Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF58 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:-.9633,-1.1126,-.2244;-1.4541,-.4553,.9291;-.8338,-2.4791,.0757;-1.9048,-.926,-1.2563;.299,-.5385,-.6625;1.0791,-.8794,-.187;.6215,2.5245,-1.0544;1.7519,1.9257,1.1776;3.038,-2.0057,.4813;-2.3159,2.1905,-1.1831;-1.6209,2.3121,-.5233;.2749,-.096,-3.3702;-.6379,-.3649,-3.4936;-2.4173,1.234,-1.2194;.426,-.3178,-2.4295;2.2672,1.5208,1.9019;2.6199,.7087,1.5191;.5263,2.1556,-.1588;.4042,1.1971,-.3191;2.5045,-1.3052,.8581;1.979,-1.7175,1.5965;.8959,-2.2393,2.7209;.6246,-1.3525,3.0661;.1616,-2.5125,2.1601;.0335,2.7051,-2.9206;-.8721,2.6738,-2.5801;.2004,1.7877,-3.2019;.1987,.303,3.2922;.9456,.8095,2.907;-.4858,.3404,2.6146; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229286/Gau-31839.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229286/" 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/ CONF58 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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 16 16 18 20 21 22 22 23 25 25 28 28 2 3 4 5 14 6 15 19 20 18 25 16 18 20 11 14 26 18 26 13 15 27 17 29 19 21 22 23 24 28 26 27 29 30 1.4155 1.405 1.4093 1.4543 2.2203 0.9751 1.7853 1.7724 1.818 0.9733 1.965 0.9767 1.8279 0.9577 0.966 0.9626 2.0664 2.1836 2.2186 0.9595 0.9783 1.8927 0.9646 1.8063 0.9794 0.9957 1.6461 0.9895 0.9636 1.7243 0.968 0.9739 0.9813 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 18 16 11 14 10 18 13 13 15 4 8 8 17 7 7 7 8 8 11 6 6 9 21 21 23 7 7 26 10 11 23 23 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 10 10 11 11 12 12 12 14 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 25 25 25 26 26 28 28 28 3 4 5 4 5 5 14 6 15 19 15 19 19 25 18 14 26 18 26 15 27 27 10 17 29 29 8 11 19 11 19 19 9 21 21 23 24 24 26 27 27 25 25 29 30 30 108.0353 107.6712 111.2933 110.2891 111.6083 107.8783 105.716 114.1727 114.1239 112.3158 117.9655 101.5633 93.8107 151.5857 161.4425 103.0961 106.2923 144.3411 80.4768 101.9495 104.6443 98.4049 160.5722 104.3392 100.9478 99.0237 130.9096 85.1458 103.444 142.229 94.6004 85.4246 112.4504 96.2848 106.4364 97.7411 101.1713 104.3726 86.7288 97.844 103.3835 154.0301 130.3236 104.8418 96.9258 104.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 20 22 12 16 5 5 5 20 22 12 16 6 15 19 21 23 27 29 6 15 19 21 23 27 29 20 12 18 22 28 25 28 20 12 18 22 28 25 28 8 7 10 1 1 2 1 8 7 10 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5908 182.9423 171.0279 169.1971 166.163 168.6143 177.1002 193.7961 182.9399 184.2052 187.4747 182.771 176.5774 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 D71 D72 D73 D74 D75 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 1 6 6 6 15 15 15 1 1 15 15 19 19 25 25 25 18 18 18 18 16 16 16 14 11 26 14 10 10 10 26 26 26 18 13 13 15 15 8 8 17 17 6 6 9 9 21 21 24 24 7 7 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 14 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 25 25 16 16 18 18 18 11 14 14 26 18 18 18 18 18 18 26 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 28 26 26 26 26 14 14 14 6 15 19 6 15 19 6 15 19 10 13 27 13 27 13 27 7 8 11 7 8 11 7 8 11 9 21 9 21 9 21 8 11 19 26 27 17 29 7 11 19 18 4 4 25 7 8 19 7 8 19 25 7 26 7 26 23 30 23 30 23 24 23 24 29 30 29 30 10 11 10 11 46.8214 164.4805 -73.3927 82.8171 -137.3469 -32.127 -37.9655 101.8704 -152.9096 -159.2752 -19.4392 85.7807 46.1581 4.0128 109.1515 144.1131 -110.7481 -110.752 -5.6133 -118.4908 108.2191 -33.9782 118.862 -14.4281 -156.6254 -0.3752 -133.6653 84.1374 99.536 -11.72 -43.6108 -154.8668 -142.2027 106.5413 156.8312 -35.7157 48.3946 37.4418 -65.6294 55.673 -46.7035 -133.995 66.7003 -21.7631 75.1558 -40.6099 48.9737 -71.2878 40.4992 -155.0484 -63.4389 11.7991 176.2515 -92.139 -0.233 112.5114 25.5985 9.1309 -77.782 114.5245 15.7658 8.928 -89.8308 -76.9121 28.6075 168.6704 -85.8099 -16.9275 88.4854 -118.5032 -13.0903 -22.7311 -5.573 74.5604 91.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1073.2655320017 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.18D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00184 0.00357 0.00362 0.00599 0.00676 0.00715 0.00783 0.00903 0.00936 0.01157 0.01331 0.01541 0.01616 0.01795 0.02013 0.02717 0.02906 0.03021 0.03099 0.03340 0.03620 0.03686 0.03793 0.03988 0.04131 0.04669 0.04778 0.05084 0.05344 0.05460 0.05701 0.05875 0.05909 0.06006 0.06077 0.06445 0.06502 0.06678 0.06856 0.07105 0.07439 0.07511 0.07997 0.08238 0.08464 0.08676 0.09031 0.09374 0.09930 0.10499 0.11038 0.11581 0.11895 0.12442 0.13204 0.13999 0.15171 0.16989 0.17965 0.19261 0.21510 0.33754 0.39202 0.41536 0.44092 0.44760 0.45220 0.46397 0.47126 0.49034 0.49851 0.50060 0.50770 0.51072 0.51259 0.51912 0.53829 0.54702 0.55011 0.55123 0.55985 0.56616 0.71825 -1.37445026e-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 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 D71 D72 D73 D74 D75 2.70634 2.68484 2.68348 2.74039 3.89936 1.83939 3.38769 3.36971 3.53950 1.84228 3.76966 1.84661 3.54843 1.81539 1.83397 1.83058 3.72131 4.10139 4.15184 1.82097 1.85502 3.63550 1.83454 3.50196 1.85510 1.88780 3.14768 1.86618 1.83502 3.36789 1.84147 1.84405 1.85392 1.83393 1.88212 1.87002 1.94074 1.92946 1.95057 1.88955 1.78895 1.99198 1.95293 1.92050 2.11114 1.80015 1.63422 2.59295 2.78170 1.80093 1.92059 2.46771 1.41277 1.77613 1.87867 1.71350 2.76296 1.82588 1.82544 1.71255 2.39408 1.51446 1.80414 2.35858 1.60780 1.45241 2.12742 1.65939 1.87038 1.71739 1.76740 1.81668 1.50337 1.75740 1.79436 2.71838 2.29407 1.85464 1.67905 1.80954 2.94842 3.05670 3.17133 2.91619 2.89556 2.83549 2.90559 3.08798 3.38245 3.14378 3.24442 3.29457 3.19535 3.04033 0.70378 2.75031 -1.39091 1.50969 -2.29586 -0.50400 -0.59460 1.88304 -2.60828 -2.72367 -0.24603 1.54583 0.97208 -0.03687 1.85130 2.41207 -1.98294 -1.98914 -0.10096 -2.03122 1.81789 -0.54282 2.12176 -0.31232 -2.67303 -0.02293 -2.45700 1.46547 2.02231 0.00938 -0.51895 -2.53188 -2.24701 2.02325 2.71322 -0.61062 0.82477 0.64495 -1.14088 0.92886 -0.86246 -2.31559 1.08543 -0.35466 1.48196 -0.90479 0.75368 -1.28280 0.62714 -2.69002 -1.18596 0.22219 -3.09497 -1.59091 0.00473 1.97158 0.46515 0.17001 -1.33642 2.02127 0.31579 0.17127 -1.53422 -1.43051 0.40308 2.68562 -1.76397 -0.21911 1.60704 -1.99014 -0.16400 -0.41721 -0.11261 1.32984 1.63443 -0.00004 0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00003 0.00046 -0.00018 -0.00003 0.00030 0.00016 -0.00012 -0.00005 0.00009 -0.00008 0.00002 -0.00004 0.00012 -0.00011 -0.00027 -0.00035 -0.00032 -0.00034 -0.00055 0.00007 -0.00002 -0.00059 0.00004 -0.00006 -0.00057 0.00006 -0.00004 0.00039 -0.00017 -0.00012 0.00048 0.00053 -0.00006 -0.00002 0.00014 0.00020 0.00010 0.00027 0.00033 0.00024 0.00000 0.00006 -0.00003 -0.00043 0.00013 -0.00067 -0.00011 -0.00056 -0.00000 0.00015 0.00025 0.00002 -0.00003 -0.00005 0.00075 0.00069 -0.00067 -0.00079 -0.00060 0.00037 -0.00018 -0.00036 0.00047 -0.00034 -0.00028 -0.00032 -0.00020 -0.00014 -0.00018 0.00037 0.00014 -0.00005 0.00009 -0.00010 -0.00027 -0.00037 -0.00030 -0.00040 0.00012 0.00017 0.00074 0.00078 -0.00000 0.00009 -0.00005 0.00004 -0.00047 -0.00028 -0.00023 -0.00003 2.70626 2.68482 2.68352 2.74043 3.89834 1.83942 3.38767 3.36998 3.53886 1.84231 3.76919 1.84666 3.54764 1.81540 1.83396 1.83061 3.72165 4.10211 4.15180 1.82097 1.85503 3.63514 1.83454 3.50203 1.85510 1.88791 3.14717 1.86624 1.83502 3.36726 1.84146 1.84406 1.85392 1.83393 1.88213 1.87004 1.94076 1.92948 1.95058 1.88948 1.78912 1.99211 1.95283 1.92044 2.11150 1.79970 1.63420 2.59297 2.78162 1.80090 1.92079 2.46779 1.41260 1.77614 1.87870 1.71369 2.76273 1.82591 1.82549 1.71258 2.39397 1.51449 1.80411 2.35868 1.60795 1.45218 2.12695 1.65918 1.87028 1.71726 1.76747 1.81672 1.50356 1.75760 