Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization acidity/ CONF14 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5015,-.3479,-.3696;-2.608,-.6854,-1.1426;-1.1878,1.0272,-.6382;-1.8281,-.4635,1.0003;-.355,-1.1952,-.6391;.0999,-.9327,-1.4567;1.5562,-2.5268,1.2464;.2786,1.9617,.3247;-.5276,.1232,2.4418;2.8775,.5485,-.4338;2.3309,1.2142,.0343;1.2288,.1583,-2.6152;1.8995,.3027,-1.9132;2.6961,-.266,.0545;.5824,.852,-2.4646;1.0424,2.1609,.8812;.8714,1.6221,1.6776;1.5301,-1.5848,1.0765;.7702,-1.4493,.4303;.3457,.2559,2.8317;.8704,-.4369,2.3931; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141424/Gau-27538.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141424/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 3 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 8 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.3913 1.4357 1.413 1.4509 1.9877 0.9718 1.5729 1.9512 0.9576 0.9658 0.9656 0.9803 1.7904 0.9667 1.8093 0.9816 0.9601 0.9766 1.8641 1.0067 1.8672 0.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 2 2 2 3 3 4 1 1 1 6 5 3 11 11 13 6 6 13 8 8 11 16 7 7 19 9 9 17 18 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 8 6 19 19 12 16 13 14 14 13 15 15 11 17 17 20 19 21 21 17 21 21 20 107.5859 109.5676 112.5543 108.0756 110.6081 108.3564 121.389 111.6171 122.2324 106.3042 157.1419 163.6457 100.5615 103.0836 101.4876 93.0349 85.4863 103.9774 100.6983 102.5686 102.577 163.4514 105.4759 119.2934 95.923 96.0747 101.9967 95.2035 161.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 10 10 5 10 10 5 11 13 19 11 13 19 16 12 18 16 12 18 2 1 8 2 1 8 -1 -1 -1 -2 -2 -2 168.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8951 178.6804 175.2576 179.1055 183.364 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 D29 D30 D31 D32 D33 D34 D35 D36 2 4 5 2 2 3 3 4 4 1 1 19 1 1 6 6 5 5 3 3 11 11 14 14 13 13 14 14 8 11 16 16 7 19 9 17 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 16 16 17 17 18 18 20 20 3 3 3 5 5 5 5 5 5 8 6 6 18 18 18 18 12 12 16 16 12 12 12 12 16 16 16 16 17 17 20 20 21 21 21 21 8 8 8 6 19 6 19 6 19 16 12 12 7 21 7 21 13 15 11 17 6 15 6 15 8 17 8 17 20 20 9 21 20 20 18 18 176.8781 58.6474 -59.8197 78.5152 -154.1227 -41.8626 85.4995 -160.1587 -32.7966 9.1749 74.1601 -61.3729 120.4291 -2.9255 -110.7734 125.872 41.4108 -62.3841 63.0197 -42.5948 -77.1424 7.809 27.6934 112.6448 15.2512 119.5782 -87.2283 17.0987 35.5977 -68.5612 -46.0692 56.6155 -127.368 -15.911 39.2945 -58.0588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 675.2230802553 21 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= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 20 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00215 0.00374 0.00660 0.00744 0.01001 0.01274 0.01609 0.01750 0.02193 0.02652 0.03456 0.03693 0.04544 0.04751 0.04948 0.05264 0.05670 0.05947 0.06134 0.06409 0.07450 0.07501 0.08025 0.08541 0.09440 0.09520 0.09979 0.10162 0.10949 0.11217 0.11584 0.12779 0.13730 0.15279 0.16371 0.16932 0.18933 0.19120 0.20179 0.21526 0.35545 0.36972 0.39157 0.42133 0.46629 0.48848 0.49991 0.50722 0.51539 0.52307 0.52505 0.54373 0.55152 0.55601 0.55970 0.58574 -1.97555217e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64304 2.75894 2.69261 2.73950 3.57167 1.83824 3.03218 3.74043 1.81524 1.83639 1.83686 1.85470 3.50527 1.83647 3.49134 1.85454 1.82691 1.84863 3.57246 1.90436 3.61269 1.84076 1.87625 1.91644 1.97769 1.87855 1.91366 1.89877 2.12115 1.92161 2.12319 1.84134 2.64207 2.86133 1.74119 1.79804 1.79609 1.64552 1.41098 1.80745 1.74343 1.79366 1.79080 2.80425 1.85008 2.15240 1.67896 1.66438 1.78378 1.70880 2.75249 2.88964 2.91805 3.07549 3.05627 3.13131 3.21770 2.87370 0.81023 -1.25253 1.38859 -2.72955 -0.70757 1.45748 -2.75773 -0.59268 0.63425 1.04520 -1.27520 2.32816 0.08670 -1.78246 2.25927 0.95522 -0.84362 0.78182 -1.05890 -1.47002 -0.06745 0.35654 1.75911 0.30237 2.12036 -1.50440 0.31359 0.67665 -1.12742 -0.84105 0.95913 -2.32171 -0.33586 0.66967 -1.02803 -0.00005 -0.00002 0.00009 -0.00006 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00009 0.00001 -0.00000 -0.00009 -0.00061 0.00001 0.00013 -0.00028 -0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00082 -0.00000 -0.00002 -0.00005 0.00059 -0.00004 -0.00101 0.00004 -0.00005 -0.00010 0.00001 -0.00001 0.00013 0.00002 -0.00037 0.00036 0.00000 -0.00045 -0.00010 -0.00015 -0.00024 -0.00001 -0.00006 -0.00014 0.00078 0.00004 0.00044 0.00017 -0.00027 0.00002 0.00005 -0.00031 0.00019 -0.00027 -0.00000 -0.00008 0.00015 0.00019 0.00009 -0.00024 -0.00004 -0.00003 0.00001 -0.00049 -0.00034 -0.00043 0.00056 0.00026 0.00053 0.00023 0.00046 0.00016 0.00221 -0.00169 -0.00161 0.00008 0.00030 0.00010 0.00032 0.00149 0.00140 -0.00189 -0.00177 -0.00002 0.00075 -0.00009 0.00068 -0.00006 0.00018 0.00002 0.00026 -0.00063 -0.00106 0.00072 0.00066 -0.00062 -0.00053 0.00031 0.00061 -0.00010 -0.00005 0.00021 -0.00009 0.00033 -0.00001 -0.00020 0.00029 -0.00000 -0.00002 -0.00000 0.00000 0.00015 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00004 0.00004 0.00013 -0.00001 0.00005 -0.00008 0.00009 0.00000 -0.00005 -0.00002 -0.00002 -0.00016 0.00006 -0.00011 0.00024 0.00003 -0.00007 0.00001 -0.00007 0.00001 -0.00029 -0.00002 -0.00024 0.00007 0.00010 -0.00010 -0.00005 -0.00005 -0.00013 -0.00011 -0.00001 0.00002 0.00004 0.00028 -0.00014 0.00019 -0.00019 -0.00003 0.00004 -0.00022 -0.00016 -0.00011 0.00017 -0.00010 0.00008 -0.00019 0.00012 -0.00015 0.00029 0.00010 0.00023 0.00010 0.00023 -0.00015 -0.00002 -0.00011 -0.00007 -0.00005 -0.00010 0.00016 -0.00013 0.00013 -0.00016 -0.00000 0.00005 0.00005 0.00010 -0.00014 0.00007 0.00000 -0.00002 -0.00006 -0.00024 0.00008 0.00019 -0.00000 -0.00005 0.00020 -0.00018 -0.00028 -0.00001 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00015 -0.00003 -0.00079 -0.00002 -0.00002 -0.00007 0.00063 -0.00000 -0.00087 0.00003 -0.00000 -0.00018 0.00010 -0.00000 0.00007 -0.00000 -0.00040 0.00019 0.00006 -0.00056 0.00014 -0.00012 -0.00031 -0.00001 -0.00013 -0.00012 0.00049 0.00002 0.00019 0.00025 -0.00018 -0.00008 0.00000 -0.00036 0.00006 -0.00038 -0.00001 -0.00006 0.00019 0.00047 -0.00005 -0.00005 -0.00023 -0.00006 0.00005 -0.00071 -0.00050 -0.00054 0.00073 0.00016 0.00061 0.00005 0.00058 0.00001 0.00250 -0.00159 -0.00138 0.00018 0.00053 -0.00005 0.00030 0.00139 0.00133 -0.00194 -0.00187 0.00014 0.00062 0.00004 0.00052 -0.00006 0.00024 0.00007 0.00037 -0.00077 -0.00100 0.00072 0.00064 -0.00068 -0.00078 0.00039 0.00080 2.64304 2.75889 2.69281 2.73933 3.57139 1.83824 3.03212 3.74043 1.81523 1.83639 1.83685 1.85475 3.50543 1.83645 3.49054 1.85452 1.82688 1.84856 3.57309 1.90435 3.61182 1.84079 1.87624 1.91626 1.97779 1.87855 1.91373 1.89877 2.12075 1.92180 2.12325 1.84078 2.64221 2.86121 1.74088 1.79803 1.79597 1.64539 1.41147 1.80747 1.74362 1.79390 1.79063 2.80417 1.85008 2.15204 1.67902 1.66400 1.78377 1.70874 2.75267 2.89011 2.91800 3.07544 3.05604 3.13124 3.21774 2.87299 0.80973 -1.25306 1.38932 -2.72939 -0.70696 1.45752 -2.75715 -0.59267 0.63675 1.04361 -1.27659 2.32834 0.08723 -1.78251 2.25957 0.95661 -0.84229 0.77988 -1.06078 -1.46988 -0.06683 0.35658 1.75963 0.30231 2.12060 -1.50433 0.31395 0.67587 -1.12842 -0.84032 0.95978 -2.32239 -0.33663 0.67005 -1.02724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.001140 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.753218e-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 3 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 8 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.3986 1.46 1.4249 1.4497 1.89 0.9728 1.6046 1.9793 0.9606 0.9718 0.972 0.9815 1.8549 0.9718 1.8475 0.9814 0.9668 0.9783 1.8905 1.0077 1.9118 0.9741 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 2 2 2 3 3 4 1 1 1 6 5 3 11 11 13 6 6 13 8 8 11 16 7 7 19 9 9 17 18 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 8 6 19 19 12 16 13 14 14 13 15 15 11 17 17 20 19 21 21 17 21 21 20 107.5009 109.8037 113.3133 107.6332 109.6445 108.7914 121.533 110.1001 121.6501 105.5009 151.3796 163.9423 99.7629 103.0199 102.9086 94.2812 80.8431 103.5592 99.8911 102.7691 102.6055 160.6718 106.0016 123.3233 96.1973 95.362 102.203 97.9071 157.