Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization acidity/ CONF48 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:-1.6523,.1497,-.2173;-1.4591,-1.2092,-.5793;-1.0281,.9612,-1.1773;-3.0353,.4029,-.2351;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.315;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141467/Gau-23011.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141467/" 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/ CONF48 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 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4194 1.4035 1.4061 1.4497 0.9626 1.9054 1.9467 1.8313 0.9789 0.97 1.7629 0.9837 0.9645 0.9815 1.7979 0.9627 0.9814 1.7863 0.9612 0.972 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 A25 2 2 2 3 3 4 1 1 1 6 6 8 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.5764 107.6401 111.4493 108.9418 108.0746 112.0826 112.4631 129.9063 119.2894 106.3188 105.9689 76.6395 103.6693 98.1498 96.0795 96.7744 92.6549 103.3467 103.2632 95.9084 102.9941 102.3606 93.6275 104.3978 103.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 18 10 10 5 12 5 18 10 10 5 7 8 9 14 15 19 7 8 9 14 15 19 18 16 20 20 12 18 18 16 20 20 12 18 1 7 2 1 1 10 1 7 2 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1633 174.3715 173.8515 172.4067 175.1803 173.2024 185.6232 173.841 186.2453 174.6364 172.1486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 5 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 5 5 5 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 20 6 8 19 6 8 19 6 8 19 17 17 17 7 9 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 21 -63.7981 158.287 61.1799 176.9753 39.0604 -58.0467 56.9161 -80.9987 -178.1059 -111.5732 105.188 3.0205 31.073 -66.8135 159.916 62.0295 -97.1553 164.9582 78.3462 -18.0822 -25.9004 -122.3288 -69.4359 -174.4763 29.1502 -75.8902 127.4837 24.7541 24.1498 -78.5798 -32.6601 71.121 71.3336 175.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 647.3448727892 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= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 26 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00202 0.00248 0.00391 0.00453 0.00486 0.00726 0.01007 0.01262 0.01445 0.01572 0.01636 0.02097 0.02244 0.02419 0.03097 0.03757 0.04355 0.04563 0.04844 0.05558 0.05872 0.06109 0.06482 0.06517 0.06687 0.07246 0.07750 0.08108 0.08177 0.08866 0.09127 0.09745 0.10185 0.11117 0.13416 0.16280 0.21733 0.24258 0.25302 0.28598 0.33978 0.40628 0.44053 0.45743 0.47861 0.49893 0.50796 0.51100 0.53042 0.54243 0.54791 0.55013 0.55669 0.55798 0.58134 1.26892 -5.15644749e-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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.71469 2.69107 2.67671 2.72724 1.82257 3.44917 3.47544 3.59676 1.84849 1.84918 3.36630 1.86290 1.83609 1.85355 3.51161 1.83418 1.85332 3.46036 1.82312 1.85090 1.82368 1.88528 1.87187 1.95360 1.90016 1.88655 1.96442 1.95842 2.03788 2.06454 2.00298 1.95460 1.38073 1.81685 1.61099 1.71801 1.59371 1.58756 1.79774 1.81474 1.71198 1.79264 1.78644 1.61618 1.83600 1.93279 2.87473 3.07020 2.99088 3.00479 2.92641 3.06011 3.02631 3.15972 3.07230 3.23039 3.05609 3.03371 -1.13608 2.78312 1.18119 3.07297 0.70899 -0.89294 0.97383 -1.39015 -2.99209 -1.80266 2.11290 0.21595 0.33792 -1.41154 2.65554 0.90608 -1.66412 2.86961 1.41309 -0.17152 -0.40220 -1.98681 -1.14501 -2.99878 0.47909 -1.37468 2.15061 0.35802 0.35073 -1.44187 -0.59735 1.33622 1.21980 -3.12981 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00006 0.00003 0.00005 -0.00015 0.00000 0.00010 0.00012 0.00006 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 -0.00004 0.00004 0.00005 0.00007 -0.00019 -0.00015 0.00041 -0.00013 -0.00005 -0.00003 -0.00017 0.00037 0.00007 -0.00017 0.00003 0.00001 0.00013 0.00001 -0.00010 -0.00007 0.00002 0.00018 -0.00006 -0.00005 -0.00002 -0.00032 -0.00002 0.00010 0.00023 0.00001 0.00001 -0.00007 -0.00006 -0.00005 -0.00015 -0.00067 -0.00042 -0.00014 -0.00066 -0.00041 -0.00014 -0.00066 -0.00041 0.00013 -0.00026 -0.00007 0.00028 0.00014 0.00014 0.00000 0.00054 0.00040 0.00013 0.00008 0.00017 0.00012 -0.00024 -0.00023 -0.00037 -0.00036 -0.00028 -0.00020 -0.00031 -0.00023 0.00042 0.00059 0.00044 0.00062 0.00001 0.00000 -0.00006 0.00004 -0.00001 0.00021 0.00005 -0.00009 0.00000 0.00000 -0.00024 0.00004 -0.00001 0.00000 0.00006 -0.00000 -0.00001 0.00007 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00018 0.00014 -0.00009 -0.00006 -0.00013 -0.00016 -0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00006 0.00001 0.00012 0.00006 0.00015 -0.00009 0.00001 0.00004 0.00009 -0.00002 -0.00011 0.00017 -0.00022 -0.00005 -0.00006 0.00009 0.00005 0.00007 -0.00001 -0.00009 0.00009 -0.00018 -0.00002 0.00011 -0.00016 0.00000 0.00010 -0.00017 -0.00000 0.00037 -0.00003 0.00019 0.00003 -0.00012 0.00007 -0.00009 -0.00006 -0.00021 -0.00001 -0.00001 0.00001 0.00001 0.00012 0.00014 0.00011 0.00013 0.00008 -0.00009 0.00002 -0.00015 -0.00011 -0.00011 -0.00001 -0.00000 0.00007 0.00003 -0.00001 -0.00011 -0.00001 0.00031 0.00017 -0.00003 -0.00000 -0.00001 -0.00024 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00012 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00006 0.00025 -0.00004 -0.00024 0.00035 -0.00026 -0.00021 -0.00003 -0.00019 0.00039 0.00008 -0.00022 0.00009 0.00001 0.00024 0.00007 0.00006 -0.00016 0.00002 0.00022 0.00003 -0.00007 -0.00014 -0.00015 -0.00024 0.00005 0.00017 0.00010 0.00006 0.00001 -0.00006 -0.00015 -0.00006 -0.00085 -0.00044 -0.00003 -0.00082 -0.00041 -0.00004 -0.00083 -0.00042 0.00050 -0.00030 0.00012 0.00030 0.00002 0.00020 -0.00008 0.00048 0.00019 0.00012 0.00007 0.00018 0.00013 -0.00012 -0.00010 -0.00026 -0.00023 -0.00020 -0.00029 -0.00029 -0.00039 0.00031 0.00049 0.00043 0.00061 2.71476 2.69110 2.67670 2.72713 1.82255 3.44948 3.47561 3.59674 1.84848 1.84916 3.36606 1.86292 1.83607 1.85354 3.51159 1.83417 1.85331 3.46048 1.82312 1.85091 1.82368 1.88525 1.87185 1.95361 1.90014 1.88655 1.96448 1.95867 2.03783 2.06430 2.00333 1.95434 1.38052 1.81682 1.61079 1.71840 1.59379 1.58735 1.79783 1.81476 1.71223 1.79271 1.78650 1.61602 1.83603 1.93301 2.87476 3.07013 2.99075 3.00464 2.92617 3.06015 3.02648 3.15982 3.07236 3.23039 3.05603 3.03356 -1.13614 2.78227 1.18075 3.07294 0.70817 -0.89335 0.97379 -1.39098 -2.99250 -1.80216 2.11260 0.21607 0.33822 -1.41152 2.65574 0.90600 -1.66364 2.86980 1.41321 -0.17145 -0.40202 -1.98668 -1.14513 -2.99888 0.47883 -1.37492 2.15041 0.35773 0.35043 -1.44225 -0.59705 1.33670 1.22023 -3.12920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001502 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.575761e-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 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4366 1.4241 1.4165 1.4432 0.9645 1.8252 1.8391 1.9033 0.9782 0.9785 1.7814 0.9858 0.9716 0.9809 1.8583 0.9706 0.9807 1.8311 0.9648 0.9795 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 8 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.0185 107.25 111.9331 108.8712 108.0912 112.5529 112.2092 116.7618 118.2892 114.7625 111.9905 79.1101 104.0977 92.3027 98.4349 91.3129 90.9607 103.0029 103.9772 98.0894 102.7109 102.3557 92.6005 105.1951 110.7407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 5 18 10 10 5 12 5 18 10 10 7 8 9 14 15 19 7 8 9 14 15 18 16 20 20 12 18 18 16 20 20 12 1 7 2 1 1 10 1 7 2 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9095 171.3649 172.1616 167.6708 175.3314 173.3945 181.0388 176.0299 185.0875 175.1013 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 1 1 1 5 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 5 5 5 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 6 8 19 6 8 19 6 8 19 17 17 17 7 9 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 -65.0928 159.461 67.677 176.0685 40.6222 -51.1618 55.7964 -79.6499 -171.4339 -103.285 121.06 12.3728 19.3613 -80.8752 152.1512 51.9147 -95.3469 164.4166 80.9639 -9.8275 -23.0444 -113.8359 -65.6044 -171.8176 27.4497 -78.7635 123.2211 20.513 20.0952 -82.6129 -34.2259 76.5597 69.