Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF102 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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6707,3.5797,1.831;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9173,1.3892,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141342/Gau-12229.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141342/" 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/ CONF102 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 1.4027 1.4289 1.3858 1.4561 1.6873 1.376 0.964 0.9865 1.0692 0.9651 0.965 0.9672 0.9692 1.0372 1.0393 1.0398 1.4699 1.4781 1.4771 0.965 0.965 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 107.6056 109.4301 111.1153 109.3224 110.1265 109.2097 114.9044 125.7023 115.0246 113.1851 107.7475 110.2336 107.7591 107.6581 105.7715 108.9255 108.6458 104.6322 108.3695 108.7277 104.8224 108.477 102.668 104.7995 108.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 2 1 10 8 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8033 179.7832 180.4483 175.8428 176.2157 178.6849 179.2551 179.8749 180.237 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 57.5754 -61.182 178.8285 -128.358 81.1219 112.5087 -38.0114 -7.5489 -158.0689 89.1293 -24.552 -24.2289 93.3527 127.3131 -115.1054 31.2109 144.6206 148.6812 -97.9092 -145.9597 100.803 -31.7175 -144.9548 1.9983 -108.0144 -112.5574 137.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.9906720793 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.29D-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) 0.00114 0.00147 0.00213 0.00326 0.00358 0.00841 0.01437 0.01910 0.02461 0.02532 0.02736 0.02829 0.03085 0.03394 0.03492 0.03967 0.04262 0.04661 0.04988 0.05131 0.05544 0.06143 0.06237 0.06633 0.07237 0.07771 0.08276 0.10490 0.11140 0.11689 0.12410 0.12742 0.13081 0.14575 0.15119 0.15455 0.15739 0.15835 0.16059 0.16180 0.16605 0.17655 0.20174 0.22277 0.27211 0.33299 0.35029 0.38155 0.40780 0.41091 0.43006 0.45454 0.49088 0.50688 0.53857 0.54424 0.54439 0.54465 0.54668 0.54847 0.55137 0.63918 1.65577 -8.87969269e-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 2.68831 2.72579 2.64509 2.74103 3.24696 2.66307 1.82545 1.86316 2.01257 1.82805 1.82780 1.84103 1.83358 1.94465 1.94225 1.95671 2.87960 2.86742 2.84423 1.82772 1.82786 1.82690 1.87331 1.91969 1.93920 1.89250 1.93578 1.90274 2.01827 2.04210 1.96842 1.93056 1.89558 1.92144 1.89274 1.89975 1.83847 1.91633 1.93428 1.83756 1.93343 1.93479 1.83910 1.93533 1.77256 1.84550 1.95256 2.87739 3.12225 3.15462 3.15955 3.00469 3.16716 3.11710 3.11018 3.13773 3.14593 1.13265 -0.94051 -3.02923 -3.07108 0.94342 1.12994 -1.13875 -0.95265 3.06185 1.47884 -0.52253 -0.41693 1.65659 1.87796 -2.33169 0.02688 2.06378 2.10383 -2.14246 -2.25698 1.99166 -0.24560 -2.28015 -0.07316 -2.01713 -2.08431 2.25490 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00015 -0.00037 0.00001 0.00001 0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00001 -0.00002 0.00000 0.00023 0.00008 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00015 0.00003 -0.00022 -0.00002 0.00008 -0.00003 -0.00001 -0.00010 -0.00001 0.00004 -0.00001 -0.00002 -0.00008 -0.00001 0.00003 0.00003 0.00001 0.00010 0.00019 0.00015 -0.00003 0.00002 -0.00007 0.00009 0.00001 0.00008 0.00010 0.00005 -0.00012 -0.00012 -0.00015 -0.00034 -0.00019 -0.00035 -0.00020 -0.00035 -0.00020 0.00019 0.00019 0.00008 0.00011 0.00000 0.00002 0.00006 0.00004 0.00004 0.00002 0.00041 0.00041 0.00026 0.00027 -0.00015 -0.00019 -0.00008 -0.00012 0.00002 -0.00009 -0.00004 0.00001 -0.00040 -0.00019 0.00001 0.00003 0.00009 -0.00001 -0.00001 -0.00002 0.00002 -0.00008 -0.00010 -0.00006 0.00035 0.00035 0.00025 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00003 0.00009 0.00013 -0.00005 -0.00016 -0.00007 -0.00016 -0.00013 -0.00001 -0.00004 -0.00006 0.00011 -0.00003 0.00013 -0.00002 -0.00002 0.00011 0.00004 0.00002 0.00021 0.00014 -0.00005 -0.00018 0.00005 -0.00008 -0.00008 -0.00008 -0.00004 0.00010 0.00003 -0.00012 -0.00010 -0.00015 0.00018 0.00034 0.00019 0.00035 0.00015 0.00031 0.00001 0.00008 0.00006 -0.00023 -0.00003 -0.00031 -0.00049 -0.00042 -0.00075 -0.00069 -0.00000 -0.00016 -0.00015 -0.00031 -0.00017 -0.00027 -0.00010 -0.00020 0.00003 -0.00012 -0.00005 -0.00000 -0.00055 -0.00057 0.00001 0.00004 0.00024 -0.00001 -0.00002 -0.00001 0.00001 -0.00016 -0.00012 -0.00009 0.00035 0.00059 0.00033 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00007 -0.00000 0.00003 0.00004 0.00010 0.00028 -0.00001 -0.00038 -0.00009 -0.00007 -0.00016 -0.00001 -0.00014 -0.00007 0.00015 -0.00004 0.00011 -0.00009 -0.00002 0.00014 0.00007 0.00003 0.00031 0.00033 0.00010 -0.00021 0.00006 -0.00015 0.00001 -0.00006 0.00004 0.00020 0.00008 -0.00024 -0.00023 -0.00030 -0.00016 0.00015 -0.00015 0.00015 -0.00019 0.00011 0.00020 0.00027 0.00014 -0.00012 -0.00003 -0.00029 -0.00043 -0.00038 -0.00071 -0.00066 0.00040 0.00024 0.00011 -0.00004 -0.00032 -0.00047 -0.00018 -0.00033 2.68833 2.72566 2.64504 2.74103 3.24640 2.66250 1.82547 1.86321 2.01280 1.82804 1.82778 1.84102 1.83359 1.94450 1.94213 1.95662 2.87995 2.86801 2.84456 1.82770 1.82784 1.82688 1.87333 1.91967 1.93913 1.89250 1.93580 1.90279 2.01837 2.04238 1.96841 1.93018 1.89549 1.92136 1.89258 1.89974 1.83832 1.91626 1.93444 1.83752 1.93354 1.93470 1.83908 1.93547 1.77263 1.84553 1.95288 2.87772 3.12235 3.15442 3.15962 3.00453 3.16718 3.11703 3.11022 3.13793 3.14601 1.13241 -0.94074 -3.02953 -3.07124 0.94357 1.12979 -1.13860 -0.95284 3.06196 1.47905 -0.52226 -0.41679 1.65647 1.87794 -2.33198 0.02645 2.06340 2.10311 -2.14312 -2.25657 1.99190 -0.24548 -2.28019 -0.07348 -2.01760 -2.08449 2.25457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000011 0.001133 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.426441e-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 1.4226 1.4424 1.3997 1.4505 1.7182 1.4092 0.966 0.9859 1.065 0.9674 0.9672 0.9742 0.9703 1.0291 1.0278 1.0354 1.5238 1.5174 1.5051 0.9672 0.9673 0.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 107.333 109.9901 111.1082 108.4325 110.9118 109.0192 115.6384 117.0039 112.7823 110.613 108.609 110.0903 108.446 108.8478 105.3364 109.7974 110.8262 105.2845 110.7775 110.8553 105.3727 110.8862 101.5602 105.7396 111.8737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 2 1 10 8 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8917 180.7467 181.0291 172.1558 181.4651 178.5965 178.2004 179.7787 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 64.8962 -53.8875 -173.5624 -175.9598 54.0538 64.7408 -65.2456 -54.5826 175.4311 84.7315 -29.9385 -23.8886 94.9158 107.5994 -133.5962 1.5401 118.2457 120.5404 -122.7539 -129.3152 114.1136 -14.0716 -130.6428 -4.1917 -115.5731 -119.4224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190995174 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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6706,3.5797,1.8309;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9172,1.3891,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; 0.000000 1.402742 0.000000 1.428852 2.285118 0.000000 1.385768 2.276253 2.296151 0.000000 1.456115 2.357881 2.365103 2.316996 0.000000 2.630456 2.916851 1.687345 2.978618 3.920125 0.000000 2.520343 3.523888 3.429714 2.726441 1.375993 4.941811 0.000000 4.910160 5.151136 6.216302 4.872558 3.985895 7.512389 3.242871 0.000000 5.351215 5.677959 4.894231 4.676271 6.673474 3.585176 7.219292 9.442331 0.000000 3.078088 2.135800 3.478189 3.209599 4.369471 2.927279 5.384727 6.731321 4.622060 0.000000 3.509463 4.514874 4.390746 3.430699 2.444911 5.852583 1.069182 2.970563 7.810637 6.277233 0.000000 3.653283 4.784965 4.436019 3.245869 2.904445 5.748060 