Gaussian 16 GINC-CIBELES2-081 LAMSABHI Optimization acidity/ CONF8 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.202,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141445/Gau-19834.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141445/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 7 8 8 9 10 10 10 11 12 12 16 18 20 2 3 4 5 6 9 16 18 20 12 16 20 11 13 14 18 13 15 17 19 21 1.4399 1.4096 1.4026 1.4338 0.9778 1.7446 1.8255 0.9827 1.776 1.7779 0.9821 0.9833 0.9828 1.7656 0.9636 1.7658 0.9827 0.9647 0.9627 0.9646 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 11 11 13 8 8 13 6 6 8 7 7 11 7 7 9 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 13 14 14 13 15 15 8 17 17 11 19 19 9 21 21 106.1794 106.7556 112.8257 109.584 112.5445 108.7571 112.53 115.9259 115.4183 100.1007 103.5925 97.8788 94.3206 96.379 102.9424 93.2848 97.661 104.219 94.2631 103.0405 96.6901 93.675 104.1877 104.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 18 12 5 10 10 5 18 12 5 10 10 6 7 8 9 11 13 6 7 8 9 11 13 16 20 16 20 18 12 16 20 16 20 18 12 10 1 1 10 3 1 10 1 1 10 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.4891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8044 172.6159 179.3924 173.0071 171.1506 173.3229 186.5458 174.6747 187.2371 183.8554 176.2783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 9 9 1 1 6 6 11 11 14 14 13 13 14 14 13 13 15 15 11 11 19 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 20 20 20 20 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 6 9 6 9 6 9 8 17 8 17 7 21 7 21 8 15 8 15 7 19 7 19 6 17 6 17 9 21 9 21 67.9541 -67.9642 -52.1819 171.8997 -173.7998 50.2818 -50.3624 54.1797 85.1052 -170.3527 48.5426 -56.0085 -84.8784 170.5704 110.7035 14.2705 6.0612 -90.3718 -111.9591 -8.6411 -12.5429 90.7751 -71.326 -168.6196 31.8525 -65.4411 69.4227 174.2647 -27.3396 77.5025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 665.3891967136 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.16D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 41 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00127 0.00212 0.00285 0.00383 0.00528 0.00626 0.00837 0.01042 0.01190 0.01387 0.01515 0.01850 0.02007 0.02402 0.02690 0.03253 0.03621 0.04909 0.05277 0.05548 0.06013 0.06111 0.06201 0.06411 0.06694 0.06919 0.07372 0.07910 0.08925 0.09069 0.09662 0.10260 0.10474 0.11121 0.11757 0.12061 0.23404 0.24180 0.25571 0.32013 0.34820 0.35416 0.42823 0.43482 0.46485 0.49407 0.49439 0.50051 0.50934 0.53169 0.54523 0.54664 0.54776 0.54951 0.56174 0.60869 -7.14889652e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.76744 2.68765 2.67289 2.69762 1.85210 3.29023 3.43579 1.85605 3.42952 3.36967 1.86129 1.86711 1.86327 3.43188 1.82376 3.36097 1.85609 1.83619 1.82362 1.83594 1.82338 1.84512 1.86352 1.95674 1.90778 1.97359 1.91277 1.96760 2.03519 1.90707 1.64690 1.83391 1.89690 1.82343 1.64648 1.81197 1.65053 1.90721 1.83533 1.81353 1.79454 1.74970 1.61839 1.94633 1.83632 3.06054 2.93528 2.96500 3.03795 3.02384 3.00937 3.16140 3.22701 3.06391 3.15787 3.06563 3.17987 1.08467 -1.14226 -0.99934 3.05692 -3.13247 0.92379 -0.70716 1.17267 1.55260 -2.85075 0.69440 -1.26928 -1.53328 2.78622 1.52467 -0.16447 -0.33597 -2.02511 -1.65982 0.18131 0.25250 2.09363 -1.55370 2.81740 0.26909 -1.64299 1.57571 -2.85943 -0.19957 1.64847 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00007 0.00004 -0.00002 0.00006 0.00025 0.00001 -0.00022 0.00003 -0.00002 0.00001 -0.00003 -0.00005 -0.00000 0.00025 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00004 0.00002 -0.00014 -0.00014 0.00022 0.00041 -0.00002 0.00027 0.00009 -0.00002 -0.00003 0.00019 0.00026 0.00003 0.00039 -0.00002 -0.00049 -0.00018 -0.00002 -0.00008 0.00002 0.00020 -0.00015 0.00042 -0.00014 -0.00028 -0.00007 -0.00008 -0.00011 0.00015 0.00009 -0.00020 0.00018 0.00013 0.00023 0.00018 0.00022 0.00017 0.00012 0.00028 0.00001 0.00016 0.00030 0.00038 0.00031 0.00040 0.00005 0.00013 -0.00009 -0.00001 0.00011 -0.00001 0.00050 0.00038 0.00003 -0.00028 -0.00002 -0.00033 -0.00074 -0.00089 -0.00031 -0.00046 0.00008 -0.00002 -0.00004 0.00002 0.00000 -0.00010 0.00005 -0.00000 0.00015 0.00017 -0.00001 0.00002 0.00001 -0.00012 0.00001 0.00008 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00020 0.00021 -0.00007 -0.00005 0.00017 -0.00013 0.00000 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00030 0.00006 0.00006 -0.00022 -0.00014 0.00016 0.00025 0.00001 0.00018 -0.00014 -0.00004 0.00000 -0.00045 -0.00001 0.00010 0.00010 -0.00005 0.00016 0.00001 0.00009 -0.00005 0.00001 0.00001 -0.00017 -0.00017 0.00011 0.00004 -0.00004 -0.00011 -0.00006 -0.00009 -0.00003 -0.00005 -0.00012 -0.00013 0.00003 0.00002 0.00010 0.00004 0.00013 0.00007 0.00005 -0.00003 0.00010 0.00001 0.00005 0.00001 -0.00012 0.00006 -0.00002 -0.00004 0.00030 0.00001 -0.00007 0.00020 -0.00003 0.00003 -0.00002 -0.00018 0.00001 0.00033 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00006 -0.00005 0.00003 -0.00011 -0.00034 0.00043 0.00034 -0.00007 0.00044 -0.00004 -0.00001 -0.00001 0.00021 0.00027 0.00005 0.00042 -0.00003 -0.00051 -0.00048 0.00004 -0.00003 -0.00019 0.00006 0.00001 0.00067 -0.00013 -0.00009 -0.00021 -0.00012 -0.00011 -0.00030 0.00008 -0.00010 0.00028 0.00008 0.00039 0.00019 0.00032 0.00012 0.00013 0.00028 -0.00017 -0.00001 0.00041 0.00042 0.00028 0.00029 -0.00001 0.00004 -0.00011 -0.00006 -0.00002 -0.00014 0.00053 0.00041 0.00013 -0.00024 0.00011 -0.00026 -0.00068 -0.00092 -0.00021 -0.00045 2.76748 2.68765 2.67277 2.69769 1.85207 3.29019 3.43609 1.85606 3.42945 3.36987 1.86126 1.86714 1.86324 3.43171 1.82377 3.36130 1.85609 1.83619 1.82362 1.83594 1.82338 1.84509 1.86355 1.95671 1.90784 1.97354 1.91280 1.96748 2.03485 1.90750 1.64724 1.83384 1.89734 1.82339 1.64647 1.81196 1.65073 1.90748 1.83538 1.81395 1.79451 1.74918 1.61790 1.94637 1.83630 3.06035 2.93535 2.96501 3.03862 3.02371 3.00927 3.16119 3.22689 3.06380 3.15756 3.06571 3.17977 1.08495 -1.14217 -0.99895 3.05711 -3.13215 0.92391 -0.70703 1.17295 1.55244 -2.85076 0.69481 -1.26886 -1.53300 2.78651 1.52466 -0.16443 -0.33609 -2.02517 -1.65983 0.18117 0.25303 2.09404 -1.55357 2.81716 0.26921 -1.64325 1.57503 -2.86035 -0.19978 1.64802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001758 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.562093e-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 1 1 1 1 5 5 6 7 7 8 8 9 10 10 10 11 12 12 16 18 20 2 3 4 5 6 9 16 18 20 12 16 20 11 13 14 18 13 15 17 19 21 1.4645 1.4222 1.4144 1.4275 0.9801 1.7411 1.8181 0.9822 1.8148 1.7832 0.985 0.988 0.986 1.8161 0.9651 1.7785 0.9822 0.9717 0.965 0.9715 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 11 11 13 8 8 13 6 6 8 7 7 11 7 7 9 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 13 14 14 13 15 15 8 17 17 11 19 19 9 21 21 105.7178 106.772 112.1129 109.3076 113.0785 109.5935 112.735 116.608 109.267 94.3603 105.0752 108.6843 104.4747 94.3365 103.8181 94.5682 109.2752 105.1568 103.9074 102.8198 100.2502 92.7268 111.5162 105.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 18 12 5 10 10 5 18 12 5 10 6 7 8 9 11 13 6 7 8 9 11 16 20 16 20 18 12 16 20 16 20 18 10 1 1 10 3 1 10 1 1 10 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.3562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1794 169.8819 174.0617 173.2535 172.424 181.1348 184.8943 175.5492 180.9324 175.6478 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 4 4 1 1 9 9 1 1 6 6 11 11 14 14 13 13 14 14 13 13 15 15 11 11 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 5 5 5 5 5 5 16 16 16 16 20 20 20 20 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 6 9 6 9 6 9 8 17 8 17 7 21 7 21 8 15 8 15 7 19 7 19 6 17 6 17 9 21 9 62.1469 -65.4464 -57.2578 175.1489 -179.4773 52.9293 -40.5174 67.1889 88.9577 -163.336 39.7864 -72.7244 -87.8503 159.6389 87.3569 -9.4234 -19.2499 -116.0302 -95.1006 10.3883 14.4673 119.9562 -89.0203 161.4253 15.4179 -94.1365 90.2817 -163.8336 -11.4344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0216190794 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5918,.041,-.378;-.6394,-.442,-1.3439;-2.2635,1.117,-.9927;-2.496,-1.0053,-.1436;-.983,.4116,.8661;-.4132,1.2019,.7836;.8514,-2.2744,.7693;1.002,2.3144,-.3398;-.3171,-.8966,1.809;2.9309,-.2503,.2388;2.4127,-1.0722,.0916;1.7328,1.3448,-1.6387;2.249,.7764,-1.0253;2.494,.1608,.9929;.9524,.8091,-1.8245;.5488,2.7136,.4347;-.1641,3.2334,.0495;1.2874,-2.4197,-.0994;.6913,-1.9814,-.7181;.0364,-1.7059,2.2413;-.7298,-2.2827,2.3245; 0.000000 1.439923 0.000000 1.409598 2.278482 0.000000 1.402564 2.281450 2.297721 0.000000 1.433794 2.393939 2.364846 2.305698 0.000000 2.021475 2.698195 2.566337 3.173300 0.977842 0.000000 3.556224 3.169560 4.930448 3.694494 3.254104 3.699284 0.000000 3.449359 3.361605 3.538873 4.826518 3.002546 2.121903 4.723312 0.000000 2.699422 3.201817 3.961411 2.927830 1.744646 2.337619 2.084460 4.082594 0.000000 4.573925 3.910181 5.510755 5.492548 4.018792 3.686360 2.950040 3.260831 3.665081 0.000000 4.182798 3.431218 5.275900 4.914768 3.785822 3.692779 2.083742 3.693933 3.229882 0.982791 0.000000 3.787140 2.984462 4.054533 5.063702 3.810566 3.239316 4.435522 1.777946 4.594811 2.739535 3.049292 0.000000 3.963839 3.151066 4.525448 5.144634 3.762525 3.246650 3.805442 2.095266 4.173386 1.765578 2.166051 0.982742 0.000000 4.311401 3.955138 5.243208 5.249024 3.488400 3.095138 2.945958 2.939371 3.112321 0.963643 1.529585 2.984411 2.124223 0.000000 3.025805 2.080877 3.335947 4.243696 3.338143 2.970105 4.030608 2.114893 4.209896 3.048658 3.056649 0.964658 1.523483 3.276415 0.000000 3.519378 3.812276 3.534938 4.841079 2.798583 1.825487 5.008381 0.982144 3.958779 3.807561 4.233711 2.752113 2.962237 3.257609 2.982297 0.000000 3.523198 3.959314 3.157951 4.841698 3.049640 2.174369 5.646733 1.534928 4.491789 4.663835 5.017987 3.164589 3.607621 4.170910 3.261234 0.962749 0.000000 3.797712 3.028701 5.090732 4.039409 3.755429 4.097343 0.982730 4.748748 2.921706 2.742577 1.765850 4.091372 3.463690 3.050937 3.676038 5.213589 5.838377 0.000000 3.068907 2.128884 4.290253 3.382528 3.322569 3.689031 1.524440 4.323598 2.929191 2.988095 2.108429 3.604993 3.182234 3.281325 3.013145 4.836582 5.339962 0.964567 0.000000 3.544469 3.861088 4.870045 3.548453 2.722895 3.283702 1.776017 4.874131 0.983296 3.808802 3.266422 5.219074 4.661360 3.329139 4.867732 4.801937 5.407526 2.748306 3.043494 0.000000 3.666846 4.105306 4.991414 3.292792 3.074112 3.823267 2.217880 5.588449 1.535396 4.677779 4.040580 5.910141 5.427031 4.258771 5.440851 5.492669 5.993612 3.156424 3.371591 0.962642 