Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization acidity/ CONF20 water EM64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1486,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.3921;1.128,.8169,.3683; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228490/Gau-19284.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228490/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF20 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 19 28 21 29 23 24 26 26 27 29 30 1.4124 1.4137 1.4203 1.4352 1.9792 2.0755 0.9622 1.8629 0.9624 1.8305 0.9791 1.7535 0.9852 0.9818 0.9624 1.7819 0.9772 0.975 1.8455 0.9725 1.7667 1.9248 0.9743 1.9011 0.9627 1.761 0.9643 0.9834 1.7872 0.982 0.9637 0.9853 0.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 8 8 11 9 9 13 8 8 17 16 7 7 13 9 9 21 23 23 24 4 11 11 26 17 17 17 19 19 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 30 23 6 15 15 11 14 14 13 15 15 17 24 24 28 13 19 19 21 29 29 24 26 26 22 26 27 27 19 29 30 29 30 30 108.0979 107.0863 112.787 108.708 107.6723 112.3551 125.6003 122.9317 112.2266 114.2033 103.8759 97.1624 98.1059 103.7649 96.7933 99.5943 104.2193 103.2238 95.3458 100.5552 164.5758 99.7514 103.6321 93.7112 103.9154 94.9743 99.8783 104.2972 95.869 97.7778 163.1547 95.3106 102.8575 103.6893 157.686 107.4853 87.9029 94.7721 88.6096 103.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 12 5 18 16 22 20 3 10 12 10 12 5 18 16 22 20 3 8 9 11 13 15 19 24 26 29 30 8 9 11 13 15 19 24 26 29 30 16 20 25 18 12 28 22 25 28 28 16 20 25 18 12 28 22 25 28 28 1 1 1 1 7 5 1 1 1 7 1 1 1 1 7 5 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.8408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4809 176.1215 174.6191 178.3814 165.6755 176.1804 174.0319 172.4917 179.414 181.6509 186.5794 173.7856 173.051 175.1467 179.2336 185.2722 186.1525 186.0373 192.5836 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 24 8 8 17 17 16 16 16 7 7 7 13 13 13 9 9 9 21 21 21 24 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 5 5 5 28 28 28 23 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 17 17 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 23 23 25 25 25 25 30 30 30 23 23 23 6 15 6 15 6 15 17 19 29 22 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 28 28 23 26 23 26 19 29 30 17 29 30 17 29 30 17 19 30 17 19 30 4 4 11 27 11 27 146.1349 30.2212 -91.7399 -67.3882 49.1762 168.2422 -61.5287 -179.4147 179.2967 61.4107 59.6259 -58.2601 -99.3503 102.9795 8.4045 11.2646 27.5544 -71.0578 -94.6735 166.7143 110.4903 9.729 6.0644 -94.6969 -7.5708 -112.3177 91.4341 -13.3128 -125.5347 -21.533 -25.2807 78.721 127.6789 27.4876 22.5417 -77.6496 -27.7945 70.3192 90.9453 -6.0624 -13.1495 -110.1572 71.8055 -112.4185 -9.3837 -43.0726 129.1951 26.3267 -142.3046 29.9631 -72.9053 150.2277 -29.4438 59.2855 45.8058 -133.8656 -45.1363 -81.4324 18.1572 -96.1668 7.1502 8.6869 112.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1059.7861086416 30 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= 388 RedAO= T EigKep= 1.82D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 33 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00146 0.00203 0.00319 0.00353 0.00404 0.00422 0.00479 0.00524 0.00707 0.00783 0.00920 0.01113 0.01279 0.01381 0.01563 0.01846 0.01938 0.02569 0.02708 0.03189 0.03275 0.03627 0.04034 0.04111 0.04347 0.04703 0.04890 0.05029 0.05058 0.05257 0.05312 0.05496 0.05773 0.05907 0.06146 0.06218 0.06296 0.06590 0.06611 0.06662 0.06886 0.07244 0.07374 0.07459 0.07617 0.07812 0.08082 0.08334 0.08461 0.08619 0.08864 0.09548 0.10325 0.10667 0.11796 0.12234 0.12734 0.13831 0.15558 0.16691 0.19499 0.33082 0.40197 0.40856 0.43081 0.46090 0.47635 0.48293 0.48904 0.49117 0.50004 0.50196 0.50600 0.51420 0.51547 0.52161 0.53623 0.54650 0.55004 0.55136 0.56145 0.57815 0.65425 -1.31581279e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.69115 2.70958 2.72569 2.69445 3.52432 3.58177 1.82284 3.50274 1.82391 3.51538 1.85286 3.44761 1.85861 1.85295 1.83195 3.51100 1.85059 1.84998 3.49786 1.84575 3.43894 3.60941 1.85228 3.50298 1.83122 3.49778 1.83374 1.85724 3.50628 1.85368 1.83405 1.85633 1.83747 1.88599 1.85942 1.98294 1.87945 1.88771 1.96446 2.12630 2.23949 1.95136 1.98818 1.88298 1.72043 1.66063 1.79230 1.70070 1.65556 1.83806 1.80680 1.62987 1.72801 2.86954 1.92528 1.83264 1.64188 1.79588 1.62056 1.61718 1.81323 1.57663 1.73468 2.92302 1.62454 1.62805 1.80597 2.71195 1.87952 1.54702 1.67729 1.61042 1.79365 2.95090 2.95940 2.90642 3.10662 3.20214 2.94652 3.02080 2.94237 2.89157 3.18393 3.18254 3.22622 3.05498 2.95314 3.05168 3.03402 3.20927 3.22489 3.25351 3.28832 2.51913 0.51688 -1.61048 -1.08807 0.93175 3.01075 -1.02684 3.11597 -3.12058 1.02222 1.08842 -1.05196 -1.75531 1.81218 0.12719 0.12347 0.58808 -1.12639 -1.56612 3.00259 2.10386 0.38014 0.30499 -1.41873 -0.19509 -2.00105 1.47309 -0.33287 -2.42098 -0.55460 -0.75765 1.10874 2.02848 0.41634 0.18569 -1.42645 -0.51811 1.15246 1.36054 -0.23433 -0.45132 -2.04619 1.67274 -1.73846 0.05872 -0.68409 2.62068 0.82662 -2.60361 0.70116 -1.09289 2.72926 -0.45133 1.16206 0.93327 -2.24733 -0.63394 -1.22588 0.51525 -1.57394 0.05023 0.23457 1.85874 0.00007 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00012 0.00007 -0.00011 0.00000 0.00006 -0.00000 0.00015 -0.00000 0.00006 -0.00001 -0.00026 0.00001 -0.00001 0.00002 0.00015 0.00003 -0.00001 -0.00039 -0.00003 -0.00048 0.00048 -0.00000 -0.00016 -0.00001 -0.00031 -0.00001 0.00002 -0.00029 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00011 0.00004 0.00008 -0.00036 0.00012 0.00007 0.00004 -0.00009 0.00014 -0.00019 -0.00001 -0.00025 0.00005 -0.00006 0.00003 0.00020 0.00014 0.00002 -0.00014 0.00001 0.00014 0.00001 0.00019 0.00018 0.00006 -0.00022 -0.00011 -0.00004 -0.00000 0.00018 0.00004 0.00034 -0.00065 -0.00005 0.00032 0.00008 -0.00005 -0.00010 -0.00001 -0.00013 -0.00015 -0.00008 -0.00016 0.00044 0.00004 -0.00017 -0.00001 0.00031 0.00003 -0.00014 0.00051 0.00013 -0.00028 -0.00002 -0.00016 0.00029 -0.00052 0.00036 0.00045 0.00039 0.00061 0.00054 0.00057 0.00065 0.00069 0.00063 0.00067 0.00068 0.00072 -0.00012 -0.00044 -0.00080 -0.00483 -0.00058 -0.00035 -0.00066 -0.00043 0.00007 -0.00008 0.00010 -0.00005 0.00028 0.00024 0.00009 0.00004 -0.00004 0.00002 0.00001 0.00006 0.00034 0.00013 0.00041 0.00020 -0.00013 0.00012 -0.00003 0.00017 -0.00011 0.00008 -0.00035 -0.00035 -0.00045 -0.00020 -0.00028 -0.00024 -0.00005 -0.00013 -0.00009 -0.00000 0.00006 0.00014 -0.00001 0.00006 0.00014 0.00438 0.00420 -0.00055 -0.00035 -0.00051 -0.00031 0.00012 -0.00005 -0.00005 -0.00005 -0.00007 -0.00024 -0.00001 -0.00019 0.00001 -0.00031 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00014 -0.00001 0.00002 0.00020 0.00000 0.00037 -0.00008 0.00002 -0.00012 -0.00002 -0.00009 -0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00006 -0.00001 0.00017 0.00006 -0.00008 -0.00008 0.00004 0.00008 0.00011 0.00016 -0.00002 0.00000 -0.00009 -0.00007 -0.00002 0.00025 -0.00006 0.00000 0.00005 0.00003 -0.00010 0.00001 0.00012 0.00001 0.00000 -0.00003 -0.00014 0.00002 0.00011 0.00001 0.00007 -0.00015 0.00004 0.00001 0.00027 0.00006 0.00017 0.00012 -0.00005 -0.00002 -0.00010 -0.00021 0.00011 0.00028 -0.00003 0.00008 0.00013 -0.00038 -0.00034 0.00015 0.00013 -0.00006 -0.00004 0.00014 0.00004 0.00006 0.00001 0.00008 0.00004 0.00008 0.00013 0.00007 0.00018 0.00012 0.00012 0.00005 -0.00006 -0.00019 -0.00006 -0.00006 -0.00010 -0.00021 -0.00025 -0.00036 -0.00014 -0.00007 -0.00022 -0.00015 0.00016 0.00013 0.00022 0.00019 -0.00001 -0.00004 0.00014 0.00011 -0.00012 -0.00002 -0.00012 -0.00002 0.00014 0.00003 -0.00014 -0.00024 -0.00011 -0.00022 0.00051 0.00023 0.00026 0.00026 0.00046 0.00045 -0.00001 0.00019 0.00018 -0.00009 -0.00023 -0.00020 -0.00014 -0.00028 -0.00024 0.00004 0.00008 0.00009 -0.00006 0.00010 -0.00004 0.00009 0.00007 0.00002 -0.00015 -0.00007 -0.00019 -0.00002 -0.00004 0.00000 -0.00025 0.00002 -0.00023 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00020 -0.00003 -0.00011 0.00040 0.00002 -0.00028 -0.00003 -0.00040 -0.00002 -0.00001 -0.00027 0.00002 -0.00001 0.00003 -0.00001 -0.00004 -0.00005 0.00000 -0.00006 0.00004 0.00010 -0.00030 0.00012 0.00023 0.00010 -0.00018 0.00006 -0.00014 0.00007 -0.00014 0.00021 -0.00009 0.00004 0.00011 0.00007 0.00000 0.00011 -0.00005 0.00014 0.00005 0.00021 0.00009 0.00008 -0.00010 -0.00010 -0.00004 -0.00003 0.00004 0.00007 0.00045 -0.00064 0.00001 0.00017 0.00012 -0.00004 0.00017 0.00005 0.00005 -0.00003 -0.00014 -0.00018 0.00033 -0.00017 -0.00005 0.00026 0.00028 0.00011 -0.00001 0.00013 -0.00021 -0.00013 0.00011 -0.00023 0.00025 -0.00039 0.00040 0.00051 0.00040 0.00069 0.00058 0.00065 0.00079 0.00077 0.00081 0.00079 0.00080 0.00078 -0.00017 -0.00062 -0.00085 -0.00489 -0.00068 -0.00056 -0.00091 -0.00079 -0.00007 -0.00014 -0.00013 -0.00020 0.00044 0.00037 0.00030 0.00024 -0.00005 -0.00002 0.00015 0.00018 0.00021 0.00011 0.00029 0.00018 0.00001 0.00015 -0.00016 -0.00007 -0.00023 -0.00013 0.00016 -0.00012 -0.00019 0.00006 0.00018 0.00021 -0.00006 0.00006 0.00010 -0.00010 -0.00017 -0.00006 -0.00015 -0.00022 -0.00011 0.00441 0.00428 -0.00046 -0.00041 -0.00041 -0.00035 2.69124 2.70965 2.72571 2.69430 3.52426 3.58158 1.82283 3.50270 1.82391 3.51513 1.85288 3.44738 1.85860 1.85295 1.83195 3.51102 1.85061 1.84999 3.49767 1.84572 3.43882 3.60981 1.85230 3.50270 1.83119 3.49738 1.83372 1.85723 3.50600 1.85370 1.83404 1.85636 1.83747 1.88594 1.85937 1.98295 1.87939 1.88775 1.96456 2.12599 2.23961 1.95160 1.98828 1.88281 1.72049 1.66049 1.79237 1.70057 1.65577 1.83797 1.80684 1.62998 1.72807 2.86954 1.92539 1.83259 1.64202 1.79593 1.62078 1.61727 1.81330 1.57652 1.73457 2.92298 1.62450 1.62809 1.80603 2.71240 1.87887 1.54703 1.67746 1.61053 1.79361 2.95107 2.95945 2.90647 3.10659 