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201985236 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:-1.6523,.1496,-.2173;-1.4592,-1.2092,-.5793;-1.0282,.9612,-1.1773;-3.0353,.4029,-.2352;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.3149;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; 0.000000 1.419431 0.000000 1.403493 2.292130 0.000000 1.406080 2.280672 2.286488 0.000000 1.449699 2.370940 2.309531 2.368823 0.000000 2.023545 2.637887 3.165112 2.593814 0.962639 0.000000 3.747013 3.968414 3.479429 5.110848 3.180588 3.820643 0.000000 3.045722 4.201560 3.247270 3.671856 1.905415 2.363905 3.394883 0.000000 4.336304 3.957993 4.625149 5.665052 3.750141 3.951577 2.102671 4.568977 0.000000 3.922750 3.058869 3.791009 5.149107 4.367821 4.847502 3.254988 5.692109 2.940074 0.000000 3.091983 2.125432 3.118764 4.245178 3.715896 4.170845 3.369240 5.222854 3.164369 0.964475 0.000000 4.018518 4.132900 3.201994 5.323915 4.082053 4.903003 1.831252 4.465904 3.356484 2.770918 3.026477 0.000000 3.387802 3.734228 2.375525 4.596859 3.601287 4.502587 2.167073 3.966587 3.840167 3.100049 3.066525 0.962705 0.000000 4.118172 3.270207 4.199895 5.404272 4.258447 4.617154 2.955477 5.538862 2.093089 0.981536 1.530049 3.008513 3.464105 0.000000 3.841434 3.622843 3.219063 5.169942 4.068628 4.800808 2.117318 4.844985 3.000099 1.797865 2.157350 0.981358 1.525137 2.137643 0.000000 3.983441 5.143927 4.017094 4.570496 2.865006 3.270085 3.750927 0.970003 5.078000 6.400981 6.018984 4.853296 4.406364 6.217245 5.373174 0.000000 4.289527 5.288713 4.233296 5.110453 3.125472 3.574375 3.139635 1.514178 4.524627 6.084170 5.838910 4.390693 4.113180 5.823524 4.960082 0.961246 0.000000 3.793603 4.025137 3.858355 5.102916 2.910428 3.349036 0.978866 3.087891 1.762890 3.725278 3.744027 2.796036 3.038466 3.226291 2.951112 3.445765 2.815192 0.000000 2.941530 3.316385 3.211942 4.194173 1.946708 2.397388 1.526708 2.388728 2.187733 3.758194 3.525560 3.074366 3.034599 3.363466 3.156761 2.962940 2.580733 0.972001 0.000000 4.820850 4.160631 5.172782 6.108900 4.421008 4.539662 2.962648 5.454053 0.983698 2.760731 3.104731 3.888886 4.432064 1.786338 3.326514 6.017385 5.497238 2.739967 3.085507 0.000000 5.643790 5.018945 5.843032 6.971991 5.232624 5.411996 3.248600 6.087327 1.537941 3.143598 3.707628 4.042882 4.745502 2.221272 3.539515 6.553755 5.928382 3.137044 3.703323 0.962641 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:1.4331,-.9657,-.1519;.4413,-1.853,-.6458;1.2299,-.7901,1.2256;2.6857,-1.5713,-.3549;1.3464,.3338,-.7887;1.5232,.2927,-1.734;-1.2878,1.5138,.5473;1.9839,2.0294,-.198;-2.3385,.9149,-1.1727;-2.4016,-1.5428,.4398;-1.5182,-1.8271,.1771;-1.5606,.5339,2.0701;-.6406,.29,2.2146;-2.6827,-.9527,-.2925;-1.9213,-.229,1.5692;2.1457,2.9471,.0715;1.26,3.3085,.1664;-1.0954,1.8555,-.3496;-.2815,1.3833,-.5934;-3.0119,.293,-1.5298;-3.8545,.6697,-1.2562; 0.8834890 0.6255807 0.4901385 -24.63198 -24.63137 -24.62888 -19.12082 -19.11956 -19.11810 -19.11502 -19.11425 -19.10870 -6.83821 -1.18896 -1.14434 -1.14153 -1.02290 -1.00953 -1.00874 -1.00473 -0.99479 -0.99020 -0.56374 -0.53123 -0.52678 -0.52413 -0.52320 -0.51977 -0.51607 -0.49197 -0.48676 -0.42716 -0.42124 -0.41144 -0.40383 -0.40300 -0.39771 -0.39563 -0.39173 -0.37756 -0.37441 -0.35839 -0.34423 -0.32251 -0.32059 -0.31750 -0.31661 -0.31324 -0.30890 -0.00235 0.02691 0.02970 0.03307 0.06567 0.07856 0.08829 0.09672 0.11214 0.12491 0.13480 0.14113 0.14919 0.15120 0.15501 0.16561 0.16781 0.17355 0.17821 0.19230 0.20214 0.20688 0.20965 0.21778 0.22856 0.23626 0.24142 0.24159 0.25359 0.25997 0.26146 0.26596 0.27482 0.28063 0.28506 0.28892 0.29211 0.30436 0.30687 0.32274 0.32758 0.33562 0.34565 0.36257 0.37529 0.39758 0.40280 0.41706 0.42737 0.45058 0.46324 0.47689 0.49345 0.50494 0.51495 0.52413 0.53540 0.55236 0.55451 0.56540 0.57340 0.58374 0.59035 0.63869 0.64274 0.64927 0.66409 0.67100 0.68643 0.77004 0.95243 0.95952 0.96763 0.97869 0.97967 0.99641 1.00294 1.01281 1.02389 1.02700 1.04359 1.04994 1.07611 1.07703 1.08201 1.08900 1.10692 1.13050 1.14854 1.17870 1.22354 1.25241 1.26710 1.27950 1.29732 1.30670 1.31901 1.33264 1.34113 1.35056 1.36367 1.37383 1.38053 1.38806 1.39294 1.39802 1.40854 1.41658 1.44514 1.44654 1.46202 1.46798 1.47449 1.48215 1.50441 1.51944 1.53496 1.54391 1.58414 1.59224 1.60401 1.62363 1.65556 1.66728 1.71233 1.73338 1.75419 1.79330 1.83514 1.84398 1.98855 2.00648 2.03262 2.05810 2.07303 2.09554 2.12205 2.15310 2.19631 2.25464 2.30135 2.31530 2.33254 2.37176 2.38438 2.41679 2.45115 2.53934 2.62781 2.66467 2.67643 2.71440 2.72639 2.74285 2.75160 2.75825 2.77929 2.81650 3.07252 3.07848 3.11120 3.11520 3.11716 3.13489 3.14268 3.14641 3.15122 3.15880 3.16086 3.22204 3.24067 3.30394 3.33699 3.34937 3.35911 3.37676 3.53301 3.68387 3.70449 3.72868 3.73201 3.78157 3.79543 3.81023 3.81875 3.82653 3.84345 3.85033 3.86586 3.89353 3.91173 3.91561 3.92797 3.94060 3.95770 3.97438 3.99299 4.11824 4.24382 4.26915 4.38601 4.65571 4.67078 4.94968 5.01970 5.02778 5.05402 5.09409 5.09608 5.32103 5.35087 5.37249 5.40767 5.44515 5.48038 5.57682 5.66770 5.67066 5.69083 5.70387 5.79590 6.30542 6.32177 6.34195 6.38352 6.41035 6.44868 6.45873 6.59068 6.60047 14.58277 49.87819 49.89767 49.91515 49.93074 49.95920 49.97023 66.83733 66.85162 66.85612 1-A. -4.6534 1.8444 -2.2622 5.4931 -89.9078 -89.2307 -72.3451 -7.7667 -0.4786 -2.2488 -6.0799 -5.4029 11.4828 -7.7667 -0.4786 -2.2488 -75.5168 -25.6721 -14.0129 -33.7149 8.0128 -17.1523 33.4343 -4.3081 3.2818 -2.0132 -1455.1595 -1069.3358 -491.6979 -159.7059 48.3210 -122.9965 9.3452 -10.7983 -13.7695 -585.7977 -382.6991 -245.5508 -18.0511 14.9565 4.2327 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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5372;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; 0.000000 1.436551 0.000000 1.424054 2.314561 0.000000 1.416455 2.297137 2.310650 0.000000 1.443193 2.386478 2.321019 2.378489 0.000000 2.016244 2.658330 3.178627 2.592787 0.964461 0.000000 3.605547 3.865997 3.278945 4.979296 3.098812 3.792276 0.000000 2.790423 4.043300 2.910115 3.389367 1.825222 2.395057 3.357495 0.000000 4.335903 4.058629 4.630384 5.671622 3.659183 3.873692 2.149539 4.531911 0.000000 3.815209 2.836409 3.876166 5.032419 4.198100 4.598313 3.272484 5.544679 2.962993 0.000000 2.952167 1.871342 3.207090 4.103165 3.482116 3.851430 3.305945 4.972525 3.154709 0.971617 0.000000 3.718147 3.766730 2.865432 5.009749 3.940904 4.776250 1.903325 4.353381 3.495165 2.821830 2.958568 0.000000 2.944112 3.219365 1.927918 4.152653 3.336538 4.231984 2.156243 3.734907 3.847939 3.086250 2.909225 0.970607 0.000000 4.063469 3.194558 4.278896 5.346956 4.109404 4.407441 2.986576 5.425900 2.118654 0.980856 1.539604 3.099835 3.457815 0.000000 