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 10 10 5 10 10 11 13 19 11 13 16 12 18 16 12 2 1 8 2 1 -1 -1 -1 -2 -2 165.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1919 176.2128 175.1113 179.4107 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 D29 D30 D31 D32 D33 D34 D35 2 4 5 2 2 3 3 4 4 1 1 19 1 1 6 6 5 5 3 3 11 11 14 14 13 13 14 14 8 11 16 16 7 19 9 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 16 16 17 17 18 18 20 3 3 3 5 5 5 5 5 5 8 6 6 18 18 18 18 12 12 16 16 12 12 12 12 16 16 16 16 17 17 20 20 21 21 21 8 8 8 6 19 6 19 6 19 16 12 12 7 21 7 21 13 15 11 17 6 15 6 15 8 17 8 17 20 20 9 21 20 20 18 164.651 46.4229 -71.7644 79.5602 -156.3919 -40.5407 83.5072 -158.0061 -33.9582 36.3396 59.8853 -73.0637 133.3939 4.9676 -102.1272 129.4465 54.7299 -48.3361 44.7952 -60.6706 -84.226 -3.8647 20.4284 100.7897 17.3246 121.4879 -86.196 17.9672 38.7689 -64.5965 -48.1885 54.9543 -133.024 -19.2432 38.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226556314 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5015,-.3479,-.3696;-2.608,-.6854,-1.1426;-1.1878,1.0272,-.6382;-1.8281,-.4635,1.0003;-.355,-1.1952,-.6391;.0999,-.9327,-1.4567;1.5562,-2.5268,1.2464;.2786,1.9617,.3247;-.5276,.1232,2.4418;2.8775,.5485,-.4338;2.3309,1.2142,.0343;1.2288,.1583,-2.6152;1.8995,.3027,-1.9132;2.6961,-.266,.0545;.5824,.852,-2.4646;1.0424,2.1609,.8812;.8714,1.6221,1.6776;1.5301,-1.5848,1.0765;.7702,-1.4493,.4303;.3457,.2559,2.8317;.8704,-.4369,2.3931; 0.000000 1.391344 0.000000 1.435712 2.281267 0.000000 1.412994 2.291128 2.305794 0.000000 1.450860 2.364185 2.373309 2.322236 0.000000 2.021924 2.737224 2.483800 3.158148 0.971777 0.000000 4.087601 5.141834 4.869498 3.971312 2.996784 3.459551 0.000000 2.997471 4.182393 1.987676 3.282718 3.361058 3.403419 4.756988 0.000000 3.012312 4.222486 3.277090 2.028157 3.355522 4.087383 3.576837 2.917564 0.000000 4.470187 5.667007 4.098443 5.022246 3.678532 3.309878 3.745162 3.053980 4.477084 0.000000 4.158176 5.420920 3.587287 4.587516 3.670577 3.436571 4.008083 2.203460 3.893262 0.980316 0.000000 3.571233 4.195434 3.240942 4.775290 2.871575 1.951192 4.714786 3.577530 5.353486 2.762068 3.057733 0.000000 3.791160 4.678445 3.417932 4.792798 2.991700 2.230113 4.255261 3.223129 4.988953 1.790436 2.193195 0.981555 0.000000 4.219698 5.453608 4.151671 4.626209 3.263990 3.077057 2.798499 3.298478 4.030263 0.966733 1.524685 3.075710 2.197649 0.000000 3.189250 3.780208 2.549498 4.421128 2.898729 2.105736 5.112354 3.017260 5.082882 3.079530 3.071300 0.960122 1.529884 3.473166 0.000000 3.785477 5.051997 2.927100 3.891234 3.940517 3.990576 4.729905 0.965842 3.008781 2.774226 1.809305 4.033645 3.463624 3.050842 3.622011 0.000000 3.701690 5.038298 3.155527 3.477959 3.848193 4.116593 4.227135 1.515619 2.188196 3.103985 2.235360 4.549614 3.961341 3.086875 4.223046 0.976595 0.000000 3.579366 4.780946 4.141234 3.541337 2.578504 2.981233 0.957574 3.835303 3.002620 2.940581 3.092225 4.093652 3.554925 2.035504 4.401755 3.782362 3.328620 0.000000 2.648299 3.803909 3.332922 2.836903 1.572940 2.068026 1.563604 3.447901 2.864143 3.029549 3.112378 3.474159 3.136368 2.291386 3.702904 3.648421 3.316595 1.006707 0.000000 3.744956 5.040359 3.871253 2.932100 3.826570 4.456802 3.423695 3.033014 0.965615 4.142240 3.561509 5.518878 4.993056 3.675486 5.334924 2.814012 1.864087 2.805636 2.975656 0.000000 3.642337 4.966161 3.945740 3.036956 3.357245 3.957368 2.480561 3.222107 1.506875 3.604214 3.228470 5.056331 4.488977 2.971790 5.034041 3.010623 2.179787 1.867231 2.210873 0.973406 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.662,.0267,.0042;2.9594,.5214,.0933;1.1351,.4185,-1.2725;1.6894,-1.3852,.0526;.8096,.5042,1.0768;.5052,1.4127,.9148;-1.1528,-.9712,2.7952;-.6728,-.1554,-1.8667;.005,-2.4774,-.2354;-2.6786,1.0933,.0683;-2.4035,.5464,-.6973;-.5379,2.8387,.0868;-1.3641,2.3087,.0926;-2.4446,.5415,.8268;-.1024,2.5803,-.7289;-1.5665,-.5206,-1.895;-1.4695,-1.3582,-1.4023;-1.2877,-.7696,1.8689;-.4479,-.3013,1.5708;-.9415,-2.6591,-.176;-1.1968,-2.147,.6114; 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0.000000 1.398638 0.000000 1.459969 2.305607 0.000000 1.424866 2.310151 2.328533 0.000000 1.449683 2.379630 2.378266 2.337218 0.000000 2.004268 2.742809 2.447597 3.157548 0.972756 0.000000 4.172366 5.272853 4.884019 4.115262 3.053758 3.460730 0.000000 2.930883 4.092716 1.890048 3.117377 3.420771 3.497164 4.814732 0.000000 2.943702 4.127407 3.293409 1.881415 3.310166 4.058165 3.658985 2.900027 0.000000 4.392460 5.625862 3.913814 4.899391 3.708743 3.367622 3.651955 3.061465 4.420090 0.000000 4.114784 5.398330 3.446637 4.476819 3.747319 3.544967 3.983488 2.230370 3.871731 0.981465 0.000000 3.428010 4.081666 2.941933 4.637267 2.871305 1.979349 4.719303 3.512731 5.251577 2.820244 3.096720 0.000000 3.681508 4.599662 3.154563 4.678498 3.015960 2.273971 4.249730 3.194241 4.929680 1.854911 2.240846 0.981379 0.000000 4.134292 5.412106 3.977186 4.501233 3.274599 3.113118 2.692187 3.289530 3.944130 0.971821 1.528881 3.143253 2.278275 0.000000 2.906185 3.535688 2.132157 4.119014 2.777762 2.059951 5.012070 2.870516 4.840141 3.104296 3.072887 0.966757 1.530554 3.457152 0.000000 3.735202 4.981879 2.836675 3.735405 4.021133 4.105782 4.798087 0.971777 3.009858 2.806549 1.847536 4.014552 3.477715 3.070474 3.528808 0.000000 3.674064 4.987990 3.117807 3.337262 3.937185 4.233417 4.333635 1.523665 2.205024 3.135425 2.271395 4.546988 3.994585 3.106903 4.114122 0.978253 0.000000 3.589234 4.825408 4.101297 3.561920 2.609279 2.992845 0.960581 3.872442 3.006864 2.893838 3.094879 4.110993 3.578680 1.968054 4.300807 3.840260 3.412828 0.000000 2.667837 3.850418 3.327713 2.862647 1.604561 2.086901 1.572246 3.519423 2.847622 3.031801 3.169164 3.505619 3.181486 2.268288 3.613645 3.740691 3.424589 1.007743 0.000000 3.702681 4.978492 3.876459 2.808691 3.831288 4.479967 3.513698 3.037640 0.972027 4.119580 3.562858 5.478006 4.989664 3.625652 5.157909 2.832150 1.890464 2.837198 2.996368 0.000000 3.650992 4.974744 3.966763 2.990365 3.405071 4.015501 2.568116 3.262866 1.514584 3.593485 3.246823 5.071773 4.529510 2.933429 4.915832 3.060263 2.242624 1.911755 2.255284 0.974090 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.621,-.09,.0359;2.9776,.2478,.0786;1.0669,.4725,-1.1921;1.4781,-1.5059,-.035;.872,.3983,1.177;.6613,1.3407,1.0601;-1.3977,-.8092,2.825;-.6062,-.0885,-1.8692;-.1536,-2.4255,-.2128;-2.5534,1.2764,.0589;-2.3386,.7292,-.727;-.1924,2.819,.0581;-1.0834,2.4077,.0658;-2.369,.6763,.8007;.2557,2.3752,-.6745;-1.5265,-.3892,-1.953;-1.5167,-1.2481,-1.4847;-1.4072,-.6626,1.8757;-.4991,-.2931,1.6426;-1.114,-2.5748,-.1996;-1.3884,-2.0806,.5937; 0.9471074 0.7527986 0.6081357 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= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 21 MxSgA2= 21. 