Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF42 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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141273/Gau-359.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141273/" 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/ CONF42 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4138 1.3797 1.3799 1.5055 1.6115 1.1318 0.9641 0.9932 1.2591 0.9609 0.9618 0.9632 0.9629 1.0002 1.0318 1.0311 1.4822 1.5973 1.487 0.9641 0.9601 0.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 109.1451 110.3157 107.4521 112.5611 110.1747 107.0538 117.8918 121.725 115.7974 113.161 161.1063 112.5018 116.3547 108.1164 106.2187 106.7665 110.253 119.2645 107.5097 112.1433 119.148 106.6707 122.426 112.9267 107.8414 122.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 1 10 1 21 1 -1 -1 -1 -1 -2 -2 -2 -2 181.3682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3681 180.7341 172.3747 179.6465 180.9101 183.3286 182.0396 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -64.7397 59.4267 175.7991 -132.4315 83.2359 108.7674 -35.5652 -13.9338 -158.2664 13.4654 -23.8263 102.117 121.5356 -112.521 50.4782 -67.1774 134.7105 -4.2812 -97.6449 123.3634 99.4984 -26.4804 -147.1965 86.8248 30.8696 161.2328 -82.0752 48.288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.2651152062 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= 1.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00056 0.00110 0.00129 0.00194 0.00212 0.00259 0.00374 0.00641 0.00724 0.00875 0.01171 0.01577 0.01708 0.02080 0.02644 0.03185 0.03422 0.03773 0.04078 0.04434 0.04474 0.05199 0.05430 0.07676 0.08417 0.08790 0.10666 0.11289 0.11542 0.12220 0.13041 0.13561 0.14352 0.14676 0.14894 0.15435 0.15890 0.16091 0.16354 0.17613 0.17993 0.21508 0.25818 0.28346 0.29398 0.36975 0.40364 0.41262 0.44028 0.45612 0.47301 0.48013 0.49461 0.54600 0.54827 0.54925 0.54994 0.55179 0.55319 0.55433 0.56631 0.86861 -4.01748240e-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 2.65361 2.63208 2.63984 2.86370 3.34040 2.03667 1.82497 1.85901 2.56898 1.82061 1.82037 1.83264 1.81954 1.87123 1.95219 1.94942 2.81044 3.14309 2.82309 1.83152 1.82001 1.81928 1.94341 1.91581 1.87846 1.95166 1.86665 1.90548 2.06318 2.08074 1.99084 1.95942 2.60701 2.09043 2.12450 1.90568 1.85974 1.84650 1.90467 2.22540 1.90731 1.96337 2.17564 1.86859 2.23793 1.98658 1.91420 2.25733 3.17745 2.97155 3.18326 2.93738 3.16077 3.19523 3.14028 3.19250 -0.98824 1.18247 -3.02878 -1.43701 2.46395 2.75618 0.37396 0.64154 -1.74068 -0.05910 -0.52488 1.98932 1.87083 -1.89816 1.05622 -0.96950 2.01532 -1.06807 -1.68780 1.51199 1.90828 -0.53095 -2.43939 1.40456 0.70418 -3.02203 -1.23727 1.31971 -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 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00004 -0.00002 -0.00005 0.00006 -0.00029 -0.00004 0.00000 0.00002 0.00006 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00011 -0.00001 0.00020 0.00031 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00003 -0.00003 0.00003 -0.00020 -0.00009 -0.00006 -0.00001 0.00028 0.00014 0.00007 -0.00001 0.00005 0.00003 0.00002 -0.00016 -0.00001 0.00002 0.00005 0.00001 -0.00004 0.00016 0.00006 0.00028 -0.00000 0.00003 0.00000 -0.00013 -0.00001 0.00001 -0.00021 -0.00007 -0.00039 -0.00035 -0.00034 -0.00006 0.00016 -0.00004 0.00018 -0.00007 0.00014 0.00103 0.00059 0.00095 0.00037 0.00073 -0.00070 -0.00076 -0.00067 -0.00107 -0.00027 -0.00067 -0.00012 0.00013 -0.00004 0.00020 -0.00022 0.00085 -0.00025 0.00082 -0.00001 0.00000 0.00003 -0.00002 -0.00017 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00007 0.00003 0.00024 -0.00027 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00010 -0.00019 0.00000 0.00003 -0.00011 0.00004 -0.00014 -0.00003 0.00001 0.00005 0.00002 0.00010 -0.00001 -0.00014 0.00006 -0.00005 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00019 -0.00021 -0.00022 0.00001 0.00019 -0.00002 0.00017 -0.00001 0.00017 0.00043 -0.00015 -0.00040 -0.00033 -0.00058 -0.00021 -0.00026 0.00014 0.00026 -0.00006 0.00007 -0.00031 -0.00019 -0.00025 -0.00013 0.00004 -0.00004 -0.00002 -0.00010 0.00003 -0.00002 -0.00002 0.00004 -0.00046 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00002 0.00044 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00002 0.00004 -0.00010 -0.00029 -0.00006 0.00002 0.00018 0.00018 -0.00006 -0.00004 0.00006 0.00008 0.00004 -0.00006 -0.00002 -0.00012 0.00010 -0.00004 -0.00005 0.00011 0.00008 0.00026 -0.00001 0.00001 -0.00001 -0.00008 -0.00004 0.00003 -0.00020 -0.00006 -0.00058 -0.00056 -0.00056 -0.00006 0.00035 -0.00006 0.00035 -0.00009 0.00032 0.00146 0.00044 0.00055 0.00003 0.00014 -0.00090 -0.00102 -0.00053 -0.00081 -0.00032 -0.00060 -0.00043 -0.00006 -0.00029 0.00007 -0.00018 0.00081 -0.00027 0.00071 2.65364 2.63206 2.63982 2.86374 3.33994 2.03665 1.82497 1.85904 2.56903 1.82062 1.82038 1.83261 1.81955 1.87119 1.95219 1.94939 2.81045 3.14353 2.82313 1.83152 1.82001 1.81927 1.94343 1.91578 1.87842 1.95167 1.86663 1.90551 2.06308 2.08045 1.99078 1.95944 2.60718 2.09061 2.12444 1.90564 1.85980 1.84658 1.90471 2.22534 1.90729 1.96324 2.17574 1.86855 2.23788 1.98670 1.91427 2.25759 3.17744 2.97157 3.18325 2.93731 3.16073 3.19526 3.14008 3.19244 -0.98883 1.18190 -3.02934 -1.43707 2.46430 2.75612 0.37431 0.64146 -1.74036 -0.05764 -0.52444 1.98987 1.87086 -1.89801 1.05532 -0.97052 2.01480 -1.06887 -1.68812 1.51139 1.90786 -0.53101 -2.43968 1.40463 0.70400 -3.02122 -1.23754 1.32042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001667 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.935084e-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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4042 1.3928 1.3969 1.5154 1.7677 1.0778 0.9657 0.9837 1.3594 0.9634 0.9633 0.9698 0.9629 0.9902 1.0331 1.0316 1.4872 1.6632 1.4939 0.9692 0.9631 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 111.3489 109.7678 107.6276 111.8218 106.951 109.1757 118.2115 119.2173 114.0666 112.2666 149.3705 119.773 121.7248 109.1871 106.5553 105.7967 109.1296 127.506 109.2806 112.4927 124.6551 107.0621 128.2241 113.8229 109.6753 129.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 1 10 1 21 -1 -1 -1 -1 -2 -2 -2 182.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2574 182.3876 168.2997 181.0987 183.0731 179.9246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 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 -56.6222 67.7504 -173.5364 -82.3347 141.174 157.9177 21.4264 36.7577 -99.7336 -3.3863 -30.0734 113.9796 107.1905 -108.7565 60.5171 -55.5482 115.4696 -61.1958 -96.7038 86.6308 109.3365 -30.4211 -139.7668 80.4755 40.3464 -173.1495 -70.