1.647461 3.588292 7.303729 6.330951 0.969155 0.000000 3.446540 3.505990 2.663772 3.588058 4.815103 0.986498 5.813012 8.231558 2.966608 2.861354 6.698327 6.538238 0.000000 3.867287 4.152531 3.143756 3.659736 5.221110 1.635649 6.031207 8.495409 1.999744 3.444435 6.808087 6.500797 1.039310 0.000000 3.979539 4.748032 5.071025 3.816288 2.959953 6.466066 1.727977 2.008036 8.317581 6.445535 1.037168 1.621163 7.261168 7.392265 0.000000 3.405020 3.105435 3.019116 3.493016 4.840671 1.616181 5.868773 7.937181 3.209130 1.934926 6.767966 6.658800 1.039827 1.691872 7.195878 0.000000 4.789486 5.283870 4.175881 4.216277 6.050811 2.956375 6.602787 9.056492 0.965021 4.561784 7.210746 6.717309 2.509178 1.469922 7.805719 3.016953 0.000000 5.474670 6.016952 4.667065 5.016150 6.682183 3.418867 7.245826 9.857440 1.527404 5.349316 7.849403 7.345113 2.956976 1.996477 8.516355 3.637324 0.964992 0.000000 4.964800 5.426133 6.220053 4.726624 4.061249 7.511029 3.057873 0.965131 9.203162 6.961577 2.515218 2.958583 8.232756 8.385726 1.478070 8.010298 8.803897 9.588121 0.000000 5.801404 6.315608 6.994811 5.598389 4.780308 8.352645 3.678048 1.529449 10.054820 7.911365 2.963228 3.408728 9.105371 9.245937 2.004990 8.924875 9.628212 10.385023 0.964994 0.000000 3.765668 2.994819 3.889718 3.780274 5.144543 2.906262 6.152362 7.638181 4.051056 0.967206 7.032882 7.001276 2.515319 3.026893 7.257659 1.477103 4.115300 4.853354 7.818895 8.771152 0.000000 4.386525 3.433534 4.421336 4.607793 5.701224 3.412985 6.810280 8.213599 4.731373 1.530809 7.739744 7.785576 2.973862 3.635125 7.952558 2.001901 4.814005 5.453312 8.479553 9.427184 0.964933 0.000000 2.058436 2.781331 2.502980 3.158793 0.964014 4.145169 1.966509 4.501228 7.211546 4.856727 2.955546 3.523446 5.089384 5.597821 3.537870 5.205836 6.525869 7.066196 4.654636 5.269986 5.606748 6.051493 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:-.272,-.3105,.553;.0861,-1.643,.3003;.6851,.2285,1.4667;-.2325,.4098,-.6303;-1.6101,-.2256,1.121;2.2866,.1618,.9397;-2.6299,.5736,.6578;-4.8572,-1.0713,-1.0303;4.0884,1.89,-1.6333;1.8001,-2.0591,-.9043;-3.4432,1.1727,.3073;-3.0694,1.9217,-.181;3.1561,.0397,.4899;3.3494,.8994,-.0612;-4.0322,.6285,-.3504;3.0264,-.7581,-.1643;3.6137,2.126,-.827;4.2362,2.6682,-.3274;-4.8811,-.1406,-1.2845;-5.7991,.1273,-1.1547;2.7371,-1.8874,-1.0713;3.1942,-2.6689,-.7373;-1.6626,-.3971,2.0682; 1.3118724 0.3544937 0.3331348 -24.65582 -24.64514 -24.64462 -19.18710 -19.18494 -19.15973 -19.15941 -19.15652 -19.13523 -6.85889 -1.20882 -1.16531 -1.15939 -1.09073 -1.09025 -1.04958 -1.04699 -1.04181 -1.02101 -0.59717 -0.58613 -0.58505 -0.58299 -0.57774 -0.55837 -0.55820 -0.55756 -0.53833 -0.51073 -0.50461 -0.46025 -0.45206 -0.43267 -0.42906 -0.42224 -0.41790 -0.40644 -0.39925 -0.39746 -0.39105 -0.37494 -0.37094 -0.36023 -0.35697 -0.35087 -0.33497 -0.00784 0.00750 0.02418 0.02617 0.04774 0.06080 0.07634 0.09211 0.10581 0.10888 0.11890 0.12327 0.12657 0.13867 0.14237 0.15111 0.15340 0.15985 0.16218 0.16553 0.17418 0.17960 0.18179 0.19381 0.19625 0.20304 0.20665 0.21933 0.22056 0.22185 0.23479 0.24199 0.25173 0.26510 0.26924 0.27275 0.27870 0.28314 0.29070 0.29672 0.30103 0.31501 0.31893 0.32794 0.33645 0.34007 0.35302 0.35702 0.36480 0.36760 0.40619 0.42852 0.43521 0.44665 0.46948 0.47162 0.47954 0.49186 0.50111 0.50497 0.51165 0.51340 0.51653 0.53208 0.53522 0.56245 0.57695 0.59259 0.59907 0.61084 0.62742 0.65018 0.66354 0.74788 0.87643 0.90693 0.91458 0.93199 0.93458 0.94341 0.95067 0.95895 0.97692 0.98590 1.00309 1.00777 1.02533 1.03389 1.03702 1.04381 1.07803 1.08402 1.09945 1.16194 1.17578 1.17949 1.20941 1.23964 1.24975 1.26056 1.27798 1.29706 1.29862 1.30866 1.32658 1.34418 1.35263 1.36127 1.38070 1.39977 1.40724 1.42402 1.43226 1.44100 1.44608 1.45193 1.45548 1.47476 1.47707 1.48854 1.49716 1.53508 1.58765 1.60567 1.61321 1.62238 1.64433 1.65145 1.67523 1.69397 1.73272 1.73503 1.81927 1.84843 1.85810 1.86341 1.92106 1.95643 1.96079 1.96740 1.98221 1.99991 2.02009 2.02380 2.03231 2.06605 2.08374 2.12134 2.16105 2.21538 2.23047 2.26139 2.28932 2.32137 2.35838 2.39837 2.45722 2.52819 2.55681 2.56231 2.59833 2.60461 2.62262 2.65456 2.68077 2.75565 2.76330 2.78146 2.80902 2.81890 3.08788 3.09844 3.11156 3.12392 3.13596 3.14469 3.17622 3.19642 3.24692 3.26282 3.27524 3.28101 3.28522 3.28774 3.29534 3.31596 3.45768 3.48903 3.53337 3.63767 3.69625 3.70754 3.76879 3.79201 3.79708 3.81526 3.82495 3.82696 3.83292 3.84566 3.84838 3.86617 3.87046 3.88463 3.89032 3.90224 3.92412 3.96449 3.98658 4.10060 4.23685 4.25226 4.38518 4.64193 4.65148 4.94128 4.95175 4.96146 5.00869 5.05528 5.12479 5.26466 5.34162 5.35651 5.38073 5.52970 5.57767 5.57961 5.58882 5.67767 5.71083 5.79549 5.88317 6.27940 6.30196 6.37405 6.39773 6.42999 6.46422 6.54083 6.57033 6.60421 14.55589 49.83380 49.83594 49.86500 49.88166 49.89580 49.91886 66.82673 66.83310 66.83884 1-A. -1.5638 1.9038 -0.9435 2.6381 55.1041 -38.5518 -58.4443 6.4255 -4.3445 -2.1470 69.0681 -24.5878 -44.4803 6.4255 -4.3445 -2.1470 -135.7953 2.6647 13.9689 47.5311 50.6122 -75.5499 3.1511 3.7053 -13.1847 -6.8618 -15.8572 -382.7310 -329.5654 366.7440 80.5239 -14.7715 16.0624 -68.5182 -32.2895 -155.8932 -486.3353 -143.1764 -63.3617 -1.4980 47.2425 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; 0.000000 1.422591 0.000000 1.442423 2.308033 0.000000 1.399719 2.311799 2.305766 0.000000 1.450490 2.369369 2.382868 2.320864 0.000000 2.679105 3.044551 1.718215 2.940574 3.964362 0.000000 2.438464 3.665535 2.955550 2.808295 1.409238 4.516988 0.000000 4.733362 5.707815 5.691928 4.142736 4.005444 6.843549 3.273914 0.000000 5.385758 5.736755 5.000811 4.609748 6.685049 3.621164 6.933009 7.961048 0.000000 2.842560 1.880915 3.227390 3.072631 4.126587 2.862359 5.268636 6.974588 4.732389 0.000000 3.398618 4.694273 3.718661 3.532407 2.473972 5.178250 1.065005 3.033809 7.319434 6.214973 0.000000 3.519639 4.912544 3.519825 3.538761 2.944454 4.798533 1.653846 3.572583 6.775419 6.248327 0.970290 0.000000 3.474625 3.588738 2.682131 3.549522 4.841791 0.985944 5.443600 7.568213 3.042409 2.845923 6.100720 5.699638 0.000000 3.947220 4.257137 3.239794 3.670763 5.295282 1.638041 5.710983 7.518344 2.074990 3.471873 6.245178 5.747655 1.027793 0.000000 3.870611 5.119188 4.423129 3.692790 2.979377 5.774101 1.716432 2.069625 7.517303 6.574316 1.029066 1.622438 6.638083 6.684728 0.000000 3.377133 3.124973 2.969752 3.432338 4.811949 1.607561 5.621146 7.569468 3.284669 1.949909 6.391357 6.126131 1.035444 1.688016 6.856505 0.000000 4.975114 5.473094 4.386212 4.336039 6.229231 3.012882 6.395998 7.712090 0.967229 4.694492 6.742565 6.132649 2.551276 1.523817 7.034705 3.076924 0.000000 5.758809 6.258538 5.001386 5.222495 6.991202 3.552556 7.106785 8.536263 1.537594 5.448884 7.400034 6.717999 3.024848 2.074394 7.745422 3.674071 0.967186 0.000000 4.907210 6.038175 5.660511 4.404577 4.113469 6.858963 3.087314 0.967361 8.062504 7.361497 2.546338 2.997481 7.634503 7.562513 1.517374 7.763312 7.716391 8.474819 0.000000 5.660734 6.750949 6.415691 5.282688 4.701222 7.707967 3.647689 1.538663 9.024175 8.174565 3.024655 3.572096 8.515855 8.481189 2.069910 8.645714 8.661389 9.405087 0.967262 0.000000 3.587089 2.809436 3.726663 3.624853 4.957591 2.885907 6.001484 7.639824 4.157793 0.974232 6.890028 6.816113 2.534792 3.060431 7.244872 1.505100 4.224810 4.915729 8.006846 8.862701 0.000000 4.280684 3.311594 4.335221 4.504758 5.588800 3.480689 6.718340 8.490074 4.837841 1.547490 7.646304 7.596467 3.054318 3.692008 8.054377 2.069818 4.913618 5.497101 8.864514 9.695677 0.966756 0.000000 2.030319 2.574442 2.660172 3.177355 0.965988 4.308317 1.969160 4.743096 7.355499 4.422725 2.954614 3.464002 5.199462 5.788473 3.595657 5.169057 6.856828 