1 -4.75084603e-01 -3.38167464e-01 8.15669907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001306308 -0.003433845 -0.001208021 -0.006826584 -0.002343541 -0.005204466 0.005882630 0.008128731 -0.001291801 0.000533162 0.000213275 0.009372543 0.002730736 -0.000815040 -0.000026541 -0.000441265 -0.000182295 -0.000944311 0.000622484 -0.003081656 0.000555100 -0.005218314 -0.000898819 -0.003061958 -0.005431973 -0.001354021 -0.001796122 0.001818001 0.000413778 -0.002771432 -0.000490059 0.002021078 0.001696639 0.000057630 -0.003046806 -0.002054727 0.002123296 0.000804673 0.000783712 -0.000435467 -0.003568442 0.002925073 -0.003373517 0.003099616 0.000312834 0.003253308 0.001395761 -0.000611969 -0.000440441 -0.000366821 0.003165021 0.003639204 0.003445258 0.001759149 -0.003102307 -0.000503916 -0.002238795 0.001908234 0.002821849 0.001212061 0.001884934 -0.002748818 -0.000571988 0.009372543 0.002946996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.056054181711 -783.056055231380 -0.000001049669 -783.056055203290 0.000000028090 -783.056055258308 -0.000000055019 -783.056055258463 -0.000000000155 -783.056055258481 -0.000000000017 -783.056055258506 -0.000000000025 -783.056055259 7 7.806802170752e+02 -3.229380346187e+03 9.873721702260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT7273.400S Wed Jun 28 08:49:58 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 B F F F O H H H H O H O H H H O H O H O H 1.029017 -0.393606 -0.513076 -0.490153 -0.917883 0.351248 0.272244 0.283846 0.288559 -0.691717 0.373112 -0.653287 0.412398 0.316592 0.258474 -0.662918 0.346536 -0.793870 0.470414 -0.647628 0.361695 -1.00000 -24.50551 -24.50452 -24.48937 -19.01796 -18.99507 -18.99055 -18.98984 -18.98899 -18.97871 -6.71297 -1.05292 -1.01369 -1.00520 -0.90852 -0.88912 -0.88582 -0.87770 -0.86959 -0.86157 -0.43589 -0.43162 -0.40250 -0.40172 -0.39812 -0.39511 -0.37987 -0.35642 -0.35416 -0.31149 -0.29530 -0.28775 -0.28009 -0.27146 -0.26605 -0.26361 -0.26064 -0.24341 -0.23888 -0.22529 -0.21811 -0.21414 -0.19436 -0.19181 -0.18656 -0.18130 -0.17737 0.10748 0.13639 0.14657 0.14773 0.17840 0.19511 0.20398 0.21586 0.22382 0.24811 0.25674 0.26045 0.26320 0.26835 0.27628 0.28043 0.29509 0.30110 0.30379 0.31782 0.32904 0.34122 0.34192 0.34444 0.35166 0.35779 0.36581 0.37200 0.37445 0.37877 0.38120 0.39137 0.39331 0.40138 0.41310 0.41750 0.41986 0.43010 0.44160 0.45275 0.45389 0.46227 0.46833 0.49634 0.52072 0.52996 0.54182 0.54496 0.57111 0.57360 0.60149 0.60286 0.62229 0.62972 0.64371 0.64956 0.65710 0.66411 0.67952 0.69369 0.70068 0.71825 0.73026 0.73805 0.75332 0.75890 0.77075 0.78682 0.80488 0.89824 1.05554 1.06966 1.08637 1.10896 1.11096 1.11546 1.12517 1.12633 1.14174 1.15289 1.16080 1.16462 1.18634 1.19178 1.19546 1.22281 1.24297 1.25829 1.30869 1.33509 1.38868 1.38985 1.39615 1.40766 1.41927 1.42827 1.44624 1.46351 1.48779 1.49097 1.50375 1.50992 1.52033 1.53343 1.53579 1.53786 1.54293 1.55722 1.55938 1.56505 1.58547 1.60301 1.60859 1.62975 1.63814 1.64702 1.66862 1.69458 1.70035 1.71781 1.74796 1.78720 1.79069 1.84319 1.86051 1.86626 1.90186 1.91765 1.93480 1.97604 2.09965 2.15399 2.19111 2.21148 2.24757 2.30364 2.32977 2.35030 2.35838 2.36673 2.40973 2.41964 2.42319 2.47487 2.48578 2.51972 2.59777 2.63776 2.69429 2.73726 2.75739 2.80428 2.82327 2.85779 2.87969 2.88566 2.91844 2.94958 3.18158 3.23055 3.23460 3.24633 3.25090 3.26758 3.27168 3.28562 3.29387 3.29838 3.31404 3.34314 3.37662 3.42122 3.47260 3.48143 3.49585 3.50790 3.65973 3.79850 3.83818 3.84848 3.87111 3.88282 3.93236 3.94930 3.95237 3.97208 3.98111 3.99168 4.01391 4.02251 4.03525 4.04140 4.04865 4.05580 4.06946 4.09086 4.11355 4.23223 4.35627 4.37424 4.49712 4.78459 4.80063 5.13785 5.14929 5.15324 5.16532 5.19370 5.24067 5.41984 5.47680 5.51642 5.53908 5.56027 5.63094 5.71690 5.77847 5.78617 5.80663 5.81332 5.82186 6.45744 6.46720 6.48911 6.54130 6.56699 6.60094 6.62357 6.74511 6.78424 14.68923 50.01767 50.02849 50.04091 50.05005 50.07297 50.10328 66.97476 66.99212 66.99605 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 B F F F O H H H H O H O H H H O H O H O H 1.011893 -0.378372 -0.519084 -0.492233 -0.875501 0.330344 0.273709 0.291632 0.291495 -0.689405 0.360774 -0.638298 0.393208 0.328546 0.265128 -0.670926 0.340252 -0.781445 0.455457 -0.642410 0.345235 -1.00000 -4.10279828e-01 -4.12260017e-01 1.03771048e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0428 -1.0479 2.6376 3.0236 -92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999 -11.1495 -5.1803 16.3298 1.7507 -6.5240 -4.1999 1.2551 -15.7856 33.7107 23.7534 -10.7134 7.3958 2.6247 -3.1996 -1.9302 4.6008 -1307.4795 -1119.2475 -453.3942 39.6639 -23.5317 -23.6965 -22.8724 -71.3355 -31.4895 -363.9813 -273.4842 -209.0443 -8.3519 -10.6327 -2.2638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0560553 1.712E-9 3.122E-5 -6.4192238,10.0058128,-3.586589,-7.3731218,0.5630022,-4.3210573 C01 [X(B1F3H11O6)] 0.4611575 -0.9702716 0.5109184 0.000050549 -0.000027832 -0.000158628 0.000027927 0.000018067 0.000044742 -0.000000442 -0.000024653 -0.000020688 -0.000036453 -0.000005289 0.000082730 -0.000061947 0.000002348 0.000013526 0.000029253 0.000043108 0.000049704 -0.000011309 0.000004280 0.000008127 0.000001279 -0.000004738 0.000031485 0.000012645 0.000012177 -0.000002448 0.000019845 -0.000017314 0.000030012 -0.000025912 0.000008393 -0.000011344 0.000007194 0.000006027 -0.000009968 -0.000017819 -0.000003644 -0.000012664 0.000003158 0.000013624 -0.000013077 0.000007475 -0.000010185 0.000001940 -0.000019656 -0.000022962 -0.000003224 0.000025059 0.000027574 -0.000011085 0.000033091 0.000005497 -0.000004430 -0.000020246 0.000002961 -0.000020672 0.000003538 -0.000012949 0.000019964 -0.000027231 -0.000014488 -0.000014003 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4439,-.3173,-.4013;-2.5969,-.5859,-1.146;-.9979,1.0278,-.7523;-1.7557,-.3196,.989;-.3725,-1.264,-.6411;.0878,-1.0452,-1.4697;1.6996,-2.5448,1.2005;.2572,1.9614,.3085;-.5499,.0919,2.3733;2.8671,.5248,-.3968;2.3456,1.2177,.0627;1.1361,.197,-2.5991;1.8429,.3253,-1.9304;2.6586,-.278,.1095;.4391,.8019,-2.3112;1.0069,2.1923,.8821;.8285,1.672,1.691;1.5662,-1.6022,1.0721;.7865,-1.5155,.4397;.3023,.2458,2.8148;.8646,-.4471,2.4243; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization acidity/ CONF14 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4439,-.3173,-.4013;-2.5969,-.5859,-1.146;-.9979,1.0278,-.7523;-1.7557,-.3196,.989;-.3725,-1.264,-.6411;.0878,-1.0452,-1.4697;1.6996,-2.5448,1.2005;.2572,1.9614,.3085;-.5499,.0919,2.3733;2.8671,.5248,-.3968;2.3456,1.2177,.0627;1.1361,.197,-2.5991;1.8429,.3253,-1.9304;2.6586,-.278,.1095;.4391,.8019,-2.3112;1.0069,2.1923,.8821;.8285,1.672,1.691;1.5662,-1.6022,1.0721;.7865,-1.5155,.4397;.3023,.2458,2.8148;.8646,-.4471,2.4243; Optimization acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF14/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 3 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 8 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.3986 1.46 1.4249 1.4497 1.89 0.9728 1.6046 1.9793 0.9606 0.9718 0.972 0.9815 1.8549 0.9718 1.8475 0.9814 0.9668 0.9783 1.8905 1.0077 1.9118 0.