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195156564 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:.1983,.3222,-.4994;-.8098,-.4794,-1.0826;-.0784,1.6504,-.7498;.3073,.0491,.8488;1.507,-.0644,-1.1354;-2.3085,-.3434,-.5064;2.4317,-.2702,-.5163;5.052,-3.2428,.4295;-3.7072,2.7745,-1.3139;-1.4403,-.17,2.4553;3.4762,-.5051,.1465;3.4688,-.078,1.0095;-3.0984,.0046,-.015;-3.1789,1.0017,-.268;3.7113,-1.4682,.2781;-2.8901,-.093,.9901;-3.1215,2.4381,-.6292;-2.2265,2.7224,-.8476;4.1361,-2.9823,.5584;3.5966,-3.7275,.2842;-2.396,-.2647,2.382;-2.7954,.1948,3.1257;1.7025,.355,-1.9812; 0.000000 1.413792 0.000000 1.379655 2.276327 0.000000 1.379859 2.292913 2.295269 0.000000 1.505548 2.354191 2.367037 2.321462 0.000000 2.593689 1.611471 3.001329 2.972084 3.877062 0.000000 2.310754 3.297246 3.169273 2.545315 1.131770 4.740859 0.000000 6.093521 6.654590 7.187218 5.790090 5.011863 7.966198 4.073926 0.000000 4.682961 4.363080 3.840563 5.312343 5.939620 3.511352 6.898790 10.769023 0.000000 3.414237 3.606910 3.929460 2.383860 4.646546 3.091189 4.881863 7.462962 5.292931 0.000000 3.441808 4.458754 4.252589 3.292736 2.390643 5.823680 1.259053 3.171564 8.030519 5.441894 0.000000 3.624000 4.779582 4.320345 3.168175 2.906841 5.978842 1.854844 3.585974 8.064140 5.118420 0.962934 0.000000 3.347181 2.571363 3.516939 3.513826 4.740208 0.993214 5.559617 8.784798 3.119287 2.980285 6.596277 6.647192 0.000000 3.452580 2.910298 3.203997 3.782562 4.883237 1.619758 5.758315 9.287068 2.125051 3.436776 6.836037 6.854881 1.031827 0.000000 4.018868 4.823817 5.014425 3.770292 2.971167 6.174051 1.924464 2.229282 8.693063 5.741411 1.000159 1.589497 6.973300 7.339799 0.000000 3.453831 2.961952 3.737906 3.203679 4.883932 1.624930 5.533765 8.562303 3.768027 2.062695 6.435132 6.358996 1.031064 1.692430 6.780591 0.000000 3.938845 3.749818 3.145635 4.432575 5.285940 2.900441 6.179454 10.009955 0.961830 4.375140 7.265838 7.242077 2.509878 1.482199 7.922673 3.013557 0.000000 3.429542 3.509073 2.402695 4.055144 4.667752 3.085795 5.546595 9.496934 1.553249 4.460138 6.627608 6.612702 2.973160 2.050276 7.354311 3.426883 0.964095 0.000000 5.248350 5.780946 6.398105 4.892235 4.277314 7.044959 3.378631 0.960868 9.907784 6.527166 2.596497 3.013942 7.847869 8.370436 1.597293 7.609392 9.135830 8.660447 0.000000 5.344423 5.642220 6.595248 5.039998 4.449752 6.851863 3.735068 1.540860 9.908379 6.537584 3.227662 3.723142 7.670819 8.281141 2.262213 7.468987 9.164132 8.763045 0.960059 0.000000 3.921364 3.816499 4.341297 3.123634 5.257900 2.890789 5.630907 8.255549 4.961387 0.963210 6.287903 6.026206 2.512265 3.039562 6.570652 1.486962 4.110759 4.402481 7.306150 7.232093 0.000000 4.703100 4.701781 4.951730 3.851223 6.060870 3.703874 6.387690 8.981511 5.214956 1.555233 6.978357 6.617621 3.160996 3.509271 7.294542 2.156983 4.386041 4.743346 8.045540 8.019716 0.961099 0.000000 2.111762 2.795551 2.523135 3.170015 0.964106 4.330269 1.751780 5.474982 5.963587 5.462129 2.900460 3.500233 5.199748 5.213535 3.530449 5.488274 5.425662 4.725097 4.848664 5.038531 6.018243 6.807098 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:.0274,-.6438,.0467;-.5699,-.3518,1.2944;-.7728,-1.5328,-.641;.2547,.5196,-.6596;1.3719,-1.2622,.3233;-1.9856,.4179,1.2908;2.3069,-.9186,-.2138;5.9269,.8237,.4619;-4.5497,-1.6342,.0481;-1.2302,2.3536,-.9979;3.3634,-.557,-.7954;3.1917,-.1412,-1.6468;-2.8429,.8069,.9743;-3.3283,.0552,.4605;3.9745,.04,-.2753;-2.6011,1.5782,.3341;-3.8695,-1.0723,-.335;-3.1726,-1.648,-.6702;4.9864,1.0196,.4782;4.7969,1.3889,1.3439;-2.0637,2.6118,-.59;-2.6076,3.0236,-1.2669;1.3682,-2.2079,.5108; 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0.000000 1.404229 0.000000 1.392835 2.309956 0.000000 1.396944 2.291329 2.310404 0.000000 1.515407 2.357360 2.338209 2.374573 0.000000 2.728243 1.767665 3.071049 3.156025 4.033152 0.000000 2.247769 2.902542 3.312568 2.624632 1.077757 4.604012 0.000000 6.324364 6.343819 7.441581 6.607770 5.133366 7.956378 4.251057 0.000000 4.541182 4.489619 3.532260 5.156931 5.734937 3.639920 6.706107 10.600009 0.000000 3.001634 3.275649 3.535689 1.953204 4.271190 3.057691 4.488111 8.144269 5.087855 0.000000 3.460880 3.946626 4.617793 3.462766 2.436720 5.577664 1.359447 3.287486 7.987610 5.124999 0.000000 3.763102 4.275591 4.971509 3.393302 3.040715 5.747062 2.018704 3.735832 8.286117 4.827035 0.962861 0.000000 3.359956 2.661773 3.449322 3.566213 4.785848 0.983747 5.388855 8.878276 3.230433 2.975208 6.367191 6.457607 0.000000 3.380439 2.957874 3.044551 3.749517 4.809124 1.616819 5.570657 9.298005 2.210039 3.356701 6.686214 6.848641 1.033052 0.000000 4.144508 4.371580 5.332349 4.281206 3.073209 6.009321 2.060176 2.348825 8.600748 5.864917 0.990212 1.591956 6.865550 7.249355 0.000000 3.355930 2.923111 3.584847 3.143213 4.831088 1.607626 5.315400 8.880170 3.793005 2.083899 6.184476 6.127697 1.031591 1.682213 6.759675 0.000000 3.697744 3.702732 2.789217 4.219791 4.987854 2.894319 5.911401 9.867157 0.963300 4.142613 7.158267 7.404321 2.510597 1.487218 7.799563 2.966187 0.000000 3.113968 3.391966 1.985250 3.774554 4.266209 3.080335 5.243318 9.271206 1.576023 4.113496 6.535742 6.839978 2.965930 2.062530 7.206318 3.341706 0.969197 0.000000 5.530099 5.465752 6.710158 5.801944 4.453793 7.039744 3.568367 0.963428 9.800390 7.277364 2.652923 3.110068 7.958256 8.414375 1.663250 7.956159 9.049998 8.499141 0.000000 5.843527 5.544663 7.053943 6.170303 4.911869 7.000652 4.115407 1.549278 9.931807 7.510107 3.344939 3.759572 7.935862 8.462093 2.382492 7.993968 9.203530 8.727773 0.963106 0.000000 3.599214 3.563865 4.025552 2.785105 4.975054 2.839724 5.250052 8.797543 4.891221 0.969790 5.909756 5.634654 2.512010 3.015434 6.578634 1.493915 3.999624 4.196885 7.895887 8.032297 0.000000 4.463677 4.521143 4.791293 3.525886 5.815174 3.728331 6.055252 9.574779 5.380438 1.579879 6.644025 6.277602 3.256365 3.675507 7.343515 2.232011 4.543751 4.810720 8.685668 8.841825 0.962721 0.000000 2.103020 3.139589 2.392919 2.918843 0.965730 4.709954 1.697929 5.516741 5.827852 4.830320 2.926948 3.557720 5.384853 5.244156 3.594962 5.443477 5.153701 4.315014 4.963496 5.518754 5.573803 6.361157 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:-.073,-.5238,-.2997;-.2154,-.1242,1.039;-1.0158,-1.4896,-.6435;-.1445,.5928,-1.1362;1.2914,-1.1672,-.4439;-1.782,.5071,1.5605;2.1571,-.5399,-.5807;6.1251,-.0283,.8562;-4.2986,-1.9339,.5823;-1.52,1.9792,-1.1067;3.2771,.2072,-.769;3.2162,1.0541,-1.2231;-2.7039,.7711,1.3409;-3.1721,-.0732,.9731;3.992,.2551,-.0855;-2.6238,1.4693,.5857;-3.6426,-1.299,.2748;-2.9227,-1.7723,-.1691;5.2339,.2991,1.02;5.2081,.6033,1.9334;-2.227,2.3485,-.5551;-2.7669,2.949,-1.0792;1.3035,-1.9391,-1.024; 1.4024878 0.3734125 0.3485341 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. 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= 1.83D-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 8.03639594e-01 2.48325526e-01 -2.39587574e-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 0.004640424 -0.000982527 -0.003197017 -0.004070481 -0.004725071 -0.002823497 -0.003412869 0.007288067 -0.001770815 -0.000448455 -0.002246669 0.008338578 0.001245887 0.000203420 -0.001885465 -0.001084990 -0.000374486 -0.000136541 -0.002770871 0.000487851 -0.000784930 0.003638570 -0.001259678 0.000074641 -0.002234142 0.002186807 -0.001527982 0.004880079 0.000249843 -0.000136985 0.001904788 -0.000803864 0.001189303 0.000701640 0.001128525 0.001924915 0.000159208 -0.000175615 0.000328755 0.000014239 -0.002051757 0.000743723 0.000005161 0.001159700 0.000129721 -0.000930192 0.000381000 -0.002336853 -0.000583373 -0.001194718 0.000813862 0.004685065 0.001270710 -0.000427822 -0.000414585 0.002355345 0.000073406 -0.002419300 -0.003490998 -0.000367368 -0.000926383 -0.000558743 -0.001154848 -0.001560442 0.000543637 0.003165850 -0.001018979 0.000609221 -0.000232629 0.008338578 0.002343163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902068696778 -783.902069124999 -0.000000428221 -783.902069122889 0.000000002110 -783.902069131832 -0.000000008942 -783.902069131935 -0.000000000103 -783.902069131978 -0.000000000043 -783.902069132 6 7.815341950770e+02 -3.167097580424e+03 9.414697662285e+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) PT12270.300S Wed Jun 28 09:10:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.037473 -0.419019 -0.382183 -0.442827 -0.775314 0.368138 0.606370 0.316913 0.322136 0.320804 -0.658807 0.305969 -0.602512 0.497840 0.492655 0.515020 -0.581206 0.326427 -0.603842 0.309874 -0.584165 0.318773 0.311483 1.00000 -24.79356 -24.79166 -24.78838 -19.34125 -19.32503 -19.29531 -19.29253 -19.28888 -19.27961 -7.01558 -1.35175 -1.30850 -1.30484 -1.24745 -1.22182 -1.18403 -1.17950 -1.17893 -1.16389 -0.75205 -0.74906 -0.74457 -0.73378 -0.70863 -0.70770 -0.70627 -0.68963 -0.67914 -0.65434 -0.64591 -0.60331 -0.59129 -0.56886 -0.56272 -0.55947 -0.55397 -0.54635 -0.53923 -0.53352 -0.52722 -0.51547 -0.50831 -0.49007 -0.48812 -0.48633 -0.47131 -0.13575 -0.12083 -0.10517 -0.09786 -0.07460 -0.07235 -0.04043 -0.03397 -0.03000 -0.01654 -0.00528 -0.00199 0.00496 0.01186 0.01430 0.01947 0.02767 0.03688 0.03948 0.04434 0.05197 0.05836 0.06452 0.06694 0.07478 0.07739 0.08143 0.09093 0.09350 0.10622 0.11453 0.11751 0.12208 0.12633 0.13404 0.14711 0.14951 0.15642 0.15906 0.16448 0.17840 0.18106 0.19194 0.20127 0.20689 0.22716 0.22844 0.23629 0.24358 0.25699 0.28778 0.30141 0.33374 0.33601 0.34550 0.35579 0.36732 0.36820 0.37531 0.37854 0.38997 0.39737 0.41075 0.41866 0.42133 0.43117 0.44592 0.46338 0.46606 0.48128 0.48808 0.50502 0.52405 0.62717 0.75625 0.76878 0.78795 0.79266 0.80896 0.81825 0.83312 0.84290 0.84499 0.86062 0.87037 0.87486 0.88339 0.88924 0.90126 0.90749 0.91315 0.92820 0.95572 1.00916 1.06288 1.08604 1.11381 1.11817 1.12674 1.12936 1.14081 1.15795 1.18077 1.19606 1.20030 1.22737 1.23404 1.25225 1.25824 1.26709 1.27260 1.28399 1.29119 1.30293 1.30554 1.31765 1.33022 1.34350 1.35745 1.36515 1.38069 1.38951 1.39811 1.42752 1.44712 1.47320 1.48340 1.49458 1.54535 1.56106 1.57765 1.60395 1.67269 1.71182 1.71872 1.73055 1.78665 1.79751 1.83994 1.85092 1.86108 1.88008 1.89971 1.92237 1.93554 1.95978 2.00604 2.02938 2.08416 2.09271 2.10248 2.12456 2.13628 2.18520 2.20411 2.21361 2.24870 2.26583 2.32039 2.33538 2.34883 2.42701 2.45990 2.50886 2.51741 2.54561 2.58720 2.59340 2.67796 2.70100 2.92213 2.97552 2.97951 2.98456 2.99038 2.99357 3.01255 3.03575 3.07437 3.08313 3.09538 3.11768 3.13530 3.16461 3.18981 3.20212 3.31194 3.43965 3.54344 3.55915 3.56356 3.57701 3.61078 3.62991 3.65005 3.65584 3.65854 3.67196 3.68169 3.69309 3.70102 3.71808 3.72712 3.75141 3.75317 3.76005 3.76689 3.82643 3.84073 3.95080 4.10111 4.11868 4.23882 4.50149 4.52130 4.78844 4.79240 4.79711 4.81942 4.87901 4.94948 5.12734 5.14172 5.20798 5.21788 5.33484 5.47826 5.48103 5.48969 5.51835 5.54057 5.63579 5.74175 6.15864 6.16266 6.24139 6.25833 6.32596 6.34632 6.41845 6.47090 6.48504 14.39496 49.70005 49.70624 49.73479 49.73988 49.74468 49.77937 66.68213 66.69329 66.70263 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 1.036741 -0.374411 -0.455644 -0.409464 -0.758263 0.336876 0.620840 0.314469 0.338572 0.329002 -0.727800 0.311082 -0.500367 0.482947 0.503486 0.484333 -0.614279 0.336259 -0.627337 0.316402 -0.627875 0.337821 0.346608 1.00000 8.86437090e-01 1.44141554e-01 6.03624099e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2531 0.3664 0.1534 2.2878 23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394 45.5112 -17.2811 -28.2302 3.2622 5.9409 -3.5394 194.1996 2.5661 6.8819 -42.2284 -5.5214 69.2558 22.7432 10.3078 -22.5617 26.3214 -379.4989 -387.6323 -275.0409 164.9793 340.7980 -28.9392 -43.9114 66.3424 -3.8269 -319.5284 -328.8412 -101.8615 -52.0266 15.1519 13.8770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020691 4.91E-9 7.937E-6 19.8470942,-7.0234309,-12.8236633,-24.429895,-1.5480432,-2.1227635 C01 [X(B1F3H13O6)] 0.7459091 -0.4964015 0.0860015 0.000009232 -0.000013677 -0.000009002 -0.000016136 0.000011866 -0.000001895 0.000001134 0.000002920 -0.000000159 -0.000002556 0.000000998 0.000012198 0.000001563 0.000007092 -0.000009846 0.000016628 -0.000012640 0.000003562 -0.000007623 -0.000003751 0.000000261 0.000002178 -0.000008669 -0.000002673 0.000002950 0.000004551 -0.000001470 -0.000003260 -0.000002010 -0.000000500 0.000004496 0.000000125 0.000007369 0.000002159 -0.000003435 0.000003471 -0.000000815 -0.000000543 -0.000016828 0.000006944 0.000005819 -0.000002423 -0.000013793 0.000013632 0.000003948 0.000006777 0.000004015 0.000028724 -0.000016340 0.000000145 -0.000002871 0.000007456 -0.000003323 0.000003413 0.000003544 0.000005540 0.000001122 0.000003483 -0.000004072 -0.000002593 -0.000010501 -0.000002996 -0.000016999 0.000001629 -0.000002979 0.000000280 0.000000853 0.000001394 0.000002912 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:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF42 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:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; Optimization basicity/ CONF42 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/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4042 1.3928 1.3969 1.5154 1.7677 1.0778 0.9657 0.9837 1.3594 0.9634 0.9633 0.9698 0.9629 0.9902 1.0331 1.0316 1.4872 1.6632 1.4939 0.9692 0.9631 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 22 111.3489 109.7678 107.6276 111.8218 106.951 109.1757 118.2115 119.2173 114.0666 112.2666 149.3705 119.773 121.7248 109.1871 106.5553 105.7967 109.1296 127.506 109.2806 112.4927 124.6551 107.0621 128.2241 113.8229 109.6753 129.3353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 1 10 1 21 1 -1 -1 -1 -1 -2 -2 -2 -2 182.0547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2574 182.3876 168.2997 181.0987 183.0731 179.9246 182.9169 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -56.6222 67.7504 -173.5364 -82.3347 141.174 157.9177 21.4264 36.7577 -99.7336 -3.3863 -30.0734 113.9796 107.1905 -108.7565 60.5171 -55.5482 115.4696 -61.1958 -96.7038 86.6308 109.3365 -30.4211 -139.7668 80.4755 40.3464 -173.1495 -70.8902 75.614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00045 0.00085 0.00089 0.00096 0.00123 0.00164 0.00203 0.00331 0.00417 0.00492 0.00788 0.00993 0.01125 0.01446 0.01712 0.01970 0.02031 0.02303 0.02770 0.02859 0.03032 0.03145 0.03267 0.03536 0.03575 0.03990 0.04513 0.04648 0.04959 0.05146 0.06481 0.07668 0.08020 0.08888 0.09099 0.09707 0.09799 0.10375 0.10415 0.11289 0.13485 0.15410 0.18049 0.25572 0.28334 0.29433 0.30075 0.33129 0.36222 0.39615 0.40329 0.44629 0.44846 0.50774 0.51110 0.52698 0.53481 0.53739 0.53842 0.53947 0.53968 0.82589 Angle between quadratic step and forces= 73.53 degrees. 