Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF20 gas EM64L-G16RevC.01 1-Aug-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 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:-.5939,-.8913,-1.1392;-1.885,-.7218,-1.659;.0473,.3758,-1.056;-.7334,-1.3965,.188;.2297,-1.7406,-1.9523;-.2469,-2.5276,-2.2184;2.6722,.6878,-1.747;-.6933,2.6558,1.6206;2.3569,-2.1161,.7836;-1.3199,3,-.0882;-2.1772,2.5245,-.0446;2.8397,-2.2383,-.9112;3.2355,-1.3619,-1.0557;-.7791,2.4149,-.625;1.9668,-2.1648,-1.3344;-.4153,2.2433,2.4621;.4526,1.8626,2.2708;3.4363,.5485,-1.1815;3.0949,.7525,-.292;1.9415,-1.8877,1.6461;1.0041,-2.0244,1.4814;-2.2459,.193,2.2944;-1.7533,-.4528,1.7788;-1.598,.9087,2.4743;-3.4781,1.3003,.0959;-3.1762,.9053,.9427;-3.2053,.6583,-.5671;1.8592,.8017,1.1707;1.9601,-.1221,1.4968;1.1466,.7232,.524; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229287/Gau-31777.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229287/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 R34 R35 1 1 1 1 2 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 27 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 30 19 28 21 29 23 24 26 26 27 29 30 1.4021 1.4225 1.427 1.4355 2.2 1.9559 2.1122 0.9578 1.8919 0.9607 1.8523 0.9775 1.7664 0.9842 0.9813 0.9607 1.7918 0.9725 0.9729 1.925 0.9667 1.7833 2.0771 2.198 0.9743 1.9154 0.9616 1.772 0.9621 0.982 1.7889 0.9819 0.9624 0.9848 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 1 6 8 8 11 9 9 13 12 8 8 17 16 16 7 7 13 18 9 9 21 23 23 24 4 11 11 26 2 17 17 19 19 29 20 3 1 1 1 1 1 1 2 3 4 5 5 5 10 10 10 12 12 12 13 16 16 16 17 17 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 28 28 29 30 3 4 5 4 5 5 27 30 23 6 15 15 11 14 14 13 15 15 18 17 24 24 28 30 13 19 19 28 21 29 29 24 26 26 22 26 27 27 25 19 29 29 30 30 28 17 109.2118 107.314 112.9439 107.7575 107.5515 111.9275 116.3869 117.3118 126.1245 110.9805 118.3223 111.3118 99.47 102.231 102.7958 101.0424 99.6066 103.4372 161.1844 104.5479 97.644 107.5788 156.0383 130.1508 95.704 103.1944 96.4126 158.2107 103.2029 98.7962 97.9007 104.4548 97.3862 101.0303 161.9519 96.8493 101.2976 103.8055 158.5188 148.699 111.9076 99.3625 87.8577 102.7786 164.0367 123.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 5 16 22 3 10 12 10 5 16 22 3 8 9 11 15 24 26 30 8 9 11 15 24 26 30 16 20 25 12 22 25 28 16 20 25 12 22 25 28 4 1 1 7 1 1 7 4 1 1 7 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.004 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 167.5765 166.9974 172.9583 170.7039 168.3712 167.2965 183.1987 185.4356 173.823 172.0404 185.9914 187.1963 186.0808 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 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 13 13 15 15 9 15 12 12 8 8 24 24 8 8 17 17 16 16 16 28 7 13 18 18 18 9 21 24 26 23 23 24 24 11 26 17 19 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 19 19 19 20 20 22 22 22 22 22 22 25 25 28 28 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 27 28 28 30 23 12 12 12 12 16 16 16 16 25 25 25 25 20 20 20 20 13 13 18 18 17 17 17 17 22 22 22 22 28 28 30 30 19 19 28 28 28 29 29 23 23 25 25 25 25 27 27 29 29 29 27 27 27 30 30 30 23 23 23 6 15 6 15 6 15 25 19 29 17 22 9 13 9 13 17 24 17 24 26 27 26 27 21 29 21 29 18 18 7 19 28 30 28 30 23 26 23 26 19 29 3 3 28 28 17 29 30 28 28 4 4 11 27 11 27 2 2 20 20 20 -56.7705 59.7767 -176.3938 140.1951 23.9301 -96.9037 -59.2002 58.3002 176.3513 -45.611 -176.0662 -166.1862 63.3586 75.64 -54.8152 3.9122 110.6848 13.0147 -98.6123 -4.0753 30.5241 -71.5518 -99.5878 158.3364 126.5796 18.64 22.4533 -85.4864 -9.5852 -114.1268 93.3011 -11.2404 119.2149 20.8461 14.5623 -83.8065 -59.8899 42.9038 -51.5515 52.4568 -45.1331 -43.4004 57.9504 59.6831 87.2795 -11.3663 -19.3086 -117.9544 78.9296 -98.376 3.7546 -177.8559 39.4023 -58.014 -100.2674 77.1991 -25.4018 49.5479 -55.2143 -72.0795 31.3738 -92.5279 9.025 12.7653 114.3182 50.5182 -49.521 112.6993 -65.8824 24.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1066.1476188869 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= 2.34D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 23 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00261 0.00465 0.00611 0.00708 0.00721 0.00882 0.00924 0.00989 0.01117 0.01228 0.01342 0.01424 0.01504 0.01589 0.01792 0.02125 0.02468 0.02597 0.02611 0.02890 0.03093 0.03500 0.03580 0.04009 0.04109 0.04389 0.04710 0.04970 0.05070 0.05150 0.05354 0.05622 0.05664 0.05775 0.06025 0.06063 0.06347 0.06465 0.06516 0.06837 0.06987 0.07048 0.07574 0.07924 0.08488 0.08855 0.08917 0.09363 0.09813 0.10022 0.10193 0.10434 0.11648 0.11851 0.12416 0.12749 0.13659 0.15360 0.15695 0.17199 0.17696 0.18388 0.35254 0.38689 0.39965 0.43834 0.45660 0.47435 0.47959 0.48114 0.48861 0.49996 0.50278 0.51105 0.51139 0.51994 0.52594 0.53286 0.54884 0.55259 0.55449 0.55872 0.60978 -1.27114223e-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 R34 R35 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 D64 D65 D66 D67 D68 D69 D70 2.66818 2.72298 2.72682 2.70600 3.77344 3.62672 3.71382 1.81340 3.53506 1.82556 3.55178 1.85059 3.46218 1.85708 1.85567 1.82654 3.47725 1.84301 1.84463 3.66355 1.83679 3.46904 3.78038 4.09060 1.84385 3.71658 1.82810 3.46872 1.82912 1.85600 3.46650 1.85593 1.82905 1.85833 1.83268 1.90853 1.88003 1.96891 1.85202 1.89444 1.95601 2.14669 1.94887 2.20816 1.93564 2.08048 2.09127 1.77565 1.80782 1.79283 1.79258 1.70794 1.79770 2.76327 1.81772 1.69535 1.85689 2.68339 2.22032 1.67825 1.78893 1.73086 2.67078 1.79915 1.75741 1.65915 1.81717 1.70396 1.80540 2.85387 1.68441 1.73975 1.80451 2.74721 2.48175 2.04004 1.76069 1.46625 1.78671 2.77857 2.23480 2.87067 2.87186 2.87197 2.97488 2.93697 2.88298 2.83068 3.20512 3.23447 3.01986 2.96206 3.25225 3.28051 3.19050 -1.04027 0.96507 3.13303 2.31985 0.29658 -1.80875 -0.86077 1.18169 -3.03649 -0.59859 -3.13662 -2.71649 1.02866 1.52702 -1.01101 0.15240 2.07516 0.37307 -1.76856 -0.23388 0.67313 -1.12597 -1.79410 2.68998 2.25261 0.39624 0.42579 -1.43058 -0.19673 -2.00853 1.62329 -0.18852 1.92436 0.25770 0.11110 -1.55556 -1.04098 0.72699 -0.74729 1.06370 -0.80445 -0.77325 0.97556 1.00677 1.47233 -0.25557 -0.37063 -2.09853 1.36742 -1.72381 0.22436 -2.94810 0.60043 -1.11796 -1.71743 1.37843 -0.39290 1.00849 -0.81293 -1.22054 0.62939 -1.55070 0.18817 0.28289 2.02177 0.77809 -0.95221 1.92652 -1.18364 0.32047 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00003 0.00014 -0.00014 -0.00006 -0.00018 0.00037 0.00014 0.00045 0.00021 0.00048 0.00024 -0.00096 -0.00029 -0.00004 0.00047 0.00033 -0.00069 -0.00042 -0.00119 -0.00092 0.00022 -0.00004 0.00027 0.00001 -0.00020 -0.00024 -0.00015 -0.00020 0.00002 0.00000 0.00005 0.00004 -0.00037 -0.00048 0.00066 0.00079 -0.00006 0.00001 0.00016 0.00023 0.00049 0.00016 0.00048 0.00015 -0.00059 0.00008 -0.00060 -0.00066 0.00019 -0.00010 0.00021 -0.00039 -0.00040 0.00064 0.00068 -0.00055 -0.00026 -0.00008 -0.00017 -0.00000 -0.00009 0.00089 0.00076 -0.00059 -0.00019 -0.00059 2.66813 2.72298 2.72669 2.70614 3.77403 3.62652 3.71456 1.81338 3.53510 1.82557 3.55168 1.85061 3.46225 1.85709 1.85569 1.82654 3.47722 1.84303 1.84465 3.66310 1.83681 3.46912 3.77993 4.09019 1.84383 3.71734 1.82811 3.46833 1.82911 1.85600 3.46618 1.85595 1.82905 1.85840 1.83268 1.90852 1.88016 1.96890 1.85207 1.89434 1.95594 2.14661 1.94931 2.20805 1.93584 2.08058 2.09115 1.77534 1.80788 1.79284 1.79232 1.70791 1.79770 2.76290 1.81768 1.69551 1.85710 2.68350 2.22038 1.67842 1.78896 1.73127 2.67042 1.79911 1.75742 1.65916 1.81715 1.70428 1.80559 2.85341 1.68455 1.73965 1.80454 2.74708 2.48209 2.03997 1.76040 1.46591 1.78676 2.77856 2.23472 2.87066 2.87173 2.87203 2.97481 2.93682 2.88318 2.83110 3.20501 3.23404 3.02008 2.96224 3.25254 3.28069 3.19063 -1.04004 0.96543 3.13338 2.32006 0.29661 -1.80861 -0.86091 1.18163 -3.03667 -0.59822 -3.13649 -2.71604 1.02887 1.52750 -1.01076 0.15144 2.07486 0.37303 -1.76809 -0.23355 0.67245 -1.12639 -1.79529 2.68905 2.25283 0.39620 0.42605 -1.43057 -0.19693 -2.00877 1.62313 -0.18872 1.92437 0.25770 0.11115 -1.55552 -1.04135 0.72651 -0.74663 1.06449 -0.80451 -0.77324 0.97572 1.00700 1.47281 -0.25541 -0.37015 -2.09837 1.36683 -1.72374 0.22377 -2.94876 0.60061 -1.11806 -1.71722 1.37804 -0.39330 1.00912 -0.81225 -1.22109 0.62913 -1.55078 0.18800 0.28289 2.02167 0.77898 -0.95144 1.92593 -1.18383 0.31988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001329 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.273453e-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 R34 R35 1 1 1 1 2 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 27 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 30 19 28 21 29 23 24 26 26 27 29 30 1.4119 1.4409 1.443 1.432 1.9968 1.9192 1.9653 0.9596 1.8707 0.966 1.8795 0.9793 1.8321 0.9827 0.982 0.9666 1.8401 0.9753 0.9761 1.9387 0.972 1.8357 2.0005 2.1647 0.9757 1.9667 0.9674 1.8356 0.9679 0.9822 1.8344 0.9821 0.9679 0.9834 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 1 6 8 8 11 9 9 13 12 8 8 17 16 16 7 7 13 18 9 9 21 23 23 24 4 11 11 26 2 17 17 19 19 29 20 3 1 1 1 1 1 1 2 3 4 5 5 5 10 10 10 12 12 12 13 16 16 16 17 17 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 28 28 29 30 3 4 5 4 5 5 27 30 23 6 15 15 11 14 14 13 15 15 18 17 24 24 28 30 13 19 19 28 21 29 29 24 26 26 22 26 27 27 25 19 29 29 30 30 28 17 109.3506 107.718 112.81 106.1129 108.5432 112.0711 122.9961 111.6621 126.5185 110.9039 119.2025 119.8208 101.7374 103.5803 102.7217 102.7073 97.858 103.0004 158.3235 104.1476 97.1365 106.3918 153.7469 127.215 96.1566 102.4981 