7.565229 4.805204 5.270259 5.291142 5.789349 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:-.2779,-.9121,.118;.492,-2.0292,-.3099;.3605,-.3757,1.2951;-.2796,.0759,-.8736;-1.6466,-1.299,.4022;1.9301,.2808,1.0557;-2.5429,-.2695,.7527;-4.2489,.7525,-1.8481;3.3767,2.8799,-1.0095;2.2193,-1.7087,-.9818;-3.2435,.4927,1.0025;-2.7589,1.2535,1.3601;2.852,.4565,.7534;2.902,1.412,.3781;-3.7508,.7965,.1602;3.0269,-.2274,-.0041;2.9723,2.8464,-.1315;3.5447,3.3835,.4335;-4.5197,1.2528,-1.0657;-5.4656,1.0779,-.9643;3.0804,-1.2665,-1.0917;3.7474,-1.9427,-.9112;-1.7059,-2.0301,1.0307; 1.0821355 0.4071940 0.3469630 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 -6.15227457e-01 7.48998611e-01 -3.71190291e-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 0.005048686 -0.003180966 -0.005497400 -0.007479464 -0.007199604 0.003481166 -0.003305376 0.004181763 -0.005140084 0.004227831 0.005753522 0.007984706 0.000819196 -0.001025708 -0.001239387 -0.000162608 0.000358502 -0.000135627 -0.000487149 0.000027847 0.000122959 -0.001751736 -0.002313763 0.000370239 -0.000472733 -0.000141230 0.003400599 0.004051689 -0.002071809 -0.001253379 0.001079062 0.000962665 0.000603708 0.000716432 0.001205102 0.000295055 0.000541985 -0.000686104 -0.000185874 -0.000834571 -0.002121881 -0.001504113 -0.000944925 0.001390341 -0.001464768 -0.000059641 0.002259345 -0.000806495 0.000964223 0.000933030 0.000229651 -0.000125542 0.002570342 -0.001966806 -0.000026287 0.000427422 0.001097913 0.002996081 -0.000427966 0.000039756 -0.000638796 0.000730122 0.001186421 -0.002638848 -0.001431557 0.000469931 -0.001517508 -0.000199412 -0.000088166 0.007984706 0.002587449 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.014963503086 -784.014964065393 -0.000000562308 -784.014964065727 -0.000000000334 -784.014964071864 -0.000000006137 -784.014964071911 -0.000000000047 -784.014964072 5 7.814016850895e+02 -3.147589295690e+03 9.319473280034e+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) PT13185.900S Wed Jun 28 14:14:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.074573 -0.481394 -0.468435 -0.456986 -0.885338 0.396079 0.615084 0.343043 0.343284 0.348685 -0.628847 0.358559 -0.666151 0.565906 0.550365 0.523821 -0.638584 0.347126 -0.635350 0.347259 -0.629793 0.337024 0.340072 1.00000 -24.65477 -24.65197 -24.64643 -19.19346 -19.19262 -19.15704 -19.15665 -19.15144 -19.13947 -6.86463 -1.20623 -1.16315 -1.16123 -1.09565 -1.09436 -1.04347 -1.04302 -1.03680 -1.02500 -0.59761 -0.59095 -0.58984 -0.58691 -0.57875 -0.55628 -0.55584 -0.55540 -0.53788 -0.51044 -0.50238 -0.45547 -0.45053 -0.43510 -0.42625 -0.42134 -0.41699 -0.40864 -0.40165 -0.39902 -0.39180 -0.37772 -0.37486 -0.35677 -0.35514 -0.34862 -0.34013 -0.00888 0.00844 0.02049 0.02879 0.04912 0.05741 0.07840 0.09389 0.10346 0.11214 0.11558 0.12414 0.13057 0.13949 0.14478 0.14852 0.15282 0.15634 0.16262 0.16625 0.16708 0.17021 0.19121 0.19373 0.19808 0.20664 0.21119 0.21451 0.22339 0.23329 0.23903 0.24355 0.25161 0.26240 0.26577 0.27171 0.27295 0.27699 0.27984 0.29299 0.29711 0.30592 0.31275 0.31641 0.33057 0.34337 0.34565 0.34670 0.35909 0.37249 0.39255 0.41148 0.42811 0.46389 0.46997 0.47885 0.48950 0.49377 0.49791 0.50606 0.50923 0.51060 0.52214 0.53188 0.54207 0.55876 0.56447 0.58658 0.59645 0.61652 0.62445 0.63268 0.66964 0.74331 0.90212 0.91475 0.91949 0.92843 0.93914 0.94913 0.95588 0.96231 0.96836 0.99560 1.00013 1.00453 1.01996 1.03010 1.03545 1.05312 1.06136 1.08322 1.09773 1.15950 1.16575 1.18646 1.21240 1.22311 1.24474 1.25888 1.27336 1.28589 1.28922 1.29463 1.31926 1.34409 1.35783 1.36224 1.38028 1.39138 1.39935 1.40761 1.41489 1.42146 1.42982 1.44264 1.45003 1.47174 1.47279 1.48318 1.53184 1.55874 1.58840 1.59025 1.59449 1.60612 1.64427 1.65177 1.66804 1.69101 1.70845 1.74285 1.81374 1.85313 1.85701 1.86894 1.91090 1.94214 1.95746 1.96367 1.96795 2.00179 2.02410 2.03905 2.04628 2.05135 2.10055 2.13394 2.18778 2.20414 2.22375 2.26020 2.28125 2.32321 2.35720 2.39697 2.44640 2.52148 2.55223 2.55921 2.56145 2.58576 2.62117 2.66769 2.68337 2.72487 2.74848 2.76188 2.79921 2.80559 3.10031 3.10353 3.11454 3.12793 3.13708 3.16787 3.17651 3.19106 3.24478 3.25322 3.25889 3.27636 3.27914 3.28086 3.28585 3.32336 3.48455 3.49995 3.51886 3.65207 3.67634 3.70617 3.76931 3.78842 3.79690 3.81659 3.82043 3.82372 3.83050 3.83742 3.84186 3.85521 3.86012 3.87443 3.88998 3.89458 3.91026 3.94955 3.96093 4.08434 4.21811 4.22711 4.36343 4.63537 4.64783 4.93912 4.95022 4.95705 5.00416 5.07563 5.10077 5.25928 5.33688 5.34389 5.36449 5.51367 5.57927 5.57972 5.60266 5.65338 5.67784 5.75270 5.82555 6.27903 6.29086 6.36639 6.39621 6.43134 6.48741 6.54794 6.59060 6.60654 14.52952 49.82844 49.83124 49.86495 49.87377 49.88978 49.92591 66.82362 66.82986 66.83772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972392 -0.455707 -0.473594 -0.423197 -0.787925 0.401245 0.587738 0.342677 0.341142 0.348996 -0.628151 0.366152 -0.654800 0.574279 0.553949 0.523766 -0.649448 0.346164 -0.643790 0.344846 -0.657645 0.341847 0.329065 1.00000 -3.72028550e-01 1.81947676e+00 4.28408254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9456 4.6246 1.0889 4.8443 35.0000 -38.0588 -55.2752 8.6429 1.8440 0.1675 54.4447 -18.6142 -35.8305 8.6429 1.8440 0.1675 -92.3090 34.6687 -5.4128 82.6001 77.9663 -55.3433 -24.8473 10.8323 12.0922 1.8173 -522.3145 -573.7165 -287.2921 36.8335 210.5371 205.6113 11.2936 42.5811 -9.7785 -164.6548 -357.2883 -138.1735 3.6026 -61.2304 20.8354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0149641 9.579E-9 2.167E-5 27.5579625,-3.5217852,-24.0361773,-23.3747303,-5.8033044,7.6267967 C01 [X(B1F3H13O6)] 1.0637169 1.5673614 0.2105213 -0.000006690 0.000036393 -0.000014232 0.000006905 0.000012227 -0.000030365 0.000009680 0.000000153 0.000024725 -0.000014936 -0.000018430 -0.000023390 0.000026417 0.000015201 -0.000008989 0.000025985 0.000002765 -0.000014361 -0.000017558 -0.000000486 0.000003633 -0.000009217 -0.000017457 0.000003545 -0.000012210 -0.000023704 0.000019585 -0.000019534 0.000003291 -0.000035688 0.000047592 0.000010514 -0.000001622 0.000008905 0.000019222 0.000038227 0.000008031 0.000009561 0.000022673 -0.000021008 -0.000034474 -0.000018417 -0.000032386 0.000006383 0.000006418 0.000006658 0.000032440 -0.000025946 -0.000004233 0.000001426 0.000041929 0.000000454 -0.000014137 0.000046941 0.000003894 -0.000027085 0.000036184 -0.000010915 -0.000017330 0.000026105 -0.000008428 -0.000028572 -0.000031557 -0.000000118 0.000000184 -0.000040772 0.000012711 0.000031915 -0.000024624 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF102 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; Optimization basicity/ CONF102 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/CONF102/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 1.4226 1.4424 1.3997 1.4505 1.7182 1.4092 0.966 0.9859 1.065 0.9674 0.9672 0.9742 0.9703 1.0291 1.0278 1.0354 1.5238 1.5174 1.5051 0.9672 0.9673 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 107.333 109.9901 111.1082 108.4325 110.9118 109.0192 115.6384 117.0039 112.7823 110.613 108.609 110.0903 108.446 108.8478 105.3364 109.7974 110.8262 105.2845 110.7775 110.8553 105.3727 110.8862 101.5602 105.7396 111.8737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 4 2 1 10 8 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.8623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8917 180.7467 181.0291 172.1558 181.4651 178.5965 178.2004 179.7787 180.2484 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 64.8962 -53.8875 -173.5624 -175.9598 54.0538 64.7408 -65.2456 -54.5826 175.4311 84.7315 -29.9385 -23.8886 94.9158 107.5994 -133.5962 1.5401 118.2457 120.5404 -122.7539 -129.3152 114.1136 -14.0716 -130.6428 -4.1917 -115.5731 -119.4224 129.1962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00066 0.00156 0.00199 0.00258 0.00442 0.00544 0.00897 0.01064 0.01155 0.01312 0.01342 0.01575 0.01778 0.01896 0.02187 0.02353 0.02583 0.02636 0.02796 0.02916 0.02994 0.03175 0.03595 0.03649 0.03870 0.04026 0.04216 0.04597 0.04756 0.05798 0.05921 0.07501 0.07776 0.08020 0.08377 0.08638 0.08739 0.08871 0.09055 0.09398 0.11246 0.13885 0.16997 0.19073 0.25100 0.26306 0.29676 0.30647 0.34280 0.35521 0.35838 0.39034 0.44211 0.48218 0.51043 0.52014 0.52042 0.52133 0.52229 0.52241 0.52330 0.77827 Angle between quadratic step and forces= 70.76 degrees. 