3.641065 3.321714 3.077698 4.964608 3.949970 4.667547 2.155711 4.743341 3.108739 1.858261 2.131259 0.980737 1.527182 2.224846 0.000000 3.692444 4.977445 3.582485 4.195870 2.802051 3.331937 3.804869 0.978543 5.158330 6.332201 5.825721 4.805168 4.230949 6.199863 5.337565 0.000000 4.052941 5.206854 3.762948 4.801565 3.136411 3.754162 3.248559 1.531124 4.750625 6.117276 5.748345 4.358927 3.943613 5.929167 4.966995 0.964754 0.000000 3.677341 3.999117 3.676155 4.996076 2.812765 3.328724 0.978177 3.057077 1.781371 3.704154 3.644783 2.854313 2.977295 3.221233 2.978903 3.529352 3.014749 0.000000 2.825057 3.299911 3.050668 4.085592 1.839122 2.375066 1.528977 2.333550 2.208914 3.695848 3.380742 3.067960 2.889413 3.327236 3.144568 3.005103 2.747223 0.979452 0.000000 4.834552 4.275552 5.232642 6.126844 4.304768 4.401325 3.019175 5.391459 0.985802 2.803742 3.132851 4.051067 4.459272 1.831142 3.463010 6.075205 5.714020 2.758501 3.090641 0.000000 5.686044 5.142557 5.941125 7.016057 5.151609 5.301900 3.377096 6.077307 1.549787 3.292336 3.822728 4.342418 4.915376 2.352878 3.796537 6.675310 6.202411 3.201626 3.750190 0.965051 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:1.3116,-.9227,-.2365;.259,-1.858,-.5213;1.2741,-.6281,1.1562;2.5375,-1.5661,-.5358;1.1443,.3142,-.9609;1.2211,.1915,-1.9145;-1.1682,1.5151,.7163;2.0195,1.7755,-.3052;-2.4164,1.1568,-.9967;-2.4171,-1.4865,.3421;-1.5265,-1.6957,.015;-1.2362,.3,2.1797;-.318,.0265,2.0242;-2.75,-.8112,-.2866;-1.751,-.341,1.6449;2.425,2.5848,.0666;1.6848,3.0498,.4749;-1.0315,1.9107,-.1678;-.2735,1.3987,-.5182;-3.1295,.6007,-1.3891;-3.9551,1.0264,-1.1274; 0.9450379 0.6328743 0.5135593 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= 2.73D-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 -1.83080352e+00 7.25628929e-01 -8.90030127e-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 0.004360977 0.001169504 0.007757608 0.002679933 -0.009051990 -0.003212574 0.006333210 0.005696546 -0.006721493 -0.010056258 0.001502574 0.000272320 0.003644912 0.002369492 0.002376404 -0.001365219 -0.001296207 0.000191164 0.000638760 0.000967423 -0.001681508 -0.002898540 -0.005705054 -0.003292365 -0.000564838 0.002348671 0.001129902 0.002016164 -0.000466993 -0.002247464 -0.005245225 0.001300047 0.000873047 0.003245335 0.000399396 0.000271313 -0.004253096 0.002717390 -0.000367172 0.000489294 -0.001075636 0.001468863 -0.000436959 -0.002107896 -0.000750704 -0.001357642 0.004447668 0.001710647 0.004098260 -0.000367050 0.000303798 0.002435274 -0.000694279 0.002059123 -0.005510162 0.001125331 -0.000094307 -0.001133745 -0.002005716 -0.000259557 0.002879567 -0.001273220 0.000212956 0.010056258 0.003275759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144552445895 -783.144552970823 -0.000000524928 -783.144552973868 -0.000000003045 -783.144552975663 -0.000000001795 -783.144552975924 -0.000000000261 -783.144552976 5 7.806403309622e+02 -3.184377487282e+03 9.646152807072e+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) PT10105S Wed Jun 28 09:01:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.028433 -0.487003 -0.492391 -0.468916 -0.875787 0.320146 0.385982 0.400799 0.424658 -0.737437 0.324679 -0.705350 0.314305 0.412462 0.388653 -0.710229 0.312759 -0.789323 0.392407 -0.754621 0.315777 -1.00000 -24.64048 -24.63836 -24.63310 -19.12044 -19.11743 -19.11581 -19.11474 -19.11356 -19.11348 -6.84941 -1.19116 -1.14959 -1.14475 -1.01821 -1.00997 -1.00559 -1.00087 -0.99603 -0.99012 -0.57114 -0.53605 -0.52795 -0.52448 -0.52266 -0.51812 -0.51187 -0.49351 -0.48854 -0.43244 -0.42014 -0.41858 -0.40737 -0.40068 -0.39642 -0.39300 -0.39194 -0.38157 -0.37548 -0.36337 -0.35042 -0.32172 -0.31855 -0.31768 -0.31510 -0.31357 -0.31100 -0.00173 0.02802 0.03034 0.03304 0.06597 0.08296 0.09071 0.09636 0.11469 0.12677 0.13617 0.14208 0.15071 0.15119 0.15628 0.16856 0.17464 0.17570 0.18008 0.19371 0.20089 0.20751 0.20939 0.21379 0.23081 0.23569 0.24097 0.24400 0.25748 0.25829 0.26515 0.26773 0.27132 0.27931 0.28701 0.28972 0.29332 0.30423 0.31323 0.32002 0.32367 0.32841 0.34699 0.35709 0.37107 0.37396 0.40007 0.40282 0.44254 0.44904 0.46438 0.47998 0.50296 0.50675 0.51388 0.51600 0.53771 0.54998 0.55508 0.56114 0.57504 0.58838 0.59724 0.62610 0.63949 0.64544 0.66632 0.67909 0.69093 0.76526 0.94506 0.95795 0.96805 0.98188 0.99570 0.99844 1.00782 1.01724 1.02634 1.03099 1.04013 1.05830 1.06599 1.07731 1.08171 1.09376 1.10402 1.14219 1.16112 1.19798 1.23262 1.24466 1.25434 1.28156 1.30140 1.31690 1.31900 1.32467 1.34549 1.35257 1.36150 1.37056 1.38272 1.38904 1.39739 1.40217 1.40818 1.41818 1.43408 1.44216 1.45095 1.46254 1.47082 1.47817 1.49869 1.51281 1.53294 1.54714 1.57327 1.59172 1.62100 1.62907 1.65096 1.68240 1.70728 1.73795 1.75574 1.79457 1.82283 1.84821 1.96501 2.01411 2.03290 2.04972 2.06850 2.11279 2.16500 2.21859 2.24161 2.26016 2.27634 2.30945 2.33629 2.36516 2.39298 2.42956 2.49269 2.54582 2.57883 2.65009 2.66683 2.70623 2.72063 2.72671 2.74402 2.76280 2.76883 2.82023 3.07447 3.08014 3.10514 3.11139 3.11502 3.13485 3.14103 3.14638 3.15128 3.16064 3.16324 3.20713 3.22899 3.30251 3.33948 3.34856 3.35226 3.38518 3.52457 3.67769 3.70239 3.71967 3.74756 3.78289 3.79625 3.80755 3.81311 3.84113 3.84709 3.85434 3.87166 3.89430 3.90729 3.91188 3.93066 3.93974 3.95124 3.96288 3.97935 4.10039 4.21607 4.24233 4.36177 4.64759 4.66409 4.95733 5.01084 5.03041 5.05572 5.09094 5.10426 5.33241 5.34257 5.36851 5.39633 5.44635 5.47859 5.57344 5.66275 5.66591 5.69496 5.70968 5.77685 6.30597 6.32605 6.34637 6.38376 6.42425 6.45552 6.47453 6.61966 6.64322 14.55041 49.87408 49.89844 49.91193 49.92805 49.95613 49.96333 66.83250 66.84989 66.85522 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 1.036390 -0.487106 -0.504204 -0.455357 -0.860317 0.341406 0.368245 0.403948 0.419668 -0.752850 0.328045 -0.725863 0.325678 0.411295 0.380286 -0.719393 0.309953 -0.788487 0.404932 -0.757265 0.320996 -1.00000 -1.75139836e+00 8.91312415e-01 -1.08924531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4516 2.2655 -2.7686 5.7109 -90.9389 -85.6712 -73.0225 -9.7350 0.4197 0.1242 -7.7281 -2.4603 10.1884 -9.7350 0.4197 0.1242 -87.5834 -9.8872 -29.7914 -23.8718 11.4124 -5.8562 31.5807 -4.1165 10.0097 -1.2496 -1467.8057 -940.3594 -513.6148 -219.8214 28.6698 -80.8591 28.2641 -4.2226 -5.8464 -531.7584 -372.0834 -219.2264 -8.2067 29.3370 6.0180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.144553 9.51E-9 1.518E-5 3.116566,-4.2523743,1.1358082,3.8315118,1.2333049,-8.2833597 C01 [X(B1F3H11O6)] 1.4217838 -1.3521411 1.094776 -0.000038346 0.000011817 -0.000038576 0.000007526 -0.000010567 -0.000003748 -0.000002554 -0.000000200 0.000007937 0.000028578 -0.000021397 -0.000000518 -0.000041816 -0.000032685 0.000014683 0.000024381 -0.000006335 0.000007198 -0.000001013 0.000012158 0.000002040 0.000002102 0.000002124 0.000006158 0.000004493 0.000039251 0.000002714 0.000011944 0.000011385 -0.000009167 0.000005536 -0.000001166 -0.000003189 -0.000011003 0.000007752 0.000000693 0.000001175 0.000007069 0.000002038 0.000004715 0.000007881 0.000001648 0.000012739 0.000012282 0.000004486 -0.000019701 -0.000007999 0.000008356 -0.000007779 -0.000003261 0.000005597 0.000013009 -0.000030303 -0.000011258 -0.000021561 0.000010917 0.000010066 0.000013203 -0.000016812 -0.000009512 0.000014372 0.000008088 0.000002354 