Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF101 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:-.3555,.0238,.4188;-.1923,-1.2521,-.0381;.1717,.2165,1.6836;.2426,.9582,-.4762;-1.8355,.3009,.4529;-2.4994,-.2343,-.2931;1.8412,.9301,-.6634;2.1157,-.3152,2.0207;4.5287,3.3985,-.055;-5.6835,-2.7117,-.287;2.8177,.7796,-.5605;3.3477,1.6468,-.6262;-3.2253,-.852,-1.117;-3.811,-1.5531,-.7106;2.9619,.2742,.3424;-2.6983,-1.2738,-1.8047;4.1417,2.9267,-.7976;4.7561,3.0008,-1.5335;2.9938,-.3971,1.6202;3.2024,-1.3365,1.5976;-4.7387,-2.7062,-.1149;-4.6102,-3.0854,.7578;-2.0911,1.2176,.6071; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141267/Gau-7335.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141267/" 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/ CONF101 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.365 1.3838 1.4254 1.5061 1.6098 1.133 0.9641 1.2599 0.9934 0.9686 0.9612 0.9604 1.0184 1.0448 1.5158 0.9998 0.9636 1.5954 1.4438 0.9615 0.9626 0.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.9876 110.6359 107.2793 108.8253 109.154 107.8161 118.5729 118.2956 116.0402 113.5267 112.085 107.3657 113.3189 114.5483 111.4802 107.6653 122.5447 107.2257 119.103 107.8597 106.7776 115.9572 120.6147 106.9912 123.1635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 2 8 23 20 1 2 8 23 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.3053 180.9529 180.4438 173.4275 179.3455 178.1623 183.2985 182.5043 181.8923 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -65.3644 59.3355 177.6087 -29.3839 -169.5229 -152.136 67.725 89.8021 -50.3369 -141.1773 -19.4278 109.0915 -13.0531 -109.5386 128.3168 104.5143 -116.1468 -18.2778 121.061 -11.3143 106.9529 111.2426 -130.4903 126.9358 -16.4295 -108.6639 107.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 641.9711646611 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00074 0.00136 0.00197 0.00211 0.00234 0.00293 0.00734 0.00838 0.01151 0.01295 0.01539 0.01648 0.01929 0.02207 0.02338 0.02622 0.02837 0.03781 0.04087 0.04354 0.04859 0.05398 0.05558 0.07221 0.07881 0.08802 0.10864 0.10954 0.11613 0.12237 0.12773 0.13156 0.13703 0.13797 0.14977 0.15940 0.15985 0.16066 0.16284 0.16317 0.17142 0.18831 0.21087 0.24404 0.28191 0.31038 0.39872 0.41087 0.44383 0.45508 0.47631 0.48244 0.51999 0.54578 0.54743 0.54996 0.55181 0.55345 0.55425 0.56380 0.63328 1.42506 -1.82957567e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.59284 2.63690 2.70137 2.86289 3.11697 2.07294 1.82336 2.51446 1.87138 1.84089 1.82097 1.82053 1.90937 1.97754 2.94184 1.87051 1.82321 3.15468 2.73885 1.82159 1.82143 1.81996 1.96427 1.94856 1.87244 1.89569 1.91013 1.87014 2.09700 2.00459 2.01307 1.97743 1.95571 1.87986 1.97915 2.09267 1.95954 1.89898 2.22321 1.88078 2.16680 1.90351 1.89356 2.13999 2.17056 1.86861 2.24274 3.08045 2.84059 3.17715 3.18537 2.99962 3.15863 3.12315 3.18948 3.11674 3.19823 -1.23877 0.93721 2.99904 -0.16342 -2.51194 -2.29947 1.63520 1.93131 -0.41721 -2.47076 -0.35407 2.30258 0.04872 -1.63112 2.39821 1.37981 -1.95493 -0.77677 2.17167 -0.03760 2.17681 2.09348 -1.97529 2.21099 -0.98252 -1.75837 1.33131 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00015 0.00000 -0.00022 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00016 0.00001 0.00001 -0.00003 0.00007 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00019 -0.00003 -0.00005 -0.00005 -0.00001 -0.00005 -0.00003 -0.00010 -0.00009 0.00004 0.00002 -0.00000 0.00007 0.00009 -0.00001 -0.00005 0.00008 -0.00001 -0.00008 -0.00005 0.00002 0.00010 0.00004 -0.00007 0.00003 0.00006 -0.00003 -0.00012 -0.00001 -0.00023 -0.00023 -0.00020 0.00006 0.00023 0.00003 0.00020 0.00004 0.00021 0.00029 0.00019 0.00000 0.00014 -0.00018 -0.00005 -0.00092 -0.00028 -0.00084 -0.00020 -0.00017 -0.00015 -0.00026 -0.00024 -0.00040 -0.00073 -0.00056 -0.00088 0.00002 -0.00000 -0.00001 -0.00004 -0.00005 0.00008 -0.00001 -0.00015 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00007 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00007 -0.00005 0.00002 0.00009 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00004 0.00003 0.00002 -0.00003 -0.00000 -0.00006 -0.00003 0.00000 0.00004 -0.00005 -0.00003 0.00002 0.00008 -0.00001 -0.00010 -0.00009 -0.00008 0.00004 -0.00006 0.00007 -0.00003 0.00003 -0.00007 0.00008 0.00007 -0.00019 -0.00012 -0.00010 -0.00004 -0.00004 0.00020 -0.00005 0.00019 0.00004 0.00003 0.00005 0.00004 -0.00019 0.00024 -0.00026 0.00017 0.00004 -0.00003 0.00002 -0.00001 -0.00007 0.00023 -0.00000 -0.00038 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00013 0.00002 0.00001 -0.00010 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00026 -0.00009 -0.00003 0.00004 -0.00001 -0.00003 -0.00005 -0.00011 -0.00012 0.00004 0.00004 -0.00001 0.00008 0.00011 -0.00001 -0.00010 0.00011 0.00001 -0.00011 -0.00005 -0.00003 0.00008 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 -0.00033 -0.00032 -0.00028 0.00010 0.00017 0.00010 0.00017 0.00007 0.00015 0.00038 0.00026 -0.00018 0.00002 -0.00029 -0.00009 -0.00096 -0.00008 -0.00089 -0.00001 -0.00013 -0.00012 -0.00021 -0.00020 -0.00059 -0.00049 -0.00081 -0.00072 2.59288 2.63687 2.70139 2.86289 3.11690 2.07317 1.82336 2.51408 1.87139 1.84088 1.82097 1.82053 1.90935 1.97751 2.94197 1.87053 1.82321 3.15458 2.73893 1.82160 1.82144 1.81996 1.96427 1.94856 1.87240 1.89569 1.91016 1.87014 2.09726 2.00450 2.01304 1.97747 1.95569 1.87982 1.97911 2.09256 1.95943 1.89902 2.22326 1.88077 2.16688 1.90362 1.89355 2.13990 2.17067 1.86862 2.24263 3.08040 2.84056 3.17723 3.18541 2.99959 3.15861 3.12317 3.18947 3.11670 3.19822 -1.23910 0.93689 2.99875 -0.16332 -2.51176 -2.29937 1.63536 1.93138 -0.41706 -2.47038 -0.35381 2.30239 0.04874 -1.63141 2.39812 1.37886 -1.95502 -0.77766 2.17165 -0.03773 2.17669 2.09327 -1.97549 2.21040 -0.98302 -1.75918 1.33059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001619 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.138078e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3721 1.3954 1.4295 1.515 1.6494 1.097 0.9649 1.3306 0.9903 0.9742 0.9636 0.9634 1.0104 1.0465 1.5568 0.9898 0.9648 1.6694 1.4493 0.9639 0.9639 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.5444 111.6445 107.2827 108.615 109.4423 107.1514 120.149 114.8545 115.3405 113.2982 112.0538 107.7079 113.3972 119.901 112.2736 108.8036 127.3808 107.7607 124.1484 109.0632 108.493 122.6125 124.3639 107.0635 128.