1 2 3 0.00127702 0.00000314 0.00000000 0.00000103 0.00000004 0.00000004 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 2.68831 2.72579 2.64509 2.74103 3.24696 2.66307 1.82545 1.86316 2.01257 1.82805 1.82780 1.84103 1.83358 1.94465 1.94225 1.95671 2.87960 2.86742 2.84423 1.82772 1.82786 1.82690 1.87331 1.91969 1.93920 1.89250 1.93578 1.90274 2.01827 2.04210 1.96842 1.93056 1.89558 1.92144 1.89274 1.89975 1.83847 1.91633 1.93428 1.83756 1.93343 1.93479 1.83910 1.93533 1.77256 1.84550 1.95256 2.87739 3.12225 3.15462 3.15955 3.00469 3.16716 3.11710 3.11018 3.13773 3.14593 1.13265 -0.94051 -3.02923 -3.07108 0.94342 1.12994 -1.13875 -0.95265 3.06185 1.47884 -0.52253 -0.41693 1.65659 1.87796 -2.33169 0.02688 2.06378 2.10383 -2.14246 -2.25698 1.99166 -0.24560 -2.28015 -0.07316 -2.01713 -2.08431 2.25490 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00014 0.00017 -0.00230 -0.00135 0.00001 0.00016 0.00064 -0.00002 -0.00002 -0.00006 0.00003 -0.00037 -0.00029 -0.00031 0.00111 0.00151 0.00114 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00003 0.00006 -0.00022 0.00001 0.00098 -0.00004 -0.00012 -0.00054 -0.00006 -0.00045 -0.00026 0.00002 -0.00008 -0.00020 -0.00001 -0.00004 0.00049 0.00003 -0.00004 0.00003 0.00005 -0.00000 0.00028 0.00095 -0.00026 -0.00041 0.00020 -0.00073 0.00020 -0.00010 0.00013 -0.00010 -0.00019 -0.00137 -0.00150 -0.00143 -0.00120 -0.00025 -0.00115 -0.00019 -0.00110 -0.00015 0.00116 0.00112 0.00005 -0.00060 -0.00059 -0.00125 -0.00236 -0.00236 -0.00278 -0.00279 0.00148 0.00116 0.00115 0.00082 -0.00123 -0.00130 -0.00093 -0.00101 -0.00013 -0.00007 -0.00014 0.00017 -0.00230 -0.00135 0.00001 0.00016 0.00064 -0.00002 -0.00002 -0.00006 0.00003 -0.00037 -0.00029 -0.00031 0.00111 0.00151 0.00114 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00003 0.00006 -0.00022 0.00001 0.00098 -0.00004 -0.00012 -0.00054 -0.00006 -0.00045 -0.00026 0.00002 -0.00008 -0.00020 -0.00001 -0.00004 0.00049 0.00003 -0.00004 0.00003 0.00005 -0.00000 0.00028 0.00095 -0.00026 -0.00041 0.00020 -0.00073 0.00020 -0.00010 0.00013 -0.00010 -0.00019 -0.00137 -0.00150 -0.00143 -0.00120 -0.00025 -0.00115 -0.00019 -0.00110 -0.00015 0.00116 0.00112 0.00005 -0.00060 -0.00059 -0.00125 -0.00236 -0.00236 -0.00278 -0.00279 0.00148 0.00116 0.00115 0.00082 -0.00123 -0.00130 -0.00093 -0.00101 2.68818 2.72572 2.64495 2.74119 3.24466 2.66172 1.82546 1.86332 2.01320 1.82803 1.82778 1.84097 1.83361 1.94428 1.94196 1.95640 2.88070 2.86893 2.84537 1.82770 1.82785 1.82689 1.87337 1.91975 1.93923 1.89257 1.93556 1.90276 2.01925 2.04207 1.96830 1.93003 1.89553 1.92098 1.89247 1.89977 1.83839 1.91613 1.93427 1.83752 1.93392 1.93482 1.83906 1.93536 1.77261 1.84550 1.95285 2.87834 3.12199 3.15421 3.15976 3.00396 3.16737 3.11700 3.11031 3.13763 3.14573 1.13128 -0.94202 -3.03066 -3.07228 0.94317 1.12879 -1.13894 -0.95375 3.06170 1.48000 -0.52141 -0.41688 1.65599 1.87737 -2.33294 0.02452 2.06141 2.10105 -2.14525 -2.25550 1.99282 -0.24445 -2.27933 -0.07438 -2.01843 -2.08524 2.25389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000011 0.004435 0.001276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361070e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 650.2318436059 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) -0.0193118364 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.442423 2.308033 0.000000 1.399719 2.311799 2.305766 0.000000 1.450490 2.369369 2.382868 2.320864 0.000000 2.679105 3.044551 1.718215 2.940574 3.964362 0.000000 2.438464 3.665535 2.955550 2.808295 1.409238 4.516988 0.000000 4.733362 5.707815 5.691928 4.142736 4.005444 6.843549 3.273914 0.000000 5.385758 5.736755 5.000811 4.609748 6.685049 3.621164 6.933009 7.961048 0.000000 2.842560 1.880915 3.227390 3.072631 4.126587 2.862359 5.268636 6.974588 4.732389 0.000000 3.398618 4.694273 3.718661 3.532407 2.473972 5.178250 1.065005 3.033809 7.319434 6.214973 0.000000 3.519639 4.912544 3.519825 3.538761 2.944454 4.798533 1.653846 3.572583 6.775419 6.248327 0.970290 0.000000 3.474625 3.588738 2.682131 3.549522 4.841791 0.985944 5.443600 7.568213 3.042409 2.845923 6.100720 5.699638 0.000000 3.947220 4.257137 3.239794 3.670763 5.295282 1.638041 5.710983 7.518344 2.074990 3.471873 6.245178 5.747655 1.027793 0.000000 3.870611 5.119188 4.423129 3.692790 2.979377 5.774101 1.716432 2.069625 7.517303 6.574316 1.029066 1.622438 6.638083 6.684728 0.000000 3.377133 3.124973 2.969752 3.432338 4.811949 1.607561 5.621146 7.569468 3.284669 1.949909 6.391357 6.126131 1.035444 1.688016 6.856505 0.000000 4.975114 5.473094 4.386212 4.336039 6.229231 3.012882 6.395998 7.712090 0.967229 4.694492 6.742565 6.132649 2.551276 1.523817 7.034705 3.076924 0.000000 5.758809 6.258538 5.001386 5.222495 6.991202 3.552556 7.106785 8.536263 1.537594 5.448884 7.400034 6.717999 3.024848 2.074394 7.745422 3.674071 0.967186 0.000000 4.907210 6.038175 5.660511 4.404577 4.113469 6.858963 3.087314 0.967361 8.062504 7.361497 2.546338 2.997481 7.634503 7.562513 1.517374 7.763312 7.716391 8.474819 0.000000 5.660734 6.750949 6.415691 5.282688 4.701222 7.707967 3.647689 1.538663 9.024175 8.174565 3.024655 3.572096 8.515855 8.481189 2.069910 8.645714 8.661389 9.405087 0.967262 0.000000 3.587089 2.809436 3.726663 3.624853 4.957591 2.885907 6.001484 7.639824 4.157793 0.974232 6.890028 6.816113 2.534792 3.060431 7.244872 1.505100 4.224810 4.915729 8.006846 8.862701 0.000000 4.280684 3.311594 4.335221 4.504758 5.588800 3.480689 6.718340 8.490074 4.837841 1.547490 7.646304 7.596467 3.054318 3.692008 8.054377 2.069818 4.913618 5.497101 8.864514 9.695677 0.966756 0.000000 2.030319 2.574442 2.660172 3.177355 0.965988 4.308317 1.969160 4.743096 7.355499 4.422725 2.954614 3.464002 5.199462 5.788473 3.595657 5.169057 6.856828 7.565229 4.805204 5.270259 5.291142 5.789349 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:-.2779,-.9121,.118;.492,-2.0292,-.3099;.3605,-.3757,1.2951;-.2796,.0759,-.8736;-1.6466,-1.299,.4022;1.9301,.2808,1.0557;-2.5429,-.2695,.7527;-4.2489,.7525,-1.8481;3.3767,2.8799,-1.0095;2.2193,-1.7087,-.9818;-3.2435,.4927,1.0025;-2.7589,1.2535,1.3601;2.852,.4565,.7534;2.902,1.412,.3781;-3.7508,.7965,.1602;3.0269,-.2274,-.0041;2.9723,2.8464,-.1315;3.5447,3.3835,.4335;-4.5197,1.2528,-1.0657;-5.4656,1.0779,-.9643;3.0804,-1.2665,-1.0917;3.7474,-1.9427,-.9112;-1.7059,-2.0301,1.0307; 1.0821355 0.4071940 0.3469630 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014964071917 -784.014964072 1 7.814016790535e+02 -3.147589315755e+03 9.319473541045e+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= 2.82D+01 1.06D+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= 1.62D+00 1.40D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.26D-02 1.96D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.77D-05 8.63D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.00D-08 2.70D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.17D-10 1.21D-06. 