99.1708 153.0245 103.0838 100.692 95.0626 104.116 97.6298 103.4416 163.5148 96.5095 99.6801 103.3907 157.4037 142.1937 116.8859 100.8799 84.0101 102.3712 159.2001 128.0445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 5 16 22 3 10 12 10 5 16 22 8 9 11 15 24 26 30 8 9 11 15 24 26 16 20 25 12 22 25 28 16 20 25 12 22 25 4 1 1 7 1 1 7 4 1 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.5453 164.552 170.4483 168.2759 165.1828 162.1862 183.64 185.3213 173.0251 169.7138 186.3401 187.9594 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 D64 D65 D66 D67 D68 D69 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 13 13 15 15 9 15 12 12 8 8 24 24 8 8 17 17 16 16 16 28 7 13 18 18 18 9 21 24 26 23 23 24 24 11 26 17 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 19 19 19 20 20 22 22 22 22 22 22 25 25 28 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 27 28 28 30 23 12 12 12 12 16 16 16 16 25 25 25 25 20 20 20 20 13 13 18 18 17 17 17 17 22 22 22 22 28 28 30 30 19 19 28 28 28 29 29 23 23 25 25 25 25 27 27 29 29 27 27 27 30 30 30 23 23 23 6 15 6 15 6 15 25 19 29 17 22 9 13 9 13 17 24 17 24 26 27 26 27 21 29 21 29 18 18 7 19 28 30 28 30 23 26 23 26 19 29 3 3 28 28 17 29 30 28 28 4 4 11 27 11 27 2 2 20 20 -59.6032 55.2943 179.5094 132.9176 16.9926 -103.6339 -49.3182 67.7059 -173.9783 -34.2968 -179.7152 -155.6435 58.9381 87.4918 -57.9266 8.7321 118.8978 21.3752 -101.3308 -13.4006 38.5676 -64.5135 -102.7946 154.1244 129.0652 22.7029 24.3959 -81.9664 -11.2718 -115.0804 93.0074 -10.8012 110.2575 14.765 6.3655 -89.127 -59.6436 41.6537 -42.8168 60.9456 -46.0917 -44.3039 55.8957 57.6834 84.358 -14.6431 -21.2356 -120.2368 78.3476 -98.7671 12.8551 -168.9139 34.402 -64.0544 -98.4013 78.9783 -22.5116 57.7821 -46.5774 -69.9319 36.0612 -88.8486 10.7814 16.2087 115.8386 44.5814 -54.5574 110.3817 -67.8177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326804394 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:-.5939,-.8913,-1.1392;-1.885,-.7218,-1.6591;.0473,.3758,-1.056;-.7334,-1.3965,.188;.2297,-1.7406,-1.9523;-.2469,-2.5276,-2.2184;2.6722,.6878,-1.747;-.6933,2.6558,1.6206;2.3569,-2.1161,.7836;-1.3199,3,-.0882;-2.1772,2.5245,-.0446;2.8397,-2.2383,-.9112;3.2355,-1.3619,-1.0557;-.7791,2.4149,-.625;1.9668,-2.1648,-1.3344;-.4153,2.2433,2.4621;.4525,1.8626,2.2708;3.4363,.5485,-1.1815;3.0949,.7525,-.292;1.9415,-1.8877,1.6461;1.0041,-2.0244,1.4814;-2.2459,.193,2.2945;-1.7533,-.4528,1.7788;-1.598,.9087,2.4743;-3.4781,1.3003,.0959;-3.1762,.9053,.9427;-3.2053,.6583,-.5671;1.8592,.8017,1.1707;1.9601,-.1221,1.4968;1.1466,.7232,.524; 0.000000 1.402063 0.000000 1.422502 2.302580 0.000000 1.426984 2.278800 2.301735 0.000000 1.435511 2.365517 2.305601 2.372107 0.000000 1.990609 2.501400 3.141242 2.703149 0.957754 0.000000 3.678370 4.771017 2.732249 4.436976 3.450418 4.368335 0.000000 4.495354 4.856345 3.593175 4.298220 5.739832 6.465647 5.151719 0.000000 3.728858 5.089565 3.863625 3.228382 3.485824 3.995139 3.790062 5.724906 0.000000 4.095610 4.079058 3.113262 4.444030 5.324442 6.020269 4.902566 1.852305 6.360257 0.000000 3.920801 3.637333 3.253952 4.184822 5.255812 5.828816 5.457902 2.234316 6.540541 0.981323 0.000000 3.695425 5.018140 3.827811 3.831988 2.853768 3.364516 3.047709 6.545520 1.766406 6.739406 6.971707 0.000000 3.859117 5.195468 3.631020 4.159390 3.159478 3.852015 2.235206 6.224130 2.173448 6.380755 6.739723 0.972453 0.000000 3.351055 3.482957 2.242003 3.897395 4.477451 5.220187 4.019116 2.260111 5.687522 0.960748 1.517779 5.901675 5.528695 0.000000 2.866513 4.125953 3.196307 3.193595 1.891891 2.411149 2.967295 6.248636 2.154143 6.247414 6.389472 0.972908 1.527065 5.386669 0.000000 4.777775 5.285420 4.009787 4.303577 5.981163 6.685580 5.446844 0.977506 5.431957 2.809763 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0.969813 1.521920 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:-.2702,1.4851,-.0488;.7932,2.3936,-.2418;-.206,.4545,-1.0539;-.059,.8242,1.2164;-1.5557,2.1117,-.1206;-1.5225,3.0028,.234;-1.9926,-.4074,-2.1429;2.27,-2.0643,-.6477;-2.8466,-.5944,1.5184;2.4037,-.6636,-1.8938;2.9305,-.0019,-1.3948;-3.7395,.3493,.2266;-3.5983,-.1931,-.5715;1.5188,-.2748,-1.8941;-3.0925,1.0721,.1182;2.1004,-2.5954,.1574;1.1401,-2.7454,.1451;-2.6294,-1.1142,-1.9755;-2.1151,-1.7363,-1.4272;-2.1475,-1.0284,2.0557;-1.4705,-.3415,2.1303;2.4912,-.4099,1.8649;1.6051,-.0221,1.8304;2.4003,-1.2589,1.3796;3.4704,1.2457,-.1547;3.2898,.698,.6402;2.7132,1.8476,-.189;-.7635,-2.1676,-.0651;-1.2663,-1.9842,.7599;-.4063,-1.2943,-.2892; 0.6047683 0.3782426 0.3306443 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= 2.03D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -8.19300582e-01 1.13931705e+00 -1.32707675e-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 0.001448343 -0.002013211 -0.003387861 -0.008275255 0.002077165 -0.002416609 0.004924803 0.008708945 0.003412586 0.000995715 -0.001516858 0.010049905 0.004967752 -0.002374036 -0.000724069 -0.001847137 -0.001405647 -0.000854309 -0.003078176 0.001228248 -0.002547698 0.000020456 0.001969463 -0.002195250 0.000794191 -0.001618270 -0.001054101 0.000461500 0.003331142 0.003024277 -0.002505917 -0.000432964 -0.000769447 0.002089127 -0.002256907 0.001842565 0.002026732 0.002095351 -0.001323056 0.002873654 -0.003551333 -0.003499448 -0.004383753 0.000852517 -0.002515499 -0.002244670 0.000177084 0.002708606 0.004500294 -0.001221756 -0.000762719 0.003157109 -0.002235947 -0.000743393 -0.001196608 0.001650228 0.003390862 0.002389387 0.000937114 0.002329165 -0.005214309 -0.000858199 -0.001016113 -0.003579529 0.001349917 0.001259772 0.003176594 -0.004184953 -0.003140894 0.001601427 0.000550778 0.001434081 -0.001244717 0.003398133 0.000540002 -0.000780451 -0.001412917 0.001809461 0.001252679 -0.004170192 -0.003969653 0.001392328 0.002627029 0.001863566 0.000259234 -0.000647182 0.001190163 -0.003980804 -0.001052741 -0.003934892 0.010049905 0.002898137 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49902539461 -1012.49902630148 -0.000000906871 -1012.49902628103 0.000000020455 -1012.49902632589 -0.000000044857 -1012.49902632599 -0.000000000105 -1012.49902632605 -0.000000000057 -1012.49902633 6 1.009394763270e+03 -4.576506449820e+03 1.474645578731e+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) PT32207.700S Tue Aug 1 19:01:40 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 0.952852 -0.435814 -0.462615 -0.466892 -0.733912 0.249109 0.266774 0.372659 0.390460 -0.668097 0.386116 -0.731584 0.363283 0.272863 0.364676 -0.741016 0.355532 -0.631035 0.362225 -0.676111 0.272960 -0.696787 0.284618 0.411867 -0.698266 0.387207 0.287576 -0.761729 0.426940 0.296144 -1.00000 -24.55463 -24.54530 -24.54376 -19.02403 -19.02166 -19.02084 -19.01208 -19.00739 -19.00677 -19.00420 -19.00257 -19.00093 -6.75852 -1.10122 -1.06078 -1.05428 -0.92195 -0.91268 -0.91001 -0.90601 -0.90214 -0.89362 -0.89136 -0.88905 -0.87944 -0.48267 -0.43767 -0.43270 -0.42774 -0.42090 -0.41774 -0.41523 -0.41478 -0.41317 -0.40696 -0.39615 -0.39509 -0.33950 -0.33255 -0.32501 -0.30825 -0.30484 -0.30263 -0.30018 -0.29543 -0.28938 -0.28211 -0.27856 -0.27763 -0.27341 -0.26912 -0.25260 -0.22281 -0.22054 -0.21550 -0.21084 -0.20897 -0.20203 -0.20050 -0.19831 -0.19127 0.08277 0.10776 0.12143 0.12314 0.16777 0.17533 0.18096 0.18613 0.18748 0.21292 0.22133 0.22428 0.22961 0.23034 0.23791 0.24095 0.24524 0.24969 0.26056 0.27157 0.27309 0.27636 0.27951 0.28408 0.29120 0.29226 0.29982 0.30752 0.31280 0.31379 0.31865 0.32427 0.32936 0.33341 0.33557 0.34424 0.34649 0.34771 0.35190 0.35900 0.36199 0.36533 0.36753 0.37245 0.37507 0.38067 0.38429 0.38623 0.39405 0.39899 0.40775 0.41034 0.41902 0.42632 0.43429 0.44133 0.46799 0.47936 0.48517 0.49794 0.52469 0.53251 0.54059 0.56000 0.57859 0.58104 0.58716 0.59411 0.60701 0.61438 0.62277 0.62640 0.63449 0.63974 0.64500 0.65015 0.66027 0.66303 0.67777 0.68326 0.68489 0.69587 0.70158 0.71192 0.72535 0.73678 0.74139 0.75105 0.75376 0.76886 0.78414 0.81068 0.82143 0.88919 1.04811 1.05772 1.06788 1.07100 1.08008 1.08830 1.09334 1.10002 1.10431 1.10954 1.11812 1.12035 1.13513 1.13770 1.14282 1.14974 1.15044 1.16804 1.17108 1.18251 1.18444 1.19570 1.20050 1.21013 1.22214 1.23751 1.24563 1.25064 1.29003 1.33481 1.35085 1.35676 1.36943 1.37736 1.38173 1.40473 1.41277 1.42059 1.44160 1.44812 1.46944 1.47331 1.47907 1.48324 1.48437 1.49826 1.51010 1.51320 1.52294 1.53045 1.54350 1.55116 1.55993 1.57007 1.57679 1.58288 1.59084 1.60234 1.61167 1.61311 1.62902 1.64279 1.65120 1.66125 1.67135 1.68196 1.70206 1.70905 1.74313 1.75499 1.76487 1.77498 1.79641 1.80777 1.82868 1.84393 1.86192 1.87152 1.88040 1.89190 1.91128 1.92852 1.93293 1.95022 2.11928 2.15580 2.16422 2.21752 2.23044 2.25321 2.27356 2.28436 2.28733 2.31838 2.33344 2.34291 2.36190 2.37096 2.39517 2.40523 2.43826 2.45309 2.46676 2.47772 2.48139 2.51903 2.53496 2.68811 2.70274 2.72244 2.73798 2.76613 2.77631 2.78210 2.78880 2.79354 2.83683 2.85480 2.85701 2.87304 2.88570 2.88930 2.90938 2.93501 3.17153 3.19129 3.20153 3.22305 3.22313 3.23198 3.23802 3.24139 3.25110 3.25379 3.26156 3.26202 3.26551 3.27294 3.27806 3.29224 3.30549 3.32851 3.33161 3.44112 3.45310 3.45833 3.46594 3.46857 3.47045 3.48110 3.49776 3.62029 3.77514 3.79068 3.81548 3.81989 3.83304 3.84393 3.86545 3.88170 3.88481 3.90690 3.92434 3.93357 3.94694 3.96143 3.97299 3.98746 4.00045 4.01638 4.02402 4.02949 4.03341 4.03499 4.04095 4.04863 4.06792 4.08442 4.19630 4.30623 4.32264 4.45214 4.75366 4.76490 5.12268 5.13160 5.14043 5.14589 5.15419 5.15987 5.17677 5.20510 5.24379 5.40604 5.46057 5.46176 5.49931 5.52344 5.53026 5.55180 5.57436 5.59606 5.67415 5.73742 5.75662 5.76545 5.77032 5.79183 5.80105 5.82283 5.82895 6.42758 6.49077 6.51624 6.58498 6.61594 6.63383 6.68630 6.72101 6.74747 14.64949 50.00518 50.01498 50.02284 50.02899 50.03465 50.04192 50.04408 50.06018 50.07285 66.94220 66.95247 66.96533 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 0.972752 -0.447441 -0.468998 -0.481244 -0.733983 0.263007 0.277118 0.363783 0.379311 -0.662921 0.371065 -0.706093 0.348431 0.277301 0.353304 -0.728690 0.351042 -0.613649 0.337738 -0.672379 0.281452 -0.684288 0.286634 0.395684 -0.687465 0.370845 0.292374 -0.738981 0.404114 0.300176 -1.00000 -8.31426815e-01 1.32977688e+00 -8.21807097e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1133 3.3800 -0.2089 3.9917 -138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484 -24.9872 14.7161 10.2710 -2.0498 0.0297 2.0484 4.6104 54.1877 -5.7284 -33.1685 9.6929 -0.8262 -1.3643 26.3436 8.0476 -0.2028 -3214.5430 -1257.2936 -936.5089 -26.4201 4.0555 18.1444 25.0874 1.5081 -3.9011 -708.0505 -714.7697 -362.0624 -4.2311 -13.3389 -24.