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 2 2 2 3 3 4 1 1 1 6 5 3 11 11 13 6 6 13 8 8 11 16 7 7 19 9 9 17 18 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 8 6 19 19 12 16 13 14 14 13 15 15 11 17 17 20 19 21 21 17 21 21 20 107.5009 109.8037 113.3133 107.6332 109.6445 108.7914 121.533 110.1001 121.6501 105.5009 151.3796 163.9423 99.7629 103.0199 102.9086 94.2812 80.8431 103.5592 99.8911 102.7691 102.6055 160.6718 106.0016 123.3233 96.1973 95.362 102.203 97.9071 157.7058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 10 10 5 10 10 5 11 13 19 11 13 19 16 12 18 16 12 18 2 1 8 2 1 8 -1 -1 -1 -2 -2 -2 165.5643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1919 176.2128 175.1113 179.4107 184.3604 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 D29 D30 D31 D32 D33 D34 D35 D36 2 4 5 2 2 3 3 4 4 1 1 19 1 1 6 6 5 5 3 3 11 11 14 14 13 13 14 14 8 11 16 16 7 19 9 17 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 16 16 17 17 18 18 20 20 3 3 3 5 5 5 5 5 5 8 6 6 18 18 18 18 12 12 16 16 12 12 12 12 16 16 16 16 17 17 20 20 21 21 21 21 8 8 8 6 19 6 19 6 19 16 12 12 7 21 7 21 13 15 11 17 6 15 6 15 8 17 8 17 20 20 9 21 20 20 18 18 164.651 46.4229 -71.7644 79.5602 -156.3919 -40.5407 83.5072 -158.0061 -33.9582 36.3396 59.8853 -73.0637 133.3939 4.9676 -102.1272 129.4465 54.7299 -48.3361 44.7952 -60.6706 -84.226 -3.8647 20.4284 100.7897 17.3246 121.4879 -86.196 17.9672 38.7689 -64.5965 -48.1885 54.9543 -133.024 -19.2432 38.3691 -58.9019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00067 0.00111 0.00186 0.00252 0.00326 0.00373 0.00414 0.00505 0.00799 0.00846 0.00942 0.00957 0.01135 0.01210 0.01383 0.01507 0.01676 0.01901 0.01976 0.02106 0.02205 0.02374 0.02550 0.02694 0.02964 0.03388 0.03692 0.04153 0.04982 0.06942 0.07630 0.08219 0.08362 0.09009 0.10115 0.10806 0.11626 0.13334 0.14062 0.15203 0.21706 0.22054 0.25463 0.28436 0.37915 0.39108 0.44914 0.46304 0.47309 0.48390 0.49093 0.49301 0.49692 0.49954 0.51802 0.54444 Angle between quadratic step and forces= 77.35 degrees. 1 2 3 0.00138806 0.00000858 0.00000000 0.00000818 0.00000244 0.00000244 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64304 2.75894 2.69261 2.73950 3.57167 1.83824 3.03218 3.74043 1.81524 1.83639 1.83686 1.85470 3.50527 1.83647 3.49134 1.85454 1.82691 1.84863 3.57246 1.90436 3.61269 1.84076 1.87625 1.91644 1.97769 1.87855 1.91366 1.89877 2.12115 1.92161 2.12319 1.84134 2.64207 2.86133 1.74119 1.79804 1.79609 1.64552 1.41098 1.80745 1.74343 1.79366 1.79080 2.80425 1.85008 2.15240 1.67896 1.66438 1.78378 1.70880 2.75249 2.88964 2.91805 3.07549 3.05627 3.13131 3.21770 2.87370 0.81023 -1.25253 1.38859 -2.72955 -0.70757 1.45748 -2.75773 -0.59268 0.63425 1.04520 -1.27520 2.32816 0.08670 -1.78246 2.25927 0.95522 -0.84362 0.78182 -1.05890 -1.47002 -0.06745 0.35654 1.75911 0.30237 2.12036 -1.50440 0.31359 0.67665 -1.12742 -0.84105 0.95913 -2.32171 -0.33586 0.66967 -1.02803 -0.00005 -0.00002 0.00009 -0.00006 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00025 -0.00007 0.00057 -0.00025 -0.00064 0.00007 -0.00048 -0.00247 -0.00000 0.00000 -0.00004 0.00006 0.00033 -0.00006 -0.00102 -0.00003 -0.00001 -0.00013 0.00191 0.00012 -0.00122 0.00006 0.00014 -0.00037 0.00031 -0.00006 -0.00013 0.00011 -0.00279 -0.00021 0.00028 -0.00191 0.00342 0.00127 -0.00040 0.00001 -0.00024 -0.00022 0.00024 0.00002 0.00054 0.00034 0.00017 -0.00147 -0.00006 -0.00243 -0.00039 -0.00148 -0.00016 -0.00064 0.00170 0.00133 -0.00062 0.00006 -0.00071 0.00045 0.00054 -0.00269 -0.00228 -0.00230 0.00383 0.00109 0.00354 0.00080 0.00364 0.00089 0.01519 -0.00365 -0.00241 -0.00139 0.00141 -0.00335 -0.00055 0.00226 0.00220 -0.01296 -0.01338 0.00204 0.00216 0.00187 0.00199 0.00114 0.00171 0.00131 0.00189 -0.00272 -0.00344 0.00184 0.00135 -0.00134 -0.00271 0.00105 0.00277 -0.00025 -0.00007 0.00057 -0.00025 -0.00064 0.00007 -0.00048 -0.00247 -0.00000 -0.00000 -0.00004 0.00006 0.00033 -0.00006 -0.00102 -0.00003 -0.00001 -0.00013 0.00191 0.00012 -0.00122 0.00006 0.00014 -0.00037 0.00031 -0.00006 -0.00013 0.00010 -0.00279 -0.00021 0.00027 -0.00191 0.00341 0.00126 -0.00040 0.00001 -0.00024 -0.00022 0.00024 0.00002 0.00053 0.00034 0.00017 -0.00147 -0.00007 -0.00243 -0.00039 -0.00148 -0.00016 -0.00065 0.00169 0.00133 -0.00062 0.00006 -0.00071 0.00044 0.00054 -0.00268 -0.00228 -0.00230 0.00383 0.00109 0.00355 0.00080 0.00364 0.00089 0.01519 -0.00365 -0.00241 -0.00139 0.00141 -0.00335 -0.00055 0.00226 0.00220 -0.01297 -0.01338 0.00204 0.00216 0.00187 0.00199 0.00114 0.00171 0.00131 0.00188 -0.00273 -0.00344 0.00184 0.00135 -0.00134 -0.00271 0.00105 0.00277 2.64280 2.75887 2.69318 2.73925 3.57103 1.83831 3.03171 3.73796 1.81524 1.83639 1.83683 1.85476 3.50560 1.83642 3.49032 1.85451 1.82690 1.84850 3.57437 1.90448 3.61147 1.84082 1.87638 1.91606 1.97800 1.87849 1.91352 1.89887 2.11836 1.92140 2.12347 1.83943 2.64549 2.86260 1.74079 1.79804 1.79585 1.64530 1.41121 1.80747 1.74396 1.79400 1.79098 2.80278 1.85001 2.14997 1.67857 1.66290 1.78361 1.70816 2.75418 2.89097 2.91743 3.07555 3.05556 3.13175 3.21823 2.87102 0.80795 -1.25482 1.39242 -2.72847 -0.70402 1.45828 -2.75409 -0.59179 0.64944 1.04155 -1.27761 2.32677 0.08811 -1.78580 2.25871 0.95748 -0.84143 0.76886 -1.07228 -1.46798 -0.06529 0.35841 1.76110 0.30351 2.12207 -1.50309 0.31547 0.67392 -1.13086 -0.83921 0.96048 -2.32305 -0.33856 0.67072 -1.02527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.004362 0.001391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.954406e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 678.2948376535 21 21 21 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) -0.0229340264 0.000000 1.398638 0.000000 1.459969 2.305607 0.000000 1.424866 2.310151 2.328533 0.000000 1.449683 2.379630 2.378266 2.337218 0.000000 2.004268 2.742809 2.447597 3.157548 0.972756 0.000000 4.172366 5.272853 4.884019 4.115262 3.053758 3.460730 0.000000 2.930883 4.092716 1.890048 3.117377 3.420771 3.497164 4.814732 0.000000 2.943702 4.127407 3.293409 1.881415 3.310166 4.058165 3.658985 2.900027 0.000000 4.392460 5.625862 3.913814 4.899391 3.708743 3.367622 3.651955 3.061465 4.420090 0.000000 4.114784 5.398330 3.446637 4.476819 3.747319 3.544967 3.983488 2.230370 3.871731 0.981465 0.000000 3.428010 4.081666 2.941933 4.637267 2.871305 1.979349 4.719303 3.512731 5.251577 2.820244 3.096720 0.000000 3.681508 4.599662 3.154563 4.678498 3.015960 2.273971 4.249730 3.194241 4.929680 1.854911 2.240846 0.981379 0.000000 4.134292 5.412106 3.977186 4.501233 3.274599 3.113118 2.692187 3.289530 3.944130 0.971821 1.528881 3.143253 2.278275 0.000000 2.906185 3.535688 2.132157 4.119014 2.777762 2.059951 5.012070 2.870516 4.840141 3.104296 3.072887 0.966757 1.530554 3.457152 0.000000 3.735202 4.981879 2.836675 3.735405 4.021133 4.105782 4.798087 0.971777 3.009858 2.806549 1.847536 4.014552 3.477715 3.070474 3.528808 0.000000 3.674064 4.987990 3.117807 3.337262 3.937185 4.233417 4.333635 1.523665 2.205024 3.135425 2.271395 4.546988 3.994585 3.106903 4.114122 0.978253 0.000000 3.589234 4.825408 4.101297 3.561920 2.609279 2.992845 0.960581 3.872442 3.006864 2.893838 3.094879 4.110993 3.578680 1.968054 4.300807 3.840260 3.412828 0.000000 2.667837 3.850418 3.327713 2.862647 1.604561 2.086901 1.572246 3.519423 2.847622 3.031801 3.169164 3.505619 3.181486 2.268288 3.613645 3.740691 3.424589 1.007743 0.000000 3.702681 4.978492 3.876459 2.808691 3.831288 4.479967 3.513698 3.037640 0.972027 4.119580 3.562858 5.478006 4.989664 3.625652 5.157909 2.832150 1.890464 2.837198 2.996368 