1.79435 2.71834 2.29407 1.85510 1.67908 1.80957 2.94888 3.05652 3.17129 2.91648 2.89572 2.83537 2.90553 3.08807 3.38237 3.14380 3.24438 3.29469 3.19524 3.04006 0.70343 2.74999 -1.39125 1.50913 -2.29579 -0.50402 -0.59519 1.88308 -2.60834 -2.72424 -0.24598 1.54580 0.97247 -0.03704 1.85118 2.41255 -1.98242 -1.98920 -0.10098 -2.03108 1.81809 -0.54271 2.12203 -0.31198 -2.67279 -0.02293 -2.45694 1.46544 2.02188 0.00952 -0.51962 -2.53199 -2.24757 2.02325 2.71337 -0.61037 0.82479 0.64493 -1.14093 0.92961 -0.86177 -2.31626 1.08463 -0.35526 1.48233 -0.90496 0.75332 -1.28233 0.62680 -2.69030 -1.18628 0.22199 -3.09511 -1.59109 0.00509 1.97172 0.46510 0.17010 -1.33652 2.02101 0.31542 0.17097 -1.53462 -1.43039 0.40325 2.68636 -1.76319 -0.21911 1.60713 -1.99019 -0.16395 -0.41768 -0.11289 1.32961 1.63440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001076 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.758679e-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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 16 16 18 20 21 22 22 23 25 25 28 28 2 3 4 5 14 6 15 19 20 18 25 16 18 20 11 14 26 18 26 13 15 27 17 29 19 21 22 23 24 28 26 27 29 30 1.4321 1.4208 1.42 1.4501 2.0635 0.9734 1.7927 1.7832 1.873 0.9749 1.9948 0.9772 1.8777 0.9607 0.9705 0.9687 1.9692 2.1704 2.1971 0.9636 0.9816 1.9238 0.9708 1.8532 0.9817 0.999 1.6657 0.9875 0.971 1.7822 0.9745 0.9758 0.9811 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 18 16 11 14 10 18 13 13 15 4 8 8 17 7 7 7 8 8 11 6 6 9 21 21 23 7 7 26 10 11 23 23 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 10 10 11 11 12 12 12 14 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 25 25 25 26 26 28 28 28 3 4 5 4 5 5 14 6 15 19 15 19 19 25 18 14 26 18 26 15 27 27 10 17 29 29 8 11 19 11 19 19 9 21 21 23 24 24 26 27 27 25 25 29 30 30 107.8373 107.1444 111.1964 110.5499 111.7593 108.2635 102.4991 114.1319 111.8946 110.0367 120.9597 103.141 93.6339 148.5649 159.3797 103.1857 110.0418 141.3891 80.9456 101.7646 107.6401 98.1764 158.3058 104.6151 104.5898 98.1221 137.1706 86.7725 103.3698 135.1365 92.1202 83.2172 121.8921 95.0758 107.1648 98.3991 101.2648 104.0882 86.137 100.6917 102.809 155.752 131.4408 106.2628 96.2025 103.6791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 20 22 12 16 5 5 5 20 22 12 6 15 19 21 23 27 29 6 15 19 21 23 27 20 12 18 22 28 25 28 20 12 18 22 28 25 8 7 10 1 1 2 1 8 7 10 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.1361 181.7036 167.0851 165.9033 162.4618 166.478 176.928 193.8002 180.1255 185.8914 188.7651 183.0802 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 D71 D72 D73 D74 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 1 6 6 6 15 15 15 1 1 15 15 19 19 25 25 25 18 18 18 18 16 16 16 14 11 26 14 10 10 10 26 26 26 18 13 13 15 15 8 8 17 17 6 6 9 9 21 21 24 24 7 7 27 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 14 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 25 25 16 16 18 18 18 11 14 14 26 18 18 18 18 18 18 26 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 28 26 26 26 14 14 14 6 15 19 6 15 19 6 15 19 10 13 27 13 27 13 27 7 8 11 7 8 11 7 8 11 9 21 9 21 9 21 8 11 19 26 27 17 29 7 11 19 18 4 4 25 7 8 19 7 8 19 25 7 26 7 26 23 30 23 30 23 24 23 24 29 30 29 30 10 11 10 40.3238 157.5813 -79.6931 86.4986 -131.5434 -28.8769 -34.0678 107.8902 -149.4433 -156.0547 -14.0967 88.5698 55.6963 -2.1127 106.0718 138.2014 -113.6141 -113.9692 -5.7847 -116.3803 104.1577 -31.101 121.5677 -17.8944 -153.1531 -1.3139 -140.776 83.9653 115.8696 0.5377 -29.7339 -145.0658 -128.7444 115.9237 155.4562 -34.986 47.2558 36.9532 -65.3676 53.22 -49.4155 -132.6735 62.1903 -20.3203 84.9101 -51.8404 43.1828 -73.499 35.9324 -154.1267 -67.9507 12.7307 -177.3285 -91.1524 0.2708 112.9631 26.651 9.7408 -76.5713 115.8105 18.0932 9.8129 -87.9045 -81.9623 23.0949 153.8748 -101.068 -12.5541 92.0764 -114.0268 -9.3963 -23.9042 -6.4523 76.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341455411 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:-.9633,-1.1126,-.2244;-1.4541,-.4553,.9291;-.8338,-2.4791,.0757;-1.9048,-.926,-1.2563;.299,-.5385,-.6625;1.0791,-.8795,-.187;.6215,2.5245,-1.0544;1.752,1.9257,1.1776;3.038,-2.0057,.4813;-2.3159,2.1905,-1.1831;-1.6209,2.3121,-.5233;.2749,-.096,-3.3702;-.6379,-.3649,-3.4936;-2.4173,1.234,-1.2194;.426,-.3178,-2.4295;2.2672,1.5208,1.9019;2.6199,.7087,1.519;.5263,2.1556,-.1588;.4042,1.1971,-.3191;2.5045,-1.3052,.8581;1.979,-1.7175,1.5965;.8959,-2.2393,2.7209;.6246,-1.3525,3.0661;.1616,-2.5125,2.1601;.0335,2.7051,-2.9206;-.8721,2.6738,-2.5801;.2004,1.7877,-3.2019;.1987,.303,3.2922;.9456,.8095,2.907;-.4858,.3404,2.6146; 0.000000 1.415461 0.000000 1.404968 2.282295 0.000000 1.409338 2.280540 2.309411 0.000000 1.454312 2.369308 2.365134 2.315104 0.000000 2.056047 2.800539 2.507403 3.170109 0.975131 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5.508906 3.882320 3.478307 4.191913 2.377778 4.803197 6.211418 3.179662 3.288309 1.923822 2.398582 3.323052 2.280759 5.655353 5.539746 3.133310 2.972562 5.746140 6.330966 7.219098 7.114059 6.781405 0.975827 1.524289 0.000000 3.786394 2.819140 4.025167 5.025657 4.013566 3.768530 5.055645 3.180159 4.600826 5.370153 4.595086 6.680792 6.818245 5.162067 5.761255 2.813231 3.038201 4.089499 3.843928 3.704412 3.220200 2.743181 1.782212 3.047588 6.743910 6.414819 6.758920 0.000000 3.969963 3.151150 4.390337 5.221422 3.844555 3.527318 4.483909 2.302475 4.216591 5.310672 4.445900 6.433740 6.700925 5.220592 5.519738 1.853157 2.210202 3.515636 3.392828 3.312651 3.070222 3.112227 2.262304 3.501609 6.307022 6.092459 6.364284 0.981051 0.000000 3.021372 1.896264 3.444922 4.158695 3.441061 3.414126 4.553766 3.185804 4.771385 4.495414 3.785952 6.015844 6.065653 4.236181 5.136620 3.102901 3.300695 3.625578 3.304840 3.836388 3.414318 2.948700 2.119396 2.938429 6.086605 5.670745 6.093386 0.970475 1.534467 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:-.0049,-1.38,-.2695;-.3926,-.718,-1.4788;-1.0167,-2.3235,.0537;1.2262,-2.0384,-.5289;.206,-.4287,.8045;-.6011,-.2009,1.2985;1.8993,2.1338,.1515;-.7062,2.7407,.0848;-2.4345,.3768,2.9226;2.638,.1921,-1.9227;1.9185,.8264,-1.7754;2.6907,-.9021,1.8968;2.892,-1.6561,1.3315;2.2384,-.656,-1.6788;1.7581,-.714,1.655;-1.6712,2.776,.2343;-1.8232,2.1897,.993;1.0013,2.017,-.2096;.7294,1.1399,.1374;-2.1746,.5248,2.0097;-2.7884,-.0166,1.4369;-3.4941,-.9105,.2214;-3.366,-.2715,-.5205;-2.8172,-1.5897,.068;3.7138,1.3729,.4805;3.6185,.9421,-.3884;3.4982,.6534,1.1034;-2.6734,.9313,-1.6384;-2.3879,1.6889,-1.0844;-1.8486,.4503,-1.8121; 0.6117375 0.3715084 0.3260387 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.20D-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 -5.34737709e-01 -6.16471136e-01 1.01286868e+00 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 0.003211574 0.000132607 -0.002839772 -0.000949251 0.005922408 0.009332361 0.002728472 -0.007613048 0.003879906 -0.004950776 0.003473082 -0.007013316 0.002718922 0.003163460 -0.001305721 -0.000834946 -0.000668654 0.000269369 0.000792884 0.001442502 -0.001938079 -0.001147946 0.001811317 -0.002609053 0.002593219 -0.002032889 -0.000970670 -0.000057272 0.003825908 -0.003419901 0.003123721 0.000455999 0.003519129 0.002361873 0.003267506 -0.003191975 -0.003790820 -0.002217417 -0.000724033 -0.001150493 -0.006529469 0.000258109 0.000135863 -0.001560215 0.004807843 -0.000127299 0.000726433 0.003640751 0.002154508 -0.003761738 -0.002356210 -0.000940277 0.002974437 0.002350993 -0.000603084 -0.004457884 -0.000967443 -0.000017739 0.004806144 -0.000153777 0.000427726 -0.002131920 0.001141433 0.001723891 -0.000337375 0.001025575 -0.000711134 0.000118935 0.001590006 -0.003875703 -0.001648098 -0.003035603 0.002598697 0.002825122 0.000864112 -0.004232486 0.000106922 0.000859806 0.000925972 -0.002966652 -0.001842402 0.001126212 -0.001088341 0.002846187 0.001074545 0.002123146 -0.000100679 -0.004308851 -0.000162229 -0.003916946 0.009332361 0.002901021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49980441610 -1012.49980550754 -0.000001091435 -1012.49980549589 0.000000011650 -1012.49980553029 -0.000000034407 -1012.49980553077 -0.000000000480 -1012.49980553075 0.000000000025 -1012.49980553 6 1.009388766832e+03 -4.581126713431e+03 1.477366292405e+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) PT40275.600S Tue Aug 1 19:19:01 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 1.019257 -0.504543 -0.418774 -0.441802 -1.014132 0.477805 0.391180 0.371378 0.282508 -0.586910 0.304580 -0.623612 0.248016 0.282894 0.362721 -0.659972 0.311091 -0.851268 0.407250 -0.793345 0.421031 -0.663395 0.386451 0.276698 -0.701136 0.317436 0.400727 -0.652873 0.369007 0.281735 -1.00000 -24.52723 -24.52616 -24.52240 -19.04075 -19.01650 -19.01171 -19.00903 -19.00463 -19.00400 -19.00351 -19.00240 -18.99470 -6.73864 -1.07921 -1.03863 -1.03308 -0.93221 -0.90853 -0.90599 -0.90159 -0.89825 -0.89246 -0.88623 -0.88303 -0.87732 -0.46352 -0.45488 -0.42761 -0.42371 -0.42091 -0.41784 -0.41454 -0.40970 -0.40476 -0.39780 -0.38040 -0.37843 -0.33489 -0.32000 -0.30640 -0.30515 -0.29936 -0.29611 -0.29237 -0.28587 -0.27755 -0.27680 -0.27030 -0.26324 -0.25945 -0.25276 -0.24326 -0.23340 -0.21869 -0.21196 -0.20902 -0.20419 -0.20316 -0.19726 -0.19562 -0.19009 0.09196 0.11305 0.12977 0.13184 0.15800 0.17751 0.18005 0.19023 0.19447 0.20961 0.21963 0.22717 0.23267 0.23319 0.24200 0.25040 0.25296 0.25678 0.26609 0.26744 0.27683 0.27912 0.28376 0.28909 0.29547 0.30112 0.30624 0.31337 0.31859 0.32282 0.32619 0.32874 0.33401 0.33858 0.34665 0.34816 0.35286 0.35733 0.35903 0.36650 0.36911 0.37029 0.37553 0.37894 0.38384 0.38717 0.39583 0.39839 0.40557 0.41614 0.42566 0.42862 0.42919 0.43701 0.44909 0.46398 0.46941 0.48646 0.48901 0.50203 0.50697 0.52235 0.54669 0.55337 0.55606 0.56511 0.58765 0.59718 0.60237 0.61730 0.61871 0.62268 0.63321 0.63657 0.63968 0.64694 0.65320 0.66389 0.67650 0.68327 0.70129 0.71264 0.71526 0.72170 0.74108 0.74613 0.75039 0.75394 0.76223 0.77682 0.80819 0.81849 0.86220 0.91270 1.03742 1.05358 1.06172 1.07785 1.08329 1.09473 1.09712 1.10142 1.11368 1.11664 1.11741 1.12298 1.13369 1.14582 1.15293 1.15934 1.17012 1.17472 1.18139 1.19033 1.19923 1.20381 1.21075 1.22542 1.23344 1.26706 1.27735 1.31601 1.32661 1.33952 1.35863 1.38256 1.38703 1.40018 1.41333 1.41855 1.42955 1.44313 1.44489 1.45365 1.46512 1.47019 1.48118 1.48366 1.49493 1.50039 1.52158 1.52502 1.52915 1.54091 1.55188 1.55617 1.55774 1.56563 1.58987 1.59615 1.60054 1.61191 1.62361 1.63542 1.63954 1.64789 1.65987 1.66638 1.68413 1.70266 1.71105 1.73015 1.75346 1.75629 1.77370 1.77610 1.79386 1.82960 1.85174 1.86183 1.86625 1.87037 1.88974 1.90495 1.91064 1.92047 1.94080 1.97312 2.11141 2.14803 2.15406 2.19502 2.21079 2.26493 2.26881 2.28588 2.30307 2.32115 2.33677 2.34598 2.35695 2.39022 2.40087 2.41509 2.42792 2.44719 2.46483 2.50286 2.55978 2.56096 2.61013 2.61443 2.67420 2.70534 2.72499 2.74433 2.77666 2.79001 2.79205 2.81888 2.84426 2.85232 2.85527 2.89101 2.90416 2.92807 2.95527 3.00282 3.17172 3.17648 3.21029 3.21641 3.22490 3.23011 3.23236 3.23649 3.24552 3.25070 3.25662 3.26548 3.27628 3.28876 3.29752 3.30728 3.31363 3.33296 3.34701 3.42295 3.44867 3.46058 3.46223 3.46864 3.47451 3.47999 3.50303 3.66295 3.76777 3.78929 3.81142 3.81443 3.85797 3.86799 3.86953 3.90476 3.91543 3.92735 3.94329 3.94758 3.95716 3.97072 3.99418 4.01202 4.02052 4.03228 4.03348 4.03868 4.03949 4.04574 4.06525 4.07531 4.07812 4.11109 4.21459 4.34038 4.35606 4.48310 4.77469 4.78361 5.11846 5.13520 5.13623 5.14975 5.15655 5.17127 5.19640 5.21949 5.29066 5.45092 5.48216 5.48843 5.51736 5.52296 5.53841 5.56038 5.58108 5.59521 5.73006 5.74190 5.75321 5.76110 5.78580 5.79799 5.80062 5.82697 5.85905 6.45329 6.48431 6.52060 6.54423 6.57165 6.58442 6.62546 6.73780 6.77871 14.67610 49.99931 50.00422 50.02447 50.02790 50.04022 50.04342 50.05351 50.07036 50.09912 66.95373 66.96859 66.99411 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 1.035557 -0.515438 -0.416418 -0.444136 -0.990461 0.453195 0.387398 0.354499 0.289929 -0.594769 0.304510 -0.616544 0.248237 0.287219 0.357215 -0.664958 0.323735 -0.823965 0.402951 -0.768176 0.392511 -0.655444 0.364608 0.288711 -0.692083 0.321483 0.380924 -0.648846 0.360787 0.277769 -1.00000 -6.02574589e-01 -6.90539423e-01 1.19008111e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5316 -1.7552 3.0249 3.8179 -128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330 -18.6491 1.9914 16.6577 -3.7281 -10.0284 1.3330 -23.8313 -38.2161 29.5168 17.5898 -44.7859 13.8296 -38.3260 -0.9015 -3.0007 -7.6929 -3193.8759 -1350.5892 -806.7701 -190.5704 -107.0274 35.6005 -15.3938 -103.0957 41.1347 -715.2407 -643.2398 -332.3968 16.7190 -6.6991 25.9143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4998055 8.219E-9 1.976E-5 12.0629747,-0.3445461,-11.7184286,-3.9582896,-3.400914,8.3336049 C01 [X(B1F3H17O9)] 0.7520416 -1.2732877 -0.2634497 -0.000009601 0.000023406 0.000086363 0.000013241 -0.000022644 -0.000032768 0.000002055 -0.000007438 -0.000005062 -0.000023964 0.000024202 -0.000046640 0.000031544 -0.000016874 -0.000042031 0.000013720 0.000007476 0.000030506 -0.000003626 0.000002634 -0.000020954 -0.000000921 0.000030226 -0.000043986 0.000005634 -0.000003616 -0.000004829 0.000022505 0.000007970 -0.000025589 -0.000001806 -0.000013304 0.000015959 0.000010144 0.000017566 -0.000005859 -0.000007931 0.000000297 0.000001190 -0.000021795 -0.000024769 0.000014747 -0.000011460 -0.000012898 0.000010459 -0.000013000 -0.000004343 0.000018612 0.000004102 -0.000007231 -0.000000032 0.000032100 -0.000003113 0.000046251 -0.000026884 0.000002688 -0.000004279 0.000003038 0.000024204 -0.000015000 -0.000029349 -0.000010077 0.000022251 0.000017762 -0.000016968 -0.000006077 -0.000005088 0.000030733 0.000005018 -0.000008661 -0.000004301 -0.000003083 0.000013450 0.000011295 0.000009169 -0.000014365 0.000004051 -0.000003239 0.000002074 -0.000024990 -0.000001846 0.000007736 -0.000019025 0.000005788 0.000006335 0.000002167 -0.000000731 -0.000006991 0.000002676 -0.000004310 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:-.9267,-.9642,-.1706;-1.391,-.1578,.918;-.8556,-2.3087,.283;-1.8778,-.8412,-1.218;.354,-.4942,-.6623;1.121,-.8596,-.1873;.6748,2.5939,-1.1322;1.7851,1.9238,1.2087;3.2873,-1.8262,.6526;-2.2228,2.1233,-1.1591;-1.5365,2.2551,-.4857;.1546,-.1496,-3.3885;-.7557,-.46,-3.449;-2.3589,1.1642,-1.1511;.3663,-.3326,-2.4476;2.2306,1.4578,1.943;2.5572,.6334,1.5477;.6188,2.2238,-.232;.5065,1.2613,-.3889;2.5707,-1.2508,.9324;2.0304,-1.7574,1.6028;.8289,-2.354,2.5902;.5513,-1.504,3.0094;.1274,-2.5393,1.9447;-.0593,2.6823,-2.9849;-.9379,2.6108,-2.5695;.1103,1.7712,-3.2905;.1015,.1986,3.283;.8486,.7377,2.9458;-.557,.2487,2.5718; Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF58 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:-.9267,-.9642,-.1706;-1.391,-.1578,.918;-.8556,-2.3087,.2831;-1.8778,-.8412,-1.218;.354,-.4942,-.6623;1.121,-.8596,-.1873;.6748,2.5939,-1.1322;1.7851,1.9238,1.2087;3.2872,-1.8262,.6526;-2.2228,2.1233,-1.1591;-1.5365,2.2551,-.4857;.1546,-.1496,-3.3885;-.7557,-.46,-3.449;-2.3589,1.1642,-1.1511;.3663,-.3326,-2.4476;2.2306,1.4578,1.943;2.5572,.6334,1.5477;.6188,2.2238,-.232;.5065,1.2613,-.3889;2.5707,-1.2508,.9324;2.0304,-1.7574,1.6028;.8289,-2.354,2.5902;.5513,-1.504,3.0094;.1274,-2.5393,1.9447;-.0593,2.6823,-2.9849;-.9379,2.6108,-2.5695;.1103,1.7712,-3.2905;.1015,.1986,3.283;.8486,.7377,2.9458;-.557,.2487,2.5718; Optimization acidity/ CONF58 