Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF6 water 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 scrf=(smd,Solvent=Water) 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0055,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3188,2.7674;-.6891,.6407,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141326/Gau-18760.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141326/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF6 water 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3889 1.4308 1.3937 1.4636 1.6604 1.3828 0.9653 0.988 1.072 0.9653 0.9654 0.9652 0.9691 1.0401 1.0393 1.0397 1.4747 1.4693 1.4723 0.9655 0.9657 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0981 110.9563 111.2099 107.9875 110.4575 108.09 115.9344 116.9485 113.1054 108.9739 107.8937 106.9548 107.6497 105.9085 106.6844 108.7756 108.2916 104.5724 106.763 108.2456 104.6957 105.9872 107.1504 104.7364 108.8542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6936 177.7579 176.8591 179.116 171.2498 178.9225 179.7611 178.7203 181.3317 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 44.3857 -75.728 166.2663 175.4268 47.5867 55.3994 -72.4406 -62.5435 169.6165 42.9881 -70.1225 -74.3112 40.8846 56.1753 171.371 99.7936 -11.4782 -144.9523 103.7759 94.167 -17.6241 -152.0199 96.189 36.2313 149.1385 -77.5306 35.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 667.0990439016 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.90D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 42 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00175 0.00196 0.00295 0.00645 0.00881 0.01012 0.01671 0.01946 0.02676 0.02996 0.03098 0.03513 0.03856 0.04188 0.04574 0.04898 0.05273 0.05457 0.05708 0.05895 0.06624 0.06924 0.07886 0.08558 0.10253 0.10405 0.11077 0.11612 0.12004 0.12199 0.12540 0.13251 0.14223 0.14706 0.15154 0.15707 0.16059 0.16304 0.16742 0.17682 0.21327 0.25374 0.30222 0.34571 0.38034 0.39104 0.40745 0.41154 0.42108 0.44351 0.47192 0.50239 0.53561 0.53994 0.54307 0.54344 0.54399 0.54452 0.55125 0.55914 0.60276 0.78930 -2.65045594e-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 2.67666 2.70251 2.69714 2.73212 3.42053 2.72616 1.82557 1.85802 1.99224 1.82744 1.82730 1.83942 1.83446 1.95460 1.95369 1.95964 2.86424 2.85208 2.84505 1.83816 1.83606 1.82732 1.88980 1.90069 1.94959 1.88667 1.95125 1.88434 2.07943 2.03688 1.96418 1.93235 1.89650 1.84361 1.89653 1.82045 1.82401 1.86135 1.95541 1.84178 1.76138 1.94840 1.84319 1.77021 1.75067 1.84508 1.94286 2.81510 3.04992 2.98578 2.97766 2.98590 2.80179 3.10235 3.18247 3.10615 3.17597 0.95285 -1.10368 3.10785 -3.05274 0.96842 1.10960 -1.15242 -0.96344 3.05772 0.97252 -0.89599 -1.54586 0.47946 0.74862 2.77394 2.02189 0.09163 -2.25963 2.09329 1.40451 -0.52839 -2.99322 1.35707 0.61796 2.54493 -1.26864 0.65834 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00003 -0.00002 0.00001 -0.00002 0.00025 -0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00011 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00016 -0.00005 -0.00002 -0.00004 -0.00005 -0.00004 -0.00004 0.00003 0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00005 0.00004 0.00003 -0.00003 -0.00028 -0.00000 0.00008 0.00008 -0.00005 -0.00012 -0.00002 0.00021 -0.00002 -0.00017 -0.00003 -0.00003 -0.00001 -0.00006 0.00006 -0.00009 0.00003 -0.00007 0.00005 -0.00015 -0.00008 0.00005 -0.00003 -0.00005 -0.00014 0.00002 -0.00001 -0.00005 -0.00008 0.00027 0.00020 0.00030 0.00023 0.00041 0.00042 0.00039 0.00041 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00008 0.00000 0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00015 0.00003 0.00009 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00015 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00009 0.00008 -0.00000 0.00012 -0.00006 -0.00001 -0.00012 -0.00007 0.00003 0.00001 0.00003 0.00003 0.00006 0.00003 -0.00004 0.00007 0.00001 0.00018 0.00017 0.00015 -0.00010 0.00015 -0.00007 0.00018 -0.00008 0.00017 0.00001 0.00006 0.00000 -0.00003 -0.00017 -0.00020 0.00004 -0.00006 0.00001 -0.00009 0.00012 0.00004 0.00011 0.00003 -0.00007 -0.00014 -0.00007 -0.00014 -0.00003 0.00001 -0.00002 -0.00003 0.00027 -0.00015 0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00011 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00018 -0.00011 0.00001 -0.00019 -0.00008 -0.00001 -0.00007 0.00004 0.00002 -0.00010 0.00005 0.00002 0.00012 0.00009 -0.00000 0.00016 -0.00003 0.00002 -0.00015 -0.00035 0.00002 0.00008 0.00010 -0.00002 -0.00006 0.00001 0.00017 0.00005 -0.00017 0.00015 0.00014 0.00014 -0.00016 0.00021 -0.00016 0.00021 -0.00015 0.00022 -0.00013 -0.00001 0.00006 -0.00006 -0.00023 -0.00034 0.00006 -0.00007 -0.00004 -0.00017 0.00039 0.00024 0.00040 0.00026 0.00033 0.00028 0.00032 0.00027 2.67663 2.70252 2.69712 2.73210 3.42080 2.72601 1.82558 1.85801 1.99230 1.82743 1.82728 1.83941 1.83447 1.95459 1.95364 1.95964 2.86435 2.85209 2.84503 1.83814 1.83604 1.82732 1.88980 1.90070 1.94958 1.88666 1.95125 1.88434 2.07961 2.03677 1.96419 1.93216 1.89643 1.84361 1.89647 1.82049 1.82404 1.86125 1.95546 1.84179 1.76150 1.94849 1.84319 1.77037 1.75064 1.84510 1.94271 2.81474 3.04994 2.98586 2.97776 2.98588 2.80172 3.10236 3.18264 3.10620 3.17581 0.95300 -1.10354 3.10799 -3.05290 0.96863 1.10944 -1.15221 -0.96359 3.05794 0.97238 -0.89600 -1.54581 0.47940 0.74839 2.77360 2.02195 0.09156 -2.25967 2.09312 1.40490 -0.52814 -2.99281 1.35732 0.61829 2.54521 -1.26831 0.65861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001168 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.270546e-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 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4164 1.4301 1.4273 1.4458 1.8101 1.4426 0.966 0.9832 1.0542 0.967 0.967 0.9734 0.9708 1.0343 1.0338 1.037 1.5157 1.5093 1.5055 0.9727 0.9716 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2775 108.9018 111.7034 108.0983 111.7985 107.9645 119.1425 116.7048 112.539 110.7156 108.6617 105.6313 108.6634 104.3043 104.5083 106.6474 112.0369 105.526 100.9197 111.635 105.6073 101.4253 100.306 105.7155 111.3175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 20 1 1 1 10 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 161.2931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7474 171.0723 170.6071 171.0794 160.5306 177.7518 182.3422 177.9695 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 54.5945 -63.2361 178.0669 -174.9091 55.4864 63.5756 -66.0289 -55.2009 175.1946 55.7211 -51.3364 -88.5715 27.471 42.8927 158.9351 115.8456 5.2497 -129.4672 119.9369 80.4727 -30.2744 -171.4986 77.7543 35.4063 145.8136 -72.