7 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-13 2.64D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.58D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.485 -1.905 79.887 -0.237 0.766 75.150 74.133 -1.316 75.817 -0.502 0.819 72.442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2958.400S Wed Jun 28 14:20:31 2023 -24.65477 -24.65197 -24.64643 -19.19346 -19.19262 -19.15704 -19.15665 -19.15144 -19.13947 -6.86463 -1.20623 -1.16315 -1.16123 -1.09565 -1.09436 -1.04347 -1.04302 -1.03680 -1.02500 -0.59761 -0.59095 -0.58984 -0.58691 -0.57875 -0.55628 -0.55584 -0.55540 -0.53788 -0.51044 -0.50238 -0.45547 -0.45053 -0.43510 -0.42625 -0.42134 -0.41699 -0.40864 -0.40165 -0.39902 -0.39180 -0.37772 -0.37486 -0.35677 -0.35514 -0.34862 -0.34013 -0.00888 0.00844 0.02049 0.02879 0.04912 0.05741 0.07840 0.09389 0.10346 0.11214 0.11558 0.12414 0.13057 0.13949 0.14478 0.14852 0.15282 0.15634 0.16262 0.16625 0.16708 0.17021 0.19121 0.19373 0.19808 0.20664 0.21119 0.21451 0.22339 0.23329 0.23903 0.24355 0.25161 0.26240 0.26577 0.27171 0.27295 0.27699 0.27984 0.29299 0.29711 0.30592 0.31275 0.31641 0.33057 0.34337 0.34565 0.34670 0.35909 0.37249 0.39255 0.41148 0.42811 0.46389 0.46997 0.47885 0.48950 0.49377 0.49791 0.50606 0.50923 0.51060 0.52214 0.53188 0.54207 0.55876 0.56447 0.58658 0.59645 0.61652 0.62445 0.63268 0.66964 0.74331 0.90212 0.91475 0.91949 0.92843 0.93914 0.94913 0.95588 0.96231 0.96836 0.99560 1.00013 1.00453 1.01996 1.03010 1.03545 1.05312 1.06136 1.08322 1.09773 1.15950 1.16575 1.18646 1.21240 1.22311 1.24474 1.25888 1.27336 1.28589 1.28922 1.29463 1.31926 1.34409 1.35783 1.36224 1.38028 1.39138 1.39935 1.40761 1.41489 1.42146 1.42982 1.44264 1.45003 1.47174 1.47279 1.48318 1.53184 1.55874 1.58840 1.59025 1.59449 1.60612 1.64427 1.65177 1.66804 1.69101 1.70845 1.74285 1.81374 1.85313 1.85701 1.86894 1.91090 1.94214 1.95746 1.96367 1.96795 2.00179 2.02410 2.03905 2.04628 2.05135 2.10055 2.13394 2.18778 2.20414 2.22375 2.26020 2.28125 2.32321 2.35720 2.39697 2.44640 2.52148 2.55223 2.55921 2.56145 2.58576 2.62117 2.66769 2.68337 2.72487 2.74848 2.76188 2.79921 2.80559 3.10031 3.10353 3.11454 3.12793 3.13708 3.16787 3.17651 3.19107 3.24478 3.25322 3.25889 3.27636 3.27914 3.28086 3.28586 3.32336 3.48455 3.49995 3.51886 3.65207 3.67634 3.70617 3.76931 3.78842 3.79690 3.81659 3.82043 3.82372 3.83050 3.83742 3.84186 3.85521 3.86012 3.87443 3.88998 3.89458 3.91026 3.94955 3.96093 4.08434 4.21811 4.22711 4.36343 4.63537 4.64783 4.93912 4.95022 4.95705 5.00416 5.07563 5.10077 5.25928 5.33688 5.34389 5.36449 5.51367 5.57927 5.57972 5.60266 5.65338 5.67784 5.75270 5.82555 6.27903 6.29086 6.36639 6.39621 6.43134 6.48741 6.54794 6.59060 6.60654 14.52952 49.82844 49.83124 49.86495 49.87377 49.88978 49.92591 66.82362 66.82986 66.83772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972392 -0.455708 -0.473595 -0.423197 -0.787924 0.401246 0.587738 0.342676 0.341142 0.348996 -0.628150 0.366152 -0.654800 0.574279 0.553948 0.523766 -0.649448 0.346164 -0.643788 0.344845 -0.657644 0.341847 0.329064 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.972392 -0.455708 -0.473595 -0.423197 -0.458859 0.879688 0.844490 0.037858 0.043733 0.033198 1.00000 -3.72029671e-01 1.81947782e+00 4.28408846e-01 7.84847015e+01 -1.90548418e+00 7.98872013e+01 -2.37266482e-01 7.66063582e-01 7.51498200e+01 -6.3824 -0.0011 -0.0008 0.0004 7.2385 17.8565 23.8994 24.0379 33.6629 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 -784.0149641 5.966E-9 2.166E-5 0.1712198 0.1902405 -783.8247235 -783.8237793 -783.8935205 27.557961,-3.5217832,-24.0361778,-23.3747272,-5.8033082,7.6267987 C01 [X(B1F3H13O6)] 1.0637184 1.5673621 0.210521 2.4800686 -0.0938152 -0.0975396 -0.1601863 2.2901264 0.0407189 -0.0465487 -0.0372714 2.2196045 -1.2920452 -0.2744093 0.1421899 -0.2719103 -0.8209289 0.0007713 0.1461482 0.004586 -0.6207945 -0.8216912 0.3029381 -0.0181312 0.3507653 -1.1835519 0.2291173 -0.0422212 0.2556763 -0.8145572 -0.659097 -0.036522 -0.1300212 -0.0341074 -0.6619788 -0.2247645 -0.1507668 -0.1907571 -1.1509203 -1.6849391 0.0411059 0.2611483 0.0086597 -1.0989448 -0.1290313 0.2670095 -0.096918 -0.8214641 0.725689 -0.2959767 -0.1663756 -0.2592474 0.5730139 0.0950604 -0.2180923 0.1484618 0.5393828 1.691069 0.610395 0.0145875 0.7097266 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0.000010575 -0.000001549 0.000008923 0.000019141 0.000038222 0.000008039 0.000009572 0.000022540 -0.000020964 -0.000034396 -0.000018327 -0.000032433 0.000006424 0.000006325 0.000006611 0.000032342 -0.000025884 -0.000004310 0.000001497 0.000041878 0.000000506 -0.000014239 0.000046981 0.000003959 -0.000027337 0.000036232 -0.000011097 -0.000017240 0.000026188 -0.000008424 -0.000028590 -0.000031630 -0.000000062 0.000000196 -0.000040745 0.000012709 0.000031958 -0.000024534 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; 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/ CONF102 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 46 650.2318436059 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) -0.0193118364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.442423 2.308033 0.000000 1.399719 2.311799 2.305766 0.000000 1.450490 2.369369 2.382868 2.320864 0.000000 2.679105 3.044551 1.718215 2.940574 3.964362 0.000000 2.438464 3.665535 2.955550 2.808295 1.409238 4.516988 0.000000 4.733362 5.707815 5.691928 4.142736 4.005444 6.843549 3.273914 0.000000 5.385758 5.736755 5.000811 4.609748 6.685049 3.621164 6.933009 7.961048 0.000000 2.842560 1.880915 3.227390 3.072631 4.126587 2.862359 5.268636 6.974588 4.732389 0.000000 3.398618 4.694273 3.718661 3.532407 2.473972 5.178250 1.065005 3.033809 7.319434 6.214973 0.000000 3.519639 4.912544 3.519825 3.538761 2.944454 4.798533 1.653846 3.572583 6.775419 6.248327 0.970290 0.000000 3.474625 3.588738 2.682131 3.549522 4.841791 0.985944 5.443600 7.568213 3.042409 2.845923 6.100720 5.699638 0.000000 3.947220 4.257137 3.239794 3.670763 5.295282 1.638041 5.710983 7.518344 2.074990 3.471873 6.245178 5.747655 1.027793 0.000000 3.870611 5.119188 4.423129 3.692790 2.979377 5.774101 1.716432 2.069625 7.517303 6.574316 1.029066 1.622438 6.638083 6.684728 0.000000 3.377133 3.124973 2.969752 3.432338 4.811949 1.607561 5.621146 7.569468 3.284669 1.949909 6.391357 6.126131 1.035444 1.688016 6.856505 0.000000 4.975114 5.473094 4.386212 4.336039 6.229231 3.012882 6.395998 7.712090 0.967229 4.694492 6.742565 6.132649 2.551276 1.523817 7.034705 3.076924 0.000000 5.758809 6.258538 5.001386 5.222495 6.991202 3.552556 7.106785 8.536263 1.537594 5.448884 7.400034 6.717999 3.024848 2.074394 7.745422 3.674071 0.967186 0.000000 4.907210 6.038175 5.660511 4.404577 4.113469 6.858963 3.087314 0.967361 8.062504 7.361497 2.546338 2.997481 7.634503 7.562513 1.517374 7.763312 7.716391 8.474819 0.000000 5.660734 6.750949 6.415691 5.282688 4.701222 7.707967 3.647689 1.538663 9.024175 8.174565 3.024655 3.572096 8.515855 8.481189 2.069910 8.645714 8.661389 9.405087 0.967262 0.000000 3.587089 2.809436 3.726663 3.624853 4.957591 2.885907 6.001484 7.639824 4.157793 0.974232 6.890028 6.816113 2.534792 3.060431 7.244872 1.505100 4.224810 4.915729 8.006846 8.862701 0.000000 4.280684 3.311594 4.335221 4.504758 5.588800 3.480689 6.718340 8.490074 4.837841 1.547490 7.646304 7.596467 3.054318 3.692008 8.054377 2.069818 4.913618 5.497101 8.864514 9.695677 0.966756 0.000000 2.030319 2.574442 2.660172 3.177355 0.965988 4.308317 1.969160 4.743096 7.355499 4.422725 2.954614 3.464002 5.199462 5.788473 3.595657 5.169057 6.856828 7.565229 4.805204 5.270259 5.291142 5.789349 