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 2 8 23 20 1 2 8 23 20 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.7538 182.0375 182.5081 171.8658 180.9763 178.9432 182.744 178.5762 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -70.9763 53.6983 171.8321 -9.363 -143.9233 -131.7499 93.6898 110.656 -23.9043 -141.5639 -20.287 131.9279 2.7916 -93.4564 137.4073 79.0575 -112.0095 -44.5057 124.4273 -2.1546 124.7221 119.9474 -113.176 126.6802 -56.2945 -100.747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189574463 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:-.3555,.0238,.4188;-.1923,-1.2521,-.0381;.1717,.2165,1.6836;.2426,.9582,-.4762;-1.8355,.3009,.4529;-2.4994,-.2343,-.2931;1.8412,.9301,-.6634;2.1157,-.3153,2.0207;4.5287,3.3985,-.055;-5.6835,-2.7117,-.287;2.8177,.7796,-.5605;3.3477,1.6468,-.6262;-3.2253,-.852,-1.117;-3.811,-1.5531,-.7106;2.9619,.2742,.3424;-2.6983,-1.2738,-1.8047;4.1417,2.9267,-.7976;4.7561,3.0008,-1.5335;2.9938,-.3971,1.6202;3.2024,-1.3365,1.5976;-4.7387,-2.7062,-.1149;-4.6102,-3.0853,.7578;-2.0911,1.2176,.6071; 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0.000000 1.372073 0.000000 1.395385 2.301689 0.000000 1.429502 2.317964 2.294347 0.000000 1.514977 2.326547 2.376880 2.369794 0.000000 2.212573 2.411577 3.228373 3.092601 1.096954 0.000000 2.670684 3.180362 2.976206 1.649427 3.941162 4.646640 0.000000 2.871933 3.252771 1.852124 3.294289 4.169056 4.927439 2.967561 0.000000 5.988840 6.791346 5.715597 4.928749 7.014876 7.939946 3.707247 5.112497 0.000000 6.364955 6.124896 7.114341 7.317997 5.182821 4.239934 8.848236 8.735549 12.165685 0.000000 3.450567 3.817367 3.482964 2.611645 4.818482 5.528502 0.990290 2.904401 3.255151 9.704878 0.000000 4.219409 4.748846 4.168229 3.215635 5.477141 6.263218 1.659206 3.559781 2.274534 10.485090 1.010395 0.000000 3.323024 3.026091 4.383915 4.156490 2.426345 1.330595 5.624295 5.950440 9.079674 3.289114 6.483692 7.278587 0.000000 4.085755 3.803361 4.975366 5.038645 3.058514 2.015782 6.523581 6.568344 9.933878 2.351702 7.368056 8.168689 0.989833 0.000000 3.355661 3.685683 3.024581 2.927881 4.804998 5.547325 1.645049 1.992946 3.661378 9.656239 1.046469 1.719229 6.531953 7.342757 0.000000 3.392816 2.705761 4.486207 4.230689 2.910485 1.916896 5.520949 5.839257 9.126115 3.755105 6.308991 7.173205 0.964800 1.589416 6.342950 0.000000 5.584958 6.245154 5.466849 4.467392 6.700182 7.547638 3.087796 4.850218 0.963615 11.781191 2.566305 1.556755 8.610790 9.502922 3.146548 8.578589 0.000000 6.357174 6.915810 6.334873 5.181870 7.481613 8.273663 3.756512 5.674553 1.557061 12.485011 3.194863 2.244415 9.273772 10.194817 3.853192 9.194725 0.963946 0.000000 3.550122 3.827552 2.721359 3.668761 4.947557 5.696287 2.874584 0.974158 4.600186 9.585067 2.488712 3.057742 6.688368 7.366326 1.449336 6.507296 4.293416 5.051169 0.000000 4.160650 4.164263 3.364139 4.423976 5.569665 6.209739 3.616460 1.572789 5.323391 9.908401 3.146491 3.755152 7.086442 7.723902 2.129648 6.802796 4.973881 5.641480 0.963862 0.000000 5.558718 5.307343 6.239105 6.605319 4.441128 3.522806 8.103713 7.826556 11.435986 0.963382 8.930244 9.730336 2.658524 1.669385 8.822171 3.119606 11.057256 11.783613 8.686147 8.990524 0.000000 5.919904 5.666071 6.413408 7.086335 4.869077 4.057774 8.539548 7.927883 11.827683 1.549235 9.318400 10.134594 3.353943 2.390828 9.107532 3.740552 11.482632 12.244780 8.819375 9.066852 0.963080 0.000000 2.115991 3.127064 2.891907 2.443034 0.964881 1.723820 4.057058 4.667292 6.803683 5.513821 4.985175 5.497836 2.959040 3.566840 5.101926 3.574792 6.557006 7.332451 5.390721 6.116268 4.879857 5.373260 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:.2983,.0557,.1657;.714,.4948,-1.0659;-.2475,1.0787,.9421;-.6643,-.9952,.0535;1.5092,-.5209,.8703;2.4009,-.6291,.2407;-2.1885,-.6684,-.4855;-1.6879,2.1154,.4122;-5.4616,-1.2529,1.1542;6.6376,-.5137,.1212;-3.0249,-.197,-.7282;-3.838,-.6279,-.311;3.4344,-.7423,-.5897;4.328,-.4197,-.3121;-2.9093,.8102,-.469;3.2374,-.3951,-1.4681;-5.1157,-1.3124,.2567;-5.779,-1.7545,-.2853;-2.5728,2.1377,.0054;-2.6322,2.9201,-.5544;5.857,.0491,.1667;6.1474,.9099,.4866;1.3366,-1.2924,1.4234; 1.9709522 0.2872099 0.2703894 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= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.91D-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= 296 296 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 -4.40890997e-01 -2.51527418e-01 -9.73045585e-02 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 -0.006175540 0.000888367 0.001256883 0.000541281 -0.006275817 -0.003132332 0.005919877 0.001197166 0.006134413 0.002679708 0.004136528 -0.003903182 -0.001692796 0.001251419 0.000729586 0.002312365 0.000863415 0.001603108 0.000208491 0.000312172 -0.000609109 -0.004468213 0.000403532 0.001958642 0.000920821 0.002370561 0.002494655 -0.003844214 -0.000619614 -0.000866656 -0.000176325 0.000593374 -0.000439246 -0.001335036 -0.001737127 0.000095653 -0.001932584 -0.001520447 -0.001259286 0.000692521 0.000700464 -0.000866644 0.000115362 0.000593132 -0.001140906 0.000540862 -0.000661215 -0.001981076 -0.000974264 -0.001178689 0.000076839 0.001913500 0.000971524 -0.002870895 0.000559611 0.000679979 -0.000803151 0.001348145 -0.002619503 0.001030752 0.001357522 0.001317870 -0.001138936 0.000598641 -0.002200004 0.003176894 0.000890265 0.000532913 0.000453993 0.006275817 0.002217203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.900116105943 -783.900116511710 -0.000000405767 -783.900116513298 -0.000000001588 -783.900116516118 -0.000000002819 -783.900116516284 -0.000000000166 -783.900116516285 -0.000000000000 -783.900116516 6 7.815383753791e+02 -3.118530321757e+03 9.175368304846e+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) PT8072.400S Wed Jun 28 08:34:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.855586 -0.325080 -0.367374 -0.374373 -0.734983 0.597693 0.365004 0.329069 0.318352 0.318085 -0.621100 0.543996 -0.667877 0.500889 0.492266 0.308003 -0.605073 0.321677 -0.561032 0.307369 -0.608968 0.309824 0.298044 1.00000 -24.78912 -24.77624 -24.76886 -19.33567 -19.31034 -19.30055 -19.29151 -19.28286 -19.27412 -7.00128 -1.33926 -1.29696 -1.29021 -1.23979 -1.20821 -1.18830 -1.17878 -1.17297 -1.15838 -0.75376 -0.74167 -0.73708 -0.72456 -0.71078 -0.70127 -0.69832 -0.68416 -0.66609 -0.64329 -0.62978 -0.59525 -0.58233 -0.56251 -0.55711 -0.55437 -0.54252 -0.53527 -0.52848 -0.52211 -0.51948 -0.50145 -0.49506 -0.49245 -0.48716 -0.48168 -0.46569 -0.13009 -0.11979 -0.10096 -0.09618 -0.07308 -0.06036 -0.03937 -0.03336 -0.02473 -0.01897 -0.01205 -0.00344 0.00723 0.01095 0.01799 0.02321 0.02895 0.03671 0.04509 0.04819 0.05210 0.06093 0.06763 0.07065 0.07714 0.08077 0.08350 0.08958 0.09805 0.10214 0.11952 0.12371 0.12772 0.12932 0.14339 0.14755 0.15392 0.16149 0.16558 0.16884 0.18263 0.18643 0.19326 0.19761 0.20930 0.21476 0.23154 0.24380 0.25202 0.26655 0.28031 0.29911 0.31041 0.32263 0.34457 0.35730 0.36504 0.36875 0.37131 0.37801 0.38637 0.39185 0.39680 0.41070 0.42647 0.42999 0.44369 0.46744 0.48313 0.48757 0.49414 0.52034 0.52347 0.62919 0.73373 0.75399 0.78903 0.79321 0.80940 0.81091 0.82780 0.83700 0.84221 0.84271 0.86641 0.87017 0.88395 0.88800 0.89873 0.91064 0.92464 0.95589 0.96913 1.01137 1.05508 1.08474 1.09653 1.11888 1.12574 1.14558 1.15492 1.16528 1.17942 1.18884 1.21702 1.22343 1.22755 1.23115 1.24506 1.25905 1.27228 1.28597 1.29341 1.30039 1.31785 1.32025 1.32655 1.33863 1.34499 1.35722 1.35911 1.38966 1.39959 1.41834 1.43768 1.45671 1.48937 1.50750 1.51716 1.54722 1.59809 1.60913 1.63650 1.71607 1.72380 1.76051 1.81310 1.83326 1.84191 1.84971 1.86943 1.89079 1.89714 1.91492 1.91916 1.92737 1.94434 1.96020 2.07337 2.08612 2.10564 2.13087 2.17070 2.19367 2.20767 2.21972 2.25496 2.27212 2.30506 2.36772 2.37846 2.43006 2.44274 2.44901 2.52371 2.54320 2.59300 