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0202324854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0054,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3187,2.7674;-.6891,.6406,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; 0.000000 1.388911 0.000000 1.430838 2.282777 0.000000 1.393727 2.292645 2.285044 0.000000 1.463636 2.354194 2.377697 2.313337 0.000000 2.623398 2.802685 1.660389 3.115362 3.899936 0.000000 2.426726 3.619514 2.854860 2.852147 1.382847 4.494930 0.000000 4.595116 5.843794 5.007363 3.768143 4.312877 6.175461 3.431627 0.000000 4.582527 4.695840 4.372452 3.911155 5.974624 3.362532 6.460825 6.470055 0.000000 4.016097 2.967870 3.878754 4.876926 5.035254 3.117432 6.184186 8.516872 5.169613 0.000000 3.364737 4.637247 3.560248 3.556318 2.453747 5.157549 1.072005 2.957128 6.965821 7.133954 0.000000 3.684788 4.956774 3.506081 4.046477 2.918752 5.050914 1.651317 3.579169 7.128728 7.160005 0.969140 0.000000 3.446632 3.360411 2.639440 3.785256 4.797293 0.988048 5.455723 6.938330 2.965776 2.940636 6.121489 6.023100 0.000000 3.508789 3.403054 3.024115 3.484520 4.953995 1.618434 5.633070 6.688923 2.000064 3.357207 6.296828 6.330328 1.039303 0.000000 3.475795 4.825280 3.674191 3.264475 2.903280 5.127055 1.697436 1.994632 6.455865 7.378011 1.040094 1.622428 6.036072 6.072452 0.000000 3.703784 3.239755 3.070426 4.262695 5.000038 1.626958 5.848982 7.665811 3.657411 1.984220 6.624908 6.546458 1.039668 1.690156 6.661431 0.000000 4.029215 3.919045 3.955258 3.514209 5.464443 2.923669 6.132125 6.553861 0.965404 4.318356 6.765272 6.966417 2.513491 1.474660 6.368959 3.016854 0.000000 3.453630 3.435383 3.667533 2.733156 4.823101 3.040217 5.492723 5.805621 1.527461 4.485610 6.138631 6.450091 2.928130 1.981913 5.715803 3.425350 0.965461 0.000000 4.036849 5.358381 4.232480 3.315323 3.886110 5.379262 2.971867 0.965270 5.908754 7.879555 2.508300 2.965050 6.160029 5.988691 1.469264 6.921591 6.002316 5.333477 0.000000 3.473804 4.722867 3.746252 2.538177 3.628210 4.734137 3.038130 1.528801 5.006955 7.203465 2.906949 3.392754 5.449221 5.175033 1.967954 6.213438 5.083776 4.390041 0.965683 0.000000 4.456888 3.599332 4.054896 5.217106 5.590548 2.940094 6.625001 8.791674 4.870733 0.965164 7.504732 7.448983 2.511715 3.021421 7.682467 1.472261 4.108727 4.473365 8.093295 7.401212 0.000000 5.090980 4.139876 4.809276 5.687143 6.293913 3.584789 7.371161 9.340087 4.842096 1.528629 8.264656 8.264205 2.976040 3.232074 8.376416 2.004282 4.065131 4.522831 8.678310 7.923244 0.965042 0.000000 2.045209 2.532347 2.711970 3.167658 0.965292 4.176083 1.926675 5.176492 6.616771 4.865911 2.934305 3.225090 5.061417 5.366810 3.605102 5.105966 6.038048 5.476443 4.737747 4.548616 5.487117 6.249084 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:-.3561,-.6249,-.4812;.7332,-1.1285,-1.1803;.0205,-.4917,.8928;-.7119,.6369,-.9542;-1.5199,-1.5032,-.6098;1.5151,.1744,1.1747;-2.6443,-1.1646,.1205;-4.2317,1.8407,-.3533;2.0807,3.2366,-.0938;3.5002,-1.7303,-.2915;-3.5145,-.8439,.6582;-3.3709,-1.0339,1.5976;2.4173,.5771,1.1749;2.3873,1.3433,.4733;-3.5739,.1889,.5508;3.0722,-.1577,.8401;2.2948,2.4088,-.542;1.5163,2.2149,-1.079;-3.5924,1.6432,.3425;-2.7353,1.8678,-.0414;3.9753,-1.2254,.3799;4.716,-.8255,-.0922;-1.3121,-2.4327,-.4532; 1.2571622 0.4502975 0.3886349 -24.65540 -24.64519 -24.64501 -19.18622 -19.18423 -19.15952 -19.15952 -19.15944 -19.13643 -6.85839 -1.20888 -1.16429 -1.16093 -1.09041 -1.08989 -1.05037 -1.04719 -1.04296 -1.02111 -0.59398 -0.58702 -0.58385 -0.58129 -0.57368 -0.55914 -0.55860 -0.55833 -0.53665 -0.51034 -0.50414 -0.45779 -0.44841 -0.43308 -0.42774 -0.42344 -0.41939 -0.41192 -0.40783 -0.39615 -0.39112 -0.37557 -0.36940 -0.35664 -0.35563 -0.35275 -0.33659 -0.01120 0.00823 0.01525 0.03225 0.04687 0.07044 0.08324 0.09023 0.10246 0.11513 0.11937 0.12821 0.13063 0.13630 0.14458 0.14905 0.15196 0.15866 0.16323 0.17078 0.17451 0.18214 0.18419 0.18831 0.19264 0.19513 0.20939 0.21631 0.22064 0.23385 0.23920 0.25308 0.26127 0.26400 0.27287 0.28140 0.28243 0.29196 0.29389 0.30050 0.30275 0.31596 0.32866 0.33200 0.33957 0.34309 0.35028 0.36254 0.37895 0.39448 0.41286 0.43193 0.44064 0.44985 0.48037 0.48404 0.49016 0.49156 0.50121 0.50474 0.51119 0.52308 0.53405 0.54639 0.55302 0.56452 0.58757 0.59682 0.60802 0.61796 0.63131 0.65970 0.66523 0.74330 0.88625 0.91158 0.91625 0.93681 0.94104 0.94699 0.95767 0.97388 0.98836 0.99385 0.99857 1.01148 1.01776 1.02506 1.03804 1.04784 1.06088 1.07239 1.10865 1.14060 1.16628 1.19145 1.20845 1.22343 1.23286 1.25098 1.26849 1.29027 1.29335 1.31777 1.33797 1.34636 1.36980 1.38610 1.39031 1.40986 1.41372 1.42635 1.42988 1.43680 1.46405 1.46805 1.47924 1.49968 1.50698 1.52901 1.55912 1.58456 1.60222 1.61234 1.62772 1.63403 1.64576 1.65023 1.66607 1.68350 1.72194 1.72642 1.80995 1.82587 1.83091 1.85255 1.91912 1.94603 1.95344 1.97164 1.98065 1.99313 2.01019 2.02306 2.03520 2.06260 2.08620 2.14279 2.18326 2.24051 2.25652 2.29653 2.32664 2.33924 2.34564 2.39375 2.49792 2.56707 2.57324 2.58107 2.59188 2.61136 2.63036 2.65796 2.66744 2.74352 2.78033 2.78264 2.82498 2.83847 3.09047 3.10146 3.13393 3.13548 3.16002 3.16566 3.18060 3.19641 3.24532 3.26400 3.27224 3.28042 3.28388 3.28864 3.29616 3.30428 3.48038 3.48282 3.49879 3.63144 3.67780 3.68114 3.77186 3.77505 3.79864 3.80828 3.81552 3.82556 3.83516 3.86026 3.86221 3.86720 3.87518 3.88143 3.88580 3.91633 3.92452 3.96357 3.99272 4.09530 4.24368 4.25487 4.37958 4.65359 4.66046 4.93667 4.94324 4.95653 5.00745 5.11085 5.13505 5.25603 5.32167 5.35985 5.39426 5.52450 5.57947 5.58237 5.58470 5.68151 5.71466 5.79631 5.84508 6.29756 6.30227 6.36362 6.41552 6.44138 6.46635 6.53506 6.58260 6.63531 14.55653 49.84040 49.84170 49.86896 49.88013 49.89748 49.93529 66.82571 66.83617 66.84709 1-A. -0.8417 2.7473 1.4869 3.2353 -2.6112 -34.2819 -62.0546 0.2083 -7.7277 -4.6144 30.3714 -1.2993 -29.0721 0.2083 -7.7277 -4.6144 11.3981 31.6472 8.9291 -1.6289 11.0077 -18.2118 -18.8498 -1.1113 -6.6378 35.0986 -1275.1477 -417.1092 -263.9633 -192.5763 -91.3980 74.9587 -3.5985 -45.7226 -23.5205 -395.5114 -394.4694 -159.4057 -26.0026 13.5039 15.2706 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:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; 0.000000 1.416427 0.000000 1.430106 2.306953 0.000000 1.427267 2.313688 2.313105 0.000000 1.445777 2.368782 2.381399 2.323844 0.000000 2.800489 3.072281 1.810067 3.161960 4.081318 0.000000 2.458872 3.691167 2.965189 2.815970 1.442624 4.686404 0.000000 4.418581 5.634455 4.822686 3.415743 4.369327 5.725499 3.502653 0.000000 4.291920 4.858794 4.083853 3.325195 5.460651 3.340844 5.589657 4.374077 0.000000 3.010726 1.894951 3.234723 3.562719 4.207482 2.870782 5.447143 6.951668 4.867742 0.000000 3.374264 4.680873 3.692188 3.457165 2.493855 5.312759 1.054247 3.048168 5.834942 6.382416 0.000000 3.802147 5.125609 3.780615 4.070080 2.985850 5.375766 1.645827 3.649918 6.172650 6.737110 0.970754 0.000000 3.478715 3.510822 2.723427 3.600295 4.857670 0.983223 5.516227 6.187356 3.068932 2.819454 6.136328 6.260802 0.000000 3.457987 3.638017 2.963920 3.160567 4.856080 1.593067 5.402061 5.525680 2.081379 3.163225 5.943730 6.175231 1.033846 0.000000 3.394476 4.762165 3.673876 3.081056 2.901486 5.068824 1.664002 2.071047 5.052042 6.333706 1.034329 1.629364 5.800726 5.459765 0.000000 3.475508 3.086966 3.005631 3.737038 4.875472 1.597796 5.770426 6.708874 3.705632 1.933510 6.518961 6.721195 1.036997 1.660864 6.271754 0.000000 3.739208 4.086807 3.675314 2.848237 5.019313 2.888101 5.387156 4.657192 0.966963 3.970005 5.798953 6.197437 2.541568 1.515689 5.125343 2.969636 0.000000 2.975344 3.463881 3.171389 1.917165 4.167140 2.889952 4.525646 3.942024 1.544255 3.766945 4.965219 5.447515 2.834846 1.949886 4.319604 3.169631 0.972712 0.000000 3.726937 5.025948 3.952248 2.873630 3.764910 4.886532 2.908591 0.967038 3.936750 6.320161 2.534963 3.027446 5.420052 4.848380 1.509256 5.986189 4.188511 3.475554 0.000000 3.025963 4.226688 3.396534 1.977960 3.328948 4.231891 2.846577 1.544262 3.290319 5.445332 2.831072 3.422482 4.698383 4.083508 1.950083 5.179205 3.382461 2.584899 0.971602 0.000000 3.775026 2.817537 3.724128 4.217796 5.053160 2.865085 6.216724 7.512466 4.864576 0.973377 7.106093 7.401551 2.534736 2.997472 6.991246 1.505537 3.986968 4.020842 6.857462 5.984341 0.000000 4.338445 3.332837 4.464128 4.535999 5.631489 3.556305 6.795653 7.780597 4.921601 1.546737 7.670703 8.049144 3.052267 3.273087 7.481594 2.064019 4.001693 4.115591 7.213073 6.292180 0.966978 0.000000 2.023428 2.583098 2.665643 3.185053 0.966050 4.377866 2.000091 5.263505 6.223291 4.337602 3.007385 3.290758 5.202326 5.375226 3.617869 5.141421 5.744068 4.951698 4.627096 4.248406 5.185103 5.850722 