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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5371;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization acidity/ CONF48 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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5372;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; Optimization acidity/ CONF48 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/CONF48/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 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4366 1.4241 1.4165 1.4432 0.9645 1.8252 1.8391 1.9033 0.9782 0.9785 1.7814 0.9858 0.9716 0.9809 1.8583 0.9706 0.9807 1.8311 0.9648 0.9795 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 8 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.0185 107.25 111.9331 108.8712 108.0912 112.5529 112.2092 116.7618 118.2892 114.7625 111.9905 79.1101 104.0977 92.3027 98.4349 91.3129 90.9607 103.0029 103.9772 98.0894 102.7109 102.3557 92.6005 105.1951 110.7407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 18 10 10 5 12 5 18 10 10 5 7 8 9 14 15 19 7 8 9 14 15 19 18 16 20 20 12 18 18 16 20 20 12 18 1 7 2 1 1 10 1 7 2 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.71 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9095 171.3649 172.1616 167.6708 175.3314 173.3945 181.0388 176.0299 185.0875 175.1013 173.8189 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 5 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 5 5 5 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 20 6 8 19 6 8 19 6 8 19 17 17 17 7 9 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 21 -65.0928 159.461 67.677 176.0685 40.6222 -51.1618 55.7964 -79.6499 -171.4339 -103.285 121.06 12.3728 19.3613 -80.8752 152.1512 51.9147 -95.3469 164.4166 80.9639 -9.8275 -23.0444 -113.8359 -65.6044 -171.8176 27.4497 -78.7635 123.2211 20.513 20.0952 -82.6129 -34.2259 76.5597 69.8893 -179.3251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00087 0.00097 0.00183 0.00270 0.00317 0.00366 0.00443 0.00483 0.00689 0.00809 0.00871 0.00925 0.00983 0.01031 0.01093 0.01148 0.01249 0.01297 0.01426 0.01534 0.01640 0.01670 0.01930 0.01968 0.02167 0.02274 0.03595 0.03625 0.05453 0.05902 0.06335 0.06694 0.07020 0.07311 0.08018 0.13935 0.16222 0.16738 0.18442 0.21758 0.25205 0.26345 0.34850 0.38474 0.43198 0.45019 0.45719 0.46797 0.47109 0.47920 0.49091 0.49792 0.52643 0.52691 0.52875 1.03328 Angle between quadratic step and forces= 79.35 degrees. 1 2 3 0.00716971 0.00003115 0.00000000 0.00001596 0.00000192 0.00000192 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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.71469 2.69107 2.67671 2.72724 1.82257 3.44917 3.47544 3.59676 1.84849 1.84918 3.36630 1.86290 1.83609 1.85355 3.51161 1.83418 1.85332 3.46036 1.82312 1.85090 1.82368 1.88528 1.87187 1.95360 1.90016 1.88655 1.96442 1.95842 2.03788 2.06454 2.00298 1.95460 1.38073 1.81685 1.61099 1.71801 1.59371 1.58756 1.79774 1.81474 1.71198 1.79264 1.78644 1.61618 1.83600 1.93279 2.87473 3.07020 2.99088 3.00479 2.92641 3.06011 3.02631 3.15972 3.07230 3.23039 3.05609 3.03371 -1.13608 2.78312 1.18119 3.07297 0.70899 -0.89294 0.97383 -1.39015 -2.99209 -1.80266 2.11290 0.21595 0.33792 -1.41154 2.65554 0.90608 -1.66412 2.86961 1.41309 -0.17152 -0.40220 -1.98681 -1.14501 -2.99878 0.47909 -1.37468 2.15061 0.35802 0.35073 -1.44187 -0.59735 1.33622 1.21980 -3.12981 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00019 0.00006 -0.00005 0.00218 0.00071 -0.00016 0.00001 -0.00015 -0.00222 0.00018 0.00002 -0.00002 0.00025 0.00000 -0.00001 0.00046 0.00002 0.00005 -0.00000 -0.00014 0.00005 0.00007 0.00013 -0.00010 -0.00001 0.00045 0.00071 -0.00150 0.00414 -0.00178 -0.00284 -0.00020 0.00007 0.00098 0.00098 -0.00127 -0.00005 -0.00011 0.00145 0.00004 0.00326 -0.00125 0.00009 0.00134 0.00030 -0.00078 0.00080 -0.00129 -0.00148 0.00066 -0.00039 -0.00028 -0.00049 -0.00020 0.00031 -0.00150 -0.00324 -0.01102 -0.00708 -0.00305 -0.01082 -0.00689 -0.00314 -0.01091 -0.00697 0.00302 -0.00367 -0.00008 0.00906 0.00690 0.00690 0.00473 0.00994 0.00777 -0.00139 -0.00230 -0.00113 -0.00204 0.00115 0.00151 0.00130 0.00167 -0.00082 -0.00425 -0.00077 -0.00421 0.00003 0.00110 0.00092 0.00199 0.00009 0.00003 -0.00019 0.00006 -0.00005 0.00218 0.00071 -0.00016 0.00001 -0.00015 -0.00222 0.00018 0.00002 -0.00002 0.00025 0.00000 -0.00001 0.00046 0.00002 0.00005 -0.00000 -0.00014 0.00005 0.00007 0.00013 -0.00010 -0.00001 0.00044 0.00071 -0.00150 0.00413 -0.00178 -0.00284 -0.00020 0.00007 0.00098 0.00098 -0.00127 -0.00005 -0.00011 0.00145 0.00004 0.00326 -0.00125 0.00009 0.00134 0.00030 -0.00078 0.00080 -0.00129 -0.00148 0.00066 -0.00039 -0.00029 -0.00049 -0.00020 0.00031 -0.00150 -0.00324 -0.01102 -0.00708 -0.00305 -0.01082 -0.00689 -0.00314 -0.01091 -0.00697 0.00303 -0.00367 -0.00008 0.00907 0.00690 0.00690 0.00473 0.00994 0.00777 -0.00139 -0.00230 -0.00113 -0.00204 0.00115 0.00151 0.00130 0.00167 -0.00082 -0.00425 -0.00077 -0.00421 0.00003 0.00110 0.00092 0.00199 2.71478 2.69110 2.67652 2.72730 1.82252 3.45135 3.47615 3.59660 1.84850 1.84902 3.36408 1.86307 1.83610 1.85353 3.51186 1.83419 1.85332 3.46081 1.82314 1.85094 1.82368 1.88514 1.87192 1.95367 1.90029 1.88645 1.96441 1.95886 2.03858 2.06303 2.00712 1.95282 1.37789 1.81665 1.61106 1.71900 1.59469 1.58629 1.79769 1.81463 1.71343 1.79268 1.78970 1.61494 1.83610 1.93413 2.87503 3.06942 2.99168 3.00350 2.92493 3.06077 3.02592 3.15944 3.07181 3.23019 3.05640 3.03222 -1.13933 2.77210 1.17411 3.06992 0.69817 -0.89983 0.97069 -1.40106 -2.99906 -1.79963 2.10922 0.21587 0.34698 -1.40464 2.66244 0.91082 -1.65418 2.87738 1.41169 -0.17382 -0.40334 -1.98885 -1.14387 -2.99727 0.48039 -1.37302 2.14980 0.35377 0.34995 -1.44608 -0.59733 1.33732 1.22072 -3.12782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.021904 0.007174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.239715e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 655.9892570118 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) -0.0210169347 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436551 0.000000 1.424054 2.314561 0.000000 1.416455 2.297137 2.310650 0.000000 1.443193 2.386478 2.321019 2.378489 0.000000 2.016244 2.658330 3.178627 2.592787 0.964461 0.000000 3.605547 3.865997 3.278945 4.979296 3.098812 3.792276 0.000000 2.790423 4.043300 2.910115 3.389367 1.825222 2.395057 3.357495 0.000000 4.335903 4.058629 4.630384 5.671622 3.659183 3.873692 2.149539 4.531911 0.000000 3.815209 2.836409 3.876166 5.032419 4.198100 4.598313 3.272484 5.544679 2.962993 0.000000 2.952167 1.871342 3.207090 4.103165 3.482116 3.851430 3.305945 4.972525 3.154709 0.971617 0.000000 3.718147 3.766730 2.865432 5.009749 3.940904 4.776250 1.903325 4.353381 3.495165 2.821830 2.958568 0.000000 2.944112 3.219365 1.927918 4.152653 3.336538 4.231984 2.156243 3.734907 3.847939 3.086250 2.909225 0.970607 0.000000 4.063469 3.194558 4.278896 5.346956 4.109404 4.407441 2.986576 5.425900 2.118654 0.980856 1.539604 3.099835 3.457815 0.000000 3.641065 3.321714 3.077698 4.964608 3.949970 4.667547 2.155711 4.743341 3.108739 1.858261 2.131259 0.980737 1.527182 2.224846 0.000000 3.692444 4.977445 3.582485 4.195870 2.802051 3.331937 3.804869 0.978543 5.158330 6.332201 5.825721 4.805168 4.230949 6.199863 5.337565 0.000000 4.052941 5.206854 3.762948 4.801565 3.136411 3.754162 3.248559 1.531124 4.750625 6.117276 5.748345 4.358927 3.943613 5.929167 4.966995 0.964754 0.000000 