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5777,-.0224,-.214;-.6658,.0296,-1.3271;-2.4098,1.1091,-.3347;-2.3426,-1.1874,-.372;-.9073,-.0791,1.0521;-.4336,.75,1.2627;1.1863,-2.2592,-.1536;.7544,2.3821,.6091;-.0282,-1.549,1.3845;2.9866,.0673,.0687;2.5476,-.6961,-.3676;1.4698,2.0872,-.9916;2.094,1.4004,-.6684;2.5748,.098,.9394;.7375,1.566,-1.3419;.3295,2.392,1.4945;-.4648,2.9215,1.3697;1.5592,-2.003,-1.026;.8692,-1.4436,-1.4019;.4447,-2.4084,1.4533;-.2461,-3.068,1.334; 0.8733145 0.7478829 0.5541398 -24.63068 -24.62774 -24.62690 -19.12138 -19.12046 -19.11963 -19.11876 -19.11750 -19.09455 -6.83378 -1.18545 -1.14085 -1.13821 -1.02350 -1.01657 -1.01164 -1.00146 -0.99703 -0.97960 -0.55856 -0.53104 -0.53012 -0.52708 -0.52471 -0.52310 -0.51107 -0.48812 -0.48198 -0.42912 -0.41810 -0.41086 -0.40447 -0.40351 -0.40060 -0.39639 -0.39316 -0.37274 -0.37072 -0.35637 -0.34447 -0.32218 -0.32014 -0.31915 -0.31729 -0.31423 -0.30157 -0.00238 0.02495 0.02932 0.03430 0.06916 0.08715 0.09135 0.09543 0.10599 0.13577 0.13888 0.14018 0.14212 0.15384 0.15628 0.16287 0.17008 0.18447 0.19646 0.19905 0.20707 0.21422 0.22234 0.22415 0.22773 0.23667 0.23992 0.25850 0.26077 0.26298 0.26958 0.27306 0.27579 0.27801 0.28608 0.29473 0.29711 0.30077 0.30343 0.31950 0.32363 0.33694 0.35104 0.37277 0.37614 0.40189 0.41122 0.42383 0.43617 0.44880 0.45316 0.48661 0.50187 0.51637 0.52572 0.53344 0.53936 0.55105 0.55372 0.56794 0.57797 0.58228 0.59358 0.60383 0.64878 0.65342 0.66385 0.67869 0.70620 0.77527 0.93196 0.95445 0.96590 0.97321 0.98652 0.99213 0.99865 1.01192 1.02177 1.04006 1.04269 1.05716 1.05882 1.09076 1.09422 1.10253 1.11034 1.13125 1.17395 1.21473 1.23981 1.24970 1.25510 1.28402 1.29572 1.32121 1.33042 1.33198 1.34547 1.35007 1.37021 1.37924 1.38456 1.39306 1.39610 1.40927 1.41560 1.41786 1.43146 1.45071 1.47093 1.48163 1.49494 1.50316 1.51740 1.53361 1.54715 1.54895 1.58101 1.61311 1.62723 1.65934 1.66739 1.71258 1.72684 1.74941 1.77095 1.79456 1.80452 1.83812 2.02471 2.03723 2.04454 2.05050 2.07183 2.11042 2.12238 2.14315 2.22873 2.27984 2.31338 2.34540 2.34831 2.37753 2.43110 2.45801 2.48377 2.64475 2.64976 2.66165 2.69878 2.70834 2.74432 2.75401 2.76511 2.77360 2.79310 2.82576 3.09043 3.09616 3.10632 3.10843 3.12301 3.12416 3.13413 3.16041 3.16285 3.17422 3.17862 3.19233 3.26328 3.31750 3.32723 3.34289 3.37400 3.38086 3.54475 3.69111 3.71080 3.73644 3.74689 3.76852 3.79470 3.81441 3.81956 3.82621 3.85425 3.85862 3.88053 3.90067 3.91104 3.91724 3.92911 3.94027 3.94879 3.96532 3.98644 4.12170 4.23749 4.26627 4.37955 4.65483 4.67493 5.00554 5.03359 5.03721 5.04630 5.06338 5.11997 5.33409 5.37902 5.39389 5.41113 5.43183 5.46457 5.65895 5.67787 5.68749 5.69406 5.69762 5.70566 6.32425 6.32643 6.33813 6.41314 6.42258 6.46509 6.47191 6.59314 6.61347 14.58146 49.89814 49.90192 49.91385 49.93214 49.94917 49.99051 66.85047 66.85446 66.86680 1-A. 0.5541 -0.1267 1.5148 1.6180 -98.4278 -74.3663 -74.8970 -0.7640 -0.0997 -0.2023 -15.8641 8.1974 7.6667 -0.7640 -0.0997 -0.2023 -20.8104 -11.6867 -17.2670 -42.2660 2.3883 17.2229 -9.5850 -0.1465 14.4133 -0.0400 -1436.3503 -959.5121 -481.3015 3.3133 18.8743 -11.4036 -12.1831 2.9703 0.1674 -424.7355 -271.5824 -297.8362 3.5755 -7.3229 -0.8639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3882,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; 0.000000 1.464464 0.000000 1.422241 2.301281 0.000000 1.414432 2.311001 2.313798 0.000000 1.427521 2.399245 2.377455 2.322207 0.000000 2.019851 2.658948 2.614811 3.194197 0.980087 0.000000 3.528391 3.089724 4.906782 3.694340 3.258962 3.620021 0.000000 3.519971 3.315032 3.766297 4.883192 3.021786 2.135655 4.403225 0.000000 2.701057 3.180997 3.979796 2.981518 1.741116 2.262345 2.107227 3.869260 0.000000 5.121124 4.127842 6.063489 5.954485 4.854127 4.537036 3.159066 3.661795 4.406488 0.000000 4.524115 3.550808 5.609424 5.193444 4.324467 4.195771 2.228819 3.795166 3.722235 0.985998 0.000000 3.749546 2.836324 4.092048 4.993348 3.806278 3.237104 4.160551 1.783154 4.449906 2.792329 2.987408 0.000000 4.143895 3.149547 4.751368 5.263864 4.054895 3.553919 3.675293 2.240511 4.300789 1.816075 2.131338 0.982199 0.000000 5.427494 4.644598 6.399414 6.283990 4.904154 4.518708 3.323032 3.665821 4.304013 0.965093 1.548736 3.243347 2.313545 0.000000 2.904947 1.880200 3.322957 4.092412 3.210977 2.845116 3.684886 2.094229 3.953367 3.094318 2.973806 0.971668 1.537770 3.627644 0.000000 3.601740 3.778336 3.807732 4.920844 2.796020 1.818140 4.671229 0.984952 3.695363 4.342754 4.406924 2.756316 3.137488 4.181288 2.935637 0.000000 3.910143 4.204538 3.758909 5.260045 3.266546 2.322772 5.525223 1.548687 4.442277 5.170852 5.267102 3.201511 3.780659 5.063168 3.377428 0.965020 0.000000 3.681869 2.856783 4.971797 3.909226 3.720012 4.007036 0.982181 4.457267 2.924158 2.758686 1.778547 3.816209 3.292198 3.194386 3.325058 4.915960 5.733599 0.000000 2.876010 1.908117 4.092745 3.210935 3.180025 3.488307 1.527096 3.995891 2.846283 3.042020 2.173033 3.299669 3.006284 3.578551 2.628242 4.496493 5.216958 0.971537 0.000000 3.586577 3.858682 4.920923 3.690273 2.725681 3.170376 1.814826 4.524522 0.988031 4.343516 3.611749 4.972135 4.638826 4.155652 4.546275 4.396767 5.221635 2.781185 3.027205 0.000000 3.888698 4.320056 5.221851 3.641452 3.163811 3.796886 2.347146 5.372518 1.551634 5.201191 4.401161 5.805861 5.512603 5.056289 5.288515 5.200474 5.964718 3.288367 3.527388 0.964890 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.0295,-.3065;-.5864,.0931,-1.2827;-2.4885,1.1689,-.5612;-2.4129,-1.1435,-.5931;-1.1931,-.0247,1.0356;-.681,.7725,1.2863;1.0868,-2.1354,.0518;.8537,2.1899,.843;-.2968,-1.4481,1.4849;3.4428,-.0804,-.4025;2.7679,-.7892,-.5222;1.5285,1.9162,-.7847;2.2609,1.2774,-.6426;3.6841,-.1187,.5312;.7884,1.3592,-1.0783;.3942,2.1748,1.7141;-.1312,2.984,1.7362;1.4147,-1.8978,-.843;.7456,-1.2675,-1.1574;.2879,-2.2205,1.6792;-.3061,-2.9782,1.7425; 0.9195945 0.6548760 0.5389627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 2.18002709e-01 -4.98524275e-02 5.95984815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.004497934 0.000586946 0.004744501 0.008257291 -0.001839526 -0.003872308 -0.004799063 0.007596537 -0.003614977 -0.007532406 -0.007490428 0.001902003 0.001907422 -0.000041544 0.002187175 -0.000233971 0.000120421 -0.000733232 -0.000348782 -0.000284084 0.001844401 0.001434609 -0.000475515 -0.001582502 -0.001896344 0.003314119 -0.002583310 0.002589618 0.001155041 -0.000521219 -0.000599551 -0.001999002 -0.000311217 0.001874367 0.002269311 -0.001100677 0.001638370 -0.000943155 0.000891418 -0.000331488 0.001336836 0.002487017 -0.004873064 -0.002520371 -0.000962707 0.000613909 -0.000139966 0.002230752 -0.001995215 0.002478896 -0.000382175 0.002252063 -0.002021599 0.000021645 -0.003220553 0.002284402 -0.003378190 0.002848398 -0.001457657 0.001527131 -0.002083546 -0.001929663 0.001206470 0.008257291 0.002869113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.146074404923 -783.146075338312 -0.000000933389 -783.146075340923 -0.000000002611 -783.146075348155 -0.000000007232 -783.146075348338 -0.000000000184 -783.146075348372 -0.000000000034 -783.146075348 6 7.806436512586e+02 -3.188300933132e+03 9.670294424484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15746.600S Wed Jun 28 09:07:55 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.971065 -0.501986 -0.466485 -0.465987 -0.934207 0.452308 0.401165 0.406059 0.411603 -0.709097 0.395927 -0.721355 0.401604 0.306713 0.311830 -0.742738 0.311175 -0.705629 0.306451 -0.737750 0.309334 -1.00000 -24.63872 -24.63095 -24.62892 -19.12077 -19.12060 -19.11887 -19.11652 -19.11614 -19.09887 -6.84186 -1.18521 -1.14332 -1.13994 -1.01858 -1.01283 -1.00949 -0.99853 -0.99530 -0.98312 -0.56266 -0.53188 -0.53033 -0.52938 -0.52651 -0.52264 -0.50842 -0.48849 -0.48193 -0.43362 -0.41965 -0.41109 -0.40630 -0.40131 -0.39603 -0.39253 -0.39068 -0.37302 -0.37218 -0.36009 -0.34773 -0.32238 -0.31946 -0.31834 -0.31656 -0.31414 -0.30578 -0.00079 0.02697 0.02845 0.03471 0.06411 0.08327 0.09549 0.09776 0.11099 0.12287 0.13514 0.14074 0.14292 0.15552 0.15832 0.16623 0.17037 0.18699 0.19213 0.19481 0.19916 0.20827 0.21830 0.22495 0.23073 0.23895 0.24382 0.24882 0.25088 0.25348 0.26275 0.27150 0.27488 0.28284 0.28742 0.29056 0.29768 0.29961 0.30841 0.31577 0.31842 0.33652 0.34246 0.35927 0.36076 0.38990 0.39421 0.40590 0.41174 0.42882 0.46553 0.47946 0.48388 0.50862 0.52150 0.52833 0.52923 0.54720 0.55818 0.56949 0.57623 0.58944 0.59903 0.61100 0.62547 0.65047 0.67082 0.69208 0.69810 0.77072 0.94818 0.96396 0.97519 0.98457 0.99102 0.99410 1.00004 1.01457 1.02155 1.04244 1.04567 1.06316 1.07029 1.08418 1.09401 1.10183 1.10458 1.12559 1.17290 1.20683 1.22741 1.24082 1.24905 1.27517 1.29138 1.30915 1.32936 1.33012 1.34283 1.35394 1.36051 1.36227 1.37478 1.38182 1.39279 1.40229 1.41576 1.41625 1.43983 1.44476 1.45531 1.46166 1.49095 1.50211 1.50650 1.51792 1.55079 1.55837 1.59860 1.61475 1.62707 1.65625 1.67570 1.69466 1.73712 1.74698 1.76590 1.79654 1.80117 1.82414 2.01289 2.03100 2.03513 2.03870 2.05301 2.08739 2.15888 2.20635 2.25071 2.28757 2.30044 2.31107 2.34065 2.37809 2.40584 2.44652 2.47759 2.59487 2.61716 2.62414 2.68733 2.70368 2.72963 2.75749 2.76266 2.78885 2.79767 2.82681 3.07600 3.07992 3.09482 3.10655 3.11001 3.12528 3.12683 3.13780 3.15769 3.16394 3.17703 3.18030 3.24403 3.31189 3.31713 3.33252 3.36594 3.36856 3.54182 3.69614 3.70908 3.71782 3.73194 3.74443 3.79087 3.81091 3.81600 3.82482 3.85112 3.86274 3.87183 3.88947 3.89989 3.91501 3.92326 3.93147 3.94707 3.95437 3.97649 4.10233 4.21342 4.23792 4.36320 4.64215 4.66478 5.01647 5.01702 5.02459 5.02726 5.04583 5.11395 5.32551 5.36796 5.38797 5.39398 5.44598 5.46675 5.64335 5.66474 5.67945 5.68406 5.69032 5.70871 6.32470 6.32686 6.34059 6.40988 6.42207 6.46059 6.49858 6.60150 6.64713 14.55627 49.88119 49.89525 49.90359 49.92795 49.94066 49.97932 66.84500 66.84798 66.87055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.952423 -0.496660 -0.462253 -0.459030 -0.888858 0.449571 0.383863 0.404328 0.413271 -0.733571 0.411081 -0.737909 0.414877 0.310266 0.306284 -0.748392 0.316661 -0.700671 0.298136 -0.751427 0.318010 -1.00000 1.00241366e+00 2.83327287e-02 1.33474515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5479 0.0720 3.3926 4.2434 -93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415 -14.2608 11.1378 3.1231 0.1440 2.5013 -0.0415 11.6269 1.3134 -18.9566 -28.6318 -3.4874 41.5498 -11.8042 0.1692 31.9039 -0.1113 -1538.2253 -756.7798 -536.8492 4.5596 113.7552 0.7104 0.6840 -6.8014 -0.2035 -425.8324 -321.1081 -237.4116 -3.7138 -12.8978 -0.2459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1460753 5.579E-9 1.182E-5 -10.6354285,7.219624,3.4158045,1.916975,0.3921095,-2.0924162 C01 [X(B1F3H11O6)] 0.9235674 0.4952608 1.2995847 -0.000032356 -0.000030510 -0.000010331 0.000008680 -0.000007897 -0.000001301 0.000007073 -0.000012473 0.000005256 0.000014456 0.000001996 0.000005232 0.000020387 0.000003492 0.000018895 -0.000023297 0.000003284 -0.000004661 0.000003118 0.000006508 -0.000004124 -0.000009015 0.000003517 0.000005219 0.000011370 -0.000004835 -0.000028784 -0.000008122 0.000030185 -0.000001585 0.000007353 0.000007481 -0.000001075 0.000000068 -0.000003896 -0.000017594 -0.000004623 -0.000001087 0.000000254 0.000007516 -0.000002021 0.000003969 -0.000002390 -0.000001384 -0.000007077 -0.000002850 0.000002201 -0.000013004 -0.000009856 -0.000000920 -0.000008869 0.000000336 -0.000000870 0.000011962 0.000008716 0.000003692 0.000005800 -0.000009673 -0.000001941 0.000030959 0.000013110 0.000005479 0.000010861 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3883,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; Gaussian 16 GINC-CIBELES2-081 LAMSABHI Optimization acidity/ CONF8 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3882,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; Optimization acidity/ CONF8 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF8/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 1 1 1 1 5 5 6 7 7 8 8 9 10 10 10 11 12 12 16 18 20 2 3 4 5 6 9 16 18 20 12 16 20 11 13 14 18 13 15 17 19 21 1.4645 1.4222 1.4144 1.4275 0.9801 1.7411 1.8181 0.9822 1.8148 1.7832 0.985 0.988 0.986 1.8161 0.9651 1.7785 0.9822 0.9717 0.965 0.9715 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 11 11 13 8 8 13 6 6 8 7 7 11 7 7 9 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 9 9 13 14 14 13 15 15 8 17 17 11 19 19 9 21 21 105.7178 106.772 112.1129 109.3076 113.0785 109.5935 112.735 116.608 109.267 94.3603 105.0752 108.6843 104.4747 94.3365 103.8181 94.5682 109.2752 105.1568 103.9074 102.8198 100.2502 92.7268 111.5162 105.2136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 18 12 5 10 10 5 18 12 5 10 10 6 7 8 9 11 13 6 7 8 9 11 13 16 20 16 20 18 12 16 20 16 20 18 12 10 1 1 10 3 1 10 1 1 10 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1794 169.8819 174.0617 173.2535 172.424 181.1348 184.8943 175.5492 180.9324 175.6478 182.1933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 9 9 1 1 6 6 11 11 14 14 13 13 14 14 13 13 15 15 11 11 19 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 20 20 20 20 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 6 9 6 9 6 9 8 17 8 17 7 21 7 21 8 15 8 15 7 19 7 19 6 17 6 17 9 21 9 21 62.1469 -65.4464 -57.2578 175.1489 -179.4773 52.9293 -40.5174 67.1889 88.9577 -163.336 39.7864 -72.7244 -87.8503 159.6389 87.3569 -9.4234 -19.2499 -116.0302 -95.1006 10.3883 14.4673 119.9562 -89.0203 161.4253 15.4179 -94.1365 90.2817 -163.8336 -11.4344 94.4504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00099 0.00139 0.00185 0.00248 0.00290 0.00356 0.00459 0.00682 0.00783 0.00878 0.00982 0.01041 0.01163 0.01206 0.01231 0.01401 0.01491 0.01519 0.01628 0.01701 0.01825 0.01973 0.02141 0.02173 0.02259 0.02374 0.03067 0.03371 0.04332 0.06154 0.06300 0.06850 0.07507 0.08037 0.08198 0.09091 0.16149 0.17071 0.18430 0.22136 0.23240 0.27181 0.31271 0.39154 0.41830 0.44237 0.44463 0.45540 0.46467 0.47772 0.49081 0.49442 0.51288 0.52672 0.52699 0.52769 Angle between quadratic step and forces= 56.65 degrees. 1 2 3 0.00101790 0.00000102 0.00000000 0.00000103 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.76744 2.68765 2.67289 2.69762 1.85210 3.29023 3.43579 1.85605 3.42952 3.36967 1.86129 1.86711 1.86327 3.43188 1.82376 3.36097 1.85609 1.83619 1.82362 1.83594 1.82338 1.84512 1.86352 1.95674 1.90778 1.97359 1.91277 1.96760 2.03519 1.90707 1.64690 1.83391 1.89690 1.82343 1.64648 1.81197 1.65053 1.90721 1.83533 1.81353 1.79454 1.74970 1.61839 1.94633 1.83632 3.06054 2.93528 2.96500 3.03795 3.02384 3.00937 3.16140 3.22701 3.06391 3.15787 3.06563 3.17987 1.08467 -1.14226 -0.99934 3.05692 -3.13247 0.92379 -0.70716 1.17267 1.55260 -2.85075 0.69440 -1.26928 -1.53328 2.78622 1.52467 -0.16447 -0.33597 -2.02511 -1.65982 0.18131 0.25250 2.09363 -1.55370 2.81740 0.26909 -1.64299 1.57571 -2.85943 -0.19957 1.64847 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00011 0.00008 -0.00003 -0.00039 0.00037 -0.00007 0.00097 0.00068 -0.00005 0.00003 -0.00003 -0.00071 0.00000 0.00042 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00007 0.00013 -0.00007 0.00003 -0.00009 -0.00000 0.00151 0.00069 -0.00002 0.00312 -0.00109 0.00003 -0.00002 -0.00000 0.00019 -0.00002 0.00052 0.00006 -0.00069 -0.00140 0.00076 0.00005 -0.00067 -0.00011 0.00018 0.00094 -0.00032 0.00049 -0.00026 0.00021 -0.00001 -0.00045 0.00014 0.00077 0.00119 -0.00089 0.00130 -0.00078 0.00116 -0.00092 -0.00066 -0.00071 0.00021 0.00016 0.00111 0.00061 -0.00036 -0.00086 0.00020 0.00027 -0.00052 -0.00045 -0.00058 -0.00066 0.00291 0.00283 0.00086 0.00063 0.00078 0.00055 -0.00109 -0.00161 -0.00041 -0.00093 0.00008 -0.00006 -0.00011 0.00008 -0.00003 -0.00039 0.00037 -0.00007 0.00097 0.00068 -0.00005 0.00003 -0.00003 -0.00071 0.00000 0.00042 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00007 0.00013 -0.00007 0.00003 -0.00010 -0.00000 0.00151 0.00069 -0.00003 0.00312 -0.00109 0.00003 -0.00002 -0.00000 0.00019 -0.00002 0.00052 0.00006 -0.00069 -0.00140 0.00076 0.00005 -0.00067 -0.00011 0.00018 0.00094 -0.00032 0.00049 -0.00026 0.00021 -0.00001 -0.00045 0.00014 0.00077 0.00119 -0.00089 0.00130 -0.00078 0.00116 -0.00092 -0.00066 -0.00071 0.00021 0.00016 0.00111 0.00061 -0.00036 -0.00086 0.00020 0.00027 -0.00052 -0.00046 -0.00058 -0.00066 0.00291 0.00283 0.00086 0.00063 0.00078 0.00055 -0.00109 -0.00161 -0.00041 -0.00093 2.76751 2.68758 2.67278 2.69770 1.85206 3.28984 3.43616 1.85598 3.43049 3.37036 1.86124 1.86714 1.86324 3.43118 1.82376 3.36138 1.85611 1.83617 1.82362 1.83595 1.82337 1.84512 1.86352 1.95667 1.90791 1.97352 1.91279 1.96750 2.03519 1.90857 1.64759 1.83388 1.90002 1.82234 1.64651 1.81194 1.65053 1.90740 1.83531 1.81405 1.79460 1.74901 1.61698 1.94709 1.83637 3.05987 2.93517 2.96518 3.03889 3.02353 3.00985 3.16114 3.22723 3.06391 3.15741 3.06578 3.18065 1.08586 -1.14315 -0.99804 3.05614 -3.13131 0.92287 -0.70782 1.17195 1.55282 -2.85060 0.69552 -1.26867 -1.53364 2.78537 1.52487 -0.16420 -0.33649 -2.02556 -1.66040 0.18065 0.25541 2.09646 -1.55283 2.81804 0.26987 -1.64244 1.57463 -2.86104 -0.19998 1.64754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.003216 0.001018 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.259768e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 657.4930195319 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206419902 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.464464 0.000000 1.422241 2.301281 0.000000 1.414432 2.311001 2.313798 0.000000 1.427521 2.399245 2.377455 2.322207 0.000000 2.019851 2.658948 2.614811 3.194197 0.980087 0.000000 3.528391 3.089724 4.906782 3.694340 3.258962 3.620021 0.000000 3.519971 3.315032 3.766297 4.883192 3.021786 2.135655 4.403225 0.000000 2.701057 3.180997 3.979796 2.981518 1.741116 2.262345 2.107227 3.869260 0.000000 5.121124 4.127842 6.063489 5.954485 4.854127 4.537036 3.159066 3.661795 4.406488 0.000000 4.524115 3.550808 5.609424 5.193444 4.324467 4.195771 2.228819 3.795166 3.722235 0.985998 0.000000 3.749546 2.836324 4.092048 4.993348 3.806278 3.237104 4.160551 1.783154 4.449906 2.792329 2.987408 0.000000 4.143895 3.149547 4.751368 5.263864 4.054895 3.553919 3.675293 2.240511 4.300789 1.816075 2.131338 0.982199 0.000000 5.427494 4.644598 6.399414 6.283990 4.904154 4.518708 3.323032 3.665821 4.304013 0.965093 1.548736 3.243347 2.313545 0.000000 2.904947 1.880200 3.322957 4.092412 3.210977 2.845116 3.684886 2.094229 3.953367 3.094318 2.973806 0.971668 1.537770 3.627644 0.000000 3.601740 3.778336 3.807732 4.920844 2.796020 1.818140 4.671229 0.984952 3.695363 4.342754 4.406924 2.756316 3.137488 4.181288 2.935637 0.000000 3.910143 4.204538 3.758909 5.260045 3.266546 2.322772 5.525223 1.548687 4.442277 5.170852 5.267102 3.201511 3.780659 5.063168 3.377428 0.965020 0.000000 3.681869 2.856783 4.971797 3.909226 3.720012 4.007036 0.982181 4.457267 2.924158 2.758686 1.778547 3.816209 3.292198 3.194386 3.325058 4.915960 5.733599 0.000000 2.876010 1.908117 4.092745 3.210935 3.180025 3.488307 1.527096 3.995891 2.846283 3.042020 2.173033 3.299669 3.006284 3.578551 2.628242 4.496493 5.216958 0.971537 0.000000 3.586577 3.858682 4.920923 3.690273 2.725681 3.170376 1.814826 4.524522 0.988031 4.343516 3.611749 4.972135 4.638826 4.155652 4.546275 4.396767 5.221635 2.781185 3.027205 0.000000 3.888698 4.320056 5.221851 3.641452 3.163811 3.796886 2.347146 5.372518 1.551634 5.201191 4.401161 5.805861 5.512603 5.056289 5.288515 5.200474 5.964718 3.288367 3.527388 0.964890 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.0295,-.3065;-.5864,.0931,-1.2827;-2.4885,1.1689,-.5612;-2.4129,-1.1435,-.5931;-1.1931,-.0247,1.0356;-.681,.7725,1.2863;1.0868,-2.1354,.0518;.8537,2.1899,.843;-.2968,-1.4481,1.4849;3.4428,-.0804,-.4025;2.7679,-.7892,-.5222;1.5285,1.9162,-.7847;2.2609,1.2774,-.6426;3.6841,-.1187,.5312;.7884,1.3592,-1.0783;.3942,2.1748,1.7141;-.1312,2.984,1.7362;1.4147,-1.8978,-.843;.7456,-1.2675,-1.1574;.2879,-2.2205,1.6792;-.3061,-2.9782,1.7425; 0.9195945 0.6548760 0.5389627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146075348370 -783.146075348 1 7.806436544405e+02 -3.188300947310e+03 9.670294534444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.24D+01 1.