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4990263 7.855E-9 1.599E-5 -10.1821632,3.6214906,6.5606726,12.317938,5.7239173,-1.3414595 C01 [X(B1F3H17O9)] 0.0026433 -1.0426574 -1.1743889 -0.000032143 0.000009903 0.000037682 -0.000012688 -0.000005032 -0.000006436 0.000013104 0.000000452 0.000010045 0.000009725 0.000003027 -0.000022445 0.000023220 -0.000019034 -0.000012405 -0.000002069 0.000001053 -0.000004294 -0.000009622 -0.000000669 -0.000004859 -0.000009841 0.000010604 -0.000033140 0.000007015 0.000009693 -0.000013941 0.000011525 0.000016911 0.000017154 0.000010827 -0.000000062 0.000012732 0.000000045 -0.000015079 -0.000011790 0.000012562 0.000000631 0.000009523 0.000004810 -0.000010865 -0.000016350 -0.000016194 -0.000002268 -0.000002421 -0.000007929 0.000003212 0.000040092 0.000004028 -0.000021526 -0.000023077 0.000003583 -0.000001801 0.000011808 0.000005335 -0.000007266 -0.000018464 -0.000007700 0.000012953 0.000014950 -0.000009641 -0.000009347 -0.000007013 -0.000020005 0.000009130 -0.000029866 0.000013793 -0.000012851 0.000029259 0.000005071 0.000000981 0.000005218 -0.000039315 -0.000016153 0.000002217 0.000022469 0.000008793 0.000016925 0.000006116 0.000009582 -0.000017706 -0.000028289 0.000031938 0.000017289 0.000036582 -0.000017176 0.000017192 0.000005628 0.000010267 -0.000017881 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:-.5257,-.8426,-1.0565;-1.8376,-.6334,-1.5347;.1785,.4143,-1.0288;-.6226,-1.2776,.3159;.2183,-1.7638,-1.8617;-.3535,-2.4481,-2.2161;2.3354,.7058,-1.6479;-.6219,2.6716,1.5986;2.3536,-2.1759,.774;-1.2021,2.8906,-.1756;-2.0905,2.4731,-.1483;2.8686,-2.212,-.9839;3.2084,-1.3091,-1.1265;-.6781,2.2441,-.6672;1.979,-2.1778,-1.3843;-.3752,2.2972,2.4692;.4968,1.8959,2.3168;3.1956,.6275,-1.2152;2.9821,.8245,-.2837;1.8914,-1.9736,1.6173;.9569,-2.0331,1.3746;-2.2117,.1934,2.2545;-1.6787,-.4294,1.7398;-1.5865,.9178,2.4757;-3.4564,1.2482,-.0075;-3.1897,.8837,.8646;-3.1422,.5813,-.6347;1.805,.7827,1.2913;1.9459,-.1389,1.604;1.0995,.6738,.6348; Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF20 gas 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:-.5257,-.8426,-1.0565;-1.8376,-.6334,-1.5347;.1785,.4143,-1.0288;-.6226,-1.2776,.3159;.2183,-1.7638,-1.8617;-.3535,-2.4481,-2.2161;2.3354,.7058,-1.6479;-.6219,2.6716,1.5986;2.3536,-2.1759,.774;-1.2021,2.8906,-.1756;-2.0905,2.4731,-.1483;2.8686,-2.2121,-.9839;3.2084,-1.3091,-1.1265;-.6781,2.2441,-.6672;1.979,-2.1778,-1.3843;-.3752,2.2972,2.4692;.4968,1.8959,2.3168;3.1956,.6275,-1.2152;2.9821,.8245,-.2837;1.8914,-1.9736,1.6173;.9569,-2.0331,1.3746;-2.2117,.1934,2.2545;-1.6787,-.4294,1.7398;-1.5865,.9178,2.4757;-3.4564,1.2482,-.0075;-3.1897,.8837,.8646;-3.1422,.5813,-.6347;1.805,.7827,1.2913;1.9459,-.1389,1.604;1.0995,.6738,.6348; Optimization acidity/ CONF20 gas 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/gas/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 R34 R35 1 1 1 1 2 3 4 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 17 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 27 30 23 6 15 18 10 16 12 20 11 14 25 13 15 18 17 24 28 30 19 28 21 29 23 24 26 26 27 29 30 1.4119 1.4409 1.443 1.432 1.9968 1.9192 1.9653 0.9596 1.8707 0.966 1.8795 0.9793 1.8321 0.9827 0.982 0.9666 1.8401 0.9753 0.9761 1.9387 0.972 1.8357 2.0005 2.1647 0.9757 1.9667 0.9674 1.8356 0.9679 0.9822 1.8344 0.9821 0.9679 0.9834 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 1 6 8 8 11 9 9 13 12 8 8 17 16 16 7 7 13 18 9 9 21 23 23 24 4 11 11 26 2 17 17 19 19 29 20 3 1 1 1 1 1 1 2 3 4 5 5 5 10 10 10 12 12 12 13 16 16 16 17 17 18 18 18 19 20 20 20 22 22 22 23 25 25 25 27 28 28 28 28 28 29 30 3 4 5 4 5 5 27 30 23 6 15 15 11 14 14 13 15 15 18 17 24 24 28 30 13 19 19 28 21 29 29 24 26 26 22 26 27 27 25 19 29 29 30 30 28 17 109.3506 107.718 112.81 106.1129 108.5432 112.0711 122.9961 111.6621 126.5185 110.9039 119.2025 119.8208 101.7374 103.5803 102.7217 102.7073 97.858 103.0004 158.3235 104.1476 97.1365 106.3918 153.7469 127.215 96.1566 102.4981 99.1708 153.0245 103.0838 100.692 95.0626 104.116 97.6298 103.4416 163.5148 96.5095 99.6801 103.3907 157.4037 142.1937 116.8859 100.8799 84.0101 102.3712 159.2001 128.0445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 5 16 22 3 10 12 10 5 16 22 3 8 9 11 15 24 26 30 8 9 11 15 24 26 30 16 20 25 12 22 25 28 16 20 25 12 22 25 28 4 1 1 7 1 1 7 4 1 1 7 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.4773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.5453 164.552 170.4483 168.2759 165.1828 162.1862 183.64 185.3213 173.0251 169.7138 186.3401 187.9594 182.802 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 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 6 6 11 11 14 14 8 8 14 14 13 13 15 15 9 15 12 12 8 8 24 24 8 8 17 17 16 16 16 28 7 13 18 18 18 9 21 24 26 23 23 24 24 11 26 17 19 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 19 19 19 20 20 22 22 22 22 22 22 25 25 28 28 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 27 28 28 30 23 12 12 12 12 16 16 16 16 25 25 25 25 20 20 20 20 13 13 18 18 17 17 17 17 22 22 22 22 28 28 30 30 19 19 28 28 28 29 29 23 23 25 25 25 25 27 27 29 29 29 27 27 27 30 30 30 23 23 23 6 15 6 15 6 15 25 19 29 17 22 9 13 9 13 17 24 17 24 26 27 26 27 21 29 21 29 18 18 7 19 28 30 28 30 23 26 23 26 19 29 3 3 28 28 17 29 30 28 28 4 4 11 27 11 27 2 2 20 20 20 -59.6032 55.2943 179.5094 132.9176 16.9926 -103.6339 -49.3182 67.7059 -173.9783 -34.2968 -179.7152 -155.6435 58.9381 87.4918 -57.9266 8.7321 118.8978 21.3752 -101.3308 -13.4006 38.5676 -64.5135 -102.7946 154.1244 129.0652 22.7029 24.3959 -81.9664 -11.2718 -115.0804 93.0074 -10.8012 110.2575 14.765 6.3655 -89.127 -59.6436 41.6537 -42.8168 60.9456 -46.0917 -44.3039 55.8957 57.6834 84.358 -14.6431 -21.2356 -120.2368 78.3476 -98.7671 12.8551 -168.9139 34.402 -64.0544 -98.4013 78.9783 -22.5116 57.7821 -46.5774 -69.9319 36.0612 -88.8486 10.7814 16.2087 115.8386 44.5814 -54.5574 110.3817 -67.8177 18.3618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00054 0.00060 0.00066 0.00079 0.00091 0.00112 0.00176 0.00235 0.00263 0.00326 0.00332 0.00397 0.00447 0.00464 0.00498 0.00520 0.00549 0.00608 0.00706 0.00727 0.00842 0.00864 0.00888 0.00924 0.01077 0.01131 0.01152 0.01275 0.01344 0.01389 0.01426 0.01529 0.01612 0.01633 0.01812 0.01877 0.01914 0.01952 0.02070 0.02260 0.02322 0.02362 0.02420 0.02573 0.02649 0.02946 0.03029 0.04009 0.04536 0.04872 0.05274 0.05450 0.05545 0.06034 0.07063 0.07345 0.07759 0.08140 0.08838 0.09801 0.09938 0.10924 0.19011 0.21844 0.25244 0.36470 0.41332 0.42597 0.43069 0.43457 0.44169 0.45371 0.45555 0.46832 0.46936 0.47515 0.48300 0.48933 0.51249 0.51697 0.51993 0.52415 0.54699 Angle between quadratic step and forces= 69.08 degrees. 1 2 3 0.00204845 0.00000625 0.00000000 0.00000502 0.00000183 0.00000183 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 R34 R35 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 D64 D65 D66 D67 D68 D69 D70 2.66818 2.72298 2.72682 2.70600 3.77344 3.62672 3.71382 1.81340 3.53506 1.82556 3.55178 1.85059 3.46218 1.85708 1.85567 1.82654 3.47725 1.84301 1.84463 3.66355 1.83679 3.46904 3.78038 4.09060 1.84385 3.71658 1.82810 3.46872 1.82912 1.85600 3.46650 1.85593 1.82905 1.85833 1.83268 1.90853 1.88003 1.96891 1.85202 1.89444 1.95601 2.14669 1.94887 2.20816 1.93564 2.08048 2.09127 1.77565 1.80782 1.79283 1.79258 1.70794 1.79770 2.76327 1.81772 1.69535 1.85689 2.68339 2.22032 1.67825 1.78893 1.73086 2.67078 1.79915 1.75741 1.65915 1.81717 1.70396 1.80540 2.85387 1.68441 1.73975 1.80451 2.74721 2.48175 2.04004 1.76069 1.46625 1.78671 2.77857 2.23480 2.87067 2.87186 2.87197 2.97488 2.93697 2.88298 2.83068 3.20512 3.23447 3.01986 2.96206 3.25225 3.28051 3.19050 -1.04027 0.96507 3.13303 2.31985 0.29658 -1.80875 -0.86077 1.18169 -3.03649 -0.59859 -3.13662 -2.71649 1.02866 1.52702 -1.01101 0.15240 2.07516 0.37307 -1.76856 -0.23388 0.67313 -1.12597 -1.79410 2.68998 2.25261 0.39624 0.42579 -1.43058 -0.19673 -2.00853 1.62329 -0.18852 1.92436 0.25770 0.11110 -1.55556 -1.04098 0.72699 -0.74729 1.06370 -0.80445 -0.77325 0.97556 1.00677 1.47233 -0.25557 -0.37063 -2.09853 1.36742 -1.72381 0.22436 -2.94810 0.60043 -1.11796 -1.71743 1.37843 -0.39290 1.00849 -0.81293 -1.22054 0.62939 -1.55070 0.18817 0.28289 2.02177 0.77809 -0.95221 1.92652 -1.18364 0.32047 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00002 0.00030 -0.00040 0.00020 0.00113 -0.00197 0.00144 -0.00001 -0.00046 0.00006 -0.00057 0.00007 0.00035 0.00001 -0.00003 0.00004 0.00116 -0.00003 0.00004 0.00091 0.00010 -0.00069 -0.00168 -0.00119 -0.00016 0.00431 0.00003 -0.00006 -0.00003 0.00006 -0.00149 0.00010 -0.00001 0.00005 0.00003 -0.00005 0.00030 -0.00018 -0.00001 -0.00008 0.00002 0.00031 0.00277 -0.00004 -0.00002 0.00075 0.00061 -0.00035 0.00016 -0.00002 -0.00137 -0.00017 -0.00016 -0.00131 -0.00029 -0.00011 0.00023 0.00163 0.00145 -0.00042 0.00000 0.00170 -0.00164 -0.00011 0.00151 0.00101 -0.00000 0.00158 0.00037 -0.00224 -0.00094 -0.00046 0.00003 -0.00043 0.00340 -0.00148 -0.00205 -0.00209 0.00004 -0.00024 -0.00061 -0.00035 -0.00013 -0.00034 -0.00127 0.00011 0.00148 0.00262 -0.00062 -0.00062 0.00037 0.00080 0.00034 -0.00047 0.00026 0.00056 0.00068 0.00082 0.00097 0.00064 0.00066 -0.00049 -0.00041 -0.00050 0.00383 0.00162 0.00407 0.00186 0.00412 0.00190 -0.00342 -0.00221 -0.00027 0.00377 0.00291 -0.00392 -0.00250 -0.00689 -0.00547 0.00038 0.00015 0.00046 0.00024 -0.00092 -0.00079 -0.00082 -0.00069 0.00105 -0.00015 0.00140 0.00020 -0.00112 -0.00173 0.00339 0.00356 0.00247 0.00142 0.00232 0.00128 0.00271 0.00100 0.00303 0.00132 -0.00661 -0.00201 -0.00505 -0.00390 -0.00187 -0.00185 0.00418 -0.00002 0.00018 0.00293 0.00261 -0.00319 -0.00234 -0.00084 -0.00134 -0.00035 -0.00085 0.00345 0.00455 -0.00425 -0.00153 -0.00412 -0.00002 0.00030 -0.00040 0.00020 0.00113 -0.00197 0.00144 -0.00001 -0.00046 0.00006 -0.00057 0.00007 0.00035 0.00001 -0.00003 0.00004 0.00116 -0.00003 0.00004 0.00091 0.00010 -0.00069 -0.00168 -0.00118 -0.00016 0.00431 0.00003 -0.00006 -0.00003 0.00006 -0.00149 0.00010 -0.00001 0.00005 0.00003 -0.00005 0.00030 -0.00018 -0.00001 -0.00008 0.00002 0.00031 0.00277 -0.00004 -0.00002 0.00074 0.00061 -0.00035 0.00016 -0.00002 -0.00138 -0.00017 -0.00016 -0.00131 -0.00030 -0.00011 0.00023 0.00163 0.00145 -0.00042 0.00000 0.00169 -0.00165 -0.00011 0.00151 0.00100 -0.00001 0.00158 0.00037 -0.00224 -0.00094 -0.00046 0.00002 -0.00043 0.00340 -0.00148 -0.00205 -0.00209 0.00003 -0.00024 -0.00062 -0.00035 -0.00013 -0.00034 -0.00127 0.00011 0.00148 0.00262 -0.00062 -0.00062 0.00037 0.00079 0.00034 -0.00047 0.00027 0.00055 0.00068 0.00081 0.00097 0.00064 0.00066 -0.00049 -0.00041 -0.00050 0.00383 0.00162 0.00407 0.00186 0.00412 0.00191 -0.00342 -0.00221 -0.00027 0.00377 0.00291 -0.00392 -0.00249 -0.00689 -0.00547 0.00038 0.00015 0.00046 0.00024 -0.00092 -0.00079 -0.00082 -0.00069 0.00105 -0.00014 0.00140 0.00020 -0.00112 -0.00173 0.00339 0.00356 0.00247 0.00142 0.00232 0.00128 0.00271 0.00100 0.00303 0.00132 -0.00662 -0.00201 -0.00504 -0.00390 -0.00187 -0.00185 0.00419 -0.00002 0.00017 0.00293 0.00261 -0.00319 -0.00233 -0.00084 -0.00134 -0.00035 -0.00085 0.00345 0.00455 -0.00424 -0.00153 -0.00412 2.66816 2.72329 2.72642 2.70620 3.77457 3.62475 3.71526 1.81339 3.53461 1.82562 3.55121 1.85066 3.46253 1.85708 1.85564 1.82657 3.47841 1.84298 1.84468 3.66446 1.83688 3.46836 3.77870 4.08942 1.84369 3.72089 1.82813 3.46865 1.82909 1.85606 3.46501 1.85603 1.82904 1.85838 1.83271 1.90848 1.88034 1.96873 1.85201 1.89435 1.95603 2.14699 1.95164 2.20812 1.93562 2.08122 2.09187 1.77530 1.80798 1.79281 1.79120 1.70778 1.79754 2.76196 1.81742 1.69525 1.85712 2.68502 2.22177 1.67782 1.78893 1.73255 2.66913 1.79904 1.75892 1.66016 1.81716 1.70554 1.80576 2.85163 1.68347 1.73928 1.80453 2.74678 2.48515 2.03856 1.75864 1.46416 1.78675 2.77832 2.23418 2.87032 2.87173 2.87164 2.97361 2.93708 2.88446 2.83330 3.20450 3.23385 3.02022 2.96286 3.25259 3.28004 3.19076 -1.03972 0.96575 3.13384 2.32082 0.29722 -1.80809 -0.86126 1.18128 -3.03700 -0.59476 -3.13500 -2.71242 1.03052 1.53114 -1.00910 0.14899 2.07295 0.37280 -1.76479 -0.23097 0.66921 -1.12847 -1.80099 2.68451 2.25299 0.39639 0.42625 -1.43035 -0.19765 -2.00932 1.62247 -0.18921 1.92541 0.25755 0.11250 -1.55535 -1.04210 0.72527 -0.74391 1.06726 -0.80198 -0.77183 0.97788 1.00804 1.47504 -0.25458 -0.36760 -2.09721 1.36080 -1.72582 0.21932 -2.95200 0.59856 -1.11981 -1.71324 1.37842 -0.39273 1.01142 -0.81031 -1.22373 0.62705 -1.55154 0.18683 0.28255 2.02091 0.78154 -0.94766 1.92228 -1.18518 0.31635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.008091 0.002048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.094510e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.0009384388 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) -0.0338569457 0.000000 1.411940 0.000000 1.440941 2.327693 0.000000 1.442973 2.305609 2.304904 0.000000 1.431951 2.368900 2.332202 2.384425 0.000000 1.987940 2.441348 3.144157 2.802370 0.959609 0.000000 3.306503 4.384105 2.262849 4.066962 3.259825 4.183299 0.000000 4.405529 4.713635 3.555252 4.152357 5.687948 6.390271 4.811463 0.000000 3.663124 5.027444 3.832745 3.142352 3.417011 4.042614 3.764247 5.747351 0.000000 3.894902 3.830046 2.960796 4.236949 5.150130 5.778006 4.410804 1.879521 6.262122 0.000000 3.777175 3.411149 3.187836 4.054368 5.120282 5.613444 4.996071 2.290805 6.497155 0.981978 0.000000 3.660861 4.994412 3.759823 3.840725 2.827639 3.457743 3.039544 6.534790 1.832108 6.577332 6.873223 0.000000 3.763722 5.107360 3.487050 4.093643 3.112498 3.895053 2.256854 6.159819 2.256962 6.163914 6.583258 0.975278 0.000000 3.114855 3.221291 2.052501 3.656791 4.277075 4.951861 3.522698 2.306507 5.550159 0.966561 1.522023 5.704086 5.285873 0.000000 2.857235 4.120031 3.175997 3.235669 1.870675 2.491116 2.917396 6.259356 2.190543 6.104845 6.302306 0.976139 1.527199 5.208397 0.000000 4.723549 5.172821 4.011054 4.180632 5.966669 6.668634 5.179854 0.979288 5.507179 2.833944 3.134395 6.540649 6.227107 3.151490 6.357512 0.000000 4.463575 5.165256 3.672790 3.915046 5.561488 6.335581 4.529372 1.539176 4.733602 3.176150 3.619893 5.778820 5.429580 3.225800 5.699954 0.971985 0.000000 4.004289 5.198581 3.030363 4.533498 3.873051 4.801810 0.966044 5.164233 3.539057 5.053921 5.699733 2.867695 1.938669 4.233090 3.062401 5.395706 4.622438 0.000000 3.959895 5.188434 2.929785 4.215710 4.102137 5.056669 1.514348 4.465884 3.242799 4.667802 5.335481 3.118257 2.305090 3.944553 3.351238 4.584683 3.753275 0.975726 0.000000 3.777720 5.063313 3.954537 2.915232 3.866149 4.467648 4.247096 5.281642 0.982722 6.037029 6.224647 2.788915 3.115226 5.441583 3.009858 4.909552 4.172191 4.060797 3.554255 0.000000 3.086380 4.269933 3.517380 2.046068 3.330468 3.844820 4.305481 4.967579 1.527088 5.595285 5.648974 3.041292 3.442267 5.013616 2.945788 4.660897 4.066404 4.335656 3.875182 0.967386 0.000000 3.857303 3.896324 4.067205 2.906416 5.165148 5.515113 6.013926 3.016510 5.352273 3.768309 3.314414 6.487107 6.562431 3.885097 6.035355 2.800863 3.199700 6.439410 5.815159 4.683727 3.971242 0.000000 3.052795 3.284639 3.438959 1.965269 4.283701 4.634661 5.373860 3.279255 4.499142 3.862507 3.486990 5.592345 5.733506 3.734012 5.118196 3.109014 3.236175 5.797259 5.233554 3.891721 3.106643 0.967928 0.000000 4.086686 4.307257 3.956083 3.227047 5.409395 5.904452 5.694753 2.185319 5.290623 3.327102 3.091680 6.450776 6.397297 3.530211 6.098793 1.835739 2.306896 6.047746 5.338058 4.603572 4.048261 0.982153 1.537923 0.000000 3.749764 2.914239 3.866640 3.809801 5.100336 5.307363 6.044008 3.555291 6.789004 2.794212 1.840081 7.275442 7.225690 3.024230 6.570887 4.090026 4.631344 6.789156 6.458324 6.451305 5.670424 2.789054 3.004601 3.126078 0.000000 3.710488 3.144215 3.892310 3.400347 5.104561 5.351219 6.072138 3.213832 6.332221 3.010001 2.181789 7.050073 7.050375 3.241157 6.414514 3.534668 4.089393 6.720334 6.277967 5.877814 5.095251 1.834392 2.184803 2.273152 0.982118 0.000000 3.008594 1.996820 3.348204 3.272255 4.277634 4.410768 5.571951 3.963489 6.307945 3.050869 2.218480 6.637378 6.644196 2.972868 5.865292 4.498351 4.866385 6.364525 6.139196 6.077579 5.260690 3.060085 2.966762 3.494073 0.967892 1.530249 0.000000 3.685882 4.822833 2.857294 3.330100 4.352421 5.234389 2.987650 3.090661 3.053187 3.954453 4.483770 3.908514 3.491552 3.483820 3.994208 2.904216 2.000491 2.870622 1.966729 2.776908 2.941902 4.172340 3.715718 3.594830 5.439242 5.013841 5.312697 0.000000 3.698936 4.940705 3.218921 3.090808 4.199500 5.021201 3.382285 3.806953 2.237048 4.717541 5.117161 3.441862 3.227808 4.209808 3.617733 3.474342 2.597743 3.177581 2.359066 1.835566 2.149075 4.221244 3.638778 3.788673 5.805656 5.288338 5.605304 0.983389 0.000000 2.793055 3.878387 1.919176 2.622111 3.598722 4.470449 2.595969 2.807774 3.116532 3.296749 3.745213 3.752065 3.388398 2.705720 3.603026 2.859286 2.164653 2.796102 2.100114 2.932816 2.809770 3.717288 3.186968 3.265423 4.636661 4.300455 4.428598 0.969813 1.521920 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:-.2702,1.4851,-.0488;.7932,2.3936,-.2418;-.206,.4545,-1.0539;-.059,.8242,1.2164;-1.5557,2.1117,-.1206;-1.5225,3.0028,.234;-1.9926,-.4074,-2.1429;2.27,-2.0643,-.6477;-2.8466,-.5944,1.5184;2.4037,-.6636,-1.8938;2.9305,-.0019,-1.3948;-3.7395,.3493,.2266;-3.5983,-.1931,-.5715;1.5188,-.2748,-1.8941;-3.0925,1.0721,.1182;2.1004,-2.5954,.1574;1.1401,-2.7454,.1451;-2.6294,-1.1142,-1.9755;-2.1151,-1.7363,-1.4272;-2.1475,-1.0284,2.0557;-1.4705,-.3415,2.1303;2.4912,-.4099,1.8649;1.6051,-.0221,1.8304;2.4003,-1.2589,1.3796;3.4704,1.2457,-.1547;3.2898,.698,.6402;2.7132,1.8476,-.189;-.7635,-2.1676,-.0651;-1.2663,-1.9842,.7599;-.4063,-1.2943,-.2892; 0.6047683 0.3782426 0.3306443 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= 2.03D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49902632605 -1012.49902633 1 1.009394775344e+03 -4.576506472126e+03 