3.677341 3.999117 3.676155 4.996076 2.812765 3.328724 0.978177 3.057077 1.781371 3.704154 3.644783 2.854313 2.977295 3.221233 2.978903 3.529352 3.014749 0.000000 2.825057 3.299911 3.050668 4.085592 1.839122 2.375066 1.528977 2.333550 2.208914 3.695848 3.380742 3.067960 2.889413 3.327236 3.144568 3.005103 2.747223 0.979452 0.000000 4.834552 4.275552 5.232642 6.126844 4.304768 4.401325 3.019175 5.391459 0.985802 2.803742 3.132851 4.051067 4.459272 1.831142 3.463010 6.075205 5.714020 2.758501 3.090641 0.000000 5.686044 5.142557 5.941125 7.016057 5.151609 5.301900 3.377096 6.077307 1.549787 3.292336 3.822728 4.342418 4.915376 2.352878 3.796537 6.675310 6.202411 3.201626 3.750190 0.965051 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:1.3116,-.9227,-.2365;.259,-1.858,-.5213;1.2741,-.6281,1.1562;2.5375,-1.5661,-.5358;1.1443,.3142,-.9609;1.2211,.1915,-1.9145;-1.1682,1.5151,.7163;2.0195,1.7755,-.3052;-2.4164,1.1568,-.9967;-2.4171,-1.4865,.3421;-1.5265,-1.6957,.015;-1.2362,.3,2.1797;-.318,.0265,2.0242;-2.75,-.8112,-.2866;-1.751,-.341,1.6449;2.425,2.5848,.0666;1.6848,3.0498,.4749;-1.0315,1.9107,-.1678;-.2735,1.3987,-.5182;-3.1295,.6007,-1.3891;-3.9551,1.0264,-1.1274; 0.9450379 0.6328743 0.5135593 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= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144552975915 -783.144552976 1 7.806403625615e+02 -3.184377485214e+03 9.646152470403e+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= 3.19D+01 1.12D+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= 1.67D+00 1.57D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.44D-02 2.05D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 8.74D-05 1.04D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.73D-07 5.14D-05. 41 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.69D-10 1.52D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.98D-13 6.03D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.74D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 365 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.638 0.290 84.049 1.247 0.703 83.114 81.254 -0.583 78.090 0.471 1.683 78.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3316.600S Wed Jun 28 09:08:04 2023 -24.64049 -24.63836 -24.63310 -19.12044 -19.11744 -19.11581 -19.11473 -19.11356 -19.11348 -6.84941 -1.19117 -1.14959 -1.14475 -1.01821 -1.00997 -1.00559 -1.00087 -0.99603 -0.99012 -0.57114 -0.53605 -0.52795 -0.52448 -0.52266 -0.51812 -0.51187 -0.49351 -0.48854 -0.43244 -0.42014 -0.41858 -0.40737 -0.40068 -0.39642 -0.39300 -0.39194 -0.38157 -0.37548 -0.36337 -0.35042 -0.32172 -0.31855 -0.31768 -0.31510 -0.31357 -0.31100 -0.00173 0.02802 0.03034 0.03304 0.06597 0.08296 0.09071 0.09636 0.11469 0.12677 0.13617 0.14208 0.15071 0.15119 0.15628 0.16856 0.17464 0.17570 0.18008 0.19371 0.20089 0.20751 0.20939 0.21379 0.23081 0.23569 0.24097 0.24400 0.25748 0.25829 0.26515 0.26773 0.27132 0.27931 0.28701 0.28972 0.29332 0.30423 0.31323 0.32002 0.32367 0.32841 0.34699 0.35709 0.37107 0.37396 0.40007 0.40282 0.44254 0.44904 0.46438 0.47998 0.50296 0.50675 0.51388 0.51600 0.53771 0.54998 0.55508 0.56114 0.57504 0.58838 0.59724 0.62610 0.63949 0.64544 0.66632 0.67909 0.69093 0.76526 0.94506 0.95795 0.96805 0.98188 0.99570 0.99844 1.00782 1.01724 1.02634 1.03099 1.04013 1.05830 1.06599 1.07731 1.08170 1.09376 1.10402 1.14219 1.16112 1.19798 1.23262 1.24466 1.25434 1.28156 1.30140 1.31690 1.31900 1.32467 1.34549 1.35257 1.36150 1.37056 1.38272 1.38904 1.39739 1.40217 1.40818 1.41818 1.43408 1.44216 1.45095 1.46254 1.47082 1.47817 1.49869 1.51281 1.53294 1.54714 1.57327 1.59172 1.62100 1.62907 1.65096 1.68240 1.70728 1.73795 1.75574 1.79457 1.82283 1.84821 1.96501 2.01410 2.03290 2.04972 2.06850 2.11279 2.16500 2.21859 2.24161 2.26016 2.27634 2.30945 2.33629 2.36516 2.39298 2.42956 2.49269 2.54582 2.57883 2.65009 2.66683 2.70623 2.72063 2.72671 2.74402 2.76280 2.76883 2.82023 3.07447 3.08014 3.10514 3.11139 3.11502 3.13485 3.14103 3.14637 3.15128 3.16064 3.16324 3.20713 3.22899 3.30251 3.33948 3.34856 3.35226 3.38518 3.52457 3.67769 3.70239 3.71967 3.74756 3.78289 3.79625 3.80755 3.81311 3.84113 3.84709 3.85434 3.87166 3.89430 3.90729 3.91188 3.93066 3.93974 3.95124 3.96288 3.97935 4.10039 4.21607 4.24233 4.36177 4.64759 4.66409 4.95733 5.01084 5.03041 5.05572 5.09094 5.10426 5.33241 5.34257 5.36851 5.39633 5.44635 5.47859 5.57344 5.66275 5.66591 5.69496 5.70968 5.77685 6.30597 6.32605 6.34637 6.38376 6.42425 6.45552 6.47453 6.61966 6.64322 14.55041 49.87408 49.89844 49.91193 49.92805 49.95613 49.96332 66.83250 66.84989 66.85522 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 1.036390 -0.487106 -0.504204 -0.455356 -0.860318 0.341407 0.368245 0.403947 0.419669 -0.752849 0.328045 -0.725864 0.325678 0.411295 0.380286 -0.719393 0.309953 -0.788487 0.404932 -0.757266 0.320996 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.036390 -0.487106 -0.504204 -0.455356 -0.518911 -0.013510 -0.019900 -0.005493 -0.015309 -0.016601 -1.00000 -1.75139724e+00 8.91312025e-01 -1.08924584e+00 8.56384200e+01 2.90054217e-01 8.40487692e+01 1.24665780e+00 7.03332535e-01 8.31143805e+01 -11.4515 -7.4306 -0.0010 -0.0008 -0.0005 10.2530 20.5913 38.9095 43.6659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5372;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; 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/ CONF48 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 46 655.9892570118 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) -0.0210169347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436551 0.000000 1.424054 2.314561 0.000000 1.416455 2.297137 2.310650 0.000000 1.443193 2.386478 2.321019 2.378489 0.000000 2.016244 2.658330 3.178627 2.592787 0.964461 0.000000 3.605547 3.865997 3.278945 4.979296 3.098812 3.792276 0.000000 2.790423 4.043300 2.910115 3.389367 1.825222 2.395057 3.357495 0.000000 4.335903 4.058629 4.630384 5.671622 3.659183 3.873692 2.149539 4.531911 0.000000 3.815209 2.836409 3.876166 5.032419 4.198100 4.598313 3.272484 5.544679 2.962993 0.000000 2.952167 1.871342 3.207090 4.103165 3.482116 3.851430 3.305945 4.972525 3.154709 0.971617 0.000000 3.718147 3.766730 2.865432 5.009749 3.940904 4.776250 1.903325 4.353381 3.495165 2.821830 2.958568 0.000000 2.944112 3.219365 1.927918 4.152653 3.336538 4.231984 2.156243 3.734907 3.847939 3.086250 2.909225 0.970607 0.000000 4.063469 3.194558 4.278896 5.346956 4.109404 4.407441 2.986576 5.425900 2.118654 0.980856 1.539604 3.099835 3.457815 0.000000 3.641065 3.321714 3.077698 4.964608 3.949970 4.667547 2.155711 4.743341 3.108739 1.858261 2.131259 0.980737 1.527182 2.224846 0.000000 3.692444 4.977445 3.582485 4.195870 2.802051 3.331937 3.804869 0.978543 5.158330 6.332201 5.825721 4.805168 4.230949 6.199863 5.337565 0.000000 4.052941 5.206854 3.762948 4.801565 3.136411 3.754162 3.248559 1.531124 4.750625 6.117276 5.748345 4.358927 3.943613 5.929167 4.966995 0.964754 0.000000 3.677341 3.999117 3.676155 4.996076 2.812765 3.328724 0.978177 3.057077 1.781371 3.704154 3.644783 2.854313 2.977295 3.221233 2.978903 3.529352 3.014749 0.000000 2.825057 3.299911 3.050668 4.085592 1.839122 2.375066 1.528977 2.333550 2.208914 3.695848 3.380742 3.067960 2.889413 3.327236 3.144568 3.005103 2.747223 0.979452 0.000000 4.834552 4.275552 5.232642 6.126844 4.304768 4.401325 3.019175 5.391459 0.985802 2.803742 3.132851 4.051067 4.459272 1.831142 