2.60648 2.62993 2.68465 2.90561 2.92795 2.97396 2.98295 2.99610 2.99915 3.04457 3.05385 3.07136 3.08487 3.13616 3.14634 3.14944 3.17208 3.18569 3.20159 3.32498 3.48246 3.52777 3.52988 3.55400 3.56554 3.64061 3.64410 3.65201 3.66983 3.67905 3.68615 3.69406 3.69798 3.70767 3.72178 3.73313 3.74781 3.75115 3.76345 3.78238 3.85330 3.86085 3.95866 4.11369 4.12888 4.23510 4.50850 4.52121 4.77153 4.79457 4.81040 4.84074 4.88132 4.89363 5.14140 5.15271 5.20733 5.22000 5.33624 5.46433 5.47686 5.48583 5.53843 5.57477 5.67595 5.76159 6.16149 6.17950 6.22489 6.27333 6.29125 6.34541 6.42155 6.46871 6.49750 14.40534 49.68197 49.70928 49.72384 49.74448 49.75614 49.77634 66.69709 66.70162 66.70781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.903065 -0.358307 -0.359569 -0.404114 -0.702094 0.577025 0.365545 0.335171 0.323418 0.314525 -0.604118 0.558683 -0.692278 0.505993 0.494227 0.314786 -0.634921 0.328077 -0.592937 0.320398 -0.627074 0.314086 0.320414 1.00000 -4.32554384e-01 -3.47227868e-01 3.15252978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0994 -0.8826 0.8013 1.6217 67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281 78.0259 -33.3267 -44.6992 8.4960 0.5806 -5.5281 87.3440 30.5892 2.3805 -34.7315 -65.6107 27.9569 -5.3017 -8.9074 -3.9247 12.4798 1121.3799 -300.7554 -172.1820 588.1001 14.2756 -28.8769 -32.2511 -38.8825 -12.8594 -412.0436 -550.1584 -86.4316 -12.6136 47.9785 10.3065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9001165 3.576E-9 6.396E-6 40.6250026,-6.8843871,-33.7406155,34.0369419,-1.2725152,-4.5290228 C01 [X(B1F3H13O6)] 0.1998182 0.6057429 0.0142517 -0.000001812 0.000017934 0.000004371 -0.000002087 -0.000009600 -0.000004735 -0.000002228 -0.000002870 -0.000003163 0.000001969 -0.000008405 0.000002007 0.000001298 0.000018209 0.000000987 -0.000006275 -0.000028385 -0.000016344 -0.000005334 0.000003275 0.000000106 0.000007478 -0.000000520 -0.000000725 0.000001548 0.000000436 -0.000003783 0.000001944 -0.000000205 0.000003536 0.000002256 -0.000004098 0.000006320 0.000001586 0.000002818 -0.000001904 0.000004886 0.000011519 0.000011989 -0.000001433 -0.000001744 0.000001594 0.000001188 0.000003768 -0.000007768 0.000002255 0.000001446 0.000001634 -0.000001618 -0.000004667 0.000002404 -0.000001776 0.000001608 0.000002252 -0.000007987 -0.000002131 0.000003996 0.000000229 0.000001558 -0.000002276 -0.000002541 -0.000000549 -0.000003857 0.000002075 0.000002016 -0.000001694 0.000004376 -0.000001414 0.000005054 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:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7791,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.1211,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF101 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:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7792,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.121,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; Optimization basicity/ CONF101 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/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3721 1.3954 1.4295 1.515 1.6494 1.097 0.9649 1.3306 0.9903 0.9742 0.9636 0.9634 1.0104 1.0465 1.5568 0.9898 0.9648 1.6694 1.4493 0.9639 0.9639 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.5444 111.6445 107.2827 108.615 109.4423 107.1514 120.149 114.8545 115.3405 113.2982 112.0538 107.7079 113.3972 119.901 112.2736 108.8036 127.3808 107.7607 124.1484 109.0632 108.493 122.6125 124.3639 107.0635 128.4998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 2 8 23 20 1 2 8 23 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.7538 182.0375 182.5081 171.8658 180.9763 178.9432 182.744 178.5762 183.2453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -70.9763 53.6983 171.8321 -9.363 -143.9233 -131.7499 93.6898 110.656 -23.9043 -141.5639 -20.287 131.9279 2.7916 -93.4564 137.4073 79.0575 -112.0095 -44.5057 124.4273 -2.1546 124.7221 119.9474 -113.176 126.6802 -56.2945 -100.747 76.2783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00040 0.00048 0.00081 0.00116 0.00126 0.00138 0.00172 0.00436 0.00551 0.00631 0.00873 0.01002 0.01143 0.01413 0.01442 0.01603 0.01671 0.02136 0.02186 0.02297 0.02374 0.02659 0.02718 0.02898 0.02991 0.03681 0.04206 0.04337 0.04372 0.05301 0.05982 0.07433 0.07733 0.08041 0.08509 0.08894 0.09153 0.10367 0.10376 0.10459 0.10894 0.13201 0.15659 0.19001 0.26119 0.27689 0.28790 0.30688 0.33553 0.39750 0.41436 0.43575 0.44926 0.48740 0.52968 0.53122 0.53355 0.53481 0.53490 0.53769 0.53985 1.06474 Angle between quadratic step and forces= 62.33 degrees. 1 2 0.00107464 0.00000067 0.00000037 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.59284 2.63690 2.70137 2.86289 3.11697 2.07294 1.82336 2.51446 1.87138 1.84089 1.82097 1.82053 1.90937 1.97754 2.94184 1.87051 1.82321 3.15468 2.73885 1.82159 1.82143 1.81996 1.96427 1.94856 1.87244 1.89569 1.91013 1.87014 2.09700 2.00459 2.01307 1.97743 1.95571 1.87986 1.97915 2.09267 1.95954 1.89898 2.22321 1.88078 2.16680 1.90351 1.89356 2.13999 2.17056 1.86861 2.24274 3.08045 2.84059 3.17715 3.18537 2.99962 3.15863 3.12315 3.18948 3.11674 3.19823 -1.23877 0.93721 2.99904 -0.16342 -2.51194 -2.29947 1.63520 1.93131 -0.41721 -2.47076 -0.35407 2.30258 0.04872 -1.63112 2.39821 1.37981 -1.95493 -0.77677 2.17167 -0.03760 2.17681 2.09348 -1.97529 2.21099 -0.98252 -1.75837 1.33131 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00015 0.00002 0.00003 -0.00025 -0.00048 0.00083 -0.00002 -0.00147 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00007 0.00007 0.00002 -0.00056 0.00021 -0.00000 -0.00001 -0.00000 -0.00011 -0.00005 -0.00004 -0.00001 0.00014 0.00008 0.00035 -0.00029 0.00004 0.00039 0.00004 -0.00002 -0.00001 -0.00006 -0.00057 0.00009 0.00012 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00019 0.00003 -0.00016 -0.00039 0.00025 0.00006 0.00003 -0.00010 -0.00006 -0.00012 -0.00007 0.00036 -0.00001 -0.00089 -0.00107 -0.00086 0.00077 0.00042 0.00084 0.00050 0.00073 0.00038 0.00049 0.00060 -0.00067 -0.00000 -0.00052 0.00014 -0.00030 0.00062 -0.00031 0.00061 0.00001 0.00002 0.00002 0.00003 -0.00024 0.00124 -0.00110 0.00039 0.00015 0.00002 0.00003 -0.00025 -0.00048 0.00083 -0.00002 -0.00147 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00007 0.00007 0.00002 -0.00056 0.00021 -0.00000 -0.00001 -0.00000 -0.00011 -0.00005 -0.00004 -0.00001 0.00014 0.00008 0.00035 -0.00029 0.00004 0.00039 0.00004 -0.00002 -0.00001 -0.00006 -0.00057 0.00009 0.00012 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00019 0.00003 -0.00016 -0.00039 0.00025 0.00006 0.00003 -0.00010 -0.00006 -0.00012 -0.00007 0.00036 -0.00001 -0.00089 -0.00107 -0.00086 0.00077 0.00042 0.00084 0.00050 0.00073 0.00038 0.00049 0.00060 -0.00067 -0.00000 -0.00052 0.00014 -0.00030 0.00062 -0.00031 0.00061 0.00001 0.00002 0.00002 0.00003 -0.00024 0.00124 -0.00110 0.00039 2.59300 2.63692 2.70139 2.86265 3.11648 2.07377 1.82334 2.51299 1.87142 1.84087 1.82096 1.82052 1.90937 1.97745 2.94177 1.87058 1.82323 3.15412 2.73905 1.82159 1.82143 1.81995 1.96416 1.94851 1.87240 1.89568 1.91027 1.87023 2.09735 2.00430 2.01312 1.97782 1.95575 1.87984 