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/CONF58/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 1 1 1 1 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 16 16 18 20 21 22 22 23 25 25 28 28 2 3 4 5 14 6 15 19 20 18 25 16 18 20 11 14 26 18 26 13 15 27 17 29 19 21 22 23 24 28 26 27 29 30 1.4321 1.4208 1.42 1.4501 2.0635 0.9734 1.7927 1.7832 1.873 0.9749 1.9948 0.9772 1.8777 0.9607 0.9705 0.9687 1.9692 2.1704 2.1971 0.9636 0.9816 1.9238 0.9708 1.8532 0.9817 0.999 1.6657 0.9875 0.971 1.7822 0.9745 0.9758 0.9811 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 15 18 16 11 14 10 18 13 13 15 4 8 8 17 7 7 7 8 8 11 6 6 9 21 21 23 7 7 26 10 11 23 23 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 10 10 11 11 12 12 12 14 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 25 25 25 26 26 28 28 28 3 4 5 4 5 5 14 6 15 19 15 19 19 25 18 14 26 18 26 15 27 27 10 17 29 29 8 11 19 11 19 19 9 21 21 23 24 24 26 27 27 25 25 29 30 30 107.8373 107.1444 111.1964 110.5499 111.7593 108.2635 102.4991 114.1319 111.8946 110.0367 120.9597 103.141 93.6339 148.5649 159.3797 103.1857 110.0418 141.3891 80.9456 101.7646 107.6401 98.1764 158.3058 104.6151 104.5898 98.1221 137.1706 86.7725 103.3698 135.1365 92.1202 83.2172 121.8921 95.0758 107.1648 98.3991 101.2648 104.0882 86.137 100.6917 102.809 155.752 131.4408 106.2628 96.2025 103.6791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 20 22 12 16 5 5 5 20 22 12 16 6 15 19 21 23 27 29 6 15 19 21 23 27 29 20 12 18 22 28 25 28 20 12 18 22 28 25 28 8 7 10 1 1 2 1 8 7 10 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1361 181.7036 167.0851 165.9033 162.4618 166.478 176.928 193.8002 180.1255 185.8914 188.7651 183.0802 174.1983 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 D71 D72 D73 D74 D75 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 1 6 6 6 15 15 15 1 1 15 15 19 19 25 25 25 18 18 18 18 16 16 16 14 11 26 14 10 10 10 26 26 26 18 13 13 15 15 8 8 17 17 6 6 9 9 21 21 24 24 7 7 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 14 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 18 18 18 25 25 16 16 18 18 18 11 14 14 26 18 18 18 18 18 18 26 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 28 26 26 26 26 14 14 14 6 15 19 6 15 19 6 15 19 10 13 27 13 27 13 27 7 8 11 7 8 11 7 8 11 9 21 9 21 9 21 8 11 19 26 27 17 29 7 11 19 18 4 4 25 7 8 19 7 8 19 25 7 26 7 26 23 30 23 30 23 24 23 24 29 30 29 30 10 11 10 11 40.3238 157.5813 -79.6931 86.4986 -131.5434 -28.8769 -34.0678 107.8902 -149.4433 -156.0547 -14.0967 88.5698 55.6963 -2.1127 106.0718 138.2014 -113.6141 -113.9692 -5.7847 -116.3803 104.1577 -31.101 121.5677 -17.8944 -153.1531 -1.3139 -140.776 83.9653 115.8696 0.5377 -29.7339 -145.0658 -128.7444 115.9237 155.4562 -34.986 47.2558 36.9532 -65.3676 53.22 -49.4155 -132.6735 62.1903 -20.3203 84.9101 -51.8404 43.1828 -73.499 35.9324 -154.1267 -67.9507 12.7307 -177.3285 -91.1524 0.2708 112.9631 26.651 9.7408 -76.5713 115.8105 18.0932 9.8129 -87.9045 -81.9623 23.0949 153.8748 -101.068 -12.5541 92.0764 -114.0268 -9.3963 -23.9042 -6.4523 76.1942 93.6461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00052 0.00101 0.00115 0.00117 0.00162 0.00195 0.00213 0.00240 0.00274 0.00355 0.00411 0.00461 0.00508 0.00522 0.00575 0.00654 0.00727 0.00738 0.00760 0.00826 0.00895 0.00940 0.01000 0.01101 0.01117 0.01164 0.01265 0.01321 0.01423 0.01532 0.01581 0.01621 0.01732 0.01893 0.01899 0.02032 0.02199 0.02219 0.02430 0.02485 0.02580 0.02669 0.03382 0.03665 0.03946 0.04351 0.04655 0.05006 0.05672 0.05873 0.06283 0.06876 0.07062 0.07303 0.07973 0.08370 0.09417 0.11189 0.13146 0.14679 0.16281 0.23339 0.23554 0.27476 0.36491 0.39009 0.39763 0.40795 0.42477 0.44406 0.45418 0.45971 0.46200 0.46660 0.46887 0.47843 0.49594 0.49785 0.49905 0.50189 0.53465 0.54420 0.65623 Angle between quadratic step and forces= 69.53 degrees. 1 2 3 0.00110814 0.00000202 0.00000000 0.00000215 0.00000064 0.00000064 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 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 D71 D72 D73 D74 D75 2.70634 2.68484 2.68348 2.74039 3.89936 1.83939 3.38769 3.36971 3.53950 1.84228 3.76966 1.84661 3.54843 1.81539 1.83397 1.83058 3.72131 4.10139 4.15184 1.82097 1.85502 3.63550 1.83454 3.50196 1.85510 1.88780 3.14768 1.86618 1.83502 3.36789 1.84147 1.84405 1.85392 1.83393 1.88212 1.87002 1.94074 1.92946 1.95057 1.88955 1.78895 1.99198 1.95293 1.92050 2.11114 1.80015 1.63422 2.59295 2.78170 1.80093 1.92059 2.46771 1.41277 1.77613 1.87867 1.71350 2.76296 1.82588 1.82544 1.71255 2.39408 1.51446 1.80414 2.35858 1.60780 1.45241 2.12742 1.65939 1.87038 1.71739 1.76740 1.81668 1.50337 1.75740 1.79436 2.71838 2.29407 1.85464 1.67905 1.80954 2.94842 3.05670 3.17133 2.91619 2.89556 2.83549 2.90559 3.08798 3.38245 3.14378 3.24442 3.29457 3.19535 3.04033 0.70378 2.75031 -1.39091 1.50969 -2.29586 -0.50400 -0.59460 1.88304 -2.60828 -2.72367 -0.24603 1.54583 0.97208 -0.03687 1.85130 2.41207 -1.98294 -1.98914 -0.10096 -2.03122 1.81789 -0.54282 2.12176 -0.31232 -2.67303 -0.02293 -2.45700 1.46547 2.02231 0.00938 -0.51895 -2.53188 -2.24701 2.02325 2.71322 -0.61062 0.82477 0.64495 -1.14088 0.92886 -0.86246 -2.31559 1.08543 -0.35466 1.48196 -0.90479 0.75368 -1.28280 0.62714 -2.69002 -1.18596 0.22219 -3.09497 -1.59091 0.00473 1.97158 0.46515 0.17001 -1.33642 2.02127 0.31579 0.17127 -1.53422 -1.43051 0.40308 2.68562 -1.76397 -0.21911 1.60704 -1.99014 -0.16400 -0.41721 -0.11261 1.32984 1.63443 -0.00004 0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00004 0.00037 -0.00005 -0.00435 0.00009 -0.00071 0.00139 -0.00142 0.00010 -0.00213 0.00017 -0.00285 0.00002 -0.00008 0.00008 -0.00044 0.00550 0.00193 0.00001 0.00006 -0.00111 -0.00000 -0.00068 -0.00007 0.00014 -0.00066 0.00013 0.00001 -0.00120 0.00003 0.00008 0.00008 -0.00000 0.00003 -0.00005 0.00012 -0.00007 0.00014 -0.00019 0.00070 0.00012 0.00006 -0.00095 0.00140 -0.00139 0.00020 0.00097 -0.00048 -0.00005 0.00107 -0.00234 -0.00143 0.00002 -0.00049 0.00023 -0.00100 -0.00004 0.00043 -0.00036 0.00032 -0.00051 -0.00019 0.00022 0.00139 -0.00214 -0.00139 -0.00024 -0.00001 -0.00073 0.00038 0.00005 0.00054 0.00007 -0.00012 -0.00015 0.00028 0.00066 0.00023 0.00002 0.00150 -0.00081 0.00129 0.00031 0.00045 0.00032 0.00021 0.00054 -0.00049 0.00054 0.00015 -0.00002 0.00066 0.00004 -0.00105 -0.00107 -0.00106 -0.00185 0.00067 0.00045 -0.00207 0.00044 0.00023 -0.00195 0.00056 0.00035 -0.00102 -0.00009 -0.00056 0.00240 0.00193 0.00092 0.00045 0.00118 0.00057 0.00037 0.00231 0.00170 0.00149 0.00119 0.00058 0.00037 -0.00002 0.00095 -0.00138 -0.00041 -0.00136 -0.00040 -0.00095 -0.00080 -0.00312 0.00150 0.00152 0.00340 0.00367 -0.00418 -0.00435 -0.00268 0.00319 -0.00109 0.00076 0.00093 -0.00216 -0.00199 -0.00222 -0.00047 -0.00031 -0.00054 0.00104 0.00035 -0.00021 0.00030 -0.00026 -0.00078 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-0.00195 0.00056 0.00035 -0.00102 -0.00009 -0.00056 0.00240 0.00193 0.00092 0.00045 0.00118 0.00057 0.00037 0.00231 0.00170 0.00149 0.00119 0.00058 0.00037 -0.00002 0.00095 -0.00138 -0.00041 -0.00136 -0.00040 -0.00095 -0.00080 -0.00312 0.00150 0.00153 0.00340 0.00367 -0.00418 -0.00435 -0.00268 0.00318 -0.00109 0.00076 0.00093 -0.00216 -0.00199 -0.00222 -0.00048 -0.00031 -0.00054 0.00104 0.00035 -0.00020 0.00030 -0.00026 -0.00078 -0.00118 -0.00071 -0.00111 0.00014 0.00013 0.00179 0.00178 0.00002 0.00020 -0.00028 -0.00010 -0.00158 -0.00086 -0.00139 -0.00066 2.70619 2.68479 2.68385 2.74033 3.89502 1.83948 3.38698 3.37111 3.53808 1.84238 3.76753 1.84678 3.54557 1.81541 1.83389 1.83066 3.72087 4.10690 4.15377 1.82098 1.85508 3.63439 1.83454 3.50128 1.85504 1.88794 3.14703 1.86631 1.83502 3.36669 1.84150 1.84413 1.85399 1.83393 1.88215 1.86998 1.94086 1.92939 