Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF61 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:.0319,-.697,.4679;-.4981,-.5835,1.7304;-.7723,-1.469,-.3536;.2302,.5708,-.119;1.4131,-1.2971,.5734;-1.0987,1.5804,.0078;2.0562,-1.3565,-.3363;5.118,.6573,-2.1239;-2.9763,2.1097,3.1779;-3.8267,.1001,-1.6406;2.8229,-1.411,-1.3649;2.3912,-1.7072,-2.1723;-2.0264,1.8722,.182;-2.1502,1.9055,1.2094;3.341,-.5832,-1.5747;-2.6421,1.1511,-.236;-2.1865,1.8826,2.6788;-1.8023,1.0929,3.0737;4.1694,.726,-1.988;4.012,1.5754,-1.5692;-3.3948,.0149,-.7856;-2.8612,-.7892,-.8065;1.4785,-2.0858,1.1255; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141274/Gau-37610.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141274/" 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/ CONF61 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 4 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 1.3739 1.3848 1.411 1.5097 1.6737 1.1156 0.9649 0.988 1.2841 0.9607 0.9615 0.9617 0.9623 0.9989 1.0353 1.0363 1.47 1.6034 1.4695 0.963 0.9601 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.5404 111.2365 108.7553 109.6216 110.5567 104.9307 113.5076 119.4449 115.2715 112.5771 159.561 114.6696 116.2817 108.1532 107.2616 106.3289 110.586 122.3794 107.9721 114.3861 119.2216 106.6762 121.6823 119.6118 107.6252 111.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 4 1 10 1 4 1 -1 -1 -1 -1 -2 -2 -2 -2 181.2533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4314 181.2703 173.3628 178.9718 177.4123 182.6281 179.3506 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -48.1573 75.6727 -165.585 -172.738 48.3212 64.4794 -74.4614 -53.631 167.4282 -11.5992 -44.1766 83.5899 96.496 -135.7375 74.6013 -43.7389 128.3146 -9.7523 -101.2892 120.6439 -178.9191 -45.0403 -64.8595 69.0193 -102.0122 23.9186 143.8615 -90.2077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 662.6024988550 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= 1.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 46 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00057 0.00113 0.00168 0.00229 0.00249 0.00296 0.00470 0.00624 0.00811 0.01202 0.01364 0.01800 0.01955 0.02180 0.02675 0.03132 0.03399 0.03891 0.04238 0.04585 0.04911 0.05208 0.06014 0.06956 0.08133 0.08635 0.10893 0.11138 0.11381 0.12542 0.13327 0.13755 0.14542 0.14765 0.15517 0.15884 0.16095 0.16133 0.16468 0.16616 0.17662 0.20684 0.24306 0.25684 0.29862 0.37315 0.39947 0.42550 0.44597 0.46416 0.48200 0.48787 0.49784 0.54493 0.54573 0.54891 0.55070 0.55146 0.55347 0.55420 0.58120 0.89461 -3.74865162e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62922 2.64253 2.65365 2.86433 3.33288 2.03510 1.82485 1.85964 2.57176 1.82063 1.81926 1.81979 1.81948 1.87096 1.94864 1.95015 2.81589 3.14500 2.82029 1.82850 1.82002 1.83455 1.95236 1.94350 1.86866 1.91349 1.90198 1.88159 2.05171 2.08279 1.98982 1.95910 2.61009 2.08929 2.12636 1.90603 1.85414 1.85184 1.90603 2.28318 1.91599 1.99133 2.17471 1.86829 2.23778 2.22505 1.90864 1.97736 3.17945 2.94725 3.17600 2.95894 3.16045 3.10062 3.11176 3.10204 -0.92117 1.24884 -2.96608 2.70135 0.31842 0.58666 -1.79627 -1.48896 2.41129 -0.05812 -0.49828 2.01897 1.89667 -1.86926 1.13419 -0.89298 2.01668 -1.03725 -1.68464 1.54462 2.80466 -0.83504 -1.54059 1.10290 -2.04539 0.42024 2.29854 -1.51901 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00019 -0.00011 0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00007 0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00017 0.00008 0.00002 0.00003 -0.00002 -0.00008 -0.00002 0.00008 -0.00001 0.00012 0.00005 -0.00001 -0.00001 -0.00011 -0.00002 0.00006 -0.00003 -0.00006 -0.00018 -0.00002 -0.00000 0.00013 -0.00018 0.00002 -0.00003 0.00003 -0.00005 -0.00052 -0.00045 -0.00053 -0.00047 -0.00050 -0.00043 -0.00004 0.00024 0.00046 0.00018 0.00040 -0.00007 -0.00000 -0.00076 -0.00119 -0.00055 -0.00099 -0.00010 0.00031 -0.00023 0.00018 0.00002 -0.00012 0.00009 -0.00005 -0.00001 -0.00002 0.00004 0.00002 -0.00023 -0.00006 0.00001 0.00001 0.00015 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00005 0.00008 0.00012 -0.00013 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 -0.00015 0.00009 -0.00007 -0.00003 0.00027 0.00008 0.00010 0.00003 -0.00005 0.00008 -0.00004 0.00017 0.00000 0.00005 0.00006 0.00002 -0.00005 -0.00019 0.00002 -0.00011 0.00000 -0.00010 -0.00010 0.00005 -0.00000 -0.00003 0.00017 0.00007 -0.00006 -0.00004 -0.00002 0.00016 0.00019 0.00012 0.00015 0.00012 0.00015 -0.00019 0.00005 0.00044 -0.00000 0.00039 0.00025 0.00029 0.00035 -0.00020 0.00062 0.00007 -0.00056 0.00005 -0.00053 0.00008 0.00044 -0.00009 0.00047 -0.00006 -0.00005 0.00000 0.00004 0.00013 -0.00024 -0.00007 0.00000 0.00001 0.00016 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00006 0.00006 0.00027 0.00002 -0.00010 0.00001 0.00001 0.00001 0.00007 -0.00000 -0.00002 -0.00000 -0.00004 -0.00001 -0.00021 0.00005 -0.00007 -0.00004 0.00044 0.00016 0.00012 0.00005 -0.00007 -0.00001 -0.00006 0.00024 -0.00001 0.00017 0.00012 0.00000 -0.00006 -0.00029 -0.00001 -0.00005 -0.00002 -0.00017 -0.00028 0.00003 -0.00001 0.00011 -0.00000 0.00009 -0.00010 -0.00002 -0.00007 -0.00036 -0.00026 -0.00041 -0.00031 -0.00038 -0.00028 -0.00023 0.00029 0.00090 0.00018 0.00079 0.00018 0.00028 -0.00041 -0.00139 0.00007 -0.00092 -0.00065 0.00037 -0.00076 0.00026 0.00046 -0.00020 0.00056 -0.00011 2.62917 2.64253 2.65369 2.86446 3.33264 2.03504 1.82485 1.85966 2.57192 1.82064 1.81927 1.81980 1.81948 1.87096 1.94857 1.95021 2.81615 3.14502 2.82019 1.82851 1.82003 1.83457 1.95243 1.94350 1.86864 1.91349 1.90194 1.88158 2.05150 2.08284 1.98976 1.95906 2.61053 2.08946 2.12648 1.90609 1.85406 1.85183 1.90597 2.28342 1.91598 1.99149 2.17483 1.86829 2.23771 2.22476 1.90863 1.97731 3.17943 2.94709 3.17573 2.95896 3.16044 3.10072 3.11176 3.10213 -0.92127 1.24882 -2.96615 2.70099 0.31815 0.58625 -1.79658 -1.48934 2.41101 -0.05835 -0.49799 2.01986 1.89685 -1.86848 1.13437 -0.89270 2.01627 -1.03864 -1.68457 1.54370 2.80400 -0.83467 -1.54135 1.10316 -2.04493 0.42003 2.29910 -1.51912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001717 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.866772e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 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 1.3913 1.3984 1.4043 1.5157 1.7637 1.0769 0.9657 0.9841 1.3609 0.9634 0.9627 0.963 0.9628 0.9901 1.0312 1.032 1.4901 1.6643 1.4924 0.9676 0.9631 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.862 111.3544 107.0662 109.6349 108.9754 107.807 117.5542 119.335 114.0085 112.2484 149.5474 119.7078 121.8316 109.2077 106.2343 106.1026 109.2074 130.8165 109.7781 114.0946 124.6018 107.045 128.2152 127.4863 109.357 113.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 4 1 10 1 4 -1 -1 -1 -1 -2 -2 -2 182.