3.20200 2.94634 3.02113 2.94220 2.89151 3.18420 3.18283 3.22633 3.05497 2.95327 3.05147 3.03389 3.20939 3.22466 3.25377 3.28794 2.51952 0.51738 -1.61008 -1.08738 0.93233 3.01140 -1.02605 3.11674 -3.11977 1.02301 1.08922 -1.05118 -1.75548 1.81156 0.12634 0.11858 0.58740 -1.12695 -1.56703 3.00181 2.10379 0.38000 0.30486 -1.41893 -0.19465 -2.00068 1.47339 -0.33264 -2.42103 -0.55462 -0.75750 1.10891 2.02869 0.41645 0.18598 -1.42627 -0.51810 1.15261 1.36038 -0.23440 -0.45155 -2.04633 1.67290 -1.73858 0.05853 -0.68403 2.62085 0.82683 -2.60366 0.70122 -1.09280 2.72917 -0.45151 1.16200 0.93312 -2.24756 -0.63404 -1.22147 0.51953 -1.57441 0.04982 0.23417 1.85839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.001511 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.578377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 19 28 21 29 23 24 26 26 27 29 30 1.4241 1.4338 1.4424 1.4258 1.865 1.8954 0.9646 1.8536 0.9652 1.8603 0.9805 1.8244 0.9835 0.9805 0.9694 1.8579 0.9793 0.979 1.851 0.9767 1.8198 1.91 0.9802 1.8537 0.969 1.8509 0.9704 0.9828 1.8554 0.9809 0.9705 0.9823 0.9723 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 8 8 11 9 9 13 8 8 17 16 7 7 13 9 9 21 23 23 24 4 11 11 26 17 17 17 19 19 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 30 23 6 15 15 11 14 14 13 15 15 17 24 24 28 13 19 19 21 29 29 24 26 26 22 26 27 27 19 29 30 29 30 30 108.0591 106.5368 113.6144 107.6848 108.1576 112.5551 121.8278 128.3132 111.8049 113.9142 107.8869 98.5734 95.1472 102.6911 97.4431 94.8567 105.3132 103.522 93.3849 99.0074 164.4124 110.3103 105.0024 94.0726 102.8964 92.8515 92.6578 103.8902 90.3341 99.3896 167.4766 93.0791 93.2805 103.4743 155.3835 107.6883 88.6376 96.1015 92.27 102.7683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 5 18 16 22 20 3 10 12 10 12 5 18 16 22 20 8 9 11 13 15 19 24 26 29 30 8 9 11 13 15 19 24 26 29 16 20 25 18 12 28 22 25 28 28 16 20 25 18 12 28 22 25 28 1 1 1 1 7 5 1 1 1 7 1 1 1 1 7 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5613 166.5258 177.9965 183.4689 168.8229 173.079 168.5852 165.6745 182.426 182.3464 184.849 175.0375 169.2024 174.8483 173.8367 183.8778 184.7727 186.4127 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 24 8 8 17 17 16 16 16 7 7 7 13 13 13 9 9 9 21 21 21 24 26 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 3 3 3 4 4 4 5 5 5 5 5 5 28 28 28 23 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 17 17 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 23 23 25 25 25 30 30 30 23 23 23 6 15 6 15 6 15 17 19 29 22 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 28 28 23 26 23 26 19 29 30 17 29 30 17 29 30 17 19 30 17 19 30 4 4 11 27 11 144.3352 29.6148 -92.2736 -62.3416 53.3853 172.5033 -58.8333 178.5321 -178.7963 58.5691 62.3617 -60.2728 -100.5717 103.8302 7.2875 7.0744 33.6944 -64.5375 -89.7322 172.036 120.5424 21.7806 17.4745 -81.2874 -11.1776 -114.6515 84.4017 -19.0722 -138.712 -31.7762 -43.4099 63.5259 116.2233 23.8544 10.6393 -81.7295 -29.6854 66.0311 77.9532 -13.4263 -25.8588 -117.2383 95.8407 -99.6067 3.3643 -39.1956 150.1537 47.3618 -149.1757 40.1736 -62.6182 156.3753 -25.8596 66.5811 53.4722 -128.7626 -36.322 -70.2377 29.5214 -90.1804 2.8779 13.44 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0322470872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7337,-1.0238,-1.1546;-2.0365,-.8614,-1.6755;-.1436,.2558,-1.0408;-.8704,-1.5797,.1452;.1088,-1.8183,-2.0022;-.2287,-2.7121,-2.1161;3.1859,.8303,-1.7564;-.7134,2.6265,1.6616;2.2656,-1.9974,.7545;-1.3732,3.1579,.039;-2.1375,2.5423,.0101;2.7134,-2.1559,-.9334;3.1093,-1.2679,-1.0318;-.7156,2.733,-.5206;1.8328,-2.0722,-1.3437;-.3723,2.1801,2.4634;.438,1.7446,2.1479;3.6896,.4839,-1.0132;3.1487,.7213,-.2385;1.9815,-1.7812,1.6727;1.0465,-2.0097,1.6857;-2.1743,.1175,2.2637;-1.7109,-.5415,1.7338;-1.5113,.8312,2.398;-3.41,1.2978,.0936;-3.0573,.8612,.8994;-3.1669,.6945,-.6175;1.7843,.883,1.0755;1.8648,-.0466,1.392;1.128,.8169,.3683; 0.000000 1.412414 0.000000 1.413672 2.287769 0.000000 1.420276 2.278351 2.302964 0.000000 1.435152 2.371653 2.299984 2.372208 0.000000 2.007515 2.624420 3.157848 2.609196 0.962172 0.000000 4.377575 5.490093 3.453632 5.087004 4.067424 4.933299 0.000000 4.610449 5.005260 3.639789 4.473954 5.818629 6.558009 5.487565 0.000000 3.686245 5.069849 3.755511 3.221822 3.504747 3.869435 3.891992 5.574753 0.000000 4.395487 4.419760 3.331717 4.765398 5.579061 6.357043 5.424585 1.830491 6.350601 0.000000 4.005531 3.799566 3.210662 4.314489 5.301944 5.981116 5.864269 2.182390 6.367937 0.981818 0.000000 3.634952 4.978682 3.740276 3.786651 2.835466 3.219259 3.133375 6.430251 1.753468 6.773622 6.818664 0.000000 3.852757 5.201813 3.592105 4.161831 3.201191 3.795203 2.221168 6.085604 2.105932 6.389668 6.567566 0.977206 0.000000 3.809949 3.999737 2.595087 4.366523 4.856884 5.694923 4.513199 2.184855 5.735012 0.962351 1.529614 5.985772 5.558696 0.000000 2.778860 4.067871 3.068793 3.125175 1.862864 2.292541 3.228942 6.131337 2.143651 6.288468 6.236207 0.975027 1.540678 5.501116 0.000000 4.846221 5.399205 4.004369 4.445037 6.013422 6.702770 5.682393 0.979061 5.227867 2.799284 3.044056 6.313537 6.018941 3.054236 6.118759 0.000000 4.465766 5.247142 3.566842 4.095494 5.479597 6.203891 4.861107 1.529712 4.391345 3.118591 3.440927 5.466735 5.130480 3.070674 5.357665 0.972537 0.000000 4.675352 5.919146 3.840089 5.137492 4.370374 5.175284 0.962370 5.579626 3.362918 5.821500 6.264169 2.815600 1.845482 4.970669 3.176564 5.609243 4.706931 0.000000 4.353980 5.608483 3.420395 4.646956 4.335964 5.169108 1.522264 4.706997 3.026038 5.144062 5.596559 2.991696 2.141901 4.365701 3.279700 4.671814 3.753642 0.974257 0.000000 3.992489 5.310488 4.003551 3.241500 4.124773 4.484072 4.475448 5.166304 0.985198 6.190176 6.198693 2.732768 2.974909 5.697681 3.034072 4.675220 3.878038 3.906713 3.358178 0.000000 3.493990 4.703258 3.739242 2.496417 3.810016 4.070953 4.948826 4.959066 1.534133 5.938918 5.802264 3.107976 3.491488 5.519604 3.130357 4.491380 3.831241 4.526389 3.947142 0.962689 0.000000 3.881085 4.061410 3.881089 3.011438 5.211399 5.565562 6.738084 2.965187 5.144294 3.851720 3.310631 6.267353 6.379459 4.089202 5.819422 2.746245 3.079794 6.727474 5.912716 4.607129 3.902911 0.000000 3.087051 3.439704 3.284796 2.075490 4.347312 4.661551 6.167755 3.322124 4.346378 4.083126 3.558510 5.412383 5.604512 4.098171 4.936745 3.119526 3.164665 6.145120 5.394378 3.895441 3.124235 0.964332 0.000000 4.082464 4.442323 3.745262 3.361267 5.385804 5.880275 6.270808 2.098154 4.996742 3.316287 3.003708 6.153789 6.125421 3.573303 5.797714 1.766743 2.167188 6.229542 5.355270 4.421630 3.888514 0.983356 1.537948 0.000000 3.756325 3.110989 3.611358 3.838219 5.146308 5.575205 6.866321 3.390588 6.596003 2.758944 1.781900 7.104772 7.095840 3.113963 6.396061 3.952534 4.384843 7.231319 6.592299 6.406421 5.773556 2.762140 2.993318 3.022059 0.000000 3.629215 3.261864 3.552581 3.362920 5.061997 5.464732 6.784703 3.031781 6.043679 2.975229 2.112694 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3.198785 2.803720 3.431392 2.915328 2.122224 2.929363 2.111924 3.029853 3.119571 3.871393 3.430602 3.329614 4.571697 4.219182 4.408366 0.967028 1.528549 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.948184 3.251866 3.056651 4.193755 4.443638 7.184175 3.843542 5.995966 2.979038 2.144825 6.463435 6.625533 2.908326 5.643831 4.436216 4.705597 7.201963 6.531418 5.782470 4.915152 3.100066 2.896248 3.446297 0.970539 1.532260 0.000000 3.739453 4.894887 2.830015 3.552046 4.327891 5.116317 3.246037 3.098183 2.961478 4.035180 4.515240 3.734512 3.254885 3.470662 3.731041 2.862883 1.910020 2.818102 1.853697 2.809290 2.967070 4.129456 3.722391 3.516137 5.475184 4.980540 5.289884 0.000000 3.656657 4.910233 3.107687 3.181165 4.139422 4.803330 3.656129 3.672351 2.138800 4.662674 4.982932 3.289519 3.008529 4.074084 3.377274 3.308295 2.398605 3.029787 2.188209 1.850947 2.128706 3.960483 3.443930 3.517272 5.640760 5.049335 5.405141 0.982329 0.000000 2.890432 4.000383 1.864992 2.960964 3.564581 4.402165 3.207435 2.860317 3.042839 3.381357 3.830414 3.548259 3.146820 2.680200 3.302035 2.915539 2.122575 2.983548 2.127073 3.023451 2.921669 3.885591 3.381152 3.367148 4.791635 4.417925 4.509347 0.972349 1.527297 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0522,1.5781,-.2347;1.2378,2.2975,-.5584;-.0282,.4399,-1.103;.2225,1.0907,1.1121;-1.1409,2.3427,-.3929;-1.1341,3.1353,.1568;-3.4054,-1.2465,-2.2666;1.9354,-2.2671,-.6086;-2.5821,-.0269,1.5779;2.3722,-.9883,-1.8869;2.9479,-.4191,-1.3336;-3.474,.889,.2763;-3.5542,.1528,-.3645;1.5186,-.5305,-1.8472;-2.6923,1.4013,-.015;1.6255,-2.795,.1574;.6567,-2.6715,.1428;-3.5763,-1.4242,-1.3334;-2.7203,-1.7387,-.9741;-1.951,-.5157,2.1525;-1.1474,.0233,2.0986;2.2778,-.7158,1.9103;1.5276,-.1169,1.7684;2.0595,-1.5016,1.3618;3.6381,.7589,-.0735;3.2872,.2401,.6814;2.9473,1.4217,-.2329;-1.1058,-1.9748,-.0944;-1.4059,-1.6208,.7714;-.7145,-1.1939,-.5219; 0.5951701 0.3746332 0.3164160 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -1.24070123e+00 1.18127826e+00 -7.00777052e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003770303 -0.002909328 -0.003230723 -0.009579813 0.001957745 -0.002953183 0.004426453 0.008755832 0.002806634 -0.000018813 -0.002254858 0.009604897 0.004049695 -0.001519946 -0.001694844 -0.001479668 -0.001297875 0.000001511 -0.000774929 0.001498286 -0.003550677 -0.000986849 0.001207228 -0.001559660 0.000703436 -0.000764458 -0.001542147 -0.000209879 0.002917444 0.001666637 -0.002074091 -0.001329491 -0.000164974 0.002481723 -0.002232790 0.000893445 0.001608398 0.001751208 -0.000358686 0.002875461 -0.001343775 -0.002432116 -0.004601682 0.000614714 -0.001711757 -0.001233091 0.000971745 0.002702168 0.003666272 -0.001621131 -0.000941080 0.002576711 -0.001750494 -0.000284698 -0.002043908 0.000956929 0.003638108 0.001833403 0.000275900 0.002305437 -0.004045670 -0.000753737 0.000188292 -0.002920553 0.000193473 0.001902828 0.002506680 -0.003819085 -0.003492507 0.001222555 0.001304982 0.000759956 -0.002086163 0.002524681 0.000692205 0.000386283 -0.000767520 0.001886763 0.001562857 -0.003370920 -0.003995172 0.001366085 0.001722769 0.001561473 0.000460921 -0.000482002 0.000615400 -0.003442127 -0.000435524 -0.003313530 0.009604897 0.002727938 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59482575241 -1012.59482629409 -0.000000541680 -1012.59482629265 0.000000001439 -1012.59482630094 -0.000000008285 -1012.59482630101 -0.000000000072 -1012.59482630 5 1.009318670500e+03 -4.564172523681e+03 1.467869698980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT26593.700S Tue Aug 1 00:38:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.980775 -0.473190 -0.470279 -0.478040 -0.778116 0.309049 0.306001 0.390428 0.396741 -0.713073 0.406915 -0.818614 0.409823 0.308389 0.406675 -0.807027 0.402656 -0.692065 0.379097 -0.719903 0.307527 -0.755637 0.318559 0.428310 -0.737945 0.395906 0.319852 -0.788507 0.430803 0.334890 -1.00000 -24.65216 -24.64703 -24.64364 -19.12460 -19.12361 -19.11816 -19.11758 -19.11733 -19.11529 -19.11484 -19.11318 -19.11113 -6.85658 -1.20075 -1.16014 -1.15423 -1.02336 -1.01770 -1.00961 -1.00822 -1.00471 -1.00418 -1.00063 -0.99085 -0.98959 -0.58073 -0.53858 -0.53367 -0.52990 -0.52845 -0.52429 -0.52145 -0.52063 -0.51765 -0.51599 -0.49850 -0.49351 -0.43853 -0.43514 -0.42593 -0.41328 -0.40969 -0.40851 -0.40179 -0.40080 -0.39610 -0.39243 -0.39092 -0.38718 -0.38274 -0.37320 -0.35583 -0.32534 -0.32093 -0.31951 -0.31897 -0.31792 -0.31673 -0.31516 -0.31088 -0.31032 -0.00397 0.02307 0.02433 0.03254 0.06638 0.07760 0.07964 0.08426 0.08829 0.11379 0.11631 0.12450 0.12754 0.13114 0.13743 0.14177 0.14946 0.15250 0.16103 0.16448 0.17279 0.17319 0.17845 0.18125 0.18653 0.18947 0.19887 0.20440 0.20969 0.21675 0.21847 0.22626 0.23172 0.23522 0.23985 0.24575 0.24942 0.25296 0.25673 0.26057 0.26385 0.26699 0.26842 0.27084 0.27308 0.27815 0.28129 0.28659 0.28933 0.29913 0.30530 0.31022 0.32061 0.33020 0.34289 0.34518 0.36451 0.38528 0.39567 0.39852 0.43125 0.43542 0.46024 0.46587 0.47944 0.48811 0.49522 0.49824 0.50225 0.51071 0.52178 0.52947 0.53062 0.53637 0.54459 0.55591 0.56084 0.56786 0.57550 0.58114 0.58363 0.59979 0.60450 0.62060 0.63733 0.64552 0.65337 0.66227 0.67259 0.67607 0.68970 0.69900 0.70716 0.77918 0.95135 0.96206 0.96492 0.97191 0.97984 0.98645 0.98883 0.99765 1.00689 1.02004 1.03012 1.03353 1.03860 1.04700 1.05683 1.06016 1.06293 1.07146 1.07584 1.08069 1.08167 1.09116 1.10882 1.11856 1.12417 1.13358 1.15341 1.17193 1.17842 1.24061 1.24776 1.25030 1.25663 1.26818 1.28274 1.29062 1.30957 1.31862 1.33679 1.34564 1.34931 1.36176 1.37073 1.37167 1.38247 1.39991 1.40298 1.40724 1.41353 1.42439 1.43241 1.44732 1.45461 1.45733 1.46746 1.47534 1.49037 1.49341 1.50855 1.51508 1.52562 1.53484 1.53955 1.55334 1.55608 1.57366 1.58358 1.60184 1.61915 1.63078 1.65337 1.65934 1.69061 1.69686 1.69917 1.72408 1.74858 1.75212 1.76205 1.77344 1.78427 1.80508 1.82302 1.83290 2.00858 2.03377 2.05040 2.08573 2.11699 2.16175 2.16348 2.20262 2.21757 2.22900 2.26032 2.27005 2.29028 2.30365 2.30666 2.35672 2.37069 2.38474 2.39255 2.40898 2.44284 2.45817 2.48149 2.59676 2.63758 2.64518 2.68105 2.69132 2.69721 2.71534 2.71869 2.72753 2.73154 2.74231 2.75728 2.77271 2.77959 2.78795 2.80189 2.81296 3.08102 3.08579 3.09237 3.09724 3.11954 3.12648 3.12880 3.13367 3.14186 3.14573 3.14878 3.15398 3.16223 3.16332 3.17418 3.17981 3.21114 3.21745 3.24060 3.30739 3.32866 3.33616 3.35008 3.35995 3.37560 3.38011 3.39775 3.52785 3.67093 3.68364 3.71476 3.72863 3.74349 3.76321 3.77482 3.79146 3.79754 3.81715 3.82998 3.83694 3.83976 3.85282 3.86496 3.88243 3.91370 3.92200 3.92793 3.93197 3.93509 3.94272 3.94444 3.95309 3.96456 3.97523 4.09708 4.20002 4.22818 4.35419 4.65009 4.66848 5.01960 5.02977 5.03866 5.05112 5.05189 5.06723 5.08312 5.08551 5.19175 5.29913 5.33873 5.35434 5.40640 5.42034 5.42656 5.44448 5.46918 5.49266 5.56630 5.66322 5.68265 5.68939 5.69932 5.71625 5.72517 5.74464 5.76249 6.31901 6.37879 6.40931 6.47131 6.51932 6.52732 6.60317 6.65655 6.66097 14.54940 49.88133 49.90449 49.90855 49.92038 49.92710 49.93181 49.94712 49.96498 49.97130 66.83890 66.85342 66.85473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.012180 -0.472893 -0.464359 -0.497353 -0.740865 0.314417 0.315481 0.389515 0.382783 -0.721592 0.381021 -0.809901 0.413732 0.316752 0.398695 -0.798279 0.397055 -0.726230 0.394002 -0.723729 0.319268 -0.749896 0.318570 0.409790 -0.738876 0.387740 0.325785 -0.769546 0.398260 0.338474 -1.00000 -1.29715213e+00 1.38209664e+00 -1.00802487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2970 3.5129 -2.5621 5.4567 -146.3164 -105.8651 -100.5552 2.7814 8.9252 7.4315 -28.7375 11.7138 17.0237 2.7814 8.9252 7.4315 10.6613 80.2099 -42.4766 -22.4159 11.4470 -25.4687 -32.4259 13.4935 13.0417 -5.3253 -3525.8890 -1417.4958 -859.9522 -37.6665 61.4920 30.4614 41.8667 111.0701 42.1139 -793.8617 -639.0274 -364.7849 -10.6384 -15.0702 46.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5948263 8.711E-9 1.904E-5 -11.4840101,5.6941295,5.7898806,17.5216872,0.3328722,-4.3663124 C01 [X(B1F3H17O9)] 0.6908804 -0.7211214 -1.900415 0.000078207 -0.000011969 0.000049062 -0.000060328 0.000013111 -0.000017291 -0.000016821 -0.000018266 -0.000006490 0.000018991 0.000019782 -0.000024276 -0.000016172 -0.000002136 0.000036197 0.000022431 -0.000000176 -0.000007951 0.000001886 0.000018296 0.000003018 -0.000017734 -0.000000625 -0.000030404 0.000004884 -0.000002340 0.000022266 0.000008685 -0.000021148 -0.000015135 -0.000004597 -0.000005045 0.000006405 0.000003476 -0.000002517 0.000030243 0.000004567 -0.000004046 0.000000145 0.000002237 0.000015434 0.000002644 -0.000011631 -0.000005492 -0.000025155 0.000015077 0.000022181 0.000006870 -0.000002819 -0.000018608 0.000007443 0.000011078 -0.000023799 -0.000015537 -0.000018512 -0.000000313 0.000020309 -0.000014803 0.000005731 -0.000022521 0.000013243 0.000006221 0.000015387 0.000024743 0.000025221 -0.000011903 -0.000031771 -0.000026506 0.000005880 -0.000014037 -0.000013157 0.000000059 -0.000009360 -0.000002188 0.000000791 -0.000001520 0.000004121 0.000007080 0.000006584 -0.000003986 -0.000013214 -0.000000106 0.000035692 -0.000034686 -0.000003059 -0.000009766 0.000008913 0.000007177 0.000006295 0.000001850 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.72,-.8091,-1.1214;-2.0478,-.5733,-1.5791;-.0459,.4539,-1.0431;-.8342,-1.3286,.2194;.0356,-1.6639,-1.9766;-.383,-2.5266,-2.0816;3.8466,.9395,-1.5082;-.6943,2.619,1.4709;2.0928,-2.0557,.7049;-1.4725,2.8367,-.2047;-2.303,2.3402,-.0457;2.6606,-2.1253,-1.0274;3.132,-1.2671,-1.041;-.913,2.1798,-.6465;1.7788,-1.942,-1.4111;-.2878,2.3189,2.3111;.5258,1.8629,2.0212;3.9564,.363,-.742;3.2817,.6652,-.0983;1.6666,-1.8767,1.5731;.7234,-1.8593,1.3515;-1.9921,.1032,2.3952;-1.5624,-.4806,1.7501;-1.3877,.8761,2.4532;-3.5891,1.0358,.2645;-3.1486,.7209,1.0824;-3.238,.4471,-.4225;1.8293,.8756,1.0341;1.8336,-.0433,1.3813;1.1977,.8237,.2966; Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization acidity/ CONF20 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.72,-.8091,-1.1214;-2.0478,-.5733,-1.5791;-.0459,.4539,-1.0431;-.8342,-1.3286,.2194;.0356,-1.6639,-1.9766;-.383,-2.5266,-2.0816;3.8466,.9395,-1.5082;-.6943,2.619,1.4709;2.0928,-2.0557,.7049;-1.4725,2.8367,-.2047;-2.303,2.3402,-.0457;2.6606,-2.1253,-1.0274;3.132,-1.2671,-1.041;-.913,2.1799,-.6465;1.7788,-1.942,-1.4111;-.2878,2.3189,2.3111;.5258,1.8629,2.0212;3.9564,.363,-.742;3.2817,.6652,-.0983;1.6666,-1.8767,1.5731;.7234,-1.8593,1.3515;-1.9921,.1032,2.3952;-1.5624,-.4806,1.7501;-1.3877,.8761,2.4531;-3.5891,1.0358,.2645;-3.1486,.7209,1.0824;-3.238,.4471,-.4225;1.8293,.8756,1.0341;1.8336,-.0433,1.3813;1.1977,.8237,.2966; Optimization acidity/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 19 28 21 29 23 24 26 26 27 29 30 1.4241 1.4338 1.4424 1.4258 1.865 1.8954 0.9646 1.8536 0.9652 1.8603 0.9805 1.8244 0.9835 0.9805 0.9694 1.8579 0.9793 0.979 1.851 0.9767 1.8198 1.91 0.9802 1.8537 0.969 1.8509 0.9704 0.9828 1.8554 0.9809 0.9705 0.9823 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 1 6 8 8 11 9 9 13 8 8 17 16 7 7 13 9 9 21 23 23 24 4 11 11 26 17 17 17 19 19 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 30 23 6 15 15 11 14 14 13 15 15 17 24 24 28 13 19 19 21 29 29 24 26 26 22 26 27 27 19 29 30 29 30 30 108.0591 106.5368 113.6144 107.6848 108.1576 112.5551 121.8278 128.3132 111.8049 113.9142 107.8869 98.5734 95.1472 102.6911 97.4431 94.8567 105.3132 103.522 93.3849 99.0074 164.4124 110.3103 105.0024 94.0726 102.8964 92.8515 92.6578 103.8902 90.3341 99.3896 167.4766 93.0791 93.2805 103.4743 155.3835 107.6883 88.6376 96.1015 92.27 102.7683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 12 5 18 16 22 20 3 10 12 10 12 5 18 16 22 20 3 8 9 11 13 15 19 24 26 29 30 8 9 11 13 15 19 24 26 29 30 16 20 25 18 12 28 22 25 28 28 16 20 25 18 12 28 22 25 28 28 1 1 1 1 7 5 1 1 1 7 1 1 1 1 7 5 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.0742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5613 166.5258 177.9965 183.4689 168.8229 173.079 168.5852 165.6745 182.426 182.3464 184.849 175.0375 169.2024 174.8483 173.8367 183.8778 184.7727 186.4127 188.407 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 24 8 8 17 17 16 16 16 7 7 7 13 13 13 9 9 9 21 21 21 24 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 5 5 5 28 28 28 23 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 17 17 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 23 23 25 25 25 