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.92D+00 1.64D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.82D-02 2.12D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.02D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.09D-07 3.97D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.63D-10 1.27D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.04D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.89D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.938 0.073 86.468 -0.137 0.360 82.690 80.184 0.079 81.592 0.436 -0.054 77.247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3177.900S Wed Jun 28 09:14:34 2023 -24.63872 -24.63095 -24.62892 -19.12077 -19.12060 -19.11887 -19.11652 -19.11614 -19.09887 -6.84186 -1.18521 -1.14332 -1.13994 -1.01858 -1.01283 -1.00949 -0.99853 -0.99530 -0.98312 -0.56266 -0.53188 -0.53033 -0.52938 -0.52651 -0.52264 -0.50842 -0.48849 -0.48193 -0.43362 -0.41965 -0.41109 -0.40630 -0.40131 -0.39603 -0.39253 -0.39068 -0.37302 -0.37218 -0.36009 -0.34773 -0.32238 -0.31946 -0.31834 -0.31656 -0.31414 -0.30578 -0.00079 0.02697 0.02845 0.03471 0.06411 0.08327 0.09549 0.09776 0.11099 0.12287 0.13514 0.14074 0.14292 0.15552 0.15832 0.16622 0.17037 0.18699 0.19213 0.19481 0.19916 0.20827 0.21830 0.22495 0.23073 0.23895 0.24382 0.24882 0.25088 0.25348 0.26275 0.27150 0.27488 0.28284 0.28742 0.29056 0.29768 0.29961 0.30841 0.31577 0.31842 0.33652 0.34246 0.35927 0.36076 0.38990 0.39421 0.40590 0.41174 0.42882 0.46553 0.47946 0.48388 0.50862 0.52150 0.52833 0.52923 0.54720 0.55818 0.56949 0.57623 0.58944 0.59903 0.61100 0.62547 0.65047 0.67082 0.69208 0.69810 0.77072 0.94818 0.96396 0.97519 0.98457 0.99102 0.99410 1.00004 1.01457 1.02155 1.04244 1.04567 1.06316 1.07029 1.08418 1.09401 1.10183 1.10458 1.12559 1.17290 1.20683 1.22741 1.24082 1.24905 1.27517 1.29138 1.30915 1.32936 1.33012 1.34283 1.35394 1.36051 1.36227 1.37478 1.38182 1.39279 1.40229 1.41576 1.41625 1.43983 1.44476 1.45531 1.46166 1.49095 1.50211 1.50650 1.51792 1.55079 1.55837 1.59860 1.61475 1.62707 1.65625 1.67570 1.69466 1.73712 1.74698 1.76590 1.79654 1.80117 1.82414 2.01289 2.03100 2.03513 2.03870 2.05301 2.08739 2.15888 2.20635 2.25071 2.28757 2.30044 2.31107 2.34065 2.37809 2.40584 2.44652 2.47759 2.59487 2.61716 2.62414 2.68733 2.70368 2.72963 2.75749 2.76266 2.78885 2.79767 2.82681 3.07600 3.07992 3.09482 3.10655 3.11001 3.12528 3.12683 3.13780 3.15769 3.16394 3.17703 3.18030 3.24403 3.31189 3.31713 3.33252 3.36594 3.36856 3.54182 3.69614 3.70908 3.71782 3.73194 3.74443 3.79087 3.81091 3.81600 3.82482 3.85112 3.86274 3.87183 3.88947 3.89989 3.91501 3.92326 3.93147 3.94707 3.95437 3.97649 4.10233 4.21342 4.23792 4.36320 4.64215 4.66478 5.01647 5.01702 5.02459 5.02726 5.04583 5.11395 5.32551 5.36796 5.38797 5.39398 5.44598 5.46675 5.64335 5.66474 5.67945 5.68406 5.69032 5.70871 6.32470 6.32686 6.34059 6.40988 6.42207 6.46058 6.49858 6.60150 6.64713 14.55627 49.88119 49.89525 49.90359 49.92795 49.94066 49.97932 66.84500 66.84798 66.87055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.952423 -0.496660 -0.462253 -0.459030 -0.888858 0.449571 0.383863 0.404328 0.413271 -0.733571 0.411081 -0.737909 0.414877 0.310266 0.306284 -0.748392 0.316661 -0.700671 0.298136 -0.751427 0.318010 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.952423 -0.496660 -0.462253 -0.459030 -0.439288 -0.012223 -0.016748 -0.027403 -0.018673 -0.020146 -1.00000 1.00241350e+00 2.83326802e-02 1.33474538e+00 8.59380610e+01 7.29813418e-02 8.64678675e+01 -1.36956377e-01 3.60149610e-01 8.26903716e+01 -11.0762 -4.8242 -0.0008 -0.0006 0.0005 10.8426 26.6438 33.7316 38.7892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4855 33.4263 38.4040 51.7068 59.2444 69.7817 87.5527 141.1048 156.9311 163.5569 192.0569 197.5079 204.9715 237.7438 244.2709 254.6425 258.9095 284.5743 343.3694 365.8146 397.6759 414.4923 431.8094 463.5295 482.0276 496.0348 503.9340 513.1821 539.5183 561.5669 700.5660 722.4182 727.0939 734.1130 792.8132 812.4672 836.6943 863.1384 952.4448 1068.1721 1223.6256 1614.8116 1619.6879 1624.4523 1659.4623 1663.4511 3318.9761 3355.5902 3374.8902 3461.1821 3469.5615 3485.0858 3690.2647 3710.5006 3828.6479 3828.7019 3832.1157 8.8078 6.2231 6.8183 6.0594 6.9877 8.0026 10.1888 7.5164 7.3384 7.1080 6.1902 5.9139 7.4784 5.8168 4.4986 1.1994 1.1372 1.1268 7.2849 5.7446 1.0676 1.1817 1.1024 1.0738 1.9325 2.0349 4.3159 3.8397 1.3586 1.0637 1.0761 2.1307 1.6774 1.0833 1.0657 1.0694 1.0903 5.7251 5.4058 10.5989 1.2685 1.0727 1.0728 1.0719 1.0722 1.0705 1.0669 1.0651 1.0652 1.0644 1.0652 1.0675 1.0670 1.0661 1.0667 1.0667 1.0668 0.0036 0.0041 0.0059 0.0095 0.0145 0.0230 0.0460 0.0882 0.1065 0.1120 0.1345 0.1359 0.1851 0.1937 0.1582 0.0458 0.0449 0.0538 0.5061 0.4529 0.0995 0.1196 0.1211 0.1359 0.2646 0.2950 0.6458 0.5958 0.2330 0.1976 0.3112 0.6552 0.5225 0.3440 0.3947 0.4159 0.4497 2.5130 2.8893 7.1252 1.1191 1.6481 1.6582 1.6665 1.7397 1.7453 6.9243 7.0661 7.1485 7.5127 7.5549 7.6393 8.5607 8.6476 9.2127 9.2126 9.2301 1.8709 7.5050 4.5280 4.6766 4.2210 1.5241 0.8133 4.6922 22.6126 27.7080 48.0702 60.0016 23.7482 10.3125 118.2754 144.7102 171.5331 208.4723 27.0990 4.5715 111.5032 39.9129 191.8168 5.0973 56.8349 15.3017 46.7793 150.6497 86.5159 98.2855 491.7268 132.6664 109.2226 359.9042 332.2230 209.7691 67.8750 540.2946 539.1724 804.7180 188.1642 122.6763 158.6220 139.7369 104.1705 160.5470 934.8589 1226.3158 1633.1100 450.2336 795.4651 1225.4835 388.3638 550.0427 134.1717 100.0289 121.4146 0.03 0.00 0.03 -0.01 0.20 -0.00 -0.22 -0.18 0.02 0.26 -0.16 0.08 0.07 0.13 0.02 0.02 0.18 -0.03 -0.16 -0.01 -0.19 0.05 0.15 0.01 0.05 0.10 -0.04 -0.05 -0.21 0.14 -0.10 -0.14 -0.02 0.15 -0.02 0.08 0.08 -0.09 0.13 -0.17 -0.34 0.17 0.11 0.05 0.06 -0.04 0.23 -0.04 -0.04 0.23 -0.16 -0.16 -0.02 -0.20 -0.11 0.06 -0.16 -0.01 0.03 -0.12 -0.08 0.10 -0.07 -0.05 0.01 -0.04 0.01 0.04 0.03 -0.07 -0.02 -0.10 0.00 -0.02 -0.10 -0.14 0.02 -0.01 -0.15 0.01 0.02 0.03 0.09 0.05 0.00 -0.10 0.18 0.04 0.15 0.06 0.10 -0.12 -0.26 0.05 -0.09 -0.19 0.06 -0.07 0.20 0.08 -0.08 0.08 0.29 -0.22 -0.31 0.05 -0.03 0.16 -0.08 -0.08 0.14 -0.01 -0.03 0.11 -0.04 -0.02 -0.00 -0.03 -0.01 0.00 0.17 0.27 0.12 0.30 0.19 0.30 0.01 0.01 0.01 -0.02 -0.12 -0.04 0.15 0.11 0.05 -0.14 0.10 0.02 0.06 -0.05 -0.01 -0.02 -0.01 0.02 0.07 -0.06 -0.17 -0.15 0.07 -0.00 0.21 0.03 -0.05 -0.08 -0.08 0.20 -0.05 -0.08 -0.01 -0.07 -0.09 0.06 -0.07 -0.08 0.14 -0.25 -0.19 0.24 -0.05 -0.11 0.04 -0.20 0.14 -0.02 -0.27 0.09 -0.15 0.01 -0.10 -0.20 -0.01 -0.11 -0.17 0.30 0.10 -0.07 0.36 0.06 0.13 -0.07 -0.00 -0.03 -0.08 0.06 -0.04 -0.12 -0.03 -0.00 -0.03 -0.02 -0.05 -0.05 -0.01 -0.04 0.03 -0.06 -0.05 -0.00 0.09 -0.02 0.14 -0.16 -0.07 0.05 0.07 0.00 -0.05 0.01 0.27 -0.05 0.03 0.13 0.01 -0.00 -0.14 -0.01 -0.01 -0.06 -0.32 0.06 0.34 0.00 -0.00 -0.12 0.26 -0.26 -0.01 0.35 -0.20 0.20 -0.04 0.07 -0.04 -0.04 0.07 -0.03 0.16 0.17 0.05 0.27 0.10 0.20 -0.12 0.00 0.06 -0.10 -0.03 0.07 -0.10 0.01 0.03 -0.13 0.01 0.08 -0.13 0.03 0.06 -0.09 0.02 0.02 0.13 0.15 -0.06 0.01 -0.07 -0.08 -0.06 0.01 -0.09 0.34 -0.03 0.07 0.29 0.03 0.05 0.11 -0.21 -0.02 0.17 -0.13 0.01 0.28 -0.02 0.09 0.14 -0.28 0.02 -0.05 0.02 -0.11 -0.03 0.04 -0.23 0.19 0.20 -0.02 0.17 0.17 -0.05 -0.04 0.00 -0.18 -0.01 -0.03 -0.32 0.00 0.00 -0.02 -0.06 0.20 -0.08 -0.04 0.04 0.26 0.01 0.05 -0.19 0.10 -0.21 -0.06 0.04 -0.19 0.00 -0.04 0.03 0.14 -0.08 -0.02 -0.13 0.05 -0.17 0.11 0.07 -0.08 -0.01 0.00 -0.02 0.06 0.12 -0.02 -0.08 0.10 -0.04 -0.05 0.10 -0.04 -0.01 0.11 0.01 -0.11 -0.19 0.00 -0.19 -0.31 -0.08 -0.34 -0.10 0.10 0.14 -0.11 0.12 0.21 0.09 -0.11 0.22 0.14 -0.15 0.23 -0.01 -0.00 0.13 0.21 0.04 0.38 0.06 0.02 -0.01 0.04 0.02 -0.10 -0.29 -0.05 0.23 -0.18 -0.11 0.21 0.00 -0.07 -0.08 -0.06 -0.05 -0.17 -0.08 -0.03 0.01 -0.10 -0.01 -0.00 -0.07 -0.03 -0.05 0.16 0.19 -0.20 0.09 0.12 -0.13 -0.17 -0.00 0.02 0.12 0.22 -0.16 -0.13 -0.11 -0.21 -0.16 -0.13 -0.21 -0.01 -0.12 -0.10 0.03 -0.06 -0.06 0.03 0.03 -0.08 0.12 -0.03 -0.00 0.01 -0.08 -0.00 -0.01 -0.22 -0.04 0.11 -0.04 -0.11 -0.10 -0.05 0.14 0.04 -0.02 -0.01 0.06 -0.01 -0.06 -0.12 0.18 -0.10 0.06 0.02 0.04 -0.00 -0.04 0.07 -0.01 -0.03 -0.00 -0.14 0.10 -0.08 0.25 0.20 0.07 0.19 0.12 0.07 -0.02 -0.17 -0.01 0.25 0.29 -0.08 -0.05 -0.07 -0.03 -0.08 -0.08 -0.02 -0.23 0.34 -0.09 -0.29 0.36 0.08 -0.00 -0.04 0.08 -0.00 -0.04 0.05 -0.09 -0.02 -0.05 -0.15 -0.02 -0.07 -0.15 -0.02 0.03 -0.18 0.00 0.03 -0.01 -0.02 -0.07 0.02 -0.03 -0.11 0.13 -0.20 0.08 0.15 0.13 0.06 0.04 -0.05 -0.06 -0.04 0.05 -0.01 0.05 -0.04 0.03 0.32 0.26 0.08 0.20 0.12 0.09 0.11 0.01 -0.05 0.27 0.41 -0.05 0.05 0.08 0.01 0.03 0.06 -0.02 0.17 -0.28 0.07 0.18 -0.32 -0.01 0.05 -0.03 -0.04 0.05 -0.04 0.00 -0.08 -0.03 -0.03 0.03 -0.02 0.10 -0.03 -0.02 -0.09 -0.07 -0.00 -0.16 -0.18 -0.08 0.02 -0.16 -0.11 0.02 0.04 -0.03 -0.03 0.10 0.18 0.03 0.05 -0.32 0.13 0.02 -0.03 0.00 -0.02 0.01 -0.02 -0.04 -0.02 -0.03 -0.03 -0.01 -0.03 -0.04 -0.03 0.02 -0.06 -0.05 0.07 0.25 0.35 0.11 0.23 0.34 0.01 -0.06 0.10 -0.03 -0.11 0.11 0.11 0.15 -0.23 0.10 0.25 -0.32 0.08 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.01 0.01 -0.01 -0.03 0.02 0.02 0.00 -0.11 -0.19 -0.14 0.16 0.18 -0.01 0.02 0.06 0.34 -0.09 0.06 0.27 0.01 -0.04 -0.09 0.19 -0.22 -0.06 0.26 -0.21 0.01 -0.01 0.15 -0.08 0.11 -0.08 -0.09 0.00 0.18 -0.10 -0.01 0.35 -0.03 -0.12 -0.19 0.01 -0.04 -0.12 -0.08 -0.01 0.15 -0.17 0.07 0.31 -0.01 0.03 0.01 0.00 0.03 0.01 -0.03 0.01 -0.03 -0.00 0.02 0.02 -0.01 0.04 0.00 0.03 0.03 -0.03 0.05 -0.16 -0.27 0.09 -0.14 -0.16 0.02 -0.08 0.13 0.03 0.27 0.02 0.18 0.17 -0.08 0.04 -0.13 0.18 0.11 -0.06 0.17 0.09 0.13 -0.00 0.10 -0.17 0.10 0.04 -0.05 -0.17 0.08 -0.03 -0.24 -0.03 -0.11 -0.27 -0.03 -0.05 -0.15 -0.06 -0.10 0.25 -0.16 -0.01 0.43 0.01 -0.14 -0.01 0.01 -0.11 0.01 0.09 -0.06 0.23 -0.03 -0.07 -0.17 0.01 -0.22 0.01 -0.04 -0.21 0.02 -0.12 0.12 -0.10 0.08 0.05 -0.01 -0.24 0.33 -0.14 0.01 0.08 0.00 0.03 0.06 -0.03 0.05 -0.02 0.03 0.06 -0.01 0.05 0.03 0.03 -0.01 0.06 -0.03 0.03 0.14 0.17 0.03 0.05 0.11 -0.11 -0.03 0.01 -0.09 0.02 0.01 -0.21 -0.25 0.32 -0.03 -0.27 0.35 0.14 0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 0.01 0.00 0.02 -0.00 -0.07 0.04 0.05 0.13 0.03 -0.09 -0.03 0.00 0.33 0.01 0.01 0.04 -0.19 0.09 -0.05 -0.11 -0.00 -0.08 0.24 -0.21 -0.23 0.17 -0.29 -0.15 -0.43 0.30 0.02 0.13 -0.16 -0.04 -0.13 0.02 0.26 -0.11 0.03 0.17 0.13 0.06 -0.08 0.08 0.00 -0.09 -0.04 -0.01 0.10 -0.07 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.02 0.31 0.13 -0.11 0.01 0.01 -0.10 -0.01 0.02 0.05 -0.11 -0.20 -0.02 -0.14 -0.15 -0.21 -0.08 0.09 0.07 -0.14 0.02 0.03 -0.24 -0.35 0.01 -0.11 0.16 -0.02 0.03 -0.01 -0.08 0.05 -0.00 -0.03 0.28 0.11 -0.12 0.19 0.01 -0.15 -0.08 0.01 0.20 -0.07 -0.05 -0.48 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.13 -0.09 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.04 -0.03 -0.00 -0.04 -0.04 0.06 -0.01 0.01 -0.01 -0.03 -0.01 0.03 0.19 -0.14 -0.07 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.07 0.05 0.00 0.06 0.05 0.02 -0.01 -0.03 -0.05 -0.11 0.13 0.92 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.03 0.01 -0.06 0.05 -0.01 0.01 0.01 0.01 -0.04 0.04 0.04 0.00 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.03 0.17 0.70 -0.60 -0.18 0.04 -0.07 -0.02 -0.01 -0.00 0.02 0.03 0.02 0.13 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.03 -0.22 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.03 0.01 -0.01 -0.02 -0.00 0.01 0.00 -0.16 0.11 0.02 0.00 -0.02 0.00 -0.04 0.05 -0.03 0.05 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.06 0.06 0.01 0.01 0.00 -0.00 -0.06 -0.01 -0.04 0.71 0.47 0.46 