1 2 3 0.00170128 0.00000197 0.00000000 0.00000063 0.00000002 0.00000002 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 2.65361 2.63208 2.63984 2.86370 3.34040 2.03667 1.82497 1.85901 2.56898 1.82061 1.82037 1.83264 1.81954 1.87123 1.95219 1.94942 2.81044 3.14309 2.82309 1.83152 1.82001 1.81928 1.94341 1.91581 1.87846 1.95166 1.86665 1.90548 2.06318 2.08074 1.99084 1.95942 2.60701 2.09043 2.12450 1.90568 1.85974 1.84650 1.90467 2.22540 1.90731 1.96337 2.17564 1.86859 2.23793 1.98658 1.91420 2.25733 3.17745 2.97155 3.18326 2.93738 3.16077 3.19523 3.14028 3.19250 -0.98824 1.18247 -3.02878 -1.43701 2.46395 2.75618 0.37396 0.64154 -1.74068 -0.05910 -0.52488 1.98932 1.87083 -1.89816 1.05622 -0.96950 2.01532 -1.06807 -1.68780 1.51199 1.90828 -0.53095 -2.43939 1.40456 0.70418 -3.02203 -1.23727 1.31971 -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 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00087 -0.00010 0.00001 0.00004 0.00026 0.00001 -0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00011 0.00010 0.00064 -0.00048 0.00003 0.00001 -0.00000 0.00004 -0.00002 -0.00007 -0.00003 0.00003 0.00006 0.00011 -0.00028 0.00002 -0.00003 0.00022 0.00032 -0.00034 -0.00003 -0.00003 0.00006 0.00003 0.00019 -0.00003 -0.00023 0.00027 -0.00011 -0.00015 -0.00005 0.00004 0.00030 0.00009 -0.00001 -0.00005 -0.00005 -0.00005 0.00006 -0.00011 0.00003 -0.00164 -0.00167 -0.00166 0.00095 0.00132 0.00092 0.00130 0.00091 0.00129 0.00339 -0.00054 -0.00065 -0.00083 -0.00094 -0.00229 -0.00233 0.00016 -0.00021 0.00016 -0.00022 -0.00027 -0.00007 -0.00020 -0.00001 -0.00003 0.00059 -0.00003 0.00059 0.00001 -0.00004 0.00005 -0.00001 -0.00087 -0.00010 0.00001 0.00004 0.00026 0.00001 -0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00011 0.00010 0.00064 -0.00048 0.00003 0.00001 -0.00000 0.00004 -0.00002 -0.00007 -0.00003 0.00003 0.00006 0.00011 -0.00028 0.00002 -0.00003 0.00022 0.00032 -0.00034 -0.00003 -0.00003 0.00006 0.00003 0.00019 -0.00003 -0.00023 0.00027 -0.00011 -0.00015 -0.00005 0.00004 0.00030 0.00009 -0.00001 -0.00005 -0.00005 -0.00005 0.00006 -0.00011 0.00003 -0.00164 -0.00167 -0.00166 0.00095 0.00132 0.00092 0.00130 0.00091 0.00129 0.00339 -0.00054 -0.00065 -0.00083 -0.00094 -0.00229 -0.00233 0.00016 -0.00021 0.00016 -0.00022 -0.00027 -0.00007 -0.00020 -0.00001 -0.00003 0.00059 -0.00003 0.00059 2.65362 2.63204 2.63989 2.86369 3.33953 2.03656 1.82497 1.85905 2.56925 1.82062 1.82037 1.83262 1.81955 1.87116 1.95217 1.94954 2.81054 3.14372 2.82261 1.83154 1.82002 1.81928 1.94344 1.91578 1.87839 1.95163 1.86668 1.90553 2.06329 2.08045 1.99086 1.95939 2.60722 2.09075 2.12416 1.90564 1.85971 1.84657 1.90470 2.22559 1.90727 1.96314 2.17591 1.86848 2.23779 1.98654 1.91423 2.25762 3.17754 2.97154 3.18322 2.93733 3.16072 3.19529 3.14017 3.19253 -0.98988 1.18079 -3.03044 -1.43606 2.46528 2.75710 0.37526 0.64245 -1.73939 -0.05571 -0.52542 1.98867 1.87000 -1.89910 1.05394 -0.97183 2.01549 -1.06828 -1.68764 1.51178 1.90802 -0.53102 -2.43960 1.40455 0.70414 -3.02144 -1.23730 1.32031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.004582 0.001703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.592048e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.2114648376 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) -0.0199148512 0.000000 1.404229 0.000000 1.392835 2.309956 0.000000 1.396944 2.291329 2.310404 0.000000 1.515407 2.357360 2.338209 2.374573 0.000000 2.728243 1.767665 3.071049 3.156025 4.033152 0.000000 2.247769 2.902542 3.312568 2.624632 1.077757 4.604012 0.000000 6.324364 6.343819 7.441581 6.607770 5.133366 7.956378 4.251057 0.000000 4.541182 4.489619 3.532260 5.156931 5.734937 3.639920 6.706107 10.600009 0.000000 3.001634 3.275649 3.535689 1.953204 4.271190 3.057691 4.488111 8.144269 5.087855 0.000000 3.460880 3.946626 4.617793 3.462766 2.436720 5.577664 1.359447 3.287486 7.987610 5.124999 0.000000 3.763102 4.275591 4.971509 3.393302 3.040715 5.747062 2.018704 3.735832 8.286117 4.827035 0.962861 0.000000 3.359956 2.661773 3.449322 3.566213 4.785848 0.983747 5.388855 8.878276 3.230433 2.975208 6.367191 6.457607 0.000000 3.380439 2.957874 3.044551 3.749517 4.809124 1.616819 5.570657 9.298005 2.210039 3.356701 6.686214 6.848641 1.033052 0.000000 4.144508 4.371580 5.332349 4.281206 3.073209 6.009321 2.060176 2.348825 8.600748 5.864917 0.990212 1.591956 6.865550 7.249355 0.000000 3.355930 2.923111 3.584847 3.143213 4.831088 1.607626 5.315400 8.880170 3.793005 2.083899 6.184476 6.127697 1.031591 1.682213 6.759675 0.000000 3.697744 3.702732 2.789217 4.219791 4.987854 2.894319 5.911401 9.867157 0.963300 4.142613 7.158267 7.404321 2.510597 1.487218 7.799563 2.966187 0.000000 3.113968 3.391966 1.985250 3.774554 4.266209 3.080335 5.243318 9.271206 1.576023 4.113496 6.535742 6.839978 2.965930 2.062530 7.206318 3.341706 0.969197 0.000000 5.530099 5.465752 6.710158 5.801944 4.453793 7.039744 3.568367 0.963428 9.800390 7.277364 2.652923 3.110068 7.958256 8.414375 1.663250 7.956159 9.049998 8.499141 0.000000 5.843527 5.544663 7.053943 6.170303 4.911869 7.000652 4.115407 1.549278 9.931807 7.510107 3.344939 3.759572 7.935862 8.462093 2.382492 7.993968 9.203530 8.727773 0.963106 0.000000 3.599214 3.563865 4.025552 2.785105 4.975054 2.839724 5.250052 8.797543 4.891221 0.969790 5.909756 5.634654 2.512010 3.015434 6.578634 1.493915 3.999624 4.196885 7.895887 8.032297 0.000000 4.463677 4.521143 4.791293 3.525886 5.815174 3.728331 6.055252 9.574779 5.380438 1.579879 6.644025 6.277602 3.256365 3.675507 7.343515 2.232011 4.543751 4.810720 8.685668 8.841825 0.962721 0.000000 2.103020 3.139589 2.392919 2.918843 0.965730 4.709954 1.697929 5.516741 5.827852 4.830320 2.926948 3.557720 5.384853 5.244156 3.594962 5.443477 5.153701 4.315014 4.963496 5.518754 5.573803 6.361157 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:-.073,-.5238,-.2997;-.2154,-.1242,1.039;-1.0158,-1.4896,-.6435;-.1445,.5928,-1.1362;1.2914,-1.1672,-.4439;-1.782,.5071,1.5605;2.1571,-.5399,-.5807;6.1251,-.0283,.8562;-4.2986,-1.9339,.5823;-1.52,1.9792,-1.1067;3.2771,.2072,-.769;3.2162,1.0541,-1.2231;-2.7039,.7711,1.3409;-3.1721,-.0732,.9731;3.992,.2551,-.0855;-2.6238,1.4693,.5857;-3.6426,-1.299,.2748;-2.9227,-1.7723,-.1691;5.2339,.2991,1.02;5.2081,.6033,1.9334;-2.227,2.3485,-.5551;-2.7669,2.949,-1.0792;1.3035,-1.9391,-1.024; 1.4024878 0.3734125 0.3485341 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= 1.83D-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 -783.902069131958 -783.902069132 1 7.815341975475e+02 -3.167097596795e+03 9.414697801295e+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 1.14D+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= 1.94D+00 1.90D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.79D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.92D-05 9.30D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 2.57D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.08D-11 1.43D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.76D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.315 2.505 61.650 0.246 -0.833 56.253 75.206 2.036 73.093 0.130 -0.428 69.579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2628.800S Wed Jun 28 09:15:40 2023 -24.79356 -24.79166 -24.78838 -19.34125 -19.32503 -19.29531 -19.29253 -19.28888 -19.27961 -7.01558 -1.35175 -1.30850 -1.30484 -1.24745 -1.22182 -1.18403 -1.17950 -1.17893 -1.16389 -0.75205 -0.74906 -0.74457 -0.73378 -0.70863 -0.70770 -0.70627 -0.68963 -0.67914 -0.65434 -0.64591 -0.60331 -0.59129 -0.56886 -0.56272 -0.55947 -0.55397 -0.54635 -0.53923 -0.53352 -0.52722 -0.51547 -0.50831 -0.49007 -0.48812 -0.48633 -0.47131 -0.13575 -0.12083 -0.10517 -0.09786 -0.07460 -0.07235 -0.04043 -0.03397 -0.03000 -0.01654 -0.00528 -0.00199 0.00496 0.01186 0.01430 0.01947 0.02767 0.03688 0.03948 0.04434 0.05197 0.05836 0.06452 0.06694 0.07478 0.07739 0.08143 0.09093 0.09350 0.10622 0.11453 0.11751 0.12208 0.12633 0.13404 0.14711 0.14951 0.15642 0.15906 0.16448 0.17840 0.18106 0.19194 0.20127 0.20689 0.22716 0.22844 0.23629 0.24358 0.25699 0.28778 0.30141 0.33374 0.33601 0.34550 0.35579 0.36732 0.36820 