1.474645588963e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.23% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.68D+01 1.17D+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= 3.75D+00 2.39D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.16D-02 1.72D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.17D-04 9.77D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.08D-07 3.23D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.46D-10 1.29D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.05D-13 4.07D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.09D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 529 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.223 -0.366 95.442 0.010 0.176 91.216 114.044 0.656 115.166 0.140 -0.148 110.598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17719S Tue Aug 1 19:38:36 2023 -24.55463 -24.54530 -24.54376 -19.02403 -19.02166 -19.02084 -19.01208 -19.00739 -19.00677 -19.00420 -19.00257 -19.00093 -6.75852 -1.10122 -1.06078 -1.05428 -0.92195 -0.91268 -0.91001 -0.90601 -0.90214 -0.89362 -0.89136 -0.88905 -0.87944 -0.48267 -0.43767 -0.43270 -0.42774 -0.42090 -0.41774 -0.41523 -0.41478 -0.41317 -0.40696 -0.39615 -0.39509 -0.33950 -0.33255 -0.32501 -0.30825 -0.30484 -0.30263 -0.30018 -0.29543 -0.28938 -0.28211 -0.27856 -0.27763 -0.27341 -0.26912 -0.25260 -0.22281 -0.22054 -0.21550 -0.21084 -0.20897 -0.20203 -0.20050 -0.19831 -0.19127 0.08277 0.10776 0.12143 0.12314 0.16777 0.17533 0.18096 0.18613 0.18748 0.21292 0.22133 0.22428 0.22961 0.23034 0.23791 0.24095 0.24524 0.24969 0.26056 0.27157 0.27309 0.27636 0.27951 0.28408 0.29120 0.29226 0.29982 0.30752 0.31280 0.31379 0.31865 0.32427 0.32936 0.33341 0.33557 0.34424 0.34649 0.34771 0.35190 0.35900 0.36199 0.36533 0.36753 0.37245 0.37507 0.38067 0.38429 0.38623 0.39405 0.39899 0.40775 0.41034 0.41902 0.42632 0.43429 0.44133 0.46799 0.47936 0.48517 0.49794 0.52469 0.53251 0.54059 0.56000 0.57859 0.58104 0.58716 0.59411 0.60701 0.61438 0.62277 0.62640 0.63449 0.63974 0.64500 0.65015 0.66027 0.66303 0.67777 0.68326 0.68489 0.69587 0.70158 0.71192 0.72535 0.73678 0.74139 0.75105 0.75376 0.76886 0.78414 0.81068 0.82143 0.88919 1.04811 1.05772 1.06788 1.07100 1.08008 1.08830 1.09334 1.10002 1.10431 1.10954 1.11812 1.12035 1.13513 1.13770 1.14282 1.14974 1.15044 1.16804 1.17108 1.18251 1.18444 1.19570 1.20050 1.21013 1.22214 1.23751 1.24563 1.25064 1.29003 1.33481 1.35085 1.35676 1.36943 1.37736 1.38173 1.40473 1.41277 1.42059 1.44160 1.44812 1.46944 1.47331 1.47907 1.48324 1.48437 1.49826 1.51010 1.51320 1.52294 1.53045 1.54350 1.55116 1.55993 1.57007 1.57679 1.58288 1.59084 1.60234 1.61167 1.61311 1.62902 1.64279 1.65120 1.66125 1.67135 1.68196 1.70206 1.70905 1.74313 1.75499 1.76487 1.77498 1.79641 1.80777 1.82868 1.84393 1.86192 1.87152 1.88040 1.89190 1.91128 1.92852 1.93293 1.95022 2.11928 2.15580 2.16422 2.21752 2.23044 2.25321 2.27356 2.28436 2.28733 2.31838 2.33344 2.34291 2.36190 2.37096 2.39517 2.40523 2.43826 2.45309 2.46676 2.47772 2.48139 2.51903 2.53496 2.68811 2.70274 2.72244 2.73798 2.76613 2.77631 2.78210 2.78880 2.79354 2.83683 2.85480 2.85701 2.87304 2.88570 2.88930 2.90938 2.93501 3.17153 3.19129 3.20153 3.22305 3.22313 3.23198 3.23802 3.24139 3.25110 3.25379 3.26156 3.26202 3.26551 3.27294 3.27806 3.29224 3.30549 3.32851 3.33161 3.44112 3.45310 3.45833 3.46594 3.46857 3.47045 3.48110 3.49776 3.62029 3.77514 3.79068 3.81548 3.81989 3.83304 3.84393 3.86545 3.88170 3.88481 3.90690 3.92434 3.93357 3.94694 3.96143 3.97299 3.98746 4.00045 4.01638 4.02402 4.02949 4.03341 4.03499 4.04095 4.04863 4.06792 4.08442 4.19630 4.30623 4.32264 4.45214 4.75366 4.76490 5.12268 5.13160 5.14043 5.14588 5.15419 5.15987 5.17677 5.20510 5.24379 5.40604 5.46057 5.46176 5.49931 5.52344 5.53026 5.55180 5.57436 5.59606 5.67415 5.73742 5.75662 5.76545 5.77032 5.79183 5.80105 5.82283 5.82895 6.42758 6.49077 6.51624 6.58498 6.61594 6.63383 6.68630 6.72101 6.74747 14.64949 50.00518 50.01498 50.02284 50.02899 50.03465 50.04192 50.04408 50.06018 50.07285 66.94220 66.95247 66.96533 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 0.972752 -0.447441 -0.468998 -0.481245 -0.733983 0.263007 0.277118 0.363784 0.379312 -0.662921 0.371065 -0.706093 0.348430 0.277301 0.353304 -0.728691 0.351042 -0.613649 0.337738 -0.672379 0.281452 -0.684288 0.286634 0.395684 -0.687465 0.370845 0.292374 -0.738980 0.404114 0.300176 -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 0.972752 -0.447441 -0.468998 -0.481245 -0.470976 -0.014555 -0.004359 -0.013865 0.001207 -0.011616 -0.001970 -0.024245 -0.034690 -1.00000 -8.31427403e-01 1.32977705e+00 -8.21807659e-02 1.00222585e+02 -3.65907885e-01 9.54420296e+01 9.96259328e-03 1.76154704e-01 9.12160486e+01 -4.5276 -0.0012 -0.0010 -0.0008 3.9867 5.2973 33.0328 45.9428 52.5556 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 33.0105 45.9359 52.5538 59.8807 62.3933 67.6985 75.8814 82.1150 87.6135 117.0419 118.5909 127.0551 139.7944 147.5767 160.4793 172.8204 196.4938 203.5682 204.8417 211.8626 233.4284 237.9033 239.7316 246.8154 255.1629 339.7422 359.2118 378.7325 425.4279 440.6266 444.8541 458.1234 478.7346 484.8592 497.9899 501.4302 516.1872 524.6186 569.9367 579.6297 597.3574 612.0983 634.7059 654.8183 660.3104 714.1929 733.4854 746.5790 757.3265 778.0767 799.0638 835.5202 848.2920 896.1154 964.1106 1019.6850 1042.3625 1117.9200 1155.9261 1695.5992 1701.4862 1704.6326 1714.9517 1717.7453 1723.3448 1725.9964 1735.2997 3427.2731 3436.1093 3494.4885 3505.0983 3517.2262 3558.3150 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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 geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF20 gas 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 1080.0009384388 30 30 30 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4.209808 3.617733 3.474342 2.597743 3.177581 2.359066 1.835566 2.149075 4.221244 3.638778 3.788673 5.805656 5.288338 5.605304 0.983389 0.000000 2.793055 3.878387 1.919176 2.622111 3.598722 4.470449 2.595969 2.807774 3.116532 3.296749 3.745213 3.752065 3.388398 2.705720 3.603026 2.859286 2.164653 2.796102 2.100114 2.932816 2.809770 3.717288 3.186968 3.265423 4.636661 4.300455 4.428598 0.969813 1.521920 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:-.2702,1.4851,-.0488;.7932,2.3936,-.2418;-.206,.4545,-1.0539;-.059,.8242,1.2164;-1.5557,2.1117,-.1206;-1.5225,3.0028,.234;-1.9926,-.4074,-2.1429;2.27,-2.0643,-.6477;-2.8466,-.5944,1.5184;2.4037,-.6636,-1.8938;2.9305,-.0019,-1.3948;-3.7395,.3493,.2266;-3.5983,-.1931,-.5715;1.5188,-.2748,-1.8941;-3.0925,1.0721,.1182;2.1004,-2.5954,.1574;1.1401,-2.7454,.1451;-2.6294,-1.1142,-1.9755;-2.1151,-1.7363,-1.4272;-2.1475,-1.0284,2.0557;-1.4705,-.3415,2.1303;2.4912,-.4099,1.8649;1.6051,-.0221,1.8304;2.4003,-1.2589,1.3796;3.4704,1.2457,-.1547;3.2898,.698,.6402;2.7132,1.8476,-.189;-.7635,-2.1676,-.0651;-1.2663,-1.9842,.7599;-.4063,-1.2943,-.2892; 0.6047683 0.3782426 0.3306443 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= 2.03D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49902632607 -1012.49902633 1 1.009394757798e+03 -4.576506465510e+03 1.474645599893e+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. PT152S Tue Aug 1 19:38:56 2023 -24.55463 -24.54530 -24.54376 -19.02403 -19.02166 -19.02084 -19.01208 -19.00739 -19.00677 -19.00420 -19.00257 -19.00093 -6.75852 -1.10122 -1.06078 -1.05428 -0.92195 -0.91268 -0.91001 -0.90601 -0.90214 -0.89362 -0.89136 -0.88905 -0.87944 -0.48267 -0.43767 -0.43270 -0.42774 -0.42090 -0.41774 -0.41523 -0.41478 -0.41317 -0.40696 -0.39615 -0.39509 -0.33950 -0.33255 -0.32501 -0.30825 -0.30484 -0.30263 -0.30018 -0.29543 -0.28938 -0.28211 -0.27856 -0.27763 -0.27341 -0.26912 -0.25260 -0.22281 -0.22054 -0.21550 -0.21084 -0.20897 -0.20203 -0.20050 -0.19831 -0.19127 0.08277 0.10776 0.12143 0.12314 0.16777 0.17533 0.18096 0.18613 0.18748 0.21292 0.22133 0.22428 0.22961 0.23034 0.23791 0.24095 0.24524 0.24969 0.26056 0.27157 0.27309 0.27636 0.27951 0.28408 0.29120 0.29226 0.29982 0.30752 0.31280 0.31379 0.31865 0.32427 0.32936 0.33341 0.33557 0.34424 0.34649 0.34771 0.35190 0.35900 0.36199 0.36533 0.36753 0.37245 0.37507 0.38067 0.38429 0.38623 0.39405 0.39899 0.40775 0.41034 0.41902 0.42632 0.43429 0.44133 0.46799 0.47936 0.48517 0.49794 0.52469 0.53251 0.54059 0.56000 0.57859 0.58104 0.58716 0.59411 0.60701 0.61438 0.62277 0.62640 0.63449 0.63974 0.64500 0.65015 0.66027 0.66303 0.67777 0.68326 0.68489 0.69587 0.70158 0.71192 0.72535 0.73678 0.74139 0.75105 0.75376 0.76886 0.78414 0.81068 0.82143 0.88919 1.04811 1.05772 1.06788 1.07100 1.08008 1.08830 1.09334 1.10002 1.10431 1.10954 1.11812 1.12035 1.13513 1.13770 1.14282 1.14974 1.15044 1.16804 1.17108 1.18251 1.18444 1.19570 1.20050 1.21013 1.22214 1.23751 1.24563 1.25064 1.29003 1.33481 1.35085 1.35676 1.36943 1.37736 1.38173 1.40473 1.41277 1.42059 1.44160 1.44812 1.46944 1.47331 1.47907 1.48324 1.48437 1.49826 1.51010 1.51320 1.52294 1.53045 1.54350 1.55116 1.55993 1.57007 1.57679 1.58288 1.59084 1.60234 1.61167 1.61311 1.62902 1.64279 1.65120 1.66125 1.67135 1.68196 1.70206 1.70905 1.74313 1.75499 1.76487 1.77498 1.79641 1.80777 1.82868 1.84393 1.86192 1.87152 1.88040 1.89190 1.91128 1.92852 1.93293 1.95022 2.11928 2.15580 2.16422 2.21752 2.23044 2.25321 2.27356 2.28436 2.28733 2.31838 2.33344 2.34291 2.36190 2.37096 2.39517 2.40523 2.43826 2.45309 2.46676 2.47772 2.48139 2.51903 2.53496 2.68811 2.70274 2.72244 2.73798 2.76613 2.77631 2.78210 2.78880 2.79354 2.83683 2.85480 2.85701 2.87304 2.88570 2.88930 2.90938 2.93501 3.17153 3.19129 3.20153 