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.05 0.03 0.01 0.01 -0.01 0.00 0.21 -0.01 0.22 -0.20 -0.18 -0.05 -0.23 0.17 -0.07 0.31 0.00 -0.11 0.30 0.05 -0.20 0.04 -0.08 -0.00 0.01 0.18 0.02 0.29 0.22 -0.09 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.02 0.01 -0.03 0.03 0.00 -0.03 -0.12 0.18 -0.03 -0.02 -0.01 0.04 0.02 0.24 -0.03 0.02 0.00 -0.03 0.09 0.15 0.00 0.02 -0.01 -0.32 0.26 -0.12 0.01 -0.04 -0.02 0.01 0.28 0.02 0.11 -0.03 -0.18 -0.11 -0.03 0.21 0.03 -0.28 -0.03 0.05 -0.34 0.08 -0.08 0.14 0.00 -0.07 0.09 -0.05 -0.36 -0.18 -0.09 -0.01 0.00 -0.00 0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.03 -0.04 0.02 0.00 0.04 -0.00 -0.04 0.00 0.06 -0.01 0.03 -0.02 0.28 0.21 0.25 0.02 -0.02 -0.01 0.13 0.03 -0.15 -0.06 0.07 -0.00 0.32 -0.22 0.05 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.06 0.03 0.02 -0.12 -0.09 -0.10 0.08 -0.15 0.05 0.18 0.13 0.02 -0.02 -0.03 0.01 0.04 -0.16 0.49 -0.00 0.00 0.00 -0.11 -0.15 -0.11 0.38 0.43 -0.08 -0.10 0.20 -0.10 -0.00 -0.00 0.01 0.07 0.05 -0.18 -0.00 0.00 -0.03 0.15 0.19 0.03 0.02 -0.00 0.02 -0.18 0.13 -0.15 0.02 0.02 -0.00 0.03 -0.05 -0.00 -0.04 -0.01 0.03 0.01 0.03 -0.01 0.02 0.04 -0.01 0.11 -0.01 -0.03 -0.17 0.16 -0.03 -0.03 0.12 -0.02 -0.43 -0.29 0.04 -0.01 -0.02 -0.00 0.00 -0.07 0.25 0.00 -0.00 0.00 -0.03 -0.05 -0.00 0.16 0.25 -0.04 -0.03 0.04 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.14 0.00 -0.00 -0.02 0.13 0.03 -0.22 -0.02 0.02 0.00 0.49 -0.37 0.08 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.01 0.09 -0.05 -0.05 -0.01 -0.06 -0.03 -0.26 0.51 -0.18 0.13 0.09 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 0.13 0.02 -0.02 0.01 0.00 -0.01 0.13 0.02 0.20 -0.01 0.03 -0.06 0.06 0.03 0.01 -0.04 -0.31 -0.23 0.56 0.00 0.00 -0.01 0.02 0.04 0.04 0.01 -0.01 0.01 -0.14 0.11 -0.05 -0.00 0.02 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.03 0.01 0.27 -0.18 0.04 -0.10 0.01 -0.06 -0.09 -0.07 -0.12 0.01 0.02 0.00 0.19 -0.12 -0.16 0.01 -0.02 0.01 -0.25 -0.31 0.05 -0.06 -0.10 0.02 -0.12 0.36 -0.36 0.00 0.01 0.00 -0.02 -0.01 0.08 -0.01 -0.01 -0.01 0.03 0.28 0.47 -0.02 0.02 -0.01 0.10 -0.07 0.01 -0.09 0.00 -0.03 -0.02 -0.01 0.09 0.00 0.11 0.01 0.03 -0.10 0.01 0.04 0.01 -0.11 0.07 0.00 -0.17 0.28 -0.26 -0.00 0.22 0.06 0.12 -0.11 -0.10 -0.20 -0.02 -0.02 0.00 -0.07 0.01 0.15 -0.01 0.01 -0.01 0.15 0.18 -0.09 0.11 0.11 -0.02 -0.02 -0.23 0.49 -0.01 -0.01 -0.01 0.05 0.03 -0.08 0.00 0.00 -0.03 -0.13 0.08 0.40 -0.02 0.02 0.00 0.14 -0.10 -0.02 0.04 0.07 -0.01 0.07 -0.05 -0.09 -0.08 -0.02 0.00 0.05 0.10 0.07 -0.06 -0.10 0.03 -0.10 -0.14 0.20 0.25 -0.28 -0.02 -0.15 -0.10 -0.09 0.01 -0.00 -0.16 -0.01 -0.03 -0.01 -0.16 0.07 0.21 -0.01 0.01 0.01 0.26 0.34 0.02 0.09 0.19 -0.02 0.28 -0.35 -0.05 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.01 -0.03 -0.18 -0.00 0.34 -0.01 0.02 0.00 -0.01 0.02 -0.06 0.04 -0.11 -0.05 0.15 0.11 -0.14 0.10 -0.14 0.14 -0.16 -0.04 0.03 -0.15 0.17 -0.01 -0.08 0.18 -0.17 0.19 -0.19 0.01 0.17 0.13 0.09 -0.08 -0.07 0.02 -0.01 0.00 0.00 0.07 -0.07 -0.04 -0.01 0.00 -0.02 0.07 0.08 -0.04 -0.02 -0.02 0.00 -0.07 -0.15 0.42 0.00 -0.01 -0.01 -0.07 -0.06 -0.01 -0.01 -0.01 -0.02 0.12 0.35 0.44 0.00 -0.00 -0.00 0.11 -0.09 -0.00 -0.05 0.03 -0.16 0.20 -0.02 0.03 -0.08 0.12 0.11 -0.00 -0.09 0.13 -0.10 -0.03 -0.20 -0.20 -0.01 -0.11 -0.30 0.24 -0.02 -0.21 -0.08 -0.12 0.17 0.08 0.04 0.01 0.01 -0.00 -0.02 0.04 -0.05 -0.01 -0.02 0.01 -0.08 -0.09 0.08 -0.05 -0.04 0.01 0.07 0.12 -0.42 0.02 0.01 0.01 -0.05 -0.04 0.04 -0.01 0.01 0.03 0.05 -0.17 -0.46 0.03 -0.03 0.01 -0.18 0.12 -0.00 0.00 0.03 -0.01 0.02 -0.04 -0.04 -0.05 0.02 -0.00 0.05 0.05 0.03 -0.04 -0.07 0.01 0.04 -0.12 0.03 -0.15 0.10 -0.01 0.29 0.21 0.15 0.08 0.06 0.03 -0.00 0.02 0.00 0.16 -0.11 -0.14 0.02 0.01 -0.02 -0.12 -0.17 -0.08 -0.05 -0.12 0.01 -0.33 0.11 0.64 -0.01 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.23 0.21 -0.05 0.01 -0.01 0.00 -0.10 0.08 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.06 0.04 0.03 -0.23 0.10 -0.04 -0.12 -0.11 -0.06 -0.00 0.01 0.09 -0.02 -0.00 -0.01 0.13 -0.12 -0.11 -0.01 0.01 0.00 0.18 0.25 0.07 -0.11 -0.06 0.02 0.23 -0.26 -0.11 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.03 0.01 0.52 0.57 0.08 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 0.02 0.57 -0.29 -0.25 -0.11 -0.09 -0.06 0.24 0.15 0.14 0.04 0.00 -0.10 -0.00 0.01 0.01 -0.07 0.08 -0.02 -0.02 -0.02 0.03 0.15 0.08 -0.45 0.02 -0.11 -0.00 0.09 0.02 -0.31 -0.02 0.00 -0.00 0.07 0.06 0.07 0.00 -0.00 0.01 0.06 0.05 -0.01 0.01 0.00 0.01 -0.04 0.03 -0.03 -0.06 -0.01 0.08 0.09 0.01 -0.08 -0.06 0.09 -0.03 -0.05 -0.09 -0.03 0.06 -0.02 0.11 -0.02 0.05 0.11 0.43 0.52 0.29 -0.00 0.05 -0.01 -0.01 0.06 0.29 -0.02 -0.00 0.02 0.07 -0.08 0.03 -0.00 -0.01 0.02 0.13 0.04 -0.45 0.11 0.03 -0.02 0.00 0.03 -0.06 0.00 0.00 -0.00 -0.04 -0.03 0.07 -0.01 -0.02 -0.02 -0.05 -0.01 0.06 -0.01 -0.01 -0.02 -0.05 0.03 0.11 -0.04 -0.01 0.06 0.07 0.00 -0.07 -0.04 0.07 -0.02 -0.04 -0.07 -0.03 0.03 0.00 0.09 0.31 -0.13 -0.04 -0.31 -0.42 -0.22 0.07 -0.05 0.05 -0.01 -0.01 -0.06 0.02 -0.00 -0.02 -0.08 0.08 -0.00 0.00 0.01 -0.03 -0.18 -0.06 0.64 -0.11 0.03 0.02 0.02 -0.03 -0.00 -0.01 -0.00 0.01 0.09 0.07 -0.10 0.01 0.01 0.02 -0.01 -0.03 -0.02 0.00 0.02 0.01 0.04 -0.02 -0.09 0.01 -0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.01 0.02 0.01 -0.03 0.01 -0.01 0.35 -0.19 -0.18 0.33 0.44 0.23 0.11 -0.01 0.07 0.05 0.03 0.00 -0.01 -0.01 -0.01 0.18 -0.19 0.03 -0.01 0.01 -0.02 -0.09 0.03 0.51 0.02 0.18 -0.01 0.10 -0.12 -0.05 -0.01 -0.00 0.01 0.10 0.07 -0.08 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.00 -0.02 -0.01 -0.09 0.06 0.08 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 0.05 -0.09 -0.09 -0.05 -0.15 -0.10 -0.08 0.06 -0.08 -0.49 -0.03 0.01 0.01 0.54 -0.50 -0.13 0.00 0.01 0.01 0.08 0.06 -0.16 0.03 0.04 -0.01 0.04 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.02 -0.12 -0.18 -0.15 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.03 -0.02 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.05 -0.06 -0.28 -0.11 0.09 0.06 0.05 -0.11 0.12 0.76 -0.01 0.00 0.00 0.33 -0.30 -0.08 -0.01 0.00 0.00 0.04 0.05 -0.02 0.01 0.03 -0.00 0.07 -0.06 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.19 -0.15 0.07 -0.00 0.01 -0.02 0.04 -0.02 -0.05 -0.05 -0.00 0.04 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.37 0.22 0.04 -0.02 0.01 -0.00 0.57 0.40 0.30 0.01 -0.04 -0.18 -0.00 -0.00 -0.00 0.08 -0.08 -0.01 -0.02 -0.01 0.00 0.01 0.06 0.14 -0.01 0.03 -0.00 0.15 -0.05 -0.34 -0.00 -0.01 -0.02 -0.07 -0.06 0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.00 -0.00 0.01 0.02 -0.02 0.01 0.53 0.00 -0.26 -0.06 0.00 0.06 -0.11 0.11 -0.01 -0.11 -0.11 -0.01 0.01 0.01 0.12 -0.25 0.07 0.45 0.06 0.02 0.03 0.31 0.22 0.16 0.03 -0.05 -0.32 0.00 -0.00 -0.00 -0.03 0.03 0.01 -0.02 -0.01 -0.01 0.01 0.04 0.09 -0.01 0.01 0.00 0.05 -0.05 -0.03 -0.00 -0.01 -0.02 -0.04 -0.03 0.00 -0.01 0.01 -0.00 0.05 0.06 0.04 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.04 0.58 -0.02 0.00 -0.03 0.01 0.08 -0.14 0.03 -0.07 -0.15 -0.03 0.00 -0.01 -0.03 0.15 -0.31 0.62 -0.01 -0.00 -0.01 0.15 0.09 0.07 -0.02 0.04 0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.04 0.03 -0.01 0.39 -0.02 0.73 -0.01 -0.00 -0.03 -0.05 0.05 -0.04 -0.05 -0.05 -0.05 -0.14 0.01 -0.38 0.03 -0.26 0.21 0.00 0.01 0.00 0.03 0.02 0.01 0.01 -0.05 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.08 0.07 -0.02 -0.06 -0.11 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.06 -0.04 0.16 -0.35 0.90 -0.00 0.00 -0.00 0.08 0.04 0.04 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.34 0.68 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.05 0.04 0.23 0.15 -0.57 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.03 0.03 0.11 -0.08 0.02 0.00 0.00 0.00 0.60 0.47 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.05 0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.07 0.02 -0.11 -0.06 -0.00 -0.01 0.47 -0.37 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 -0.00 0.01 -0.00 0.04 0.03 -0.00 0.02 0.04 -0.05 0.07 -0.18 0.74 0.00 0.01 0.00 -0.08 -0.10 -0.04 -0.38 -0.47 0.08 0.07 -0.10 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.03 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.56 -0.43 0.08 -0.00 0.00 -0.00 -0.13 -0.09 0.05 0.00 0.00 -0.00 0.01 -0.02 0.06 -0.00 -0.01 -0.00 0.10 0.13 0.05 -0.03 -0.03 0.01 -0.09 0.12 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.03 0.32 0.07 -0.54 0.01 0.00 -0.00 -0.08 0.07 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.11 -0.02 0.00 -0.02 -0.00 0.02 0.02 -0.01 -0.00 0.00 -0.01 0.04 -0.06 0.13 -0.00 -0.06 -0.01 0.42 0.54 0.21 -0.07 -0.07 0.01 -0.37 0.51 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.09 -0.03 0.13 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.09 0.15 0.05 -0.06 -0.06 0.19 0.06 0.00 -0.11 -0.54 0.73 -0.17 0.01 0.01 0.00 -0.12 -0.12 -0.02 -0.00 0.00 -0.00 0.05 -0.04 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.04 -0.04 0.01 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.05 0.04 -0.14 -0.16 -0.00 0.30 -0.15 0.21 -0.05 -0.04 -0.04 -0.00 0.55 0.59 0.12 0.01 -0.01 0.00 -0.25 0.20 -0.05 -0.03 -0.01 -0.07 0.03 0.01 0.01 0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.00 0.00 0.01 0.03 -0.04 0.02 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.11 -0.17 -0.06 -0.04 -0.04 0.13 -0.41 -0.01 0.74 -0.03 0.05 -0.01 0.02 0.02 0.00 -0.28 -0.30 -0.06 0.00 -0.01 0.00 -0.13 0.10 -0.02 0.01 0.01 0.03 0.06 0.03 0.02 0.02 0.00 -0.05 0.05 -0.06 -0.02 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.09 -0.13 -0.04 0.16 0.14 -0.49 -0.11 0.00 0.20 -0.08 0.11 -0.02 -0.00 -0.00 -0.00 0.04 0.05 0.01 -0.04 0.03 -0.01 0.60 -0.48 0.12 0.00 -0.00 0.02 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.03 0.02 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.21 -0.32 -0.11 -0.23 -0.20 0.69 -0.00 0.00 0.01 0.04 -0.05 0.01 -0.01 -0.01 -0.00 0.21 0.23 0.05 -0.02 0.02 -0.00 0.32 -0.26 0.06 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.04 -0.01 0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.45 0.69 0.23 -0.07 -0.06 0.21 -0.15 -0.00 0.26 0.11 -0.15 0.03 -0.00 -0.01 -0.00 0.08 0.08 0.02 -0.01 0.01 -0.00 0.21 -0.17 0.04 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.02 0.02 -0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 -0.04 -0.03 -0.02 0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.66 0.47 0.27 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.34 0.33 -0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.00 0.04 0.01 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.02 -0.03 0.00 0.01 -0.00 0.02 0.39 0.28 0.16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.03 