3.463010 6.075205 5.714020 2.758501 3.090641 0.000000 5.686044 5.142557 5.941125 7.016057 5.151609 5.301900 3.377096 6.077307 1.549787 3.292336 3.822728 4.342418 4.915376 2.352878 3.796537 6.675310 6.202411 3.201626 3.750190 0.965051 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:1.3116,-.9227,-.2365;.259,-1.858,-.5213;1.2741,-.6281,1.1562;2.5375,-1.5661,-.5358;1.1443,.3142,-.9609;1.2211,.1915,-1.9145;-1.1682,1.5151,.7163;2.0195,1.7755,-.3052;-2.4164,1.1568,-.9967;-2.4171,-1.4865,.3421;-1.5265,-1.6957,.015;-1.2362,.3,2.1797;-.318,.0265,2.0242;-2.75,-.8112,-.2866;-1.751,-.341,1.6449;2.425,2.5848,.0666;1.6848,3.0498,.4749;-1.0315,1.9107,-.1678;-.2735,1.3987,-.5182;-3.1295,.6007,-1.3891;-3.9551,1.0264,-1.1274; 0.9450379 0.6328743 0.5135593 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= 2.73D-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 -783.144552975908 -783.144552975923 -0.000000000014 -783.144552976 2 7.806403422090e+02 -3.184377450961e+03 9.646152331395e+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. PT96.500S Wed Jun 28 09:08:17 2023 -24.64049 -24.63836 -24.63310 -19.12044 -19.11743 -19.11581 -19.11473 -19.11356 -19.11348 -6.84941 -1.19117 -1.14959 -1.14475 -1.01821 -1.00997 -1.00559 -1.00087 -0.99603 -0.99012 -0.57114 -0.53605 -0.52795 -0.52448 -0.52266 -0.51812 -0.51187 -0.49351 -0.48854 -0.43244 -0.42014 -0.41858 -0.40737 -0.40068 -0.39642 -0.39300 -0.39194 -0.38157 -0.37548 -0.36337 -0.35042 -0.32172 -0.31855 -0.31768 -0.31510 -0.31357 -0.31100 -0.00173 0.02802 0.03034 0.03304 0.06597 0.08296 0.09071 0.09636 0.11469 0.12677 0.13617 0.14208 0.15071 0.15119 0.15628 0.16856 0.17464 0.17570 0.18008 0.19371 0.20089 0.20751 0.20939 0.21379 0.23081 0.23569 0.24097 0.24400 0.25748 0.25829 0.26515 0.26773 0.27132 0.27931 0.28701 0.28972 0.29332 0.30423 0.31323 0.32002 0.32367 0.32841 0.34699 0.35709 0.37107 0.37396 0.40007 0.40282 0.44254 0.44904 0.46438 0.47998 0.50296 0.50675 0.51388 0.51600 0.53771 0.54998 0.55508 0.56114 0.57504 0.58838 0.59724 0.62610 0.63949 0.64544 0.66632 0.67909 0.69093 0.76526 0.94506 0.95795 0.96805 0.98188 0.99570 0.99844 1.00782 1.01724 1.02634 1.03099 1.04013 1.05830 1.06599 1.07731 1.08170 1.09376 1.10402 1.14219 1.16112 1.19798 1.23262 1.24466 1.25434 1.28156 1.30140 1.31690 1.31900 1.32467 1.34549 1.35257 1.36150 1.37056 1.38272 1.38904 1.39739 1.40217 1.40818 1.41818 1.43408 1.44216 1.45095 1.46254 1.47082 1.47817 1.49869 1.51281 1.53294 1.54714 1.57327 1.59172 1.62100 1.62907 1.65096 1.68240 1.70728 1.73795 1.75574 1.79457 1.82283 1.84821 1.96501 2.01410 2.03290 2.04972 2.06850 2.11279 2.16500 2.21859 2.24161 2.26016 2.27634 2.30945 2.33629 2.36516 2.39298 2.42956 2.49269 2.54582 2.57883 2.65009 2.66683 2.70623 2.72063 2.72671 2.74402 2.76280 2.76883 2.82023 3.07447 3.08014 3.10514 3.11139 3.11502 3.13485 3.14103 3.14638 3.15128 3.16064 3.16324 3.20713 3.22899 3.30251 3.33948 3.34856 3.35226 3.38518 3.52457 3.67769 3.70239 3.71967 3.74756 3.78289 3.79625 3.80755 3.81311 3.84113 3.84709 3.85434 3.87166 3.89430 3.90729 3.91188 3.93066 3.93974 3.95124 3.96288 3.97935 4.10039 4.21607 4.24233 4.36177 4.64759 4.66409 4.95733 5.01084 5.03041 5.05572 5.09094 5.10426 5.33241 5.34257 5.36851 5.39633 5.44635 5.47859 5.57344 5.66275 5.66591 5.69496 5.70968 5.77685 6.30597 6.32605 6.34637 6.38376 6.42425 6.45552 6.47453 6.61966 6.64322 14.55041 49.87408 49.89844 49.91193 49.92805 49.95613 49.96333 66.83250 66.84989 66.85522 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 1.036390 -0.487106 -0.504204 -0.455357 -0.860318 0.341406 0.368245 0.403948 0.419669 -0.752849 0.328045 -0.725864 0.325678 0.411295 0.380286 -0.719393 0.309953 -0.788487 0.404932 -0.757265 0.320996 -1.00000 -4.4516 2.2655 -2.7686 5.7109 -90.9389 -85.6712 -73.0225 -9.7350 0.4197 0.1242 -7.7281 -2.4603 10.1884 -9.7350 0.4197 0.1242 -87.5834 -9.8872 -29.7914 -23.8718 11.4124 -5.8562 31.5807 -4.1165 10.0097 -1.2496 -1467.8054 -940.3594 -513.6147 -219.8215 28.6698 -80.8591 28.2641 -4.2226 -5.8464 -531.7584 -372.0834 -219.2263 -8.2067 29.3370 6.0180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.144553 RMSD=6.803e-09 Dipole=1.4217834,-1.352141,1.0947761 Quadrupole=3.1165698,-4.2523777,1.1358079,3.8315105,1.2333063,-8.2833568 PG=C01 [X(B1F3H11O6)] 0 -1.4981478238 0.2626177914 -0.2051875235 0 -1.3379242032 -1.0321313788 -0.8065463383 0 -0.8094693379 1.2118105831 -1.0130764228 0 -2.8818260123 0.5651146548 -0.2217313877 0 -0.9363300282 0.3132677732 1.1231949837 0 -1.4016981761 -0.2658990203 1.7381615635 0 2.0622456538 0.4015552762 0.346416543 0 -0.5368102311 1.9670722101 1.7840657193 0 2.1847082367 -1.5968930414 1.1285445586 0 1.1774111794 -2.0607594829 -1.6190918134 0 0.2780890068 -1.7831078989 -1.3779109067 0 1.9513696585 0.6516193353 -1.5371495567 0 1.0564204569 1.0189174312 -1.4581785099 0 1.5817147497 -2.3280071717 -0.7663337517 0 1.7859567166 -0.3057382102 -1.6711291698 0 -0.2532361767 2.8371273864 2.1306709646 0 0.7060858052 2.8270662521 2.0289326148 0 1.8677838316 0.1502174036 1.2715350793 0 0.8894122408 0.1838686621 1.3028921465 0 2.2658997177 -2.5562523881 0.9167808161 0 3.2148801467 -2.7276506659 0.8795981625 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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5372;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; 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/ CONF48 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 46 655.9892570118 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) -0.0210169347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436551 0.000000 1.424054 2.314561 0.000000 1.416455 2.297137 2.310650 0.000000 1.443193 2.386478 2.321019 2.378489 0.000000 2.016244 2.658330 3.178627 2.592787 0.964461 0.000000 3.605547 3.865997 3.278945 4.979296 3.098812 3.792276 0.000000 2.790423 4.043300 2.910115 3.389367 1.825222 2.395057 3.357495 0.000000 4.335903 4.058629 4.630384 5.671622 3.659183 3.873692 2.149539 4.531911 0.000000 3.815209 2.836409 3.876166 5.032419 4.198100 4.598313 3.272484 5.544679 2.962993 0.000000 2.952167 1.871342 3.207090 4.103165 3.482116 3.851430 3.305945 4.972525 3.154709 0.971617 0.000000 3.718147 3.766730 2.865432 5.009749 3.940904 4.776250 1.903325 4.353381 3.495165 2.821830 2.958568 0.000000 2.944112 3.219365 1.927918 4.152653 3.336538 4.231984 2.156243 3.734907 3.847939 3.086250 2.909225 0.970607 0.000000 4.063469 3.194558 4.278896 5.346956 4.109404 4.407441 2.986576 5.425900 2.118654 0.980856 1.539604 3.099835 3.457815 0.000000 3.641065 3.321714 3.077698 4.964608 3.949970 4.667547 2.155711 4.743341 3.108739 1.858261 2.131259 0.980737 1.527182 2.224846 0.000000 3.692444 4.977445 3.582485 4.195870 2.802051 3.331937 3.804869 0.978543 5.158330 6.332201 5.825721 4.805168 4.230949 6.199863 5.337565 0.000000 4.052941 5.206854 3.762948 4.801565 3.136411 3.754162 3.248559 1.531124 4.750625 6.117276 5.748345 4.358927 3.943613 5.929167 4.966995 0.964754 0.000000 3.677341 3.999117 3.676155 4.996076 2.812765 3.328724 0.978177 3.057077 1.781371 3.704154 3.644783 2.854313 2.977295 3.221233 2.978903 3.529352 3.014749 0.000000 2.825057 3.299911 3.050668 4.085592 1.839122 2.375066 1.528977 2.333550 2.208914 3.695848 3.380742 3.067960 2.889413 3.327236 3.144568 3.005103 2.747223 0.979452 0.000000 4.834552 4.275552 5.232642 6.126844 4.304768 4.401325 3.019175 5.391459 0.985802 2.803742 3.132851 4.051067 4.459272 1.831142 