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:-.2195,-.9202,-.1814;.8843,-1.6007,-.7514;.1125,-.5774,1.1667;-.4404,.29,-.9051;-1.4288,-1.7094,-.2525;1.6227,.3666,1.4899;-2.6445,-1.0746,.195;-3.2655,2.2093,-.8536;.9259,3.2154,-.1102;2.7434,-1.2757,-.5809;-3.5103,-.5325,.4557;-3.6599,-.6265,1.4102;2.4141,.8779,1.2087;2.0406,1.5901,.559;-3.2915,.4575,.2509;2.9636,.2114,.635;1.3717,2.4489,-.4957;.6602,1.8557,-.7923;-2.7526,1.8131,-.1358;-1.8958,1.5751,-.5273;3.5551,-.8759,-.2221;4.0242,-.5075,-.9832;-1.3276,-2.5795,.155; 1.2101686 0.5759569 0.4558565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -3.31141668e-01 1.08086631e+00 5.84987851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006255058 -0.004684866 -0.004854640 -0.009285418 -0.004729522 0.002925322 -0.001044835 0.006899359 -0.005348916 0.005192135 0.002575102 0.007254219 -0.000143032 -0.001132339 -0.000703538 -0.000725176 0.000211379 -0.000112291 -0.000785467 0.000169962 0.000694327 0.002776056 -0.000651456 0.000806830 0.000523873 0.002548915 0.001607643 0.000950913 -0.002898381 -0.001142576 0.001228340 0.000847000 -0.000474120 0.000447052 0.000564274 -0.001151719 0.000563733 0.000232012 -0.000036992 -0.001231838 0.000301493 -0.002826957 -0.000668010 -0.001438253 -0.002047229 0.002207435 0.001852776 0.000688336 -0.000662077 0.000215533 0.001496832 0.001651363 -0.003209456 -0.000294437 0.000939453 0.001469656 0.000323100 -0.003252848 0.000069918 0.002026071 -0.001266362 0.000400300 -0.001012740 -0.002405408 0.000392444 0.001980560 -0.001264939 -0.000005850 0.000202915 0.009285418 0.002624535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018477266619 -784.018477756022 -0.000000489403 -784.018477756788 -0.000000000766 -784.018477761512 -0.000000004724 -784.018477761630 -0.000000000118 -784.018477761628 0.000000000003 -784.018477762 6 7.814122801789e+02 -3.230917758117e+03 9.722609590919e+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) PT15168S Wed Jun 28 12:48:22 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 0.986609 -0.425943 -0.451621 -0.468956 -0.805799 0.389519 0.581655 0.340005 0.338717 0.336426 -0.642525 0.359455 -0.680549 0.538299 0.543869 0.559839 -0.622414 0.343132 -0.622198 0.343919 -0.617525 0.337508 0.338577 1.00000 -24.66143 -24.65626 -24.65506 -19.19678 -19.19603 -19.15464 -19.15325 -19.15284 -19.13963 -6.87074 -1.21201 -1.17051 -1.16638 -1.10015 -1.09818 -1.04198 -1.04147 -1.03718 -1.02558 -0.59854 -0.59685 -0.58554 -0.58388 -0.58192 -0.55813 -0.55788 -0.55443 -0.53851 -0.51443 -0.51011 -0.45475 -0.44969 -0.43801 -0.43633 -0.42661 -0.41754 -0.41608 -0.41023 -0.40326 -0.39954 -0.38448 -0.37671 -0.35327 -0.35196 -0.34931 -0.33977 -0.01118 0.01261 0.01677 0.03243 0.05599 0.07055 0.08498 0.09119 0.10615 0.11470 0.12173 0.12951 0.13904 0.14021 0.14465 0.15491 0.15911 0.16024 0.16550 0.17464 0.17771 0.18041 0.18660 0.19647 0.19874 0.20790 0.21326 0.22529 0.22835 0.23395 0.24913 0.25263 0.25811 0.26491 0.27018 0.27144 0.28042 0.28440 0.29528 0.30027 0.30871 0.31678 0.32502 0.33519 0.34029 0.35554 0.36347 0.39059 0.39538 0.39825 0.42187 0.45035 0.47112 0.47622 0.48007 0.49328 0.49580 0.50005 0.51132 0.51622 0.52080 0.52263 0.53807 0.55013 0.55651 0.56842 0.57643 0.60780 0.62485 0.62879 0.65388 0.66685 0.67524 0.76398 0.88605 0.91950 0.92457 0.93004 0.94051 0.96081 0.96870 0.98028 0.99301 0.99563 1.02137 1.02583 1.02982 1.04366 1.05188 1.06809 1.08182 1.09503 1.09887 1.15230 1.18259 1.19590 1.21335 1.22734 1.23852 1.24643 1.28701 1.29383 1.31302 1.33905 1.34729 1.35246 1.36131 1.37029 1.38521 1.40208 1.40888 1.42161 1.43340 1.43649 1.45045 1.46205 1.47328 1.48375 1.48975 1.51537 1.56978 1.58286 1.58891 1.60141 1.61140 1.61774 1.64095 1.65422 1.68971 1.70898 1.73352 1.74154 1.79793 1.80953 1.82793 1.84074 1.92904 1.94757 1.98495 1.99227 1.99814 2.01095 2.02743 2.05666 2.08892 2.14711 2.17831 2.18843 2.20786 2.22438 2.25657 2.28735 2.34282 2.35217 2.38082 2.40686 2.43423 2.56332 2.59025 2.62301 2.63824 2.64331 2.67836 2.68858 2.70687 2.73800 2.75750 2.76804 2.80529 2.87479 3.09002 3.11125 3.11212 3.12039 3.13155 3.15303 3.16013 3.19476 3.21660 3.24972 3.25917 3.27891 3.28365 3.29209 3.31746 3.32050 3.45243 3.48138 3.50288 3.64728 3.67976 3.68839 3.76634 3.77347 3.79625 3.80562 3.81296 3.82431 3.83112 3.83549 3.85255 3.85572 3.87549 3.88729 3.89470 3.90230 3.90882 3.94473 3.95232 4.08228 4.20427 4.22215 4.35848 4.64660 4.65735 4.94754 4.95170 4.95857 5.01202 5.10336 5.16125 5.26384 5.33557 5.34833 5.38324 5.52286 5.58523 5.60095 5.61161 5.63464 5.65235 5.71327 5.76912 6.28956 6.32237 6.38494 6.42557 6.48517 6.51308 6.58114 6.60256 6.65588 14.53097 49.83385 49.84328 49.87496 49.87638 49.89708 49.93904 66.82104 66.83346 66.83882 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 1.118364 -0.496639 -0.466518 -0.517566 -0.796136 0.378902 0.573034 0.345301 0.341111 0.342139 -0.594232 0.368910 -0.568646 0.508656 0.526238 0.509328 -0.657583 0.353099 -0.653764 0.348648 -0.636312 0.334699 0.338968 1.00000 -1.90570032e+00 1.51819004e+00 5.62721313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8438 3.8589 1.4303 6.3560 -19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611 19.9061 -2.9173 -16.9888 1.8534 -9.7141 -6.3611 -54.1490 23.9107 4.7421 -29.1769 16.5254 -8.4378 -13.6724 0.3114 3.3790 30.9502 -1277.6391 -534.7371 -218.5478 -34.1491 -202.2423 25.3980 -25.7882 -35.6617 -10.0867 -384.6385 -232.9520 -164.1850 -54.1982 29.1657 -18.3920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184778 3.76E-9 1.403E-5 11.851104,-13.4643357,1.6132318,0.8027102,-8.6363266,5.5371636 C01 [X(B1F3H13O6)] 2.2581961 1.057963 0.185782 0.000006227 -0.000014162 -0.000000183 0.000029754 -0.000005642 -0.000004383 -0.000007868 -0.000005468 0.000002569 0.000003357 0.000005391 -0.000001421 0.000005432 0.000005376 0.000020204 -0.000002180 -0.000014322 -0.000009070 -0.000009176 0.000005495 -0.000001287 -0.000007063 0.000036704 0.000009115 -0.000023776 -0.000000823 -0.000003754 0.000007502 -0.000020916 -0.000002372 0.000022052 0.000023370 0.000014843 0.000003166 0.000022461 0.000004545 -0.000018303 -0.000008387 -0.000003468 -0.000023358 -0.000011322 -0.000015172 0.000000476 0.000024517 0.000004501 -0.000005834 -0.000023300 -0.000002288 -0.000007668 -0.000007027 -0.000006997 -0.000007463 0.000011364 0.000005587 -0.000002369 0.000016409 0.000003121 0.000001778 0.000022358 0.000004122 -0.000002916 -0.000038145 -0.000009094 0.000005512 -0.000024951 -0.000007875 0.000032717 0.000001020 -0.000001244 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:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF6 water 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:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; Optimization basicity/ CONF6 water 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/water/CONF6/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 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4164 1.4301 1.4273 1.4458 1.8101 1.4426 0.966 0.9832 1.0542 0.967 0.967 0.9734 0.9708 1.0343 1.0338 1.037 1.5157 1.5093 1.5055 0.9727 0.9716 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2775 108.9018 111.7034 108.0983 111.7985 107.9645 119.1425 116.7048 112.539 110.7156 108.6617 105.6313 108.6634 104.3043 104.5083 106.6474 112.0369 105.526 100.9197 111.635 105.6073 101.4253 100.306 105.7155 111.3175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 161.2931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7474 171.0723 170.6071 171.0794 160.5306 177.7518 182.3422 177.9695 181.9699 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 54.5945 -63.2361 178.0669 -174.9091 55.4864 63.5756 -66.0289 -55.2009 175.1946 55.7211 -51.3364 -88.5715 27.471 42.8927 158.9351 115.8456 5.2497 -129.4672 119.9369 80.4727 -30.2744 -171.4986 77.7543 35.4063 145.8136 -72.6875 37.7198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00156 0.00167 0.00219 0.00271 0.00475 0.00578 0.00636 0.01070 0.01123 0.01581 0.01891 0.02025 0.02341 0.02383 0.02440 0.02680 0.02754 0.02872 0.03424 0.03515 0.03583 0.03844 0.03976 0.04275 0.04339 0.04669 0.04880 0.05077 0.05396 0.06356 0.07090 0.07674 0.07947 0.08366 0.08577 0.08830 0.09013 0.09244 0.09748 0.13500 0.16551 0.18401 0.23671 0.25725 0.27942 0.30876 0.33272 0.34440 0.35137 0.38413 0.42390 0.44146 0.48401 0.49684 0.50062 0.50824 0.52085 0.52136 0.52172 0.52463 0.55079 0.81352 Angle between quadratic step and forces= 59.54 degrees. 