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:-.2779,-.9121,.118;.492,-2.0292,-.3099;.3605,-.3757,1.2951;-.2796,.0759,-.8736;-1.6466,-1.299,.4022;1.9301,.2808,1.0557;-2.5429,-.2695,.7527;-4.2489,.7525,-1.8481;3.3767,2.8799,-1.0095;2.2193,-1.7087,-.9818;-3.2435,.4927,1.0025;-2.7589,1.2535,1.3601;2.852,.4565,.7534;2.902,1.412,.3781;-3.7508,.7965,.1602;3.0269,-.2274,-.0041;2.9723,2.8464,-.1315;3.5447,3.3835,.4335;-4.5197,1.2528,-1.0657;-5.4656,1.0779,-.9643;3.0804,-1.2665,-1.0917;3.7474,-1.9427,-.9112;-1.7059,-2.0301,1.0307; 1.0821355 0.4071940 0.3469630 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014964071931 -784.014964072 1 7.814016888892e+02 -3.147589315889e+03 9.319473444026e+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. PT58.800S Wed Jun 28 14:20:40 2023 -24.65477 -24.65197 -24.64643 -19.19346 -19.19262 -19.15704 -19.15665 -19.15144 -19.13947 -6.86463 -1.20623 -1.16315 -1.16123 -1.09565 -1.09436 -1.04347 -1.04302 -1.03680 -1.02500 -0.59761 -0.59095 -0.58984 -0.58691 -0.57875 -0.55628 -0.55584 -0.55540 -0.53788 -0.51044 -0.50238 -0.45547 -0.45053 -0.43510 -0.42625 -0.42134 -0.41699 -0.40864 -0.40165 -0.39902 -0.39180 -0.37772 -0.37486 -0.35677 -0.35514 -0.34862 -0.34013 -0.00889 0.00844 0.02049 0.02879 0.04912 0.05741 0.07840 0.09389 0.10346 0.11214 0.11558 0.12414 0.13057 0.13949 0.14478 0.14852 0.15282 0.15634 0.16262 0.16625 0.16708 0.17021 0.19121 0.19373 0.19808 0.20664 0.21119 0.21451 0.22339 0.23329 0.23903 0.24355 0.25161 0.26240 0.26577 0.27171 0.27295 0.27699 0.27984 0.29299 0.29711 0.30592 0.31275 0.31641 0.33057 0.34337 0.34565 0.34670 0.35909 0.37249 0.39255 0.41148 0.42811 0.46389 0.46997 0.47885 0.48950 0.49377 0.49791 0.50606 0.50923 0.51060 0.52214 0.53188 0.54207 0.55876 0.56447 0.58658 0.59645 0.61652 0.62445 0.63268 0.66964 0.74331 0.90212 0.91475 0.91949 0.92843 0.93914 0.94913 0.95588 0.96231 0.96836 0.99560 1.00013 1.00453 1.01996 1.03010 1.03545 1.05312 1.06136 1.08322 1.09773 1.15950 1.16575 1.18646 1.21240 1.22311 1.24474 1.25888 1.27336 1.28589 1.28922 1.29463 1.31926 1.34409 1.35783 1.36224 1.38028 1.39138 1.39935 1.40761 1.41489 1.42146 1.42982 1.44264 1.45003 1.47174 1.47279 1.48318 1.53184 1.55874 1.58840 1.59025 1.59449 1.60612 1.64427 1.65177 1.66804 1.69101 1.70845 1.74285 1.81374 1.85313 1.85701 1.86894 1.91090 1.94214 1.95746 1.96367 1.96795 2.00179 2.02410 2.03905 2.04628 2.05135 2.10055 2.13394 2.18778 2.20414 2.22375 2.26020 2.28125 2.32321 2.35720 2.39697 2.44640 2.52148 2.55223 2.55921 2.56145 2.58576 2.62117 2.66769 2.68337 2.72487 2.74848 2.76188 2.79921 2.80559 3.10031 3.10353 3.11454 3.12793 3.13708 3.16787 3.17651 3.19106 3.24478 3.25322 3.25889 3.27636 3.27914 3.28086 3.28585 3.32336 3.48455 3.49995 3.51886 3.65207 3.67634 3.70617 3.76931 3.78842 3.79690 3.81659 3.82043 3.82372 3.83050 3.83742 3.84186 3.85521 3.86012 3.87443 3.88998 3.89458 3.91026 3.94955 3.96093 4.08434 4.21811 4.22711 4.36343 4.63537 4.64783 4.93912 4.95022 4.95705 5.00416 5.07563 5.10077 5.25928 5.33688 5.34389 5.36449 5.51367 5.57927 5.57972 5.60266 5.65338 5.67784 5.75270 5.82555 6.27903 6.29086 6.36639 6.39621 6.43134 6.48741 6.54794 6.59060 6.60654 14.52952 49.82844 49.83124 49.86495 49.87377 49.88978 49.92590 66.82362 66.82986 66.83772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972391 -0.455707 -0.473594 -0.423197 -0.787925 0.401246 0.587739 0.342677 0.341142 0.348996 -0.628151 0.366152 -0.654800 0.574279 0.553949 0.523766 -0.649448 0.346164 -0.643791 0.344846 -0.657645 0.341847 0.329065 1.00000 -0.9456 4.6246 1.0889 4.8443 35.0001 -38.0588 -55.2752 8.6429 1.8440 0.1675 54.4447 -18.6142 -35.8305 8.6429 1.8440 0.1675 -92.3090 34.6687 -5.4128 82.6001 77.9663 -55.3433 -24.8473 10.8323 12.0922 1.8173 -522.3136 -573.7163 -287.2920 36.8336 210.5372 205.6114 11.2936 42.5812 -9.7785 -164.6547 -357.2881 -138.1735 3.6026 -61.2304 20.8354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0149641 RMSD=8.536e-09 Dipole=1.0637159,1.5673609,0.2105207 Quadrupole=27.5579597,-3.5217798,-24.0361798,-23.3747336,-5.8033019,7.6267955 PG=C01 [X(B1F3H13O6)] 0 -0.1653924941 -0.945558407 -0.4337422149 0 -1.32363706 -1.767268494 -0.3499123942 0 -0.5003712406 0.1859679954 -1.2632133583 0 0.1804652882 -0.4748777459 0.8382862039 0 0.9566450939 -1.679274272 -0.9874694786 0 -1.7013541524 1.2405181304 -0.6324775089 0 2.194426965 -1.0080410885 -1.0448535791 0 4.0612565601 -1.7420504016 1.5425562209 0 -2.1072867712 3.2218861477 2.3712244493 0 -2.8166731909 -1.1004252265 0.5796060029 0 3.1445538156 -0.5283734373 -1.08244649 0 3.0065106423 0.4320252822 -1.088841549 0 -2.4942408788 1.6212691842 -0.1870063993 0 -2.1848128966 2.3127070454 0.5076348326 0 3.6969364753 -0.7723884171 -0.2491958262 0 -2.9493570125 0.8234349607 0.2909842374 0 -1.71389596 3.3689303665 1.4999297595 0 -2.0113841258 4.2490958977 1.2311198641 0 4.5346655135 -1.1268812176 0.9652876939 0 5.3422398118 -1.5905732201 0.7037358057 0 -3.4429682288 -0.4442239324 0.9349677173 0 -4.3122041193 -0.7033365873 0.6004419777 0 0.7523792363 -2.0892966856 -1.8379334348 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; 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/ CONF102 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 46 650.2318436059 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) -0.0193118364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.442423 2.308033 0.000000 1.399719 2.311799 2.305766 0.000000 1.450490 2.369369 2.382868 2.320864 0.000000 2.679105 3.044551 1.718215 2.940574 3.964362 0.000000 2.438464 3.665535 2.955550 2.808295 1.409238 4.516988 0.000000 4.733362 5.707815 5.691928 4.142736 4.005444 6.843549 3.273914 0.000000 5.385758 5.736755 5.000811 4.609748 6.685049 3.621164 6.933009 7.961048 0.000000 2.842560 1.880915 3.227390 3.072631 4.126587 2.862359 5.268636 6.974588 4.732389 0.000000 3.398618 4.694273 3.718661 3.532407 2.473972 5.178250 1.065005 3.033809 7.319434 6.214973 0.000000 3.519639 4.912544 3.519825 3.538761 2.944454 4.798533 1.653846 3.572583 6.775419 6.248327 0.970290 0.000000 3.474625 3.588738 2.682131 3.549522 4.841791 0.985944 5.443600 7.568213 3.042409 2.845923 6.100720 5.699638 0.000000 3.947220 4.257137 3.239794 3.670763 5.295282 1.638041 5.710983 7.518344 2.074990 3.471873 6.245178 5.747655 1.027793 0.000000 3.870611 5.119188 4.423129 3.692790 2.979377 5.774101 1.716432 2.069625 7.517303 6.574316 1.029066 1.622438 6.638083 6.684728 0.000000 3.377133 3.124973 2.969752 3.432338 4.811949 1.607561 5.621146 7.569468 3.284669 1.949909 6.391357 6.126131 1.035444 1.688016 6.856505 0.000000 4.975114 5.473094 4.386212 4.336039 6.229231 3.012882 6.395998 7.712090 0.967229 4.694492 6.742565 6.132649 2.551276 1.523817 7.034705 3.076924 0.000000 5.758809 6.258538 5.001386 5.222495 6.991202 3.552556 7.106785 8.536263 1.537594 5.448884 7.400034 6.717999 3.024848 2.074394 7.745422 3.674071 0.967186 0.000000 4.907210 6.038175 5.660511 4.404577 4.113469 6.858963 3.087314 0.967361 8.062504 7.361497 2.546338 2.997481 7.634503 7.562513 1.517374 7.763312 7.716391 8.474819 0.000000 5.660734 6.750949 6.415691 5.282688 4.701222 7.707967 3.647689 1.538663 9.024175 8.174565 3.024655 3.572096 8.515855 8.481189 2.069910 8.645714 8.661389 9.405087 0.967262 0.000000 3.587089 2.809436 3.726663 3.624853 4.957591 2.885907 6.001484 7.639824 4.157793 0.974232 6.890028 6.816113 2.534792 3.060431 7.244872 1.505100 4.224810 4.915729 8.006846 8.862701 0.000000 4.280684 3.311594 4.335221 4.504758 5.588800 3.480689 6.718340 8.490074 4.837841 1.547490 7.646304 7.596467 3.054318 3.692008 8.054377 2.069818 4.913618 5.497101 8.864514 9.695677 0.966756 0.000000 2.030319 2.574442 2.660172 3.177355 0.965988 4.308317 1.969160 4.743096 7.355499 4.422725 2.954614 3.464002 5.199462 5.788473 3.595657 5.169057 6.856828 7.565229 4.805204 5.270259 5.291142 5.789349 