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8651 181.9716 169.5345 181.0804 177.6522 178.291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -52.7793 71.5532 -169.9439 154.7758 18.244 33.6133 -102.9185 -85.3113 138.1569 -3.3302 -28.5496 115.6782 108.6713 -107.1009 64.9844 -51.1643 115.5474 -59.4298 -96.5228 88.5 160.6949 -47.8443 -88.269 63.1917 -117.1923 24.0777 131.6969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197658024 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:.0319,-.697,.4679;-.4981,-.5835,1.7304;-.7723,-1.469,-.3536;.2302,.5708,-.119;1.4131,-1.2971,.5734;-1.0987,1.5804,.0078;2.0562,-1.3565,-.3363;5.118,.6572,-2.1239;-2.9763,2.1097,3.1779;-3.8267,.1001,-1.6406;2.8229,-1.411,-1.3649;2.3912,-1.7072,-2.1723;-2.0264,1.8722,.182;-2.1502,1.9055,1.2094;3.341,-.5832,-1.5747;-2.6421,1.1511,-.236;-2.1865,1.8826,2.6788;-1.8023,1.0929,3.0737;4.1694,.726,-1.988;4.012,1.5754,-1.5692;-3.3948,.0149,-.7856;-2.8612,-.7892,-.8064;1.4785,-2.0858,1.1255; 0.000000 1.373948 0.000000 1.384767 2.280881 0.000000 1.411042 2.298529 2.284935 0.000000 1.509654 2.345336 2.380072 2.316847 0.000000 2.583879 2.830320 3.088105 1.673729 3.861242 0.000000 2.275854 3.375380 2.830746 2.663854 1.115618 4.324056 0.000000 5.866845 6.923582 6.507704 5.283724 4.982088 6.636553 4.077450 0.000000 4.926537 3.935746 5.489698 4.849669 6.136487 3.722220 7.049117 9.784483 0.000000 4.468733 4.786478 3.667144 4.358352 5.857418 3.514357 6.199301 8.975061 5.289603 0.000000 3.414497 4.614637 3.735149 3.493152 2.399486 5.119782 1.284092 3.181398 8.164757 6.824715 0.000000 3.682134 4.984243 3.656840 3.751793 2.943481 5.267042 1.899049 3.609452 8.485566 6.497105 0.962287 0.000000 3.304409 3.280848 3.608858 2.622320 4.693409 0.987995 5.230790 7.604996 3.151831 3.115054 6.057113 6.153984 0.000000 3.476217 3.032500 3.965970 3.035166 4.833029 1.629432 5.542882 8.092942 2.144593 3.767264 6.508301 6.716599 1.035310 0.000000 3.890472 5.065865 4.381244 3.623295 2.973385 5.186240 1.944904 2.235569 8.351507 7.200567 0.998917 1.588333 6.158318 6.640676 0.000000 3.325750 3.387055 3.220992 2.932594 4.805504 1.620403 5.326485 8.001626 3.561718 2.116785 6.140381 6.103554 1.036276 1.702997 6.371591 0.000000 4.057532 3.135587 4.735923 3.922862 5.244080 2.899771 6.130504 8.827410 0.961472 4.952228 7.231434 7.574721 2.501909 1.470044 7.397718 3.039544 0.000000 3.654887 2.513111 4.401261 3.820607 4.722535 3.183168 5.702240 8.665757 1.556621 5.225791 6.882103 7.276522 3.003276 2.063314 7.132388 3.415150 0.962958 0.000000 5.017531 6.109620 5.648883 4.362915 4.272116 5.697974 3.395707 0.960678 8.925398 8.028152 2.601571 3.019342 6.664208 7.180018 1.603403 7.046035 7.969624 7.836910 0.000000 5.015437 5.990764 5.799602 4.173029 4.426760 5.348456 3.733839 1.540803 8.464976 7.976644 3.220959 3.710317 6.294192 6.767707 2.260480 6.799507 7.520685 7.456195 0.960109 0.000000 3.717504 3.883158 3.044045 3.727409 5.165633 2.890002 5.638759 8.641213 4.502514 0.961686 6.405333 6.194116 2.501643 3.017087 6.808212 1.469482 4.117023 4.311894 7.692123 7.609790 0.000000 3.162659 3.473066 2.242959 3.446606 4.520137 3.063461 4.972294 8.215578 4.928733 1.555254 5.745230 5.504266 2.959298 3.439546 6.253073 2.034256 4.443063 4.440683 7.288503 7.308501 0.965301 0.000000 2.110408 2.555312 2.762960 3.188152 0.964904 4.618655 1.732689 5.597192 6.454411 6.369770 2.909409 3.442668 5.370301 5.394858 3.608018 5.413826 5.620759 4.966178 4.984041 5.204224 5.640354 4.924052 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:-.0506,.3739,.7242;.9243,-.0808,1.5789;.198,1.6731,.3144;-.172,-.4639,-.4047;-1.3871,.2843,1.4205;1.2937,-.8293,-1.1255;-2.32,.4941,.846;-5.3084,-1.5028,-1.0796;4.2878,-1.9598,.7751;2.812,2.1476,-2.2134;-3.4079,.706,.1974;-3.3857,1.4719,-.3847;2.2587,-.7889,-1.3334;2.762,-1.2286,-.5427;-3.7725,-.0673,-.3193;2.4996,.2164,-1.4048;3.3396,-1.8543,.6556;2.9686,-1.5395,1.4866;-4.3877,-1.2569,-1.2009;-3.9034,-2.0711,-1.3573;2.7241,1.6685,-1.3842;2.0597,2.1242,-.8524;-1.4117,.6497,2.3133; 1.1716167 0.4030553 0.3936918 -24.79274 -24.77660 -24.77559 -19.33434 -19.30885 -19.30372 -19.30362 -19.29646 -19.28884 -7.00088 -1.34596 -1.30257 -1.29339 -1.24203 -1.21243 -1.19584 -1.18963 -1.18652 -1.17247 -0.74816 -0.74405 -0.73771 -0.72545 -0.71431 -0.71325 -0.71250 -0.69932 -0.67160 -0.64524 -0.63976 -0.60589 -0.59075 -0.56658 -0.56017 -0.55881 -0.55535 -0.54230 -0.53346 -0.53086 -0.52041 -0.50539 -0.50145 -0.49692 -0.49646 -0.48965 -0.48195 -0.13775 -0.12472 -0.10793 -0.10313 -0.07826 -0.06649 -0.04602 -0.03971 -0.02890 -0.01902 -0.01306 -0.00012 0.00165 0.01218 0.01363 0.01774 0.02787 0.03458 0.03720 0.04342 0.05396 0.05862 0.06120 0.06254 0.07080 0.07883 0.08383 0.09399 0.09599 0.10327 0.11476 0.11708 0.12796 0.13523 0.13908 0.14629 0.15074 0.15971 0.16801 0.16937 0.17994 0.18698 0.19396 0.20579 0.21230 0.22441 0.22820 0.23544 0.24424 0.25499 0.26474 0.30302 0.31610 0.34000 0.34650 0.35328 0.35946 0.36197 0.37262 0.37718 0.38359 0.39619 0.41250 0.41819 0.42383 0.43192 0.43744 0.45199 0.45955 0.47146 0.48777 0.50252 0.51832 0.61888 0.76897 0.77740 0.78886 0.79702 0.80351 0.80956 0.82056 0.82811 0.83729 0.85657 0.86737 0.86994 0.87983 0.88967 0.89558 0.90316 0.90806 0.92000 0.96320 1.04589 1.05750 1.07131 1.09827 1.11024 1.12141 1.12508 1.14060 1.14675 1.16798 1.17502 1.21044 1.22317 1.22966 1.24115 1.24785 1.26158 1.27549 1.28358 1.30225 1.30791 1.31460 1.31983 1.33706 1.34981 1.35430 1.37530 1.40066 1.41548 1.44310 1.44641 1.45415 1.46304 1.48608 1.50648 1.51689 1.54092 1.57533 1.58721 1.69410 1.70128 1.70771 1.74555 1.76224 1.80211 1.83282 1.83772 1.84680 1.87450 1.90075 1.91847 1.93449 1.95961 1.96621 1.98707 2.04765 2.07739 2.08200 2.08921 2.14319 2.17065 2.19165 2.25058 2.26756 2.28246 2.30127 2.34587 2.37353 2.43654 2.45181 2.47727 2.50074 2.55082 2.58743 2.59101 2.67439 2.70966 2.95456 2.96662 2.99557 2.99679 3.00498 3.00986 3.03133 3.07273 3.09385 3.10906 3.12356 3.13239 3.14768 3.16178 3.18032 3.19468 3.32220 3.44083 3.51656 3.53691 3.53952 3.54454 3.63475 3.63899 3.65992 3.66679 3.67574 3.67853 3.69561 3.69922 3.71677 3.72269 3.72432 3.73483 3.75031 3.76817 3.78764 3.83820 3.85717 3.96230 4.12510 4.14819 4.26210 4.51233 4.53033 4.78510 4.79459 4.79647 4.83316 4.89361 4.94606 5.13155 5.14098 5.21166 5.22999 5.35234 5.46552 5.47053 5.47549 5.54438 5.55877 5.68112 5.80575 6.16326 6.17302 6.24295 6.27068 6.30171 6.34542 6.42633 6.46470 6.49593 14.42402 49.69371 49.70596 49.72312 49.74131 49.74547 49.77461 66.69247 66.70478 66.71617 1-A. -0.9379 -0.8049 -1.6514 2.0627 11.4144 -42.0496 -44.5782 4.2336 2.6539 -4.5738 36.4855 -16.9784 -19.5071 4.2336 2.6539 -4.5738 -66.6372 3.8714 7.7510 -10.0730 -80.8377 -28.1079 14.6724 14.8588 -22.6589 -44.0834 -821.3440 -442.3755 -372.4131 109.7330 262.4512 84.8913 -25.4624 -59.0401 -31.5587 -194.2743 -354.6631 -103.3359 -30.8832 27.1297 34.1605 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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; 0.000000 1.391326 0.000000 1.398367 2.310883 0.000000 1.404250 2.308806 2.290639 0.000000 1.515738 2.339031 2.373034 2.360341 0.000000 2.715480 3.017942 3.179997 1.763682 4.021588 0.000000 2.248703 3.304605 2.608155 2.928882 1.076931 4.631884 0.000000 6.342200 7.456728 6.587249 6.412721 5.137335 8.060928 4.254472 0.000000 4.651133 3.602161 5.271834 4.638175 5.825344 3.738911 6.806636 10.769797 0.000000 4.393241 4.727358 3.486862 4.410870 5.754567 3.650046 5.996964 9.515545 5.434003 0.000000 3.464110 4.606008 3.437551 3.990941 2.437323 5.642265 1.360919 3.287507 8.098029 6.592774 0.000000 3.762339 4.949677 3.361768 4.319679 3.040612 5.824037 2.019376 3.735287 8.389657 6.234871 0.962829 0.000000 3.346184 3.376556 3.605300 2.659200 4.770475 0.984082 5.414810 8.984817 3.265869 3.234944 6.433079 6.540617 0.000000 3.407770 3.014900 3.858388 2.971562 4.808222 1.612180 5.606250 9.380013 2.241109 3.787540 6.755401 6.941727 1.031175 0.000000 4.155896 5.335082 4.258214 4.429486 3.075164 6.095202 2.062436 2.349265 8.743209 7.286767 0.990068 1.592015 6.953316 7.329450 0.000000 3.303639 3.438463 3.152253 2.908343 4.795238 1.611437 5.331499 8.999882 3.717687 2.214493 6.251984 6.217261 1.031975 1.681808 6.855226 0.000000 3.743438 2.805591 4.415385 3.676072 4.956821 2.852494 5.916074 9.851149 0.962713 4.862613 7.194379 7.488702 2.509277 1.490103 7.820715 3.005711 0.000000 3.205907 2.045539 3.951915 3.456401 4.294838 3.106316 5.292631 9.323897 1.579076 5.002497 6.602096 6.930185 2.979697 2.081800 7.274616 3.321611 0.967601 0.000000 5.551020 6.730581 5.783159 5.538032 4.458397 7.151597 3.572358 0.963436 9.984480 8.624680 2.653772 3.110922 8.073660 8.507867 1.664265 8.086271 9.051330 8.568951 0.000000 5.864903 7.079649 6.153806 5.618423 4.908933 7.126509 4.114042 