0.03 -0.02 0.58 -0.55 0.30 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.00 -0.06 0.04 0.05 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.25 -0.02 0.92 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.17 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.05 0.03 -0.01 0.01 0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.01 -0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 0.57 0.76 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.04 -0.05 -0.01 -0.55 0.83 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 175.06008 1962.54024 2755.85181 3348.54586 0.99982 0.00268 -0.01887 -0.00266 1.0 0.0011 0.01887 -0.00105 0.99982 asymmetric 1 0.04413 0.03143 0.02587 0.91959 0.65488 0.53896 389903.4 38.11 48.09 55.25 74.39 85.24 100.40 125.97 203.02 225.79 235.32 276.33 284.17 294.91 342.06 351.45 366.37 372.51 409.44 494.03 526.33 572.17 596.36 621.28 666.92 693.53 713.68 725.05 738.35 776.25 807.97 1007.96 1039.40 1046.13 1056.22 1140.68 1168.96 1203.82 1241.86 1370.36 1536.86 1760.52 2323.35 2330.37 2337.22 2387.60 2393.34 4775.27 4827.95 4855.71 4979.87 4991.93 5014.26 5309.47 5338.58 5508.57 5508.65 5513.56 0.148506 0.167084 0.168029 0.100915 -782.997569 -782.978991 -782.978047 -783.045160 104.847 62.592 141.252 0.000 0.000 0.000 0.889 2.981 41.387 0.889 2.981 31.272 103.070 56.631 68.593 1 0.593 1.985 6.077 2 0.594 1.983 5.615 3 0.594 1.982 5.340 4 0.596 1.977 4.751 5 0.597 1.974 4.482 6 0.598 1.969 4.160 7 0.601 1.958 3.714 8 0.615 1.912 2.789 9 0.621 1.895 2.586 10 0.623 1.887 2.508 11 0.634 1.851 2.208 12 0.637 1.843 2.156 13 0.640 1.833 2.088 14 0.656 1.783 1.820 15 0.660 1.772 1.772 16 0.665 1.755 1.698 17 0.668 1.748 1.669 18 0.683 1.702 1.506 19 0.722 1.589 1.196 20 0.739 1.543 1.097 21 0.764 1.475 0.971 22 0.778 1.439 0.911 23 0.793 1.401 0.853 24 0.821 1.331 0.756 25 0.838 1.290 0.705 26 0.852 1.259 0.668 27 0.859 1.241 0.648 28 0.868 1.221 0.626 29 0.895 1.163 0.566 30 0.917 1.114 0.521 0.382160e-46 -46.417755 -106.880831 0.776901e+22 21.890365 50.404429 0.275549e-60 -60.559801 -139.444095 1 0.781877e+01 0.893138 2.056527 2 0.619274e+01 0.791883 1.823378 3 0.538820e+01 0.731444 1.684211 4 0.399731e+01 0.601768 1.385621 5 0.348591e+01 0.542316 1.248728 6 0.295563e+01 0.470650 1.083712 7 0.234934e+01 0.370947 0.854136 8 0.144059e+01 0.158542 0.365056 9 0.128945e+01 0.110404 0.254214 10 0.123469e+01 0.091558 0.210819 11 0.104130e+01 0.017578 0.040474 12 0.101051e+01 0.004541 0.010457 13 0.970925e+00 -0.012814 -0.029506 14 0.825600e+00 -0.083230 -0.191645 15 0.801144e+00 -0.096290 -0.221715 16 0.764754e+00 -0.116478 -0.268201 17 0.750592e+00 -0.124596 -0.286893 18 0.673970e+00 -0.171359 -0.394569 19 0.539617e+00 -0.267914 -0.616895 20 0.499097e+00 -0.301815 -0.694955 21 0.448955e+00 -0.347797 -0.800832 22 0.425401e+00 -0.371202 -0.854723 23 0.402938e+00 -0.394762 -0.908973 24 0.365868e+00 -0.436676 -1.005484 25 0.346360e+00 -0.460472 -1.060276 26 0.332498e+00 -0.478212 -1.101123 27 0.324999e+00 -0.488118 -1.123933 28 0.316496e+00 -0.499631 -1.150443 29 0.293793e+00 -0.531958 -1.224879 30 0.276343e+00 -0.558552 -1.286114 0.560170e+08 7.748320 17.841166 1 0.833474e+01 0.920892 2.120432 2 0.671289e+01 0.826910 1.904030 3 0.591135e+01 0.771686 1.776874 4 0.452846e+01 0.655950 1.510381 5 0.402158e+01 0.604397 1.391675 6 0.349762e+01 0.543773 1.252084 7 0.290196e+01 0.462692 1.065387 8 0.202490e+01 0.306403 0.705519 9 0.188299e+01 0.274849 0.632863 10 0.183209e+01 0.262946 0.605456 11 0.165513e+01 0.218831 0.503877 12 0.162745e+01 0.211506 0.487012 13 0.159211e+01 0.201972 0.465058 14 0.146520e+01 0.165898 0.381993 15 0.144437e+01 0.159678 0.367672 16 0.141370e+01 0.150357 0.346211 17 0.140188e+01 0.146711 0.337815 18 0.133919e+01 0.126841 0.292063 19 0.123565e+01 0.091897 0.211600 20 0.120647e+01 0.081516 0.187697 21 0.117198e+01 0.068921 0.158697 22 0.115648e+01 0.063138 0.145381 23 0.114215e+01 0.057724 0.132914 24 0.111956e+01 0.049049 0.112939 25 0.110825e+01 0.044637 0.102780 26 0.110046e+01 0.041575 0.095730 27 0.109634e+01 0.039946 0.091980 28 0.109175e+01 0.038124 0.087783 29 0.107993e+01 0.033394 0.076893 30 0.107128e+01 0.029905 0.068858 0.100000e+01 0.000000 0.000000 0.910405e+08 7.959235 18.326815 0.152339e+07 6.182811 14.236448 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5479 0.0720 3.3926 4.2434 -93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415 -14.2608 11.1378 3.1231 0.1440 2.5013 -0.0415 11.6269 1.3134 -18.9566 -28.6318 -3.4874 41.5498 -11.8042 0.1692 31.9039 -0.1113 -1538.2253 -756.7797 -536.8491 4.5596 113.7552 0.7104 0.6840 -6.8014 -0.2035 -425.8324 -321.1081 -237.4116 -3.7138 -12.8978 -0.2459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1460753 1.116E-9 1.182E-5 0.1485064 0.1670844 -782.978991 -782.9780468 -783.0451601 -10.6354279,7.2196239,3.415804,1.9169753,0.3921088,-2.0924164 C01 [X(B1F3H11O6)] 0.9235672 0.4952609 1.2995849 2.3672939 0.0019217 0.1042644 -0.0112132 2.2429402 0.0787125 0.0519996 0.0742905 2.4396481 -1.2696963 0.1473098 0.2929668 0.1525454 -0.7767503 -0.0688175 0.3236902 -0.0921972 -0.9128236 -0.8336518 0.2563542 -0.2354037 0.2718099 -0.9405999 0.268963 -0.2527474 0.2683673 -0.8782475 -0.8734598 -0.3474 0.0150615 -0.366247 -1.07712 0.0322955 0.0208744 0.0275807 -0.6165286 -1.1071922 -0.0843329 -0.2730629 -0.096906 -1.2817582 -0.1084717 -0.2760231 -0.1185538 -1.4717967 0.6193742 0.2664625 -0.0108929 0.27545 0.7961452 0.0174112 0.0029795 0.0484885 0.3527223 0.4899666 -0.0303996 -0.2007475 -0.0224282 0.4232272 0.0853392 -0.2549543 0.1127998 0.8210451 0.5789291 -0.1431116 -0.2276321 -0.1552597 0.5624961 0.293257 -0.2182508 0.2769828 0.6741147 0.4317604 -0.2123033 0.1700622 -0.2378657 0.7563236 -0.309598 0.1842221 -0.3004415 0.6826335 -1.1581227 -0.0257876 -0.1258976 -0.0260712 -1.0933979 0.0705285 -0.1257662 0.1014278 -0.6821019 0.8319574 0.3072476 -0.0038296 0.3058059 0.6761755 -0.0117815 0.0280864 0.0187365 0.3445689 -1.1015571 0.1685807 0.0220986 0.1676364 -0.9064896 -0.0799876 0.0257165 -0.0584608 -1.0821118 0.6533962 -0.2635647 0.1768254 -0.2115245 0.5626762 -0.1364875 0.1781676 -0.1744054 0.5442622 0.4113699 -0.0189594 0.0426446 -0.0209703 0.4059928 0.0187824 0.0009617 -0.0248816 0.2700114 0.6104634 0.1399874 -0.0475921 0.1115141 0.4116543 -0.0143448 -0.0164878 0.0179719 0.4285749 -1.028484 -0.0949867 0.1214518 -0.1156081 -1.0277132 -0.2149051 0.1405339 -0.2467902 -0.8566107 0.4019046 0.0274012 0.0100033 0.0465791 0.3542196 0.0413474 -0.0214823 0.0863274 0.3292077 -1.024102 -0.1801106 0.0781659 -0.1664451 -0.9690513 -0.0053229 0.0705639 -0.0193222 -1.0607996 0.4691432 -0.0662863 0.0505891 -0.0825632 0.5072646 -0.0451551 0.1221169 -0.0935652 0.4374314 -0.7442673 0.2158679 0.0216035 0.1928744 -1.0091612 0.0655746 0.0289908 0.0754223 -1.1826366 0.2749742 -0.0638905 0.0193215 -0.011113 0.3829263 0.0226604 -0.0131918 0.0202223 0.4194366 85.954651|0.1162573|86.1491362|0.0365135|-1.0920127|82.9925128 -0.000032390 -0.000030508 -0.000010274 0.000008720 -0.000007916 -0.000001345 0.000007060 -0.000012450 0.000005234 0.000014451 0.000001987 0.000005229 0.000020401 0.000003507 0.000018911 -0.000023306 0.000003269 -0.000004666 0.000003116 0.000006509 -0.000004122 -0.000009010 0.000003510 0.000005211 0.000011365 -0.000004825 -0.000028792 -0.000008124 0.000030185 -0.000001586 0.000007354 0.000007480 -0.000001076 0.000000061 -0.000003899 -0.000017591 -0.000004624 -0.000001087 0.000000252 0.000007516 -0.000002020 0.000003970 -0.000002380 -0.000001379 -0.000007077 -0.000002847 0.000002202 -0.000012992 -0.000009861 -0.000000914 -0.000008872 0.000000333 -0.000000872 0.000011961 0.000008722 0.000003692 0.000005801 -0.000009659 -0.000001941 0.000030961 0.000013102 0.000005469 0.000010863 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3883,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3882,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF8 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 657.4930195319 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206419902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.464464 0.000000 1.422241 2.301281 0.000000 1.414432 2.311001 2.313798 0.000000 1.427521 2.399245 2.377455 2.322207 0.000000 2.019851 2.658948 2.614811 3.194197 0.980087 0.000000 3.528391 3.089724 4.906782 3.694340 3.258962 3.620021 0.000000 3.519971 3.315032 3.766297 4.883192 3.021786 2.135655 4.403225 0.000000 2.701057 3.180997 3.979796 2.981518 1.741116 2.262345 2.107227 3.869260 0.000000 5.121124 4.127842 6.063489 5.954485 4.854127 4.537036 3.159066 3.661795 4.406488 0.000000 4.524115 3.550808 5.609424 5.193444 4.324467 4.195771 2.228819 3.795166 3.722235 0.985998 0.000000 3.749546 2.836324 4.092048 4.993348 3.806278 3.237104 4.160551 1.783154 4.449906 2.792329 2.987408 0.000000 4.143895 3.149547 4.751368 5.263864 4.054895 3.553919 3.675293 2.240511 4.300789 1.816075 2.131338 0.982199 0.000000 5.427494 4.644598 6.399414 6.283990 4.904154 4.518708 3.323032 3.665821 4.304013 0.965093 1.548736 3.243347 2.313545 0.000000 2.904947 1.880200 3.322957 4.092412 3.210977 2.845116 3.684886 2.094229 3.953367 3.094318 2.973806 0.971668 1.537770 3.627644 0.000000 3.601740 3.778336 3.807732 4.920844 2.796020 1.818140 4.671229 0.984952 3.695363 4.342754 4.406924 2.756316 3.137488 4.181288 2.935637 0.000000 3.910143 4.204538 3.758909 5.260045 3.266546 2.322772 5.525223 1.548687 4.442277 5.170852 5.267102 3.201511 3.780659 5.063168 3.377428 0.965020 0.000000 3.681869 2.856783 4.971797 3.909226 3.720012 4.007036 0.982181 4.457267 2.924158 2.758686 1.778547 3.816209 3.292198 3.194386 3.325058 4.915960 5.733599 0.000000 2.876010 1.908117 4.092745 3.210935 3.180025 3.488307 1.527096 3.995891 2.846283 3.042020 2.173033 3.299669 3.006284 3.578551 2.628242 4.496493 5.216958 0.971537 0.000000 3.586577 3.858682 4.920923 3.690273 2.725681 3.170376 1.814826 4.524522 0.988031 4.343516 3.611749 4.972135 4.638826 4.155652 4.546275 4.396767 5.221635 2.781185 3.027205 0.000000 3.888698 4.320056 5.221851 3.641452 3.163811 3.796886 2.347146 5.372518 1.551634 5.201191 4.401161 5.805861 5.512603 5.056289 5.288515 5.200474 5.964718 3.288367 3.527388 0.964890 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.0295,-.3065;-.5864,.0931,-1.2827;-2.4885,1.1689,-.5612;-2.4129,-1.1435,-.5931;-1.1931,-.0247,1.0356;-.681,.7725,1.2863;1.0868,-2.1354,.0518;.8537,2.1899,.843;-.2968,-1.4481,1.4849;3.4428,-.0804,-.4025;2.7679,-.7892,-.5222;1.5285,1.9162,-.7847;2.2609,1.2774,-.6426;3.6841,-.1187,.5312;.7884,1.3592,-1.0783;.3942,2.1748,1.7141;-.1312,2.984,1.7362;1.4147,-1.8978,-.843;.7456,-1.2675,-1.1574;.2879,-2.2205,1.6792;-.3061,-2.9782,1.7425; 