1 2 0.00109032 0.00000069 0.00000023 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 2.67666 2.70251 2.69714 2.73212 3.42053 2.72616 1.82557 1.85802 1.99224 1.82744 1.82730 1.83942 1.83446 1.95460 1.95369 1.95964 2.86424 2.85208 2.84505 1.83816 1.83606 1.82732 1.88980 1.90069 1.94959 1.88667 1.95125 1.88434 2.07943 2.03688 1.96418 1.93235 1.89650 1.84361 1.89653 1.82045 1.82401 1.86135 1.95541 1.84178 1.76138 1.94840 1.84319 1.77021 1.75067 1.84508 1.94286 2.81510 3.04992 2.98578 2.97766 2.98590 2.80179 3.10235 3.18247 3.10615 3.17597 0.95285 -1.10368 3.10785 -3.05274 0.96842 1.10960 -1.15242 -0.96344 3.05772 0.97252 -0.89599 -1.54586 0.47946 0.74862 2.77394 2.02189 0.09163 -2.25963 2.09329 1.40451 -0.52839 -2.99322 1.35707 0.61796 2.54493 -1.26864 0.65834 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00007 -0.00001 -0.00009 0.00007 0.00024 -0.00091 0.00001 0.00001 0.00036 -0.00001 -0.00001 -0.00000 0.00000 -0.00013 -0.00010 0.00005 0.00038 0.00039 -0.00008 -0.00003 -0.00004 -0.00000 0.00001 0.00007 -0.00004 0.00004 -0.00002 -0.00006 0.00042 -0.00035 0.00009 -0.00065 -0.00004 0.00010 -0.00009 -0.00005 -0.00002 -0.00019 0.00021 0.00000 0.00021 0.00033 -0.00003 0.00014 0.00008 -0.00001 -0.00043 -0.00049 0.00020 -0.00005 0.00022 0.00005 0.00001 0.00010 0.00021 0.00020 -0.00026 0.00057 0.00046 0.00051 -0.00061 0.00059 -0.00058 0.00062 -0.00059 0.00061 -0.00001 0.00022 -0.00010 -0.00016 -0.00101 -0.00107 -0.00006 -0.00026 -0.00008 -0.00027 0.00031 0.00010 0.00019 -0.00002 -0.00008 -0.00019 0.00004 -0.00008 -0.00007 -0.00001 -0.00009 0.00007 0.00024 -0.00091 0.00001 0.00001 0.00036 -0.00001 -0.00001 -0.00000 0.00000 -0.00013 -0.00010 0.00005 0.00038 0.00039 -0.00008 -0.00003 -0.00004 -0.00000 0.00001 0.00007 -0.00004 0.00004 -0.00002 -0.00006 0.00042 -0.00035 0.00009 -0.00066 -0.00004 0.00010 -0.00009 -0.00005 -0.00002 -0.00019 0.00021 0.00000 0.00021 0.00033 -0.00003 0.00014 0.00008 -0.00001 -0.00043 -0.00049 0.00020 -0.00005 0.00022 0.00005 0.00001 0.00010 0.00021 0.00020 -0.00026 0.00057 0.00046 0.00051 -0.00061 0.00059 -0.00058 0.00062 -0.00059 0.00061 -0.00001 0.00022 -0.00010 -0.00016 -0.00100 -0.00107 -0.00006 -0.00026 -0.00008 -0.00027 0.00031 0.00010 0.00019 -0.00002 -0.00008 -0.00019 0.00004 -0.00008 2.67659 2.70250 2.69706 2.73219 3.42077 2.72526 1.82558 1.85803 1.99260 1.82743 1.82728 1.83941 1.83446 1.95447 1.95359 1.95969 2.86462 2.85247 2.84497 1.83813 1.83602 1.82732 1.88981 1.90076 1.94955 1.88672 1.95123 1.88428 2.07985 2.03653 1.96427 1.93170 1.89647 1.84372 1.89644 1.82041 1.82399 1.86116 1.95563 1.84178 1.76159 1.94873 1.84316 1.77035 1.75075 1.84508 1.94243 2.81460 3.05012 2.98573 2.97787 2.98595 2.80180 3.10245 3.18269 3.10635 3.17571 0.95342 -1.10322 3.10837 -3.05335 0.96901 1.10902 -1.15180 -0.96403 3.05834 0.97251 -0.89577 -1.54596 0.47930 0.74761 2.77288 2.02182 0.09137 -2.25971 2.09302 1.40483 -0.52829 -2.99302 1.35705 0.61788 2.54474 -1.26860 0.65826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003560 0.001091 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.412910e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.2378221126 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) -0.0224303762 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416427 0.000000 1.430106 2.306953 0.000000 1.427267 2.313688 2.313105 0.000000 1.445777 2.368782 2.381399 2.323844 0.000000 2.800489 3.072281 1.810067 3.161960 4.081318 0.000000 2.458872 3.691167 2.965189 2.815970 1.442624 4.686404 0.000000 4.418581 5.634455 4.822686 3.415743 4.369327 5.725499 3.502653 0.000000 4.291920 4.858794 4.083853 3.325195 5.460651 3.340844 5.589657 4.374077 0.000000 3.010726 1.894951 3.234723 3.562719 4.207482 2.870782 5.447143 6.951668 4.867742 0.000000 3.374264 4.680873 3.692188 3.457165 2.493855 5.312759 1.054247 3.048168 5.834942 6.382416 0.000000 3.802147 5.125609 3.780615 4.070080 2.985850 5.375766 1.645827 3.649918 6.172650 6.737110 0.970754 0.000000 3.478715 3.510822 2.723427 3.600295 4.857670 0.983223 5.516227 6.187356 3.068932 2.819454 6.136328 6.260802 0.000000 3.457987 3.638017 2.963920 3.160567 4.856080 1.593067 5.402061 5.525680 2.081379 3.163225 5.943730 6.175231 1.033846 0.000000 3.394476 4.762165 3.673876 3.081056 2.901486 5.068824 1.664002 2.071047 5.052042 6.333706 1.034329 1.629364 5.800726 5.459765 0.000000 3.475508 3.086966 3.005631 3.737038 4.875472 1.597796 5.770426 6.708874 3.705632 1.933510 6.518961 6.721195 1.036997 1.660864 6.271754 0.000000 3.739208 4.086807 3.675314 2.848237 5.019313 2.888101 5.387156 4.657192 0.966963 3.970005 5.798953 6.197437 2.541568 1.515689 5.125343 2.969636 0.000000 2.975344 3.463881 3.171389 1.917165 4.167140 2.889952 4.525646 3.942024 1.544255 3.766945 4.965219 5.447515 2.834846 1.949886 4.319604 3.169631 0.972712 0.000000 3.726937 5.025948 3.952248 2.873630 3.764910 4.886532 2.908591 0.967038 3.936750 6.320161 2.534963 3.027446 5.420052 4.848380 1.509256 5.986189 4.188511 3.475554 0.000000 3.025963 4.226688 3.396534 1.977960 3.328948 4.231891 2.846577 1.544262 3.290319 5.445332 2.831072 3.422482 4.698383 4.083508 1.950083 5.179205 3.382461 2.584899 0.971602 0.000000 3.775026 2.817537 3.724128 4.217796 5.053160 2.865085 6.216724 7.512466 4.864576 0.973377 7.106093 7.401551 2.534736 2.997472 6.991246 1.505537 3.986968 4.020842 6.857462 5.984341 0.000000 4.338445 3.332837 4.464128 4.535999 5.631489 3.556305 6.795653 7.780597 4.921601 1.546737 7.670703 8.049144 3.052267 3.273087 7.481594 2.064019 4.001693 4.115591 7.213073 6.292180 0.966978 0.000000 2.023428 2.583098 2.665643 3.185053 0.966050 4.377866 2.000091 5.263505 6.223291 4.337602 3.007385 3.290758 5.202326 5.375226 3.617869 5.141421 5.744068 4.951698 4.627096 4.248406 5.185103 5.850722 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:-.2195,-.9202,-.1814;.8843,-1.6007,-.7514;.1125,-.5774,1.1667;-.4404,.29,-.9051;-1.4288,-1.7094,-.2525;1.6227,.3666,1.4899;-2.6445,-1.0746,.195;-3.2655,2.2093,-.8536;.9259,3.2154,-.1102;2.7434,-1.2757,-.5809;-3.5103,-.5325,.4557;-3.6599,-.6265,1.4102;2.4141,.8779,1.2087;2.0406,1.5901,.559;-3.2915,.4575,.2509;2.9636,.2114,.635;1.3717,2.4489,-.4957;.6602,1.8557,-.7923;-2.7526,1.8131,-.1358;-1.8958,1.5751,-.5273;3.5551,-.8759,-.2221;4.0242,-.5075,-.9832;-1.3276,-2.5795,.155; 1.2101686 0.5759569 0.4558565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477761622 -784.018477762 1 7.814122813845e+02 -3.230917761194e+03 9.722609609636e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.91D+01 1.04D+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= 1.88D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D-02 1.67D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.12D-05 6.38D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.78D-08 2.47D-05. 