1.549119 10.142787 8.779388 3.345829 3.766361 8.068976 8.565993 2.383378 8.148924 9.200092 8.803972 0.963112 0.000000 3.531887 3.785998 2.781152 3.592825 4.953599 2.878960 5.310277 9.023286 4.642507 0.962989 6.052772 5.813061 2.513763 2.979004 6.766714 1.492433 4.002904 4.084112 8.136337 8.312242 0.000000 2.931258 3.365383 1.932034 3.255364 4.236895 3.058040 4.502768 8.247585 4.993539 1.577828 5.190305 4.917536 2.977938 3.394047 5.952189 2.077436 4.271434 4.138854 7.389388 7.642086 0.970804 0.000000 2.102631 2.384726 2.938327 3.128812 0.965668 4.671202 1.696997 5.506692 5.868826 6.326955 2.926192 3.561540 5.338504 5.208754 3.589683 5.373026 5.087097 4.298319 4.955289 5.500610 5.495855 4.774812 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:.0606,-.3849,.3481;1.0228,-1.2411,.8743;.0674,.8601,.9848;.234,-.2088,-1.0342;-1.2874,-1.0427,.5662;1.8291,.2874,-1.5998;-2.1707,-.4293,.6232;-6.1745,-.249,-.8043;4.4425,-1.8925,-.0513;2.6045,3.195,.4659;-3.3142,.3022,.7198;-3.2759,1.2064,1.0484;2.7543,.5565,-1.3998;3.2042,-.2615,-.9618;-4.0386,.2299,.0488;2.6873,1.3185,-.7071;3.5791,-1.515,-.2487;2.9383,-1.7961,.4196;-5.2967,.0775,-1.0301;-5.2869,.2263,-1.9816;2.4077,2.2534,.4222;1.5596,2.0812,.8621;-1.2813,-1.7383,1.236; 1.4490283 0.3654486 0.3447801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -3.68983019e-01 -3.16667975e-01 -6.49715310e-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 0.004662050 -0.003311628 0.000753544 -0.003891197 0.002482011 0.007391640 -0.005510585 -0.002256954 -0.004739446 0.001233121 0.006554611 -0.003247325 0.001457739 -0.001469228 0.000774536 0.000262149 0.000639111 -0.000302863 -0.002179750 0.000446739 0.002115306 0.003812392 -0.000035188 -0.001166095 -0.001948309 0.001444545 0.002207694 -0.002451809 -0.000295938 -0.002299784 0.001701924 0.000399191 -0.001593256 -0.000494023 -0.001196955 -0.002052277 0.000349349 -0.000194551 0.000480877 0.000029299 0.000003067 -0.002426365 -0.000335243 -0.001092140 -0.000098602 0.001081414 0.001597220 0.000948287 0.000022706 0.000695823 -0.001089753 0.002165577 -0.003504400 0.001225113 -0.001414235 -0.001988574 0.000075248 -0.000814844 0.003829539 0.001047135 -0.000015776 0.001258919 0.000972953 0.003115453 -0.004207618 0.000271633 -0.000837401 0.000202399 0.000751800 0.007391640 0.002323872 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901953206304 -783.901957732280 -0.000004525976 -783.901957752004 -0.000000019724 -783.901957780158 -0.000000028154 -783.901957781364 -0.000000001206 -783.901957781432 -0.000000000068 -783.901957781456 -0.000000000025 -783.901957781 7 7.815332775094e+02 -3.166364690396e+03 9.411279677375e+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) PT12122S Wed Jun 28 09:09:55 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 0.937548 -0.368351 -0.376670 -0.413449 -0.741081 0.350941 0.599292 0.314721 0.324287 0.321814 -0.673002 0.303619 -0.597092 0.533926 0.483956 0.492318 -0.587584 0.321107 -0.601812 0.308879 -0.586394 0.331436 0.321594 1.00000 -24.79261 -24.79024 -24.78845 -19.34079 -19.32467 -19.29365 -19.29308 -19.28850 -19.27947 -7.01487 -1.35101 -1.30733 -1.30447 -1.24695 -1.22149 -1.18304 -1.17921 -1.17875 -1.16371 -0.75125 -0.74855 -0.74448 -0.73330 -0.70798 -0.70767 -0.70596 -0.68946 -0.67842 -0.65385 -0.64491 -0.60379 -0.59082 -0.56742 -0.56302 -0.55839 -0.55333 -0.54572 -0.53796 -0.53302 -0.52645 -0.51464 -0.50800 -0.48880 -0.48775 -0.48649 -0.47120 -0.13541 -0.12056 -0.10550 -0.09718 -0.07463 -0.07172 -0.04016 -0.03344 -0.03049 -0.01663 -0.00420 -0.00156 0.00329 0.01310 0.01437 0.02026 0.02764 0.03599 0.04186 0.04415 0.05240 0.05807 0.06599 0.06889 0.07651 0.07841 0.08324 0.08804 0.09452 0.10934 0.11253 0.11814 0.11924 0.12756 0.13223 0.14100 0.14741 0.15904 0.16224 0.16744 0.17714 0.18301 0.19660 0.19898 0.21349 0.22122 0.23336 0.23764 0.24316 0.26147 0.27235 0.30874 0.33079 0.33309 0.34924 0.35902 0.36542 0.36827 0.37556 0.38407 0.39127 0.39633 0.41041 0.41639 0.42732 0.44125 0.44391 0.46023 0.46841 0.48521 0.49375 0.50535 0.51664 0.62839 0.76164 0.76376 0.78635 0.79681 0.80936 0.82433 0.83107 0.83756 0.84619 0.86415 0.87110 0.87788 0.88530 0.88946 0.90207 0.90491 0.91332 0.93269 0.95423 1.00972 1.05982 1.08618 1.11367 1.11749 1.12589 1.13408 1.13897 1.15074 1.18232 1.18932 1.20220 1.23074 1.23871 1.25340 1.25705 1.26657 1.27533 1.28622 1.29048 1.30402 1.31098 1.31805 1.33293 1.33898 1.35498 1.37008 1.38984 1.39547 1.40520 1.42764 1.44464 1.47479 1.47892 1.50007 1.54651 1.56354 1.57644 1.60418 1.66874 1.71726 1.72231 1.72918 1.79127 1.80071 1.84102 1.85255 1.86279 1.87905 1.89961 1.92158 1.93616 1.96033 1.99867 2.02943 2.08170 2.09595 2.10733 2.13267 2.13972 2.18639 2.20600 2.21460 2.24634 2.26453 2.32384 2.34112 2.34844 2.42710 2.45496 2.50576 2.51561 2.55025 2.58686 2.59362 2.67531 2.71085 2.92317 2.96428 2.97929 2.98493 2.99016 2.99381 3.01430 3.02631 3.07367 3.08217 3.09386 3.11995 3.13529 3.16479 3.18997 3.20084 3.31313 3.44408 3.54398 3.55736 3.56833 3.57573 3.61182 3.62982 3.65222 3.65572 3.66232 3.67532 3.68437 3.69139 3.70368 3.71838 3.72739 3.75164 3.75599 3.76319 3.77144 3.82593 3.84236 3.95165 4.10293 4.11819 4.23684 4.50023 4.52353 4.78549 4.79115 4.79783 4.82040 4.88362 4.94579 5.12959 5.14454 5.20800 5.21873 5.33379 5.47837 5.48051 5.49359 5.51977 5.54078 5.63832 5.74109 6.15827 6.16898 6.24426 6.25548 6.32437 6.34615 6.42171 6.47385 6.47836 14.39652 49.70222 49.70620 49.73538 49.74002 49.74665 49.77884 66.68380 66.69567 66.70363 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 1.033641 -0.446624 -0.419994 -0.369902 -0.760329 0.336745 0.618366 0.314135 0.346362 0.337453 -0.727498 0.310654 -0.490320 0.489960 0.503578 0.472488 -0.626511 0.331902 -0.626952 0.316451 -0.625984 0.334329 0.348050 1.00000 -9.62701984e-01 4.34790895e-01 -2.72174422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4469 1.1051 -0.0692 2.6858 25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845 46.8070 -15.7245 -31.0825 -0.9137 7.7927 -1.9845 -189.8630 34.5879 -10.4241 43.1452 -26.1952 -59.0618 -31.9631 0.3930 21.3532 -0.7567 -266.5179 -291.4747 -277.2159 -121.8717 407.9677 75.4534 10.5461 69.1061 -6.3908 -347.0091 -364.2422 -119.9230 -1.3459 7.4859 -10.2794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019578 1.96E-9 9.93E-6 26.3436407,-23.1748609,-3.1687798,-5.639327,-17.8130906,2.7225686 C01 [X(B1F3H13O6)] 0.6866252 -0.220066 -0.7724608 -0.000010082 -0.000032817 0.000017870 0.000003655 0.000004871 -0.000000590 0.000005647 0.000002161 -0.000000880 -0.000003266 0.000024376 -0.000016979 0.000009149 0.000013358 -0.000012383 0.000004228 -0.000003530 0.000033302 0.000014326 -0.000001849 0.000001108 0.000002945 0.000000776 -0.000003021 -0.000001371 0.000001670 0.000000931 -0.000005147 0.000003760 -0.000000884 -0.000012185 0.000006362 -0.000007522 0.000007123 -0.000002745 0.000000523 0.000001248 0.000011365 -0.000034592 -0.000001575 0.000002760 0.000000607 -0.000008206 -0.000008126 0.000009620 -0.000010506 -0.000014930 0.000001205 0.000001871 -0.000001840 -0.000003894 0.000002410 -0.000003833 0.000004898 0.000007392 0.000001763 0.000003183 -0.000001762 0.000003564 -0.000002683 0.000000641 -0.000003626 0.000000061 0.000001547 0.000000016 0.000003868 -0.000008082 -0.000003505 0.000006252 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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF61 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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; Optimization basicity/ CONF61 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/CONF61/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 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 1.3913 1.3984 1.4043 1.5157 1.7637 1.0769 0.9657 0.9841 1.3609 0.9634 0.9627 0.963 