0.9195945 0.6548760 0.5389627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146075348379 -783.146075348 1 7.806436502266e+02 -3.188300946960e+03 9.670294573084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT63.400S Wed Jun 28 09:14:43 2023 -24.63872 -24.63095 -24.62892 -19.12077 -19.12060 -19.11887 -19.11652 -19.11614 -19.09887 -6.84186 -1.18521 -1.14332 -1.13994 -1.01858 -1.01283 -1.00949 -0.99853 -0.99530 -0.98312 -0.56266 -0.53188 -0.53033 -0.52938 -0.52651 -0.52264 -0.50842 -0.48849 -0.48193 -0.43362 -0.41965 -0.41109 -0.40630 -0.40131 -0.39603 -0.39253 -0.39068 -0.37302 -0.37218 -0.36009 -0.34773 -0.32238 -0.31946 -0.31834 -0.31656 -0.31414 -0.30578 -0.00079 0.02697 0.02845 0.03471 0.06411 0.08327 0.09549 0.09776 0.11099 0.12287 0.13514 0.14074 0.14292 0.15552 0.15832 0.16623 0.17037 0.18699 0.19213 0.19481 0.19916 0.20827 0.21830 0.22495 0.23073 0.23895 0.24382 0.24882 0.25088 0.25348 0.26275 0.27150 0.27488 0.28284 0.28742 0.29056 0.29768 0.29961 0.30841 0.31577 0.31842 0.33652 0.34246 0.35927 0.36076 0.38990 0.39421 0.40590 0.41174 0.42882 0.46553 0.47946 0.48388 0.50862 0.52150 0.52833 0.52923 0.54720 0.55818 0.56949 0.57623 0.58944 0.59903 0.61100 0.62547 0.65047 0.67082 0.69208 0.69810 0.77072 0.94818 0.96396 0.97519 0.98457 0.99102 0.99410 1.00004 1.01457 1.02155 1.04244 1.04567 1.06316 1.07029 1.08418 1.09401 1.10183 1.10458 1.12559 1.17290 1.20683 1.22741 1.24082 1.24905 1.27517 1.29138 1.30915 1.32936 1.33012 1.34283 1.35394 1.36051 1.36227 1.37478 1.38182 1.39279 1.40229 1.41576 1.41625 1.43983 1.44476 1.45531 1.46166 1.49095 1.50211 1.50650 1.51792 1.55079 1.55837 1.59860 1.61475 1.62707 1.65625 1.67570 1.69466 1.73712 1.74698 1.76590 1.79654 1.80117 1.82414 2.01289 2.03100 2.03513 2.03870 2.05301 2.08739 2.15888 2.20635 2.25071 2.28757 2.30044 2.31107 2.34065 2.37809 2.40584 2.44652 2.47759 2.59487 2.61716 2.62414 2.68733 2.70368 2.72963 2.75749 2.76266 2.78885 2.79767 2.82681 3.07600 3.07992 3.09482 3.10655 3.11001 3.12528 3.12683 3.13780 3.15769 3.16394 3.17703 3.18030 3.24403 3.31189 3.31713 3.33252 3.36594 3.36856 3.54182 3.69614 3.70908 3.71782 3.73194 3.74443 3.79087 3.81091 3.81600 3.82482 3.85112 3.86274 3.87183 3.88947 3.89989 3.91501 3.92326 3.93147 3.94707 3.95437 3.97649 4.10233 4.21342 4.23792 4.36320 4.64215 4.66478 5.01647 5.01702 5.02459 5.02726 5.04583 5.11395 5.32551 5.36796 5.38797 5.39398 5.44598 5.46675 5.64335 5.66474 5.67945 5.68406 5.69032 5.70871 6.32470 6.32686 6.34059 6.40988 6.42207 6.46059 6.49858 6.60150 6.64713 14.55627 49.88119 49.89525 49.90359 49.92795 49.94066 49.97932 66.84500 66.84798 66.87055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.952423 -0.496660 -0.462253 -0.459030 -0.888859 0.449571 0.383863 0.404328 0.413271 -0.733571 0.411081 -0.737909 0.414877 0.310266 0.306284 -0.748392 0.316661 -0.700671 0.298136 -0.751427 0.318010 -1.00000 2.5479 0.0720 3.3926 4.2434 -93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415 -14.2608 11.1378 3.1231 0.1440 2.5013 -0.0415 11.6269 1.3134 -18.9566 -28.6318 -3.4874 41.5498 -11.8042 0.1692 31.9039 -0.1113 -1538.2253 -756.7798 -536.8492 4.5596 113.7552 0.7104 0.6840 -6.8014 -0.2035 -425.8324 -321.1081 -237.4116 -3.7138 -12.8978 -0.2459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1460753 RMSD=1.263e-09 Dipole=0.9235676,0.4952609,1.2995847 Quadrupole=-10.6354291,7.2196239,3.4158053,1.9169746,0.3921101,-2.0924159 PG=C01 [X(B1F3H11O6)] 0 -1.7250743629 -0.0605816711 -0.5455327782 0 -0.5795939492 -0.4382668046 -1.3761242379 0 -2.4283054745 0.9292348543 -1.2861404081 0 -2.5350379658 -1.2131951728 -0.4188100811 0 -1.3252342983 0.3882501158 0.7492618251 0 -0.7665531761 1.1928008842 0.7154466249 0 0.8322313071 -2.0523179612 0.848281492 0 0.8987895336 2.2449480932 -0.1095633902 0 -0.5720081672 -0.7911130246 1.7852337989 0 3.36613915 -0.4602304488 -0.1637776749 0 2.6450394655 -1.1242003343 -0.0572343122 0 1.6415762824 1.3242740224 -1.4438286474 0 2.3115965697 0.7549318519 -1.0060658272 0 3.5499328416 -0.143792631 0.729246265 0 0.8775876113 0.735438947 -1.5610211646 0 0.3904875951 2.594101426 0.6584543421 0 -0.0693907777 3.3735094948 0.3233442058 0 1.2285201558 -2.199534433 -0.038263962 0 0.6307217841 -1.7083691536 -0.6258672701 0 -0.0625834922 -1.4554269479 2.3100000831 0 -0.717636047 -2.0970563544 2.6103837259 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3882,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF8 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 657.4930195319 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206419902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.464464 0.000000 1.422241 2.301281 0.000000 1.414432 2.311001 2.313798 0.000000 1.427521 2.399245 2.377455 2.322207 0.000000 2.019851 2.658948 2.614811 3.194197 0.980087 0.000000 3.528391 3.089724 4.906782 3.694340 3.258962 3.620021 0.000000 3.519971 3.315032 3.766297 4.883192 3.021786 2.135655 4.403225 0.000000 2.701057 3.180997 3.979796 2.981518 1.741116 2.262345 2.107227 3.869260 0.000000 5.121124 4.127842 6.063489 5.954485 4.854127 4.537036 3.159066 3.661795 4.406488 0.000000 4.524115 3.550808 5.609424 5.193444 4.324467 4.195771 2.228819 3.795166 3.722235 0.985998 0.000000 3.749546 2.836324 4.092048 4.993348 3.806278 3.237104 4.160551 1.783154 4.449906 2.792329 2.987408 0.000000 4.143895 3.149547 4.751368 5.263864 4.054895 3.553919 3.675293 2.240511 4.300789 1.816075 2.131338 0.982199 0.000000 5.427494 4.644598 6.399414 6.283990 4.904154 4.518708 3.323032 3.665821 4.304013 0.965093 1.548736 3.243347 2.313545 0.000000 2.904947 1.880200 3.322957 4.092412 3.210977 2.845116 3.684886 2.094229 3.953367 3.094318 2.973806 0.971668 1.537770 3.627644 0.000000 3.601740 3.778336 3.807732 4.920844 2.796020 1.818140 4.671229 0.984952 3.695363 4.342754 4.406924 2.756316 3.137488 4.181288 2.935637 0.000000 3.910143 4.204538 3.758909 5.260045 3.266546 2.322772 5.525223 1.548687 4.442277 5.170852 5.267102 3.201511 3.780659 5.063168 3.377428 0.965020 0.000000 3.681869 2.856783 4.971797 3.909226 3.720012 4.007036 0.982181 4.457267 2.924158 2.758686 1.778547 3.816209 3.292198 3.194386 3.325058 4.915960 5.733599 0.000000 2.876010 1.908117 4.092745 3.210935 3.180025 3.488307 1.527096 3.995891 2.846283 3.042020 2.173033 3.299669 3.006284 3.578551 2.628242 4.496493 5.216958 0.971537 0.000000 3.586577 3.858682 4.920923 3.690273 2.725681 3.170376 1.814826 4.524522 0.988031 4.343516 3.611749 4.972135 4.638826 4.155652 4.546275 4.396767 5.221635 2.781185 3.027205 0.000000 3.888698 4.320056 5.221851 3.641452 3.163811 3.796886 2.347146 5.372518 1.551634 5.201191 4.401161 5.805861 5.512603 5.056289 5.288515 5.200474 5.964718 3.288367 3.527388 0.964890 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.0295,-.3065;-.5864,.0931,-1.2827;-2.4885,1.1689,-.5612;-2.4129,-1.1435,-.5931;-1.1931,-.0247,1.0356;-.681,.7725,1.2863;1.0868,-2.1354,.0518;.8537,2.1899,.843;-.2968,-1.4481,1.4849;3.4428,-.0804,-.4025;2.7679,-.7892,-.5222;1.5285,1.9162,-.7847;2.2609,1.2774,-.6426;3.6841,-.1187,.5312;.7884,1.3592,-1.0783;.3942,2.1748,1.7141;-.1312,2.984,1.7362;1.4147,-1.8978,-.843;.7456,-1.2675,-1.1574;.2879,-2.2205,1.6792;-.3061,-2.9782,1.7425; 0.9195945 0.6548760 0.5389627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146075348379 -783.146075348 1 7.806436502266e+02 -3.188300946960e+03 9.670294573084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT934.500S Wed Jun 28 09:16:55 2023 -24.63872 -24.63095 -24.62892 -19.12077 -19.12060 -19.11887 -19.11652 -19.11614 -19.09887 -6.84186 -1.18521 -1.14332 -1.13994 -1.01858 -1.01283 -1.00949 -0.99853 -0.99530 -0.98312 -0.56266 -0.53188 -0.53033 -0.52938 -0.52651 -0.52264 -0.50842 -0.48849 -0.48193 -0.43362 -0.41965 -0.41109 -0.40630 -0.40131 -0.39603 -0.39253 -0.39068 -0.37302 -0.37218 -0.36009 -0.34773 -0.32238 -0.31946 -0.31834 -0.31656 -0.31414 -0.30578 -0.00079 0.02697 0.02845 0.03471 0.06411 0.08327 0.09549 0.09776 0.11099 0.12287 0.13514 0.14074 0.14292 0.15552 0.15832 0.16623 0.17037 0.18699 0.19213 0.19481 0.19916 0.20827 0.21830 0.22495 0.23073 0.23895 0.24382 0.24882 0.25088 0.25348 0.26275 0.27150 0.27488 0.28284 0.28742 0.29056 0.29768 0.29961 0.30841 0.31577 0.31842 0.33652 0.34246 0.35927 0.36076 0.38990 0.39421 0.40590 0.41174 0.42882 0.46553 0.47946 0.48388 0.50862 0.52150 0.52833 0.52923 0.54720 0.55818 0.56949 0.57623 0.58944 0.59903 0.61100 0.62547 0.65047 0.67082 0.69208 0.69810 0.77072 0.94818 0.96396 0.97519 0.98457 0.99102 0.99410 1.00004 1.01457 1.02155 1.04244 1.04567 1.06316 1.07029 1.08418 1.09401 1.10183 1.10458 1.12559 1.17290 1.20683 1.22741 1.24082 1.24905 1.27517 1.29138 1.30915 1.32936 1.33012 1.34283 1.35394 1.36051 1.36227 1.37478 1.38182 1.39279 1.40229 1.41576 1.41625 1.43983 1.44476 1.45531 1.46166 1.49095 1.50211 1.50650 1.51792 1.55079 1.55837 1.59860 1.61475 1.62707 1.65625 1.67570 1.69466 1.73712 1.74698 1.76590 1.79654 1.80117 1.82414 2.01289 2.03100 2.03513 2.03870 2.05301 2.08739 2.15888 2.20635 2.25071 2.28757 2.30044 2.31107 2.34065 2.37809 2.40584 2.44652 2.47759 2.59487 2.61716 2.62414 2.68733 2.70368 2.72963 2.75749 2.76266 2.78885 2.79767 2.82681 3.07600 3.07992 3.09482 3.10655 3.11001 3.12528 3.12683 3.13780 3.15769 3.16394 3.17703 3.18030 3.24403 3.31189 3.31713 3.33252 3.36594 3.36856 3.54182 3.69614 3.70908 3.71782 3.73194 3.74443 3.79087 3.81091 3.81600 3.82482 3.85112 3.86274 3.87183 3.88947 3.89989 3.91501 3.92326 3.93147 3.94707 3.95437 3.97649 4.10233 4.21342 4.23792 4.36320 4.64215 4.66478 5.01647 5.01702 5.02459 5.02726 5.04583 5.11395 5.32551 5.36796 5.38797 5.39398 5.44598 5.46675 5.64335 5.66474 5.67945 5.68406 5.69032 5.70871 6.32470 6.32686 6.34059 6.40988 6.42207 6.46059 6.49858 6.60150 6.64713 14.55627 49.88119 49.89525 49.90359 49.92795 49.94066 49.97932 66.84500 66.84798 66.87055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.952423 -0.496660 -0.462253 -0.459030 -0.888859 0.449571 0.383863 0.404328 0.413271 -0.733571 0.411081 -0.737909 0.414877 0.310266 0.306284 -0.748392 0.316661 -0.700671 0.298136 -0.751427 0.318010 -1.00000 2.5479 0.0720 3.3926 4.2434 -93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415 -14.2608 11.1378 3.1231 0.1440 2.5013 -0.0415 11.6269 1.3134 -18.9566 -28.6318 -3.4874 41.5498 -11.8042 0.1692 31.9039 -0.1113 -1538.2253 -756.7798 -536.8492 4.5596 113.7552 0.7104 0.6840 -6.8014 -0.2035 -425.8324 -321.1081 -237.4116 -3.7138 -12.8978 -0.2459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1460753 RMSD=1.263e-09 Dipole=0.9235676,0.4952609,1.2995847 