25 30 30 30 23 23 23 6 15 6 15 6 15 17 19 29 22 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 28 28 23 26 23 26 19 29 30 17 29 30 17 29 30 17 19 30 17 19 30 4 4 11 27 11 27 144.3352 29.6148 -92.2736 -62.3416 53.3853 172.5033 -58.8333 178.5321 -178.7963 58.5691 62.3617 -60.2728 -100.5717 103.8302 7.2875 7.0744 33.6944 -64.5375 -89.7322 172.036 120.5424 21.7806 17.4745 -81.2874 -11.1776 -114.6515 84.4017 -19.0722 -138.712 -31.7762 -43.4099 63.5259 116.2233 23.8544 10.6393 -81.7295 -29.6854 66.0311 77.9532 -13.4263 -25.8588 -117.2383 95.8407 -99.6067 3.3643 -39.1956 150.1537 47.3618 -149.1757 40.1736 -62.6182 156.3753 -25.8596 66.5811 53.4722 -128.7626 -36.322 -70.2377 29.5214 -90.1804 2.8779 13.44 106.4982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00027 0.00093 0.00117 0.00141 0.00192 0.00212 0.00253 0.00270 0.00288 0.00340 0.00400 0.00443 0.00473 0.00508 0.00580 0.00638 0.00710 0.00725 0.00767 0.00823 0.00844 0.00883 0.00933 0.00984 0.01015 0.01050 0.01116 0.01175 0.01229 0.01289 0.01313 0.01356 0.01402 0.01514 0.01670 0.01697 0.01700 0.01721 0.01765 0.01829 0.01870 0.02003 0.02167 0.02331 0.02553 0.02829 0.04246 0.04366 0.04781 0.05195 0.05525 0.05764 0.06205 0.06341 0.06840 0.07047 0.07518 0.08087 0.08468 0.12133 0.13048 0.21223 0.21463 0.26424 0.37004 0.38930 0.41893 0.43133 0.43719 0.44446 0.45064 0.45542 0.45771 0.45999 0.46368 0.47401 0.48589 0.49797 0.50580 0.50782 0.52649 0.52977 0.53821 Angle between quadratic step and forces= 81.38 degrees. 1 2 3 0.00342769 0.00005915 0.00000002 0.00004462 0.00000754 0.00000754 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.69115 2.70958 2.72569 2.69445 3.52432 3.58177 1.82284 3.50274 1.82391 3.51538 1.85286 3.44761 1.85861 1.85295 1.83195 3.51100 1.85059 1.84998 3.49786 1.84575 3.43894 3.60941 1.85228 3.50298 1.83122 3.49778 1.83374 1.85724 3.50628 1.85368 1.83405 1.85633 1.83747 1.88599 1.85942 1.98294 1.87945 1.88771 1.96446 2.12630 2.23949 1.95136 1.98818 1.88298 1.72043 1.66063 1.79230 1.70070 1.65556 1.83806 1.80680 1.62987 1.72801 2.86954 1.92528 1.83264 1.64188 1.79588 1.62056 1.61718 1.81323 1.57663 1.73468 2.92302 1.62454 1.62805 1.80597 2.71195 1.87952 1.54702 1.67729 1.61042 1.79365 2.95090 2.95940 2.90642 3.10662 3.20214 2.94652 3.02080 2.94237 2.89157 3.18393 3.18254 3.22622 3.05498 2.95314 3.05168 3.03402 3.20927 3.22489 3.25351 3.28832 2.51913 0.51688 -1.61048 -1.08807 0.93175 3.01075 -1.02684 3.11597 -3.12058 1.02222 1.08842 -1.05196 -1.75531 1.81218 0.12719 0.12347 0.58808 -1.12639 -1.56612 3.00259 2.10386 0.38014 0.30499 -1.41873 -0.19509 -2.00105 1.47309 -0.33287 -2.42098 -0.55460 -0.75765 1.10874 2.02848 0.41634 0.18569 -1.42645 -0.51811 1.15246 1.36054 -0.23433 -0.45132 -2.04619 1.67274 -1.73846 0.05872 -0.68409 2.62068 0.82662 -2.60361 0.70116 -1.09289 2.72926 -0.45133 1.16206 0.93327 -2.24733 -0.63394 -1.22588 0.51525 -1.57394 0.05023 0.23457 1.85874 0.00007 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00011 -0.00021 -0.00007 0.00038 0.00020 -0.00003 -0.00072 0.00001 -0.00127 0.00009 -0.00011 -0.00002 0.00002 -0.00001 -0.00027 -0.00000 0.00006 -0.00049 -0.00002 0.00040 0.00119 0.00005 -0.00011 -0.00003 -0.00089 -0.00002 -0.00004 0.00008 0.00000 0.00004 0.00009 -0.00003 -0.00008 -0.00000 -0.00008 0.00010 0.00001 0.00006 0.00041 0.00208 0.00028 0.00102 -0.00117 -0.00022 -0.00065 0.00020 -0.00032 0.00082 -0.00010 0.00001 -0.00011 0.00284 0.00081 0.00323 -0.00010 0.00076 0.00001 0.00074 -0.00030 -0.00004 -0.00025 0.00012 -0.00193 0.00009 -0.00085 -0.00002 0.00713 -0.00515 -0.00060 -0.00175 0.00041 0.00007 0.00066 -0.00038 0.00040 -0.00022 -0.00060 0.00017 0.00109 -0.00081 0.00134 0.00195 -0.00035 0.00041 0.00055 -0.00118 -0.00097 0.00030 0.00096 -0.00061 -0.00048 0.00102 0.00187 0.00187 0.00173 0.00719 0.00714 0.00726 0.00179 0.00236 0.00194 0.00250 0.00177 0.00234 0.00365 -0.00347 -0.00185 -0.03926 -0.00267 -0.00242 -0.00282 -0.00256 0.00146 -0.00150 0.00134 -0.00163 0.00221 0.00224 0.00159 0.00162 -0.00166 -0.00098 -0.00110 -0.00043 0.00084 0.00109 0.00088 0.00113 0.00750 0.00811 0.00122 0.00143 0.00106 0.00127 -0.00729 -0.00709 -0.00746 0.00565 0.00404 0.00397 0.00194 0.00033 0.00026 -0.00102 -0.00081 -0.00043 -0.00102 -0.00081 -0.00043 0.03308 0.03313 -0.00243 -0.00324 -0.00251 -0.00333 0.00036 -0.00011 -0.00020 -0.00007 0.00038 0.00021 -0.00003 -0.00072 0.00001 -0.00127 0.00009 -0.00011 -0.00003 0.00002 -0.00001 -0.00027 -0.00000 0.00006 -0.00049 -0.00003 0.00039 0.00118 0.00005 -0.00011 -0.00003 -0.00089 -0.00002 -0.00004 0.00008 0.00000 0.00004 0.00009 -0.00003 -0.00008 -0.00001 -0.00008 0.00010 0.00000 0.00008 0.00041 0.00206 0.00027 0.00103 -0.00117 -0.00022 -0.00065 0.00020 -0.00032 0.00082 -0.00011 0.00002 -0.00012 0.00284 0.00085 0.00323 -0.00010 0.00075 0.00001 0.00074 -0.00030 -0.00002 -0.00026 0.00012 -0.00196 0.00009 -0.00085 -0.00003 0.00713 -0.00516 -0.00060 -0.00175 0.00041 0.00007 0.00066 -0.00037 0.00040 -0.00021 -0.00060 0.00018 0.00110 -0.00081 0.00135 0.00194 -0.00035 0.00041 0.00055 -0.00118 -0.00097 0.00030 0.00097 -0.00061 -0.00048 0.00102 0.00189 0.00189 0.00174 0.00721 0.00716 0.00727 0.00179 0.00235 0.00194 0.00250 0.00177 0.00233 0.00366 -0.00347 -0.00184 -0.03926 -0.00267 -0.00242 -0.00282 -0.00256 0.00146 -0.00150 0.00134 -0.00162 0.00221 0.00224 0.00159 0.00162 -0.00166 -0.00098 -0.00111 -0.00043 0.00083 0.00109 0.00088 0.00114 0.00749 0.00809 0.00120 0.00142 0.00103 0.00125 -0.00728 -0.00710 -0.00747 0.00565 0.00404 0.00397 0.00194 0.00033 0.00026 -0.00101 -0.00081 -0.00043 -0.00102 -0.00081 -0.00043 0.03307 0.03312 -0.00243 -0.00324 -0.00251 -0.00332 2.69151 2.70947 2.72549 2.69439 3.52470 3.58198 1.82281 3.50202 1.82392 3.51411 1.85295 3.44750 1.85858 1.85297 1.83193 3.51074 1.85059 1.85004 3.49738 1.84573 3.43933 3.61060 1.85233 3.50287 1.83120 3.49689 1.83372 1.85720 3.50636 1.85368 1.83409 1.85642 1.83744 1.88591 1.85940 1.98286 1.87955 1.88771 1.96453 2.12670 2.24155 1.95164 1.98921 1.88182 1.72021 1.65998 1.79249 1.70038 1.65638 1.83796 1.80682 1.62975 1.73085 2.87039 1.92851 1.83254 1.64263 1.79589 1.62131 1.61688 1.81320 1.57637 1.73479 2.92106 1.62463 1.62721 1.80594 2.71909 1.87435 1.54642 1.67554 1.61082 1.79372 2.95156 2.95903 2.90683 3.10641 3.20153 2.94669 3.02190 2.94156 2.89291 3.18588 3.18219 3.22664 3.05553 2.95195 3.05071 3.03432 3.21024 3.22428 3.25303 3.28935 2.52101 0.51877 -1.60874 -1.08086 0.93891 3.01802 -1.02504 3.11833 -3.11864 1.02473 1.09019 -1.04963 -1.75165 1.80871 0.12535 0.08421 0.58540 -1.12881 -1.56894 3.00003 2.10532 0.37864 0.30632 -1.42036 -0.19288 -1.99881 1.47468 -0.33125 -2.42264 -0.55558 -0.75875 1.10831 2.02931 0.41743 0.18657 -1.42531 -0.51062 1.16055 1.36174 -0.23291 -0.45029 -2.04494 1.66546 -1.74557 0.05125 -0.67844 2.62471 0.83059 -2.60166 0.70149 -1.09264 2.72825 -0.45215 1.16163 0.93225 -2.24815 -0.63437 -1.19281 0.54837 -1.57638 0.04699 0.23206 1.85542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.013535 0.003439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.787213e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.4137524630 30 30 30 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) -0.0337344447 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424094 0.000000 1.433848 2.312996 0.000000 1.442371 2.297342 2.322256 0.000000 1.425843 2.384922 2.315853 2.385616 0.000000 1.996310 2.615204 3.174186 2.633068 0.964606 0.000000 4.905250 6.085798 3.950126 5.480791 4.639036 5.498349 0.000000 4.297969 4.617919 3.380558 4.143655 5.546263 6.260514 5.684647 0.000000 3.577847 4.955636 3.731977 3.054769 3.402329 3.757095 4.116451 5.496101 0.000000 3.833894 3.721289 2.901031 4.235254 5.066520 5.785736 5.795844 1.860257 6.121628 0.000000 3.685302 3.302288 3.106073 3.960850 5.023008 5.614022 6.474476 2.228420 6.261840 0.980539 0.000000 3.629006 4.988147 3.738677 3.795116 2.829170 3.245847 3.321282 6.324983 1.824397 6.510098 6.748515 0.000000 3.880011 5.253670 3.613998 4.162147 3.258909 3.876133 2.365994 6.004327 2.179521 6.224356 6.598729 0.979290 0.000000 3.032611 3.120454 1.971789 3.614603 4.176520 4.948817 4.993448 2.173458 5.366613 0.969424 1.522795 5.608018 5.329070 0.000000 2.758884 4.067439 3.034031 3.140468 1.853570 2.337626 3.548010 5.935058 2.142248 5.904470 6.071507 0.978967 1.556842 4.981958 0.000000 4.664029 5.157133 3.845461 4.240086 5.861016 6.540901 5.795130 0.980492 5.232946 2.828622 3.101020 6.292058 5.982583 3.026177 6.023383 0.000000 4.309007 5.051794 3.420824 3.909260 5.353578 6.076701 4.933232 1.537274 4.420768 3.145832 3.535874 5.455024 5.095700 3.047475 5.275230 0.976730 0.000000 4.835996 6.134118 4.014635 5.170680 4.583134 5.382794 0.965169 5.622743 3.378867 5.990117 6.601127 2.819986 1.850989 5.198172 3.240801 5.582159 4.653351 0.000000 4.385693 5.668338 3.465595 4.584468 4.414711 5.248878 1.543405 4.699862 3.076025 5.227829 5.830813 3.005971 2.155140 4.493376 3.283234 4.613253 3.677226 0.980185 0.000000 3.754407 5.042980 3.899839 2.896033 3.912216 4.240257 4.709307 5.078914 0.983532 5.935531 6.013382 2.795098 3.058193 5.294900 2.987029 4.686887 3.935299 3.952057 3.444294 0.000000 3.049799 4.233394 3.417147 1.997369 3.404020 3.668177 5.075981 4.698840 1.527027 5.412582 5.361655 3.079438 3.446213 4.794177 2.958525 4.404564 3.787100 4.446743 3.875558 0.969042 0.000000 3.849257 4.031909 3.966481 2.850451 5.132909 5.435681 7.072931 2.977970 4.919702 3.808126 3.325594 6.190959 6.319940 3.837867 5.735016 2.796574 3.094584 6.730077 5.860610 4.240449 3.509150 0.000000 3.010433 3.365670 3.312906 1.895391 4.223965 4.500963 6.472329 3.231037 4.115047 3.851493 3.425020 5.315411 5.517858 3.639172 4.826247 3.126763 3.150659 6.113904 5.309958 3.522348 2.698982 0.970371 0.000000 4.007835 4.335371 3.768643 3.186975 5.300918 5.757709 6.564655 2.117490 