42 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-10 8.37D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.96D-14 2.43D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.90D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.702 -2.583 82.252 -2.094 -1.236 73.207 76.345 -2.229 77.764 -2.112 -1.345 71.125 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3745.700S Wed Jun 28 12:56:14 2023 -24.66143 -24.65626 -24.65506 -19.19678 -19.19603 -19.15464 -19.15325 -19.15284 -19.13963 -6.87074 -1.21201 -1.17051 -1.16638 -1.10015 -1.09818 -1.04198 -1.04147 -1.03718 -1.02558 -0.59854 -0.59685 -0.58554 -0.58388 -0.58192 -0.55813 -0.55788 -0.55443 -0.53851 -0.51443 -0.51011 -0.45475 -0.44969 -0.43801 -0.43633 -0.42661 -0.41754 -0.41608 -0.41023 -0.40326 -0.39954 -0.38448 -0.37671 -0.35327 -0.35196 -0.34931 -0.33977 -0.01118 0.01261 0.01677 0.03243 0.05599 0.07055 0.08498 0.09119 0.10615 0.11470 0.12173 0.12951 0.13904 0.14021 0.14465 0.15491 0.15911 0.16024 0.16550 0.17464 0.17771 0.18041 0.18660 0.19647 0.19874 0.20790 0.21326 0.22529 0.22835 0.23395 0.24913 0.25263 0.25811 0.26491 0.27018 0.27144 0.28042 0.28440 0.29528 0.30027 0.30871 0.31678 0.32502 0.33519 0.34029 0.35554 0.36347 0.39059 0.39538 0.39825 0.42187 0.45035 0.47112 0.47622 0.48007 0.49328 0.49580 0.50005 0.51132 0.51622 0.52080 0.52263 0.53807 0.55013 0.55651 0.56842 0.57643 0.60780 0.62485 0.62879 0.65388 0.66685 0.67524 0.76398 0.88605 0.91950 0.92457 0.93004 0.94051 0.96081 0.96870 0.98028 0.99301 0.99562 1.02137 1.02583 1.02982 1.04366 1.05188 1.06809 1.08182 1.09503 1.09887 1.15230 1.18259 1.19590 1.21335 1.22734 1.23852 1.24643 1.28701 1.29383 1.31302 1.33905 1.34729 1.35246 1.36131 1.37029 1.38521 1.40208 1.40888 1.42161 1.43340 1.43649 1.45045 1.46205 1.47328 1.48375 1.48975 1.51537 1.56978 1.58286 1.58891 1.60141 1.61140 1.61774 1.64095 1.65422 1.68971 1.70898 1.73352 1.74154 1.79793 1.80953 1.82793 1.84074 1.92904 1.94757 1.98495 1.99227 1.99814 2.01095 2.02743 2.05666 2.08892 2.14711 2.17831 2.18843 2.20786 2.22438 2.25657 2.28735 2.34282 2.35217 2.38082 2.40686 2.43423 2.56332 2.59025 2.62301 2.63824 2.64331 2.67836 2.68858 2.70687 2.73800 2.75750 2.76804 2.80529 2.87479 3.09002 3.11125 3.11212 3.12039 3.13155 3.15303 3.16013 3.19476 3.21660 3.24972 3.25917 3.27891 3.28365 3.29209 3.31746 3.32050 3.45243 3.48138 3.50288 3.64728 3.67976 3.68839 3.76634 3.77347 3.79625 3.80562 3.81296 3.82431 3.83112 3.83549 3.85255 3.85572 3.87549 3.88729 3.89470 3.90230 3.90882 3.94473 3.95232 4.08228 4.20427 4.22215 4.35848 4.64660 4.65735 4.94754 4.95170 4.95857 5.01202 5.10336 5.16125 5.26384 5.33557 5.34833 5.38324 5.52286 5.58523 5.60095 5.61161 5.63464 5.65235 5.71327 5.76912 6.28956 6.32237 6.38494 6.42557 6.48517 6.51308 6.58114 6.60256 6.65588 14.53097 49.83385 49.84328 49.87496 49.87638 49.89708 49.93904 66.82104 66.83346 66.83882 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 1.118364 -0.496639 -0.466518 -0.517566 -0.796136 0.378902 0.573034 0.345301 0.341111 0.342139 -0.594232 0.368910 -0.568646 0.508657 0.526238 0.509328 -0.657583 0.353099 -0.653764 0.348647 -0.636312 0.334699 0.338968 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.118364 -0.496639 -0.466518 -0.517566 -0.457168 0.873950 0.828240 0.036626 0.040184 0.040526 1.00000 -1.90570037e+00 1.51819000e+00 5.62721360e-01 8.07017882e+01 -2.58331565e+00 8.22518087e+01 -2.09426172e+00 -1.23606372e+00 7.32065620e+01 -8.6047 -0.0002 0.0005 0.0010 9.6039 20.3576 22.3190 32.1021 50.9732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0184778 9.174E-10 1.402E-5 0.1722672 0.1907402 -783.8277375 -783.8267933 -783.8935843 11.8511045,-13.4643365,1.613232,0.8027103,-8.6363275,5.5371642 C01 [X(B1F3H13O6)] 2.2581961 1.057963 0.1857819 2.4233018 -0.0477036 -0.1041898 -0.1369551 2.3117859 0.1000757 -0.0724606 0.0665556 2.2892941 -1.3668551 -0.2348026 0.1842078 -0.2314771 -0.7451849 0.0119568 0.172795 0.0216932 -0.6276125 -0.7382699 0.2393064 0.0319567 0.2869679 -1.2739359 0.1311568 0.0010704 0.1713373 -0.7313926 -0.8418155 -0.0645315 -0.2457892 -0.0541702 -0.6888325 -0.209492 -0.271131 -0.2115521 -1.2298276 -1.5275225 0.0175306 0.3384297 0.0259697 -1.0865919 -0.2140679 0.3645341 -0.1889244 -0.9833547 0.5720862 -0.1722611 -0.1640033 -0.1344122 0.5462401 0.0621323 -0.1989716 0.1186853 0.5966968 1.6990168 0.4845723 -0.1010084 0.5414647 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0.000022029 0.000023373 0.000014841 0.000003165 0.000022453 0.000004553 -0.000018319 -0.000008364 -0.000003477 -0.000023341 -0.000011328 -0.000015151 0.000000476 0.000024513 0.000004492 -0.000005843 -0.000023315 -0.000002287 -0.000007654 -0.000007026 -0.000007010 -0.000007470 0.000011379 0.000005597 -0.000002374 0.000016400 0.000003131 0.000001791 0.000022364 0.000004121 -0.000002911 -0.000038144 -0.000009097 0.000005511 -0.000024951 -0.000007875 0.000032711 0.000001014 -0.000001265 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:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF6 water 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 46 693.2378221126 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) -0.0224303762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416427 0.000000 1.430106 2.306953 0.000000 1.427267 2.313688 2.313105 0.000000 1.445777 2.368782 2.381399 2.323844 0.000000 2.800489 3.072281 1.810067 3.161960 4.081318 0.000000 2.458872 3.691167 2.965189 2.815970 1.442624 4.686404 0.000000 4.418581 5.634455 4.822686 3.415743 4.369327 5.725499 3.502653 0.000000 4.291920 4.858794 4.083853 3.325195 5.460651 3.340844 5.589657 4.374077 0.000000 3.010726 1.894951 3.234723 3.562719 4.207482 2.870782 5.447143 6.951668 4.867742 0.000000 3.374264 4.680873 3.692188 3.457165 2.493855 5.312759 1.054247 3.048168 5.834942 6.382416 0.000000 3.802147 5.125609 3.780615 4.070080 2.985850 5.375766 1.645827 3.649918 6.172650 6.737110 0.970754 0.000000 3.478715 3.510822 2.723427 3.600295 4.857670 0.983223 5.516227 6.187356 3.068932 2.819454 6.136328 6.260802 0.000000 3.457987 3.638017 2.963920 3.160567 4.856080 1.593067 5.402061 5.525680 2.081379 3.163225 5.943730 6.175231 1.033846 0.000000 3.394476 4.762165 3.673876 3.081056 2.901486 5.068824 1.664002 2.071047 5.052042 6.333706 1.034329 1.629364 5.800726 5.459765 0.000000 3.475508 3.086966 3.005631 3.737038 4.875472 1.597796 5.770426 6.708874 3.705632 1.933510 6.518961 6.721195 1.036997 1.660864 6.271754 0.000000 3.739208 4.086807 3.675314 2.848237 5.019313 2.888101 5.387156 4.657192 0.966963 3.970005 5.798953 6.197437 2.541568 1.515689 5.125343 2.969636 0.000000 2.975344 3.463881 3.171389 1.917165 4.167140 2.889952 4.525646 3.942024 1.544255 3.766945 4.965219 5.447515 2.834846 1.949886 4.319604 3.169631 0.972712 0.000000 3.726937 5.025948 3.952248 2.873630 3.764910 4.886532 2.908591 0.967038 3.936750 6.320161 2.534963 3.027446 5.420052 4.848380 1.509256 5.986189 4.188511 3.475554 0.000000 3.025963 4.226688 3.396534 1.977960 3.328948 4.231891 2.846577 1.544262 3.290319 5.445332 2.831072 3.422482 4.698383 4.083508 1.950083 5.179205 3.382461 2.584899 0.971602 0.000000 3.775026 2.817537 3.724128 4.217796 5.053160 2.865085 6.216724 7.512466 4.864576 0.973377 7.106093 7.401551 2.534736 2.997472 6.991246 1.505537 3.986968 4.020842 6.857462 5.984341 0.000000 4.338445 3.332837 4.464128 4.535999 5.631489 3.556305 6.795653 7.780597 4.921601 1.546737 7.670703 8.049144 3.052267 3.273087 7.481594 2.064019 4.001693 4.115591 7.213073 6.292180 0.966978 0.000000 2.023428 2.583098 2.665643 3.185053 0.966050 4.377866 2.000091 5.263505 6.223291 4.337602 3.007385 3.290758 5.202326 5.375226 3.617869 5.141421 5.744068 4.951698 4.627096 4.248406 5.185103 5.850722 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:-.2195,-.9202,-.1814;.8843,-1.6007,-.7514;.1125,-.5774,1.1667;-.4404,.29,-.9051;-1.4288,-1.7094,-.2525;1.6227,.3666,1.4899;-2.6445,-1.0746,.195;-3.2655,2.2093,-.8536;.9259,3.2154,-.1102;2.7434,-1.2757,-.5809;-3.5103,-.5325,.4557;-3.6599,-.6265,1.4102;2.4141,.8779,1.2087;2.0406,1.5901,.559;-3.2915,.4575,.2509;2.9636,.2114,.635;1.3717,2.4489,-.4957;.6602,1.8557,-.7923;-2.7526,1.8131,-.1358;-1.8958,1.5751,-.5273;3.5551,-.8759,-.2221;4.0242,-.5075,-.9832;-1.3276,-2.5795,.155; 