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:-.2779,-.9121,.118;.492,-2.0292,-.3099;.3605,-.3757,1.2951;-.2796,.0759,-.8736;-1.6466,-1.299,.4022;1.9301,.2808,1.0557;-2.5429,-.2695,.7527;-4.2489,.7525,-1.8481;3.3767,2.8799,-1.0095;2.2193,-1.7087,-.9818;-3.2435,.4927,1.0025;-2.7589,1.2535,1.3601;2.852,.4565,.7534;2.902,1.412,.3781;-3.7508,.7965,.1602;3.0269,-.2274,-.0041;2.9723,2.8464,-.1315;3.5447,3.3835,.4335;-4.5197,1.2528,-1.0657;-5.4656,1.0779,-.9643;3.0804,-1.2665,-1.0917;3.7474,-1.9427,-.9112;-1.7059,-2.0301,1.0307; 1.0821355 0.4071940 0.3469630 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014964071931 -784.014964072 1 7.814016888892e+02 -3.147589315889e+03 9.319473444026e+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. PT829.300S Wed Jun 28 14:22:38 2023 -24.65477 -24.65197 -24.64643 -19.19346 -19.19262 -19.15704 -19.15665 -19.15144 -19.13947 -6.86463 -1.20623 -1.16315 -1.16123 -1.09565 -1.09436 -1.04347 -1.04302 -1.03680 -1.02500 -0.59761 -0.59095 -0.58984 -0.58691 -0.57875 -0.55628 -0.55584 -0.55540 -0.53788 -0.51044 -0.50238 -0.45547 -0.45053 -0.43510 -0.42625 -0.42134 -0.41699 -0.40864 -0.40165 -0.39902 -0.39180 -0.37772 -0.37486 -0.35677 -0.35514 -0.34862 -0.34013 -0.00889 0.00844 0.02049 0.02879 0.04912 0.05741 0.07840 0.09389 0.10346 0.11214 0.11558 0.12414 0.13057 0.13949 0.14478 0.14852 0.15282 0.15634 0.16262 0.16625 0.16708 0.17021 0.19121 0.19373 0.19808 0.20664 0.21119 0.21451 0.22339 0.23329 0.23903 0.24355 0.25161 0.26240 0.26577 0.27171 0.27295 0.27699 0.27984 0.29299 0.29711 0.30592 0.31275 0.31641 0.33057 0.34337 0.34565 0.34670 0.35909 0.37249 0.39255 0.41148 0.42811 0.46389 0.46997 0.47885 0.48950 0.49377 0.49791 0.50606 0.50923 0.51060 0.52214 0.53188 0.54207 0.55876 0.56447 0.58658 0.59645 0.61652 0.62445 0.63268 0.66964 0.74331 0.90212 0.91475 0.91949 0.92843 0.93914 0.94913 0.95588 0.96231 0.96836 0.99560 1.00013 1.00453 1.01996 1.03010 1.03545 1.05312 1.06136 1.08322 1.09773 1.15950 1.16575 1.18646 1.21240 1.22311 1.24474 1.25888 1.27336 1.28589 1.28922 1.29463 1.31926 1.34409 1.35783 1.36224 1.38028 1.39138 1.39935 1.40761 1.41489 1.42146 1.42982 1.44264 1.45003 1.47174 1.47279 1.48318 1.53184 1.55874 1.58840 1.59025 1.59449 1.60612 1.64427 1.65177 1.66804 1.69101 1.70845 1.74285 1.81374 1.85313 1.85701 1.86894 1.91090 1.94214 1.95746 1.96367 1.96795 2.00179 2.02410 2.03905 2.04628 2.05135 2.10055 2.13394 2.18778 2.20414 2.22375 2.26020 2.28125 2.32321 2.35720 2.39697 2.44640 2.52148 2.55223 2.55921 2.56145 2.58576 2.62117 2.66769 2.68337 2.72487 2.74848 2.76188 2.79921 2.80559 3.10031 3.10353 3.11454 3.12793 3.13708 3.16787 3.17651 3.19106 3.24478 3.25322 3.25889 3.27636 3.27914 3.28086 3.28585 3.32336 3.48455 3.49995 3.51886 3.65207 3.67634 3.70617 3.76931 3.78842 3.79690 3.81659 3.82043 3.82372 3.83050 3.83742 3.84186 3.85521 3.86012 3.87443 3.88998 3.89458 3.91026 3.94955 3.96093 4.08434 4.21811 4.22711 4.36343 4.63537 4.64783 4.93912 4.95022 4.95705 5.00416 5.07563 5.10077 5.25928 5.33688 5.34389 5.36449 5.51367 5.57927 5.57972 5.60266 5.65338 5.67784 5.75270 5.82555 6.27903 6.29086 6.36639 6.39621 6.43134 6.48741 6.54794 6.59060 6.60654 14.52952 49.82844 49.83124 49.86495 49.87377 49.88978 49.92590 66.82362 66.82986 66.83772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972391 -0.455707 -0.473594 -0.423197 -0.787925 0.401246 0.587739 0.342677 0.341142 0.348996 -0.628151 0.366152 -0.654800 0.574279 0.553949 0.523766 -0.649448 0.346164 -0.643791 0.344846 -0.657645 0.341847 0.329065 1.00000 -0.9456 4.6246 1.0889 4.8443 35.0001 -38.0588 -55.2752 8.6429 1.8440 0.1675 54.4447 -18.6142 -35.8305 8.6429 1.8440 0.1675 -92.3090 34.6687 -5.4128 82.6001 77.9663 -55.3433 -24.8473 10.8323 12.0922 1.8173 -522.3136 -573.7163 -287.2920 36.8336 210.5372 205.6114 11.2936 42.5812 -9.7785 -164.6547 -357.2881 -138.1735 3.6026 -61.2304 20.8354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0149641 RMSD=8.536e-09 Dipole=1.0637159,1.5673609,0.2105207 Quadrupole=27.5579597,-3.5217798,-24.0361798,-23.3747336,-5.8033019,7.6267955 PG=C01 [X(B1F3H13O6)] 0 -0.1653924941 -0.945558407 -0.4337422149 0 -1.32363706 -1.767268494 -0.3499123942 0 -0.5003712406 0.1859679954 -1.2632133583 0 0.1804652882 -0.4748777459 0.8382862039 0 0.9566450939 -1.679274272 -0.9874694786 0 -1.7013541524 1.2405181304 -0.6324775089 0 2.194426965 -1.0080410885 -1.0448535791 0 4.0612565601 -1.7420504016 1.5425562209 0 -2.1072867712 3.2218861477 2.3712244493 0 -2.8166731909 -1.1004252265 0.5796060029 0 3.1445538156 -0.5283734373 -1.08244649 0 3.0065106423 0.4320252822 -1.088841549 0 -2.4942408788 1.6212691842 -0.1870063993 0 -2.1848128966 2.3127070454 0.5076348326 0 3.6969364753 -0.7723884171 -0.2491958262 0 -2.9493570125 0.8234349607 0.2909842374 0 -1.71389596 3.3689303665 1.4999297595 0 -2.0113841258 4.2490958977 1.2311198641 0 4.5346655135 -1.1268812176 0.9652876939 0 5.3422398118 -1.5905732201 0.7037358057 0 -3.4429682288 -0.4442239324 0.9349677173 0 -4.3122041193 -0.7033365873 0.6004419777 0 0.7523792363 -2.0892966856 -1.8379334348 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:-.1654,-.9456,-.4337;-1.3236,-1.7673,-.3499;-.5004,.186,-1.2632;.1805,-.4749,.8383;.9566,-1.6793,-.9875;-1.7014,1.2405,-.6325;2.1944,-1.008,-1.0449;4.0613,-1.7421,1.5426;-2.1073,3.2219,2.3712;-2.8167,-1.1004,.5796;3.1446,-.5284,-1.0824;3.0065,.432,-1.0888;-2.4942,1.6213,-.187;-2.1848,2.3127,.5076;3.6969,-.7724,-.2492;-2.9494,.8234,.291;-1.7139,3.3689,1.4999;-2.0114,4.2491,1.2311;4.5347,-1.1269,.9653;5.3422,-1.5906,.7037;-3.443,-.4442,.935;-4.3122,-.7033,.6004;.7524,-2.0893,-1.8379; 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/ CONF102 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 46 650.2318436059 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) -0.0193118364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.442423 2.308033 0.000000 1.399719 2.311799 2.305766 0.000000 1.450490 2.369369 2.382868 2.320864 0.000000 2.679105 3.044551 1.718215 2.940574 3.964362 0.000000 2.438464 3.665535 2.955550 2.808295 1.409238 4.516988 0.000000 4.733362 5.707815 5.691928 4.142736 4.005444 6.843549 3.273914 0.000000 5.385758 5.736755 5.000811 4.609748 6.685049 3.621164 6.933009 7.961048 0.000000 2.842560 1.880915 3.227390 3.072631 4.126587 2.862359 5.268636 6.974588 4.732389 0.000000 3.398618 4.694273 3.718661 3.532407 2.473972 5.178250 1.065005 3.033809 7.319434 6.214973 0.000000 3.519639 4.912544 3.519825 3.538761 2.944454 4.798533 1.653846 3.572583 6.775419 6.248327 0.970290 0.000000 3.474625 3.588738 2.682131 3.549522 4.841791 0.985944 5.443600 7.568213 3.042409 2.845923 6.100720 5.699638 0.000000 3.947220 4.257137 3.239794 3.670763 5.295282 1.638041 5.710983 7.518344 2.074990 3.471873 6.245178 5.747655 1.027793 0.000000 3.870611 5.119188 4.423129 3.692790 2.979377 5.774101 1.716432 2.069625 7.517303 6.574316 1.029066 1.622438 6.638083 6.684728 0.000000 3.377133 3.124973 2.969752 3.432338 4.811949 1.607561 5.621146 7.569468 3.284669 1.949909 6.391357 6.126131 1.035444 1.688016 6.856505 0.000000 4.975114 5.473094 4.386212 4.336039 6.229231 3.012882 6.395998 7.712090 0.967229 4.694492 6.742565 6.132649 2.551276 1.523817 7.034705 3.076924 0.000000 5.758809 6.258538 5.001386 5.222495 6.991202 3.552556 7.106785 8.536263 1.537594 5.448884 7.400034 6.717999 3.024848 2.074394 7.745422 3.674071 0.967186 0.000000 4.907210 6.038175 5.660511 4.404577 4.113469 6.858963 3.087314 0.967361 8.062504 7.361497 2.546338 2.997481 7.634503 7.562513 1.517374 7.763312 7.716391 8.474819 0.000000 5.660734 6.750949 6.415691 5.282688 4.701222 7.707967 3.647689 1.538663 9.024175 8.174565 3.024655 3.572096 8.515855 8.481189 2.069910 8.645714 8.661389 9.405087 0.967262 0.000000 3.587089 2.809436 3.726663 3.624853 4.957591 2.885907 6.001484 7.639824 4.157793 