4.874950 3.303863 3.037439 6.124673 6.101674 3.396044 5.735932 1.819807 2.195966 6.247558 5.325278 4.204863 3.626620 0.982807 1.537992 0.000000 3.681869 2.892051 3.821406 3.630715 5.044763 5.336106 7.644740 3.513149 6.483452 2.818419 1.857943 7.121852 7.223689 3.049704 6.363148 4.090684 4.550063 7.642057 6.890437 6.149594 5.306674 2.821433 2.934954 3.108354 0.000000 3.618757 3.157605 3.770395 3.209618 5.018338 5.310878 7.462683 3.126890 5.943357 2.990388 2.147080 6.804319 6.921486 3.180504 6.130879 3.499604 3.960662 7.344206 6.538069 5.493085 4.660660 1.855442 2.098876 2.236869 0.980924 0.000000 2.899382 1.948184 3.251866 3.056651 4.193755 4.443638 7.184175 3.843542 5.995966 2.979038 2.144825 6.463435 6.625533 2.908326 5.643831 4.436216 4.705597 7.201963 6.531418 5.782470 4.915152 3.100066 2.896248 3.446297 0.970539 1.532260 0.000000 3.739453 4.894887 2.830015 3.552046 4.327891 5.116317 3.246037 3.098183 2.961478 4.035180 4.515240 3.734512 3.254885 3.470662 3.731041 2.862883 1.910020 2.818102 1.853697 2.809290 2.967070 4.129456 3.722391 3.516137 5.475184 4.980540 5.289884 0.000000 3.656657 4.910233 3.107687 3.181165 4.139422 4.803330 3.656129 3.672351 2.138800 4.662674 4.982932 3.289519 3.008529 4.074084 3.377274 3.308295 2.398605 3.029787 2.188209 1.850947 2.128706 3.960483 3.443930 3.517272 5.640760 5.049335 5.405141 0.982329 0.000000 2.890432 4.000383 1.864992 2.960964 3.564581 4.402165 3.207435 2.860317 3.042839 3.381357 3.830414 3.548259 3.146820 2.680200 3.302035 2.915539 2.122575 2.983548 2.127073 3.023451 2.921669 3.885591 3.381152 3.367148 4.791635 4.417925 4.509347 0.972349 1.527297 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0522,1.5781,-.2347;1.2378,2.2975,-.5584;-.0282,.4399,-1.103;.2225,1.0907,1.1121;-1.1409,2.3427,-.3929;-1.1341,3.1353,.1568;-3.4054,-1.2465,-2.2666;1.9354,-2.2671,-.6086;-2.5821,-.0269,1.5779;2.3722,-.9883,-1.8869;2.9479,-.4191,-1.3336;-3.474,.889,.2763;-3.5542,.1528,-.3645;1.5186,-.5305,-1.8472;-2.6923,1.4013,-.015;1.6255,-2.795,.1574;.6567,-2.6715,.1428;-3.5763,-1.4242,-1.3334;-2.7203,-1.7387,-.9741;-1.951,-.5157,2.1525;-1.1474,.0233,2.0986;2.2778,-.7158,1.9103;1.5276,-.1169,1.7684;2.0595,-1.5016,1.3618;3.6381,.7589,-.0735;3.2872,.2401,.6814;2.9473,1.4217,-.2329;-1.1058,-1.9748,-.0944;-1.4059,-1.6208,.7714;-.7145,-1.1939,-.5219; 0.5951701 0.3746332 0.3164160 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= 388 RedAO= T EigKep= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59482630102 -1012.59482630 1 1.009318695865e+03 -4.564172513921e+03 1.467869663855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.51D+01 1.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.44D+00 1.70D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.57D-02 1.59D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 8.85D-05 6.96D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.46D-07 3.62D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.05D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 1.82D-13 2.90D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.44D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.420 0.592 119.009 1.264 0.725 116.869 112.031 0.694 111.068 1.033 0.429 109.567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9753S Tue Aug 1 00:58:59 2023 -24.65216 -24.64703 -24.64364 -19.12461 -19.12361 -19.11816 -19.11758 -19.11732 -19.11529 -19.11484 -19.11318 -19.11113 -6.85658 -1.20075 -1.16014 -1.15423 -1.02336 -1.01770 -1.00961 -1.00822 -1.00471 -1.00418 -1.00063 -0.99085 -0.98959 -0.58073 -0.53858 -0.53367 -0.52990 -0.52845 -0.52429 -0.52145 -0.52064 -0.51765 -0.51599 -0.49850 -0.49351 -0.43853 -0.43514 -0.42593 -0.41328 -0.40969 -0.40851 -0.40179 -0.40080 -0.39610 -0.39243 -0.39092 -0.38718 -0.38274 -0.37320 -0.35583 -0.32534 -0.32093 -0.31951 -0.31897 -0.31792 -0.31673 -0.31516 -0.31088 -0.31032 -0.00397 0.02307 0.02433 0.03254 0.06638 0.07760 0.07964 0.08426 0.08829 0.11379 0.11631 0.12450 0.12754 0.13114 0.13743 0.14177 0.14946 0.15250 0.16103 0.16448 0.17279 0.17319 0.17845 0.18125 0.18653 0.18947 0.19887 0.20440 0.20969 0.21675 0.21847 0.22626 0.23172 0.23522 0.23985 0.24575 0.24942 0.25296 0.25673 0.26057 0.26385 0.26699 0.26842 0.27084 0.27308 0.27815 0.28129 0.28659 0.28933 0.29913 0.30530 0.31022 0.32061 0.33020 0.34289 0.34518 0.36451 0.38528 0.39567 0.39852 0.43125 0.43542 0.46024 0.46587 0.47944 0.48811 0.49522 0.49824 0.50225 0.51071 0.52178 0.52947 0.53062 0.53637 0.54459 0.55591 0.56084 0.56786 0.57550 0.58114 0.58363 0.59979 0.60450 0.62060 0.63733 0.64552 0.65337 0.66227 0.67259 0.67607 0.68970 0.69900 0.70716 0.77918 0.95135 0.96206 0.96492 0.97191 0.97984 0.98645 0.98883 0.99765 1.00689 1.02004 1.03012 1.03353 1.03860 1.04700 1.05683 1.06016 1.06293 1.07146 1.07584 1.08069 1.08167 1.09116 1.10882 1.11856 1.12417 1.13358 1.15341 1.17193 1.17842 1.24061 1.24776 1.25030 1.25663 1.26818 1.28274 1.29062 1.30957 1.31862 1.33679 1.34564 1.34931 1.36176 1.37073 1.37167 1.38247 1.39991 1.40298 1.40724 1.41353 1.42439 1.43241 1.44732 1.45461 1.45733 1.46746 1.47534 1.49037 1.49341 1.50855 1.51508 1.52562 1.53484 1.53955 1.55334 1.55608 1.57366 1.58358 1.60184 1.61915 1.63078 1.65337 1.65934 1.69061 1.69686 1.69917 1.72408 1.74858 1.75212 1.76205 1.77344 1.78427 1.80508 1.82302 1.83290 2.00858 2.03377 2.05040 2.08573 2.11699 2.16175 2.16348 2.20262 2.21757 2.22900 2.26032 2.27005 2.29028 2.30365 2.30666 2.35672 2.37069 2.38474 2.39255 2.40898 2.44284 2.45817 2.48149 2.59676 2.63758 2.64518 2.68105 2.69132 2.69721 2.71534 2.71869 2.72753 2.73154 2.74231 2.75728 2.77271 2.77959 2.78795 2.80189 2.81296 3.08102 3.08579 3.09236 3.09724 3.11954 3.12648 3.12880 3.13367 3.14186 3.14573 3.14878 3.15398 3.16223 3.16332 3.17418 3.17981 3.21114 3.21745 3.24060 3.30739 3.32866 3.33616 3.35008 3.35995 3.37560 3.38011 3.39775 3.52785 3.67093 3.68364 3.71476 3.72863 3.74349 3.76321 3.77482 3.79146 3.79754 3.81715 3.82998 3.83694 3.83976 3.85282 3.86496 3.88243 3.91370 3.92200 3.92793 3.93197 3.93509 3.94272 3.94444 3.95309 3.96456 3.97523 4.09708 4.20002 4.22818 4.35419 4.65009 4.66848 5.01960 5.02977 5.03866 5.05112 5.05189 5.06723 5.08312 5.08551 5.19175 5.29913 5.33873 5.35434 5.40640 5.42034 5.42656 5.44448 5.46918 5.49266 5.56630 5.66322 5.68265 5.68939 5.69932 5.71625 5.72517 5.74464 5.76249 6.31901 6.37879 6.40931 6.47131 6.51932 6.52732 6.60317 6.65655 6.66097 14.54940 49.88133 49.90449 49.90855 49.92038 49.92710 49.93181 49.94712 49.96498 49.97130 66.83890 66.85342 66.85473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.012180 -0.472893 -0.464358 -0.497353 -0.740865 0.314417 0.315481 0.389515 0.382783 -0.721593 0.381021 -0.809902 0.413732 0.316752 0.398696 -0.798280 0.397055 -0.726230 0.394002 -0.723728 0.319268 -0.749897 0.318570 0.409791 -0.738875 0.387740 0.325785 -0.769547 0.398260 0.338474 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.012180 -0.472893 -0.464358 -0.497353 -0.426448 -0.023820 0.002526 -0.011710 -0.016747 -0.021677 -0.021536 -0.025351 -0.032813 -1.00000 -1.29715213e+00 1.38209727e+00 -1.00802700e+00 1.19419864e+02 5.92276903e-01 1.19009313e+02 1.26419889e+00 7.24813583e-01 1.16868723e+02 -7.8683 -6.7988 0.0010 0.0012 0.0014 10.9694 29.6885 38.7123 44.6118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0663 38.4277 44.5361 49.4211 62.7763 64.6042 70.0744 73.4496 76.3054 111.0405 123.6827 126.5373 142.2988 147.9300 153.8028 174.8944 186.4462 190.6236 193.3470 202.2202 204.6153 210.3377 213.6393 225.4752 251.7431 289.8319 347.9725 353.1640 368.3849 381.1593 391.4527 411.9746 428.1705 449.2378 454.5155 485.2679 499.1839 508.1120 510.1577 525.5544 537.0307 574.2245 588.2644 599.4400 612.4302 642.4883 661.7020 699.4587 708.7090 735.9024 736.7259 753.6995 755.2095 856.3885 871.1229 879.5327 912.0267 1065.8816 1122.4651 1619.0165 1634.1071 1645.4853 1649.7082 1655.1200 1661.9904 1665.5702 1673.8076 3405.0545 3414.6231 3458.6347 3471.4044 3483.7311 3487.8987 3517.4069 3523.5193 3541.4135 3583.6058 3686.0589 3717.7773 3723.8325 3749.9392 3757.7587 3829.5994 3836.1344 7.5055 6.9146 6.0311 8.1755 8.6173 7.3072 8.2073 7.2459 7.1609 6.6700 7.6664 7.0443 6.7469 6.6668 7.2718 7.2595 7.4775 7.8873 6.4659 8.2096 7.6692 7.2426 7.4297 7.0865 1.1184 1.5139 2.5021 1.1103 1.3620 2.2073 1.1451 1.0477 1.0661 1.0309 1.0866 5.5384 3.7850 4.6573 1.4455 1.0421 1.0621 1.0651 1.0660 1.0502 1.0651 1.0512 1.0536 1.0673 1.0981 6.5002 1.0434 1.0379 1.0546 3.8228 1.0393 1.0413 7.8579 6.9524 1.7124 1.0747 1.0694 1.0737 1.0762 1.0742 1.0767 1.0746 1.0709 1.0624 1.0624 1.0629 1.0641 1.0605 1.0624 1.0543 1.0634 1.0840 1.0712 1.0656 1.0663 1.0675 1.0661 1.0656 1.0678 1.0653 0.0037 0.0060 0.0070 0.0118 0.0200 0.0180 0.0237 0.0230 0.0246 0.0485 0.0691 0.0665 0.0805 0.0860 0.1013 0.1308 0.1531 0.1689 0.1424 0.1978 0.1892 0.1888 0.1998 0.2123 0.0418 0.0749 0.1785 0.0816 0.1089 0.1889 0.1034 0.1048 0.1152 0.1226 0.1323 0.7684 0.5557 0.7084 0.2216 0.1696 0.1805 0.2069 0.2174 0.2223 0.2354 0.2557 0.2718 0.3077 0.3250 2.0741 0.3337 0.3474 0.3544 1.6518 0.4647 0.4746 3.8510 4.6538 1.2711 1.6597 1.6824 1.7129 1.7257 1.7337 1.7523 1.7564 1.7677 7.2578 7.2985 7.4913 7.5553 7.5834 7.6148 7.6855 7.7789 8.0097 8.1055 8.5307 8.6832 8.7217 8.8326 8.8655 9.2264 9.2364 1.9234 0.7909 5.8063 7.1236 1.0494 2.5138 1.2850 2.3638 1.4795 6.6202 11.2107 10.7669 12.3864 1.8109 16.8393 17.4830 27.9965 81.7858 37.6879 74.1167 76.7327 11.2691 53.5002 45.8225 153.4331 186.8379 5.3581 59.9059 20.8944 129.6338 13.5529 35.3240 14.3293 29.0340 23.7882 29.1639 39.6242 43.8667 25.2796 15.8145 33.7609 229.2667 116.3981 353.3141 565.3909 300.6208 320.0947 859.9092 291.3530 32.2227 401.2801 95.4541 437.1709 337.8896 48.3411 19.9195 586.9690 908.9571 187.7881 172.6886 65.8039 173.5249 121.3230 160.7085 198.3737 