Quadrupole=-10.6354291,7.2196239,3.4158053,1.9169746,0.3921101,-2.0924159 PG=C01 [X(B1F3H11O6)] 0 -1.7250743629 -0.0605816711 -0.5455327782 0 -0.5795939492 -0.4382668046 -1.3761242379 0 -2.4283054745 0.9292348543 -1.2861404081 0 -2.5350379658 -1.2131951728 -0.4188100811 0 -1.3252342983 0.3882501158 0.7492618251 0 -0.7665531761 1.1928008842 0.7154466249 0 0.8322313071 -2.0523179612 0.848281492 0 0.8987895336 2.2449480932 -0.1095633902 0 -0.5720081672 -0.7911130246 1.7852337989 0 3.36613915 -0.4602304488 -0.1637776749 0 2.6450394655 -1.1242003343 -0.0572343122 0 1.6415762824 1.3242740224 -1.4438286474 0 2.3115965697 0.7549318519 -1.0060658272 0 3.5499328416 -0.143792631 0.729246265 0 0.8775876113 0.735438947 -1.5610211646 0 0.3904875951 2.594101426 0.6584543421 0 -0.0693907777 3.3735094948 0.3233442058 0 1.2285201558 -2.199534433 -0.038263962 0 0.6307217841 -1.7083691536 -0.6258672701 0 -0.0625834922 -1.4554269479 2.3100000831 0 -0.717636047 -2.0970563544 2.6103837259 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7251,-.0606,-.5455;-.5796,-.4383,-1.3761;-2.4283,.9292,-1.2861;-2.535,-1.2132,-.4188;-1.3252,.3882,.7493;-.7666,1.1928,.7154;.8322,-2.0523,.8483;.8988,2.2449,-.1096;-.572,-.7911,1.7852;3.3661,-.4602,-.1638;2.645,-1.1242,-.0572;1.6416,1.3243,-1.4438;2.3116,.7549,-1.0061;3.5499,-.1438,.7292;.8776,.7354,-1.561;.3905,2.5941,.6585;-.0694,3.3735,.3233;1.2285,-2.1995,-.0383;.6307,-1.7084,-.6259;-.0626,-1.4554,2.31;-.7176,-2.0971,2.6104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF8 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 657.4930195319 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206419902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.464464 0.000000 1.422241 2.301281 0.000000 1.414432 2.311001 2.313798 0.000000 1.427521 2.399245 2.377455 2.322207 0.000000 2.019851 2.658948 2.614811 3.194197 0.980087 0.000000 3.528391 3.089724 4.906782 3.694340 3.258962 3.620021 0.000000 3.519971 3.315032 3.766297 4.883192 3.021786 2.135655 4.403225 0.000000 2.701057 3.180997 3.979796 2.981518 1.741116 2.262345 2.107227 3.869260 0.000000 5.121124 4.127842 6.063489 5.954485 4.854127 4.537036 3.159066 3.661795 4.406488 0.000000 4.524115 3.550808 5.609424 5.193444 4.324467 4.195771 2.228819 3.795166 3.722235 0.985998 0.000000 3.749546 2.836324 4.092048 4.993348 3.806278 3.237104 4.160551 1.783154 4.449906 2.792329 2.987408 0.000000 4.143895 3.149547 4.751368 5.263864 4.054895 3.553919 3.675293 2.240511 4.300789 1.816075 2.131338 0.982199 0.000000 5.427494 4.644598 6.399414 6.283990 4.904154 4.518708 3.323032 3.665821 4.304013 0.965093 1.548736 3.243347 2.313545 0.000000 2.904947 1.880200 3.322957 4.092412 3.210977 2.845116 3.684886 2.094229 3.953367 3.094318 2.973806 0.971668 1.537770 3.627644 0.000000 3.601740 3.778336 3.807732 4.920844 2.796020 1.818140 4.671229 0.984952 3.695363 4.342754 4.406924 2.756316 3.137488 4.181288 2.935637 0.000000 3.910143 4.204538 3.758909 5.260045 3.266546 2.322772 5.525223 1.548687 4.442277 5.170852 5.267102 3.201511 3.780659 5.063168 3.377428 0.965020 0.000000 3.681869 2.856783 4.971797 3.909226 3.720012 4.007036 0.982181 4.457267 2.924158 2.758686 1.778547 3.816209 3.292198 3.194386 3.325058 4.915960 5.733599 0.000000 2.876010 1.908117 4.092745 3.210935 3.180025 3.488307 1.527096 3.995891 2.846283 3.042020 2.173033 3.299669 3.006284 3.578551 2.628242 4.496493 5.216958 0.971537 0.000000 3.586577 3.858682 4.920923 3.690273 2.725681 3.170376 1.814826 4.524522 0.988031 4.343516 3.611749 4.972135 4.638826 4.155652 4.546275 4.396767 5.221635 2.781185 3.027205 0.000000 3.888698 4.320056 5.221851 3.641452 3.163811 3.796886 2.347146 5.372518 1.551634 5.201191 4.401161 5.805861 5.512603 5.056289 5.288515 5.200474 5.964718 3.288367 3.527388 0.964890 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6763,.0295,-.3065;-.5864,.0931,-1.2827;-2.4885,1.1689,-.5612;-2.4129,-1.1435,-.5931;-1.1931,-.0247,1.0356;-.681,.7725,1.2863;1.0868,-2.1354,.0518;.8537,2.1899,.843;-.2968,-1.4481,1.4849;3.4428,-.0804,-.4025;2.7679,-.7892,-.5222;1.5285,1.9162,-.7847;2.2609,1.2774,-.6426;3.6841,-.1187,.5312;.7884,1.3592,-1.0783;.3942,2.1748,1.7141;-.1312,2.984,1.7362;1.4147,-1.8978,-.843;.7456,-1.2675,-1.1574;.2879,-2.2205,1.6792;-.3061,-2.9782,1.7425; 0.9195945 0.6548760 0.5389627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.75D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.150289383200 -783.182801001107 -0.032511617906 -783.182959171146 -0.000158170039 -783.183112799450 -0.000153628304 -783.183121168559 -0.000008369110 -783.183122063592 -0.000000895033 -783.183122085119 -0.000000021527 -783.183122096655 -0.000000011536 -783.183122096672 -0.000000000017 -783.183122097 9 7.805343431651e+02 -3.188576953999e+03 9.673777246606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1155.800S Wed Jun 28 09:19:20 2023 -24.63689 -24.62911 -24.62711 -19.12036 -19.12034 -19.11850 -19.11624 -19.11583 -19.09676 -6.83186 -1.18162 -1.14055 -1.13699 -1.01730 -1.01155 -1.00807 -0.99722 -0.99390 -0.98049 -0.55937 -0.53037 -0.52882 -0.52750 -0.52498 -0.52129 -0.50602 -0.48567 -0.47900 -0.43282 -0.41905 -0.41077 -0.40507 -0.40087 -0.39584 -0.39222 -0.39044 -0.37237 -0.37143 -0.35927 -0.34670 -0.32250 -0.31946 -0.31841 -0.31655 -0.31428 -0.30507 -0.00142 0.02642 0.02804 0.03382 0.06287 0.07984 0.09301 0.09560 0.10916 0.12040 0.13170 0.13728 0.14110 0.15292 0.15478 0.16226 0.16609 0.18322 0.18782 0.19203 0.19230 0.19834 0.20808 0.21778 0.22302 0.23547 0.23934 0.24405 0.24484 0.24984 0.25506 0.26777 0.26955 0.27337 0.28169 0.28337 0.28549 0.29144 0.29517 0.29963 0.30490 0.31140 0.33437 0.33725 0.34930 0.37788 0.38424 0.39144 0.40498 0.41451 0.42749 0.43580 0.44718 0.45903 0.48086 0.48703 0.49869 0.50477 0.51227 0.52853 0.53209 0.54255 0.55402 0.56433 0.57174 0.57919 0.59237 0.59495 0.60229 0.63170 0.63295 0.63762 0.64817 0.65845 0.66605 0.66789 0.68681 0.71337 0.73279 0.74668 0.76692 0.78347 0.78837 0.79804 0.80319 0.82227 0.82564 0.83320 0.86015 0.86487 0.87503 0.88251 0.90271 0.90802 0.91195 0.92874 0.94229 0.95926 0.97088 0.97495 0.97665 0.98664 1.00410 1.01021 1.02067 1.03262 1.03639 1.03882 1.05113 1.06306 1.07138 1.08577 1.09795 1.10842 1.11188 1.13175 1.13984 1.14979 1.15365 1.17018 1.17259 1.18835 1.19715 1.20325 1.22445 1.23029 1.23629 1.24465 1.25851 1.26119 1.27879 1.28230 1.30070 1.31508 1.32692 1.33440 1.33602 1.34989 1.35146 1.36815 1.37767 1.38519 1.38986 1.41180 1.42134 1.42631 1.44211 1.44901 1.45944 1.47221 1.48132 1.49814 1.51525 1.52102 1.53595 1.54302 1.58102 1.59529 1.60825 1.61255 1.62325 1.64063 1.65641 1.66507 1.67004 1.69526 1.69936 1.73068 1.73920 1.76601 1.76999 1.78541 1.84943 1.86044 1.86567 1.88913 1.90636 1.95060 1.98932 2.02424 2.04394 2.06038 2.10133 2.18858 2.19576 2.21819 2.22712 2.24394 2.25165 2.26942 2.27446 2.32312 2.33016 2.35672 2.51280 2.56738 2.58985 2.66469 2.69507 2.72025 2.72412 2.74849 2.76701 2.77514 2.79783 2.82703 2.83664 2.84718 2.87580 2.89631 2.90023 3.04008 3.06801 3.11494 3.13634 3.16525 3.18259 3.21072 3.25158 3.26120 3.27777 3.31568 3.32332 3.32869 3.33595 3.34714 3.34985 3.36426 3.37939 3.41137 3.44863 3.46307 3.47412 3.49105 3.50268 3.52606 3.54486 3.55920 3.57328 3.59931 3.61328 3.63958 3.70391 3.78531 3.82010 3.83914 3.84320 3.91217 3.93425 3.97494 4.03186 4.03749 4.04688 4.10117 4.12678 4.15331 4.17838 4.19480 4.21340 4.24424 4.27805 4.30368 4.33727 4.34248 4.35304 4.36024 4.37502 4.63976 4.64789 4.65007 4.65644 4.66404 4.68203 4.69599 4.70928 4.71983 4.73484 4.75834 4.76890 4.78815 4.79015 4.81059 4.85057 4.85764 4.87769 4.89113 4.90331 4.90761 4.91575 4.93306 4.97032 5.00712 5.01813 5.01943 5.03102 5.03375 5.04318 5.05073 5.08267 5.09110 5.11348 5.16547 5.18099 5.18680 5.20652 5.21129 5.26129 5.27087 5.27562 5.29517 5.31260 5.31692 5.33136 5.34590 5.35194 5.37085 5.37365 5.38768 5.40447 5.41045 5.43587 5.43892 5.45344 5.48078 5.49514 5.52970 5.57424 5.59062 5.59535 5.59918 5.61717 5.61837 5.62631 5.67203 5.67569 5.70539 5.71388 5.75690 5.79317 5.80822 5.81964 5.86109 5.88615 5.90211 5.94399 5.99510 6.10118 6.39295 6.45613 6.48122 6.48769 6.55789 6.58502 6.66077 6.66387 6.66552 6.67432 6.68894 6.71540 6.73147 6.76876 6.78826 6.86558 6.87832 6.90221 6.94872 6.95235 6.96446 6.98199 7.00355 7.00586 7.01037 7.04981 7.05734 7.09446 7.11691 7.12510 7.13362 7.15988 7.22265 7.31258 7.36736 7.38619 7.42810 7.43255 7.64348 8.04692 8.07044 14.36702 14.36969 14.37199 14.38293 14.38565 14.38902 14.39778 14.40220 14.40645 14.41956 14.45291 14.45576 14.46020 14.47254 14.48025 14.48492 14.53137 14.56703 14.67720 14.68109 14.68518 14.68978 14.69422 14.69922 14.98695 15.06761 15.07117 15.07278 15.09125 15.09567 16.02042 19.33874 19.36305 19.36706 19.37387 19.38776 19.40100 19.40255 19.42509 19.45327 19.47097 19.51213 19.57224 19.58436 19.63534 19.65079 50.01746 50.02075 50.03159 50.06262 50.06461 50.19696 66.99652 67.06522 67.08193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.226037 -0.475250 -0.548380 -0.528602 -1.057477 0.447628 0.423347 0.473550 0.530647 -0.790948 0.493246 -0.817080 0.452381 0.284514 0.346262 -0.772622 0.286721 -0.767760 0.325941 -0.819173 0.287019 -1.00000 2.7794 0.1012 3.2982 4.3143 -92.5803 -67.7260 -75.4038 0.1389 2.3188 -0.0432 -14.0102 10.8440 3.1662 0.1389 2.3188 -0.0432 14.2538 1.1171 -18.1827 -26.8846 -3.0064 39.8667 -10.6526 0.2577 30.8671 -0.2980 -1521.4124 -753.0741 -532.0662 6.7568 107.6235 -0.0142 -0.7797 -5.4366 1.0477 -422.1185 -317.9332 -234.6792 -3.8505 -13.7517 -1.0592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1831221 RMSD=7.170e-09 Dipole=1.0172355,0.4867049,1.2686505 Quadrupole=-10.4373487,7.0452093,3.3921394,1.8343771,0.2904607,-2.0037042 PG=C01 [X(B1F3H11O6)] 0 -1.7250743629 -0.0605816711 -0.5455327782 0 -0.5795939492 -0.4382668046 -1.3761242379 0 -2.4283054745 0.9292348543 -1.2861404081 0 -2.5350379658 -1.2131951728 -0.4188100811 0 -1.3252342983 0.3882501158 0.7492618251 0 -0.7665531761 1.1928008842 0.7154466249 0 0.8322313071 -2.0523179612 0.848281492 0 0.8987895336 2.2449480932 -0.1095633902 0 -0.5720081672 -0.7911130246 1.7852337989 0 3.36613915 -0.4602304488 -0.1637776749 0 2.6450394655 -1.1242003343 -0.0572343122 0 1.6415762824 1.3242740224 -1.4438286474 0 2.3115965697 0.7549318519 -1.0060658272 0 3.5499328416 -0.143792631 0.729246265 0 0.8775876113 0.735438947 -1.5610211646 0 0.3904875951 2.594101426 0.6584543421 0 -0.0693907777 3.3735094948 0.3233442058 0 1.2285201558 -2.199534433 -0.038263962 0 0.6307217841 -1.7083691536 -0.6258672701 0 -0.0625834922 -1.4554269479 2.3100000831 0 -0.717636047 -2.0970563544 2.6103837259