1.95071 1.88936 1.78965 1.99210 1.95298 1.91955 2.11254 1.79876 1.63442 2.59391 2.78122 1.80088 1.92167 2.46537 1.41134 1.77615 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Displacement|RMS Displacement| 0.000046 0.000008 0.004667 0.001109 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.243757e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.9067064604 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) -0.0348577970 0.000000 1.432134 0.000000 1.420754 2.305661 0.000000 1.420037 2.294886 2.334833 0.000000 1.450149 2.378182 2.376767 2.325969 0.000000 2.050496 2.832772 2.495573 3.171037 0.973362 0.000000 4.018664 4.005405 5.327315 4.280575 3.140088 3.608129 0.000000 4.194915 3.808622 5.073852 5.191429 3.375714 3.183898 2.676079 0.000000 4.379338 4.973958 4.187158 5.580946 3.479524 2.516414 5.435762 4.077782 0.000000 3.491322 3.195286 4.857102 2.985100 3.706482 4.585093 2.935715 4.659336 7.017217 0.000000 3.291627 2.795323 4.677882 3.199976 3.341220 4.105192 2.328656 3.743475 6.420362 0.970494 0.000000 3.491070 4.575543 4.377474 3.052887 2.755167 3.418486 3.590120 5.300235 5.381022 3.973483 4.131459 0.000000 3.321357 4.423396 4.166067 2.526290 2.999775 3.784282 4.091530 5.816597 5.919081 3.750957 4.094240 0.963614 0.000000 2.746393 2.639319 4.046978 2.063454 3.217060 4.139436 3.353819 4.828937 6.638943 0.968703 1.519586 3.612519 3.238707 0.000000 2.693603 3.800859 3.585283 2.608951 1.792688 2.440588 3.223401 4.524755 4.513786 3.794114 3.763789 0.981636 1.509268 3.368770 0.000000 4.505825 4.096004 5.144533 5.670648 3.757580 3.337596 3.628768 0.977183 3.683195 5.467987 4.552518 5.942982 6.455235 5.542899 5.094991 0.000000 4.200302 4.075630 4.679947 5.430657 3.318017 2.702156 3.816813 1.541451 2.717328 5.691579 4.849965 5.545409 6.094055 5.633204 4.657840 0.970798 0.000000 3.543415 3.321778 4.793999 4.074236 2.764573 3.124367 0.974892 1.877746 4.930099 2.990671 2.170364 3.976496 4.409235 3.291539 3.392376 2.813453 3.074704 0.000000 2.656050 2.706043 3.879605 3.285240 1.783176 2.217285 1.535156 2.150818 4.283652 2.964023 2.273961 3.333537 3.731021 2.966690 2.607424 2.906691 2.889548 0.981678 0.000000 3.678409 4.109719 3.644139 4.957879 2.833550 1.873022 4.757984 3.282022 0.960660 6.223827 5.583087 5.071541 5.557613 5.871483 4.138466 2.910887 1.982180 4.151942 3.509559 0.000000 3.538172 3.838422 3.220881 4.906079 3.088091 2.199378 5.315206 3.710393 1.577110 6.385696 5.760580 5.569250 5.913217 5.948595 4.604869 3.239349 2.448828 4.605344 3.924451 0.998981 0.000000 3.554699 3.542208 2.856947 4.910855 3.776621 3.167475 6.193676 4.595961 3.174330 6.589081 6.024930 6.407716 6.524588 6.044609 5.447880 4.112625 3.605384 5.381956 4.695650 2.645585 1.665682 0.000000 3.548082 3.155780 3.171725 4.920442 3.813130 3.310375 5.827614 4.063855 3.625369 6.183027 5.541286 6.551746 6.671574 5.735783 5.584408 3.567859 3.275482 4.940465 4.381482 2.907850 2.056763 0.987541 0.000000 2.840244 3.005196 1.944377 4.111810 3.321167 2.890322 6.009713 4.817572 3.487466 6.074287 5.626871 5.844197 5.847735 5.429756 4.921285 4.516643 4.015897 5.259919 4.475909 2.941816 2.085511 0.971048 1.544350 0.000000 4.687117 5.007253 6.018544 4.340948 3.956666 4.665236 1.994819 4.643619 6.690058 2.885613 2.934382 2.868509 3.251792 3.309937 3.091818 5.570200 5.620265 2.871991 3.013063 6.142534 6.717434 7.565332 7.336861 7.183346 0.000000 4.305212 4.475863 5.687228 3.824420 3.866155 4.685856 2.160315 4.707563 6.922437 1.969234 2.197057 3.079628 3.199426 2.474624 3.221685 5.633052 5.751161 2.834909 2.943191 6.283680 6.730458 7.375128 7.090374 6.930798 0.974464 0.000000 4.276800 4.866900 5.508906 3.882320 3.478307 4.191913 2.377778 4.803197 6.211418 3.179662 3.288309 1.923822 2.398582 3.323052 2.280759 5.655353 5.539746 3.133310 2.972562 5.746140 6.330966 7.219098 7.114059 6.781405 0.975827 1.524289 0.000000 3.786394 2.819140 4.025167 5.025657 4.013566 3.768530 5.055645 3.180159 4.600826 5.370153 4.595086 6.680792 6.818245 5.162067 5.761255 2.813231 3.038201 4.089499 3.843928 3.704412 3.220200 2.743181 1.782212 3.047588 6.743910 6.414819 6.758920 0.000000 3.969963 3.151150 4.390337 5.221422 3.844555 3.527318 4.483909 2.302475 4.216591 5.310672 4.445900 6.433740 6.700925 5.220592 5.519738 1.853157 2.210202 3.515636 3.392828 3.312651 3.070222 3.112227 2.262304 3.501609 6.307022 6.092459 6.364284 0.981051 0.000000 3.021372 1.896264 3.444922 4.158695 3.441061 3.414126 4.553766 3.185804 4.771385 4.495414 3.785952 6.015844 6.065653 4.236181 5.136620 3.102901 3.300695 3.625578 3.304840 3.836388 3.414318 2.948700 2.119396 2.938429 6.086605 5.670745 6.093386 0.970475 1.534467 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:-.0049,-1.38,-.2695;-.3926,-.718,-1.4788;-1.0167,-2.3235,.0537;1.2262,-2.0384,-.5289;.206,-.4287,.8045;-.6011,-.2009,1.2985;1.8993,2.1338,.1515;-.7062,2.7407,.0848;-2.4345,.3768,2.9226;2.638,.1921,-1.9227;1.9185,.8264,-1.7754;2.6907,-.9021,1.8968;2.892,-1.6561,1.3315;2.2384,-.656,-1.6788;1.7581,-.714,1.655;-1.6712,2.776,.2343;-1.8232,2.1897,.993;1.0013,2.017,-.2096;.7294,1.1399,.1374;-2.1746,.5248,2.0097;-2.7884,-.0166,1.4369;-3.4941,-.9105,.2214;-3.366,-.2715,-.5205;-2.8172,-1.5897,.068;3.7138,1.3729,.4805;3.6185,.9421,-.3884;3.4982,.6534,1.1034;-2.6734,.9313,-1.6384;-2.3879,1.6889,-1.0844;-1.8486,.4503,-1.8121; 0.6117375 0.3715084 0.3260387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.20D-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 -1012.49980553082 -1012.49980553 1 1.009388772422e+03 -4.581126751101e+03 1.477366324485e+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 82.43% 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= 4.75D+01 1.11D+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= 3.38D+00 1.98D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.50D-02 2.35D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.41D-04 1.05D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.87D-07 4.68D-05. 72 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.10D-10 1.47D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.22D-13 4.40D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.06D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 532 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.055 0.962 94.067 -0.033 -0.138 91.977 115.734 0.246 114.405 -0.855 0.029 112.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17447.500S Tue Aug 1 19:55:23 2023 -24.52723 -24.52616 -24.52240 -19.04075 -19.01650 -19.01171 -19.00903 -19.00463 -19.00400 -19.00351 -19.00240 -18.99470 -6.73864 -1.07921 -1.03863 -1.03308 -0.93221 -0.90853 -0.90599 -0.90159 -0.89825 -0.89246 -0.88623 -0.88303 -0.87732 -0.46352 -0.45488 -0.42761 -0.42371 -0.42091 -0.41784 -0.41454 -0.40970 -0.40476 -0.39780 -0.38040 -0.37843 -0.33489 -0.32000 -0.30640 -0.30515 -0.29936 -0.29611 -0.29237 -0.28587 -0.27755 -0.27680 -0.27030 -0.26324 -0.25945 -0.25276 -0.24326 -0.23340 -0.21869 -0.21196 -0.20902 -0.20419 -0.20316 -0.19726 -0.19562 -0.19009 0.09196 0.11305 0.12977 0.13184 0.15800 0.17751 0.18005 0.19023 0.19447 0.20961 0.21963 0.22717 0.23267 0.23319 0.24200 0.25040 0.25296 0.25678 0.26609 0.26744 0.27683 0.27912 0.28376 0.28909 0.29547 0.30112 0.30624 0.31337 0.31859 0.32282 0.32619 0.32874 0.33401 0.33858 0.34665 0.34816 0.35286 0.35733 0.35903 0.36650 0.36911 0.37029 0.37553 0.37894 0.38384 0.38717 0.39583 0.39839 0.40557 0.41614 0.42566 0.42862 0.42919 0.43701 0.44909 0.46398 0.46941 0.48646 0.48901 0.50203 0.50697 0.52235 0.54669 0.55337 0.55606 0.56511 0.58765 0.59718 0.60237 0.61730 0.61871 0.62268 0.63321 0.63657 0.63968 0.64694 0.65320 0.66389 0.67650 0.68327 0.70129 0.71264 0.71526 0.72170 0.74108 0.74613 0.75039 0.75394 0.76223 0.77682 0.80819 0.81849 0.86220 