0.000000 3.650992 4.974744 3.966763 2.990365 3.405071 4.015501 2.568116 3.262866 1.514584 3.593485 3.246823 5.071773 4.529510 2.933429 4.915832 3.060263 2.242624 1.911755 2.255284 0.974090 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.621,-.09,.0359;2.9776,.2478,.0786;1.0669,.4725,-1.1921;1.4781,-1.5059,-.035;.872,.3983,1.177;.6613,1.3407,1.0601;-1.3977,-.8092,2.825;-.6062,-.0885,-1.8692;-.1536,-2.4255,-.2128;-2.5534,1.2764,.0589;-2.3386,.7292,-.727;-.1924,2.819,.0581;-1.0834,2.4077,.0658;-2.369,.6763,.8007;.2557,2.3752,-.6745;-1.5265,-.3892,-1.953;-1.5167,-1.2481,-1.4847;-1.4072,-.6626,1.8757;-.4991,-.2931,1.6426;-1.114,-2.5748,-.1996;-1.3884,-2.0806,.5937; 0.9471074 0.7527986 0.6081357 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= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056055258516 -783.056055259 1 7.806802159489e+02 -3.229380344407e+03 9.873721695728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.44D+01 1.35D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.88D+00 2.45D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.27D-02 1.76D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.66D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.64D-07 4.99D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.05D-10 1.56D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.84D-13 5.37D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.52D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.119 0.667 71.065 -0.808 -1.062 66.690 82.795 0.889 82.666 -1.721 -1.123 81.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3296.200S Wed Jun 28 08:56:51 2023 -24.50551 -24.50452 -24.48937 -19.01796 -18.99507 -18.99055 -18.98984 -18.98899 -18.97871 -6.71297 -1.05292 -1.01369 -1.00520 -0.90852 -0.88912 -0.88582 -0.87770 -0.86959 -0.86157 -0.43589 -0.43162 -0.40250 -0.40172 -0.39812 -0.39511 -0.37987 -0.35642 -0.35416 -0.31149 -0.29530 -0.28775 -0.28009 -0.27146 -0.26605 -0.26361 -0.26064 -0.24341 -0.23888 -0.22529 -0.21811 -0.21414 -0.19436 -0.19181 -0.18656 -0.18130 -0.17737 0.10748 0.13639 0.14657 0.14773 0.17840 0.19511 0.20398 0.21586 0.22382 0.24811 0.25674 0.26045 0.26320 0.26835 0.27628 0.28043 0.29509 0.30110 0.30379 0.31782 0.32904 0.34122 0.34192 0.34444 0.35166 0.35779 0.36581 0.37200 0.37445 0.37877 0.38120 0.39137 0.39331 0.40138 0.41310 0.41750 0.41986 0.43010 0.44160 0.45275 0.45389 0.46227 0.46833 0.49634 0.52072 0.52996 0.54182 0.54496 0.57111 0.57360 0.60149 0.60286 0.62229 0.62972 0.64371 0.64956 0.65710 0.66411 0.67952 0.69369 0.70068 0.71825 0.73026 0.73805 0.75332 0.75890 0.77075 0.78682 0.80488 0.89824 1.05554 1.06966 1.08637 1.10896 1.11096 1.11546 1.12517 1.12633 1.14174 1.15289 1.16080 1.16462 1.18634 1.19178 1.19546 1.22281 1.24297 1.25829 1.30869 1.33509 1.38868 1.38985 1.39615 1.40766 1.41927 1.42827 1.44624 1.46351 1.48779 1.49097 1.50375 1.50992 1.52033 1.53343 1.53579 1.53786 1.54293 1.55722 1.55938 1.56505 1.58547 1.60301 1.60859 1.62975 1.63814 1.64702 1.66862 1.69458 1.70035 1.71781 1.74796 1.78720 1.79069 1.84319 1.86051 1.86626 1.90186 1.91765 1.93480 1.97604 2.09965 2.15399 2.19111 2.21148 2.24757 2.30364 2.32977 2.35030 2.35838 2.36673 2.40973 2.41964 2.42319 2.47487 2.48578 2.51972 2.59777 2.63776 2.69429 2.73726 2.75739 2.80428 2.82327 2.85779 2.87969 2.88566 2.91844 2.94958 3.18158 3.23055 3.23460 3.24633 3.25090 3.26758 3.27168 3.28562 3.29387 3.29838 3.31404 3.34314 3.37662 3.42122 3.47260 3.48143 3.49585 3.50790 3.65973 3.79850 3.83818 3.84848 3.87111 3.88282 3.93236 3.94930 3.95237 3.97208 3.98111 3.99168 4.01391 4.02251 4.03525 4.04140 4.04865 4.05580 4.06946 4.09086 4.11355 4.23223 4.35627 4.37424 4.49712 4.78459 4.80063 5.13785 5.14929 5.15324 5.16532 5.19370 5.24067 5.41984 5.47680 5.51642 5.53908 5.56027 5.63094 5.71690 5.77847 5.78617 5.80663 5.81332 5.82186 6.45744 6.46720 6.48911 6.54130 6.56699 6.60094 6.62357 6.74511 6.78424 14.68923 50.01767 50.02849 50.04091 50.05005 50.07297 50.10328 66.97476 66.99212 66.99605 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 B F F F O H H H H O H O H H H O H O H O H 1.011893 -0.378372 -0.519083 -0.492233 -0.875501 0.330344 0.273709 0.291632 0.291495 -0.689405 0.360774 -0.638298 0.393208 0.328546 0.265128 -0.670926 0.340252 -0.781445 0.455457 -0.642410 0.345235 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.011893 -0.378372 -0.519083 -0.492233 -0.545157 -0.000085 0.020038 -0.039042 -0.052278 -0.005680 -1.00000 -4.10279951e-01 -4.12259581e-01 1.03771033e+00 7.11191361e+01 6.66905652e-01 7.10654185e+01 -8.07740398e-01 -1.06154810e+00 6.66897517e+01 -7.5590 -5.3438 -0.0004 0.0001 0.0006 3.8060 59.1873 65.6049 69.7296 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 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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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4439,-.3173,-.4013;-2.5969,-.5859,-1.146;-.9979,1.0278,-.7523;-1.7557,-.3196,.989;-.3725,-1.264,-.6411;.0878,-1.0452,-1.4697;1.6996,-2.5448,1.2005;.2572,1.9614,.3085;-.5499,.0919,2.3733;2.8671,.5248,-.3968;2.3456,1.2177,.0627;1.1361,.197,-2.5991;1.8429,.3253,-1.9304;2.6586,-.278,.1095;.4391,.8019,-2.3112;1.0069,2.1923,.8821;.8285,1.672,1.691;1.5662,-1.6022,1.0721;.7865,-1.5155,.4397;.3023,.2458,2.8148;.8646,-.4471,2.4243; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 678.2948376535 21 21 21 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) -0.0229340264 0.000000 1.398638 0.000000 1.459969 2.305607 0.000000 1.424866 2.310151 2.328533 0.000000 1.449683 2.379630 2.378266 2.337218 0.000000 2.004268 2.742809 2.447597 3.157548 0.972756 0.000000 4.172366 5.272853 4.884019 4.115262 3.053758 3.460730 0.000000 2.930883 4.092716 1.890048 3.117377 3.420771 3.497164 4.814732 0.000000 2.943702 4.127407 3.293409 1.881415 3.310166 4.058165 3.658985 2.900027 0.000000 4.392460 5.625862 3.913814 4.899391 3.708743 3.367622 3.651955 3.061465 4.420090 0.000000 4.114784 5.398330 3.446637 4.476819 3.747319 3.544967 3.983488 2.230370 3.871731 0.981465 0.000000 3.428010 4.081666 2.941933 4.637267 2.871305 1.979349 4.719303 3.512731 5.251577 2.820244 3.096720 0.000000 3.681508 4.599662 3.154563 4.678498 3.015960 2.273971 4.249730 3.194241 4.929680 1.854911 2.240846 0.981379 0.000000 4.134292 5.412106 3.977186 4.501233 3.274599 3.113118 2.692187 3.289530 3.944130 0.971821 1.528881 3.143253 2.278275 0.000000 2.906185 3.535688 2.132157 4.119014 2.777762 2.059951 5.012070 2.870516 4.840141 3.104296 3.072887 0.966757 1.530554 3.457152 0.000000 3.735202 4.981879 2.836675 3.735405 4.021133 4.105782 4.798087 0.971777 3.009858 2.806549 1.847536 4.014552 3.477715 3.070474 3.528808 0.000000 3.674064 4.987990 3.117807 3.337262 3.937185 4.233417 4.333635 1.523665 2.205024 3.135425 2.271395 4.546988 3.994585 3.106903 4.114122 0.978253 0.000000 3.589234 4.825408 4.101297 3.561920 2.609279 2.992845 0.960581 3.872442 3.006864 2.893838 3.094879 4.110993 3.578680 1.968054 4.300807 3.840260 3.412828 0.000000 2.667837 3.850418 3.327713 2.862647 1.604561 2.086901 1.572246 3.519423 2.847622 3.031801 3.169164 3.505619 3.181486 2.268288 3.613645 3.740691 3.424589 1.007743 0.000000 3.702681 4.978492 3.876459 2.808691 3.831288 4.479967 3.513698 3.037640 0.972027 4.119580 3.562858 5.478006 4.989664 3.625652 5.157909 2.832150 1.890464 2.837198 2.996368 0.000000 3.650992 4.974744 3.966763 2.990365 3.405071 4.015501 2.568116 3.262866 1.514584 