0.974232 6.890028 6.816113 2.534792 3.060431 7.244872 1.505100 4.224810 4.915729 8.006846 8.862701 0.000000 4.280684 3.311594 4.335221 4.504758 5.588800 3.480689 6.718340 8.490074 4.837841 1.547490 7.646304 7.596467 3.054318 3.692008 8.054377 2.069818 4.913618 5.497101 8.864514 9.695677 0.966756 0.000000 2.030319 2.574442 2.660172 3.177355 0.965988 4.308317 1.969160 4.743096 7.355499 4.422725 2.954614 3.464002 5.199462 5.788473 3.595657 5.169057 6.856828 7.565229 4.805204 5.270259 5.291142 5.789349 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:-.2779,-.9121,.118;.492,-2.0292,-.3099;.3605,-.3757,1.2951;-.2796,.0759,-.8736;-1.6466,-1.299,.4022;1.9301,.2808,1.0557;-2.5429,-.2695,.7527;-4.2489,.7525,-1.8481;3.3767,2.8799,-1.0095;2.2193,-1.7087,-.9818;-3.2435,.4927,1.0025;-2.7589,1.2535,1.3601;2.852,.4565,.7534;2.902,1.412,.3781;-3.7508,.7965,.1602;3.0269,-.2274,-.0041;2.9723,2.8464,-.1315;3.5447,3.3835,.4335;-4.5197,1.2528,-1.0657;-5.4656,1.0779,-.9643;3.0804,-1.2665,-1.0917;3.7474,-1.9427,-.9112;-1.7059,-2.0301,1.0307; 1.0821355 0.4071940 0.3469630 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= 7.65D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 546 546 546 546 546 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019956089988 -784.053359176264 -0.033403086275 -784.053510522236 -0.000151345972 -784.053664503536 -0.000153981300 -784.053672247312 -0.000007743776 -784.053673050194 -0.000000802882 -784.053673072454 -0.000000022260 -784.053673080462 -0.000000008008 -784.053673080513 -0.000000000051 -784.053673081 9 7.812897280219e+02 -3.147753583362e+03 9.321848637350e+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. PT911.800S Wed Jun 28 14:24:33 2023 -24.65296 -24.65004 -24.64439 -19.19291 -19.19197 -19.15674 -19.15633 -19.15114 -19.13781 -6.85441 -1.20240 -1.16027 -1.15803 -1.09451 -1.09332 -1.04239 -1.04194 -1.03560 -1.02249 -0.59565 -0.58955 -0.58870 -0.58543 -0.57629 -0.55510 -0.55460 -0.55408 -0.53478 -0.50746 -0.49929 -0.45484 -0.44980 -0.43450 -0.42547 -0.42014 -0.41625 -0.40873 -0.40188 -0.39833 -0.39079 -0.37695 -0.37385 -0.35704 -0.35542 -0.34877 -0.33962 -0.00969 0.00804 0.01988 0.02808 0.04801 0.05583 0.07541 0.09201 0.10034 0.11007 0.11303 0.12144 0.12778 0.13378 0.14332 0.14493 0.14848 0.15411 0.15771 0.16059 0.16565 0.16794 0.18895 0.18986 0.19455 0.20402 0.20667 0.20825 0.21824 0.22227 0.23396 0.23469 0.24344 0.25162 0.25652 0.26153 0.26758 0.27174 0.27273 0.28687 0.28877 0.29814 0.30150 0.30831 0.31914 0.32450 0.33676 0.34109 0.35212 0.36309 0.37810 0.38376 0.39847 0.41257 0.42623 0.43639 0.45498 0.46191 0.46599 0.47781 0.48679 0.48909 0.49370 0.49860 0.50358 0.51012 0.51657 0.52986 0.53629 0.55269 0.55750 0.57214 0.57974 0.60179 0.61647 0.61915 0.62782 0.63437 0.64977 0.65218 0.66147 0.67142 0.69632 0.70174 0.70647 0.71617 0.73740 0.75526 0.77573 0.78337 0.80205 0.80926 0.82261 0.83346 0.83523 0.83969 0.84553 0.86410 0.87218 0.88015 0.90420 0.91130 0.91833 0.92984 0.94774 0.96525 0.97554 0.98103 0.99437 0.99658 1.01045 1.01856 1.02235 1.02454 1.03113 1.03809 1.04970 1.05692 1.08426 1.09077 1.10395 1.10973 1.11670 1.12106 1.13464 1.14082 1.15990 1.17379 1.17784 1.17905 1.19393 1.19557 1.21160 1.22433 1.23079 1.24041 1.24928 1.25432 1.27357 1.27871 1.28958 1.29960 1.30647 1.30835 1.32203 1.33340 1.34535 1.34744 1.35797 1.38223 1.38853 1.40576 1.41681 1.42730 1.43116 1.44594 1.45557 1.45679 1.46187 1.47859 1.50326 1.51149 1.53163 1.54142 1.54678 1.55588 1.56273 1.56511 1.57665 1.58029 1.62330 1.62852 1.63192 1.64531 1.65592 1.66887 1.67322 1.68402 1.71291 1.72170 1.74410 1.75923 1.79841 1.81383 1.81896 1.84745 1.87647 1.89579 1.92510 1.93665 1.96478 1.98431 2.02918 2.05263 2.09072 2.18707 2.21969 2.23327 2.24096 2.24929 2.26560 2.30509 2.32256 2.44550 2.51136 2.53336 2.58094 2.65825 2.66061 2.66333 2.70638 2.71116 2.71582 2.73792 2.75829 2.77329 2.79204 2.81257 2.85437 2.88213 2.90613 2.93587 2.97677 3.00587 3.05006 3.10271 3.12296 3.13735 3.14860 3.15219 3.16923 3.17641 3.22014 3.22442 3.27160 3.28962 3.30134 3.30609 3.32623 3.33242 3.34113 3.36050 3.38475 3.38613 3.42328 3.42951 3.44385 3.44719 3.46358 3.46538 3.50432 3.50935 3.54276 3.55640 3.59765 3.65018 3.65619 3.73170 3.73733 3.79599 3.83847 3.86720 3.94391 3.96230 3.97758 3.98360 4.00829 4.01502 4.02523 4.04849 4.07792 4.09494 4.10666 4.15247 4.18242 4.20702 4.21229 4.21549 4.30445 4.32482 4.33391 4.35833 4.36908 4.52398 4.54481 4.55429 4.59478 4.61436 4.63305 4.64250 4.66208 4.67376 4.70592 4.71711 4.74089 4.74258 4.74453 4.76613 4.78061 4.79217 4.82666 4.85561 4.87285 4.88305 4.89806 4.90496 4.92639 4.94946 4.95456 4.97145 5.00385 5.02729 5.06250 5.06747 5.07562 5.09790 5.10363 5.11722 5.12760 5.14167 5.14906 5.15489 5.16116 5.19968 5.21499 5.22144 5.22875 5.24897 5.26543 5.27696 5.28209 5.29645 5.31971 5.37705 5.39470 5.39927 5.40248 5.41249 5.43799 5.44729 5.48309 5.50176 5.50607 5.57298 5.57542 5.57670 5.60230 5.60584 5.63386 5.64247 5.65954 5.66434 5.70582 5.71575 5.71753 5.73543 5.74968 5.83154 5.83311 5.88518 5.91476 5.93643 6.14073 6.37986 6.38965 6.44761 6.52018 6.53884 6.55788 6.64375 6.64996 6.65423 6.66027 6.67933 6.68523 6.69505 6.70441 6.72599 6.75173 6.79172 6.79550 6.81116 6.86923 6.88107 6.93405 6.94214 6.96024 6.96842 6.97123 6.98327 7.00927 7.03716 7.03950 7.08448 7.09359 7.13430 7.15663 7.21374 7.31941 7.34643 7.37623 7.43751 7.44578 7.66567 8.03843 8.04932 14.36216 14.36926 14.37547 14.37704 14.38028 14.38290 14.39381 14.39922 14.40103 14.40587 14.40606 14.41285 14.43103 14.44165 14.44550 14.47143 14.49148 14.54475 14.64161 14.64377 14.66365 14.67437 14.78639 14.82011 14.92151 14.92678 14.96388 15.04196 15.04396 15.04699 16.01260 19.33298 19.33486 19.34720 19.35602 19.38563 19.40297 19.41066 19.41548 19.45411 19.48215 19.52484 19.53643 19.57307 19.61874 19.63749 49.93829 49.94268 49.98630 50.00928 50.02832 50.15796 66.97697 67.05698 67.06420 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 1.301821 -0.468131 -0.516495 -0.475192 -1.069877 0.421661 0.749553 0.310818 0.308886 0.399210 -0.709202 0.309413 -0.789741 0.682068 0.649258 0.653154 -0.640163 0.315406 -0.628849 0.313212 -0.726574 0.305166 0.304599 1.00000 -0.9937 4.7348 1.1277 4.9677 34.8187 -37.8301 -54.7522 8.2378 1.5885 0.1641 54.0732 -18.5756 -35.4977 8.2378 1.5885 0.1641 -92.0751 35.1302 -5.0384 80.1527 78.0152 -53.5976 -23.9926 10.7513 12.0748 2.2035 -530.0753 -573.1893 -285.7303 26.4425 202.3282 200.8225 11.1960 40.0958 -9.6930 -167.1120 -354.5800 -138.1718 3.8329 -58.6388 20.6637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0536731 RMSD=7.512e-09 Dipole=1.0985311,1.602827,0.2097453 Quadrupole=27.556505,-3.7504518,-23.8060532,-23.0126109,-5.8561551,7.5297228 PG=C01 [X(B1F3H13O6)] 0 -0.1653924941 -0.945558407 -0.4337422149 0 -1.32363706 -1.767268494 -0.3499123942 0 -0.5003712406 0.1859679954 -1.2632133583 0 0.1804652882 -0.4748777459 0.8382862039 0 0.9566450939 -1.679274272 -0.9874694786 0 -1.7013541524 1.2405181304 -0.6324775089 0 2.194426965 -1.0080410885 -1.0448535791 0 4.0612565601 -1.7420504016 1.5425562209 0 -2.1072867712 3.2218861477 2.3712244493 0 -2.8166731909 -1.1004252265 0.5796060029 0 3.1445538156 -0.5283734373 -1.08244649 0 3.0065106423 0.4320252822 -1.088841549 0 -2.4942408788 1.6212691842 -0.1870063993 0 -2.1848128966 2.3127070454 0.5076348326 0 3.6969364753 -0.7723884171 -0.2491958262 0 -2.9493570125 0.8234349607 0.2909842374 0 -1.71389596 3.3689303665 1.4999297595 0 -2.0113841258 4.2490958977 1.2311198641 0 4.5346655135 -1.1268812176 0.9652876939 0 5.3422398118 -1.5905732201 0.7037358057 0 -3.4429682288 -0.4442239324 0.9349677173 0 -4.3122041193 -0.7033365873 0.6004419777 0 0.7523792363 -2.0892966856 -1.8379334348