0.91270 1.03742 1.05358 1.06172 1.07785 1.08329 1.09473 1.09712 1.10142 1.11368 1.11664 1.11741 1.12298 1.13369 1.14582 1.15293 1.15934 1.17012 1.17472 1.18139 1.19033 1.19923 1.20381 1.21075 1.22542 1.23344 1.26706 1.27735 1.31601 1.32661 1.33952 1.35863 1.38256 1.38703 1.40018 1.41333 1.41855 1.42955 1.44313 1.44489 1.45365 1.46512 1.47019 1.48118 1.48366 1.49493 1.50039 1.52158 1.52502 1.52915 1.54091 1.55188 1.55617 1.55774 1.56563 1.58987 1.59615 1.60054 1.61191 1.62361 1.63542 1.63954 1.64789 1.65987 1.66638 1.68413 1.70266 1.71105 1.73015 1.75346 1.75629 1.77370 1.77610 1.79386 1.82960 1.85174 1.86183 1.86625 1.87037 1.88974 1.90495 1.91064 1.92047 1.94080 1.97312 2.11141 2.14803 2.15406 2.19502 2.21079 2.26493 2.26881 2.28588 2.30307 2.32115 2.33677 2.34598 2.35695 2.39022 2.40087 2.41509 2.42792 2.44719 2.46483 2.50286 2.55978 2.56096 2.61013 2.61443 2.67420 2.70534 2.72499 2.74433 2.77666 2.79001 2.79205 2.81888 2.84426 2.85232 2.85527 2.89101 2.90416 2.92807 2.95527 3.00282 3.17172 3.17649 3.21029 3.21641 3.22490 3.23011 3.23236 3.23649 3.24552 3.25070 3.25662 3.26548 3.27628 3.28876 3.29752 3.30728 3.31363 3.33296 3.34701 3.42295 3.44867 3.46058 3.46223 3.46864 3.47451 3.47999 3.50303 3.66295 3.76777 3.78929 3.81142 3.81443 3.85797 3.86799 3.86953 3.90476 3.91543 3.92735 3.94329 3.94758 3.95716 3.97072 3.99418 4.01202 4.02052 4.03228 4.03348 4.03868 4.03949 4.04574 4.06525 4.07531 4.07812 4.11109 4.21459 4.34038 4.35606 4.48310 4.77469 4.78361 5.11846 5.13520 5.13623 5.14975 5.15655 5.17127 5.19640 5.21949 5.29066 5.45092 5.48216 5.48843 5.51736 5.52296 5.53841 5.56038 5.58108 5.59521 5.73006 5.74190 5.75320 5.76110 5.78580 5.79799 5.80062 5.82697 5.85905 6.45329 6.48431 6.52060 6.54423 6.57165 6.58442 6.62546 6.73780 6.77871 14.67610 49.99931 50.00422 50.02447 50.02790 50.04022 50.04342 50.05351 50.07036 50.09912 66.95373 66.96859 66.99411 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 1.035558 -0.515438 -0.416419 -0.444136 -0.990461 0.453194 0.387399 0.354498 0.289929 -0.594769 0.304510 -0.616544 0.248237 0.287219 0.357215 -0.664958 0.323735 -0.823965 0.402951 -0.768177 0.392511 -0.655444 0.364608 0.288711 -0.692082 0.321483 0.380924 -0.648846 0.360787 0.277769 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.035558 -0.515438 -0.416419 -0.444136 -0.537267 -0.003040 -0.011092 0.013275 -0.033615 -0.085737 -0.002124 0.010325 -0.010290 -1.00000 -6.02575317e-01 -6.90539281e-01 1.19008121e+00 1.03055068e+02 9.61933308e-01 9.40672982e+01 -3.26036186e-02 -1.38159259e-01 9.19768910e+01 -2.7602 -0.0010 -0.0008 0.0007 3.4108 4.4600 31.5619 43.7848 59.9995 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 31.5584 43.7811 59.9952 63.2793 65.2166 71.3219 79.7713 87.8362 91.4541 101.8265 136.9216 143.2871 151.4563 154.7233 164.2651 174.7792 185.7395 200.0441 209.1449 214.1602 221.3676 248.2515 257.9528 274.0391 300.8052 335.3653 354.6801 382.7034 398.3142 420.5503 466.3865 477.6094 498.1646 501.8788 503.6368 513.5026 518.3794 533.2705 540.8470 573.3511 599.2829 602.4807 616.5854 654.9829 715.0162 722.5504 742.8438 757.3738 789.5979 827.7541 859.7585 899.3177 933.3503 961.7717 979.1094 1010.8043 1057.8111 1066.3406 1264.3962 1659.4706 1679.5614 1684.9963 1702.8052 1707.1350 1715.8998 1727.8457 1730.5365 3141.7989 3388.0438 3456.4525 3500.5854 3512.6510 3583.5815 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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/ CONF58 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 1081.9067064604 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) -0.0348577970 0.000000 1.432134 0.000000 1.420754 2.305661 0.000000 1.420037 2.294886 2.334833 0.000000 1.450149 2.378182 2.376767 2.325969 0.000000 2.050496 2.832772 2.495573 3.171037 0.973362 0.000000 4.018664 4.005405 5.327315 4.280575 3.140088 3.608129 0.000000 4.194915 3.808622 5.073852 5.191429 3.375714 3.183898 2.676079 0.000000 4.379338 4.973958 4.187158 5.580946 3.479524 2.516414 5.435762 4.077782 0.000000 3.491322 3.195286 4.857102 2.985100 3.706482 4.585093 2.935715 4.659336 7.017217 0.000000 3.291627 2.795323 4.677882 3.199976 3.341220 4.105192 2.328656 3.743475 6.420362 0.970494 0.000000 3.491070 4.575543 4.377474 3.052887 2.755167 3.418486 3.590120 5.300235 5.381022 3.973483 4.131459 0.000000 3.321357 4.423396 4.166067 2.526290 2.999775 3.784282 4.091530 5.816597 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3.282022 0.960660 6.223827 5.583087 5.071541 5.557613 5.871483 4.138466 2.910887 1.982180 4.151942 3.509559 0.000000 3.538172 3.838422 3.220881 4.906079 3.088091 2.199378 5.315206 3.710393 1.577110 6.385696 5.760580 5.569250 5.913217 5.948595 4.604869 3.239349 2.448828 4.605344 3.924451 0.998981 0.000000 3.554699 3.542208 2.856947 4.910855 3.776621 3.167475 6.193676 4.595961 3.174330 6.589081 6.024930 6.407716 6.524588 6.044609 5.447880 4.112625 3.605384 5.381956 4.695650 2.645585 1.665682 0.000000 3.548082 3.155780 3.171725 4.920442 3.813130 3.310375 5.827614 4.063855 3.625369 6.183027 5.541286 6.551746 6.671574 5.735783 5.584408 3.567859 3.275482 4.940465 4.381482 2.907850 2.056763 0.987541 0.000000 2.840244 3.005196 1.944377 4.111810 3.321167 2.890322 6.009713 4.817572 3.487466 6.074287 5.626871 5.844197 5.847735 5.429756 4.921285 4.516643 4.015897 5.259919 4.475909 2.941816 2.085511 0.971048 1.544350 0.000000 4.687117 5.007253 6.018544 4.340948 3.956666 4.665236 1.994819 4.643619 6.690058 2.885613 2.934382 2.868509 3.251792 3.309937 3.091818 5.570200 5.620265 2.871991 3.013063 6.142534 6.717434 7.565332 7.336861 7.183346 0.000000 4.305212 4.475863 5.687228 3.824420 3.866155 4.685856 2.160315 4.707563 6.922437 1.969234 2.197057 3.079628 3.199426 2.474624 3.221685 5.633052 5.751161 2.834909 2.943191 6.283680 6.730458 7.375128 7.090374 6.930798 0.974464 0.000000 4.276800 4.866900 5.508906 3.882320 3.478307 4.191913 2.377778 4.803197 6.211418 3.179662 3.288309 1.923822 2.398582 3.323052 2.280759 5.655353 5.539746 3.133310 2.972562 5.746140 6.330966 7.219098 7.114059 6.781405 0.975827 1.524289 0.000000 3.786394 2.819140 4.025167 5.025657 4.013566 3.768530 5.055645 3.180159 4.600826 5.370153 4.595086 6.680792 6.818245 5.162067 5.761255 2.813231 3.038201 4.089499 3.843928 3.704412 3.220200 2.743181 1.782212 3.047588 6.743910 6.414819 6.758920 0.000000 3.969963 3.151150 4.390337 5.221422 3.844555 3.527318 4.483909 2.302475 4.216591 5.310672 4.445900 6.433740 6.700925 5.220592 5.519738 1.853157 2.210202 3.515636 3.392828 3.312651 3.070222 3.112227 2.262304 3.501609 6.307022 6.092459 6.364284 0.981051 0.000000 3.021372 1.896264 3.444922 4.158695 3.441061 3.414126 4.553766 3.185804 4.771385 4.495414 3.785952 6.015844 6.065653 4.236181 5.136620 3.102901 3.300695 3.625578 3.304840 3.836388 3.414318 2.948700 2.119396 2.938429 6.086605 5.670745 6.093386 0.970475 1.534467 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:-.0049,-1.38,-.2695;-.3926,-.718,-1.4788;-1.0167,-2.3235,.0537;1.2262,-2.0384,-.5289;.206,-.4287,.8045;-.6011,-.2009,1.2985;1.8993,2.1338,.1515;-.7062,2.7407,.0848;-2.4345,.3768,2.9226;2.638,.1921,-1.9227;1.9185,.8264,-1.7754;2.6907,-.9021,1.8968;2.892,-1.6561,1.3315;2.2384,-.656,-1.6788;1.7581,-.714,1.655;-1.6712,2.776,.2343;-1.8232,2.1897,.993;1.0013,2.017,-.2096;.7294,1.1399,.1374;-2.1746,.5248,2.0097;-2.7884,-.0166,1.4369;-3.4941,-.9105,.2214;-3.366,-.2715,-.5205;-2.8172,-1.5897,.068;3.7138,1.3729,.4805;3.6185,.9421,-.3884;3.4982,.6534,1.1034;-2.6734,.9313,-1.6384;-2.3879,1.6889,-1.0844;-1.8486,.4503,-1.8121; 0.6117375 0.3715084 0.3260387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.20D-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 -1012.49980553079 -1012.49980553 1 1.009388763277e+03 -4.581126744380e+03 