.69075 4.71091 4.74467 4.77862 4.79326 4.83541 4.84208 4.84760 4.86685 4.88937 4.90214 4.91687 4.92748 4.94778 4.95492 4.96579 4.98116 5.01059 5.02492 5.03471 5.04843 5.05930 5.05978 5.07688 5.09435 5.11290 5.11844 5.12194 5.13613 5.15520 5.15884 5.17331 5.21419 5.22332 5.24330 5.27880 5.28440 5.28972 5.30545 5.31455 5.32377 5.35048 5.35230 5.37176 5.38594 5.44261 5.44936 5.45425 5.46116 5.47532 5.53863 5.55631 5.59889 5.60411 5.61900 5.64780 5.65762 5.66744 5.67281 5.71553 5.77700 6.00218 6.28542 6.29200 6.33471 6.38338 6.44470 6.45376 6.49644 6.50194 6.50694 6.51243 6.52284 6.53475 6.54996 6.56702 6.58680 6.61262 6.63360 6.65932 6.72296 6.73418 6.74073 6.78608 6.79697 6.84995 6.86822 6.87183 6.88162 6.89024 6.89930 6.92044 6.94309 6.95736 6.99870 7.03438 7.07635 7.20397 7.21685 7.25921 7.32227 7.32540 7.54333 7.90167 7.91732 14.19209 14.20040 14.20127 14.20811 14.21377 14.21847 14.22521 14.24939 14.25774 14.25989 14.26574 14.28184 14.28415 14.29227 14.31324 14.33191 14.33651 14.43007 14.52929 14.53791 14.54033 14.54363 14.62417 14.66325 14.78617 14.80159 14.82189 14.89529 14.90597 14.92941 15.86131 19.20045 19.20807 19.21350 19.21802 19.24274 19.25968 19.26339 19.27689 19.36034 19.37385 19.39714 19.40916 19.46072 19.48424 19.50006 49.80365 49.83146 49.85766 49.87246 49.88932 49.98487 66.83430 66.92244 66.93943 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 1.180900 -0.378607 -0.401372 -0.482257 -0.905370 0.325425 0.666527 0.267822 0.344890 0.328910 -0.641415 0.259334 -0.548254 0.545553 0.479509 0.532319 -0.584619 0.281453 -0.562236 0.318324 -0.580308 0.277208 0.276263 1.00000 0.6129 1.1445 -0.8625 1.5586 -15.0915 -33.4119 -46.9541 0.1702 0.1067 5.4780 16.7277 -1.5927 -15.1350 0.1702 0.1067 5.4780 29.6009 48.4081 -1.1280 -4.6920 -3.9559 -40.2745 -4.5170 -19.4865 -12.0725 -34.0609 -1330.8578 -351.0068 -324.4821 10.8985 -67.6674 -9.4269 36.7126 65.7934 28.8766 -155.4778 -254.6855 -102.1891 50.9450 -32.1945 39.8824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF37 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9436326 RMSD=8.132e-09 Dipole=0.3029655,-0.1456878,0.5128529 Quadrupole=10.1886389,-0.9122933,-9.2763456,-4.6846037,-4.9394349,-4.0330079 PG=C01 [X(B1F3H13O6)] 0 0.0912650403 -0.1858164269 -0.8143300133 0 -1.1631587758 -0.3269837694 -1.4322673803 0 0.2952899392 1.1020008839 -0.3344002106 0 0.1857743059 -1.109471774 0.2656463948 0 1.1410654519 -0.4746639542 -1.8325586876 0 -2.6864693588 0.3127303213 -0.6998454666 0 2.2553600704 -0.4664483186 -1.5208839023 0 3.3313942995 -1.6740734214 2.0146538644 0 -0.8626085827 2.5211216653 0.4237353381 0 -1.3919838624 -1.4807224027 1.3729294467 0 3.4248906371 -0.5044180541 -1.0998493837 0 3.9502196346 0.2946083826 -1.2294148532 0 -3.1078453321 0.6079750878 0.1353614741 0 -2.648145303 1.4992760739 0.399909751 0 3.400278049 -0.7418499319 -0.1271533374 0 -2.8683883964 -0.1176339646 0.8278497094 0 -1.7723231386 2.6361366685 0.7375426043 0 -1.9977384957 3.5726941587 0.7344388035 0 2.8974810868 -1.118674962 1.3585015198 0 1.9455425544 -1.2801105293 1.407105299 0 -2.2531423718 -1.1720617775 1.6954679225 0 -2.7166920896 -1.9051380079 2.1147586738 0 0.9083546342 -1.1492532433 -2.4821751286