1.97915 2.09260 1.95897 1.89907 2.22334 1.88076 2.16682 1.90352 1.89357 2.14000 2.17075 1.86864 2.24258 3.08007 2.84084 3.17722 3.18540 2.99952 3.15857 3.12303 3.18941 3.11710 3.19822 -1.23966 0.93614 2.99817 -0.16265 -2.51152 -2.29863 1.63569 1.93204 -0.41682 -2.47027 -0.35348 2.30191 0.04872 -1.63164 2.39835 1.37951 -1.95431 -0.77708 2.17228 -0.03760 2.17683 2.09350 -1.97526 2.21074 -0.98128 -1.75947 1.33169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002920 0.001075 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.421520e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 635.5736728186 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) -0.0186734419 0.000000 1.372073 0.000000 1.395385 2.301689 0.000000 1.429502 2.317964 2.294347 0.000000 1.514977 2.326547 2.376880 2.369794 0.000000 2.212573 2.411577 3.228373 3.092601 1.096954 0.000000 2.670684 3.180362 2.976206 1.649427 3.941162 4.646640 0.000000 2.871933 3.252771 1.852124 3.294289 4.169056 4.927439 2.967561 0.000000 5.988840 6.791346 5.715597 4.928749 7.014876 7.939946 3.707247 5.112497 0.000000 6.364955 6.124896 7.114341 7.317997 5.182821 4.239934 8.848236 8.735549 12.165685 0.000000 3.450567 3.817367 3.482964 2.611645 4.818482 5.528502 0.990290 2.904401 3.255151 9.704878 0.000000 4.219409 4.748846 4.168229 3.215635 5.477141 6.263218 1.659206 3.559781 2.274534 10.485090 1.010395 0.000000 3.323024 3.026091 4.383915 4.156490 2.426345 1.330595 5.624295 5.950440 9.079674 3.289114 6.483692 7.278587 0.000000 4.085755 3.803361 4.975366 5.038645 3.058514 2.015782 6.523581 6.568344 9.933878 2.351702 7.368056 8.168689 0.989833 0.000000 3.355661 3.685683 3.024581 2.927881 4.804998 5.547325 1.645049 1.992946 3.661378 9.656239 1.046469 1.719229 6.531953 7.342757 0.000000 3.392816 2.705761 4.486207 4.230689 2.910485 1.916896 5.520949 5.839257 9.126115 3.755105 6.308991 7.173205 0.964800 1.589416 6.342950 0.000000 5.584958 6.245154 5.466849 4.467392 6.700182 7.547638 3.087796 4.850218 0.963615 11.781191 2.566305 1.556755 8.610790 9.502922 3.146548 8.578589 0.000000 6.357174 6.915810 6.334873 5.181870 7.481613 8.273663 3.756512 5.674553 1.557061 12.485011 3.194863 2.244415 9.273772 10.194817 3.853192 9.194725 0.963946 0.000000 3.550122 3.827552 2.721359 3.668761 4.947557 5.696287 2.874584 0.974158 4.600186 9.585067 2.488712 3.057742 6.688368 7.366326 1.449336 6.507296 4.293416 5.051169 0.000000 4.160650 4.164263 3.364139 4.423976 5.569665 6.209739 3.616460 1.572789 5.323391 9.908401 3.146491 3.755152 7.086442 7.723902 2.129648 6.802796 4.973881 5.641480 0.963862 0.000000 5.558718 5.307343 6.239105 6.605319 4.441128 3.522806 8.103713 7.826556 11.435986 0.963382 8.930244 9.730336 2.658524 1.669385 8.822171 3.119606 11.057256 11.783613 8.686147 8.990524 0.000000 5.919904 5.666071 6.413408 7.086335 4.869077 4.057774 8.539548 7.927883 11.827683 1.549235 9.318400 10.134594 3.353943 2.390828 9.107532 3.740552 11.482632 12.244780 8.819375 9.066852 0.963080 0.000000 2.115991 3.127064 2.891907 2.443034 0.964881 1.723820 4.057058 4.667292 6.803683 5.513821 4.985175 5.497836 2.959040 3.566840 5.101926 3.574792 6.557006 7.332451 5.390721 6.116268 4.879857 5.373260 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:.2983,.0557,.1657;.714,.4948,-1.0659;-.2475,1.0787,.9421;-.6643,-.9952,.0535;1.5092,-.5209,.8703;2.4009,-.6291,.2407;-2.1885,-.6684,-.4855;-1.6879,2.1154,.4122;-5.4616,-1.2529,1.1542;6.6376,-.5137,.1212;-3.0249,-.197,-.7282;-3.838,-.6279,-.311;3.4344,-.7423,-.5897;4.328,-.4197,-.3121;-2.9093,.8102,-.469;3.2374,-.3951,-1.4681;-5.1157,-1.3124,.2567;-5.779,-1.7545,-.2853;-2.5728,2.1377,.0054;-2.6322,2.9201,-.5544;5.857,.0491,.1667;6.1474,.9099,.4866;1.3366,-1.2924,1.4234; 1.9709522 0.2872099 0.2703894 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.91D-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= 296 296 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900116516287 -783.900116516 1 7.815383745973e+02 -3.118530308717e+03 9.175368182272e+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= 2.88D+01 1.00D+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= 1.79D+00 1.62D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.00D-02 1.57D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.86D-05 8.62D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-07 3.41D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.96D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.537 1.653 59.386 -1.128 -0.622 54.568 77.409 1.964 71.329 -0.969 -0.909 68.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2641.300S Wed Jun 28 08:40:07 2023 -24.78912 -24.77624 -24.76886 -19.33567 -19.31034 -19.30055 -19.29151 -19.28286 -19.27412 -7.00128 -1.33926 -1.29696 -1.29021 -1.23979 -1.20821 -1.18830 -1.17878 -1.17297 -1.15838 -0.75376 -0.74167 -0.73708 -0.72456 -0.71078 -0.70127 -0.69832 -0.68416 -0.66609 -0.64329 -0.62978 -0.59525 -0.58233 -0.56251 -0.55711 -0.55437 -0.54252 -0.53527 -0.52848 -0.52211 -0.51948 -0.50145 -0.49506 -0.49245 -0.48716 -0.48168 -0.46569 -0.13009 -0.11979 -0.10096 -0.09618 -0.07308 -0.06036 -0.03937 -0.03336 -0.02473 -0.01897 -0.01205 -0.00344 0.00723 0.01095 0.01799 0.02321 0.02895 0.03671 0.04509 0.04819 0.05210 0.06093 0.06763 0.07065 0.07714 0.08077 0.08350 0.08958 0.09805 0.10214 0.11952 0.12371 0.12772 0.12932 0.14339 0.14755 0.15392 0.16149 0.16558 0.16884 0.18263 0.18643 0.19326 0.19761 0.20930 0.21476 0.23154 0.24380 0.25202 0.26655 0.28031 0.29911 0.31041 0.32263 0.34457 0.35730 0.36504 0.36875 0.37131 0.37801 0.38637 0.39185 0.39680 0.41070 0.42647 0.42999 0.44369 0.46744 0.48313 0.48757 0.49414 0.52034 0.52347 0.62919 0.73373 0.75399 0.78903 0.79321 0.80940 0.81091 0.82780 0.83700 0.84221 0.84271 0.86641 0.87017 0.88395 0.88800 0.89873 0.91064 0.92464 0.95589 0.96913 1.01137 1.05508 1.08474 1.09653 1.11888 1.12574 1.14558 1.15492 1.16528 1.17942 1.18884 1.21702 1.22343 1.22755 1.23115 1.24506 1.25905 1.27228 1.28597 1.29341 1.30039 1.31785 1.32025 1.32655 1.33863 1.34499 1.35722 1.35911 1.38966 1.39959 1.41834 1.43768 1.45671 1.48937 1.50750 1.51716 1.54722 1.59809 1.60913 1.63650 1.71607 1.72380 1.76051 1.81310 1.83326 1.84191 1.84971 1.86943 1.89079 1.89714 1.91492 1.91916 1.92737 1.94434 1.96020 2.07337 2.08612 2.10564 2.13087 2.17070 2.19367 2.20767 2.21972 2.25496 2.27212 2.30506 2.36772 2.37846 2.43006 2.44274 2.44901 2.52371 2.54320 2.59300 2.60648 2.62993 2.68465 2.90561 2.92795 2.97396 2.98295 2.99610 2.99915 3.04457 3.05385 3.07136 3.08487 3.13616 3.14634 3.14944 3.17208 3.18569 3.20159 3.32498 3.48246 3.52777 3.52988 3.55400 3.56554 3.64061 3.64410 3.65201 3.66983 3.67905 3.68615 3.69406 3.69798 3.70767 3.72178 3.73313 3.74781 3.75115 3.76345 3.78238 3.85330 3.86085 3.95866 4.11369 4.12888 4.23510 4.50850 4.52121 4.77153 4.79457 4.81040 4.84074 4.88132 4.89363 5.14140 5.15271 5.20733 5.22000 5.33624 5.46433 5.47686 5.48583 5.53843 5.57477 5.67595 5.76159 6.16149 6.17950 6.22489 6.27333 6.29125 6.34541 6.42155 6.46871 6.49750 14.40534 49.68197 49.70928 49.72384 49.74448 49.75614 49.77634 66.69709 66.70162 66.70781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.903065 -0.358308 -0.359569 -0.404114 -0.702094 0.577025 0.365545 0.335171 0.323419 0.314525 -0.604118 0.558683 -0.692279 0.505993 0.494227 0.314786 -0.634921 0.328077 -0.592937 0.320398 -0.627074 0.314086 0.320414 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.903065 -0.358308 -0.359569 -0.404114 0.195345 0.814337 0.128501 0.016574 0.062631 0.001538 1.00000 -4.32554485e-01 -3.47227587e-01 3.15252934e-01 7.55368086e+01 1.65250232e+00 5.93863859e+01 -1.12788036e+00 -6.21836216e-01 5.45676444e+01 -3.6271 -0.0010 -0.0008 -0.0005 1.1909 4.0319 12.1546 16.5079 23.3634 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 -783.9001165 1.09E-9 6.391E-6 0.1715521 0.1918212 -783.7082953 -783.7073512 -783.7818494 40.6250006,-6.8843858,-33.7406148,34.0369425,-1.2725156,-4.529022 C01 [X(B1F3H13O6)] 0.1998184 0.6057428 0.0142519 2.2754206 0.1457565 0.1437872 0.1578764 1.7545154 -0.0235161 0.1023136 -0.0319655 1.7515883 -0.5820233 0.007961 -0.0084209 -0.0145601 -0.8508585 -0.2130817 -0.0250107 -0.2233432 -0.5385965 -0.8571968 -0.0112998 -0.2800671 0.038637 -0.4332151 0.0287822 -0.3509038 0.0136295 -0.9020575 -1.0421026 -0.2815747 0.1208066 -0.3194847 -0.7500808 0.2143087 0.2290396 0.2493129 -0.5759159 -1.4599717 -0.2545034 -0.1734525 -0.2643617 -0.775809 -0.2218238 -0.1888648 -0.2648456 -0.6287429 0.9410969 0.6072352 0.3777635 0.7930228 0.9133167 0.4166466 0.5512929 0.4833435 0.5758606 1.0636715 0.136861 0.0019671 0.0385461 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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:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7791,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.1211,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read 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:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7792,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.121,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; 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/ CONF101 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 46 635.5736728186 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) -0.0186734419 0.000000 1.372073 0.000000 1.395385 2.301689 0.000000 1.429502 2.317964 2.294347 0.000000 1.514977 2.326547 2.376880 2.369794 0.000000 2.212573 2.411577 3.228373 3.092601 1.096954 0.000000 2.670684 3.180362 2.976206 1.649427 3.941162 4.646640 0.000000 2.871933 3.252771 1.852124 3.294289 4.169056 4.927439 2.967561 0.000000 5.988840 6.791346 5.715597 4.928749 7.014876 7.939946 3.707247 5.112497 0.000000 6.364955 6.124896 7.114341 7.317997 5.182821 4.239934 8.848236 8.735549 12.165685 0.000000 3.450567 3.817367 3.482964 2.611645 4.818482 5.528502 0.990290 2.904401 3.255151 9.704878 0.000000 4.219409 4.748846 4.168229 3.215635 5.477141 6.263218 1.659206 3.559781 2.274534 10.485090 1.010395 0.000000 3.323024 3.026091 4.383915 4.156490 2.426345 1.330595 5.624295 5.950440 9.079674 3.289114 6.483692 7.278587 0.000000 4.085755 3.803361 4.975366 5.038645 3.058514 2.015782 6.523581 6.568344 9.933878 2.351702 7.368056 8.168689 0.989833 0.000000 3.355661 3.685683 3.024581 2.927881 4.804998 5.547325 1.645049 1.992946 3.661378 9.656239 1.046469 1.719229 6.531953 7.342757 0.000000 3.392816 2.705761 4.486207 4.230689 2.910485 1.916896 5.520949 5.839257 9.126115 3.755105 6.308991 7.173205 0.964800 1.589416 6.342950 0.000000 5.584958 6.245154 5.466849 4.467392 6.700182 7.547638 3.087796 4.850218 0.963615 11.781191 2.566305 1.556755 8.610790 9.502922 3.146548 8.578589 0.000000 6.357174 6.915810 6.334873 5.181870 7.481613 8.273663 3.756512 5.674553 1.557061 12.485011 3.194863 2.244415 9.273772 10.194817 3.853192 9.194725 0.963946 0.000000 3.550122 3.827552 2.721359 3.668761 4.947557 5.696287 2.874584 0.974158 4.600186 9.585067 2.488712 3.057742 6.688368 7.366326 1.449336 6.507296 4.293416 5.051169 0.000000 4.160650 4.164263 3.364139 4.423976 5.569665 6.209739 3.616460 1.572789 5.323391 9.908401 3.146491 3.755152 7.086442 7.723902 2.129648 6.802796 4.973881 5.641480 0.963862 0.000000 5.558718 5.307343 6.239105 6.605319 4.441128 3.522806 8.103713 7.826556 11.435986 0.963382 8.930244 9.730336 2.658524 1.669385 8.822171 3.119606 11.057256 11.783613 8.686147 8.990524 0.000000 5.919904 5.666071 6.413408 7.086335 4.869077 4.057774 8.539548 7.927883 11.827683 1.549235 9.318400 10.134594 3.353943 2.390828 9.107532 3.740552 11.482632 12.244780 8.819375 9.066852 0.963080 0.000000 2.115991 3.127064 2.891907 2.443034 0.964881 1.723820 4.057058 4.667292 6.803683 5.513821 4.985175 5.497836 2.959040 3.566840 5.101926 3.574792 6.557006 7.332451 5.390721 6.116268 4.879857 5.373260 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:.2983,.0557,.1657;.714,.4948,-1.0659;-.2475,1.0787,.9421;-.6643,-.9952,.0535;1.5092,-.5209,.8703;2.4009,-.6291,.2407;-2.1885,-.6684,-.4855;-1.6879,2.1154,.4122;-5.4616,-1.2529,1.1542;6.6376,-.5137,.1212;-3.0249,-.197,-.7282;-3.838,-.6279,-.311;3.4344,-.7423,-.5897;4.328,-.4197,-.3121;-2.9093,.8102,-.469;3.2374,-.3951,-1.4681;-5.1157,-1.3124,.2567;-5.779,-1.7545,-.2853;-2.5728,2.1377,.0054;-2.6322,2.9201,-.5544;5.857,.0491,.1667;6.1474,.9099,.4866;1.3366,-1.2924,1.4234; 1.9709522 0.2872099 0.2703894 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.91D-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= 296 296 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900116516288 -783.900116516 1 7.815383751875e+02 -3.118530307399e+03 9.175368163182e+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 08:40:12 2023 -24.78912 -24.77624 -24.76887 -19.33567 -19.31034 -19.30055 -19.29151 -19.28286 -19.27412 -7.00128 -1.33926 -1.29696 -1.29021 -1.23979 -1.20821 -1.18830 -1.17878 -1.17297 -1.15838 -0.75376 -0.74167 -0.73708 -0.72456 -0.71078 -0.70127 -0.69832 -0.68416 -0.66609 -0.64329 -0.62978 -0.59525 -0.58233 -0.56251 -0.55711 -0.55437 -0.54252 -0.53527 -0.52848 -0.52211 -0.51948 -0.50145 -0.49506 -0.49245 -0.48716 -0.48168 -0.46569 -0.13009 -0.11979 -0.10096 -0.09618 -0.07308 -0.06036 -0.03937 -0.03336 -0.02473 -0.01897 -0.01205 -0.00344 0.00723 0.01095 0.01799 0.02321 0.02895 0.03671 0.04509 0.04819 0.05210 0.06093 0.06763 0.07065 0.07714 0.08077 0.08350 0.08958 0.09805 0.10214 0.11952 0.12371 0.12772 0.12932 0.14339 0.14755 0.15392 0.16149 0.16558 0.16884 0.18263 0.18643 0.19326 0.19761 0.20930 0.21476 0.23154 0.24380 0.25202 0.26655 0.28031 0.29911 0.31041 0.32263 0.34457 0.35730 0.36504 0.36875 0.37131 0.37801 0.38637 0.39185 0.39680 0.41070 0.42647 0.42999 0.44369 0.46744 0.48313 0.48757 0.49414 0.52034 0.52347 0.62919 0.73373 0.75399 0.78903 0.79321 0.80940 0.81091 0.82780 0.83700 0.84221 0.84271 0.86641 0.87017 0.88395 0.88800 0.89873 0.91064 0.92464 0.95589 0.96913 1.01137 1.05508 1.08474 1.09653 1.11888 1.12574 1.14558 1.15492 1.16528 1.17942 1.18884 1.21702 1.22343 1.22755 1.23115 1.24506 1.25905 1.27228 1.28597 1.29341 1.30039 1.31785 1.32025 1.32655 1.33863 1.34499 1.35722 1.35911 1.38966 1.39959 1.41834 1.43768 1.45671 1.48937 1.50750 1.51716 1.54722 1.59809 1.60913 1.63650 1.71607 1.72380 1.76051 1.81310 1.83326 1.84191 1.84971 1.86943 1.89079 1.89714 