1.2101686 0.5759569 0.4558565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477761612 -784.018477762 1 7.814122803927e+02 -3.230917762456e+03 9.722609632174e+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. PT65.600S Wed Jun 28 12:56:23 2023 -24.66143 -24.65626 -24.65506 -19.19678 -19.19603 -19.15464 -19.15325 -19.15284 -19.13963 -6.87074 -1.21201 -1.17051 -1.16638 -1.10015 -1.09818 -1.04198 -1.04147 -1.03718 -1.02558 -0.59854 -0.59685 -0.58554 -0.58388 -0.58192 -0.55813 -0.55788 -0.55443 -0.53851 -0.51443 -0.51011 -0.45475 -0.44969 -0.43801 -0.43633 -0.42661 -0.41754 -0.41608 -0.41023 -0.40326 -0.39954 -0.38448 -0.37671 -0.35327 -0.35196 -0.34931 -0.33977 -0.01118 0.01261 0.01677 0.03243 0.05599 0.07055 0.08498 0.09119 0.10615 0.11470 0.12173 0.12951 0.13904 0.14021 0.14465 0.15491 0.15911 0.16024 0.16550 0.17464 0.17771 0.18041 0.18660 0.19647 0.19874 0.20790 0.21326 0.22529 0.22835 0.23395 0.24913 0.25263 0.25811 0.26491 0.27018 0.27144 0.28042 0.28440 0.29528 0.30027 0.30871 0.31678 0.32502 0.33519 0.34029 0.35554 0.36347 0.39059 0.39538 0.39825 0.42187 0.45035 0.47112 0.47622 0.48007 0.49328 0.49580 0.50005 0.51132 0.51622 0.52080 0.52263 0.53807 0.55013 0.55651 0.56842 0.57643 0.60780 0.62485 0.62879 0.65388 0.66685 0.67524 0.76398 0.88605 0.91950 0.92457 0.93004 0.94051 0.96081 0.96870 0.98028 0.99301 0.99563 1.02137 1.02583 1.02982 1.04366 1.05188 1.06809 1.08182 1.09503 1.09887 1.15230 1.18259 1.19590 1.21335 1.22734 1.23852 1.24643 1.28701 1.29383 1.31302 1.33905 1.34729 1.35246 1.36131 1.37029 1.38521 1.40208 1.40888 1.42161 1.43340 1.43649 1.45045 1.46205 1.47328 1.48375 1.48975 1.51537 1.56978 1.58286 1.58891 1.60141 1.61140 1.61774 1.64095 1.65422 1.68971 1.70898 1.73352 1.74154 1.79793 1.80953 1.82793 1.84074 1.92904 1.94757 1.98495 1.99227 1.99814 2.01095 2.02743 2.05666 2.08892 2.14711 2.17831 2.18843 2.20786 2.22438 2.25657 2.28735 2.34282 2.35217 2.38082 2.40686 2.43423 2.56332 2.59025 2.62301 2.63824 2.64331 2.67836 2.68858 2.70687 2.73800 2.75750 2.76804 2.80529 2.87479 3.09002 3.11125 3.11212 3.12039 3.13155 3.15303 3.16013 3.19476 3.21660 3.24972 3.25917 3.27891 3.28365 3.29209 3.31746 3.32050 3.45243 3.48138 3.50288 3.64728 3.67976 3.68839 3.76634 3.77347 3.79625 3.80562 3.81296 3.82431 3.83112 3.83549 3.85255 3.85572 3.87549 3.88729 3.89470 3.90230 3.90882 3.94473 3.95232 4.08228 4.20427 4.22215 4.35848 4.64660 4.65735 4.94754 4.95170 4.95857 5.01202 5.10336 5.16125 5.26384 5.33557 5.34833 5.38324 5.52286 5.58523 5.60095 5.61161 5.63464 5.65235 5.71327 5.76912 6.28956 6.32237 6.38494 6.42557 6.48517 6.51308 6.58114 6.60256 6.65588 14.53097 49.83385 49.84328 49.87496 49.87638 49.89708 49.93904 66.82104 66.83346 66.83882 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 1.118364 -0.496639 -0.466518 -0.517566 -0.796136 0.378902 0.573034 0.345301 0.341111 0.342139 -0.594232 0.368910 -0.568646 0.508656 0.526238 0.509328 -0.657583 0.353099 -0.653764 0.348648 -0.636312 0.334699 0.338968 1.00000 -4.8438 3.8589 1.4303 6.3560 -19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611 19.9061 -2.9173 -16.9888 1.8534 -9.7141 -6.3611 -54.1490 23.9107 4.7421 -29.1769 16.5254 -8.4378 -13.6724 0.3114 3.3790 30.9502 -1277.6391 -534.7371 -218.5478 -34.1491 -202.2423 25.3980 -25.7882 -35.6617 -10.0867 -384.6385 -232.9520 -164.1850 -54.1982 29.1657 -18.3920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184778 RMSD=9.854e-10 Dipole=2.2581961,1.0579629,0.1857819 Quadrupole=11.8511038,-13.4643352,1.6132314,0.8027098,-8.6363263,5.5371636 PG=C01 [X(B1F3H13O6)] 0 -0.1812528291 -0.8163456464 -0.6246373143 0 -1.4172321014 -1.4802316836 -0.4300175506 0 -0.4458574943 0.4619929211 -1.2086220158 0 0.4348857496 -0.6046948211 0.6452716656 0 0.7245807545 -1.5995584254 -1.4347696503 0 -1.5996914935 1.5862722541 -0.3833915176 0 2.0577371532 -1.0760081682 -1.6072617347 0 3.7119774659 0.1703079718 1.2174089908 0 0.0141442807 2.1290073882 2.491015266 0 -3.088488521 -0.8078601549 0.1579081402 0 3.0375734034 -0.6875536904 -1.6287433984 0 3.1108201523 -0.0705434819 -2.3745966931 0 -2.1805093031 1.8534532531 0.3635972403 0 -1.5774351198 1.768719277 1.1990371803 0 3.1461712423 -0.1564009658 -0.747880313 0 -2.8857036246 1.0958967893 0.4281845524 0 -0.6315557775 1.4267975653 2.332931082 0 -0.1280201951 0.6940974613 1.9382518161 0 3.0719852521 0.5357165723 0.5912703504 0 2.2006697507 0.2465296461 0.9093755048 0 -3.7498091503 -0.1366963639 0.4021548657 0 -4.0491471109 -0.3749740012 1.2902236793 0 0.3411215437 -1.8454042485 -2.2866916334 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF6 water 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 46 693.2378221126 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) -0.0224303762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416427 0.000000 1.430106 2.306953 0.000000 1.427267 2.313688 2.313105 0.000000 1.445777 2.368782 2.381399 2.323844 0.000000 2.800489 3.072281 1.810067 3.161960 4.081318 0.000000 2.458872 3.691167 2.965189 2.815970 1.442624 4.686404 0.000000 4.418581 5.634455 4.822686 3.415743 4.369327 5.725499 3.502653 0.000000 4.291920 4.858794 4.083853 3.325195 5.460651 3.340844 5.589657 4.374077 0.000000 3.010726 1.894951 3.234723 3.562719 4.207482 2.870782 5.447143 6.951668 4.867742 0.000000 3.374264 4.680873 3.692188 3.457165 2.493855 5.312759 1.054247 3.048168 5.834942 6.382416 0.000000 3.802147 5.125609 3.780615 4.070080 2.985850 5.375766 1.645827 3.649918 6.172650 6.737110 0.970754 0.000000 3.478715 3.510822 2.723427 3.600295 4.857670 0.983223 5.516227 6.187356 3.068932 2.819454 6.136328 6.260802 0.000000 3.457987 3.638017 2.963920 3.160567 4.856080 1.593067 5.402061 5.525680 2.081379 3.163225 5.943730 6.175231 1.033846 0.000000 3.394476 4.762165 3.673876 3.081056 2.901486 5.068824 1.664002 2.071047 5.052042 6.333706 1.034329 1.629364 5.800726 5.459765 0.000000 3.475508 3.086966 3.005631 3.737038 4.875472 1.597796 5.770426 6.708874 3.705632 1.933510 6.518961 6.721195 1.036997 1.660864 6.271754 0.000000 3.739208 4.086807 3.675314 2.848237 5.019313 2.888101 5.387156 4.657192 0.966963 3.970005 5.798953 6.197437 2.541568 1.515689 5.125343 2.969636 0.000000 2.975344 3.463881 3.171389 1.917165 4.167140 2.889952 4.525646 3.942024 1.544255 3.766945 4.965219 5.447515 2.834846 1.949886 4.319604 3.169631 0.972712 0.000000 3.726937 5.025948 3.952248 2.873630 3.764910 4.886532 2.908591 0.967038 3.936750 6.320161 2.534963 3.027446 5.420052 4.848380 1.509256 5.986189 4.188511 3.475554 0.000000 3.025963 4.226688 3.396534 1.977960 3.328948 4.231891 2.846577 1.544262 3.290319 5.445332 2.831072 3.422482 4.698383 4.083508 1.950083 5.179205 3.382461 2.584899 0.971602 0.000000 3.775026 2.817537 3.724128 4.217796 5.053160 2.865085 6.216724 7.512466 4.864576 0.973377 7.106093 7.401551 2.534736 2.997472 6.991246 1.505537 3.986968 4.020842 6.857462 5.984341 0.000000 4.338445 3.332837 4.464128 4.535999 5.631489 3.556305 6.795653 7.780597 4.921601 1.546737 7.670703 8.049144 3.052267 3.273087 7.481594 2.064019 4.001693 4.115591 7.213073 6.292180 0.966978 0.000000 2.023428 2.583098 2.665643 3.185053 0.966050 4.377866 2.000091 5.263505 6.223291 4.337602 3.007385 3.290758 5.202326 5.375226 3.617869 5.141421 5.744068 4.951698 4.627096 4.248406 5.185103 5.850722 