1.477366326909e+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. PT155.400S Tue Aug 1 19:55:43 2023 -24.52723 -24.52616 -24.52240 -19.04075 -19.01650 -19.01171 -19.00903 -19.00463 -19.00400 -19.00351 -19.00240 -18.99470 -6.73864 -1.07921 -1.03863 -1.03308 -0.93221 -0.90853 -0.90599 -0.90159 -0.89825 -0.89246 -0.88623 -0.88303 -0.87732 -0.46352 -0.45488 -0.42761 -0.42371 -0.42091 -0.41784 -0.41454 -0.40970 -0.40476 -0.39780 -0.38040 -0.37843 -0.33489 -0.32000 -0.30640 -0.30515 -0.29936 -0.29611 -0.29237 -0.28587 -0.27755 -0.27680 -0.27030 -0.26324 -0.25945 -0.25276 -0.24326 -0.23340 -0.21869 -0.21196 -0.20902 -0.20419 -0.20316 -0.19726 -0.19562 -0.19009 0.09196 0.11305 0.12977 0.13184 0.15800 0.17751 0.18005 0.19023 0.19447 0.20961 0.21963 0.22717 0.23267 0.23319 0.24200 0.25040 0.25296 0.25678 0.26609 0.26744 0.27683 0.27912 0.28376 0.28909 0.29547 0.30112 0.30624 0.31337 0.31859 0.32282 0.32619 0.32874 0.33401 0.33858 0.34665 0.34816 0.35286 0.35733 0.35903 0.36650 0.36911 0.37029 0.37553 0.37894 0.38384 0.38717 0.39583 0.39839 0.40557 0.41614 0.42566 0.42862 0.42919 0.43701 0.44909 0.46398 0.46941 0.48646 0.48901 0.50203 0.50697 0.52235 0.54669 0.55337 0.55606 0.56511 0.58765 0.59718 0.60237 0.61730 0.61871 0.62268 0.63321 0.63657 0.63968 0.64694 0.65320 0.66389 0.67650 0.68327 0.70129 0.71264 0.71526 0.72170 0.74108 0.74613 0.75039 0.75394 0.76223 0.77682 0.80819 0.81849 0.86220 0.91270 1.03742 1.05358 1.06172 1.07785 1.08329 1.09473 1.09712 1.10142 1.11368 1.11664 1.11741 1.12298 1.13369 1.14582 1.15293 1.15934 1.17012 1.17472 1.18139 1.19033 1.19923 1.20381 1.21075 1.22542 1.23344 1.26706 1.27735 1.31601 1.32661 1.33952 1.35863 1.38256 1.38703 1.40018 1.41333 1.41855 1.42955 1.44313 1.44489 1.45365 1.46512 1.47019 1.48118 1.48366 1.49493 1.50039 1.52158 1.52502 1.52915 1.54091 1.55188 1.55617 1.55774 1.56563 1.58987 1.59615 1.60054 1.61191 1.62361 1.63542 1.63954 1.64789 1.65987 1.66638 1.68413 1.70266 1.71105 1.73015 1.75346 1.75629 1.77370 1.77610 1.79386 1.82960 1.85174 1.86183 1.86625 1.87037 1.88974 1.90495 1.91064 1.92047 1.94080 1.97312 2.11141 2.14803 2.15406 2.19502 2.21079 2.26493 2.26881 2.28588 2.30307 2.32115 2.33677 2.34598 2.35695 2.39022 2.40087 2.41509 2.42792 2.44719 2.46483 2.50286 2.55978 2.56096 2.61013 2.61443 2.67420 2.70534 2.72499 2.74433 2.77666 2.79001 2.79205 2.81888 2.84426 2.85232 2.85527 2.89101 2.90416 2.92807 2.95527 3.00282 3.17172 3.17648 3.21029 3.21641 3.22490 3.23011 3.23236 3.23649 3.24552 3.25070 3.25662 3.26548 3.27628 3.28876 3.29752 3.30728 3.31363 3.33296 3.34701 3.42295 3.44867 3.46058 3.46223 3.46864 3.47451 3.47999 3.50303 3.66295 3.76777 3.78929 3.81142 3.81443 3.85797 3.86799 3.86953 3.90476 3.91543 3.92735 3.94329 3.94758 3.95716 3.97072 3.99418 4.01202 4.02052 4.03228 4.03348 4.03868 4.03949 4.04574 4.06525 4.07531 4.07812 4.11109 4.21459 4.34038 4.35606 4.48310 4.77469 4.78361 5.11846 5.13520 5.13623 5.14975 5.15655 5.17127 5.19640 5.21949 5.29066 5.45092 5.48216 5.48843 5.51736 5.52296 5.53841 5.56038 5.58108 5.59521 5.73006 5.74190 5.75321 5.76110 5.78580 5.79799 5.80062 5.82697 5.85905 6.45329 6.48431 6.52060 6.54423 6.57165 6.58442 6.62546 6.73780 6.77871 14.67610 49.99931 50.00422 50.02447 50.02790 50.04022 50.04342 50.05351 50.07036 50.09912 66.95373 66.96859 66.99411 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 1.035557 -0.515438 -0.416418 -0.444136 -0.990462 0.453195 0.387398 0.354499 0.289929 -0.594769 0.304510 -0.616544 0.248237 0.287219 0.357215 -0.664959 0.323735 -0.823964 0.402951 -0.768176 0.392510 -0.655444 0.364609 0.288711 -0.692083 0.321483 0.380924 -0.648846 0.360787 0.277769 -1.00000 -1.5316 -1.7552 3.0249 3.8179 -128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330 -18.6491 1.9914 16.6577 -3.7281 -10.0284 1.3330 -23.8313 -38.2161 29.5168 17.5898 -44.7859 13.8295 -38.3260 -0.9015 -3.0007 -7.6929 -3193.8760 -1350.5892 -806.7702 -190.5704 -107.0274 35.6005 -15.3938 -103.0957 41.1347 -715.2407 -643.2398 -332.3968 16.7190 -6.6991 25.9143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF58 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4998055 RMSD=3.914e-09 Dipole=0.7520417,-1.2732875,-0.2634493 Quadrupole=12.0629767,-0.3445482,-11.7184284,-3.9582885,-3.4009145,8.3336073 PG=C01 [X(B1F3H17O9)] 0 -0.9267492883 -0.9641889539 -0.1706376378 0 -1.3910422848 -0.1578336457 0.9180458884 0 -0.855563265 -2.3086745876 0.2830495791 0 -1.8777898626 -0.8412158132 -1.217970333 0 0.3540064393 -0.4941983387 -0.6622743657 0 1.1210098467 -0.8595914274 -0.1872723644 0 0.6748257671 2.5939135955 -1.1321611462 0 1.7850868824 1.9238283732 1.2087155192 0 3.2872500969 -1.8261834518 0.6526336785 0 -2.2227964574 2.1232948609 -1.1590894204 0 -1.5364888002 2.2550920908 -0.4856876702 0 0.1545796146 -0.1496452765 -3.3885280964 0 -0.7556811934 -0.4599912403 -3.4490416338 0 -2.3589478075 1.164240989 -1.151079617 0 0.3662955745 -0.3326333089 -2.4476242495 0 2.2306285571 1.4577811599 1.9430039984 0 2.5571508066 0.6334400456 1.5476636451 0 0.6187701646 2.2238193879 -0.231993517 0 0.5065157355 1.2612822601 -0.3888787753 0 2.5706522253 -1.2507918432 0.9324201617 0 2.0303552889 -1.7574190571 1.6027721105 0 0.8288581726 -2.3540289431 2.5901723923 0 0.5513479578 -1.5040464353 3.0094046606 0 0.1274375919 -2.539299013 1.9447123393 0 -0.0592820628 2.6822589012 -2.9848848754 0 -0.937866828 2.6107603698 -2.5694846689 0 0.1103357021 1.7711660551 -3.2904622328 0 0.1014823643 0.1986168553 3.2829696644 0 0.8485614697 0.7377477099 2.9458173211 0 -0.5569601926 0.2486626128 2.5717943187 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:-.9267,-.9642,-.1706;-1.391,-.1578,.918;-.8556,-2.3087,.2831;-1.8778,-.8412,-1.218;.354,-.4942,-.6623;1.121,-.8596,-.1873;.6748,2.5939,-1.1322;1.7851,1.9238,1.2087;3.2872,-1.8262,.6526;-2.2228,2.1233,-1.1591;-1.5365,2.2551,-.4857;.1546,-.1496,-3.3885;-.7557,-.46,-3.449;-2.3589,1.1642,-1.1511;.3663,-.3326,-2.4476;2.2306,1.4578,1.943;2.5572,.6334,1.5477;.6188,2.2238,-.232;.5065,1.2613,-.3889;2.5707,-1.2508,.9324;2.0304,-1.7574,1.6028;.8289,-2.354,2.5902;.5513,-1.504,3.0094;.1274,-2.5393,1.9447;-.0593,2.6823,-2.9849;-.9379,2.6108,-2.5695;.1103,1.7712,-3.2905;.1015,.1986,3.283;.8486,.7377,2.9458;-.557,.2487,2.5718; 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/ CONF58 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 1081.9067064604 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) -0.0348577970 0.000000 1.432134 0.000000 1.420754 2.305661 0.000000 1.420037 2.294886 2.334833 0.000000 1.450149 2.378182 2.376767 2.325969 0.000000 2.050496 2.832772 2.495573 3.171037 0.973362 0.000000 4.018664 4.005405 5.327315 4.280575 3.140088 3.608129 0.000000 4.194915 3.808622 5.073852 5.191429 3.375714 3.183898 2.676079 0.000000 4.379338 4.973958 4.187158 5.580946 3.479524 2.516414 5.435762 4.077782 0.000000 3.491322 3.195286 4.857102 2.985100 3.706482 4.585093 2.935715 4.659336 7.017217 0.000000 3.291627 2.795323 4.677882 3.199976 3.341220 4.105192 2.328656 3.743475 6.420362 0.970494 0.000000 3.491070 4.575543 4.377474 3.052887 2.755167 3.418486 3.590120 5.300235 5.381022 3.973483 4.131459 0.000000 3.321357 4.423396 4.166067 2.526290 2.999775 3.784282 4.091530 5.816597 5.919081 3.750957 4.094240 0.963614 0.000000 2.746393 2.639319 4.046978 2.063454 3.217060 4.139436 3.353819 4.828937 6.638943 0.968703 1.519586 3.612519 3.238707 0.000000 2.693603 3.800859 3.585283 2.608951 1.792688 2.440588 3.223401 4.524755 4.513786 3.794114 3.763789 0.981636 1.509268 3.368770 0.000000 4.505825 4.096004 5.144533 5.670648 3.757580 3.337596 3.628768 0.977183 3.683195 5.467987 4.552518 5.942982 6.455235 5.542899 5.094991 0.000000 4.200302 4.075630 4.679947 5.430657 3.318017 2.702156 3.816813 