3.463010 6.075205 5.714020 2.758501 3.090641 0.000000 5.686044 5.142557 5.941125 7.016057 5.151609 5.301900 3.377096 6.077307 1.549787 3.292336 3.822728 4.342418 4.915376 2.352878 3.796537 6.675310 6.202411 3.201626 3.750190 0.965051 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:1.3116,-.9227,-.2365;.259,-1.858,-.5213;1.2741,-.6281,1.1562;2.5375,-1.5661,-.5358;1.1443,.3142,-.9609;1.2211,.1915,-1.9145;-1.1682,1.5151,.7163;2.0195,1.7755,-.3052;-2.4164,1.1568,-.9967;-2.4171,-1.4865,.3421;-1.5265,-1.6957,.015;-1.2362,.3,2.1797;-.318,.0265,2.0242;-2.75,-.8112,-.2866;-1.751,-.341,1.6449;2.425,2.5848,.0666;1.6848,3.0498,.4749;-1.0315,1.9107,-.1678;-.2735,1.3987,-.5182;-3.1295,.6007,-1.3891;-3.9551,1.0264,-1.1274; 0.9450379 0.6328743 0.5135593 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= 2.73D-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 -783.144552975909 -783.144552975905 0.000000000003 -783.144552976 2 7.806403422090e+02 -3.184377450961e+03 9.646152331395e+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. PT1066.800S Wed Jun 28 09:10:48 2023 -24.64049 -24.63836 -24.63310 -19.12044 -19.11743 -19.11581 -19.11473 -19.11356 -19.11348 -6.84941 -1.19117 -1.14959 -1.14475 -1.01821 -1.00997 -1.00559 -1.00087 -0.99603 -0.99012 -0.57114 -0.53605 -0.52795 -0.52448 -0.52266 -0.51812 -0.51187 -0.49351 -0.48854 -0.43244 -0.42014 -0.41858 -0.40737 -0.40068 -0.39642 -0.39300 -0.39194 -0.38157 -0.37548 -0.36337 -0.35042 -0.32172 -0.31855 -0.31768 -0.31510 -0.31357 -0.31100 -0.00173 0.02802 0.03034 0.03304 0.06597 0.08296 0.09071 0.09636 0.11469 0.12677 0.13617 0.14208 0.15071 0.15119 0.15628 0.16856 0.17464 0.17570 0.18008 0.19371 0.20089 0.20751 0.20939 0.21379 0.23081 0.23569 0.24097 0.24400 0.25748 0.25829 0.26515 0.26773 0.27132 0.27931 0.28701 0.28972 0.29332 0.30423 0.31323 0.32002 0.32367 0.32841 0.34699 0.35709 0.37107 0.37396 0.40007 0.40282 0.44254 0.44904 0.46438 0.47998 0.50296 0.50675 0.51388 0.51600 0.53771 0.54998 0.55508 0.56114 0.57504 0.58838 0.59724 0.62610 0.63949 0.64544 0.66632 0.67909 0.69093 0.76526 0.94506 0.95795 0.96805 0.98188 0.99570 0.99844 1.00782 1.01724 1.02634 1.03099 1.04013 1.05830 1.06599 1.07731 1.08170 1.09376 1.10402 1.14219 1.16112 1.19798 1.23262 1.24466 1.25434 1.28156 1.30140 1.31690 1.31900 1.32467 1.34549 1.35257 1.36150 1.37056 1.38272 1.38904 1.39739 1.40217 1.40818 1.41818 1.43408 1.44216 1.45095 1.46254 1.47082 1.47817 1.49869 1.51281 1.53294 1.54714 1.57327 1.59172 1.62100 1.62907 1.65096 1.68240 1.70728 1.73795 1.75574 1.79457 1.82283 1.84821 1.96501 2.01410 2.03290 2.04972 2.06850 2.11279 2.16500 2.21859 2.24161 2.26016 2.27634 2.30945 2.33629 2.36516 2.39298 2.42956 2.49269 2.54582 2.57883 2.65009 2.66683 2.70623 2.72063 2.72671 2.74402 2.76280 2.76883 2.82023 3.07447 3.08014 3.10514 3.11139 3.11502 3.13485 3.14103 3.14638 3.15128 3.16064 3.16324 3.20713 3.22899 3.30251 3.33948 3.34856 3.35226 3.38518 3.52457 3.67769 3.70239 3.71967 3.74756 3.78289 3.79625 3.80755 3.81311 3.84113 3.84709 3.85434 3.87166 3.89430 3.90729 3.91188 3.93066 3.93974 3.95124 3.96288 3.97935 4.10039 4.21607 4.24233 4.36177 4.64759 4.66409 4.95733 5.01084 5.03041 5.05572 5.09094 5.10426 5.33241 5.34257 5.36851 5.39633 5.44635 5.47859 5.57344 5.66275 5.66591 5.69496 5.70968 5.77685 6.30597 6.32605 6.34637 6.38376 6.42425 6.45552 6.47453 6.61966 6.64322 14.55041 49.87408 49.89844 49.91193 49.92805 49.95613 49.96333 66.83250 66.84989 66.85522 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 1.036390 -0.487106 -0.504204 -0.455357 -0.860318 0.341406 0.368245 0.403948 0.419669 -0.752849 0.328045 -0.725864 0.325678 0.411295 0.380286 -0.719393 0.309953 -0.788487 0.404932 -0.757265 0.320996 -1.00000 -4.4516 2.2655 -2.7686 5.7109 -90.9389 -85.6712 -73.0225 -9.7350 0.4197 0.1242 -7.7281 -2.4603 10.1884 -9.7350 0.4197 0.1242 -87.5834 -9.8872 -29.7914 -23.8718 11.4124 -5.8562 31.5807 -4.1165 10.0097 -1.2496 -1467.8054 -940.3594 -513.6147 -219.8215 28.6698 -80.8591 28.2641 -4.2226 -5.8464 -531.7584 -372.0834 -219.2263 -8.2067 29.3370 6.0180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.144553 RMSD=6.803e-09 Dipole=1.4217834,-1.352141,1.0947761 Quadrupole=3.1165698,-4.2523777,1.1358079,3.8315105,1.2333063,-8.2833568 PG=C01 [X(B1F3H11O6)] 0 -1.4981478238 0.2626177914 -0.2051875235 0 -1.3379242032 -1.0321313788 -0.8065463383 0 -0.8094693379 1.2118105831 -1.0130764228 0 -2.8818260123 0.5651146548 -0.2217313877 0 -0.9363300282 0.3132677732 1.1231949837 0 -1.4016981761 -0.2658990203 1.7381615635 0 2.0622456538 0.4015552762 0.346416543 0 -0.5368102311 1.9670722101 1.7840657193 0 2.1847082367 -1.5968930414 1.1285445586 0 1.1774111794 -2.0607594829 -1.6190918134 0 0.2780890068 -1.7831078989 -1.3779109067 0 1.9513696585 0.6516193353 -1.5371495567 0 1.0564204569 1.0189174312 -1.4581785099 0 1.5817147497 -2.3280071717 -0.7663337517 0 1.7859567166 -0.3057382102 -1.6711291698 0 -0.2532361767 2.8371273864 2.1306709646 0 0.7060858052 2.8270662521 2.0289326148 0 1.8677838316 0.1502174036 1.2715350793 0 0.8894122408 0.1838686621 1.3028921465 0 2.2658997177 -2.5562523881 0.9167808161 0 3.2148801467 -2.7276506659 0.8795981625 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:-1.4981,.2626,-.2052;-1.3379,-1.0321,-.8065;-.8095,1.2118,-1.0131;-2.8818,.5651,-.2217;-.9363,.3133,1.1232;-1.4017,-.2659,1.7382;2.0622,.4016,.3464;-.5368,1.9671,1.7841;2.1847,-1.5969,1.1285;1.1774,-2.0608,-1.6191;.2781,-1.7831,-1.3779;1.9514,.6516,-1.5372;1.0564,1.0189,-1.4582;1.5817,-2.328,-.7663;1.786,-.3057,-1.6711;-.2532,2.8371,2.1307;.7061,2.8271,2.0289;1.8678,.1502,1.2715;.8894,.1839,1.3029;2.2659,-2.5563,.9168;3.2149,-2.7277,.8796; 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/ CONF48 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 46 655.9892570118 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) -0.0210169347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436551 0.000000 1.424054 2.314561 0.000000 1.416455 2.297137 2.310650 0.000000 1.443193 2.386478 2.321019 2.378489 0.000000 2.016244 2.658330 3.178627 2.592787 0.964461 0.000000 3.605547 3.865997 3.278945 4.979296 3.098812 3.792276 0.000000 2.790423 4.043300 2.910115 3.389367 1.825222 2.395057 3.357495 0.000000 4.335903 4.058629 4.630384 5.671622 3.659183 3.873692 2.149539 4.531911 0.000000 3.815209 2.836409 3.876166 5.032419 4.198100 4.598313 3.272484 5.544679 2.962993 0.000000 2.952167 1.871342 3.207090 4.103165 3.482116 3.851430 3.305945 4.972525 3.154709 0.971617 0.000000 3.718147 3.766730 2.865432 5.009749 3.940904 4.776250 1.903325 4.353381 3.495165 2.821830 2.958568 0.000000 2.944112 3.219365 1.927918 4.152653 3.336538 4.231984 2.156243 3.734907 3.847939 3.086250 2.909225 0.970607 0.000000 4.063469 3.194558 4.278896 5.346956 4.109404 4.407441 2.986576 5.425900 2.118654 0.980856 1.539604 3.099835 3.457815 0.000000 3.641065 3.321714 3.077698 4.964608 3.949970 4.667547 2.155711 4.743341 3.108739 1.858261 2.131259 0.980737 1.527182 2.224846 0.000000 3.692444 4.977445 3.582485 4.195870 2.802051 3.331937 3.804869 0.978543 5.158330 6.332201 5.825721 4.805168 4.230949 6.199863 5.337565 0.000000 4.052941 5.206854 3.762948 4.801565 3.136411 3.754162 3.248559 1.531124 4.750625 6.117276 5.748345 4.358927 3.943613 5.929167 4.966995 0.964754 0.000000 3.677341 3.999117 3.676155 4.996076 2.812765 3.328724 0.978177 3.057077 1.781371 3.704154 3.644783 2.854313 2.977295 3.221233 