3.593485 3.246823 5.071773 4.529510 2.933429 4.915832 3.060263 2.242624 1.911755 2.255284 0.974090 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.621,-.09,.0359;2.9776,.2478,.0786;1.0669,.4725,-1.1921;1.4781,-1.5059,-.035;.872,.3983,1.177;.6613,1.3407,1.0601;-1.3977,-.8092,2.825;-.6062,-.0885,-1.8692;-.1536,-2.4255,-.2128;-2.5534,1.2764,.0589;-2.3386,.7292,-.727;-.1924,2.819,.0581;-1.0834,2.4077,.0658;-2.369,.6763,.8007;.2557,2.3752,-.6745;-1.5265,-.3892,-1.953;-1.5167,-1.2481,-1.4847;-1.4072,-.6626,1.8757;-.4991,-.2931,1.6426;-1.114,-2.5748,-.1996;-1.3884,-2.0806,.5937; 0.9471074 0.7527986 0.6081357 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= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056055258496 -783.056055258 1 7.806802179513e+02 -3.229380345694e+03 9.873721688573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT43.600S Wed Jun 28 08:56:57 2023 -24.50551 -24.50452 -24.48937 -19.01796 -18.99507 -18.99055 -18.98984 -18.98899 -18.97871 -6.71297 -1.05292 -1.01369 -1.00520 -0.90852 -0.88912 -0.88582 -0.87770 -0.86959 -0.86157 -0.43589 -0.43162 -0.40250 -0.40172 -0.39812 -0.39511 -0.37987 -0.35642 -0.35416 -0.31149 -0.29530 -0.28775 -0.28009 -0.27146 -0.26605 -0.26361 -0.26064 -0.24341 -0.23888 -0.22529 -0.21811 -0.21414 -0.19436 -0.19181 -0.18656 -0.18130 -0.17737 0.10748 0.13639 0.14657 0.14773 0.17840 0.19511 0.20398 0.21586 0.22382 0.24811 0.25674 0.26045 0.26320 0.26835 0.27628 0.28043 0.29509 0.30110 0.30379 0.31782 0.32904 0.34122 0.34192 0.34444 0.35166 0.35779 0.36581 0.37200 0.37445 0.37877 0.38120 0.39137 0.39331 0.40138 0.41310 0.41750 0.41986 0.43010 0.44160 0.45275 0.45389 0.46227 0.46833 0.49634 0.52072 0.52996 0.54182 0.54496 0.57111 0.57360 0.60149 0.60286 0.62229 0.62972 0.64371 0.64956 0.65710 0.66411 0.67952 0.69369 0.70068 0.71825 0.73026 0.73805 0.75332 0.75890 0.77075 0.78682 0.80488 0.89824 1.05554 1.06966 1.08637 1.10896 1.11096 1.11546 1.12517 1.12633 1.14174 1.15289 1.16080 1.16462 1.18634 1.19178 1.19546 1.22281 1.24297 1.25829 1.30869 1.33509 1.38868 1.38985 1.39615 1.40766 1.41927 1.42827 1.44624 1.46351 1.48779 1.49097 1.50375 1.50992 1.52033 1.53343 1.53579 1.53786 1.54293 1.55722 1.55938 1.56505 1.58547 1.60301 1.60859 1.62975 1.63814 1.64702 1.66862 1.69458 1.70035 1.71781 1.74796 1.78720 1.79069 1.84319 1.86051 1.86626 1.90186 1.91765 1.93480 1.97604 2.09965 2.15399 2.19111 2.21148 2.24757 2.30364 2.32977 2.35030 2.35838 2.36673 2.40973 2.41964 2.42319 2.47487 2.48578 2.51972 2.59777 2.63776 2.69429 2.73726 2.75739 2.80428 2.82327 2.85779 2.87969 2.88566 2.91844 2.94958 3.18158 3.23055 3.23460 3.24633 3.25090 3.26758 3.27168 3.28562 3.29387 3.29838 3.31404 3.34314 3.37662 3.42122 3.47260 3.48143 3.49585 3.50790 3.65973 3.79850 3.83818 3.84848 3.87111 3.88282 3.93236 3.94930 3.95237 3.97208 3.98111 3.99168 4.01391 4.02251 4.03525 4.04140 4.04865 4.05580 4.06946 4.09086 4.11355 4.23223 4.35627 4.37424 4.49712 4.78459 4.80063 5.13785 5.14929 5.15324 5.16532 5.19370 5.24067 5.41984 5.47680 5.51642 5.53908 5.56027 5.63094 5.71690 5.77847 5.78617 5.80663 5.81332 5.82186 6.45744 6.46720 6.48911 6.54130 6.56699 6.60094 6.62357 6.74511 6.78424 14.68923 50.01767 50.02849 50.04091 50.05005 50.07297 50.10328 66.97476 66.99212 66.99605 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 B F F F O H H H H O H O H H H O H O H O H 1.011893 -0.378372 -0.519084 -0.492233 -0.875500 0.330344 0.273709 0.291632 0.291495 -0.689405 0.360774 -0.638298 0.393208 0.328546 0.265128 -0.670926 0.340252 -0.781445 0.455457 -0.642410 0.345235 -1.00000 -1.0428 -1.0479 2.6376 3.0236 -92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999 -11.1495 -5.1803 16.3298 1.7507 -6.5240 -4.1999 1.2551 -15.7856 33.7107 23.7534 -10.7134 7.3958 2.6247 -3.1996 -1.9302 4.6008 -1307.4795 -1119.2475 -453.3942 39.6639 -23.5317 -23.6965 -22.8724 -71.3355 -31.4895 -363.9813 -273.4842 -209.0443 -8.3519 -10.6327 -2.2638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0560553 RMSD=1.686e-09 Dipole=0.4611574,-0.9702718,0.5109187 Quadrupole=-6.419224,10.0058136,-3.5865895,-7.3731212,0.5630023,-4.3210569 PG=C01 [X(B1F3H11O6)] 0 -1.4438544211 -0.3173480527 -0.4013266096 0 -2.5968779515 -0.5859456285 -1.1460290225 0 -0.9979289264 1.0278079213 -0.7523453932 0 -1.755711261 -0.3196270643 0.9889909615 0 -0.3724882963 -1.2640491866 -0.6411466396 0 0.0877656784 -1.045204322 -1.4697155708 0 1.6996245812 -2.5447834544 1.2004571049 0 0.2572303463 1.9613771034 0.3084589614 0 -0.5499128222 0.0918995727 2.3733389284 0 2.8671116157 0.5248234466 -0.3968091219 0 2.3455626123 1.2177231814 0.0627020085 0 1.1361486624 0.1970491593 -2.5991051124 0 1.842857928 0.3253413384 -1.9303690235 0 2.6585690869 -0.2780415895 0.1095042194 0 0.4391303587 0.8019276751 -2.3111694652 0 1.0068656547 2.1923426931 0.8820902668 0 0.8284884699 1.6719535404 1.6910122002 0 1.5662398458 -1.6022033792 1.0721311247 0 0.7864838171 -1.5155488067 0.439662513 0 0.3022788353 0.2457823957 2.814842814 0 0.8646001612 -0.4471041175 2.4242609152 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4439,-.3173,-.4013;-2.5969,-.5859,-1.146;-.9979,1.0278,-.7523;-1.7557,-.3196,.989;-.3725,-1.264,-.6411;.0878,-1.0452,-1.4697;1.6996,-2.5448,1.2005;.2572,1.9614,.3085;-.5499,.0919,2.3733;2.8671,.5248,-.3968;2.3456,1.2177,.0627;1.1361,.197,-2.5991;1.8429,.3253,-1.9304;2.6586,-.278,.1095;.4391,.8019,-2.3112;1.0069,2.1923,.8821;.8285,1.672,1.691;1.5662,-1.6022,1.0721;.7865,-1.5155,.4397;.3023,.2458,2.8148;.8646,-.4471,2.4243; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 678.2948376535 21 21 21 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) -0.0229340264 0.000000 1.398638 0.000000 1.459969 2.305607 0.000000 1.424866 2.310151 2.328533 0.000000 1.449683 2.379630 2.378266 2.337218 0.000000 2.004268 2.742809 2.447597 3.157548 0.972756 0.000000 4.172366 5.272853 4.884019 4.115262 3.053758 3.460730 0.000000 2.930883 4.092716 1.890048 3.117377 3.420771 3.497164 4.814732 0.000000 2.943702 4.127407 3.293409 1.881415 3.310166 4.058165 3.658985 2.900027 0.000000 4.392460 5.625862 3.913814 4.899391 3.708743 3.367622 3.651955 3.061465 4.420090 0.000000 4.114784 5.398330 3.446637 4.476819 3.747319 3.544967 3.983488 2.230370 3.871731 0.981465 0.000000 3.428010 4.081666 2.941933 4.637267 2.871305 1.979349 4.719303 3.512731 5.251577 2.820244 3.096720 0.000000 3.681508 4.599662 3.154563 4.678498 3.015960 2.273971 4.249730 3.194241 4.929680 1.854911 2.240846 0.981379 0.000000 4.134292 5.412106 3.977186 4.501233 3.274599 3.113118 2.692187 3.289530 3.944130 0.971821 1.528881 3.143253 2.278275 0.000000 2.906185 3.535688 2.132157 4.119014 2.777762 2.059951 5.012070 2.870516 4.840141 3.104296 3.072887 0.966757 1.530554 3.457152 0.000000 3.735202 4.981879 2.836675 3.735405 4.021133 4.105782 4.798087 0.971777 3.009858 2.806549 1.847536 4.014552 3.477715 3.070474 3.528808 0.000000 3.674064 4.987990 3.117807 3.337262 3.937185 4.233417 4.333635 1.523665 2.205024 3.135425 2.271395 4.546988 3.994585 3.106903 4.114122 0.978253 0.000000 3.589234 4.825408 4.101297 3.561920 2.609279 2.992845 0.960581 3.872442 3.006864 2.893838 3.094879 4.110993 3.578680 1.968054 4.300807 3.840260 3.412828 0.000000 2.667837 3.850418 3.327713 2.862647 1.604561 2.086901 1.572246 3.519423 2.847622 3.031801 3.169164 3.505619 3.181486 2.268288 3.613645 3.740691 3.424589 1.007743 0.000000 3.702681 4.978492 3.876459 2.808691 3.831288 4.479967 