3.22305 3.22313 3.23198 3.23802 3.24139 3.25110 3.25379 3.26156 3.26202 3.26551 3.27294 3.27806 3.29224 3.30549 3.32851 3.33161 3.44112 3.45310 3.45833 3.46594 3.46857 3.47045 3.48110 3.49776 3.62029 3.77514 3.79068 3.81548 3.81989 3.83304 3.84393 3.86545 3.88170 3.88481 3.90690 3.92434 3.93357 3.94694 3.96143 3.97299 3.98746 4.00045 4.01638 4.02402 4.02949 4.03341 4.03499 4.04095 4.04863 4.06792 4.08442 4.19630 4.30623 4.32264 4.45214 4.75366 4.76490 5.12268 5.13160 5.14043 5.14589 5.15419 5.15987 5.17677 5.20510 5.24379 5.40604 5.46057 5.46176 5.49931 5.52344 5.53026 5.55180 5.57436 5.59606 5.67415 5.73742 5.75662 5.76545 5.77032 5.79183 5.80105 5.82283 5.82895 6.42758 6.49077 6.51624 6.58498 6.61594 6.63383 6.68630 6.72101 6.74747 14.64949 50.00518 50.01498 50.02284 50.02899 50.03465 50.04192 50.04408 50.06018 50.07285 66.94220 66.95247 66.96533 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 0.972752 -0.447441 -0.468998 -0.481244 -0.733982 0.263006 0.277118 0.363783 0.379311 -0.662921 0.371065 -0.706094 0.348431 0.277301 0.353304 -0.728690 0.351042 -0.613648 0.337738 -0.672378 0.281452 -0.684288 0.286634 0.395684 -0.687465 0.370845 0.292374 -0.738981 0.404114 0.300176 -1.00000 -2.1133 3.3800 -0.2089 3.9917 -138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484 -24.9872 14.7161 10.2710 -2.0498 0.0297 2.0484 4.6104 54.1877 -5.7284 -33.1685 9.6929 -0.8262 -1.3643 26.3435 8.0476 -0.2028 -3214.5431 -1257.2937 -936.5090 -26.4201 4.0555 18.1444 25.0874 1.5081 -3.9011 -708.0505 -714.7697 -362.0624 -4.2311 -13.3389 -24.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4990263 RMSD=4.019e-09 Dipole=0.0026436,-1.0426568,-1.1743886 Quadrupole=-10.1821644,3.6214903,6.5606741,12.3179353,5.7239186,-1.3414599 PG=C01 [X(B1F3H17O9)] 0 -0.5256848447 -0.8425695211 -1.0565152339 0 -1.8376246895 -0.6333559547 -1.5346543349 0 0.178497068 0.4142799675 -1.0288224143 0 -0.6226217718 -1.2776231593 0.315891937 0 0.2183174619 -1.7637631402 -1.8617153017 0 -0.3535068065 -2.4480819935 -2.216080285 0 2.3354191567 0.7057716759 -1.6478596528 0 -0.6219242309 2.6716386411 1.5986245416 0 2.3535607652 -2.175885428 0.7739740786 0 -1.2021173882 2.8906281611 -0.1756409448 0 -2.0904824956 2.4730868367 -0.1482868685 0 2.86859762 -2.2120495976 -0.9838797059 0 3.2083595285 -1.309061692 -1.1265030902 0 -0.6780969877 2.2441014784 -0.6672154458 0 1.9790340245 -2.1777558357 -1.3843138601 0 -0.3752359668 2.2972309433 2.4692381934 0 0.4967796601 1.895862051 2.316771346 0 3.1955974219 0.6275366074 -1.2151773815 0 2.9820951745 0.8244564918 -0.2836839856 0 1.8914188256 -1.9736279484 1.6173361883 0 0.9568557665 -2.0330540831 1.3746498953 0 -2.2116760657 0.1933718772 2.2545342706 0 -1.6787358123 -0.4294469583 1.73979638 0 -1.5864616435 0.9178006422 2.4757432816 0 -3.4563925282 1.2481911517 -0.0075135495 0 -3.1896778191 0.8837411969 0.8646076318 0 -3.1422323506 0.5812960657 -0.6347047504 0 1.8049515829 0.7827191061 1.2913129615 0 1.9458826174 -0.138918789 1.6040029583 0 1.0994980799 0.6738040891 0.6347998737 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 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:-.5257,-.8426,-1.0565;-1.8376,-.6334,-1.5347;.1785,.4143,-1.0288;-.6226,-1.2776,.3159;.2183,-1.7638,-1.8617;-.3535,-2.4481,-2.2161;2.3354,.7058,-1.6479;-.6219,2.6716,1.5986;2.3536,-2.1759,.774;-1.2021,2.8906,-.1756;-2.0905,2.4731,-.1483;2.8686,-2.2121,-.9839;3.2084,-1.3091,-1.1265;-.6781,2.2441,-.6672;1.979,-2.1778,-1.3843;-.3752,2.2972,2.4692;.4968,1.8959,2.3168;3.1956,.6275,-1.2152;2.9821,.8245,-.2837;1.8914,-1.9736,1.6173;.9569,-2.0331,1.3746;-2.2117,.1934,2.2545;-1.6787,-.4294,1.7398;-1.5865,.9178,2.4757;-3.4564,1.2482,-.0075;-3.1897,.8837,.8646;-3.1422,.5813,-.6347;1.805,.7827,1.2913;1.9459,-.1389,1.604;1.0995,.6738,.6348; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 gas 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 1080.0009384388 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) -0.0338569457 0.000000 1.411940 0.000000 1.440941 2.327693 0.000000 1.442973 2.305609 2.304904 0.000000 1.431951 2.368900 2.332202 2.384425 0.000000 1.987940 2.441348 3.144157 2.802370 0.959609 0.000000 3.306503 4.384105 2.262849 4.066962 3.259825 4.183299 0.000000 4.405529 4.713635 3.555252 4.152357 5.687948 6.390271 4.811463 0.000000 3.663124 5.027444 3.832745 3.142352 3.417011 4.042614 3.764247 5.747351 0.000000 3.894902 3.830046 2.960796 4.236949 5.150130 5.778006 4.410804 1.879521 6.262122 0.000000 3.777175 3.411149 3.187836 4.054368 5.120282 5.613444 4.996071 2.290805 6.497155 0.981978 0.000000 3.660861 4.994412 3.759823 3.840725 2.827639 3.457743 3.039544 6.534790 1.832108 6.577332 6.873223 0.000000 3.763722 5.107360 3.487050 4.093643 3.112498 3.895053 2.256854 6.159819 2.256962 6.163914 6.583258 0.975278 0.000000 3.114855 3.221291 2.052501 3.656791 4.277075 4.951861 3.522698 2.306507 5.550159 0.966561 1.522023 5.704086 5.285873 0.000000 2.857235 4.120031 3.175997 3.235669 1.870675 2.491116 2.917396 6.259356 2.190543 6.104845 6.302306 0.976139 1.527199 5.208397 0.000000 4.723549 5.172821 4.011054 4.180632 5.966669 6.668634 5.179854 0.979288 5.507179 2.833944 3.134395 6.540649 6.227107 3.151490 6.357512 0.000000 4.463575 5.165256 3.672790 3.915046 5.561488 6.335581 4.529372 1.539176 4.733602 3.176150 3.619893 5.778820 5.429580 3.225800 5.699954 0.971985 0.000000 4.004289 5.198581 3.030363 4.533498 3.873051 4.801810 0.966044 5.164233 3.539057 5.053921 5.699733 2.867695 1.938669 4.233090 3.062401 5.395706 4.622438 0.000000 3.959895 5.188434 2.929785 4.215710 4.102137 5.056669 1.514348 4.465884 3.242799 4.667802 5.335481 3.118257 2.305090 3.944553 3.351238 4.584683 3.753275 0.975726 0.000000 3.777720 5.063313 3.954537 2.915232 3.866149 4.467648 4.247096 5.281642 0.982722 6.037029 6.224647 2.788915 3.115226 5.441583 3.009858 4.909552 4.172191 4.060797 3.554255 0.000000 3.086380 4.269933 3.517380 2.046068 3.330468 3.844820 4.305481 4.967579 1.527088 5.595285 5.648974 3.041292 3.442267 5.013616 2.945788 4.660897 4.066404 4.335656 3.875182 0.967386 0.000000 3.857303 3.896324 4.067205 2.906416 5.165148 5.515113 6.013926 3.016510 5.352273 3.768309 3.314414 6.487107 6.562431 3.885097 6.035355 2.800863 3.199700 6.439410 5.815159 4.683727 3.971242 0.000000 3.052795 3.284639 3.438959 1.965269 4.283701 4.634661 5.373860 3.279255 4.499142 3.862507 3.486990 5.592345 5.733506 3.734012 5.118196 3.109014 3.236175 5.797259 5.233554 3.891721 3.106643 0.967928 0.000000 4.086686 4.307257 3.956083 3.227047 5.409395 5.904452 5.694753 2.185319 5.290623 3.327102 3.091680 6.450776 6.397297 3.530211 6.098793 1.835739 2.306896 6.047746 5.338058 4.603572 4.048261 0.982153 1.537923 0.000000 3.749764 2.914239 3.866640 3.809801 5.100336 5.307363 6.044008 3.555291 6.789004 2.794212 1.840081 7.275442 7.225690 3.024230 6.570887 4.090026 4.631344 6.789156 6.458324 6.451305 5.670424 2.789054 3.004601 3.126078 0.000000 3.710488 3.144215 3.892310 3.400347 5.104561 5.351219 6.072138 3.213832 6.332221 3.010001 2.181789 7.050073 7.050375 3.241157 6.414514 3.534668 4.089393 6.720334 6.277967 5.877814 5.095251 1.834392 2.184803 2.273152 0.982118 0.000000 3.008594 1.996820 3.348204 3.272255 4.277634 4.410768 5.571951 3.963489 6.307945 3.050869 2.218480 6.637378 6.644196 2.972868 5.865292 4.498351 4.866385 6.364525 6.139196 6.077579 5.260690 3.060085 2.966762 3.494073 0.967892 1.530249 0.000000 3.685882 4.822833 2.857294 3.330100 4.352421 5.234389 2.987650 3.090661 3.053187 3.954453 4.483770 3.908514 3.491552 3.483820 3.994208 2.904216 2.000491 2.870622 1.966729 2.776908 2.941902 4.172340 3.715718 3.594830 5.439242 5.013841 5.312697 0.000000 3.698936 4.940705 3.218921 3.090808 4.199500 5.021201 3.382285 3.806953 2.237048 4.717541 5.117161 3.441862 3.227808 4.209808 3.617733 3.474342 2.597743 3.177581 2.359066 1.835566 2.149075 4.221244 3.638778 3.788673 5.805656 5.288338 5.605304 0.983389 0.000000 2.793055 3.878387 1.919176 2.622111 3.598722 4.470449 2.595969 2.807774 3.116532 3.296749 3.745213 3.752065 3.388398 2.705720 3.603026 2.859286 2.164653 2.796102 2.100114 2.932816 2.809770 3.717288 3.186968 3.265423 4.636661 4.300455 4.428598 0.969813 1.521920 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:-.2702,1.4851,-.0488;.7932,2.3936,-.2418;-.206,.4545,-1.0539;-.059,.8242,1.2164;-1.5557,2.1117,-.1206;-1.5225,3.0028,.234;-1.9926,-.4074,-2.1429;2.27,-2.0643,-.6477;-2.8466,-.5944,1.5184;2.4037,-.6636,-1.8938;2.9305,-.0019,-1.3948;-3.7395,.3493,.2266;-3.5983,-.1931,-.5715;1.5188,-.2748,-1.8941;-3.0925,1.0721,.1182;2.1004,-2.5954,.1574;1.1401,-2.7454,.1451;-2.6294,-1.1142,-1.9755;-2.1151,-1.7363,-1.4272;-2.1475,-1.0284,2.0557;-1.4705,-.3415,2.1303;2.4912,-.4099,1.8649;1.6051,-.0221,1.8304;2.4003,-1.2589,1.3796;3.4704,1.2457,-.1547;3.2898,.698,.6402;2.7132,1.8476,-.189;-.7635,-2.1676,-.0651;-1.2663,-1.9842,.7599;-.4063,-1.2943,-.2892; 0.6047683 0.3782426 0.3306443 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= 2.03D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49902632607 -1012.49902633 1 1.009394757798e+03 -4.576506465510e+03 1.474645599893e+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. PT5674.800S Tue Aug 1 19:52:24 2023 -24.55463 -24.54530 -24.54376 -19.02403 -19.02166 -19.02084 -19.01208 -19.00739 -19.00677 -19.00420 -19.00257 -19.00093 -6.75852 -1.10122 -1.06078 -1.05428 -0.92195 -0.91268 -0.91001 -0.90601 -0.90214 -0.89362 -0.89136 -0.88905 -0.87944 -0.48267 -0.43767 -0.43270 -0.42774 -0.42090 -0.41774 -0.41523 -0.41478 -0.41317 -0.40696 -0.39615 -0.39509 -0.33950 -0.33255 -0.32501 -0.30825 -0.30484 -0.30263 -0.30018 -0.29543 -0.28938 -0.28211 -0.27856 -0.27763 -0.27341 -0.26912 -0.25260 -0.22281 -0.22054 -0.21550 -0.21084 -0.20897 -0.20203 -0.20050 -0.19831 -0.19127 0.08277 0.10776 0.12143 0.12314 0.16777 0.17533 0.18096 0.18613 0.18748 0.21292 0.22133 0.22428 0.22961 0.23034 0.23791 0.24095 0.24524 0.24969 0.26056 0.27157 0.27309 0.27636 0.27951 0.28408 0.29120 0.29226 0.29982 0.30752 0.31280 0.31379 0.31865 0.32427 0.32936 0.33341 0.33557 0.34424 0.34649 0.34771 0.35190 0.35900 0.36199 0.36533 0.36753 0.37245 0.37507 0.38067 0.38429 0.38623 0.39405 0.39899 0.40775 0.41034 0.41902 0.42632 0.43429 0.44133 0.46799 0.47936 0.48517 0.49794 0.52469 0.53251 0.54059 0.56000 0.57859 0.58104 0.58716 0.59411 0.60701 0.61438 0.62277 0.62640 0.63449 0.63974 0.64500 0.65015 0.66027 0.66303 0.67777 0.68326 0.68489 0.69587 0.70158 0.71192 0.72535 0.73678 0.74139 0.75105 0.75376 0.76886 0.78414 0.81068 0.82143 0.88919 1.04811 1.05772 1.06788 1.07100 1.08008 1.08830 1.09334 1.10002 1.10431 1.10954 1.11812 1.12035 1.13513 1.13770 1.14282 1.14974 1.15044 1.16804 1.17108 1.18251 1.18444 1.19570 1.20050 1.21013 1.22214 1.23751 1.24563 1.25064 1.29003 1.33481 1.35085 1.35676 1.36943 1.37736 1.38173 1.40473 1.41277 1.42059 1.44160 1.44812 1.46944 1.47331 1.47907 1.48324 1.48437 1.49826 1.51010 1.51320 1.52294 1.53045 1.54350 1.55116 1.55993 1.57007 1.57679 1.58288 1.59084 1.60234 1.61167 1.61311 1.62902 1.64279 1.65120 1.66125 1.67135 1.68196 1.70206 1.70905 1.74313 1.75499 1.76487 1.77498 1.79641 1.80777 1.82868 1.84393 1.86192 1.87152 1.88040 1.89190 1.91128 1.92852 1.93293 1.95022 2.11928 2.15580 2.16422 2.21752 2.23044 2.25321 2.27356 2.28436 2.28733 2.31838 2.33344 2.34291 2.36190 2.37096 2.39517 2.40523 2.43826 2.45309 2.46676 2.47772 2.48139 2.51903 2.53496 2.68811 2.70274 2.72244 2.73798 2.76613 2.77631 2.78210 2.78880 2.79354 2.83683 2.85480 2.85701 2.87304 2.88570 2.88930 2.90938 2.93501 3.17153 3.19129 3.20153 3.22305 3.22313 3.23198 3.23802 3.24139 3.25110 3.25379 3.26156 3.26202 3.26551 3.27294 3.27806 3.29224 3.30549 3.32851 3.33161 3.44112 3.45310 3.45833 3.46594 3.46857 3.47045 3.48110 3.49776 3.62029 3.77514 3.79068 3.81548 3.81989 3.83304 3.84393 3.86545 3.88170 3.88481 3.90690 3.92434 3.93357 3.94694 3.96143 3.97299 3.98746 4.00045 4.01638 4.02402 4.02949 4.03341 4.03499 4.04095 4.04863 4.06792 4.08442 4.19630 4.30623 4.32264 4.45214 4.75366 4.76490 5.12268 5.13160 5.14043 5.14589 5.15419 5.15987 5.17677 5.20510 5.24379 5.40604 5.46057 5.46176 5.49931 5.52344 5.53026 5.55180 5.57436 5.59606 5.67415 5.73742 5.75662 5.76545 5.77032 5.79183 5.80105 5.82283 5.82895 6.42758 6.49077 6.51624 6.58498 6.61594 6.63383 6.68630 6.72101 6.74747 14.64949 50.00518 50.01498 50.02284 50.02899 50.03465 50.04192 50.04408 50.06018 50.07285 66.94220 66.95247 66.96533 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 0.972752 -0.447441 -0.468998 -0.481244 -0.733982 0.263006 0.277118 0.363783 0.379311 -0.662921 0.371065 -0.706094 0.348431 0.277301 0.353304 -0.728690 0.351042 -0.613648 0.337738 -0.672378 0.281452 -0.684288 0.286634 0.395684 -0.687465 0.370845 0.292374 -0.738981 0.404114 0.300176 -1.00000 -2.1133 3.3800 -0.2089 3.9917 -138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484 -24.9872 14.7161 10.2710 -2.0498 0.0297 2.0484 4.6104 54.1877 -5.7284 -33.1685 9.6929 -0.8262 -1.3643 26.3435 8.0476 -0.2028 -3214.5431 -1257.2937 -936.5090 -26.4201 4.0555 18.1444 25.0874 1.5081 -3.9011 -708.0505 -714.7697 -362.0624 -4.2311 -13.3389 -24.2496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4990263 RMSD=4.018e-09 Dipole=0.0026436,-1.0426568,-1.1743886 Quadrupole=-10.1821644,3.6214903,6.5606741,12.3179353,5.7239186,-1.3414599 PG=C01 [X(B1F3H17O9)] 0 -0.5256848447 -0.8425695211 -1.0565152339 0 -1.8376246895 -0.6333559547 -1.5346543349 0 0.178497068 0.4142799675 -1.0288224143 0 -0.6226217718 -1.2776231593 0.315891937 0 0.2183174619 -1.7637631402 -1.8617153017 0 -0.3535068065 -2.4480819935 -2.216080285 0 2.3354191567 0.7057716759 -1.6478596528 0 -0.6219242309 2.6716386411 1.5986245416 0 2.3535607652 -2.175885428 0.7739740786 0 -1.2021173882 2.8906281611 -0.1756409448 0 -2.0904824956 2.4730868367 -0.1482868685 0 2.86859762 -2.2120495976 -0.9838797059 0 3.2083595285 -1.309061692 -1.1265030902 0 -0.6780969877 2.2441014784 -0.6672154458 0 1.9790340245 -2.1777558357 -1.3843138601 0 -0.3752359668 2.2972309433 2.4692381934 0 0.4967796601 1.895862051 2.316771346 0 3.1955974219 0.6275366074 -1.2151773815 0 2.9820951745 0.8244564918 -0.2836839856 0 1.8914188256 -1.9736279484 1.6173361883 0 0.9568557665 -2.0330540831 1.3746498953 0 -2.2116760657 0.1933718772 2.2545342706 0 -1.6787358123 -0.4294469583 1.73979638 0 -1.5864616435 0.9178006422 2.4757432816 0 -3.4563925282 1.2481911517 -0.0075135495 0 -3.1896778191 0.8837411969 0.8646076318 0 -3.1422323506 0.5812960657 -0.6347047504 0 1.8049515829 0.7827191061 1.2913129615 0 1.9458826174 -0.138918789 1.6040029583 0 1.0994980799 0.6738040891 0.6347998737 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 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:-.5257,-.8426,-1.0565;-1.8376,-.6334,-1.5347;.1785,.4143,-1.0288;-.6226,-1.2776,.3159;.2183,-1.7638,-1.8617;-.3535,-2.4481,-2.2161;2.3354,.7058,-1.6479;-.6219,2.6716,1.5986;2.3536,-2.1759,.774;-1.2021,2.8906,-.1756;-2.0905,2.4731,-.1483;2.8686,-2.2121,-.9839;3.2084,-1.3091,-1.1265;-.6781,2.2441,-.6672;1.979,-2.1778,-1.3843;-.3752,2.2972,2.4692;.4968,1.8959,2.3168;3.1956,.6275,-1.2152;2.9821,.8245,-.2837;1.8914,-1.9736,1.6173;.9569,-2.0331,1.3746;-2.2117,.1934,2.2545;-1.6787,-.4294,1.7398;-1.5865,.9178,2.4757;-3.4564,1.2482,-.0075;-3.1897,.8837,.8646;-3.1422,.5813,-.6347;1.805,.7827,1.2913;1.9459,-.1389,1.604;1.0995,.6738,.6348; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF20 gas 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 1080.0009384388 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) -0.0338569457 0.000000 1.411940 0.000000 1.440941 2.327693 0.000000 1.442973 2.305609 2.304904 0.000000 1.431951 2.368900 2.332202 2.384425 0.000000 1.987940 2.441348 3.144157 2.802370 0.959609 0.000000 3.306503 4.384105 2.262849 4.066962 3.259825 4.183299 0.000000 4.405529 4.713635 3.555252 4.152357 5.687948 6.390271 4.811463 0.000000 3.663124 5.027444 3.832745 3.142352 3.417011 4.042614 3.764247 5.747351 0.000000 3.894902 3.830046 2.960796 4.236949 5.150130 5.778006 4.410804 1.879521 6.262122 0.000000 3.777175 3.411149 3.187836 4.054368 5.120282 5.613444 4.996071 2.290805 6.497155 0.981978 0.000000 3.660861 4.994412 3.759823 3.840725 2.827639 3.457743 3.039544 6.534790 1.832108 6.577332 6.873223 0.000000 3.763722 5.107360 3.487050 4.093643 3.112498 3.895053 2.256854 6.159819 2.256962 6.163914 6.583258 0.975278 0.000000 3.114855 3.221291 2.052501 3.656791 4.277075 4.951861 3.522698 2.306507 5.550159 0.966561 1.522023 5.704086 5.285873 0.000000 2.857235 4.120031 3.175997 3.235669 1.870675 2.491116 2.917396 6.259356 2.190543 6.104845 6.302306 0.976139 1.527199 5.208397 0.000000 4.723549 5.172821 4.011054 4.180632 5.966669 6.668634 5.179854 0.979288 5.507179 2.833944 3.134395 6.540649 6.227107 3.151490 6.357512 0.000000 4.463575 5.165256 3.672790 3.915046 5.561488 6.335581 4.529372 1.539176 4.733602 3.176150 3.619893 5.778820 5.429580 3.225800 5.699954 0.971985 0.000000 4.004289 5.198581 3.030363 4.533498 3.873051 4.801810 0.966044 5.164233 3.539057 5.053921 5.699733 2.867695 1.938669 4.233090 3.062401 5.395706 4.622438 0.000000 3.959895 5.188434 2.929785 4.215710 4.102137 5.056669 1.514348 4.465884 3.242799 4.667802 5.335481 3.118257 2.305090 3.944553 3.351238 4.584683 3.753275 0.975726 0.000000 3.777720 5.063313 3.954537 2.915232 3.866149 4.467648 4.247096 5.281642 0.982722 6.037029 6.224647 2.788915 3.115226 5.441583 3.009858 4.909552 4.172191 4.060797 3.554255 0.000000 3.086380 4.269933 3.517380 2.046068 3.330468 3.844820 4.305481 4.967579 1.527088 5.595285 5.648974 3.041292 3.442267 5.013616 2.945788 4.660897 4.066404 4.335656 3.875182 0.967386 0.000000 3.857303 3.896324 4.067205 2.906416 5.165148 5.515113 6.013926 3.016510 5.352273 3.768309 3.314414 6.487107 6.562431 3.885097 6.035355 2.800863 3.199700 6.439410 5.815159 4.683727 3.971242 0.000000 3.052795 3.284639 3.438959 1.965269 4.283701 4.634661 5.373860 3.279255 4.499142 3.862507 3.486990 5.592345 5.733506 3.734012 5.118196 3.109014 3.236175 5.797259 5.233554 3.891721 3.106643 0.967928 0.000000 4.086686 4.307257 3.956083 3.227047 5.409395 5.904452 5.694753 2.185319 5.290623 3.327102 3.091680 6.450776 6.397297 3.530211 6.098793 1.835739 2.306896 6.047746 5.338058 4.603572 4.048261 0.982153 1.537923 0.000000 3.749764 2.914239 3.866640 3.809801 5.100336 5.307363 6.044008 3.555291 6.789004 2.794212 1.840081 7.275442 7.225690 3.024230 6.570887 4.090026 4.631344 6.789156 6.458324 6.451305 5.670424 2.789054 3.004601 3.126078 0.000000 3.710488 3.144215 3.892310 3.400347 5.104561 5.351219 6.072138 3.213832 6.332221 3.010001 2.181789 7.050073 7.050375 3.241157 6.414514 3.534668 4.089393 6.720334 6.277967 5.877814 5.095251 1.834392 2.184803 2.273152 0.982118 0.000000 3.008594 1.996820 3.348204 3.272255 4.277634 4.410768 5.571951 3.963489 6.307945 3.050869 2.218480 6.637378 6.644196 2.972868 5.865292 4.498351 4.866385 6.364525 6.139196 6.077579 5.260690 3.060085 2.966762 3.494073 0.967892 1.530249 0.000000 3.685882 4.822833 2.857294 3.330100 4.352421 5.234389 2.987650 3.090661 3.053187 3.954453 4.483770 3.908514 3.491552 3.483820 3.994208 2.904216 