2.978903 3.529352 3.014749 0.000000 2.825057 3.299911 3.050668 4.085592 1.839122 2.375066 1.528977 2.333550 2.208914 3.695848 3.380742 3.067960 2.889413 3.327236 3.144568 3.005103 2.747223 0.979452 0.000000 4.834552 4.275552 5.232642 6.126844 4.304768 4.401325 3.019175 5.391459 0.985802 2.803742 3.132851 4.051067 4.459272 1.831142 3.463010 6.075205 5.714020 2.758501 3.090641 0.000000 5.686044 5.142557 5.941125 7.016057 5.151609 5.301900 3.377096 6.077307 1.549787 3.292336 3.822728 4.342418 4.915376 2.352878 3.796537 6.675310 6.202411 3.201626 3.750190 0.965051 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:1.3116,-.9227,-.2365;.259,-1.858,-.5213;1.2741,-.6281,1.1562;2.5375,-1.5661,-.5358;1.1443,.3142,-.9609;1.2211,.1915,-1.9145;-1.1682,1.5151,.7163;2.0195,1.7755,-.3052;-2.4164,1.1568,-.9967;-2.4171,-1.4865,.3421;-1.5265,-1.6957,.015;-1.2362,.3,2.1797;-.318,.0265,2.0242;-2.75,-.8112,-.2866;-1.751,-.341,1.6449;2.425,2.5848,.0666;1.6848,3.0498,.4749;-1.0315,1.9107,-.1678;-.2735,1.3987,-.5182;-3.1295,.6007,-1.3891;-3.9551,1.0264,-1.1274; 0.9450379 0.6328743 0.5135593 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= 5.92D-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 -783.148795448841 -783.181872602949 -0.033077154108 -783.182036718654 -0.000164115705 -783.182189231305 -0.000152512652 -783.182198345578 -0.000009114273 -783.182199278245 -0.000000932667 -783.182199303952 -0.000000025708 -783.182199315905 -0.000000011953 -783.182199315965 -0.000000000060 -783.182199316 9 7.805266247184e+02 -3.184685816345e+03 9.649996696739e+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. PT1238.400S Wed Jun 28 09:13:23 2023 -24.63855 -24.63652 -24.63134 -19.12012 -19.11545 -19.11541 -19.11438 -19.11346 -19.11315 -6.83926 -1.18748 -1.14667 -1.14182 -1.01679 -1.00805 -1.00416 -0.99950 -0.99426 -0.98859 -0.56781 -0.53390 -0.52645 -0.52278 -0.52109 -0.51667 -0.50964 -0.49071 -0.48567 -0.43119 -0.41983 -0.41766 -0.40633 -0.40027 -0.39627 -0.39278 -0.39186 -0.38083 -0.37493 -0.36255 -0.34936 -0.32184 -0.31832 -0.31762 -0.31547 -0.31352 -0.31105 -0.00225 0.02739 0.02980 0.03241 0.06431 0.08053 0.08934 0.09413 0.11258 0.12321 0.13361 0.13877 0.14628 0.14970 0.15236 0.15878 0.16897 0.17351 0.17718 0.19132 0.19528 0.20025 0.20488 0.21121 0.22006 0.22802 0.23831 0.23881 0.24674 0.25289 0.25510 0.25747 0.26493 0.26763 0.27176 0.28322 0.28630 0.29035 0.29589 0.31212 0.31471 0.32049 0.33244 0.34878 0.35522 0.36782 0.38761 0.39977 0.41254 0.42548 0.43651 0.43917 0.44769 0.46055 0.47819 0.49252 0.50115 0.50531 0.51660 0.52123 0.53385 0.54919 0.55400 0.56342 0.57505 0.57870 0.59698 0.60507 0.61316 0.61703 0.62648 0.63615 0.65133 0.65565 0.66127 0.67669 0.69448 0.70094 0.72336 0.72810 0.73636 0.75618 0.76085 0.77569 0.80584 0.80662 0.82092 0.83530 0.84827 0.86791 0.87382 0.88742 0.89784 0.91511 0.92735 0.94155 0.94512 0.96159 0.97454 0.97687 0.99602 0.99711 1.00302 1.00965 1.01698 1.02169 1.03068 1.04194 1.04908 1.05503 1.06387 1.07293 1.08114 1.09576 1.10226 1.11664 1.12494 1.13164 1.14273 1.16199 1.16695 1.17338 1.18474 1.19230 1.20459 1.21602 1.22697 1.23389 1.24030 1.26279 1.26541 1.27124 1.28403 1.29791 1.31100 1.32403 1.33487 1.33953 1.35379 1.36213 1.36988 1.37691 1.38540 1.40085 1.41503 1.42158 1.43283 1.43922 1.45632 1.45782 1.47432 1.48128 1.50957 1.51054 1.51919 1.54905 1.55215 1.57442 1.59958 1.60629 1.61372 1.62814 1.63614 1.64353 1.66919 1.68318 1.71645 1.73050 1.74295 1.76779 1.77120 1.80434 1.81679 1.85350 1.87228 1.90524 1.94506 1.96186 1.99571 2.00899 2.03740 2.06879 2.10734 2.14883 2.16230 2.19243 2.20810 2.22432 2.27340 2.28437 2.30154 2.31179 2.35061 2.43193 2.51447 2.54827 2.57087 2.67102 2.67959 2.69396 2.72570 2.73523 2.75758 2.77223 2.79340 2.80783 2.82633 2.84388 2.88445 2.88775 2.90205 3.02043 3.08808 3.12452 3.13654 3.14782 3.16507 3.18446 3.22194 3.23577 3.26872 3.27017 3.28411 3.30621 3.32897 3.34234 3.36974 3.37909 3.40109 3.40689 3.43049 3.45717 3.46446 3.48990 3.50451 3.51389 3.51711 3.54997 3.56683 3.58509 3.60547 3.61431 3.65660 3.80652 3.82521 3.85331 3.88093 3.92671 3.96443 3.98574 4.00204 4.05648 4.09167 4.11559 4.12571 4.14133 4.17336 4.18063 4.18244 4.22967 4.23509 4.27677 4.31910 4.33844 4.34762 4.35948 4.40292 4.64311 4.64948 4.65540 4.66474 4.66850 4.68296 4.69444 4.72746 4.73366 4.73920 4.74750 4.76189 4.78259 4.79243 4.81332 4.84735 4.85523 4.88508 4.89740 4.90175 4.91541 4.92926 4.95563 4.99569 5.00214 5.01470 5.01919 5.02585 5.03183 5.03930 5.05537 5.06450 5.09992 5.13998 5.15383 5.16672 5.19178 5.19676 5.21427 5.23018 5.24554 5.25848 5.27177 5.28196 5.31661 5.32833 5.34505 5.35267 5.36681 5.37170 5.37922 5.39249 5.40251 5.41930 5.44078 5.46141 5.46749 5.49493 5.50330 5.55043 5.55735 5.59636 5.60276 5.61241 5.61591 5.63225 5.63885 5.65250 5.69537 5.70391 5.72876 5.76767 5.80101 5.82397 5.82900 5.86090 5.89709 5.93865 5.98677 6.12767 6.42339 6.44380 6.49594 6.50274 6.53323 6.57959 6.65392 6.65922 6.66025 6.66361 6.68313 6.71675 6.72094 6.75178 6.80537 6.86331 6.87760 6.92325 6.94161 6.94862 6.98287 6.99711 7.00511 7.01837 7.03557 7.05579 7.07197 7.09177 7.11229 7.11425 7.13607 7.15809 7.23944 7.33141 7.36059 7.39797 7.42072 7.43364 7.65066 8.05233 8.07004 14.33581 14.35506 14.35799 14.37279 14.37888 14.38373 14.38672 14.39319 14.40171 14.40913 14.41521 14.44103 14.45973 14.46138 14.47373 14.48953 14.52105 14.58328 14.64661 14.68098 14.68257 14.70274 14.71272 14.71551 15.00602 15.06789 15.09283 15.09725 15.09885 15.10041 15.99728 19.33658 19.35202 19.36927 19.37364 19.37970 19.40146 19.40620 19.41476 19.44649 19.46458 19.52287 19.56660 19.58838 19.62955 19.65197 50.01328 50.02718 50.05110 50.05602 50.07091 50.19069 67.00210 67.06422 67.07173 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 1.345314 -0.518332 -0.510497 -0.577195 -0.991144 0.304017 0.370426 0.487786 0.482575 -0.807889 0.373980 -0.776762 0.354752 0.432288 0.402340 -0.799858 0.306652 -0.826869 0.449060 -0.793220 0.292577 -1.00000 -4.4120 2.2681 -2.6933 5.6448 -89.5317 -84.7881 -72.2145 -9.1183 0.2963 0.1999 -7.3535 -2.6100 9.9636 -9.1183 0.2963 0.1999 -85.5298 -9.2638 -28.9126 -23.2391 11.8195 -5.4260 29.8532 -3.7844 10.2099 -1.3567 -1450.4981 -931.9287 -506.6099 -206.5047 28.0967 -76.6300 27.6956 -4.8782 -4.3376 -522.8612 -366.8219 -218.5638 -8.4328 27.5107 5.6554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1821993 RMSD=6.606e-09 Dipole=1.4212532,-1.3239288,1.0767441 Quadrupole=2.9023543,-3.9784298,1.0760755,3.6825113,0.9467021,-7.9455026 PG=C01 [X(B1F3H11O6)] 0 -1.4981478238 0.2626177914 -0.2051875235 0 -1.3379242032 -1.0321313788 -0.8065463383 0 -0.8094693379 1.2118105831 -1.0130764228 0 -2.8818260123 0.5651146548 -0.2217313877 0 -0.9363300282 0.3132677732 1.1231949837 0 -1.4016981761 -0.2658990203 1.7381615635 0 2.0622456538 0.4015552762 0.346416543 0 -0.5368102311 1.9670722101 1.7840657193 0 2.1847082367 -1.5968930414 1.1285445586 0 1.1774111794 -2.0607594829 -1.6190918134 0 0.2780890068 -1.7831078989 -1.3779109067 0 1.9513696585 0.6516193353 -1.5371495567 0 1.0564204569 1.0189174312 -1.4581785099 0 1.5817147497 -2.3280071717 -0.7663337517 0 1.7859567166 -0.3057382102 -1.6711291698 0 -0.2532361767 2.8371273864 2.1306709646 0 0.7060858052 2.8270662521 2.0289326148 0 1.8677838316 0.1502174036 1.2715350793 0 0.8894122408 0.1838686621 1.3028921465 0 2.2658997177 -2.5562523881 0.9167808161 0 3.2148801467 -2.7276506659 0.8795981625