0.9628 0.9901 1.0312 1.032 1.4901 1.6643 1.4924 0.9676 0.9631 0.9708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.862 111.3544 107.0662 109.6349 108.9754 107.807 117.5542 119.335 114.0085 112.2484 149.5474 119.7078 121.8316 109.2077 106.2343 106.1026 109.2074 130.8165 109.7781 114.0946 124.6018 107.045 128.2152 127.4863 109.357 113.2945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 4 1 10 1 4 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8651 181.9716 169.5345 181.0804 177.6522 178.291 177.7339 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -52.7793 71.5532 -169.9439 154.7758 18.244 33.6133 -102.9185 -85.3113 138.1569 -3.3302 -28.5496 115.6782 108.6713 -107.1009 64.9844 -51.1643 115.5474 -59.4298 -96.5228 88.5 160.6949 -47.8443 -88.269 63.1917 -117.1923 24.0777 131.6969 -87.0331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00044 0.00058 0.00088 0.00093 0.00128 0.00147 0.00200 0.00302 0.00420 0.00470 0.00883 0.01178 0.01209 0.01495 0.01720 0.01959 0.02083 0.02292 0.02712 0.02775 0.02963 0.03055 0.03235 0.03471 0.03570 0.03950 0.04461 0.04610 0.04902 0.05195 0.06501 0.07671 0.08040 0.08803 0.09108 0.09699 0.09783 0.10373 0.10472 0.11183 0.13522 0.15381 0.18153 0.25722 0.27871 0.29619 0.30151 0.32449 0.36336 0.38094 0.40355 0.44613 0.44882 0.50308 0.51820 0.52717 0.53477 0.53836 0.53855 0.53965 0.53974 0.81542 Angle between quadratic step and forces= 77.55 degrees. 1 2 3 0.00222587 0.00000706 0.00000000 0.00000198 0.00000060 0.00000060 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62922 2.64253 2.65365 2.86433 3.33288 2.03510 1.82485 1.85964 2.57176 1.82063 1.81926 1.81979 1.81948 1.87096 1.94864 1.95015 2.81589 3.14500 2.82029 1.82850 1.82002 1.83455 1.95236 1.94350 1.86866 1.91349 1.90198 1.88159 2.05171 2.08279 1.98982 1.95910 2.61009 2.08929 2.12636 1.90603 1.85414 1.85184 1.90603 2.28318 1.91599 1.99133 2.17471 1.86829 2.23778 2.22505 1.90864 1.97736 3.17945 2.94725 3.17600 2.95894 3.16045 3.10062 3.11176 3.10204 -0.92117 1.24884 -2.96608 2.70135 0.31842 0.58666 -1.79627 -1.48896 2.41129 -0.05812 -0.49828 2.01897 1.89667 -1.86926 1.13419 -0.89298 2.01668 -1.03725 -1.68464 1.54462 2.80466 -0.83504 -1.54059 1.10290 -2.04539 0.42024 2.29854 -1.51901 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 0.00017 0.00008 -0.00153 -0.00011 0.00002 0.00008 0.00017 0.00000 -0.00001 0.00001 -0.00002 -0.00007 -0.00024 0.00013 0.00078 0.00048 -0.00034 -0.00004 0.00001 0.00000 0.00012 -0.00008 -0.00001 -0.00004 0.00003 -0.00002 -0.00059 0.00012 -0.00030 -0.00013 0.00131 0.00066 0.00025 0.00013 -0.00015 0.00006 -0.00012 0.00082 0.00005 0.00073 0.00046 -0.00001 -0.00025 -0.00057 0.00001 -0.00008 0.00005 -0.00051 -0.00043 0.00028 0.00004 0.00021 -0.00022 0.00003 0.00144 0.00151 0.00151 -0.00080 -0.00036 -0.00095 -0.00051 -0.00091 -0.00047 -0.00456 0.00108 0.00304 0.00055 0.00251 0.00353 0.00371 0.00048 -0.00304 0.00229 -0.00123 -0.00314 0.00106 -0.00331 0.00089 0.00007 -0.00103 0.00019 -0.00092 -0.00008 -0.00007 0.00017 0.00008 -0.00153 -0.00011 0.00002 0.00008 0.00017 0.00000 -0.00001 0.00001 -0.00002 -0.00007 -0.00024 0.00013 0.00078 0.00048 -0.00034 -0.00004 0.00001 0.00000 0.00012 -0.00008 -0.00001 -0.00004 0.00003 -0.00002 -0.00059 0.00012 -0.00030 -0.00013 0.00131 0.00066 0.00025 0.00013 -0.00015 0.00006 -0.00012 0.00082 0.00005 0.00073 0.00046 -0.00001 -0.00025 -0.00057 0.00001 -0.00008 0.00005 -0.00051 -0.00043 0.00028 0.00004 0.00021 -0.00022 0.00003 0.00144 0.00151 0.00151 -0.00080 -0.00036 -0.00095 -0.00051 -0.00091 -0.00047 -0.00456 0.00108 0.00304 0.00055 0.00251 0.00353 0.00371 0.00048 -0.00304 0.00229 -0.00123 -0.00314 0.00107 -0.00331 0.00089 0.00007 -0.00103 0.00019 -0.00092 2.62915 2.64246 2.65382 2.86441 3.33135 2.03500 1.82487 1.85973 2.57194 1.82063 1.81925 1.81980 1.81946 1.87089 1.94840 1.95028 2.81667 3.14548 2.81995 1.82846 1.82002 1.83455 1.95248 1.94343 1.86865 1.91345 1.90201 1.88157 2.05112 2.08291 1.98953 1.95898 2.61140 2.08996 2.12661 1.90616 1.85399 1.85190 1.90591 2.28400 1.91604 1.99206 2.17517 1.86828 2.23753 2.22449 1.90865 1.97728 3.17950 2.94674 3.17557 2.95922 3.16049 3.10082 3.11155 3.10207 -0.91973 1.25035 -2.96457 2.70055 0.31806 0.58571 -1.79678 -1.48987 2.41082 -0.06268 -0.49720 2.02200 1.89723 -1.86676 1.13772 -0.88927 2.01717 -1.04028 -1.68235 1.54339 2.80152 -0.83398 -1.54390 1.10379 -2.04532 0.41920 2.29873 -1.51994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.006700 0.002227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.253378e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.8214171684 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) -0.0199298009 0.000000 1.391326 0.000000 1.398367 2.310883 0.000000 1.404250 2.308806 2.290639 0.000000 1.515738 2.339031 2.373034 2.360341 0.000000 2.715480 3.017942 3.179997 1.763682 4.021588 0.000000 2.248703 3.304605 2.608155 2.928882 1.076931 4.631884 0.000000 6.342200 7.456728 6.587249 6.412721 5.137335 8.060928 4.254472 0.000000 4.651133 3.602161 5.271834 4.638175 5.825344 3.738911 6.806636 10.769797 0.000000 4.393241 4.727358 3.486862 4.410870 5.754567 3.650046 5.996964 9.515545 5.434003 0.000000 3.464110 4.606008 3.437551 3.990941 2.437323 5.642265 1.360919 3.287507 8.098029 6.592774 0.000000 3.762339 4.949677 3.361768 4.319679 3.040612 5.824037 2.019376 3.735287 8.389657 6.234871 0.962829 0.000000 3.346184 3.376556 3.605300 2.659200 4.770475 0.984082 5.414810 8.984817 3.265869 3.234944 6.433079 6.540617 0.000000 3.407770 3.014900 3.858388 2.971562 4.808222 1.612180 5.606250 9.380013 2.241109 3.787540 6.755401 6.941727 1.031175 0.000000 4.155896 5.335082 4.258214 4.429486 3.075164 6.095202 2.062436 2.349265 8.743209 7.286767 0.990068 1.592015 6.953316 7.329450 0.000000 3.303639 3.438463 3.152253 2.908343 4.795238 1.611437 5.331499 8.999882 3.717687 2.214493 6.251984 6.217261 1.031975 1.681808 6.855226 0.000000 3.743438 2.805591 4.415385 3.676072 4.956821 2.852494 5.916074 9.851149 0.962713 4.862613 7.194379 7.488702 2.509277 1.490103 7.820715 3.005711 0.000000 3.205907 2.045539 3.951915 3.456401 4.294838 3.106316 5.292631 9.323897 1.579076 5.002497 6.602096 6.930185 2.979697 2.081800 7.274616 3.321611 0.967601 0.000000 5.551020 6.730581 5.783159 5.538032 4.458397 7.151597 3.572358 0.963436 9.984480 8.624680 2.653772 3.110922 8.073660 8.507867 1.664265 8.086271 9.051330 8.568951 0.000000 5.864903 7.079649 6.153806 5.618423 4.908933 7.126509 4.114042 1.549119 10.142787 8.779388 3.345829 3.766361 8.068976 8.565993 2.383378 8.148924 9.200092 8.803972 0.963112 0.000000 3.531887 3.785998 2.781152 3.592825 4.953599 2.878960 5.310277 9.023286 4.642507 0.962989 6.052772 5.813061 2.513763 2.979004 6.766714 1.492433 4.002904 4.084112 8.136337 8.312242 0.000000 2.931258 3.365383 1.932034 3.255364 4.236895 3.058040 4.502768 8.247585 4.993539 1.577828 5.190305 4.917536 2.977938 3.394047 5.952189 2.077436 4.271434 4.138854 7.389388 7.642086 0.970804 0.000000 2.102631 2.384726 2.938327 3.128812 0.965668 4.671202 1.696997 5.506692 5.868826 6.326955 2.926192 3.561540 5.338504 5.208754 3.589683 5.373026 5.087097 4.298319 4.955289 5.500610 5.495855 4.774812 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:.0606,-.3849,.3481;1.0228,-1.2411,.8743;.0674,.8601,.9848;.234,-.2088,-1.0342;-1.2874,-1.0427,.5662;1.8291,.2874,-1.5998;-2.1707,-.4293,.6232;-6.1745,-.249,-.8043;4.4425,-1.8925,-.0513;2.6045,3.195,.4659;-3.3142,.3022,.7198;-3.2759,1.2064,1.0484;2.7543,.5565,-1.3998;3.2042,-.2615,-.9618;-4.0386,.2299,.0488;2.6873,1.3185,-.7071;3.5791,-1.515,-.2487;2.9383,-1.7961,.4196;-5.2967,.0775,-1.0301;-5.2869,.2263,-1.9816;2.4077,2.2534,.4222;1.5596,2.0812,.8621;-1.2813,-1.7383,1.236; 1.4490283 0.3654486 0.3447801 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 