3.513698 3.037640 0.972027 4.119580 3.562858 5.478006 4.989664 3.625652 5.157909 2.832150 1.890464 2.837198 2.996368 0.000000 3.650992 4.974744 3.966763 2.990365 3.405071 4.015501 2.568116 3.262866 1.514584 3.593485 3.246823 5.071773 4.529510 2.933429 4.915832 3.060263 2.242624 1.911755 2.255284 0.974090 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.621,-.09,.0359;2.9776,.2478,.0786;1.0669,.4725,-1.1921;1.4781,-1.5059,-.035;.872,.3983,1.177;.6613,1.3407,1.0601;-1.3977,-.8092,2.825;-.6062,-.0885,-1.8692;-.1536,-2.4255,-.2128;-2.5534,1.2764,.0589;-2.3386,.7292,-.727;-.1924,2.819,.0581;-1.0834,2.4077,.0658;-2.369,.6763,.8007;.2557,2.3752,-.6745;-1.5265,-.3892,-1.953;-1.5167,-1.2481,-1.4847;-1.4072,-.6626,1.8757;-.4991,-.2931,1.6426;-1.114,-2.5748,-.1996;-1.3884,-2.0806,.5937; 0.9471074 0.7527986 0.6081357 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= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056055258495 -783.056055258 1 7.806802179513e+02 -3.229380345694e+03 9.873721688573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1027.500S Wed Jun 28 08:59:23 2023 -24.50551 -24.50452 -24.48937 -19.01796 -18.99507 -18.99055 -18.98984 -18.98899 -18.97871 -6.71297 -1.05292 -1.01369 -1.00520 -0.90852 -0.88912 -0.88582 -0.87770 -0.86959 -0.86157 -0.43589 -0.43162 -0.40250 -0.40172 -0.39812 -0.39511 -0.37987 -0.35642 -0.35416 -0.31149 -0.29530 -0.28775 -0.28009 -0.27146 -0.26605 -0.26361 -0.26064 -0.24341 -0.23888 -0.22529 -0.21811 -0.21414 -0.19436 -0.19181 -0.18656 -0.18130 -0.17737 0.10748 0.13639 0.14657 0.14773 0.17840 0.19511 0.20398 0.21586 0.22382 0.24811 0.25674 0.26045 0.26320 0.26835 0.27628 0.28043 0.29509 0.30110 0.30379 0.31782 0.32904 0.34122 0.34192 0.34444 0.35166 0.35779 0.36581 0.37200 0.37445 0.37877 0.38120 0.39137 0.39331 0.40138 0.41310 0.41750 0.41986 0.43010 0.44160 0.45275 0.45389 0.46227 0.46833 0.49634 0.52072 0.52996 0.54182 0.54496 0.57111 0.57360 0.60149 0.60286 0.62229 0.62972 0.64371 0.64956 0.65710 0.66411 0.67952 0.69369 0.70068 0.71825 0.73026 0.73805 0.75332 0.75890 0.77075 0.78682 0.80488 0.89824 1.05554 1.06966 1.08637 1.10896 1.11096 1.11546 1.12517 1.12633 1.14174 1.15289 1.16080 1.16462 1.18634 1.19178 1.19546 1.22281 1.24297 1.25829 1.30869 1.33509 1.38868 1.38985 1.39615 1.40766 1.41927 1.42827 1.44624 1.46351 1.48779 1.49097 1.50375 1.50992 1.52033 1.53343 1.53579 1.53786 1.54293 1.55722 1.55938 1.56505 1.58547 1.60301 1.60859 1.62975 1.63814 1.64702 1.66862 1.69458 1.70035 1.71781 1.74796 1.78720 1.79069 1.84319 1.86051 1.86626 1.90186 1.91765 1.93480 1.97604 2.09965 2.15399 2.19111 2.21148 2.24757 2.30364 2.32977 2.35030 2.35838 2.36673 2.40973 2.41964 2.42319 2.47487 2.48578 2.51972 2.59777 2.63776 2.69429 2.73726 2.75739 2.80428 2.82327 2.85779 2.87969 2.88566 2.91844 2.94958 3.18158 3.23055 3.23460 3.24633 3.25090 3.26758 3.27168 3.28562 3.29387 3.29838 3.31404 3.34314 3.37662 3.42122 3.47260 3.48143 3.49585 3.50790 3.65973 3.79850 3.83818 3.84848 3.87111 3.88282 3.93236 3.94930 3.95237 3.97208 3.98111 3.99168 4.01391 4.02251 4.03525 4.04140 4.04865 4.05580 4.06946 4.09086 4.11355 4.23223 4.35627 4.37424 4.49712 4.78459 4.80063 5.13785 5.14929 5.15324 5.16532 5.19370 5.24067 5.41984 5.47680 5.51642 5.53908 5.56027 5.63094 5.71690 5.77847 5.78617 5.80663 5.81332 5.82186 6.45744 6.46720 6.48911 6.54130 6.56699 6.60094 6.62357 6.74511 6.78424 14.68923 50.01767 50.02849 50.04091 50.05005 50.07297 50.10328 66.97476 66.99212 66.99605 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 B F F F O H H H H O H O H H H O H O H O H 1.011893 -0.378372 -0.519084 -0.492233 -0.875500 0.330344 0.273709 0.291632 0.291495 -0.689405 0.360774 -0.638298 0.393208 0.328546 0.265128 -0.670926 0.340252 -0.781445 0.455457 -0.642410 0.345235 -1.00000 -1.0428 -1.0479 2.6376 3.0236 -92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999 -11.1495 -5.1803 16.3298 1.7507 -6.5240 -4.1999 1.2551 -15.7856 33.7107 23.7534 -10.7134 7.3958 2.6247 -3.1996 -1.9302 4.6008 -1307.4795 -1119.2475 -453.3942 39.6639 -23.5317 -23.6965 -22.8724 -71.3355 -31.4895 -363.9813 -273.4842 -209.0443 -8.3519 -10.6327 -2.2638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0560553 RMSD=1.686e-09 Dipole=0.4611574,-0.9702718,0.5109187 Quadrupole=-6.419224,10.0058136,-3.5865895,-7.3731212,0.5630023,-4.3210569 PG=C01 [X(B1F3H11O6)] 0 -1.4438544211 -0.3173480527 -0.4013266096 0 -2.5968779515 -0.5859456285 -1.1460290225 0 -0.9979289264 1.0278079213 -0.7523453932 0 -1.755711261 -0.3196270643 0.9889909615 0 -0.3724882963 -1.2640491866 -0.6411466396 0 0.0877656784 -1.045204322 -1.4697155708 0 1.6996245812 -2.5447834544 1.2004571049 0 0.2572303463 1.9613771034 0.3084589614 0 -0.5499128222 0.0918995727 2.3733389284 0 2.8671116157 0.5248234466 -0.3968091219 0 2.3455626123 1.2177231814 0.0627020085 0 1.1361486624 0.1970491593 -2.5991051124 0 1.842857928 0.3253413384 -1.9303690235 0 2.6585690869 -0.2780415895 0.1095042194 0 0.4391303587 0.8019276751 -2.3111694652 0 1.0068656547 2.1923426931 0.8820902668 0 0.8284884699 1.6719535404 1.6910122002 0 1.5662398458 -1.6022033792 1.0721311247 0 0.7864838171 -1.5155488067 0.439662513 0 0.3022788353 0.2457823957 2.814842814 0 0.8646001612 -0.4471041175 2.4242609152 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4439,-.3173,-.4013;-2.5969,-.5859,-1.146;-.9979,1.0278,-.7523;-1.7557,-.3196,.989;-.3725,-1.264,-.6411;.0878,-1.0452,-1.4697;1.6996,-2.5448,1.2005;.2572,1.9614,.3085;-.5499,.0919,2.3733;2.8671,.5248,-.3968;2.3456,1.2177,.0627;1.1361,.197,-2.5991;1.8429,.3253,-1.9304;2.6586,-.278,.1095;.4391,.8019,-2.3112;1.0069,2.1923,.8821;.8285,1.672,1.691;1.5662,-1.6022,1.0721;.7865,-1.5155,.4397;.3023,.2458,2.8148;.8646,-.4471,2.4243; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 678.2948376535 21 21 21 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) -0.0229340264 0.000000 1.398638 0.000000 1.459969 2.305607 0.000000 1.424866 2.310151 2.328533 0.000000 1.449683 2.379630 2.378266 2.337218 0.000000 2.004268 2.742809 2.447597 3.157548 0.972756 0.000000 4.172366 5.272853 4.884019 4.115262 3.053758 3.460730 0.000000 2.930883 4.092716 1.890048 3.117377 3.420771 3.497164 4.814732 0.000000 2.943702 4.127407 3.293409 1.881415 3.310166 4.058165 3.658985 2.900027 0.000000 4.392460 5.625862 3.913814 4.899391 3.708743 3.367622 3.651955 3.061465 4.420090 0.000000 4.114784 5.398330 3.446637 4.476819 3.747319 3.544967 3.983488 2.230370 3.871731 0.981465 0.000000 3.428010 4.081666 2.941933 4.637267 2.871305 1.979349 4.719303 3.512731 5.251577 2.820244 3.096720 0.000000 3.681508 4.599662 3.154563 4.678498 3.015960 2.273971 4.249730 3.194241 4.929680 1.854911 2.240846 0.981379 0.000000 4.134292 5.412106 3.977186 4.501233 3.274599 3.113118 2.692187 3.289530 3.944130 0.971821 1.528881 3.143253 2.278275 0.000000 2.906185 3.535688 2.132157 4.119014 2.777762 2.059951 5.012070 2.870516 4.840141 3.104296 3.072887 0.966757 1.530554 3.457152 0.000000 3.735202 4.981879 2.836675 3.735405 4.021133 4.105782 4.798087 0.971777 3.009858 2.806549 1.847536 4.014552 3.477715 3.070474 3.528808 0.000000 3.674064 4.987990 3.117807 3.337262 3.937185 4.233417 4.333635 1.523665 2.205024 3.135425 2.271395 4.546988 3.994585 3.106903 4.114122 0.978253 0.000000 3.589234 4.825408 4.101297 3.561920 2.609279 2.992845 0.960581 3.872442 3.006864 2.893838 3.094879 4.110993 3.578680 1.968054 4.300807 3.840260 3.412828 0.000000 2.667837 3.850418 3.327713 