0.37531 0.37854 0.38997 0.39737 0.41075 0.41866 0.42133 0.43117 0.44592 0.46338 0.46606 0.48128 0.48808 0.50502 0.52405 0.62717 0.75625 0.76878 0.78795 0.79266 0.80896 0.81825 0.83312 0.84290 0.84499 0.86062 0.87037 0.87486 0.88339 0.88924 0.90126 0.90749 0.91315 0.92820 0.95572 1.00916 1.06288 1.08604 1.11381 1.11817 1.12674 1.12936 1.14081 1.15795 1.18077 1.19606 1.20030 1.22737 1.23404 1.25225 1.25824 1.26709 1.27260 1.28399 1.29119 1.30293 1.30554 1.31765 1.33022 1.34350 1.35745 1.36515 1.38069 1.38951 1.39811 1.42752 1.44712 1.47320 1.48340 1.49458 1.54535 1.56106 1.57765 1.60395 1.67269 1.71182 1.71872 1.73055 1.78665 1.79751 1.83994 1.85092 1.86108 1.88008 1.89971 1.92237 1.93554 1.95978 2.00604 2.02938 2.08416 2.09271 2.10248 2.12456 2.13628 2.18520 2.20411 2.21361 2.24870 2.26583 2.32039 2.33538 2.34883 2.42701 2.45990 2.50886 2.51741 2.54561 2.58720 2.59340 2.67796 2.70100 2.92213 2.97552 2.97951 2.98456 2.99038 2.99357 3.01255 3.03575 3.07437 3.08313 3.09538 3.11768 3.13530 3.16461 3.18981 3.20212 3.31194 3.43965 3.54344 3.55915 3.56356 3.57701 3.61078 3.62991 3.65005 3.65584 3.65854 3.67196 3.68169 3.69309 3.70102 3.71808 3.72712 3.75141 3.75317 3.76005 3.76689 3.82643 3.84073 3.95080 4.10111 4.11868 4.23882 4.50149 4.52130 4.78844 4.79240 4.79711 4.81942 4.87901 4.94948 5.12734 5.14172 5.20798 5.21788 5.33484 5.47826 5.48103 5.48969 5.51835 5.54057 5.63579 5.74175 6.15863 6.16266 6.24139 6.25833 6.32596 6.34632 6.41845 6.47090 6.48504 14.39496 49.70005 49.70624 49.73479 49.73988 49.74468 49.77937 66.68213 66.69329 66.70263 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 1.036742 -0.374411 -0.455644 -0.409464 -0.758263 0.336876 0.620840 0.314469 0.338572 0.329002 -0.727800 0.311082 -0.500367 0.482947 0.503486 0.484333 -0.614279 0.336260 -0.627337 0.316402 -0.627875 0.337821 0.346608 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 1.036742 -0.374411 -0.455644 -0.409464 0.209186 0.086768 0.803789 0.060553 0.003534 0.038949 1.00000 8.86437248e-01 1.44141392e-01 6.03623354e-02 7.03154637e+01 2.50526987e+00 6.16497390e+01 2.46210339e-01 -8.33186508e-01 5.62531997e+01 -4.3867 -0.0005 0.0008 0.0011 1.4541 2.3986 10.6851 18.0690 33.7550 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 -783.9020691 8.278E-10 7.942E-6 0.1723849 0.1923486 -783.7097205 -783.7087764 -783.7812831 19.8470948,-7.0234315,-12.8236633,-24.4298952,-1.5480432,-2.1227639 C01 [X(B1F3H13O6)] 0.7459093 -0.4964014 0.0860014 2.2203255 -0.1282973 0.0087506 0.0100554 1.7228616 -0.0454324 -0.1070586 -0.0066744 1.7983121 -0.9284506 -0.1770514 -0.037727 -0.2963171 -0.7540096 -0.1072923 -0.0493996 -0.1147433 -0.4761415 -0.7707015 0.240552 -0.1319143 0.2726488 -0.8308534 0.2460426 -0.1350346 0.2259339 -0.5613498 -0.6450968 0.0299009 0.092923 0.0043501 -0.4332455 -0.0414724 0.1662993 -0.0491819 -1.0521104 -1.4051808 0.4003366 -0.0588342 0.3903303 -0.6881747 0.157158 -0.0895249 0.2349376 -0.7217103 0.7576009 -0.0304088 -0.0761791 -0.0666777 0.3846016 0.0575516 -0.1101221 0.056255 0.3226551 1.0010642 -0.5940997 0.4319234 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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:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; 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/ CONF42 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 46 660.2114648376 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) -0.0199148512 0.000000 1.404229 0.000000 1.392835 2.309956 0.000000 1.396944 2.291329 2.310404 0.000000 1.515407 2.357360 2.338209 2.374573 0.000000 2.728243 1.767665 3.071049 3.156025 4.033152 0.000000 2.247769 2.902542 3.312568 2.624632 1.077757 4.604012 0.000000 6.324364 6.343819 7.441581 6.607770 5.133366 7.956378 4.251057 0.000000 4.541182 4.489619 3.532260 5.156931 5.734937 3.639920 6.706107 10.600009 0.000000 3.001634 3.275649 3.535689 1.953204 4.271190 3.057691 4.488111 8.144269 5.087855 0.000000 3.460880 3.946626 4.617793 3.462766 2.436720 5.577664 1.359447 3.287486 7.987610 5.124999 0.000000 3.763102 4.275591 4.971509 3.393302 3.040715 5.747062 2.018704 3.735832 8.286117 4.827035 0.962861 0.000000 3.359956 2.661773 3.449322 3.566213 4.785848 0.983747 5.388855 8.878276 3.230433 2.975208 6.367191 6.457607 0.000000 3.380439 2.957874 3.044551 3.749517 4.809124 1.616819 5.570657 9.298005 2.210039 3.356701 6.686214 6.848641 1.033052 0.000000 4.144508 4.371580 5.332349 4.281206 3.073209 6.009321 2.060176 2.348825 8.600748 5.864917 0.990212 1.591956 6.865550 7.249355 0.000000 3.355930 2.923111 3.584847 3.143213 4.831088 1.607626 5.315400 8.880170 3.793005 2.083899 6.184476 6.127697 1.031591 1.682213 6.759675 0.000000 3.697744 3.702732 2.789217 4.219791 4.987854 2.894319 5.911401 9.867157 0.963300 4.142613 7.158267 7.404321 2.510597 1.487218 7.799563 2.966187 0.000000 3.113968 3.391966 1.985250 3.774554 4.266209 3.080335 5.243318 9.271206 1.576023 4.113496 6.535742 6.839978 2.965930 2.062530 7.206318 3.341706 0.969197 0.000000 5.530099 5.465752 6.710158 5.801944 4.453793 7.039744 3.568367 0.963428 9.800390 7.277364 2.652923 3.110068 7.958256 8.414375 1.663250 7.956159 9.049998 8.499141 0.000000 5.843527 5.544663 7.053943 6.170303 4.911869 7.000652 4.115407 1.549278 9.931807 7.510107 3.344939 3.759572 7.935862 8.462093 2.382492 7.993968 9.203530 8.727773 0.963106 0.000000 3.599214 3.563865 4.025552 2.785105 4.975054 2.839724 5.250052 8.797543 4.891221 0.969790 5.909756 5.634654 2.512010 3.015434 6.578634 1.493915 3.999624 4.196885 7.895887 8.032297 0.000000 4.463677 4.521143 4.791293 3.525886 5.815174 3.728331 6.055252 9.574779 5.380438 1.579879 6.644025 6.277602 3.256365 3.675507 7.343515 2.232011 4.543751 4.810720 8.685668 8.841825 0.962721 0.000000 2.103020 3.139589 2.392919 2.918843 0.965730 4.709954 1.697929 5.516741 5.827852 4.830320 2.926948 3.557720 5.384853 5.244156 3.594962 5.443477 5.153701 4.315014 4.963496 5.518754 5.573803 6.361157 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:-.073,-.5238,-.2997;-.2154,-.1242,1.039;-1.0158,-1.4896,-.6435;-.1445,.5928,-1.1362;1.2914,-1.1672,-.4439;-1.782,.5071,1.5605;2.1571,-.5399,-.5807;6.1251,-.0283,.8562;-4.2986,-1.9339,.5823;-1.52,1.9792,-1.1067;3.2771,.2072,-.769;3.2162,1.0541,-1.2231;-2.7039,.7711,1.3409;-3.1721,-.0732,.9731;3.992,.2551,-.0855;-2.6238,1.4693,.5857;-3.6426,-1.299,.2748;-2.9227,-1.7723,-.1691;5.2339,.2991,1.02;5.2081,.6033,1.9334;-2.227,2.3485,-.5551;-2.7669,2.949,-1.0792;1.3035,-1.9391,-1.024; 1.4024878 0.3734125 0.3485341 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= 1.83D-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 -783.902069131955 -783.902069132 1 7.815341941638e+02 -3.167097595362e+03 9.414697820795e+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. PT34.200S Wed Jun 28 09:15:45 2023 -24.79356 -24.79166 -24.78838 -19.34125 -19.32503 -19.29531 -19.29253 -19.28888 -19.27961 -7.01558 -1.35175 -1.30850 -1.30484 -1.24745 -1.22182 -1.18403 -1.17950 -1.17893 -1.16389 -0.75205 -0.74906 -0.74457 -0.73378 -0.70863 -0.70770 -0.70627 -0.68963 -0.67914 -0.65434 -0.64591 -0.60331 -0.59129 -0.56886 -0.56272 -0.55947 -0.55397 -0.54635 -0.53923 -0.53352 -0.52722 -0.51547 -0.50831 -0.49006 -0.48812 -0.48633 -0.47131 -0.13575 -0.12083 -0.10517 -0.09786 -0.07460 -0.07235 -0.04043 -0.03397 -0.03000 -0.01654 -0.00528 -0.00199 0.00496 0.01186 0.01430 0.01947 0.02767 0.03688 0.03948 0.04434 