201.9426 140.2890 348.4647 340.7963 1141.4864 1256.0101 1637.1530 1611.7556 16.9435 165.4418 1410.2989 316.0406 503.0326 7.7865 785.5827 426.1304 268.6568 135.1020 112.7313 0.01 -0.02 -0.13 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5948263 7.547E-9 1.905E-5 0.2243479 0.2505155 -1012.3443108 -1012.3433666 -1012.4262219 -11.4840014,5.6941212,5.7898802,17.5216832,0.3328756,-4.3663219 C01 [X(B1F3H17O9)] 0.6908804 -0.7211204 -1.900417 2.3470514 -0.1245587 -0.0815475 -0.1126617 2.3431944 0.1131625 -0.0568551 0.1186195 2.3777897 -1.3586166 0.2291729 -0.1491544 0.2160929 -0.681841 -0.0259445 -0.1359461 -0.0379273 -0.7204218 -0.8485991 -0.2600581 -0.0862994 -0.2583066 -1.2918282 -0.1319777 -0.1064175 -0.1198679 -0.6855735 -0.705975 0.0505658 0.0884891 0.0514281 -0.7191968 0.1668792 0.0639259 0.1442084 -1.4507025 -1.1753652 0.3481476 0.1145548 0.3188959 -1.0798687 -0.2715992 0.0905968 -0.2819473 -1.1491483 0.3407018 -0.0718449 0.0229523 -0.0402659 0.3574739 0.0018271 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.4137524630 30 30 30 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) -0.0337344447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424094 0.000000 1.433848 2.312996 0.000000 1.442371 2.297342 2.322256 0.000000 1.425843 2.384922 2.315853 2.385616 0.000000 1.996310 2.615204 3.174186 2.633068 0.964606 0.000000 4.905250 6.085798 3.950126 5.480791 4.639036 5.498349 0.000000 4.297969 4.617919 3.380558 4.143655 5.546263 6.260514 5.684647 0.000000 3.577847 4.955636 3.731977 3.054769 3.402329 3.757095 4.116451 5.496101 0.000000 3.833894 3.721289 2.901031 4.235254 5.066520 5.785736 5.795844 1.860257 6.121628 0.000000 3.685302 3.302288 3.106073 3.960850 5.023008 5.614022 6.474476 2.228420 6.261840 0.980539 0.000000 3.629006 4.988147 3.738677 3.795116 2.829170 3.245847 3.321282 6.324983 1.824397 6.510098 6.748515 0.000000 3.880011 5.253670 3.613998 4.162147 3.258909 3.876133 2.365994 6.004327 2.179521 6.224356 6.598729 0.979290 0.000000 3.032611 3.120454 1.971789 3.614603 4.176520 4.948817 4.993448 2.173458 5.366613 0.969424 1.522795 5.608018 5.329070 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1.864992 2.960964 3.564581 4.402165 3.207435 2.860317 3.042839 3.381357 3.830414 3.548259 3.146820 2.680200 3.302035 2.915539 2.122575 2.983548 2.127073 3.023451 2.921669 3.885591 3.381152 3.367148 4.791635 4.417925 4.509347 0.972349 1.527297 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0522,1.5781,-.2347;1.2378,2.2975,-.5584;-.0282,.4399,-1.103;.2225,1.0907,1.1121;-1.1409,2.3427,-.3929;-1.1341,3.1353,.1568;-3.4054,-1.2465,-2.2666;1.9354,-2.2671,-.6086;-2.5821,-.0269,1.5779;2.3722,-.9883,-1.8869;2.9479,-.4191,-1.3336;-3.474,.889,.2763;-3.5542,.1528,-.3645;1.5186,-.5305,-1.8472;-2.6923,1.4013,-.015;1.6255,-2.795,.1574;.6567,-2.6715,.1428;-3.5763,-1.4242,-1.3334;-2.7203,-1.7387,-.9741;-1.951,-.5157,2.1525;-1.1474,.0233,2.0986;2.2778,-.7158,1.9103;1.5276,-.1169,1.7684;2.0595,-1.5016,1.3618;3.6381,.7589,-.0735;3.2872,.2401,.6814;2.9473,1.4217,-.2329;-1.1058,-1.9748,-.0944;-1.4059,-1.6208,.7714;-.7145,-1.1939,-.5219; 0.5951701 0.3746332 0.3164160 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= 388 RedAO= T EigKep= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59482630098 -1012.59482630103 -0.000000000045 -1012.59482630 2 1.009318679306e+03 -4.564172485574e+03 1.467869652066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT195.600S Tue Aug 1 00:59:24 2023 -24.65216 -24.64703 -24.64364 -19.12460 -19.12361 -19.11816 -19.11758 -19.11732 -19.11529 -19.11484 -19.11318 -19.11113 -6.85658 -1.20075 -1.16014 -1.15423 -1.02336 -1.01770 -1.00961 -1.00822 -1.00471 -1.00418 -1.00063 -0.99085 -0.98959 -0.58073 -0.53858 -0.53367 -0.52990 -0.52845 -0.52429 -0.52145 -0.52063 -0.51765 -0.51599 -0.49850 -0.49351 -0.43853 -0.43514 -0.42593 -0.41328 -0.40969 -0.40851 -0.40179 -0.40080 -0.39610 -0.39243 -0.39092 -0.38718 -0.38274 -0.37320 -0.35583 -0.32534 -0.32093 -0.31951 -0.31897 -0.31792 -0.31673 -0.31516 -0.31088 -0.31032 -0.00397 0.02307 0.02433 0.03254 0.06638 0.07760 0.07964 0.08426 0.08829 0.11379 0.11631 0.12450 0.12754 0.13114 0.13743 0.14177 0.14946 0.15250 0.16103 0.16448 0.17279 0.17319 0.17845 0.18125 0.18653 0.18947 0.19887 0.20440 0.20969 0.21675 0.21847 0.22626 0.23172 0.23522 0.23985 0.24575 0.24942 0.25296 0.25673 0.26057 0.26385 0.26699 0.26842 0.27084 0.27308 0.27815 0.28129 0.28659 0.28933 0.29913 0.30530 0.31022 0.32061 0.33020 0.34289 0.34518 0.36451 0.38528 0.39567 0.39852 0.43125 0.43542 0.46024 0.46587 0.47944 0.48811 0.49522 0.49824 0.50225 0.51071 0.52178 0.52947 0.53062 0.53637 0.54459 0.55591 0.56084 0.56786 0.57550 0.58114 0.58363 0.59979 0.60450 0.62060 0.63733 0.64552 0.65337 0.66227 0.67259 0.67607 0.68970 0.69900 0.70716 0.77918 0.95135 0.96206 0.96492 0.97191 0.97984 0.98645 0.98883 0.99765 1.00689 1.02004 1.03012 1.03353 1.03860 1.04700 1.05683 1.06016 1.06293 1.07146 1.07584 1.08069 1.08167 1.09116 1.10882 1.11856 1.12417 1.13358 1.15341 1.17193 1.17842 1.24061 1.24776 1.25030 1.25663 1.26818 1.28274 1.29062 1.30957 1.31862 1.33679 1.34564 1.34931 1.36176 1.37073 1.37167 1.38247 1.39991 1.40298 1.40724 1.41353 1.42439 1.43241 1.44732 1.45461 1.45733 1.46746 1.47534 1.49037 1.49341 1.50855 1.51508 1.52562 1.53484 1.53955 1.55334 1.55608 1.57366 1.58358 1.60184 1.61915 1.63078 1.65337 1.65934 1.69061 1.69686 1.69917 1.72408 1.74858 1.75212 1.76205 1.77344 1.78427 1.80508 1.82302 1.83290 2.00858 2.03377 2.05040 2.08573 2.11699 2.16175 2.16348 2.20262 2.21757 2.22900 2.26032 2.27005 2.29028 2.30365 2.30666 2.35672 2.37069 2.38474 2.39255 2.40898 2.44284 2.45817 2.48149 2.59676 2.63758 2.64518 2.68105 2.69132 2.69721 2.71534 2.71869 2.72753 2.73154 2.74231 2.75728 2.77271 2.77959 2.78795 2.80189 2.81296 3.08102 3.08579 3.09236 3.09724 3.11954 3.12648 3.12880 3.13367 3.14186 3.14573 3.14878 3.15398 3.16223 3.16332 3.17418 3.17981 3.21114 3.21745 3.24060 3.30739 3.32866 3.33616 3.35008 3.35995 3.37560 3.38011 3.39775 3.52785 3.67093 3.68364 3.71476 3.72863 3.74349 3.76321 3.77482 3.79146 3.79754 3.81715 3.82998 3.83694 3.83976 3.85282 3.86496 3.88243 3.91370 3.92200 3.92793 3.93197 3.93509 3.94272 3.94444 3.95309 3.96456 3.97523 4.09708 4.20002 4.22818 4.35419 4.65009 4.66848 5.01960 5.02977 5.03866 5.05112 5.05189 5.06723 5.08312 5.08551 5.19175 5.29913 5.33873 5.35434 5.40640 5.42034 5.42656 5.44448 5.46918 5.49266 5.56630 5.66322 5.68265 5.68939 5.69932 5.71625 5.72517 5.74464 5.76249 6.31901 6.37879 6.40931 6.47131 6.51932 6.52732 6.60317 6.65655 6.66097 14.54940 49.88133 49.90449 49.90855 49.92038 49.92710 49.93181 49.94712 49.96498 49.97130 66.83890 66.85342 66.85473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.012180 -0.472893 -0.464358 -0.497353 -0.740865 0.314417 0.315481 0.389515 0.382783 -0.721592 0.381021 -0.809902 0.413732 0.316752 0.398696 -0.798279 0.397055 -0.726230 0.394002 -0.723728 0.319268 -0.749896 0.318570 0.409790 -0.738876 0.387740 0.325785 -0.769547 0.398260 0.338474 -1.00000 -3.2970 3.5129 -2.5621 5.4567 -146.3164 -105.8651 -100.5552 2.7814 8.9252 7.4315 -28.7375 11.7138 17.0237 2.7814 8.9252 7.4315 10.6613 80.2099 -42.4766 -22.4159 11.4470 -25.4687 -32.4259 13.4934 13.0417 -5.3253 -3525.8889 -1417.4957 -859.9521 -37.6664 61.4920 30.4613 41.8667 111.0701 42.1139 -793.8616 -639.0274 -364.7849 -10.6384 -15.0702 46.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948263 RMSD=6.990e-09 Dipole=0.6908805,-0.7211209,-1.9004156 Quadrupole=-11.4840072,5.6941268,5.7898804,17.5216856,0.3328742,-4.3663157 PG=C01 [X(B1F3H17O9)] 0 -0.7200274447 -0.8091324126 -1.1213518884 0 -2.0477549031 -0.5732785928 -1.5791254807 0 -0.0458821903 0.453930749 -1.0431232953 0 -0.83422094 -1.3286299672 0.2193630646 0 0.03561569 -1.6638987422 -1.9765751382 0 -0.3829848793 -2.5265758926 -2.081583833 0 3.8465964543 0.9395094117 -1.5082269683 0 -0.6942698529 2.6190339102 1.4708570793 0 2.0927626486 -2.0556787011 0.7049354057 0 -1.4725407395 2.836714997 -0.2046920176 0 -2.3030275479 2.3402479992 -0.045729456 0 2.6605836899 -2.1253140761 -1.027449107 0 3.1320261518 -1.267079598 -1.0410189553 0 -0.9129731178 2.1798499812 -0.6465014381 0 1.7787874246 -1.942003338 -1.4111275833 0 -0.2878178152 2.3188718479 2.3111328958 0 0.5258395704 1.8629264532 2.0211718635 0 3.9564103709 0.3629918001 -0.7419892442 0 3.2817473115 0.6651649504 -0.0983409265 0 1.6666049097 -1.8766519192 1.5730790123 0 0.723393506 -1.8592568949 1.35151015 0 -1.9920515695 0.103168993 2.3952426618 0 -1.56243943 -0.480629762 1.7500820333 0 -1.3877291358 0.8760539022 2.4531501046 0 -3.5891403586 1.0357872543 0.2645121133 0 -3.1485764332 0.720895674 1.0824104654 0 -3.2379730386 0.447056923 -0.4225280623 0 1.8293248044 0.87563854 1.034073036 0 1.833642925 -0.0432591122 1.381316532 0 1.1976922501 0.8237332081 0.2966386942 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.72,-.8091,-1.1214;-2.0478,-.5733,-1.5791;-.0459,.4539,-1.0431;-.8342,-1.3286,.2194;.0356,-1.6639,-1.9766;-.383,-2.5266,-2.0816;3.8466,.9395,-1.5082;-.6943,2.619,1.4709;2.0928,-2.0557,.7049;-1.4725,2.8367,-.2047;-2.303,2.3402,-.0457;2.6606,-2.1253,-1.0274;3.132,-1.2671,-1.041;-.913,2.1799,-.6465;1.7788,-1.942,-1.4111;-.2878,2.3189,2.3111;.5258,1.8629,2.0212;3.9564,.363,-.742;3.2817,.6652,-.0983;1.6666,-1.8767,1.5731;.7234,-1.8593,1.3515;-1.9921,.1032,2.3952;-1.5624,-.4806,1.7501;-1.3877,.8761,2.4531;-3.5891,1.0358,.2645;-3.1486,.7209,1.0824;-3.238,.4471,-.4225;1.8293,.8756,1.0341;1.8336,-.0433,1.3813;1.1977,.8237,.2966; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.4137524630 30 30 30 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) -0.0337344447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424094 0.000000 1.433848 2.312996 0.000000 1.442371 2.297342 2.322256 