1.91492 1.91916 1.92737 1.94434 1.96020 2.07337 2.08612 2.10564 2.13087 2.17070 2.19367 2.20767 2.21972 2.25496 2.27212 2.30506 2.36772 2.37846 2.43006 2.44274 2.44901 2.52371 2.54320 2.59300 2.60648 2.62993 2.68465 2.90561 2.92795 2.97396 2.98295 2.99610 2.99915 3.04457 3.05385 3.07136 3.08487 3.13616 3.14634 3.14944 3.17208 3.18569 3.20159 3.32498 3.48246 3.52777 3.52988 3.55400 3.56554 3.64061 3.64410 3.65201 3.66983 3.67905 3.68615 3.69406 3.69798 3.70767 3.72178 3.73313 3.74781 3.75115 3.76345 3.78238 3.85330 3.86085 3.95866 4.11369 4.12888 4.23510 4.50850 4.52121 4.77153 4.79457 4.81040 4.84074 4.88132 4.89363 5.14140 5.15271 5.20733 5.22000 5.33624 5.46433 5.47686 5.48583 5.53843 5.57477 5.67595 5.76159 6.16149 6.17950 6.22489 6.27333 6.29125 6.34541 6.42155 6.46871 6.49750 14.40534 49.68197 49.70928 49.72384 49.74448 49.75614 49.77634 66.69709 66.70162 66.70781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.903065 -0.358308 -0.359569 -0.404114 -0.702094 0.577025 0.365545 0.335171 0.323418 0.314525 -0.604119 0.558683 -0.692278 0.505993 0.494227 0.314786 -0.634921 0.328077 -0.592937 0.320398 -0.627074 0.314086 0.320414 1.00000 -1.0994 -0.8826 0.8013 1.6217 67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281 78.0259 -33.3267 -44.6992 8.4960 0.5806 -5.5281 87.3440 30.5892 2.3805 -34.7315 -65.6107 27.9569 -5.3017 -8.9074 -3.9247 12.4798 1121.3800 -300.7554 -172.1820 588.1001 14.2756 -28.8769 -32.2511 -38.8825 -12.8594 -412.0436 -550.1584 -86.4316 -12.6136 47.9785 10.3065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF101 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9001165 RMSD=1.259e-09 Dipole=0.1998181,0.6057431,0.0142517 Quadrupole=40.6250033,-6.8843878,-33.7406155,34.036942,-1.2725149,-4.5290228 PG=C01 [X(B1F3H13O6)] 0 -0.2404227266 -0.0918697383 0.1952765222 0 -0.137071792 -1.3004592174 -0.4459837094 0 0.3436995198 -0.1068964083 1.4624292419 0 0.3516283239 0.9621344761 -0.5676293834 0 -1.7163819014 0.2245222142 0.3241029953 0 -2.3819429606 -0.4452183837 -0.2342739989 0 1.990688296 1.0459076861 -0.7321712557 0 2.1173958325 -0.5408637768 1.7723285509 0 4.3290953344 3.7791496858 0.1650029254 0 -6.1704371381 -2.3472630635 -0.3153874425 0 2.9628805109 0.922588889 -0.5896640758 0 3.4550329298 1.8040386864 -0.5480586697 0 -3.1210504639 -1.2898635388 -0.948961633 0 -3.9164899589 -1.7156344571 -0.5418198377 0 3.086988646 0.3364489818 0.2683186176 0 -2.5878757222 -1.9712506516 -1.3758981064 0 4.2511694517 3.1418061887 -0.5535199168 0 4.8759263452 3.3968646167 -1.2418632329 0 3.04524032 -0.4330189581 1.4958167852 0 3.4937392013 -1.2806109256 1.5931104435 0 -5.3034130887 -2.3846725041 0.1029124045 0 -5.3997735824 -2.9061217555 0.906857679 0 -1.9484603325 1.1565856147 0.2324938551 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7792,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.121,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; 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/ CONF101 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 46 635.5736728186 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) -0.0186734419 0.000000 1.372073 0.000000 1.395385 2.301689 0.000000 1.429502 2.317964 2.294347 0.000000 1.514977 2.326547 2.376880 2.369794 0.000000 2.212573 2.411577 3.228373 3.092601 1.096954 0.000000 2.670684 3.180362 2.976206 1.649427 3.941162 4.646640 0.000000 2.871933 3.252771 1.852124 3.294289 4.169056 4.927439 2.967561 0.000000 5.988840 6.791346 5.715597 4.928749 7.014876 7.939946 3.707247 5.112497 0.000000 6.364955 6.124896 7.114341 7.317997 5.182821 4.239934 8.848236 8.735549 12.165685 0.000000 3.450567 3.817367 3.482964 2.611645 4.818482 5.528502 0.990290 2.904401 3.255151 9.704878 0.000000 4.219409 4.748846 4.168229 3.215635 5.477141 6.263218 1.659206 3.559781 2.274534 10.485090 1.010395 0.000000 3.323024 3.026091 4.383915 4.156490 2.426345 1.330595 5.624295 5.950440 9.079674 3.289114 6.483692 7.278587 0.000000 4.085755 3.803361 4.975366 5.038645 3.058514 2.015782 6.523581 6.568344 9.933878 2.351702 7.368056 8.168689 0.989833 0.000000 3.355661 3.685683 3.024581 2.927881 4.804998 5.547325 1.645049 1.992946 3.661378 9.656239 1.046469 1.719229 6.531953 7.342757 0.000000 3.392816 2.705761 4.486207 4.230689 2.910485 1.916896 5.520949 5.839257 9.126115 3.755105 6.308991 7.173205 0.964800 1.589416 6.342950 0.000000 5.584958 6.245154 5.466849 4.467392 6.700182 7.547638 3.087796 4.850218 0.963615 11.781191 2.566305 1.556755 8.610790 9.502922 3.146548 8.578589 0.000000 6.357174 6.915810 6.334873 5.181870 7.481613 8.273663 3.756512 5.674553 1.557061 12.485011 3.194863 2.244415 9.273772 10.194817 3.853192 9.194725 0.963946 0.000000 3.550122 3.827552 2.721359 3.668761 4.947557 5.696287 2.874584 0.974158 4.600186 9.585067 2.488712 3.057742 6.688368 7.366326 1.449336 6.507296 4.293416 5.051169 0.000000 4.160650 4.164263 3.364139 4.423976 5.569665 6.209739 3.616460 1.572789 5.323391 9.908401 3.146491 3.755152 7.086442 7.723902 2.129648 6.802796 4.973881 5.641480 0.963862 0.000000 5.558718 5.307343 6.239105 6.605319 4.441128 3.522806 8.103713 7.826556 11.435986 0.963382 8.930244 9.730336 2.658524 1.669385 8.822171 3.119606 11.057256 11.783613 8.686147 8.990524 0.000000 5.919904 5.666071 6.413408 7.086335 4.869077 4.057774 8.539548 7.927883 11.827683 1.549235 9.318400 10.134594 3.353943 2.390828 9.107532 3.740552 11.482632 12.244780 8.819375 9.066852 0.963080 0.000000 2.115991 3.127064 2.891907 2.443034 0.964881 1.723820 4.057058 4.667292 6.803683 5.513821 4.985175 5.497836 2.959040 3.566840 5.101926 3.574792 6.557006 7.332451 5.390721 6.116268 4.879857 5.373260 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:.2983,.0557,.1657;.714,.4948,-1.0659;-.2475,1.0787,.9421;-.6643,-.9952,.0535;1.5092,-.5209,.8703;2.4009,-.6291,.2407;-2.1885,-.6684,-.4855;-1.6879,2.1154,.4122;-5.4616,-1.2529,1.1542;6.6376,-.5137,.1212;-3.0249,-.197,-.7282;-3.838,-.6279,-.311;3.4344,-.7423,-.5897;4.328,-.4197,-.3121;-2.9093,.8102,-.469;3.2374,-.3951,-1.4681;-5.1157,-1.3124,.2567;-5.779,-1.7545,-.2853;-2.5728,2.1377,.0054;-2.6322,2.9201,-.5544;5.857,.0491,.1667;6.1474,.9099,.4866;1.3366,-1.2924,1.4234; 1.9709522 0.2872099 0.2703894 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.91D-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= 296 296 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900116516287 -783.900116516 1 7.815383751875e+02 -3.118530307399e+03 9.175368163182e+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. PT737.500S Wed Jun 28 08:41:57 2023 -24.78912 -24.77624 -24.76887 -19.33567 -19.31034 -19.30055 -19.29151 -19.28286 -19.27412 -7.00128 -1.33926 -1.29696 -1.29021 -1.23979 -1.20821 -1.18830 -1.17878 -1.17297 -1.15838 -0.75376 -0.74167 -0.73708 -0.72456 -0.71078 -0.70127 -0.69832 -0.68416 -0.66609 -0.64329 -0.62978 -0.59525 -0.58233 -0.56251 -0.55711 -0.55437 -0.54252 -0.53527 -0.52848 -0.52211 -0.51948 -0.50145 -0.49506 -0.49245 -0.48716 -0.48168 -0.46569 -0.13009 -0.11979 -0.10096 -0.09618 -0.07308 -0.06036 -0.03937 -0.03336 -0.02473 -0.01897 -0.01205 -0.00344 0.00723 0.01095 0.01799 0.02321 0.02895 0.03671 