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:-.2195,-.9202,-.1814;.8843,-1.6007,-.7514;.1125,-.5774,1.1667;-.4404,.29,-.9051;-1.4288,-1.7094,-.2525;1.6227,.3666,1.4899;-2.6445,-1.0746,.195;-3.2655,2.2093,-.8536;.9259,3.2154,-.1102;2.7434,-1.2757,-.5809;-3.5103,-.5325,.4557;-3.6599,-.6265,1.4102;2.4141,.8779,1.2087;2.0406,1.5901,.559;-3.2915,.4575,.2509;2.9636,.2114,.635;1.3717,2.4489,-.4957;.6602,1.8557,-.7923;-2.7526,1.8131,-.1358;-1.8958,1.5751,-.5273;3.5551,-.8759,-.2221;4.0242,-.5075,-.9832;-1.3276,-2.5795,.155; 1.2101686 0.5759569 0.4558565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018477761613 -784.018477762 1 7.814122803927e+02 -3.230917762456e+03 9.722609632174e+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. PT999.700S Wed Jun 28 12:58:45 2023 -24.66143 -24.65626 -24.65506 -19.19678 -19.19603 -19.15464 -19.15325 -19.15284 -19.13963 -6.87074 -1.21201 -1.17051 -1.16638 -1.10015 -1.09818 -1.04198 -1.04147 -1.03718 -1.02558 -0.59854 -0.59685 -0.58554 -0.58388 -0.58192 -0.55813 -0.55788 -0.55443 -0.53851 -0.51443 -0.51011 -0.45475 -0.44969 -0.43801 -0.43633 -0.42661 -0.41754 -0.41608 -0.41023 -0.40326 -0.39954 -0.38448 -0.37671 -0.35327 -0.35196 -0.34931 -0.33977 -0.01118 0.01261 0.01677 0.03243 0.05599 0.07055 0.08498 0.09119 0.10615 0.11470 0.12173 0.12951 0.13904 0.14021 0.14465 0.15491 0.15911 0.16024 0.16550 0.17464 0.17771 0.18041 0.18660 0.19647 0.19874 0.20790 0.21326 0.22529 0.22835 0.23395 0.24913 0.25263 0.25811 0.26491 0.27018 0.27144 0.28042 0.28440 0.29528 0.30027 0.30871 0.31678 0.32502 0.33519 0.34029 0.35554 0.36347 0.39059 0.39538 0.39825 0.42187 0.45035 0.47112 0.47622 0.48007 0.49328 0.49580 0.50005 0.51132 0.51622 0.52080 0.52263 0.53807 0.55013 0.55651 0.56842 0.57643 0.60780 0.62485 0.62879 0.65388 0.66685 0.67524 0.76398 0.88605 0.91950 0.92457 0.93004 0.94051 0.96081 0.96870 0.98028 0.99301 0.99563 1.02137 1.02583 1.02982 1.04366 1.05188 1.06809 1.08182 1.09503 1.09887 1.15230 1.18259 1.19590 1.21335 1.22734 1.23852 1.24643 1.28701 1.29383 1.31302 1.33905 1.34729 1.35246 1.36131 1.37029 1.38521 1.40208 1.40888 1.42161 1.43340 1.43649 1.45045 1.46205 1.47328 1.48375 1.48975 1.51537 1.56978 1.58286 1.58891 1.60141 1.61140 1.61774 1.64095 1.65422 1.68971 1.70898 1.73352 1.74154 1.79793 1.80953 1.82793 1.84074 1.92904 1.94757 1.98495 1.99227 1.99814 2.01095 2.02743 2.05666 2.08892 2.14711 2.17831 2.18843 2.20786 2.22438 2.25657 2.28735 2.34282 2.35217 2.38082 2.40686 2.43423 2.56332 2.59025 2.62301 2.63824 2.64331 2.67836 2.68858 2.70687 2.73800 2.75750 2.76804 2.80529 2.87479 3.09002 3.11125 3.11212 3.12039 3.13155 3.15303 3.16013 3.19476 3.21660 3.24972 3.25917 3.27891 3.28365 3.29209 3.31746 3.32050 3.45243 3.48138 3.50288 3.64728 3.67976 3.68839 3.76634 3.77347 3.79625 3.80562 3.81296 3.82431 3.83112 3.83549 3.85255 3.85572 3.87549 3.88729 3.89470 3.90230 3.90882 3.94473 3.95232 4.08228 4.20427 4.22215 4.35848 4.64660 4.65735 4.94754 4.95170 4.95857 5.01202 5.10336 5.16125 5.26384 5.33557 5.34833 5.38324 5.52286 5.58523 5.60095 5.61161 5.63464 5.65235 5.71327 5.76912 6.28956 6.32237 6.38494 6.42557 6.48517 6.51308 6.58114 6.60256 6.65588 14.53097 49.83385 49.84328 49.87496 49.87638 49.89708 49.93904 66.82104 66.83346 66.83882 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 1.118364 -0.496639 -0.466518 -0.517566 -0.796136 0.378902 0.573034 0.345301 0.341111 0.342139 -0.594232 0.368910 -0.568646 0.508656 0.526238 0.509328 -0.657583 0.353099 -0.653764 0.348648 -0.636312 0.334699 0.338968 1.00000 -4.8438 3.8589 1.4303 6.3560 -19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611 19.9061 -2.9173 -16.9888 1.8534 -9.7141 -6.3611 -54.1490 23.9107 4.7421 -29.1769 16.5254 -8.4378 -13.6724 0.3114 3.3790 30.9502 -1277.6391 -534.7371 -218.5478 -34.1491 -202.2423 25.3980 -25.7882 -35.6617 -10.0867 -384.6385 -232.9520 -164.1850 -54.1982 29.1657 -18.3920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184778 RMSD=9.854e-10 Dipole=2.2581961,1.0579629,0.1857819 Quadrupole=11.8511038,-13.4643352,1.6132314,0.8027098,-8.6363263,5.5371636 PG=C01 [X(B1F3H13O6)] 0 -0.1812528291 -0.8163456464 -0.6246373143 0 -1.4172321014 -1.4802316836 -0.4300175506 0 -0.4458574943 0.4619929211 -1.2086220158 0 0.4348857496 -0.6046948211 0.6452716656 0 0.7245807545 -1.5995584254 -1.4347696503 0 -1.5996914935 1.5862722541 -0.3833915176 0 2.0577371532 -1.0760081682 -1.6072617347 0 3.7119774659 0.1703079718 1.2174089908 0 0.0141442807 2.1290073882 2.491015266 0 -3.088488521 -0.8078601549 0.1579081402 0 3.0375734034 -0.6875536904 -1.6287433984 0 3.1108201523 -0.0705434819 -2.3745966931 0 -2.1805093031 1.8534532531 0.3635972403 0 -1.5774351198 1.768719277 1.1990371803 0 3.1461712423 -0.1564009658 -0.747880313 0 -2.8857036246 1.0958967893 0.4281845524 0 -0.6315557775 1.4267975653 2.332931082 0 -0.1280201951 0.6940974613 1.9382518161 0 3.0719852521 0.5357165723 0.5912703504 0 2.2006697507 0.2465296461 0.9093755048 0 -3.7498091503 -0.1366963639 0.4021548657 0 -4.0491471109 -0.3749740012 1.2902236793 0 0.3411215437 -1.8454042485 -2.2866916334 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 scrf=(smd,Solvent=Water) 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:-.1813,-.8163,-.6246;-1.4172,-1.4802,-.43;-.4459,.462,-1.2086;.4349,-.6047,.6453;.7246,-1.5996,-1.4348;-1.5997,1.5863,-.3834;2.0577,-1.076,-1.6073;3.712,.1703,1.2174;.0141,2.129,2.491;-3.0885,-.8079,.1579;3.0376,-.6876,-1.6287;3.1108,-.0705,-2.3746;-2.1805,1.8535,.3636;-1.5774,1.7687,1.199;3.1462,-.1564,-.7479;-2.8857,1.0959,.4282;-.6316,1.4268,2.3329;-.128,.6941,1.9383;3.072,.5357,.5913;2.2007,.2465,.9094;-3.7498,-.1367,.4022;-4.0491,-.375,1.2902;.3411,-1.8454,-2.2867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF6 water 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 46 693.2378221126 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) -0.0224303762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416427 0.000000 1.430106 2.306953 0.000000 1.427267 2.313688 2.313105 0.000000 1.445777 2.368782 2.381399 2.323844 0.000000 2.800489 3.072281 1.810067 3.161960 4.081318 0.000000 2.458872 3.691167 2.965189 2.815970 1.442624 4.686404 0.000000 4.418581 5.634455 4.822686 3.415743 4.369327 5.725499 3.502653 0.000000 4.291920 4.858794 4.083853 3.325195 5.460651 3.340844 5.589657 4.374077 0.000000 3.010726 1.894951 3.234723 3.562719 4.207482 2.870782 5.447143 6.951668 4.867742 0.000000 3.374264 4.680873 3.692188 3.457165 2.493855 5.312759 1.054247 3.048168 5.834942 6.382416 0.000000 3.802147 5.125609 3.780615 4.070080 2.985850 5.375766 1.645827 3.649918 6.172650 6.737110 0.970754 0.000000 3.478715 3.510822 2.723427 3.600295 4.857670 0.983223 5.516227 6.187356 3.068932 2.819454 6.136328 6.260802 0.000000 3.457987 3.638017 2.963920 3.160567 4.856080 1.593067 5.402061 5.525680 2.081379 3.163225 5.943730 6.175231 1.033846 0.000000 3.394476 4.762165 3.673876 3.081056 2.901486 5.068824 1.664002 2.071047 5.052042 6.333706 1.034329 1.629364 5.800726 5.459765 0.000000 3.475508 3.086966 3.005631 3.737038 4.875472 1.597796 5.770426 6.708874 3.705632 1.933510 6.518961 6.721195 1.036997 1.660864 6.271754 0.000000 3.739208 4.086807 3.675314 2.848237 5.019313 2.888101 5.387156 4.657192 0.966963 3.970005 5.798953 6.197437 2.541568 1.515689 5.125343 2.969636 0.000000 2.975344 3.463881 3.171389 1.917165 4.167140 2.889952 4.525646 3.942024 1.544255 3.766945 4.965219 5.447515 2.834846 1.949886 4.319604 3.169631 0.972712 0.000000 3.726937 5.025948 3.952248 2.873630 3.764910 4.886532 2.908591 0.967038 3.936750 6.320161 2.534963 3.027446 5.420052 4.848380 1.509256 5.986189 4.188511 3.475554 0.000000 3.025963 4.226688 3.396534 1.977960 3.328948 4.231891 2.846577 1.544262 3.290319 5.445332 2.831072 3.422482 4.698383 4.083508 1.950083 5.179205 3.382461 2.584899 0.971602 0.000000 3.775026 2.817537 3.724128 4.217796 5.053160 2.865085 6.216724 