0.000000 1.425843 2.384922 2.315853 2.385616 0.000000 1.996310 2.615204 3.174186 2.633068 0.964606 0.000000 4.905250 6.085798 3.950126 5.480791 4.639036 5.498349 0.000000 4.297969 4.617919 3.380558 4.143655 5.546263 6.260514 5.684647 0.000000 3.577847 4.955636 3.731977 3.054769 3.402329 3.757095 4.116451 5.496101 0.000000 3.833894 3.721289 2.901031 4.235254 5.066520 5.785736 5.795844 1.860257 6.121628 0.000000 3.685302 3.302288 3.106073 3.960850 5.023008 5.614022 6.474476 2.228420 6.261840 0.980539 0.000000 3.629006 4.988147 3.738677 3.795116 2.829170 3.245847 3.321282 6.324983 1.824397 6.510098 6.748515 0.000000 3.880011 5.253670 3.613998 4.162147 3.258909 3.876133 2.365994 6.004327 2.179521 6.224356 6.598729 0.979290 0.000000 3.032611 3.120454 1.971789 3.614603 4.176520 4.948817 4.993448 2.173458 5.366613 0.969424 1.522795 5.608018 5.329070 0.000000 2.758884 4.067439 3.034031 3.140468 1.853570 2.337626 3.548010 5.935058 2.142248 5.904470 6.071507 0.978967 1.556842 4.981958 0.000000 4.664029 5.157133 3.845461 4.240086 5.861016 6.540901 5.795130 0.980492 5.232946 2.828622 3.101020 6.292058 5.982583 3.026177 6.023383 0.000000 4.309007 5.051794 3.420824 3.909260 5.353578 6.076701 4.933232 1.537274 4.420768 3.145832 3.535874 5.455024 5.095700 3.047475 5.275230 0.976730 0.000000 4.835996 6.134118 4.014635 5.170680 4.583134 5.382794 0.965169 5.622743 3.378867 5.990117 6.601127 2.819986 1.850989 5.198172 3.240801 5.582159 4.653351 0.000000 4.385693 5.668338 3.465595 4.584468 4.414711 5.248878 1.543405 4.699862 3.076025 5.227829 5.830813 3.005971 2.155140 4.493376 3.283234 4.613253 3.677226 0.980185 0.000000 3.754407 5.042980 3.899839 2.896033 3.912216 4.240257 4.709307 5.078914 0.983532 5.935531 6.013382 2.795098 3.058193 5.294900 2.987029 4.686887 3.935299 3.952057 3.444294 0.000000 3.049799 4.233394 3.417147 1.997369 3.404020 3.668177 5.075981 4.698840 1.527027 5.412582 5.361655 3.079438 3.446213 4.794177 2.958525 4.404564 3.787100 4.446743 3.875558 0.969042 0.000000 3.849257 4.031909 3.966481 2.850451 5.132909 5.435681 7.072931 2.977970 4.919702 3.808126 3.325594 6.190959 6.319940 3.837867 5.735016 2.796574 3.094584 6.730077 5.860610 4.240449 3.509150 0.000000 3.010433 3.365670 3.312906 1.895391 4.223965 4.500963 6.472329 3.231037 4.115047 3.851493 3.425020 5.315411 5.517858 3.639172 4.826247 3.126763 3.150659 6.113904 5.309958 3.522348 2.698982 0.970371 0.000000 4.007835 4.335371 3.768643 3.186975 5.300918 5.757709 6.564655 2.117490 4.874950 3.303863 3.037439 6.124673 6.101674 3.396044 5.735932 1.819807 2.195966 6.247558 5.325278 4.204863 3.626620 0.982807 1.537992 0.000000 3.681869 2.892051 3.821406 3.630715 5.044763 5.336106 7.644740 3.513149 6.483452 2.818419 1.857943 7.121852 7.223689 3.049704 6.363148 4.090684 4.550063 7.642057 6.890437 6.149594 5.306674 2.821433 2.934954 3.108354 0.000000 3.618757 3.157605 3.770395 3.209618 5.018338 5.310878 7.462683 3.126890 5.943357 2.990388 2.147080 6.804319 6.921486 3.180504 6.130879 3.499604 3.960662 7.344206 6.538069 5.493085 4.660660 1.855442 2.098876 2.236869 0.980924 0.000000 2.899382 1.948184 3.251866 3.056651 4.193755 4.443638 7.184175 3.843542 5.995966 2.979038 2.144825 6.463435 6.625533 2.908326 5.643831 4.436216 4.705597 7.201963 6.531418 5.782470 4.915152 3.100066 2.896248 3.446297 0.970539 1.532260 0.000000 3.739453 4.894887 2.830015 3.552046 4.327891 5.116317 3.246037 3.098183 2.961478 4.035180 4.515240 3.734512 3.254885 3.470662 3.731041 2.862883 1.910020 2.818102 1.853697 2.809290 2.967070 4.129456 3.722391 3.516137 5.475184 4.980540 5.289884 0.000000 3.656657 4.910233 3.107687 3.181165 4.139422 4.803330 3.656129 3.672351 2.138800 4.662674 4.982932 3.289519 3.008529 4.074084 3.377274 3.308295 2.398605 3.029787 2.188209 1.850947 2.128706 3.960483 3.443930 3.517272 5.640760 5.049335 5.405141 0.982329 0.000000 2.890432 4.000383 1.864992 2.960964 3.564581 4.402165 3.207435 2.860317 3.042839 3.381357 3.830414 3.548259 3.146820 2.680200 3.302035 2.915539 2.122575 2.983548 2.127073 3.023451 2.921669 3.885591 3.381152 3.367148 4.791635 4.417925 4.509347 0.972349 1.527297 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0522,1.5781,-.2347;1.2378,2.2975,-.5584;-.0282,.4399,-1.103;.2225,1.0907,1.1121;-1.1409,2.3427,-.3929;-1.1341,3.1353,.1568;-3.4054,-1.2465,-2.2666;1.9354,-2.2671,-.6086;-2.5821,-.0269,1.5779;2.3722,-.9883,-1.8869;2.9479,-.4191,-1.3336;-3.474,.889,.2763;-3.5542,.1528,-.3645;1.5186,-.5305,-1.8472;-2.6923,1.4013,-.015;1.6255,-2.795,.1574;.6567,-2.6715,.1428;-3.5763,-1.4242,-1.3334;-2.7203,-1.7387,-.9741;-1.951,-.5157,2.1525;-1.1474,.0233,2.0986;2.2778,-.7158,1.9103;1.5276,-.1169,1.7684;2.0595,-1.5016,1.3618;3.6381,.7589,-.0735;3.2872,.2401,.6814;2.9473,1.4217,-.2329;-1.1058,-1.9748,-.0944;-1.4059,-1.6208,.7714;-.7145,-1.1939,-.5219; 0.5951701 0.3746332 0.3164160 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= 388 RedAO= T EigKep= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59482630098 -1012.59482630100 -0.000000000019 -1012.59482630 2 1.009318679306e+03 -4.564172485574e+03 1.467869652066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4414.500S Tue Aug 1 01:09:52 2023 -24.65216 -24.64703 -24.64364 -19.12460 -19.12361 -19.11816 -19.11758 -19.11732 -19.11529 -19.11484 -19.11318 -19.11113 -6.85658 -1.20075 -1.16014 -1.15423 -1.02336 -1.01770 -1.00961 -1.00822 -1.00471 -1.00418 -1.00063 -0.99085 -0.98959 -0.58073 -0.53858 -0.53367 -0.52990 -0.52845 -0.52429 -0.52145 -0.52063 -0.51765 -0.51599 -0.49850 -0.49351 -0.43853 -0.43514 -0.42593 -0.41328 -0.40969 -0.40851 -0.40179 -0.40080 -0.39610 -0.39243 -0.39092 -0.38718 -0.38274 -0.37320 -0.35583 -0.32534 -0.32093 -0.31951 -0.31897 -0.31792 -0.31673 -0.31516 -0.31088 -0.31032 -0.00397 0.02307 0.02433 0.03254 0.06638 0.07760 0.07964 0.08426 0.08829 0.11379 0.11631 0.12450 0.12754 0.13114 0.13743 0.14177 0.14946 0.15250 0.16103 0.16448 0.17279 0.17319 0.17845 0.18125 0.18653 0.18947 0.19887 0.20440 0.20969 0.21675 0.21847 0.22626 0.23172 0.23522 0.23985 0.24575 0.24942 0.25296 0.25673 0.26057 0.26385 0.26699 0.26842 0.27084 0.27308 0.27815 0.28129 0.28659 0.28933 0.29913 0.30530 0.31022 0.32061 0.33020 0.34289 0.34518 0.36451 0.38528 0.39567 0.39852 0.43125 0.43542 0.46024 0.46587 0.47944 0.48811 0.49522 0.49824 0.50225 0.51071 0.52178 0.52947 0.53062 0.53637 0.54459 0.55591 0.56084 0.56786 0.57550 0.58114 0.58363 0.59979 0.60450 0.62060 0.63733 0.64552 0.65337 0.66227 0.67259 0.67607 0.68970 0.69900 0.70716 0.77918 0.95135 0.96206 0.96492 0.97191 0.97984 0.98645 0.98883 0.99765 1.00689 1.02004 1.03012 1.03353 1.03860 1.04700 1.05683 1.06016 1.06293 1.07146 1.07584 1.08069 1.08167 1.09116 1.10882 1.11856 1.12417 1.13358 1.15341 1.17193 1.17842 1.24061 1.24776 1.25030 1.25663 1.26818 1.28274 1.29062 1.30957 1.31862 1.33679 1.34564 1.34931 1.36176 1.37073 1.37167 1.38247 1.39991 1.40298 1.40724 1.41353 1.42439 1.43241 1.44732 1.45461 1.45733 1.46746 1.47534 1.49037 1.49341 1.50855 1.51508 1.52562 1.53484 1.53955 1.55334 1.55608 1.57366 1.58358 1.60184 1.61915 1.63078 1.65337 1.65934 1.69061 1.69686 1.69917 1.72408 1.74858 1.75212 1.76205 1.77344 1.78427 1.80508 1.82302 1.83290 2.00858 2.03377 2.05040 2.08573 2.11699 2.16175 2.16348 2.20262 2.21757 2.22900 2.26032 2.27005 2.29028 2.30365 2.30666 2.35672 2.37069 2.38474 2.39255 2.40898 2.44284 2.45817 2.48149 2.59676 2.63758 2.64518 2.68105 2.69132 2.69721 2.71534 2.71869 2.72753 2.73154 2.74231 2.75728 2.77271 2.77959 2.78795 2.80189 2.81296 3.08102 3.08579 3.09236 3.09724 3.11954 3.12648 3.12880 3.13367 3.14186 3.14573 3.14878 3.15398 3.16223 3.16332 3.17418 3.17981 3.21114 3.21745 3.24060 3.30739 3.32866 3.33616 3.35008 3.35995 3.37560 3.38011 3.39775 3.52785 3.67093 3.68364 3.71476 3.72863 3.74349 3.76321 3.77482 3.79146 3.79754 3.81715 3.82998 3.83694 3.83976 3.85282 3.86496 3.88243 3.91370 3.92200 3.92793 3.93197 3.93509 3.94272 3.94444 3.95309 3.96456 3.97523 4.09708 4.20002 4.22818 4.35419 4.65009 4.66848 5.01960 5.02977 5.03866 5.05112 5.05189 5.06723 5.08312 5.08551 5.19175 5.29913 5.33873 5.35434 5.40640 5.42034 5.42656 5.44448 5.46918 5.49266 5.56630 5.66322 5.68265 5.68939 5.69932 5.71625 5.72517 5.74464 5.76249 6.31901 6.37879 6.40931 6.47131 6.51932 6.52732 6.60317 6.65655 6.66097 14.54940 49.88133 49.90449 49.90855 49.92038 49.92710 49.93181 49.94712 49.96498 49.97130 66.83890 66.85342 66.85473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.012180 -0.472893 -0.464358 -0.497353 -0.740865 0.314417 0.315481 0.389515 0.382783 -0.721592 0.381021 -0.809902 0.413732 0.316752 0.398696 -0.798279 0.397055 -0.726230 0.394002 -0.723728 0.319268 -0.749896 0.318570 0.409790 -0.738876 0.387740 0.325785 -0.769547 0.398260 0.338474 -1.00000 -3.2970 3.5129 -2.5621 5.4567 -146.3164 -105.8651 -100.5552 2.7814 8.9252 7.4315 -28.7375 11.7138 17.0237 2.7814 8.9252 7.4315 10.6613 80.2099 -42.4766 -22.4159 11.4470 -25.4687 -32.4259 13.4934 13.0417 -5.3253 -3525.8889 -1417.4957 -859.9521 -37.6664 61.4920 30.4613 41.8667 111.0701 42.1139 -793.8616 -639.0274 -364.7849 -10.6384 -15.0702 46.