0.04509 0.04819 0.05210 0.06093 0.06763 0.07065 0.07714 0.08077 0.08350 0.08958 0.09805 0.10214 0.11952 0.12371 0.12772 0.12932 0.14339 0.14755 0.15392 0.16149 0.16558 0.16884 0.18263 0.18643 0.19326 0.19761 0.20930 0.21476 0.23154 0.24380 0.25202 0.26655 0.28031 0.29911 0.31041 0.32263 0.34457 0.35730 0.36504 0.36875 0.37131 0.37801 0.38637 0.39185 0.39680 0.41070 0.42647 0.42999 0.44369 0.46744 0.48313 0.48757 0.49414 0.52034 0.52347 0.62919 0.73373 0.75399 0.78903 0.79321 0.80940 0.81091 0.82780 0.83700 0.84221 0.84271 0.86641 0.87017 0.88395 0.88800 0.89873 0.91064 0.92464 0.95589 0.96913 1.01137 1.05508 1.08474 1.09653 1.11888 1.12574 1.14558 1.15492 1.16528 1.17942 1.18884 1.21702 1.22343 1.22755 1.23115 1.24506 1.25905 1.27228 1.28597 1.29341 1.30039 1.31785 1.32025 1.32655 1.33863 1.34499 1.35722 1.35911 1.38966 1.39959 1.41834 1.43768 1.45671 1.48937 1.50750 1.51716 1.54722 1.59809 1.60913 1.63650 1.71607 1.72380 1.76051 1.81310 1.83326 1.84191 1.84971 1.86943 1.89079 1.89714 1.91492 1.91916 1.92737 1.94434 1.96020 2.07337 2.08612 2.10564 2.13087 2.17070 2.19367 2.20767 2.21972 2.25496 2.27212 2.30506 2.36772 2.37846 2.43006 2.44274 2.44901 2.52371 2.54320 2.59300 2.60648 2.62993 2.68465 2.90561 2.92795 2.97396 2.98295 2.99610 2.99915 3.04457 3.05385 3.07136 3.08487 3.13616 3.14634 3.14944 3.17208 3.18569 3.20159 3.32498 3.48246 3.52777 3.52988 3.55400 3.56554 3.64061 3.64410 3.65201 3.66983 3.67905 3.68615 3.69406 3.69798 3.70767 3.72178 3.73313 3.74781 3.75115 3.76345 3.78238 3.85330 3.86085 3.95866 4.11369 4.12888 4.23510 4.50850 4.52121 4.77153 4.79457 4.81040 4.84074 4.88132 4.89363 5.14140 5.15271 5.20733 5.22000 5.33624 5.46433 5.47686 5.48583 5.53843 5.57477 5.67595 5.76159 6.16149 6.17950 6.22489 6.27333 6.29125 6.34541 6.42155 6.46871 6.49750 14.40534 49.68197 49.70928 49.72384 49.74448 49.75614 49.77634 66.69709 66.70162 66.70781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.903065 -0.358308 -0.359569 -0.404114 -0.702094 0.577025 0.365545 0.335171 0.323418 0.314525 -0.604119 0.558683 -0.692278 0.505993 0.494227 0.314786 -0.634921 0.328077 -0.592937 0.320398 -0.627074 0.314086 0.320414 1.00000 -1.0994 -0.8826 0.8013 1.6217 67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281 78.0259 -33.3267 -44.6992 8.4960 0.5806 -5.5281 87.3440 30.5892 2.3805 -34.7315 -65.6107 27.9569 -5.3017 -8.9074 -3.9247 12.4798 1121.3800 -300.7554 -172.1820 588.1001 14.2756 -28.8769 -32.2511 -38.8825 -12.8594 -412.0436 -550.1584 -86.4316 -12.6136 47.9785 10.3065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF101 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9001165 RMSD=1.259e-09 Dipole=0.1998181,0.6057431,0.0142517 Quadrupole=40.6250033,-6.8843878,-33.7406155,34.036942,-1.2725149,-4.5290228 PG=C01 [X(B1F3H13O6)] 0 -0.2404227266 -0.0918697383 0.1952765222 0 -0.137071792 -1.3004592174 -0.4459837094 0 0.3436995198 -0.1068964083 1.4624292419 0 0.3516283239 0.9621344761 -0.5676293834 0 -1.7163819014 0.2245222142 0.3241029953 0 -2.3819429606 -0.4452183837 -0.2342739989 0 1.990688296 1.0459076861 -0.7321712557 0 2.1173958325 -0.5408637768 1.7723285509 0 4.3290953344 3.7791496858 0.1650029254 0 -6.1704371381 -2.3472630635 -0.3153874425 0 2.9628805109 0.922588889 -0.5896640758 0 3.4550329298 1.8040386864 -0.5480586697 0 -3.1210504639 -1.2898635388 -0.948961633 0 -3.9164899589 -1.7156344571 -0.5418198377 0 3.086988646 0.3364489818 0.2683186176 0 -2.5878757222 -1.9712506516 -1.3758981064 0 4.2511694517 3.1418061887 -0.5535199168 0 4.8759263452 3.3968646167 -1.2418632329 0 3.04524032 -0.4330189581 1.4958167852 0 3.4937392013 -1.2806109256 1.5931104435 0 -5.3034130887 -2.3846725041 0.1029124045 0 -5.3997735824 -2.9061217555 0.906857679 0 -1.9484603325 1.1565856147 0.2324938551 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:-.2404,-.0919,.1953;-.1371,-1.3005,-.446;.3437,-.1069,1.4624;.3516,.9621,-.5676;-1.7164,.2245,.3241;-2.3819,-.4452,-.2343;1.9907,1.0459,-.7322;2.1174,-.5409,1.7723;4.3291,3.7792,.165;-6.1704,-2.3473,-.3154;2.9629,.9226,-.5897;3.455,1.804,-.5481;-3.121,-1.2899,-.949;-3.9165,-1.7156,-.5418;3.087,.3364,.2683;-2.5879,-1.9713,-1.3759;4.2512,3.1418,-.5535;4.8759,3.3969,-1.2419;3.0452,-.433,1.4958;3.4937,-1.2806,1.5931;-5.3034,-2.3847,.1029;-5.3998,-2.9061,.9069;-1.9485,1.1566,.2325; 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/ CONF101 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 46 635.5736728186 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) -0.0186734419 0.000000 1.372073 0.000000 1.395385 2.301689 0.000000 1.429502 2.317964 2.294347 0.000000 1.514977 2.326547 2.376880 2.369794 0.000000 2.212573 2.411577 3.228373 3.092601 1.096954 0.000000 2.670684 3.180362 2.976206 1.649427 3.941162 4.646640 0.000000 2.871933 3.252771 1.852124 3.294289 4.169056 4.927439 2.967561 0.000000 5.988840 6.791346 5.715597 4.928749 7.014876 7.939946 3.707247 5.112497 0.000000 6.364955 6.124896 7.114341 7.317997 5.182821 4.239934 8.848236 8.735549 12.165685 0.000000 3.450567 3.817367 3.482964 2.611645 4.818482 5.528502 0.990290 2.904401 3.255151 9.704878 0.000000 4.219409 4.748846 4.168229 3.215635 5.477141 6.263218 1.659206 3.559781 2.274534 10.485090 1.010395 0.000000 3.323024 3.026091 4.383915 4.156490 2.426345 1.330595 5.624295 5.950440 9.079674 3.289114 6.483692 7.278587 0.000000 4.085755 3.803361 4.975366 5.038645 3.058514 2.015782 6.523581 6.568344 9.933878 2.351702 7.368056 8.168689 0.989833 0.000000 3.355661 3.685683 3.024581 2.927881 4.804998 5.547325 1.645049 1.992946 3.661378 9.656239 1.046469 1.719229 6.531953 7.342757 0.000000 3.392816 2.705761 4.486207 4.230689 2.910485 1.916896 5.520949 5.839257 9.126115 3.755105 6.308991 7.173205 0.964800 1.589416 6.342950 0.000000 5.584958 6.245154 5.466849 4.467392 6.700182 7.547638 3.087796 4.850218 0.963615 11.781191 2.566305 1.556755 8.610790 9.502922 3.146548 8.578589 0.000000 6.357174 6.915810 6.334873 5.181870 7.481613 8.273663 3.756512 5.674553 1.557061 12.485011 3.194863 2.244415 9.273772 10.194817 3.853192 9.194725 0.963946 0.000000 3.550122 3.827552 2.721359 3.668761 4.947557 5.696287 2.874584 0.974158 4.600186 9.585067 2.488712 3.057742 6.688368 7.366326 1.449336 6.507296 4.293416 5.051169 0.000000 4.160650 4.164263 3.364139 4.423976 5.569665 6.209739 3.616460 1.572789 5.323391 9.908401 3.146491 3.755152 7.086442 7.723902 2.129648 6.802796 4.973881 5.641480 0.963862 0.000000 5.558718 5.307343 6.239105 6.605319 4.441128 3.522806 8.103713 7.826556 11.435986 0.963382 8.930244 9.730336 2.658524 1.669385 8.822171 3.119606 11.057256 11.783613 8.686147 8.990524 0.000000 5.919904 5.666071 6.413408 7.086335 4.869077 4.057774 8.539548 7.927883 11.827683 1.549235 9.318400 10.134594 3.353943 2.390828 9.107532 3.740552 11.482632 12.244780 8.819375 9.066852 0.963080 0.000000 2.115991 3.127064 2.891907 2.443034 0.964881 1.723820 4.057058 4.667292 6.803683 5.513821 4.985175 5.497836 2.959040 3.566840 5.101926 3.574792 6.557006 7.332451 5.390721 6.116268 4.879857 5.373260 