0.05197 0.05836 0.06452 0.06694 0.07478 0.07739 0.08143 0.09093 0.09350 0.10622 0.11453 0.11751 0.12208 0.12633 0.13404 0.14711 0.14951 0.15642 0.15906 0.16448 0.17840 0.18106 0.19194 0.20127 0.20689 0.22716 0.22844 0.23629 0.24358 0.25699 0.28778 0.30141 0.33374 0.33601 0.34550 0.35579 0.36732 0.36820 0.37531 0.37854 0.38997 0.39737 0.41075 0.41866 0.42133 0.43117 0.44592 0.46338 0.46606 0.48128 0.48808 0.50502 0.52405 0.62717 0.75625 0.76878 0.78795 0.79266 0.80896 0.81825 0.83312 0.84290 0.84499 0.86062 0.87037 0.87486 0.88339 0.88924 0.90126 0.90749 0.91315 0.92820 0.95572 1.00916 1.06288 1.08604 1.11381 1.11817 1.12674 1.12936 1.14081 1.15795 1.18077 1.19606 1.20030 1.22737 1.23404 1.25225 1.25824 1.26709 1.27260 1.28399 1.29119 1.30293 1.30554 1.31765 1.33022 1.34350 1.35745 1.36515 1.38069 1.38951 1.39811 1.42752 1.44712 1.47320 1.48340 1.49458 1.54535 1.56106 1.57765 1.60395 1.67269 1.71182 1.71872 1.73055 1.78665 1.79751 1.83994 1.85092 1.86108 1.88008 1.89971 1.92237 1.93554 1.95978 2.00604 2.02938 2.08416 2.09271 2.10248 2.12456 2.13628 2.18520 2.20411 2.21361 2.24870 2.26583 2.32039 2.33538 2.34883 2.42701 2.45990 2.50886 2.51741 2.54561 2.58720 2.59340 2.67796 2.70100 2.92213 2.97552 2.97951 2.98456 2.99038 2.99357 3.01255 3.03575 3.07437 3.08313 3.09538 3.11768 3.13530 3.16461 3.18981 3.20212 3.31194 3.43965 3.54344 3.55915 3.56356 3.57701 3.61078 3.62991 3.65005 3.65584 3.65854 3.67196 3.68169 3.69309 3.70102 3.71808 3.72712 3.75141 3.75317 3.76005 3.76689 3.82643 3.84073 3.95080 4.10111 4.11868 4.23882 4.50149 4.52130 4.78844 4.79240 4.79711 4.81942 4.87901 4.94948 5.12734 5.14172 5.20798 5.21788 5.33484 5.47826 5.48103 5.48969 5.51835 5.54057 5.63579 5.74175 6.15864 6.16266 6.24139 6.25833 6.32596 6.34632 6.41845 6.47090 6.48504 14.39496 49.70005 49.70624 49.73479 49.73988 49.74468 49.77937 66.68213 66.69329 66.70263 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 1.036741 -0.374411 -0.455644 -0.409464 -0.758263 0.336876 0.620840 0.314469 0.338572 0.329002 -0.727800 0.311082 -0.500367 0.482947 0.503486 0.484333 -0.614278 0.336259 -0.627337 0.316402 -0.627875 0.337821 0.346608 1.00000 2.2531 0.3664 0.1534 2.2878 23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394 45.5112 -17.2811 -28.2302 3.2622 5.9409 -3.5394 194.1996 2.5661 6.8819 -42.2284 -5.5214 69.2558 22.7432 10.3079 -22.5617 26.3214 -379.4988 -387.6323 -275.0409 164.9793 340.7980 -28.9392 -43.9114 66.3424 -3.8269 -319.5284 -328.8412 -101.8615 -52.0266 15.1519 13.8770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF42 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020691 RMSD=1.025e-09 Dipole=0.7459091,-0.4964014,0.0860015 Quadrupole=19.8470949,-7.0234308,-12.8236641,-24.4298959,-1.5480433,-2.122763 PG=C01 [X(B1F3H13O6)] 0 0.1614311949 0.5507709512 -0.2038401583 0 -0.5440851461 -0.6006409081 -0.5890107654 0 -0.3445238467 1.688174377 -0.8285905451 0 0.1445995831 0.6717647959 1.1877518985 0 1.5936083114 0.3895600168 -0.6721755051 0 -2.2929240273 -0.6335244235 -0.3338232139 0 2.2816599361 -0.1840444811 -0.072906082 0 5.228122983 -3.2274803779 -0.4297468575 0 -3.6529541968 2.3813824015 -1.8535843709 0 -1.4260262343 0.5619446011 2.3436412856 0 3.1907142858 -0.8862028776 0.6542049228 0 3.1064927354 -0.9286512735 1.6124353877 0 -3.1065357805 -0.2002644012 0.0098055096 0 -3.2029267869 0.69236677 -0.5011884232 0 3.5777902222 -1.7355478217 0.3235906836 0 -2.920145617 -0.0017755658 1.0048130585 0 -3.0941639992 2.0236156047 -1.155226613 0 -2.1744864958 2.2834339853 -1.3165680465 0 4.2887155583 -3.1297504698 -0.2396003382 0 3.8645091085 -3.9614210849 -0.4761284133 0 -2.3492834239 0.2655568534 2.3592254846 0 -2.784451111 0.6020705167 3.1493012923 0 1.9915864217 1.2023563093 -1.0092365573 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; 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/ CONF42 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 46 660.2114648376 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) -0.0199148512 0.000000 1.404229 0.000000 1.392835 2.309956 0.000000 1.396944 2.291329 2.310404 0.000000 1.515407 2.357360 2.338209 2.374573 0.000000 2.728243 1.767665 3.071049 3.156025 4.033152 0.000000 2.247769 2.902542 3.312568 2.624632 1.077757 4.604012 0.000000 6.324364 6.343819 7.441581 6.607770 5.133366 7.956378 4.251057 0.000000 4.541182 4.489619 3.532260 5.156931 5.734937 3.639920 6.706107 10.600009 0.000000 3.001634 3.275649 3.535689 1.953204 4.271190 3.057691 4.488111 8.144269 5.087855 0.000000 3.460880 3.946626 4.617793 3.462766 2.436720 5.577664 1.359447 3.287486 7.987610 5.124999 0.000000 3.763102 4.275591 4.971509 3.393302 3.040715 5.747062 2.018704 3.735832 8.286117 4.827035 0.962861 0.000000 3.359956 2.661773 3.449322 3.566213 4.785848 0.983747 5.388855 8.878276 3.230433 2.975208 6.367191 6.457607 0.000000 3.380439 2.957874 3.044551 3.749517 4.809124 1.616819 5.570657 9.298005 2.210039 3.356701 6.686214 6.848641 1.033052 0.000000 4.144508 4.371580 5.332349 4.281206 3.073209 6.009321 2.060176 2.348825 8.600748 5.864917 0.990212 1.591956 6.865550 7.249355 0.000000 3.355930 2.923111 3.584847 3.143213 4.831088 1.607626 5.315400 8.880170 3.793005 2.083899 6.184476 6.127697 1.031591 1.682213 6.759675 0.000000 3.697744 3.702732 2.789217 4.219791 4.987854 2.894319 5.911401 9.867157 0.963300 4.142613 7.158267 7.404321 2.510597 1.487218 7.799563 2.966187 0.000000 3.113968 3.391966 1.985250 3.774554 4.266209 3.080335 5.243318 9.271206 1.576023 4.113496 6.535742 6.839978 2.965930 2.062530 7.206318 3.341706 0.969197 0.000000 5.530099 5.465752 6.710158 5.801944 4.453793 7.039744 3.568367 0.963428 9.800390 7.277364 2.652923 3.110068 7.958256 8.414375 1.663250 7.956159 9.049998 8.499141 0.000000 5.843527 5.544663 7.053943 6.170303 4.911869 7.000652 4.115407 1.549278 9.931807 7.510107 3.344939 3.759572 7.935862 8.462093 2.382492 7.993968 9.203530 8.727773 0.963106 0.000000 3.599214 3.563865 4.025552 2.785105 4.975054 2.839724 5.250052 8.797543 4.891221 0.969790 5.909756 5.634654 2.512010 3.015434 6.578634 1.493915 3.999624 4.196885 7.895887 8.032297 0.000000 4.463677 4.521143 4.791293 3.525886 5.815174 3.728331 6.055252 9.574779 5.380438 1.579879 6.644025 6.277602 3.256365 3.675507 7.343515 2.232011 4.543751 4.810720 8.685668 8.841825 0.962721 0.000000 2.103020 3.139589 2.392919 2.918843 0.965730 4.709954 1.697929 5.516741 5.827852 4.830320 2.926948 3.557720 5.384853 5.244156 3.594962 5.443477 5.153701 4.315014 4.963496 5.518754 5.573803 6.361157 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:-.073,-.5238,-.2997;-.2154,-.1242,1.039;-1.0158,-1.4896,-.6435;-.1445,.5928,-1.1362;1.2914,-1.1672,-.4439;-1.782,.5071,1.5605;2.1571,-.5399,-.5807;6.1251,-.0283,.8562;-4.2986,-1.9339,.5823;-1.52,1.9792,-1.1067;3.2771,.2072,-.769;3.2162,1.0541,-1.2231;-2.7039,.7711,1.3409;-3.1721,-.0732,.9731;3.992,.2551,-.0855;-2.6238,1.4693,.5857;-3.6426,-1.299,.2748;-2.9227,-1.7723,-.1691;5.2339,.2991,1.02;5.2081,.6033,1.9334;-2.227,2.3485,-.5551;-2.7669,2.949,-1.0792;1.3035,-1.9391,-1.024; 1.4024878 0.3734125 0.3485341 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= 1.83D-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 -783.902069131955 -783.902069132 1 7.815341941638e+02 -3.167097595362e+03 9.414697820795e+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. PT878.300S Wed Jun 28 09:17:50 2023 -24.79356 -24.79166 -24.78838 -19.34125 -19.32503 -19.29531 -19.29253 -19.28888 -19.27961 -7.01558 -1.35175 -1.30850 -1.30484 -1.24745 -1.22182 -1.18403 -1.17950 -1.17893 -1.16389 -0.75205 -0.74906 -0.74457 -0.73378 -0.70863 -0.70770 -0.70627 -0.68963 -0.67914 -0.65434 -0.64591 -0.60331 -0.59129 -0.56886 -0.56272 -0.55947 -0.55397 -0.54635 -0.53923 -0.53352 -0.52722 -0.51547 -0.50831 -0.49006 -0.48812 -0.48633 -0.47131 -0.13575 -0.12083 -0.10517 -0.09786 -0.07460 -0.07235 -0.04043 -0.03397 -0.03000 -0.01654 -0.00528 -0.00199 0.00496 0.01186 0.01430 0.01947 0.02767 0.03688 0.03948 0.04434 0.05197 0.05836 0.06452 0.06694 0.07478 0.07739 0.08143 0.09093 0.09350 0.10622 0.11453 0.11751 0.12208 0.12633 0.13404 0.14711 0.14951 0.15642 0.15906 0.16448 0.17840 0.18106 0.19194 0.20127 0.20689 0.22716 0.22844 0.23629 0.24358 0.25699 0.28778 0.30141 0.33374 0.33601 0.34550 0.35579 0.36732 0.36820 0.37531 0.37854 0.38997 0.39737 0.41075 0.41866 0.42133 0.43117 0.44592 0.46338 0.46606 0.48128 0.48808 0.50502 0.52405 0.62717 0.75625 0.76878 0.78795 0.79266 0.80896 0.81825 0.83312 0.84290 0.84499 0.86062 0.87037 0.87486 0.88339 0.88924 0.90126 0.90749 0.91315 0.92820 0.95572 1.00916 1.06288 1.08604 1.11381 1.11817 1.12674 1.12936 1.14081 1.15795 1.18077 1.19606 1.20030 1.22737 1.23404 1.25225 1.25824 1.26709 1.27260 1.28399 1.29119 1.30293 1.30554 1.31765 1.33022 1.34350 1.35745 1.36515 1.38069 1.38951 1.39811 1.42752 1.44712 1.47320 1.48340 1.49458 1.54535 1.56106 1.57765 1.60395 1.67269 1.71182 1.71872 1.73055 1.78665 1.79751 1.83994 1.85092 1.86108 1.88008 1.89971 1.92237 1.93554 1.95978 2.00604 2.02938 2.08416 2.09271 2.10248 2.12456 2.13628 2.18520 2.20411 2.21361 2.24870 2.26583 2.32039 2.33538 2.34883 2.42701 2.45990 2.50886 2.51741 2.54561 2.58720 2.59340 2.67796 2.70100 2.92213 2.97552 2.97951 2.98456 2.99038 2.99357 3.01255 3.03575 3.07437 3.08313 3.09538 3.11768 3.13530 3.16461 3.18981 3.20212 3.31194 3.43965 3.54344 3.55915 3.56356 3.57701 3.61078 3.62991 3.65005 3.65584 3.65854 3.67196 3.68169 3.69309 3.70102 3.71808 3.72712 3.75141 3.75317 3.76005 3.76689 3.82643 3.84073 3.95080 4.10111 4.11868 4.23882 4.50149 4.52130 4.78844 4.79240 4.79711 4.81942 4.87901 4.94948 5.12734 5.14172 5.20798 5.21788 5.33484 5.47826 5.48103 5.48969 5.51835 5.54057 5.63579 5.74175 6.15864 6.16266 6.24139 6.25833 6.32596 6.34632 6.41845 6.47090 6.48504 14.39496 49.70005 49.70624 49.73479 49.73988 49.74468 49.77937 66.68213 66.69329 66.70263 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 1.036741 -0.374411 -0.455644 -0.409464 -0.758263 0.336876 0.620840 0.314469 0.338572 0.329002 -0.727800 0.311082 -0.500367 0.482947 0.503486 0.484333 -0.614278 0.336259 -0.627337 0.316402 -0.627875 0.337821 0.346608 1.00000 2.2531 0.3664 0.1534 2.2878 23.2420 -39.5504 -50.4994 3.2622 5.9409 -3.5394 45.5112 -17.2811 -28.2302 3.2622 5.9409 -3.5394 194.1996 2.5661 6.8819 -42.2284 -5.5214 69.2558 22.7432 10.3079 -22.5617 26.3214 -379.4988 -387.6323 -275.0409 164.9793 340.7980 -28.9392 -43.9114 66.3424 -3.8269 -319.5284 -328.8412 -101.8615 -52.0266 15.1519 13.8770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF42 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020691 RMSD=1.025e-09 Dipole=0.7459091,-0.4964014,0.0860015 Quadrupole=19.8470949,-7.0234308,-12.8236641,-24.4298959,-1.5480433,-2.122763 PG=C01 [X(B1F3H13O6)] 0 0.1614311949 0.5507709512 -0.2038401583 0 -0.5440851461 -0.6006409081 -0.5890107654 0 -0.3445238467 1.688174377 -0.8285905451 0 0.1445995831 0.6717647959 1.1877518985 0 1.5936083114 0.3895600168 -0.6721755051 0 -2.2929240273 -0.6335244235 -0.3338232139 0 2.2816599361 -0.1840444811 -0.072906082 0 5.228122983 -3.2274803779 -0.4297468575 0 -3.6529541968 2.3813824015 -1.8535843709 0 -1.4260262343 0.5619446011 2.3436412856 0 3.1907142858 -0.8862028776 0.6542049228 0 3.1064927354 -0.9286512735 1.6124353877 0 -3.1065357805 -0.2002644012 0.0098055096 0 -3.2029267869 0.69236677 -0.5011884232 0 3.5777902222 -1.7355478217 0.3235906836 0 -2.920145617 -0.0017755658 1.0048130585 0 -3.0941639992 2.0236156047 -1.155226613 0 -2.1744864958 2.2834339853 -1.3165680465 0 4.2887155583 -3.1297504698 -0.2396003382 0 3.8645091085 -3.9614210849 -0.4761284133 0 -2.3492834239 0.2655568534 2.3592254846 0 -2.784451111 0.6020705167 3.1493012923 0 1.9915864217 1.2023563093 -1.0092365573 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:.1614,.5508,-.2038;-.5441,-.6006,-.589;-.3445,1.6882,-.8286;.1446,.6718,1.1878;1.5936,.3896,-.6722;-2.2929,-.6335,-.3338;2.2817,-.184,-.0729;5.2281,-3.2275,-.4297;-3.653,2.3814,-1.8536;-1.426,.5619,2.3436;3.1907,-.8862,.6542;3.1065,-.9287,1.6124;-3.1065,-.2003,.0098;-3.2029,.6924,-.5012;3.5778,-1.7355,.3236;-2.9201,-.0018,1.0048;-3.0942,2.0236,-1.1552;-2.1745,2.2834,-1.3166;4.2887,-3.1298,-.2396;3.8645,-3.9614,-.4761;-2.3493,.2656,2.3592;-2.7845,.6021,3.1493;1.9916,1.2024,-1.0092; 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/ CONF42 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 46 660.2114648376 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) -0.0199148512 0.000000 1.404229 0.000000 1.392835 2.309956 0.000000 1.396944 2.291329 2.310404 0.000000 1.515407 2.357360 2.338209 2.374573 0.000000 2.728243 1.767665 3.071049 3.156025 4.033152 0.000000 2.247769 2.902542 3.312568 2.624632 1.077757 4.604012 0.000000 6.324364 6.343819 7.441581 6.607770 5.133366 7.956378 4.251057 0.000000 4.541182 4.489619 3.532260 5.156931 5.734937 3.639920 6.706107 10.600009 0.000000 3.001634 3.275649 3.535689 1.953204 4.271190 3.057691 4.488111 8.144269 5.087855 0.000000 3.460880 3.946626 4.617793 3.462766 2.436720 5.577664 1.359447 3.287486 7.987610 5.124999 0.000000 3.763102 4.275591 4.971509 3.393302 3.040715 5.747062 2.018704 3.735832 8.286117 4.827035 0.962861 0.000000 3.359956 2.661773 3.449322 3.566213 4.785848 0.983747 5.388855 8.878276 3.230433 2.975208 6.367191 6.457607 0.000000 3.380439 2.957874 3.044551 3.749517 4.809124 1.616819 5.570657 9.298005 2.210039 3.356701 6.686214 6.848641 1.033052 0.000000 4.144508 4.371580 5.332349 4.281206 3.073209 6.009321 2.060176 2.348825 8.600748 5.864917 0.990212 1.591956 6.865550 7.249355 0.000000 3.355930 2.923111 3.584847 3.143213 4.831088 1.607626 5.315400 8.880170 3.793005 2.083899 6.184476 6.127697 1.031591 1.682213 6.759675 0.000000 3.697744 3.702732 2.789217 4.219791 4.987854 2.894319 5.911401 9.867157 0.963300 4.142613 7.158267 7.404321 2.510597 1.487218 7.799563 2.966187 0.000000 3.113968 3.391966 1.985250 3.774554 4.266209 3.080335 5.243318 9.271206 1.576023 4.113496 6.535742 6.839978 2.965930 2.062530 7.206318 3.341706 0.969197 0.000000 5.530099 5.465752 6.710158 5.801944 4.453793 7.039744 3.568367 0.963428 9.800390 7.277364 2.652923 3.110068 7.958256 8.414375 1.663250 7.956159 9.049998 8.499141 0.000000 5.843527 5.544663 7.053943 6.170303 4.911869 7.000652 4.115407 1.549278 9.931807 7.510107 3.344939 3.759572 7.935862 8.462093 2.382492 7.993968 9.203530 8.727773 0.963106 0.000000 3.599214 3.563865 4.025552 2.785105 4.975054 2.839724 5.250052 8.797543 4.891221 0.969790 5.909756 5.634654 2.512010 3.015434 6.578634 1.493915 3.999624 4.196885 7.895887 8.032297 0.000000 4.463677 4.521143 4.791293 3.525886 5.815174 3.728331 6.055252 9.574779 5.380438 1.579879 6.644025 6.277602 3.256365 3.675507 7.343515 2.232011 4.543751 4.810720 8.685668 8.841825 0.962721 0.000000 2.103020 3.139589 