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901957781440 -783.901957781 1 7.815332820416e+02 -3.166364691853e+03 9.411279646625e+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= 2.76D+01 1.13D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.90D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.85D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.70D-05 7.19D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.35D-08 2.76D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.40D-11 9.49D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.00D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.576 -2.241 61.668 0.625 0.032 55.846 75.506 -2.122 73.066 0.485 -0.629 69.057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2644S Wed Jun 28 09:15:27 2023 -24.79261 -24.79024 -24.78845 -19.34079 -19.32467 -19.29365 -19.29308 -19.28850 -19.27947 -7.01487 -1.35101 -1.30733 -1.30447 -1.24695 -1.22149 -1.18304 -1.17921 -1.17875 -1.16371 -0.75125 -0.74855 -0.74448 -0.73330 -0.70798 -0.70767 -0.70596 -0.68946 -0.67842 -0.65385 -0.64491 -0.60379 -0.59082 -0.56742 -0.56302 -0.55839 -0.55333 -0.54572 -0.53796 -0.53302 -0.52645 -0.51464 -0.50800 -0.48880 -0.48775 -0.48649 -0.47120 -0.13541 -0.12056 -0.10550 -0.09718 -0.07463 -0.07172 -0.04016 -0.03344 -0.03049 -0.01663 -0.00420 -0.00156 0.00329 0.01310 0.01437 0.02026 0.02764 0.03599 0.04186 0.04415 0.05240 0.05807 0.06599 0.06889 0.07651 0.07841 0.08324 0.08804 0.09452 0.10934 0.11253 0.11814 0.11924 0.12756 0.13223 0.14100 0.14741 0.15904 0.16224 0.16744 0.17714 0.18301 0.19660 0.19898 0.21349 0.22122 0.23336 0.23764 0.24316 0.26147 0.27235 0.30874 0.33079 0.33309 0.34924 0.35902 0.36542 0.36827 0.37556 0.38407 0.39127 0.39633 0.41041 0.41639 0.42732 0.44125 0.44391 0.46023 0.46841 0.48521 0.49375 0.50535 0.51664 0.62839 0.76164 0.76376 0.78635 0.79681 0.80936 0.82433 0.83107 0.83756 0.84619 0.86415 0.87110 0.87788 0.88530 0.88946 0.90207 0.90491 0.91332 0.93269 0.95423 1.00972 1.05982 1.08618 1.11367 1.11749 1.12589 1.13408 1.13897 1.15074 1.18232 1.18932 1.20220 1.23074 1.23871 1.25340 1.25705 1.26657 1.27533 1.28622 1.29048 1.30402 1.31098 1.31805 1.33293 1.33898 1.35498 1.37008 1.38984 1.39547 1.40520 1.42764 1.44464 1.47479 1.47892 1.50007 1.54651 1.56354 1.57644 1.60418 1.66874 1.71726 1.72231 1.72918 1.79127 1.80071 1.84102 1.85255 1.86279 1.87905 1.89961 1.92158 1.93616 1.96033 1.99867 2.02943 2.08170 2.09595 2.10733 2.13267 2.13972 2.18639 2.20600 2.21460 2.24634 2.26453 2.32384 2.34112 2.34844 2.42710 2.45496 2.50576 2.51561 2.55025 2.58686 2.59362 2.67531 2.71085 2.92317 2.96428 2.97929 2.98493 2.99016 2.99381 3.01430 3.02631 3.07367 3.08217 3.09386 3.11995 3.13529 3.16479 3.18997 3.20084 3.31313 3.44408 3.54398 3.55736 3.56833 3.57573 3.61182 3.62982 3.65222 3.65572 3.66232 3.67532 3.68437 3.69139 3.70368 3.71838 3.72739 3.75164 3.75599 3.76319 3.77144 3.82593 3.84236 3.95165 4.10293 4.11819 4.23684 4.50023 4.52353 4.78549 4.79115 4.79783 4.82040 4.88362 4.94579 5.12959 5.14454 5.20800 5.21873 5.33379 5.47837 5.48051 5.49359 5.51977 5.54078 5.63832 5.74109 6.15827 6.16898 6.24425 6.25548 6.32437 6.34615 6.42171 6.47385 6.47836 14.39652 49.70222 49.70620 49.73538 49.74002 49.74665 49.77884 66.68380 66.69567 66.70363 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 1.033641 -0.446624 -0.419994 -0.369902 -0.760329 0.336745 0.618366 0.314135 0.346362 0.337453 -0.727498 0.310654 -0.490321 0.489960 0.503578 0.472488 -0.626511 0.331902 -0.626952 0.316451 -0.625984 0.334329 0.348050 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.033641 -0.446624 -0.419994 -0.369902 0.206087 0.086734 0.808872 0.051752 0.003635 0.045798 1.00000 -9.62702127e-01 4.34790869e-01 -2.72174072e-02 7.05759870e+01 -2.24075157e+00 6.16682984e+01 6.25056259e-01 3.16182765e-02 5.58455935e+01 -2.3454 -0.5451 -0.0010 -0.0003 0.0006 3.1540 8.7124 18.4782 34.9191 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) 0 1-A -783.9019578 1.165E-9 9.932E-6 0.1722284 0.1923246 -783.7096332 -783.708689 -783.7817135 26.3436432,-23.1748617,-3.1687815,-5.6393273,-17.8130911,2.7225683 C01 [X(B1F3H13O6)] 0.6866254 -0.2200661 -0.7724609 2.1495827 -0.1768265 -0.1149285 -0.2046871 1.8008821 0.0819956 0.067615 0.0126911 1.7875566 -0.7187997 0.066091 0.2961019 0.0446415 -0.4699355 0.0449905 0.3017082 0.0128002 -0.9593544 -0.8124892 -0.0677202 -0.1986152 -0.098536 -0.5965899 -0.2202871 -0.2664284 -0.1930466 -0.7258687 -0.6946355 0.1417711 0.0309889 0.2415972 -1.0082172 0.0819052 -0.0226259 0.1285182 -0.4585302 -1.3261232 0.2640105 0.2976286 0.2838317 -0.5293221 -0.2025686 0.3461438 -0.1426951 -0.9605104 0.747786 -0.1433325 -0.0546477 -0.0952679 0.4268242 -0.0173743 -0.0605887 -0.0143301 0.2952977 0.7897979 -0.182347 -0.6231896 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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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; 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/ CONF61 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 46 659.8214171684 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) -0.0199298009 0.000000 1.391326 0.000000 1.398367 2.310883 0.000000 1.404250 2.308806 2.290639 0.000000 1.515738 2.339031 2.373034 2.360341 0.000000 2.715480 3.017942 3.179997 1.763682 4.021588 0.000000 2.248703 3.304605 2.608155 2.928882 1.076931 4.631884 0.000000 6.342200 7.456728 6.587249 6.412721 5.137335 8.060928 4.254472 0.000000 4.651133 3.602161 5.271834 4.638175 5.825344 3.738911 6.806636 10.769797 0.000000 4.393241 4.727358 3.486862 4.410870 5.754567 3.650046 5.996964 9.515545 5.434003 0.000000 3.464110 4.606008 3.437551 3.990941 2.437323 5.642265 1.360919 3.287507 8.098029 6.592774 0.000000 3.762339 4.949677 3.361768 4.319679 3.040612 5.824037 2.019376 3.735287 8.389657 6.234871 0.962829 0.000000 3.346184 3.376556 3.605300 2.659200 4.770475 0.984082 5.414810 8.984817 3.265869 3.234944 6.433079 6.540617 0.000000 3.407770 3.014900 3.858388 2.971562 4.808222 1.612180 5.606250 9.380013 2.241109 3.787540 6.755401 6.941727 1.031175 0.000000 4.155896 5.335082 4.258214 4.429486 3.075164 6.095202 2.062436 2.349265 8.743209 7.286767 0.990068 1.592015 6.953316 7.329450 0.000000 3.303639 3.438463 3.152253 2.908343 4.795238 1.611437 5.331499 8.999882 3.717687 2.214493 6.251984 6.217261 1.031975 1.681808 6.855226 0.000000 3.743438 2.805591 4.415385 3.676072 4.956821 2.852494 5.916074 9.851149 0.962713 4.862613 7.194379 7.488702 2.509277 1.490103 7.820715 3.005711 0.000000 3.205907 2.045539 3.951915 3.456401 4.294838 3.106316 5.292631 9.323897 1.579076 5.002497 6.602096 6.930185 2.979697 2.081800 7.274616 3.321611 0.967601 0.000000 5.551020 6.730581 5.783159 5.538032 4.458397 7.151597 3.572358 0.963436 9.984480 8.624680 2.653772 3.110922 8.073660 8.507867 1.664265 8.086271 9.051330 8.568951 0.000000 5.864903 7.079649 6.153806 5.618423 4.908933 7.126509 4.114042 1.549119 10.142787 8.779388 3.345829 3.766361 8.068976 8.565993 2.383378 8.148924 9.200092 8.803972 0.963112 0.000000 3.531887 3.785998 2.781152 3.592825 4.953599 2.878960 5.310277 9.023286 4.642507 0.962989 6.052772 5.813061 2.513763 2.979004 6.766714 1.492433 4.002904 4.084112 8.136337 8.312242 0.000000 2.931258 3.365383 1.932034 3.255364 4.236895 3.058040 4.502768 8.247585 4.993539 1.577828 5.190305 4.917536 2.977938 3.394047 5.952189 2.077436 4.271434 4.138854 7.389388 7.642086 0.970804 0.000000 2.102631 2.384726 2.938327 3.128812 0.965668 4.671202 1.696997 5.506692 5.868826 6.326955 2.926192 3.561540 5.338504 5.208754 3.589683 5.373026 5.087097 4.298319 4.955289 5.500610 5.495855 4.774812 