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:.2983,.0557,.1657;.714,.4948,-1.0659;-.2475,1.0787,.9421;-.6643,-.9952,.0535;1.5092,-.5209,.8703;2.4009,-.6291,.2407;-2.1885,-.6684,-.4855;-1.6879,2.1154,.4122;-5.4616,-1.2529,1.1542;6.6376,-.5137,.1212;-3.0249,-.197,-.7282;-3.838,-.6279,-.311;3.4344,-.7423,-.5897;4.328,-.4197,-.3121;-2.9093,.8102,-.469;3.2374,-.3951,-1.4681;-5.1157,-1.3124,.2567;-5.779,-1.7545,-.2853;-2.5728,2.1377,.0054;-2.6322,2.9201,-.5544;5.857,.0491,.1667;6.1474,.9099,.4866;1.3366,-1.2924,1.4234; 1.9709522 0.2872099 0.2703894 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= 6.26D-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= 534 534 534 534 534 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.905510354458 -783.942324692955 -0.036814338497 -783.942494451515 -0.000169758560 -783.942724954130 -0.000230502615 -783.942737479322 -0.000012525192 -783.942738479289 -0.000000999967 -783.942738532380 -0.000000053091 -783.942738541666 -0.000000009286 -783.942738541743 -0.000000000077 -783.942738542 9 7.814134105453e+02 -3.118648214800e+03 9.177370663360e+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. PT784S Wed Jun 28 08:43:36 2023 -24.78711 -24.77419 -24.76625 -19.33481 -19.30872 -19.30001 -19.29067 -19.28257 -19.27334 -6.99042 -1.33495 -1.29353 -1.28625 -1.23808 -1.20601 -1.18691 -1.17683 -1.17150 -1.15671 -0.75176 -0.73949 -0.73443 -0.72174 -0.70927 -0.69902 -0.69699 -0.68235 -0.66284 -0.64006 -0.62640 -0.59442 -0.58138 -0.56176 -0.55597 -0.55314 -0.54101 -0.53521 -0.52768 -0.52133 -0.51808 -0.50061 -0.49477 -0.49295 -0.48721 -0.48211 -0.46606 -0.13032 -0.11993 -0.10106 -0.09627 -0.07339 -0.06110 -0.04105 -0.03483 -0.02570 -0.02020 -0.01313 -0.00493 0.00500 0.00987 0.01592 0.02071 0.02743 0.03478 0.04299 0.04627 0.05043 0.05621 0.06401 0.06645 0.07110 0.07759 0.08167 0.08796 0.09353 0.09869 0.11443 0.11926 0.12277 0.12465 0.13447 0.14404 0.14983 0.15165 0.15853 0.16629 0.17436 0.18103 0.18478 0.19197 0.19844 0.21306 0.22069 0.23140 0.23861 0.24487 0.25885 0.26845 0.29713 0.30426 0.30675 0.32211 0.33211 0.34100 0.34817 0.35137 0.35467 0.35770 0.36437 0.37288 0.38144 0.38333 0.38624 0.39677 0.41636 0.42258 0.44242 0.45053 0.47215 0.48001 0.48373 0.48794 0.49844 0.50408 0.51581 0.52961 0.53624 0.54238 0.55503 0.57979 0.59167 0.60182 0.61012 0.61469 0.62209 0.62588 0.64193 0.66546 0.68234 0.69483 0.70590 0.71183 0.72298 0.73669 0.75134 0.76433 0.77576 0.77782 0.79613 0.81691 0.82417 0.82726 0.84231 0.84803 0.85107 0.86192 0.86460 0.88937 0.89738 0.90213 0.91497 0.92598 0.92699 0.93924 0.94955 0.95998 0.96802 0.98564 0.99414 0.99920 1.00869 1.01252 1.01464 1.02680 1.03442 1.04120 1.04663 1.05949 1.06351 1.07603 1.08288 1.09026 1.10343 1.11855 1.12772 1.13294 1.14554 1.15615 1.16927 1.17030 1.19060 1.19633 1.21484 1.23153 1.23434 1.23932 1.26026 1.26352 1.26892 1.28622 1.29522 1.30557 1.32195 1.32496 1.33949 1.34685 1.35867 1.36865 1.37385 1.37860 1.39447 1.39949 1.40609 1.41116 1.42507 1.44145 1.45783 1.47392 1.47917 1.49675 1.51427 1.52583 1.53383 1.55556 1.56070 1.58269 1.59882 1.62459 1.63758 1.65212 1.66827 1.67292 1.72070 1.73870 1.77650 1.80968 1.84041 1.86276 1.90401 1.92740 1.96970 2.04980 2.06609 2.10876 2.11904 2.12802 2.14401 2.15998 2.23329 2.33553 2.37206 2.42789 2.44468 2.51454 2.53193 2.55098 2.55966 2.58220 2.60342 2.61473 2.62296 2.64341 2.66081 2.69047 2.73347 2.74125 2.77733 2.79223 2.83163 2.89440 2.89940 2.91380 2.98720 3.01486 3.02546 3.04948 3.08158 3.10478 3.11732 3.12964 3.13239 3.14260 3.15656 3.16286 3.18010 3.19974 3.20300 3.21660 3.23129 3.24220 3.25996 3.27451 3.27847 3.29196 3.30283 3.32323 3.35257 3.37120 3.38664 3.40500 3.44738 3.48873 3.54299 3.56210 3.59780 3.63868 3.66948 3.67938 3.78005 3.80050 3.81046 3.82308 3.84381 3.85650 3.86707 3.88239 3.91858 3.94045 3.97159 3.98054 4.02853 4.06421 4.08240 4.11692 4.14847 4.17775 4.18894 4.19132 4.22931 4.38059 4.41599 4.44807 4.44909 4.48639 4.50373 4.52169 4.53609 4.55399 4.57736 4.59688 4.60877 4.61584 4.62342 4.62907 4.63891 4.65183 4.67035 4.70201 4.72639 4.77251 4.78337 4.79821 4.80771 4.81658 4.82270 4.83855 4.84558 4.86148 4.87376 4.88042 4.94261 4.95522 4.98617 4.99006 4.99577 5.01021 5.03970 5.05469 5.06616 5.07653 5.07798 5.08932 5.09416 5.10094 5.11072 5.12581 5.14780 5.15955 5.17117 5.20971 5.24849 5.25354 5.28239 5.29293 5.30526 5.31524 5.32655 5.33313 5.39069 5.39396 5.41353 5.43563 5.43967 5.44299 5.46606 5.48007 5.51836 5.54604 5.57058 5.58884 5.60492 5.64183 5.64811 5.65294 5.66685 5.70514 5.73928 5.79126 6.03148 6.25644 6.28853 6.33586 6.38512 6.41579 6.44095 6.52017 6.52355 6.52572 6.52835 6.53861 6.55546 6.56505 6.58894 6.60775 6.63729 6.65749 6.70054 6.74774 6.77849 6.77992 6.81185 6.83658 6.85151 6.86413 6.86818 6.88171 6.88195 6.90313 6.92344 6.95769 6.96491 7.03561 7.05674 7.10924 7.21212 7.24718 7.29189 7.33977 7.34879 7.56187 7.88386 7.91538 14.16806 14.18049 14.19131 14.20689 14.21239 14.23624 14.24081 14.24997 14.27516 14.28046 14.30274 14.30358 14.31241 14.31980 14.32398 14.35943 14.37726 14.45075 14.52104 14.52945 14.53320 14.54209 14.62651 14.67192 14.76354 14.80214 14.88515 14.89765 14.92542 14.95561 15.88529 19.21477 19.21953 19.22781 19.23092 19.25537 19.27072 19.27284 19.28462 19.32447 19.36754 19.41703 19.43958 19.46121 19.48696 19.52348 49.79408 49.83264 49.84995 49.87446 49.89560 49.99324 66.85054 66.93893 66.96365 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 1.149652 -0.300946 -0.416952 -0.499168 -0.822107 0.640830 0.390743 0.346180 0.252503 0.253830 -0.682749 0.560762 -0.687847 0.495575 0.592805 0.268326 -0.495795 0.258279 -0.583639 0.264191 -0.501921 0.252453 0.264995 1.00000 -1.1774 -0.9433 0.7932 1.7045 66.3208 -43.4691 -54.6877 7.9872 0.7096 -5.2711 76.9328 -32.8571 -44.0757 7.9872 0.7096 -5.2711 82.3677 29.7207 2.2347 -34.2004 -64.9147 26.5867 -5.7189 -8.6086 -3.7712 12.0717 1024.6134 -301.4817 -171.1473 566.6155 15.0310 -29.9291 -31.5225 -37.9504 -12.5247 -410.8553 -548.9175 -86.1032 -10.3076 47.1098 10.2560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF101 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9427385 RMSD=8.177e-09 Dipole=0.2214615,0.6329498,-0.0034289 Quadrupole=40.2445207,-7.1123648,-33.1321559,33.4211534,-1.1423174,-4.4404405 PG=C01 [X(B1F3H13O6)] 0 -0.2404227266 -0.0918697383 0.1952765222 0 -0.137071792 -1.3004592174 -0.4459837094 0 0.3436995198 -0.1068964083 1.4624292419 0 0.3516283239 0.9621344761 -0.5676293834 0 -1.7163819014 0.2245222142 0.3241029953 0 -2.3819429606 -0.4452183837 -0.2342739989 0 1.990688296 1.0459076861 -0.7321712557 0 2.1173958325 -0.5408637768 1.7723285509 0 4.3290953344 3.7791496858 0.1650029254 0 -6.1704371381 -2.3472630635 -0.3153874425 0 2.9628805109 0.922588889 -0.5896640758 0 3.4550329298 1.8040386864 -0.5480586697 0 -3.1210504639 -1.2898635388 -0.948961633 0 -3.9164899589 -1.7156344571 -0.5418198377 0 3.086988646 0.3364489818 0.2683186176 0 -2.5878757222 -1.9712506516 -1.3758981064 0 4.2511694517 3.1418061887 -0.5535199168 0 4.8759263452 3.3968646167 -1.2418632329 0 3.04524032 -0.4330189581 1.4958167852 0 3.4937392013 -1.2806109256 1.5931104435 0 -5.3034130887 -2.3846725041 0.1029124045 0 -5.3997735824 -2.9061217555 0.906857679 0 -1.9484603325 1.1565856147 0.2324938551