2.862647 1.604561 2.086901 1.572246 3.519423 2.847622 3.031801 3.169164 3.505619 3.181486 2.268288 3.613645 3.740691 3.424589 1.007743 0.000000 3.702681 4.978492 3.876459 2.808691 3.831288 4.479967 3.513698 3.037640 0.972027 4.119580 3.562858 5.478006 4.989664 3.625652 5.157909 2.832150 1.890464 2.837198 2.996368 0.000000 3.650992 4.974744 3.966763 2.990365 3.405071 4.015501 2.568116 3.262866 1.514584 3.593485 3.246823 5.071773 4.529510 2.933429 4.915832 3.060263 2.242624 1.911755 2.255284 0.974090 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.621,-.09,.0359;2.9776,.2478,.0786;1.0669,.4725,-1.1921;1.4781,-1.5059,-.035;.872,.3983,1.177;.6613,1.3407,1.0601;-1.3977,-.8092,2.825;-.6062,-.0885,-1.8692;-.1536,-2.4255,-.2128;-2.5534,1.2764,.0589;-2.3386,.7292,-.727;-.1924,2.819,.0581;-1.0834,2.4077,.0658;-2.369,.6763,.8007;.2557,2.3752,-.6745;-1.5265,-.3892,-1.953;-1.5167,-1.2481,-1.4847;-1.4072,-.6626,1.8757;-.4991,-.2931,1.6426;-1.114,-2.5748,-.1996;-1.3884,-2.0806,.5937; 0.9471074 0.7527986 0.6081357 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= 489 RedAO= T EigKep= 4.64D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.060329791031 -783.096099633754 -0.035769842723 -783.096311030147 -0.000211396393 -783.096643422776 -0.000332392629 -783.096663188704 -0.000019765928 -783.096664260746 -0.000001072043 -783.096664349090 -0.000000088344 -783.096664362416 -0.000000013325 -783.096664362564 -0.000000000149 -783.096664362618 -0.000000000054 -783.096664363 10 7.805501089350e+02 -3.229646521457e+03 9.877278445320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1388S Wed Jun 28 09:02:17 2023 -24.50135 -24.50072 -24.48663 -19.01436 -18.99306 -18.98884 -18.98765 -18.98730 -18.97383 -6.70092 -1.04742 -1.00874 -1.00083 -0.90389 -0.88529 -0.88216 -0.87396 -0.86587 -0.85611 -0.43060 -0.42647 -0.39855 -0.39798 -0.39445 -0.39186 -0.37505 -0.35144 -0.34971 -0.30832 -0.29262 -0.28550 -0.27862 -0.26950 -0.26387 -0.26188 -0.25866 -0.24068 -0.23676 -0.22297 -0.21474 -0.21126 -0.19261 -0.19011 -0.18502 -0.18000 -0.17448 0.10783 0.13647 0.14601 0.14684 0.17705 0.19458 0.20299 0.21437 0.22159 0.24623 0.25489 0.25936 0.26117 0.26552 0.27296 0.27507 0.28875 0.29821 0.29997 0.31334 0.32526 0.33422 0.33858 0.34131 0.34605 0.35558 0.36263 0.36488 0.37130 0.37250 0.37751 0.38118 0.38524 0.39436 0.39672 0.40517 0.41371 0.42024 0.42247 0.42963 0.43984 0.44845 0.45693 0.49014 0.51408 0.51663 0.52353 0.53758 0.54622 0.55588 0.56271 0.56676 0.57903 0.58422 0.60555 0.60682 0.61725 0.62748 0.64617 0.64863 0.65705 0.66060 0.66417 0.67054 0.68965 0.69805 0.71348 0.72157 0.73336 0.74690 0.75926 0.76529 0.77241 0.77728 0.79513 0.80376 0.82582 0.83673 0.85008 0.86094 0.88019 0.89530 0.90134 0.92274 0.94437 0.95094 0.95890 0.99084 1.00254 1.00774 1.02028 1.03277 1.04227 1.05559 1.07340 1.07966 1.08835 1.09718 1.10474 1.11548 1.11940 1.12184 1.12867 1.14083 1.15239 1.16077 1.16802 1.17150 1.18631 1.19201 1.20375 1.20707 1.21738 1.23646 1.24272 1.25078 1.26411 1.27776 1.28088 1.28702 1.30189 1.30843 1.31755 1.33320 1.34514 1.36141 1.38279 1.39628 1.40016 1.41093 1.42057 1.42332 1.43260 1.43965 1.46479 1.47467 1.48239 1.49577 1.50301 1.50942 1.51499 1.52019 1.52414 1.54663 1.54863 1.55472 1.57554 1.59543 1.61032 1.61804 1.62815 1.63432 1.64370 1.65152 1.67735 1.68663 1.70361 1.72096 1.73090 1.76707 1.78366 1.79676 1.79871 1.81164 1.82945 1.83534 1.84992 1.85406 1.87598 1.91839 1.97514 1.98879 2.01886 2.04112 2.07239 2.07949 2.12278 2.13973 2.14619 2.16581 2.17913 2.21951 2.23169 2.24880 2.26792 2.29620 2.33265 2.35804 2.37164 2.38770 2.40638 2.43425 2.46594 2.51379 2.63361 2.69242 2.72601 2.79708 2.81483 2.82493 2.83832 2.84605 2.89219 2.90731 2.91903 2.97157 2.98413 3.00850 3.02284 3.04370 3.09192 3.11240 3.20684 3.26273 3.28233 3.30801 3.31141 3.31828 3.38777 3.39145 3.41687 3.43331 3.46573 3.48222 3.49126 3.50269 3.52170 3.54296 3.55949 3.58039 3.58674 3.59923 3.60147 3.60896 3.62262 3.64025 3.66207 3.68435 3.70151 3.71593 3.73293 3.73712 3.77753 3.89099 3.97445 4.00249 4.02065 4.05760 4.08842 4.09720 4.18027 4.21745 4.24185 4.27444 4.28845 4.29927 4.32863 4.33738 4.37253 4.38549 4.39993 4.43101 4.44825 4.45594 4.46297 4.49626 4.50811 4.76814 4.78456 4.81398 4.81918 4.83127 4.84237 4.85408 4.86428 4.86778 4.87509 4.88159 4.88699 4.90743 4.92880 4.95592 4.98013 4.99602 4.99920 5.01775 5.04303 5.05482 5.06971 5.09383 5.11371 5.13877 5.14362 5.14894 5.15961 5.17127 5.18388 5.22338 5.23901 5.24711 5.29038 5.31155 5.32475 5.33857 5.35325 5.37200 5.37403 5.37950 5.40666 5.41371 5.42143 5.44256 5.44877 5.45391 5.46040 5.47628 5.49222 5.50851 5.53512 5.55561 5.56567 5.57295 5.58433 5.61228 5.61873 5.65690 5.66957 5.71064 5.72395 5.72586 5.73823 5.74380 5.75396 5.77298 5.78659 5.81012 5.82235 5.84462 5.89048 5.90663 5.92809 5.95987 5.96828 6.01030 6.02231 6.09887 6.22511 6.56867 6.60237 6.63740 6.65349 6.70773 6.72443 6.79520 6.80020 6.80525 6.80750 6.82707 6.85571 6.86370 6.89254 6.93738 6.99347 7.01297 7.02508 7.05222 7.07957 7.10676 7.12290 7.13547 7.16090 7.17958 7.19152 7.20415 7.21670 7.23695 7.25319 7.26323 7.28690 7.37142 7.48071 7.50373 7.52636 7.56073 7.57742 7.78927 8.17846 8.19732 14.46700 14.49621 14.50021 14.50233 14.51407 14.51747 14.52244 14.52782 14.53106 14.55641 14.56297 14.57025 14.58628 14.60625 14.62516 14.64014 14.64544 14.69816 14.77420 14.80728 14.81331 14.81889 14.82405 14.84511 15.12223 15.16418 15.22192 15.22648 15.22917 15.23384 16.13549 19.48867 19.49781 19.51054 19.51727 19.52395 19.55101 19.55518 19.56401 19.58948 19.60514 19.66903 19.71026 19.72826 19.77455 19.79337 50.15072 50.16443 50.16817 50.18262 50.18994 50.32680 67.12843 67.20131 67.23015 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 B F F F O H H H H O H O H H H O H O H O H 1.351323 -0.581715 -0.505661 -0.493868 -1.002619 0.317193 0.236116 0.296700 0.308010 -0.685885 0.357228 -0.718832 0.408895 0.309551 0.289059 -0.657978 0.327076 -0.789796 0.555701 -0.653147 0.332649 -1.00000 -1.1602 -0.9643 2.4892 2.9107 -91.4615 -85.3679 -64.8944 1.7243 -6.2276 -3.8692 -10.8869 -4.7933 15.6802 1.7243 -6.2276 -3.8692 -0.4930 -14.5318 31.9407 22.3386 -10.4663 6.7290 2.2146 -3.0399 -1.7283 4.2837 -1297.5061 -1099.8130 -452.5901 36.1955 -22.4260 -21.3234 -18.2553 -68.1244 -31.0215 -358.9922 -270.5915 -209.2670 -8.0397 -10.0541 -1.8381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0966644 RMSD=4.317e-09 Dipole=0.5027046,-0.902237,0.4945967 Quadrupole=-6.2819653,9.5964036,-3.3144383,-7.1145148,0.4634346,-4.0391639 PG=C01 [X(B1F3H11O6)] 0 -1.4438544211 -0.3173480527 -0.4013266096 0 -2.5968779515 -0.5859456285 -1.1460290225 0 -0.9979289264 1.0278079213 -0.7523453932 0 -1.755711261 -0.3196270643 0.9889909615 0 -0.3724882963 -1.2640491866 -0.6411466396 0 0.0877656784 -1.045204322 -1.4697155708 0 1.6996245812 -2.5447834544 1.2004571049 0 0.2572303463 1.9613771034 0.3084589614 0 -0.5499128222 0.0918995727 2.3733389284 0 2.8671116157 0.5248234466 -0.3968091219 0 2.3455626123 1.2177231814 0.0627020085 0 1.1361486624 0.1970491593 -2.5991051124 0 1.842857928 0.3253413384 -1.9303690235 0 2.6585690869 -0.2780415895 0.1095042194 0 0.4391303587 0.8019276751 -2.3111694652 0 1.0068656547 2.1923426931 0.8820902668 0 0.8284884699 1.6719535404 1.6910122002 0 1.5662398458 -1.6022033792 1.0721311247 0 0.7864838171 -1.5155488067 0.439662513 0 0.3022788353 0.2457823957 2.814842814 0 0.8646001612 -0.4471041175 2.4242609152