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948263 RMSD=6.990e-09 Dipole=0.6908805,-0.7211209,-1.9004156 Quadrupole=-11.4840072,5.6941268,5.7898804,17.5216856,0.3328742,-4.3663157 PG=C01 [X(B1F3H17O9)] 0 -0.7200274447 -0.8091324126 -1.1213518884 0 -2.0477549031 -0.5732785928 -1.5791254807 0 -0.0458821903 0.453930749 -1.0431232953 0 -0.83422094 -1.3286299672 0.2193630646 0 0.03561569 -1.6638987422 -1.9765751382 0 -0.3829848793 -2.5265758926 -2.081583833 0 3.8465964543 0.9395094117 -1.5082269683 0 -0.6942698529 2.6190339102 1.4708570793 0 2.0927626486 -2.0556787011 0.7049354057 0 -1.4725407395 2.836714997 -0.2046920176 0 -2.3030275479 2.3402479992 -0.045729456 0 2.6605836899 -2.1253140761 -1.027449107 0 3.1320261518 -1.267079598 -1.0410189553 0 -0.9129731178 2.1798499812 -0.6465014381 0 1.7787874246 -1.942003338 -1.4111275833 0 -0.2878178152 2.3188718479 2.3111328958 0 0.5258395704 1.8629264532 2.0211718635 0 3.9564103709 0.3629918001 -0.7419892442 0 3.2817473115 0.6651649504 -0.0983409265 0 1.6666049097 -1.8766519192 1.5730790123 0 0.723393506 -1.8592568949 1.35151015 0 -1.9920515695 0.103168993 2.3952426618 0 -1.56243943 -0.480629762 1.7500820333 0 -1.3877291358 0.8760539022 2.4531501046 0 -3.5891403586 1.0357872543 0.2645121133 0 -3.1485764332 0.720895674 1.0824104654 0 -3.2379730386 0.447056923 -0.4225280623 0 1.8293248044 0.87563854 1.034073036 0 1.833642925 -0.0432591122 1.381316532 0 1.1976922501 0.8237332081 0.2966386942 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.72,-.8091,-1.1214;-2.0478,-.5733,-1.5791;-.0459,.4539,-1.0431;-.8342,-1.3286,.2194;.0356,-1.6639,-1.9766;-.383,-2.5266,-2.0816;3.8466,.9395,-1.5082;-.6943,2.619,1.4709;2.0928,-2.0557,.7049;-1.4725,2.8367,-.2047;-2.303,2.3402,-.0457;2.6606,-2.1253,-1.0274;3.132,-1.2671,-1.041;-.913,2.1799,-.6465;1.7788,-1.942,-1.4111;-.2878,2.3189,2.3111;.5258,1.8629,2.0212;3.9564,.363,-.742;3.2817,.6652,-.0983;1.6666,-1.8767,1.5731;.7234,-1.8593,1.3515;-1.9921,.1032,2.3952;-1.5624,-.4806,1.7501;-1.3877,.8761,2.4531;-3.5891,1.0358,.2645;-3.1486,.7209,1.0824;-3.238,.4471,-.4225;1.8293,.8756,1.0341;1.8336,-.0433,1.3813;1.1977,.8237,.2966; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1074.4137524630 30 30 30 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) -0.0337344447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424094 0.000000 1.433848 2.312996 0.000000 1.442371 2.297342 2.322256 0.000000 1.425843 2.384922 2.315853 2.385616 0.000000 1.996310 2.615204 3.174186 2.633068 0.964606 0.000000 4.905250 6.085798 3.950126 5.480791 4.639036 5.498349 0.000000 4.297969 4.617919 3.380558 4.143655 5.546263 6.260514 5.684647 0.000000 3.577847 4.955636 3.731977 3.054769 3.402329 3.757095 4.116451 5.496101 0.000000 3.833894 3.721289 2.901031 4.235254 5.066520 5.785736 5.795844 1.860257 6.121628 0.000000 3.685302 3.302288 3.106073 3.960850 5.023008 5.614022 6.474476 2.228420 6.261840 0.980539 0.000000 3.629006 4.988147 3.738677 3.795116 2.829170 3.245847 3.321282 6.324983 1.824397 6.510098 6.748515 0.000000 3.880011 5.253670 3.613998 4.162147 3.258909 3.876133 2.365994 6.004327 2.179521 6.224356 6.598729 0.979290 0.000000 3.032611 3.120454 1.971789 3.614603 4.176520 4.948817 4.993448 2.173458 5.366613 0.969424 1.522795 5.608018 5.329070 0.000000 2.758884 4.067439 3.034031 3.140468 1.853570 2.337626 3.548010 5.935058 2.142248 5.904470 6.071507 0.978967 1.556842 4.981958 0.000000 4.664029 5.157133 3.845461 4.240086 5.861016 6.540901 5.795130 0.980492 5.232946 2.828622 3.101020 6.292058 5.982583 3.026177 6.023383 0.000000 4.309007 5.051794 3.420824 3.909260 5.353578 6.076701 4.933232 1.537274 4.420768 3.145832 3.535874 5.455024 5.095700 3.047475 5.275230 0.976730 0.000000 4.835996 6.134118 4.014635 5.170680 4.583134 5.382794 0.965169 5.622743 3.378867 5.990117 6.601127 2.819986 1.850989 5.198172 3.240801 5.582159 4.653351 0.000000 4.385693 5.668338 3.465595 4.584468 4.414711 5.248878 1.543405 4.699862 3.076025 5.227829 5.830813 3.005971 2.155140 4.493376 3.283234 4.613253 3.677226 0.980185 0.000000 3.754407 5.042980 3.899839 2.896033 3.912216 4.240257 4.709307 5.078914 0.983532 5.935531 6.013382 2.795098 3.058193 5.294900 2.987029 4.686887 3.935299 3.952057 3.444294 0.000000 3.049799 4.233394 3.417147 1.997369 3.404020 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3.157605 3.770395 3.209618 5.018338 5.310878 7.462683 3.126890 5.943357 2.990388 2.147080 6.804319 6.921486 3.180504 6.130879 3.499604 3.960662 7.344206 6.538069 5.493085 4.660660 1.855442 2.098876 2.236869 0.980924 0.000000 2.899382 1.948184 3.251866 3.056651 4.193755 4.443638 7.184175 3.843542 5.995966 2.979038 2.144825 6.463435 6.625533 2.908326 5.643831 4.436216 4.705597 7.201963 6.531418 5.782470 4.915152 3.100066 2.896248 3.446297 0.970539 1.532260 0.000000 3.739453 4.894887 2.830015 3.552046 4.327891 5.116317 3.246037 3.098183 2.961478 4.035180 4.515240 3.734512 3.254885 3.470662 3.731041 2.862883 1.910020 2.818102 1.853697 2.809290 2.967070 4.129456 3.722391 3.516137 5.475184 4.980540 5.289884 0.000000 3.656657 4.910233 3.107687 3.181165 4.139422 4.803330 3.656129 3.672351 2.138800 4.662674 4.982932 3.289519 3.008529 4.074084 3.377274 3.308295 2.398605 3.029787 2.188209 1.850947 2.128706 3.960483 3.443930 3.517272 5.640760 5.049335 5.405141 0.982329 0.000000 2.890432 4.000383 1.864992 2.960964 3.564581 4.402165 3.207435 2.860317 3.042839 3.381357 3.830414 3.548259 3.146820 2.680200 3.302035 2.915539 2.122575 2.983548 2.127073 3.023451 2.921669 3.885591 3.381152 3.367148 4.791635 4.417925 4.509347 0.972349 1.527297 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0522,1.5781,-.2347;1.2378,2.2975,-.5584;-.0282,.4399,-1.103;.2225,1.0907,1.1121;-1.1409,2.3427,-.3929;-1.1341,3.1353,.1568;-3.4054,-1.2465,-2.2666;1.9354,-2.2671,-.6086;-2.5821,-.0269,1.5779;2.3722,-.9883,-1.8869;2.9479,-.4191,-1.3336;-3.474,.889,.2763;-3.5542,.1528,-.3645;1.5186,-.5305,-1.8472;-2.6923,1.4013,-.015;1.6255,-2.795,.1574;.6567,-2.6715,.1428;-3.5763,-1.4242,-1.3334;-2.7203,-1.7387,-.9741;-1.951,-.5157,2.1525;-1.1474,.0233,2.0986;2.2778,-.7158,1.9103;1.5276,-.1169,1.7684;2.0595,-1.5016,1.3618;3.6381,.7589,-.0735;3.2872,.2401,.6814;2.9473,1.4217,-.2329;-1.1058,-1.9748,-.0944;-1.4059,-1.6208,.7714;-.7145,-1.1939,-.5219; 0.5951701 0.3746332 0.3164160 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= 660 RedAO= T EigKep= 5.37D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60131555645 -1012.64061799098 -0.039302434534 -1012.64080989650 -0.000191905512 -1012.64096375695 -0.000153860457 -1012.64097449241 -0.000010735456 -1012.64097545353 -0.000000961119 -1012.64097547335 -0.000000019822 -1012.64097547958 -0.000000006230 -1012.64097547965 -0.000000000067 -1012.64097548 9 1.009182427698e+03 -4.564722109402e+03 1.468509378323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.29276 5.29820 5.31177 5.32393 5.33290 5.34140 5.34721 5.34961 5.35840 5.36794 5.38373 5.39281 5.39482 5.40904 5.41929 5.43403 5.44250 5.44392 5.45353 5.46067 5.47258 5.48983 5.51380 5.56296 5.58963 5.59303 5.60126 5.60582 5.61145 5.62048 5.62216 5.63371 5.63672 5.64300 5.65923 5.66662 5.68253 5.68944 5.70169 5.71380 5.72916 5.75122 5.80247 5.83239 5.83619 5.83924 5.85949 5.87919 5.90002 5.90448 5.91334 5.93062 6.00945 6.15265 6.43806 6.49921 6.53000 6.55245 6.59831 6.62396 6.65307 6.65606 6.65723 6.67472 6.69885 6.71113 6.73523 6.76773 6.81224 6.86335 6.86978 6.92733 6.95164 6.95475 6.96975 6.98223 6.99266 7.00289 7.01556 7.02558 7.02994 7.04967 7.07651 7.08833 7.09477 7.09709 7.10263 7.11416 7.12552 7.13147 7.14782 7.16198 7.22348 7.30275 7.36774 7.39622 7.46273 7.47779 7.66475 8.06162 8.07728 14.36132 14.36690 14.37641 14.37731 14.37836 14.38350 14.38455 14.38513 14.38588 14.38916 14.39231 14.39531 14.40022 14.40522 14.40695 14.42882 14.43832 14.43861 14.44973 14.45575 14.45934 14.46594 14.47311 14.47998 14.49320 14.50246 14.55297 14.66662 14.67816 14.69595 14.70427 14.71121 14.71199 14.71432 14.72236 14.78860 14.99018 15.07355 15.08185 15.08766 15.09357 15.09486 15.09645 15.09952 15.10229 16.03049 19.35286 19.35763 19.37852 19.38401 19.40187 19.42098 19.42682 19.46640 19.51705 19.53772 19.55589 19.58119 19.61340 19.62487 19.65514 50.01333 50.04569 50.05110 50.05598 50.06156 50.06671 50.07476 50.08007 50.19243 66.98935 67.06752 67.07583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.254098 -0.490570 -0.447971 -0.508524 -0.981488 0.291539 0.284333 0.400555 0.416845 -0.739456 0.388616 -0.861421 0.423055 0.325934 0.460001 -0.807307 0.390557 -0.731809 0.430892 -0.777569 0.342766 -0.812737 0.371576 0.424144 -0.760739 0.400663 0.336739 -0.775441 0.381376 0.371347 -1.00000 -3.2106 3.1712 -2.3926 5.1077 -142.9095 -104.5950 -99.3840 2.6514 8.4941 7.1081 -27.2800 11.0345 16.2455 2.6514 8.4941 7.1081 10.3169 75.9989 -40.7120 -21.5238 9.1238 -24.0134 -30.9766 12.2927 13.5163 -5.1742 -3445.0182 -1402.4731 -849.2930 -34.4590 57.5766 26.9926 39.3906 107.9197 40.2238 -782.3775 -629.0446 -362.3241 -10.1110 -15.8295 44.3930 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6409755 RMSD=4.452e-09 Dipole=0.7099853,-0.6670364,-1.7576111 Quadrupole=-10.8978923,5.4287592,5.4691331,16.6477315,0.2760391,-4.2037183 PG=C01 [X(B1F3H17O9)] 0 -0.7200274447 -0.8091324126 -1.1213518884 0 -2.0477549031 -0.5732785928 -1.5791254807 0 -0.0458821903 0.453930749 -1.0431232953 0 -0.83422094 -1.3286299672 0.2193630646 0 0.03561569 -1.6638987422 -1.9765751382 0 -0.3829848793 -2.5265758926 -2.081583833 0 3.8465964543 0.9395094117 -1.5082269683 0 -0.6942698529 2.6190339102 1.4708570793 0 2.0927626486 -2.0556787011 0.7049354057 0 -1.4725407395 2.836714997 -0.2046920176 0 -2.3030275479 2.3402479992 -0.045729456 0 2.6605836899 -2.1253140761 -1.027449107 0 3.1320261518 -1.267079598 -1.0410189553 0 -0.9129731178 2.1798499812 -0.6465014381 0 1.7787874246 -1.942003338 -1.4111275833 0 -0.2878178152 2.3188718479 2.3111328958 0 0.5258395704 1.8629264532 2.0211718635 0 3.9564103709 0.3629918001 -0.7419892442 0 3.2817473115 0.6651649504 -0.0983409265 0 1.6666049097 -1.8766519192 1.5730790123 0 0.723393506 -1.8592568949 1.35151015 0 -1.9920515695 0.103168993 2.3952426618 0 -1.56243943 -0.480629762 1.7500820333 0 -1.3877291358 0.8760539022 2.4531501046 0 -3.5891403586 1.0357872543 0.2645121133 0 -3.1485764332 0.720895674 1.0824104654 0 -3.2379730386 0.447056923 -0.4225280623 0 1.8293248044 0.87563854 1.034073036 0 1.833642925 -0.0432591122 1.381316532 0 1.1976922501 0.8237332081 0.2966386942