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:.0606,-.3849,.3481;1.0228,-1.2411,.8743;.0674,.8601,.9848;.234,-.2088,-1.0342;-1.2874,-1.0427,.5662;1.8291,.2874,-1.5998;-2.1707,-.4293,.6232;-6.1745,-.249,-.8043;4.4425,-1.8925,-.0513;2.6045,3.195,.4659;-3.3142,.3022,.7198;-3.2759,1.2064,1.0484;2.7543,.5565,-1.3998;3.2042,-.2615,-.9618;-4.0386,.2299,.0488;2.6873,1.3185,-.7071;3.5791,-1.515,-.2487;2.9383,-1.7961,.4196;-5.2967,.0775,-1.0301;-5.2869,.2263,-1.9816;2.4077,2.2534,.4222;1.5596,2.0812,.8621;-1.2813,-1.7383,1.236; 1.4490283 0.3654486 0.3447801 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 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901957781440 -783.901957781 1 7.815332761010e+02 -3.166364690154e+03 9.411279689045e+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. PT33.900S Wed Jun 28 09:15:32 2023 -24.79261 -24.79024 -24.78845 -19.34079 -19.32467 -19.29365 -19.29309 -19.28850 -19.27947 -7.01487 -1.35101 -1.30733 -1.30447 -1.24695 -1.22148 -1.18304 -1.17921 -1.17875 -1.16371 -0.75125 -0.74855 -0.74448 -0.73330 -0.70798 -0.70767 -0.70596 -0.68946 -0.67842 -0.65385 -0.64491 -0.60379 -0.59082 -0.56742 -0.56302 -0.55839 -0.55333 -0.54572 -0.53796 -0.53302 -0.52645 -0.51464 -0.50800 -0.48880 -0.48775 -0.48649 -0.47120 -0.13541 -0.12056 -0.10550 -0.09718 -0.07463 -0.07172 -0.04016 -0.03344 -0.03049 -0.01663 -0.00420 -0.00156 0.00329 0.01310 0.01437 0.02026 0.02764 0.03599 0.04186 0.04415 0.05240 0.05807 0.06599 0.06889 0.07651 0.07841 0.08324 0.08804 0.09452 0.10934 0.11253 0.11814 0.11924 0.12756 0.13223 0.14100 0.14741 0.15904 0.16224 0.16744 0.17714 0.18301 0.19660 0.19898 0.21349 0.22122 0.23336 0.23764 0.24316 0.26147 0.27235 0.30874 0.33079 0.33309 0.34924 0.35902 0.36542 0.36827 0.37556 0.38407 0.39127 0.39633 0.41041 0.41639 0.42732 0.44125 0.44391 0.46023 0.46841 0.48521 0.49375 0.50535 0.51664 0.62839 0.76164 0.76376 0.78635 0.79681 0.80936 0.82433 0.83107 0.83756 0.84619 0.86415 0.87110 0.87788 0.88530 0.88946 0.90207 0.90491 0.91332 0.93269 0.95423 1.00972 1.05982 1.08618 1.11367 1.11749 1.12589 1.13408 1.13897 1.15074 1.18232 1.18932 1.20220 1.23074 1.23871 1.25340 1.25705 1.26657 1.27533 1.28622 1.29048 1.30402 1.31098 1.31805 1.33293 1.33898 1.35498 1.37008 1.38984 1.39547 1.40520 1.42764 1.44464 1.47479 1.47892 1.50007 1.54651 1.56354 1.57644 1.60418 1.66874 1.71726 1.72231 1.72918 1.79127 1.80071 1.84102 1.85255 1.86279 1.87905 1.89961 1.92158 1.93616 1.96033 1.99867 2.02943 2.08170 2.09595 2.10733 2.13267 2.13972 2.18639 2.20600 2.21460 2.24634 2.26453 2.32384 2.34112 2.34844 2.42710 2.45496 2.50576 2.51561 2.55025 2.58686 2.59362 2.67531 2.71085 2.92317 2.96428 2.97929 2.98493 2.99016 2.99381 3.01430 3.02631 3.07367 3.08217 3.09386 3.11995 3.13529 3.16479 3.18997 3.20084 3.31313 3.44408 3.54398 3.55736 3.56833 3.57573 3.61182 3.62982 3.65222 3.65572 3.66232 3.67532 3.68437 3.69139 3.70368 3.71838 3.72739 3.75164 3.75599 3.76319 3.77144 3.82593 3.84236 3.95165 4.10293 4.11819 4.23684 4.50023 4.52353 4.78549 4.79115 4.79783 4.82040 4.88362 4.94579 5.12959 5.14454 5.20800 5.21873 5.33379 5.47837 5.48051 5.49359 5.51977 5.54078 5.63832 5.74109 6.15827 6.16898 6.24426 6.25548 6.32437 6.34615 6.42171 6.47385 6.47836 14.39652 49.70222 49.70620 49.73538 49.74002 49.74665 49.77884 66.68380 66.69567 66.70363 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 1.033641 -0.446624 -0.419994 -0.369902 -0.760329 0.336745 0.618366 0.314135 0.346362 0.337453 -0.727499 0.310654 -0.490320 0.489960 0.503579 0.472488 -0.626511 0.331902 -0.626951 0.316451 -0.625984 0.334329 0.348050 1.00000 -2.4469 1.1051 -0.0692 2.6858 25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845 46.8070 -15.7245 -31.0825 -0.9137 7.7927 -1.9845 -189.8630 34.5879 -10.4241 43.1452 -26.1952 -59.0618 -31.9631 0.3930 21.3532 -0.7567 -266.5180 -291.4746 -277.2159 -121.8717 407.9677 75.4534 10.5462 69.1061 -6.3908 -347.0091 -364.2422 -119.9230 -1.3459 7.4859 -10.2794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019578 RMSD=1.787e-09 Dipole=0.6866251,-0.220066,-0.7724609 Quadrupole=26.3436396,-23.1748606,-3.168779,-5.6393269,-17.8130902,2.7225688 PG=C01 [X(B1F3H13O6)] 0 0.015399753 -0.1549553287 0.5289075307 0 -0.5613349326 -0.3690739878 1.7768330087 0 -0.5967942308 -0.9231150748 -0.4663705953 0 -0.0285565922 1.2023055961 0.171374544 0 1.4723236308 -0.5588821634 0.6369770079 0 -1.5932557542 2.013361842 0.238290371 0 2.0016702387 -0.8664651588 -0.2490051976 0 5.7144892181 -0.3072626576 -2.2497044609 0 -3.236830312 1.2983045674 3.5195724035 0 -3.7831423879 -0.1900646984 -1.6779932382 0 2.7100091991 -1.2791925687 -1.3352886925 0 2.2532885001 -1.7002772087 -2.0709063069 0 -2.5638032361 1.9727039999 0.3957736549 0 -2.6845201183 1.7365887084 1.3922670242 0 3.4809764296 -0.7641088736 -1.6824685213 0 -2.9152526727 1.1937174348 -0.1827029005 0 -2.5926660567 1.2706246564 2.8046578068 0 -1.9890292094 0.5259806336 2.9364858952 0 4.819574418 0.0495419774 -2.2445220763 0 4.876184432 0.9583722617 -2.558220914 0 -3.2065578865 -0.0733204263 -0.9155827608 0 -2.4316488925 -0.6509597235 -1.0067378909 0 1.6680412153 -1.1245863005 1.3947293684 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=checkguess=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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; 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/ CONF61 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 46 659.8214171684 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) -0.0199298009 0.000000 1.391326 0.000000 1.398367 2.310883 0.000000 1.404250 2.308806 2.290639 0.000000 1.515738 2.339031 2.373034 2.360341 0.000000 2.715480 3.017942 3.179997 1.763682 4.021588 0.000000 2.248703 3.304605 2.608155 2.928882 1.076931 4.631884 0.000000 6.342200 7.456728 6.587249 6.412721 5.137335 8.060928 4.254472 0.000000 4.651133 3.602161 5.271834 4.638175 5.825344 3.738911 6.806636 10.769797 0.000000 4.393241 4.727358 3.486862 4.410870 5.754567 3.650046 5.996964 9.515545 5.434003 0.000000 3.464110 4.606008 3.437551 3.990941 2.437323 5.642265 1.360919 3.287507 8.098029 6.592774 0.000000 3.762339 4.949677 3.361768 4.319679 3.040612 5.824037 2.019376 3.735287 8.389657 6.234871 0.962829 0.000000 3.346184 3.376556 3.605300 2.659200 4.770475 0.984082 5.414810 8.984817 3.265869 3.234944 6.433079 6.540617 0.000000 3.407770 3.014900 3.858388 2.971562 4.808222 1.612180 5.606250 9.380013 2.241109 3.787540 6.755401 6.941727 1.031175 0.000000 4.155896 5.335082 4.258214 4.429486 3.075164 6.095202 2.062436 2.349265 8.743209 7.286767 0.990068 1.592015 6.953316 7.329450 0.000000 3.303639 3.438463 3.152253 2.908343 4.795238 1.611437 5.331499 8.999882 3.717687 2.214493 6.251984 6.217261 1.031975 1.681808 6.855226 0.000000 3.743438 2.805591 4.415385 3.676072 4.956821 2.852494 5.916074 9.851149 0.962713 4.862613 7.194379 7.488702 2.509277 1.490103 7.820715 3.005711 0.000000 3.205907 2.045539 3.951915 3.456401 4.294838 3.106316 5.292631 9.323897 1.579076 5.002497 6.602096 6.930185 2.979697 2.081800 7.274616 3.321611 0.967601 0.000000 5.551020 6.730581 5.783159 5.538032 4.458397 7.151597 3.572358 0.963436 9.984480 8.624680 2.653772 3.110922 8.073660 8.507867 1.664265 8.086271 9.051330 8.568951 0.000000 5.864903 7.079649 6.153806 5.618423 4.908933 7.126509 4.114042 1.549119 10.142787 8.779388 3.345829 3.766361 8.068976 8.565993 2.383378 8.148924 9.200092 8.803972 0.963112 0.000000 3.531887 3.785998 2.781152 3.592825 4.953599 2.878960 5.310277 9.023286 4.642507 0.962989 6.052772 5.813061 2.513763 2.979004 6.766714 1.492433 4.002904 4.084112 8.136337 8.312242 0.000000 2.931258 3.365383 1.932034 3.255364 4.236895 3.058040 4.502768 8.247585 4.993539 1.577828 5.190305 4.917536 2.977938 3.394047 5.952189 2.077436 4.271434 4.138854 7.389388 7.642086 0.970804 0.000000 2.102631 2.384726 2.938327 3.128812 0.965668 4.671202 1.696997 5.506692 5.868826 6.326955 2.926192 3.561540 5.338504 5.208754 3.589683 5.373026 