7.512466 4.864576 0.973377 7.106093 7.401551 2.534736 2.997472 6.991246 1.505537 3.986968 4.020842 6.857462 5.984341 0.000000 4.338445 3.332837 4.464128 4.535999 5.631489 3.556305 6.795653 7.780597 4.921601 1.546737 7.670703 8.049144 3.052267 3.273087 7.481594 2.064019 4.001693 4.115591 7.213073 6.292180 0.966978 0.000000 2.023428 2.583098 2.665643 3.185053 0.966050 4.377866 2.000091 5.263505 6.223291 4.337602 3.007385 3.290758 5.202326 5.375226 3.617869 5.141421 5.744068 4.951698 4.627096 4.248406 5.185103 5.850722 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:-.2195,-.9202,-.1814;.8843,-1.6007,-.7514;.1125,-.5774,1.1667;-.4404,.29,-.9051;-1.4288,-1.7094,-.2525;1.6227,.3666,1.4899;-2.6445,-1.0746,.195;-3.2655,2.2093,-.8536;.9259,3.2154,-.1102;2.7434,-1.2757,-.5809;-3.5103,-.5325,.4557;-3.6599,-.6265,1.4102;2.4141,.8779,1.2087;2.0406,1.5901,.559;-3.2915,.4575,.2509;2.9636,.2114,.635;1.3717,2.4489,-.4957;.6602,1.8557,-.7923;-2.7526,1.8131,-.1358;-1.8958,1.5751,-.5273;3.5551,-.8759,-.2221;4.0242,-.5075,-.9832;-1.3276,-2.5795,.155; 1.2101686 0.5759569 0.4558565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.19D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023363097411 -784.056797651015 -0.033434553604 -784.056944405587 -0.000146754572 -784.057089981624 -0.000145576037 -784.057097412057 -0.000007430433 -784.057098195985 -0.000000783928 -784.057098216304 -0.000000020319 -784.057098224005 -0.000000007701 -784.057098224028 -0.000000000024 -784.057098224 9 7.812972493674e+02 -3.231159225298e+03 9.725788366223e+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. PT1119.200S Wed Jun 28 13:01:06 2023 -24.65963 -24.65429 -24.65323 -19.19623 -19.19539 -19.15440 -19.15297 -19.15253 -19.13789 -6.86062 -1.20834 -1.16762 -1.16345 -1.09890 -1.09705 -1.04078 -1.04028 -1.03592 -1.02305 -0.59575 -0.59536 -0.58436 -0.58256 -0.58026 -0.55678 -0.55637 -0.55295 -0.53557 -0.51150 -0.50723 -0.45404 -0.44899 -0.43753 -0.43543 -0.42546 -0.41732 -0.41578 -0.41011 -0.40251 -0.39895 -0.38374 -0.37563 -0.35347 -0.35216 -0.34942 -0.33924 -0.01199 0.01224 0.01596 0.03162 0.05433 0.06883 0.08230 0.08949 0.10353 0.11077 0.11950 0.12675 0.13665 0.13801 0.14042 0.15183 0.15653 0.15771 0.16350 0.17160 0.17420 0.17582 0.18003 0.19101 0.19238 0.20262 0.20824 0.21951 0.22471 0.22891 0.24009 0.24576 0.24808 0.25292 0.26315 0.26585 0.27064 0.27844 0.28409 0.29299 0.29721 0.30595 0.31661 0.32705 0.33067 0.34175 0.35453 0.35895 0.38184 0.39073 0.39424 0.40547 0.42394 0.43018 0.44477 0.45884 0.47206 0.47483 0.47849 0.48024 0.49037 0.50390 0.50719 0.51058 0.51811 0.52314 0.53016 0.54997 0.55593 0.56826 0.57266 0.58659 0.59952 0.62172 0.62572 0.63581 0.64684 0.64808 0.65806 0.67046 0.68757 0.69166 0.71615 0.72823 0.74005 0.75390 0.77601 0.77788 0.78525 0.79905 0.80639 0.81912 0.82540 0.83074 0.83701 0.85177 0.86962 0.88860 0.89738 0.91652 0.91884 0.92604 0.93017 0.94134 0.94956 0.95886 0.97669 0.98329 0.99674 1.00536 1.02724 1.03137 1.03480 1.04054 1.04721 1.05673 1.07353 1.08401 1.09208 1.10000 1.10854 1.11394 1.13361 1.13696 1.14986 1.15230 1.16056 1.17393 1.18495 1.19502 1.20522 1.22327 1.23627 1.24105 1.24781 1.25706 1.26660 1.27795 1.28907 1.30765 1.31650 1.32134 1.33411 1.34431 1.35739 1.36322 1.37147 1.38030 1.39331 1.39775 1.41361 1.41875 1.42870 1.44014 1.45394 1.47019 1.48985 1.49606 1.51379 1.51556 1.53197 1.54744 1.54856 1.56178 1.56975 1.57965 1.59539 1.60597 1.61626 1.62958 1.65092 1.65693 1.66399 1.68097 1.69024 1.71176 1.73355 1.74221 1.76271 1.79028 1.79862 1.81959 1.82881 1.83923 1.84940 1.89263 1.91776 1.95332 1.97315 1.97555 1.98949 2.01386 2.04551 2.11633 2.15502 2.22410 2.24237 2.25686 2.26439 2.27979 2.28727 2.30537 2.32482 2.35262 2.49370 2.56314 2.57113 2.66244 2.69765 2.72192 2.73051 2.73835 2.74675 2.75015 2.76434 2.77167 2.80356 2.82326 2.84591 2.89179 2.92308 2.93718 2.98729 3.02526 3.04827 3.11994 3.12295 3.13195 3.14454 3.16829 3.18832 3.21131 3.27550 3.27731 3.29396 3.31519 3.32986 3.33975 3.35397 3.36340 3.38643 3.39944 3.40800 3.41515 3.42239 3.43185 3.46387 3.46800 3.47639 3.49116 3.51738 3.53252 3.54382 3.55785 3.60098 3.69458 3.71125 3.72785 3.74708 3.78436 3.84198 3.89790 3.90195 3.99624 4.00827 4.01526 4.03945 4.07204 4.08465 4.10182 4.11481 4.12703 4.14713 4.15726 4.16409 4.22322 4.26290 4.28206 4.29285 4.30736 4.32134 4.35953 4.36684 4.53666 4.57773 4.59143 4.60791 4.63732 4.65387 4.66535 4.67808 4.70770 4.73084 4.74195 4.75599 4.76335 4.77799 4.78655 4.81027 4.82056 4.83839 4.84722 4.88046 4.89577 4.92405 4.93792 4.96113 4.97419 4.98127 5.02481 5.03602 5.05144 5.06866 5.08239 5.08733 5.09293 5.10959 5.12269 5.14115 5.15199 5.15487 5.16980 5.20165 5.21029 5.22453 5.25742 5.27384 5.27953 5.28258 5.28542 5.30005 5.31217 5.33891 5.38574 5.38773 5.40594 5.41661 5.41928 5.43100 5.44821 5.47906 5.49874 5.52418 5.56518 5.57268 5.58480 5.59957 5.60692 5.61612 5.62943 5.63391 5.68660 5.71684 5.73404 5.73681 5.73796 5.77562 5.83687 5.85127 5.90524 5.92544 5.95571 6.16000 6.41373 6.44452 6.46636 6.54118 6.55718 6.58749 6.63904 6.64595 6.65133 6.65845 6.66840 6.69357 6.69694 6.70550 6.72540 6.74056 6.77064 6.78123 6.80404 6.85458 6.86450 6.92254 6.94530 6.97664 6.98082 6.99013 7.01195 7.01941 7.05467 7.06811 7.08334 7.10788 7.12771 7.15179 7.20971 7.31848 7.34940 7.37205 7.43838 7.46743 7.67454 8.03863 8.06032 14.35303 14.36402 14.37015 14.38444 14.38559 14.38714 14.39069 14.39615 14.39710 14.40292 14.41940 14.42850 14.44063 14.44819 14.45335 14.46145 14.47446 14.53938 14.65648 14.65761 14.66515 14.67534 14.81267 14.82868 14.90782 14.93974 14.96879 15.04560 15.04814 15.05215 16.00982 19.33861 19.34408 19.34670 19.37441 19.39349 19.40178 19.40700 19.41872 19.50294 19.52143 19.55128 19.58222 19.59065 19.62676 19.63528 49.95082 49.96032 50.00558 50.02836 50.04225 50.15944 66.97849 67.05680 67.06587 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 1.404289 -0.511476 -0.486186 -0.541029 -1.078211 0.374611 0.718551 0.307035 0.305627 0.413977 -0.687656 0.309362 -0.674687 0.620447 0.644723 0.627252 -0.741604 0.421854 -0.728813 0.413479 -0.719553 0.296692 0.311317 1.00000 -4.7274 3.8708 1.5061 6.2928 -18.2317 -42.0342 -56.0869 1.9685 -9.3901 -6.1757 20.5526 -3.2499 -17.3026 1.9685 -9.3901 -6.1757 -52.9423 24.3281 5.0932 -28.2246 16.6987 -6.9263 -13.1680 0.5039 3.5828 29.8954 -1248.8206 -532.8289 -217.3098 -33.9522 -196.0130 25.8290 -24.8551 -34.4902 -9.6787 -378.8066 -231.4174 -163.3421 -53.5432 28.2152 -17.0577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF6water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0570982 RMSD=7.235e-09 Dipole=2.2149254,1.0913087,0.1807553 Quadrupole=12.2250184,-13.4638392,1.2388207,0.4867587,-8.7443936,5.6157261 PG=C01 [X(B1F3H13O6)] 0 -0.1812528291 -0.8163456464 -0.6246373143 0 -1.4172321014 -1.4802316836 -0.4300175506 0 -0.4458574943 0.4619929211 -1.2086220158 0 0.4348857496 -0.6046948211 0.6452716656 0 0.7245807545 -1.5995584254 -1.4347696503 0 -1.5996914935 1.5862722541 -0.3833915176 0 2.0577371532 -1.0760081682 -1.6072617347 0 3.7119774659 0.1703079718 1.2174089908 0 0.0141442807 2.1290073882 2.491015266 0 -3.088488521 -0.8078601549 0.1579081402 0 3.0375734034 -0.6875536904 -1.6287433984 0 3.1108201523 -0.0705434819 -2.3745966931 0 -2.1805093031 1.8534532531 0.3635972403 0 -1.5774351198 1.768719277 1.1990371803 0 3.1461712423 -0.1564009658 -0.747880313 0 -2.8857036246 1.0958967893 0.4281845524 0 -0.6315557775 1.4267975653 2.332931082 0 -0.1280201951 0.6940974613 1.9382518161 0 3.0719852521 0.5357165723 0.5912703504 0 2.2006697507 0.2465296461 0.9093755048 0 -3.7498091503 -0.1366963639 0.4021548657 0 -4.0491471109 -0.3749740012 1.2902236793 0 0.3411215437 -1.8454042485 -2.2866916334