2.000491 2.870622 1.966729 2.776908 2.941902 4.172340 3.715718 3.594830 5.439242 5.013841 5.312697 0.000000 3.698936 4.940705 3.218921 3.090808 4.199500 5.021201 3.382285 3.806953 2.237048 4.717541 5.117161 3.441862 3.227808 4.209808 3.617733 3.474342 2.597743 3.177581 2.359066 1.835566 2.149075 4.221244 3.638778 3.788673 5.805656 5.288338 5.605304 0.983389 0.000000 2.793055 3.878387 1.919176 2.622111 3.598722 4.470449 2.595969 2.807774 3.116532 3.296749 3.745213 3.752065 3.388398 2.705720 3.603026 2.859286 2.164653 2.796102 2.100114 2.932816 2.809770 3.717288 3.186968 3.265423 4.636661 4.300455 4.428598 0.969813 1.521920 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:-.2702,1.4851,-.0488;.7932,2.3936,-.2418;-.206,.4545,-1.0539;-.059,.8242,1.2164;-1.5557,2.1117,-.1206;-1.5225,3.0028,.234;-1.9926,-.4074,-2.1429;2.27,-2.0643,-.6477;-2.8466,-.5944,1.5184;2.4037,-.6636,-1.8938;2.9305,-.0019,-1.3948;-3.7395,.3493,.2266;-3.5983,-.1931,-.5715;1.5188,-.2748,-1.8941;-3.0925,1.0721,.1182;2.1004,-2.5954,.1574;1.1401,-2.7454,.1451;-2.6294,-1.1142,-1.9755;-2.1151,-1.7363,-1.4272;-2.1475,-1.0284,2.0557;-1.4705,-.3415,2.1303;2.4912,-.4099,1.8649;1.6051,-.0221,1.8304;2.4003,-1.2589,1.3796;3.4704,1.2457,-.1547;3.2898,.698,.6402;2.7132,1.8476,-.189;-.7635,-2.1676,-.0651;-1.2663,-1.9842,.7599;-.4063,-1.2943,-.2892; 0.6047683 0.3782426 0.3306443 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= 4.51D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50553322410 -1012.54935172549 -0.043818501389 -1012.54963211473 -0.000280389237 -1012.55010154873 -0.000469434000 -1012.55012904864 -0.000027499912 -1012.55013024876 -0.000001200119 -1012.55013032393 -0.000000075164 -1012.55013033705 -0.000000013126 -1012.55013033735 -0.000000000295 -1012.55013034 9 1.009229934453e+03 -4.576947461903e+03 1.475200315619e+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. PT5042.100S Tue Aug 1 20:02:55 2023 -24.54837 -24.53895 -24.53833 -19.02165 -19.01756 -19.01547 -19.00937 -19.00480 -19.00426 -19.00200 -19.00007 -18.99904 -6.74459 -1.09343 -1.05379 -1.04727 -0.91707 -0.90683 -0.90514 -0.90179 -0.89726 -0.88949 -0.88750 -0.88467 -0.87556 -0.47525 -0.43150 -0.42704 -0.42345 -0.41614 -0.41368 -0.41092 -0.41024 -0.40847 -0.40330 -0.39020 -0.38906 -0.33446 -0.32786 -0.32009 -0.30584 -0.30157 -0.29963 -0.29705 -0.29311 -0.28589 -0.28012 -0.27683 -0.27439 -0.26992 -0.26706 -0.24866 -0.22003 -0.21662 -0.21310 -0.20836 -0.20677 -0.20026 -0.19850 -0.19658 -0.18976 0.08422 0.10884 0.12233 0.12384 0.16767 0.17532 0.18090 0.18574 0.18692 0.21136 0.22099 0.22284 0.22868 0.22986 0.23590 0.23943 0.24398 0.24784 0.26094 0.26860 0.27130 0.27332 0.27709 0.28277 0.28562 0.29023 0.29843 0.30503 0.31062 0.31191 0.31516 0.32136 0.32563 0.33207 0.33314 0.33962 0.34234 0.34400 0.34664 0.35605 0.35875 0.36169 0.36644 0.36893 0.37447 0.37530 0.37865 0.38369 0.38538 0.39076 0.39810 0.40231 0.40510 0.41476 0.42371 0.43007 0.45200 0.46805 0.47650 0.47978 0.49391 0.50234 0.51067 0.52822 0.53836 0.54374 0.55901 0.56386 0.57294 0.58678 0.59332 0.59499 0.60093 0.60504 0.61600 0.61999 0.62127 0.62661 0.62916 0.63870 0.64867 0.65807 0.66205 0.67005 0.67177 0.67646 0.69103 0.69695 0.70799 0.71248 0.72281 0.72806 0.73219 0.74695 0.75127 0.76034 0.76352 0.77217 0.77362 0.79179 0.79850 0.80204 0.82351 0.83150 0.83441 0.84677 0.85052 0.85912 0.86585 0.88378 0.88717 0.90212 0.91917 0.92190 0.93710 0.95984 0.96604 0.98060 0.98480 0.98904 1.00450 1.01175 1.01415 1.01983 1.02189 1.02842 1.03524 1.04151 1.04636 1.04852 1.05470 1.06082 1.06647 1.08038 1.08551 1.09120 1.09606 1.09780 1.10920 1.11898 1.12223 1.12879 1.13027 1.13753 1.14163 1.14513 1.15159 1.15305 1.15795 1.16893 1.17220 1.17897 1.18296 1.18719 1.19174 1.19894 1.21128 1.21798 1.22819 1.23582 1.24644 1.24898 1.25697 1.26437 1.27104 1.28393 1.29015 1.29420 1.31011 1.31645 1.32222 1.33254 1.33767 1.34277 1.35303 1.36271 1.36601 1.37678 1.38394 1.39197 1.40715 1.41518 1.42171 1.43267 1.43876 1.44670 1.45202 1.46690 1.47620 1.47955 1.48432 1.49463 1.50674 1.51360 1.51969 1.53417 1.54291 1.54716 1.56104 1.56962 1.57565 1.57923 1.58100 1.58760 1.60944 1.61421 1.62401 1.63435 1.63874 1.64920 1.67536 1.67998 1.68648 1.69983 1.70819 1.72646 1.73126 1.74770 1.77435 1.78478 1.80327 1.80833 1.81463 1.83613 1.84272 1.85007 1.85952 1.86797 1.88270 1.91483 1.91814 1.95169 1.96089 1.98326 2.02936 2.04681 2.06116 2.08566 2.09099 2.10381 2.12112 2.12669 2.13787 2.15050 2.15420 2.17517 2.18904 2.21106 2.21562 2.24459 2.25269 2.27724 2.28818 2.31158 2.31866 2.32918 2.33506 2.35064 2.35601 2.36620 2.38560 2.41445 2.46623 2.58991 2.62022 2.69800 2.77935 2.79082 2.80520 2.81429 2.83313 2.84227 2.84889 2.85455 2.86833 2.87310 2.88815 2.93380 2.95206 2.97793 2.98894 2.99895 3.00316 3.02982 3.06002 3.07056 3.08315 3.14810 3.22689 3.26530 3.26753 3.28334 3.29681 3.30187 3.31363 3.33562 3.34557 3.36352 3.38091 3.39052 3.39882 3.41823 3.42820 3.43676 3.45515 3.45955 3.47913 3.49672 3.51747 3.53419 3.54110 3.54884 3.55037 3.55861 3.56935 3.57482 3.57610 3.58716 3.59450 3.59831 3.60778 3.61106 3.64686 3.64916 3.65514 3.66155 3.67291 3.67540 3.68914 3.70075 3.72070 3.74329 3.84064 3.85204 3.98516 3.99033 3.99847 4.00995 4.01824 4.03885 4.05631 4.07169 4.09074 4.16794 4.19446 4.21126 4.22628 4.24066 4.25745 4.26305 4.27487 4.29058 4.30444 4.30835 4.32692 4.33200 4.34512 4.34909 4.36973 4.37823 4.38938 4.43192 4.43738 4.44902 4.45248 4.46817 4.47514 4.49023 4.50527 4.72862 4.75929 4.76408 4.78976 4.79835 4.79925 4.81455 4.82200 4.84508 4.85272 4.85940 4.87702 4.88744 4.89297 4.90491 4.92167 4.93730 4.94697 4.96881 4.98078 4.99079 4.99700 5.00210 5.02270 5.04423 5.04688 5.07194 5.09526 5.11043 5.11765 5.12668 5.13027 5.13305 5.13459 5.13702 5.13789 5.14698 5.14911 5.15536 5.20645 5.22153 5.24182 5.27253 5.29096 5.30635 5.31227 5.31897 5.32793 5.32978 5.34071 5.35748 5.36239 5.37387 5.38053 5.39125 5.39263 5.39985 5.41046 5.41064 5.42618 5.43090 5.43418 5.43935 5.44155 5.44526 5.45192 5.46258 5.47128 5.48298 5.49079 5.52964 5.53897 5.54286 5.55656 5.56089 5.57038 5.57387 5.59764 5.62761 5.63689 5.67014 5.69942 5.70719 5.71015 5.71654 5.72027 5.72675 5.72897 5.73281 5.73889 5.75704 5.76149 5.77208 5.77612 5.79620 5.79748 5.80583 5.83161 5.85924 5.89323 5.90841 5.91833 5.92746 5.94159 5.95667 5.98170 6.01237 6.02414 6.10547 6.24497 6.53282 6.61215 6.63651 6.67203 6.71224 6.73668 6.75757 6.76115 6.76889 6.77255 6.80530 6.81912 6.83118 6.84653 6.89354 6.96065 6.96909 7.02774 7.04198 7.07367 7.07965 7.10441 7.11310 7.12325 7.12963 7.13294 7.14342 7.15497 7.18045 7.19362 7.19707 7.20654 7.20924 7.21640 7.22335 7.23264 7.24288 7.27385 7.32312 7.41548 7.48254 7.49912 7.56249 7.56702 7.78452 8.14552 8.19088 14.47145 14.47372 14.47785 14.48529 14.49163 14.49345 14.49555 14.49776 14.50175 14.50471 14.50627 14.51324 14.51394 14.52158 14.53290 14.53414 14.54392 14.55509 14.55849 14.56914 14.57164 14.57433 14.58296 14.58674 14.60269 14.60868 14.66543 14.76019 14.78260 14.79276 14.80161 14.80648 14.80945 14.81108 14.81652 14.85044 15.08510 15.19826 15.20316 15.20447 15.20787 15.20914 15.21059 15.21496 15.21856 16.12612 19.45909 19.46554 19.47465 19.48986 19.50846 19.51717 19.52121 19.58069 19.60991 19.62698 19.64834 19.67945 19.69897 19.73530 19.75037 50.12860 50.14638 50.15170 50.15915 50.16788 50.16954 50.17583 50.18733 50.29216 67.08689 67.18020 67.19337 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 1.157582 -0.471204 -0.343272 -0.525849 -0.913491 0.221451 0.256097 0.346478 0.370499 -0.650323 0.354764 -0.696756 0.316050 0.279355 0.381472 -0.688807 0.322264 -0.584227 0.317330 -0.665720 0.280527 -0.694522 0.306361 0.383363 -0.663733 0.353687 0.290260 -0.791150 0.375330 0.376184 -1.00000 -1.9781 3.0405 -0.1978 3.6327 -135.4286 -97.8930 -101.9626 -1.8244 0.0678 1.8396 -23.6672 13.8684 9.7988 -1.8244 0.0678 1.8396 6.1603 50.3704 -5.3910 -31.9097 7.5522 -0.7476 -1.1319 24.7395 8.1825 -0.3824 -3149.1424 -1248.9451 -927.0273 -22.1388 3.0600 17.2267 22.5168 2.9599 -4.0259 -699.3054 -701.2153 -359.3163 -4.2944 -13.2330 -22.4749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5501303 RMSD=9.711e-09 Dipole=0.0281563,-0.9506108,-1.0668822 Quadrupole=-9.5873663,3.322982,6.2643843,11.6525559,5.4299978,-1.3592697 PG=C01 [X(B1F3H17O9)] 0 -0.5256848447 -0.8425695211 -1.0565152339 0 -1.8376246895 -0.6333559547 -1.5346543349 0 0.178497068 0.4142799675 -1.0288224143 0 -0.6226217718 -1.2776231593 0.315891937 0 0.2183174619 -1.7637631402 -1.8617153017 0 -0.3535068065 -2.4480819935 -2.216080285 0 2.3354191567 0.7057716759 -1.6478596528 0 -0.6219242309 2.6716386411 1.5986245416 0 2.3535607652 -2.175885428 0.7739740786 0 -1.2021173882 2.8906281611 -0.1756409448 0 -2.0904824956 2.4730868367 -0.1482868685 0 2.86859762 -2.2120495976 -0.9838797059 0 3.2083595285 -1.309061692 -1.1265030902 0 -0.6780969877 2.2441014784 -0.6672154458 0 1.9790340245 -2.1777558357 -1.3843138601 0 -0.3752359668 2.2972309433 2.4692381934 0 0.4967796601 1.895862051 2.316771346 0 3.1955974219 0.6275366074 -1.2151773815 0 2.9820951745 0.8244564918 -0.2836839856 0 1.8914188256 -1.9736279484 1.6173361883 0 0.9568557665 -2.0330540831 1.3746498953 0 -2.2116760657 0.1933718772 2.2545342706 0 -1.6787358123 -0.4294469583 1.73979638 0 -1.5864616435 0.9178006422 2.4757432816 0 -3.4563925282 1.2481911517 -0.0075135495 0 -3.1896778191 0.8837411969 0.8646076318 0 -3.1422323506 0.5812960657 -0.6347047504 0 1.8049515829 0.7827191061 1.2913129615 0 1.9458826174 -0.138918789 1.6040029583 0 1.0994980799 0.6738040891 0.6347998737