5.087097 4.298319 4.955289 5.500610 5.495855 4.774812 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:.0606,-.3849,.3481;1.0228,-1.2411,.8743;.0674,.8601,.9848;.234,-.2088,-1.0342;-1.2874,-1.0427,.5662;1.8291,.2874,-1.5998;-2.1707,-.4293,.6232;-6.1745,-.249,-.8043;4.4425,-1.8925,-.0513;2.6045,3.195,.4659;-3.3142,.3022,.7198;-3.2759,1.2064,1.0484;2.7543,.5565,-1.3998;3.2042,-.2615,-.9618;-4.0386,.2299,.0488;2.6873,1.3185,-.7071;3.5791,-1.515,-.2487;2.9383,-1.7961,.4196;-5.2967,.0775,-1.0301;-5.2869,.2263,-1.9816;2.4077,2.2534,.4222;1.5596,2.0812,.8621;-1.2813,-1.7383,1.236; 1.4490283 0.3654486 0.3447801 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 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901957781440 -783.901957781 1 7.815332761010e+02 -3.166364690154e+03 9.411279689045e+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. PT796S Wed Jun 28 09:17:26 2023 -24.79261 -24.79024 -24.78845 -19.34079 -19.32467 -19.29365 -19.29309 -19.28850 -19.27947 -7.01487 -1.35101 -1.30733 -1.30447 -1.24695 -1.22148 -1.18304 -1.17921 -1.17875 -1.16371 -0.75125 -0.74855 -0.74448 -0.73330 -0.70798 -0.70767 -0.70596 -0.68946 -0.67842 -0.65385 -0.64491 -0.60379 -0.59082 -0.56742 -0.56302 -0.55839 -0.55333 -0.54572 -0.53796 -0.53302 -0.52645 -0.51464 -0.50800 -0.48880 -0.48775 -0.48649 -0.47120 -0.13541 -0.12056 -0.10550 -0.09718 -0.07463 -0.07172 -0.04016 -0.03344 -0.03049 -0.01663 -0.00420 -0.00156 0.00329 0.01310 0.01437 0.02026 0.02764 0.03599 0.04186 0.04415 0.05240 0.05807 0.06599 0.06889 0.07651 0.07841 0.08324 0.08804 0.09452 0.10934 0.11253 0.11814 0.11924 0.12756 0.13223 0.14100 0.14741 0.15904 0.16224 0.16744 0.17714 0.18301 0.19660 0.19898 0.21349 0.22122 0.23336 0.23764 0.24316 0.26147 0.27235 0.30874 0.33079 0.33309 0.34924 0.35902 0.36542 0.36827 0.37556 0.38407 0.39127 0.39633 0.41041 0.41639 0.42732 0.44125 0.44391 0.46023 0.46841 0.48521 0.49375 0.50535 0.51664 0.62839 0.76164 0.76376 0.78635 0.79681 0.80936 0.82433 0.83107 0.83756 0.84619 0.86415 0.87110 0.87788 0.88530 0.88946 0.90207 0.90491 0.91332 0.93269 0.95423 1.00972 1.05982 1.08618 1.11367 1.11749 1.12589 1.13408 1.13897 1.15074 1.18232 1.18932 1.20220 1.23074 1.23871 1.25340 1.25705 1.26657 1.27533 1.28622 1.29048 1.30402 1.31098 1.31805 1.33293 1.33898 1.35498 1.37008 1.38984 1.39547 1.40520 1.42764 1.44464 1.47479 1.47892 1.50007 1.54651 1.56354 1.57644 1.60418 1.66874 1.71726 1.72231 1.72918 1.79127 1.80071 1.84102 1.85255 1.86279 1.87905 1.89961 1.92158 1.93616 1.96033 1.99867 2.02943 2.08170 2.09595 2.10733 2.13267 2.13972 2.18639 2.20600 2.21460 2.24634 2.26453 2.32384 2.34112 2.34844 2.42710 2.45496 2.50576 2.51561 2.55025 2.58686 2.59362 2.67531 2.71085 2.92317 2.96428 2.97929 2.98493 2.99016 2.99381 3.01430 3.02631 3.07367 3.08217 3.09386 3.11995 3.13529 3.16479 3.18997 3.20084 3.31313 3.44408 3.54398 3.55736 3.56833 3.57573 3.61182 3.62982 3.65222 3.65572 3.66232 3.67532 3.68437 3.69139 3.70368 3.71838 3.72739 3.75164 3.75599 3.76319 3.77144 3.82593 3.84236 3.95165 4.10293 4.11819 4.23684 4.50023 4.52353 4.78549 4.79115 4.79783 4.82040 4.88362 4.94579 5.12959 5.14454 5.20800 5.21873 5.33379 5.47837 5.48051 5.49359 5.51977 5.54078 5.63832 5.74109 6.15827 6.16898 6.24426 6.25548 6.32437 6.34615 6.42171 6.47385 6.47836 14.39652 49.70222 49.70620 49.73538 49.74002 49.74665 49.77884 66.68380 66.69567 66.70363 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 1.033641 -0.446624 -0.419994 -0.369902 -0.760329 0.336745 0.618366 0.314135 0.346362 0.337453 -0.727499 0.310654 -0.490320 0.489960 0.503579 0.472488 -0.626511 0.331902 -0.626951 0.316451 -0.625984 0.334329 0.348050 1.00000 -2.4469 1.1051 -0.0692 2.6858 25.0698 -37.4618 -52.8197 -0.9137 7.7927 -1.9845 46.8070 -15.7245 -31.0825 -0.9137 7.7927 -1.9845 -189.8630 34.5879 -10.4241 43.1452 -26.1952 -59.0618 -31.9631 0.3930 21.3532 -0.7567 -266.5180 -291.4746 -277.2159 -121.8717 407.9677 75.4534 10.5462 69.1061 -6.3908 -347.0091 -364.2422 -119.9230 -1.3459 7.4859 -10.2794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019578 RMSD=1.788e-09 Dipole=0.6866251,-0.220066,-0.7724609 Quadrupole=26.3436396,-23.1748606,-3.168779,-5.6393269,-17.8130902,2.7225688 PG=C01 [X(B1F3H13O6)] 0 0.015399753 -0.1549553287 0.5289075307 0 -0.5613349326 -0.3690739878 1.7768330087 0 -0.5967942308 -0.9231150748 -0.4663705953 0 -0.0285565922 1.2023055961 0.171374544 0 1.4723236308 -0.5588821634 0.6369770079 0 -1.5932557542 2.013361842 0.238290371 0 2.0016702387 -0.8664651588 -0.2490051976 0 5.7144892181 -0.3072626576 -2.2497044609 0 -3.236830312 1.2983045674 3.5195724035 0 -3.7831423879 -0.1900646984 -1.6779932382 0 2.7100091991 -1.2791925687 -1.3352886925 0 2.2532885001 -1.7002772087 -2.0709063069 0 -2.5638032361 1.9727039999 0.3957736549 0 -2.6845201183 1.7365887084 1.3922670242 0 3.4809764296 -0.7641088736 -1.6824685213 0 -2.9152526727 1.1937174348 -0.1827029005 0 -2.5926660567 1.2706246564 2.8046578068 0 -1.9890292094 0.5259806336 2.9364858952 0 4.819574418 0.0495419774 -2.2445220763 0 4.876184432 0.9583722617 -2.558220914 0 -3.2065578865 -0.0733204263 -0.9155827608 0 -2.4316488925 -0.6509597235 -1.0067378909 0 1.6680412153 -1.1245863005 1.3947293684 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:.0154,-.155,.5289;-.5613,-.3691,1.7768;-.5968,-.9231,-.4664;-.0286,1.2023,.1714;1.4723,-.5589,.637;-1.5933,2.0134,.2383;2.0017,-.8665,-.249;5.7145,-.3073,-2.2497;-3.2368,1.2983,3.5196;-3.7831,-.1901,-1.678;2.71,-1.2792,-1.3353;2.2533,-1.7003,-2.0709;-2.5638,1.9727,.3958;-2.6845,1.7366,1.3923;3.481,-.7641,-1.6825;-2.9153,1.1937,-.1827;-2.5927,1.2706,2.8047;-1.989,.526,2.9365;4.8196,.0495,-2.2445;4.8762,.9584,-2.5582;-3.2066,-.0733,-.9156;-2.4316,-.651,-1.0067;1.668,-1.1246,1.3947; 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/ CONF61 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 46 659.8214171684 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) -0.0199298009 0.000000 1.391326 0.000000 1.398367 2.310883 0.000000 1.404250 2.308806 2.290639 0.000000 1.515738 2.339031 2.373034 2.360341 0.000000 2.715480 3.017942 3.179997 1.763682 4.021588 0.000000 2.248703 3.304605 2.608155 2.928882 1.076931 4.631884 0.000000 6.342200 7.456728 6.587249 6.412721 5.137335 8.060928 4.254472 0.000000 4.651133 3.602161 5.271834 4.638175 5.825344 3.738911 6.806636 10.769797 0.000000 4.393241 4.727358 3.486862 4.410870 5.754567 3.650046 5.996964 9.515545 5.434003 0.000000 3.464110 4.606008 3.437551 3.990941 2.437323 5.642265 1.360919 3.287507 8.098029 6.592774 0.000000 3.762339 4.949677 3.361768 4.319679 3.040612 5.824037 2.019376 3.735287 8.389657 6.234871 0.962829 0.000000 3.346184 3.376556 3.605300 2.659200 4.770475 0.984082 5.414810 8.984817 3.265869 3.234944 6.433079 6.540617 0.000000 3.407770 3.014900 3.858388 2.971562 4.808222 1.612180 5.606250 9.380013 2.241109 3.787540 6.755401 6.941727 1.031175 0.000000 4.155896 5.335082 4.258214 4.429486 3.075164 6.095202 2.062436 2.349265 8.743209 7.286767 0.990068 1.592015 6.953316 7.329450 0.000000 3.303639 3.438463 3.152253 2.908343 4.795238 1.611437 5.331499 8.999882 3.717687 2.214493 6.251984 6.217261 1.031975 1.681808 6.855226 0.000000 3.743438 2.805591 4.415385 3.676072 4.956821 2.852494 5.916074 9.851149 0.962713 4.862613 7.194379 7.488702 2.509277 1.490103 7.820715 3.005711 0.000000 3.205907 2.045539 3.951915 3.456401 4.294838 3.106316 5.292631 9.323897 1.579076 5.002497 6.602096 6.930185 2.979697 2.081800 7.274616 3.321611 0.967601 0.000000 5.551020 6.730581 5.783159 5.538032 4.458397 7.151597 3.572358 0.963436 9.984480 8.624680 2.653772 3.110922 8.073660 8.507867 1.664265 8.086271 9.051330 8.568951 0.000000 5.864903 7.079649 6.153806 5.618423 4.908933 7.126509 4.114042 1.549119 10.142787 8.779388 3.345829 3.766361 8.068976 8.565993 