2.392919 2.918843 0.965730 4.709954 1.697929 5.516741 5.827852 4.830320 2.926948 3.557720 5.384853 5.244156 3.594962 5.443477 5.153701 4.315014 4.963496 5.518754 5.573803 6.361157 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:-.073,-.5238,-.2997;-.2154,-.1242,1.039;-1.0158,-1.4896,-.6435;-.1445,.5928,-1.1362;1.2914,-1.1672,-.4439;-1.782,.5071,1.5605;2.1571,-.5399,-.5807;6.1251,-.0283,.8562;-4.2986,-1.9339,.5823;-1.52,1.9792,-1.1067;3.2771,.2072,-.769;3.2162,1.0541,-1.2231;-2.7039,.7711,1.3409;-3.1721,-.0732,.9731;3.992,.2551,-.0855;-2.6238,1.4693,.5857;-3.6426,-1.299,.2748;-2.9227,-1.7723,-.1691;5.2339,.2991,1.02;5.2081,.6033,1.9334;-2.227,2.3485,-.5551;-2.7669,2.949,-1.0792;1.3035,-1.9391,-1.024; 1.4024878 0.3734125 0.3485341 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= 5.43D-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 -783.907565542189 -783.925739216467 -0.018173674278 -783.944063736521 -0.018324520054 -783.944267168445 -0.000203431924 -783.944278983840 -0.000011815395 -783.944279916503 -0.000000932663 -783.944279962085 -0.000000045582 -783.944279969931 -0.000000007846 -783.944279970006 -0.000000000075 -783.944279970 9 7.814116019948e+02 -3.167233806140e+03 9.416863741892e+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. PT837.700S Wed Jun 28 09:19:35 2023 -24.79129 -24.78872 -24.78564 -19.34019 -19.32321 -19.29426 -19.29167 -19.28880 -19.27907 -7.00436 -1.34695 -1.30450 -1.30084 -1.24530 -1.21949 -1.18205 -1.17841 -1.17705 -1.16251 -0.74881 -0.74665 -0.74258 -0.73119 -0.70640 -0.70560 -0.70529 -0.68807 -0.67545 -0.65072 -0.64216 -0.60251 -0.59002 -0.56688 -0.56115 -0.55808 -0.55283 -0.54550 -0.53830 -0.53259 -0.52611 -0.51426 -0.50778 -0.48994 -0.48892 -0.48644 -0.47193 -0.13584 -0.12073 -0.10521 -0.09811 -0.07524 -0.07318 -0.04145 -0.03540 -0.03091 -0.01763 -0.00719 -0.00496 0.00424 0.00971 0.01182 0.01883 0.02554 0.03128 0.03640 0.04166 0.04995 0.05627 0.06116 0.06464 0.06921 0.07502 0.07889 0.08729 0.08744 0.09960 0.10621 0.10704 0.11474 0.12269 0.13167 0.14004 0.14227 0.14981 0.15531 0.15874 0.17307 0.17544 0.18600 0.18900 0.19810 0.20866 0.22156 0.22784 0.22889 0.24566 0.26134 0.26862 0.29339 0.30039 0.31218 0.32302 0.33528 0.34677 0.35295 0.35746 0.35932 0.36349 0.37433 0.37730 0.38331 0.39043 0.39744 0.40470 0.40802 0.41844 0.43708 0.44902 0.46249 0.46816 0.48720 0.49633 0.49870 0.50523 0.51751 0.53362 0.54391 0.55291 0.55823 0.57973 0.58705 0.59834 0.61038 0.61870 0.62154 0.65016 0.66517 0.66862 0.67346 0.68811 0.69115 0.71668 0.72604 0.73499 0.73911 0.74705 0.76742 0.78830 0.79199 0.80642 0.81603 0.83288 0.83739 0.84947 0.85982 0.87492 0.88598 0.88881 0.89959 0.90647 0.91266 0.92574 0.92709 0.93693 0.95654 0.96408 0.97737 0.98030 0.98998 1.00206 1.00524 1.01296 1.02306 1.03107 1.03668 1.05370 1.05895 1.06398 1.07240 1.08201 1.09588 1.10160 1.11138 1.12217 1.12844 1.13524 1.15136 1.16468 1.17699 1.18006 1.19602 1.20283 1.20834 1.21378 1.22493 1.22753 1.23974 1.25137 1.25387 1.26091 1.27663 1.29136 1.30381 1.31508 1.32028 1.34132 1.35787 1.36301 1.36886 1.37964 1.39614 1.40740 1.41938 1.43455 1.44369 1.44507 1.46665 1.47752 1.49033 1.50655 1.50795 1.52671 1.53845 1.55854 1.57962 1.59386 1.60218 1.61475 1.63821 1.66888 1.68224 1.70664 1.70870 1.75605 1.78465 1.80139 1.85772 1.87823 1.89294 1.91009 1.97342 2.03641 2.03793 2.09162 2.10112 2.11817 2.13816 2.14741 2.18689 2.19290 2.35432 2.42546 2.45685 2.47031 2.54086 2.55314 2.57696 2.58966 2.59409 2.61553 2.63092 2.65365 2.66736 2.68698 2.71404 2.75258 2.80157 2.82342 2.83604 2.89028 2.90606 2.92318 2.99118 3.00250 3.01304 3.03356 3.04080 3.10610 3.11655 3.11992 3.13672 3.14836 3.15612 3.17699 3.19232 3.19743 3.21589 3.22543 3.23212 3.24823 3.25732 3.27455 3.28557 3.29406 3.30302 3.32931 3.34274 3.36357 3.38022 3.39828 3.40939 3.47333 3.55529 3.62184 3.62575 3.64272 3.66370 3.67413 3.79063 3.80666 3.81071 3.82113 3.85543 3.87453 3.89333 3.90226 3.92260 3.93542 3.96705 3.98381 4.04101 4.06212 4.11021 4.13273 4.14449 4.15808 4.16684 4.20593 4.20868 4.39205 4.41968 4.44356 4.46371 4.49303 4.49781 4.51658 4.52912 4.54137 4.56911 4.58024 4.59366 4.60930 4.62012 4.63324 4.64324 4.65278 4.66540 4.70194 4.74645 4.75086 4.77196 4.78401 4.83359 4.83519 4.84000 4.85305 4.85381 4.87484 4.91522 4.91636 4.92335 4.93113 4.96498 4.98289 4.99519 5.01974 5.04292 5.06334 5.06626 5.07158 5.08867 5.09090 5.09973 5.11350 5.12360 5.13160 5.13916 5.16502 5.19098 5.21746 5.23424 5.24798 5.27964 5.30112 5.30758 5.31079 5.32374 5.32564 5.34482 5.36177 5.37456 5.41022 5.43672 5.43965 5.44320 5.45232 5.48029 5.49318 5.56149 5.59700 5.61657 5.64647 5.64803 5.66444 5.67980 5.72338 5.73048 5.78613 6.03771 6.25955 6.27909 6.32675 6.39120 6.41929 6.44676 6.50242 6.51122 6.51254 6.51618 6.52946 6.53972 6.54799 6.57120 6.61835 6.62052 6.65556 6.66642 6.73628 6.75504 6.76978 6.79240 6.81374 6.85801 6.86778 6.87495 6.88131 6.88758 6.89890 6.91163 6.94022 6.97415 7.02279 7.04265 7.09383 7.21422 7.21936 7.28373 7.32393 7.32925 7.55690 7.89074 7.90921 14.18524 14.19330 14.20152 14.20272 14.22176 14.22420 14.23759 14.24245 14.24582 14.26567 14.27368 14.28992 14.29971 14.31248 14.32360 14.34470 14.35447 14.46586 14.53208 14.53801 14.54163 14.55384 14.60077 14.67618 14.78618 14.80977 14.88612 14.90760 14.91369 14.94915 15.87054 19.20300 19.20994 19.21637 19.23029 19.23923 19.25323 19.26990 19.27466 19.35384 19.37040 19.40727 19.41970 19.47285 19.48417 19.49901 49.80917 49.82886 49.86394 49.87437 49.89586 49.96877 66.84555 66.93239 66.94579 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 1.189443 -0.410277 -0.374275 -0.452540 -0.870147 0.332473 0.663502 0.253544 0.278278 0.323226 -0.653033 0.239829 -0.575601 0.553437 0.474709 0.537914 -0.583601 0.339019 -0.498060 0.254082 -0.568086 0.271695 0.274469 1.00000 2.1720 0.4259 0.2105 2.2233 23.0908 -39.4110 -50.1696 2.8093 5.3696 -3.2532 45.2541 -17.2477 -28.0063 2.8093 5.3696 -3.2532 187.1471 3.4209 7.1150 -41.8429 -5.0284 67.5099 21.8472 10.1903 -21.9205 25.3291 -401.8936 -386.6035 -273.7467 158.7401 323.8167 -31.5223 -42.1308 62.7716 -2.7936 -320.8489 -330.2698 -102.1615 -49.6297 13.9677 13.1735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF42 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.94428 RMSD=6.485e-09 Dipole=0.7035828,-0.5112064,0.0937023 Quadrupole=20.1670847,-7.2164654,-12.9506193,-23.8914137,-1.6083087,-2.1233116 PG=C01 [X(B1F3H13O6)] 0 0.1614311949 0.5507709512 -0.2038401583 0 -0.5440851461 -0.6006409081 -0.5890107654 0 -0.3445238467 1.688174377 -0.8285905451 0 0.1445995831 0.6717647959 1.1877518985 0 1.5936083114 0.3895600168 -0.6721755051 0 -2.2929240273 -0.6335244235 -0.3338232139 0 2.2816599361 -0.1840444811 -0.072906082 0 5.228122983 -3.2274803779 -0.4297468575 0 -3.6529541968 2.3813824015 -1.8535843709 0 -1.4260262343 0.5619446011 2.3436412856 0 3.1907142858 -0.8862028776 0.6542049228 0 3.1064927354 -0.9286512735 1.6124353877 0 -3.1065357805 -0.2002644012 0.0098055096 0 -3.2029267869 0.69236677 -0.5011884232 0 3.5777902222 -1.7355478217 0.3235906836 0 -2.920145617 -0.0017755658 1.0048130585 0 -3.0941639992 2.0236156047 -1.155226613 0 -2.1744864958 2.2834339853 -1.3165680465 0 4.2887155583 -3.1297504698 -0.2396003382 0 3.8645091085 -3.9614210849 -0.4761284133 0 -2.3492834239 0.2655568534 2.3592254846 0 -2.784451111 0.6020705167 3.1493012923 0 1.9915864217 1.2023563093 -1.0092365573