2.383378 8.148924 9.200092 8.803972 0.963112 0.000000 3.531887 3.785998 2.781152 3.592825 4.953599 2.878960 5.310277 9.023286 4.642507 0.962989 6.052772 5.813061 2.513763 2.979004 6.766714 1.492433 4.002904 4.084112 8.136337 8.312242 0.000000 2.931258 3.365383 1.932034 3.255364 4.236895 3.058040 4.502768 8.247585 4.993539 1.577828 5.190305 4.917536 2.977938 3.394047 5.952189 2.077436 4.271434 4.138854 7.389388 7.642086 0.970804 0.000000 2.102631 2.384726 2.938327 3.128812 0.965668 4.671202 1.696997 5.506692 5.868826 6.326955 2.926192 3.561540 5.338504 5.208754 3.589683 5.373026 5.087097 4.298319 4.955289 5.500610 5.495855 4.774812 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:.0606,-.3849,.3481;1.0228,-1.2411,.8743;.0674,.8601,.9848;.234,-.2088,-1.0342;-1.2874,-1.0427,.5662;1.8291,.2874,-1.5998;-2.1707,-.4293,.6232;-6.1745,-.249,-.8043;4.4425,-1.8925,-.0513;2.6045,3.195,.4659;-3.3142,.3022,.7198;-3.2759,1.2064,1.0484;2.7543,.5565,-1.3998;3.2042,-.2615,-.9618;-4.0386,.2299,.0488;2.6873,1.3185,-.7071;3.5791,-1.515,-.2487;2.9383,-1.7961,.4196;-5.2967,.0775,-1.0301;-5.2869,.2263,-1.9816;2.4077,2.2534,.4222;1.5596,2.0812,.8621;-1.2813,-1.7383,1.236; 1.4490283 0.3654486 0.3447801 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.65D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907468945467 -783.943702209552 -0.036233264085 -783.943872688616 -0.000170479064 -783.944102552395 -0.000229863779 -783.944113849454 -0.000011297059 -783.944114777713 -0.000000928259 -783.944114822742 -0.000000045028 -783.944114830751 -0.000000008009 -783.944114830820 -0.000000000069 -783.944114831 9 7.814111540228e+02 -3.166496360046e+03 9.413396038246e+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. PT909.100S Wed Jun 28 09:19:20 2023 -24.79043 -24.78743 -24.78568 -19.33984 -19.32290 -19.29251 -19.29245 -19.28839 -19.27889 -7.00373 -1.34630 -1.30346 -1.30049 -1.24492 -1.21919 -1.18121 -1.17808 -1.17694 -1.16229 -0.74810 -0.74614 -0.74262 -0.73077 -0.70593 -0.70557 -0.70495 -0.68786 -0.67480 -0.65030 -0.64126 -0.60306 -0.58957 -0.56559 -0.56142 -0.55712 -0.55215 -0.54496 -0.53705 -0.53222 -0.52537 -0.51351 -0.50749 -0.48879 -0.48841 -0.48679 -0.47178 -0.13552 -0.12059 -0.10540 -0.09752 -0.07521 -0.07262 -0.04117 -0.03508 -0.03152 -0.01766 -0.00626 -0.00452 0.00257 0.01058 0.01279 0.01910 0.02555 0.03235 0.03768 0.04181 0.05020 0.05616 0.06191 0.06693 0.07273 0.07502 0.07962 0.08400 0.08923 0.09948 0.10683 0.10800 0.11309 0.12102 0.12482 0.13857 0.14392 0.15274 0.15779 0.16104 0.17012 0.17848 0.18473 0.19240 0.20730 0.20917 0.21235 0.22707 0.23721 0.24427 0.25614 0.27956 0.29559 0.29970 0.30500 0.32467 0.33424 0.34088 0.35351 0.35502 0.36353 0.36574 0.37196 0.37811 0.38192 0.39368 0.39934 0.40083 0.41088 0.42081 0.43159 0.45220 0.46545 0.47050 0.48589 0.49192 0.49833 0.50721 0.51896 0.53118 0.53672 0.55818 0.56731 0.57655 0.58470 0.58917 0.60620 0.60844 0.62041 0.65320 0.66375 0.66926 0.67372 0.68959 0.70148 0.70757 0.73104 0.73512 0.74615 0.74770 0.77303 0.78644 0.79216 0.80639 0.81558 0.82836 0.83830 0.85351 0.86039 0.87657 0.88450 0.89392 0.90370 0.91167 0.91702 0.92581 0.93213 0.93501 0.95815 0.96019 0.97776 0.98143 0.99036 1.00238 1.00263 1.01529 1.02218 1.03140 1.03957 1.04710 1.05801 1.06573 1.07046 1.08123 1.09254 1.10685 1.11160 1.11566 1.12979 1.15460 1.16141 1.16308 1.17275 1.18487 1.18731 1.20003 1.20334 1.21870 1.22259 1.22449 1.24456 1.25166 1.26758 1.27532 1.28259 1.29777 1.30009 1.31343 1.32483 1.34047 1.34775 1.36373 1.36825 1.38498 1.39224 1.40271 1.41907 1.43620 1.43855 1.44752 1.45497 1.48735 1.49077 1.50440 1.51723 1.52313 1.54372 1.56294 1.57186 1.57799 1.59822 1.61733 1.64381 1.67160 1.68834 1.69231 1.70966 1.75602 1.78341 1.81069 1.84962 1.88106 1.88144 1.90635 1.97454 2.03900 2.04773 2.09271 2.09773 2.12051 2.14333 2.15134 2.18513 2.20091 2.34560 2.42015 2.46528 2.47521 2.53301 2.55328 2.57426 2.59041 2.60331 2.61677 2.63303 2.67003 2.67168 2.67705 2.71041 2.75322 2.80782 2.83236 2.84667 2.89147 2.90274 2.91632 2.98478 3.00978 3.01371 3.03507 3.03954 3.10511 3.11633 3.11920 3.13792 3.14903 3.16038 3.16668 3.19522 3.19812 3.21797 3.23078 3.23449 3.25266 3.25908 3.27032 3.28043 3.28794 3.29600 3.33101 3.34636 3.37292 3.38823 3.39839 3.40540 3.47044 3.55521 3.61978 3.63002 3.65104 3.66398 3.67904 3.78787 3.80563 3.80773 3.81787 3.85424 3.87446 3.89335 3.89577 3.91854 3.92979 3.97097 3.98200 4.04131 4.06112 4.11263 4.13319 4.14460 4.15597 4.16612 4.20182 4.20930 4.39544 4.42225 4.44372 4.46366 4.49484 4.49927 4.51533 4.52772 4.55020 4.56130 4.58451 4.60031 4.61709 4.62964 4.63443 4.64420 4.65392 4.66711 4.69695 4.73835 4.75248 4.77307 4.78454 4.82985 4.83249 4.84164 4.84756 4.85633 4.88486 4.90123 4.91631 4.92384 4.93546 4.95942 4.98110 4.99117 5.01959 5.03915 5.06545 5.07071 5.07550 5.08399 5.09148 5.09767 5.11505 5.12615 5.13494 5.14422 5.15936 5.18343 5.21279 5.23241 5.24321 5.27212 5.30219 5.30868 5.31335 5.32356 5.32524 5.34624 5.35867 5.37733 5.40810 5.43701 5.43766 5.44034 5.44990 5.48123 5.49352 5.56161 5.59837 5.61855 5.64641 5.64865 5.66671 5.68703 5.72334 5.73234 5.78046 6.04123 6.24908 6.30230 6.32377 6.39263 6.42060 6.44455 6.50439 6.50977 6.51083 6.51522 6.53378 6.54707 6.54930 6.56841 6.62029 6.63080 6.65767 6.66543 6.73936 6.75401 6.77123 6.79412 6.82112 6.86083 6.86939 6.87536 6.88547 6.88653 6.89957 6.90652 6.93786 6.97424 7.02241 7.04194 7.09595 7.21749 7.22450 7.28450 7.32034 7.32971 7.55420 7.89207 7.91250 14.18550 14.18779 14.20278 14.20338 14.21821 14.22340 14.22536 14.24573 14.24731 14.26744 14.27880 14.29106 14.30326 14.31444 14.32729 14.35073 14.35443 14.46558 14.53212 14.53966 14.54526 14.55634 14.59903 14.67786 14.78695 14.80932 14.88688 14.91081 14.91680 14.94934 15.87583 19.20484 19.21039 19.21758 19.22909 19.24433 19.25795 19.27273 19.27457 19.34670 19.36715 19.40093 19.41489 19.47391 19.48680 19.50430 49.81313 49.82892 49.86604 49.87529 49.89825 49.96961 66.84608 66.93310 66.94633 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 1.168262 -0.344846 -0.469655 -0.415216 -0.844710 0.329432 0.659625 0.253484 0.276478 0.275391 -0.654327 0.240057 -0.571573 0.543425 0.474381 0.545835 -0.561119 0.319183 -0.498129 0.254229 -0.580788 0.330310 0.270270 1.00000 -2.3382 1.0504 -0.1410 2.5672 24.9247 -37.5291 -52.3266 -0.7254 7.0697 -1.9014 46.5684 -15.8854 -30.6830 -0.7254 7.0697 -1.9014 -183.2717 33.7390 -10.6528 42.8302 -25.1471 -57.9576 -30.5645 0.4373 20.7825 -0.4393 -295.9716 -294.5626 -275.3516 -117.5950 387.4230 74.7138 10.3029 65.3358 -6.8272 -346.6569 -364.0010 -119.6604 -0.7911 6.3229 -9.9252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441148 RMSD=6.405e-09 Dipole=0.6609959,-0.1813665,-0.7418416 Quadrupole=26.1674734,-22.6849812,-3.4824922,-5.9998649,-17.5894872,2.8436242 PG=C01 [X(B1F3H13O6)] 0 0.015399753 -0.1549553287 0.5289075307 0 -0.5613349326 -0.3690739878 1.7768330087 0 -0.5967942308 -0.9231150748 -0.4663705953 0 -0.0285565922 1.2023055961 0.171374544 0 1.4723236308 -0.5588821634 0.6369770079 0 -1.5932557542 2.013361842 0.238290371 0 2.0016702387 -0.8664651588 -0.2490051976 0 5.7144892181 -0.3072626576 -2.2497044609 0 -3.236830312 1.2983045674 3.5195724035 0 -3.7831423879 -0.1900646984 -1.6779932382 0 2.7100091991 -1.2791925687 -1.3352886925 0 2.2532885001 -1.7002772087 -2.0709063069 0 -2.5638032361 1.9727039999 0.3957736549 0 -2.6845201183 1.7365887084 1.3922670242 0 3.4809764296 -0.7641088736 -1.6824685213 0 -2.9152526727 1.1937174348 -0.1827029005 0 -2.5926660567 1.2706246564 2.8046578068 0 -1.9890292094 0.5259806336 2.9364858952 0 4.819574418 0.0495419774 -2.2445220763 0 4.876184432 0.9583722617 -2.558220914 0 -3.2065578865 -0.0733204263 -0.9155827608 0 -2.4316488925 -0.6509597235 -1.0067378909 0 1.6680412153 -1.1245863005 1.3947293684