1.541451 2.717328 5.691579 4.849965 5.545409 6.094055 5.633204 4.657840 0.970798 0.000000 3.543415 3.321778 4.793999 4.074236 2.764573 3.124367 0.974892 1.877746 4.930099 2.990671 2.170364 3.976496 4.409235 3.291539 3.392376 2.813453 3.074704 0.000000 2.656050 2.706043 3.879605 3.285240 1.783176 2.217285 1.535156 2.150818 4.283652 2.964023 2.273961 3.333537 3.731021 2.966690 2.607424 2.906691 2.889548 0.981678 0.000000 3.678409 4.109719 3.644139 4.957879 2.833550 1.873022 4.757984 3.282022 0.960660 6.223827 5.583087 5.071541 5.557613 5.871483 4.138466 2.910887 1.982180 4.151942 3.509559 0.000000 3.538172 3.838422 3.220881 4.906079 3.088091 2.199378 5.315206 3.710393 1.577110 6.385696 5.760580 5.569250 5.913217 5.948595 4.604869 3.239349 2.448828 4.605344 3.924451 0.998981 0.000000 3.554699 3.542208 2.856947 4.910855 3.776621 3.167475 6.193676 4.595961 3.174330 6.589081 6.024930 6.407716 6.524588 6.044609 5.447880 4.112625 3.605384 5.381956 4.695650 2.645585 1.665682 0.000000 3.548082 3.155780 3.171725 4.920442 3.813130 3.310375 5.827614 4.063855 3.625369 6.183027 5.541286 6.551746 6.671574 5.735783 5.584408 3.567859 3.275482 4.940465 4.381482 2.907850 2.056763 0.987541 0.000000 2.840244 3.005196 1.944377 4.111810 3.321167 2.890322 6.009713 4.817572 3.487466 6.074287 5.626871 5.844197 5.847735 5.429756 4.921285 4.516643 4.015897 5.259919 4.475909 2.941816 2.085511 0.971048 1.544350 0.000000 4.687117 5.007253 6.018544 4.340948 3.956666 4.665236 1.994819 4.643619 6.690058 2.885613 2.934382 2.868509 3.251792 3.309937 3.091818 5.570200 5.620265 2.871991 3.013063 6.142534 6.717434 7.565332 7.336861 7.183346 0.000000 4.305212 4.475863 5.687228 3.824420 3.866155 4.685856 2.160315 4.707563 6.922437 1.969234 2.197057 3.079628 3.199426 2.474624 3.221685 5.633052 5.751161 2.834909 2.943191 6.283680 6.730458 7.375128 7.090374 6.930798 0.974464 0.000000 4.276800 4.866900 5.508906 3.882320 3.478307 4.191913 2.377778 4.803197 6.211418 3.179662 3.288309 1.923822 2.398582 3.323052 2.280759 5.655353 5.539746 3.133310 2.972562 5.746140 6.330966 7.219098 7.114059 6.781405 0.975827 1.524289 0.000000 3.786394 2.819140 4.025167 5.025657 4.013566 3.768530 5.055645 3.180159 4.600826 5.370153 4.595086 6.680792 6.818245 5.162067 5.761255 2.813231 3.038201 4.089499 3.843928 3.704412 3.220200 2.743181 1.782212 3.047588 6.743910 6.414819 6.758920 0.000000 3.969963 3.151150 4.390337 5.221422 3.844555 3.527318 4.483909 2.302475 4.216591 5.310672 4.445900 6.433740 6.700925 5.220592 5.519738 1.853157 2.210202 3.515636 3.392828 3.312651 3.070222 3.112227 2.262304 3.501609 6.307022 6.092459 6.364284 0.981051 0.000000 3.021372 1.896264 3.444922 4.158695 3.441061 3.414126 4.553766 3.185804 4.771385 4.495414 3.785952 6.015844 6.065653 4.236181 5.136620 3.102901 3.300695 3.625578 3.304840 3.836388 3.414318 2.948700 2.119396 2.938429 6.086605 5.670745 6.093386 0.970475 1.534467 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:-.0049,-1.38,-.2695;-.3926,-.718,-1.4788;-1.0167,-2.3235,.0537;1.2262,-2.0384,-.5289;.206,-.4287,.8045;-.6011,-.2009,1.2985;1.8993,2.1338,.1515;-.7062,2.7407,.0848;-2.4345,.3768,2.9226;2.638,.1921,-1.9227;1.9185,.8264,-1.7754;2.6907,-.9021,1.8968;2.892,-1.6561,1.3315;2.2384,-.656,-1.6788;1.7581,-.714,1.655;-1.6712,2.776,.2343;-1.8232,2.1897,.993;1.0013,2.017,-.2096;.7294,1.1399,.1374;-2.1746,.5248,2.0097;-2.7884,-.0166,1.4369;-3.4941,-.9105,.2214;-3.366,-.2715,-.5205;-2.8172,-1.5897,.068;3.7138,1.3729,.4805;3.6185,.9421,-.3884;3.4982,.6534,1.1034;-2.6734,.9313,-1.6384;-2.3879,1.6889,-1.0844;-1.8486,.4503,-1.8121; 0.6117375 0.3715084 0.3260387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.20D-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 -1012.49980553079 -1012.49980553 1 1.009388763277e+03 -4.581126744380e+03 1.477366326909e+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. PT5067.600S Tue Aug 1 20:07:45 2023 -24.52723 -24.52616 -24.52240 -19.04075 -19.01650 -19.01171 -19.00903 -19.00463 -19.00400 -19.00351 -19.00240 -18.99470 -6.73864 -1.07921 -1.03863 -1.03308 -0.93221 -0.90853 -0.90599 -0.90159 -0.89825 -0.89246 -0.88623 -0.88303 -0.87732 -0.46352 -0.45488 -0.42761 -0.42371 -0.42091 -0.41784 -0.41454 -0.40970 -0.40476 -0.39780 -0.38040 -0.37843 -0.33489 -0.32000 -0.30640 -0.30515 -0.29936 -0.29611 -0.29237 -0.28587 -0.27755 -0.27680 -0.27030 -0.26324 -0.25945 -0.25276 -0.24326 -0.23340 -0.21869 -0.21196 -0.20902 -0.20419 -0.20316 -0.19726 -0.19562 -0.19009 0.09196 0.11305 0.12977 0.13184 0.15800 0.17751 0.18005 0.19023 0.19447 0.20961 0.21963 0.22717 0.23267 0.23319 0.24200 0.25040 0.25296 0.25678 0.26609 0.26744 0.27683 0.27912 0.28376 0.28909 0.29547 0.30112 0.30624 0.31337 0.31859 0.32282 0.32619 0.32874 0.33401 0.33858 0.34665 0.34816 0.35286 0.35733 0.35903 0.36650 0.36911 0.37029 0.37553 0.37894 0.38384 0.38717 0.39583 0.39839 0.40557 0.41614 0.42566 0.42862 0.42919 0.43701 0.44909 0.46398 0.46941 0.48646 0.48901 0.50203 0.50697 0.52235 0.54669 0.55337 0.55606 0.56511 0.58765 0.59718 0.60237 0.61730 0.61871 0.62268 0.63321 0.63657 0.63968 0.64694 0.65320 0.66389 0.67650 0.68327 0.70129 0.71264 0.71526 0.72170 0.74108 0.74613 0.75039 0.75394 0.76223 0.77682 0.80819 0.81849 0.86220 0.91270 1.03742 1.05358 1.06172 1.07785 1.08329 1.09473 1.09712 1.10142 1.11368 1.11664 1.11741 1.12298 1.13369 1.14582 1.15293 1.15934 1.17012 1.17472 1.18139 1.19033 1.19923 1.20381 1.21075 1.22542 1.23344 1.26706 1.27735 1.31601 1.32661 1.33952 1.35863 1.38256 1.38703 1.40018 1.41333 1.41855 1.42955 1.44313 1.44489 1.45365 1.46512 1.47019 1.48118 1.48366 1.49493 1.50039 1.52158 1.52502 1.52915 1.54091 1.55188 1.55617 1.55774 1.56563 1.58987 1.59615 1.60054 1.61191 1.62361 1.63542 1.63954 1.64789 1.65987 1.66638 1.68413 1.70266 1.71105 1.73015 1.75346 1.75629 1.77370 1.77610 1.79386 1.82960 1.85174 1.86183 1.86625 1.87037 1.88974 1.90495 1.91064 1.92047 1.94080 1.97312 2.11141 2.14803 2.15406 2.19502 2.21079 2.26493 2.26881 2.28588 2.30307 2.32115 2.33677 2.34598 2.35695 2.39022 2.40087 2.41509 2.42792 2.44719 2.46483 2.50286 2.55978 2.56096 2.61013 2.61443 2.67420 2.70534 2.72499 2.74433 2.77666 2.79001 2.79205 2.81888 2.84426 2.85232 2.85527 2.89101 2.90416 2.92807 2.95527 3.00282 3.17172 3.17648 3.21029 3.21641 3.22490 3.23011 3.23236 3.23649 3.24552 3.25070 3.25662 3.26548 3.27628 3.28876 3.29752 3.30728 3.31363 3.33296 3.34701 3.42295 3.44867 3.46058 3.46223 3.46864 3.47451 3.47999 3.50303 3.66295 3.76777 3.78929 3.81142 3.81443 3.85797 3.86799 3.86953 3.90476 3.91543 3.92735 3.94329 3.94758 3.95716 3.97072 3.99418 4.01202 4.02052 4.03228 4.03348 4.03868 4.03949 4.04574 4.06525 4.07531 4.07812 4.11109 4.21459 4.34038 4.35606 4.48310 4.77469 4.78361 5.11846 5.13520 5.13623 5.14975 5.15655 5.17127 5.19640 5.21949 5.29066 5.45092 5.48216 5.48843 5.51736 5.52296 5.53841 5.56038 5.58108 5.59521 5.73006 5.74190 5.75321 5.76110 5.78580 5.79799 5.80062 5.82697 5.85905 6.45329 6.48431 6.52060 6.54423 6.57165 6.58442 6.62546 6.73780 6.77871 14.67610 49.99931 50.00422 50.02447 50.02790 50.04022 50.04342 50.05351 50.07036 50.09912 66.95373 66.96859 66.99411 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 1.035557 -0.515438 -0.416418 -0.444136 -0.990462 0.453195 0.387398 0.354499 0.289929 -0.594769 0.304510 -0.616544 0.248237 0.287219 0.357215 -0.664959 0.323735 -0.823964 0.402951 -0.768176 0.392510 -0.655444 0.364609 0.288711 -0.692083 0.321483 0.380924 -0.648846 0.360787 0.277769 -1.00000 -1.5316 -1.7552 3.0249 3.8179 -128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330 -18.6491 1.9914 16.6577 -3.7281 -10.0284 1.3330 -23.8313 -38.2161 29.5168 17.5898 -44.7859 13.8295 -38.3260 -0.9015 -3.0007 -7.6929 -3193.8760 -1350.5892 -806.7702 -190.5704 -107.0274 35.6005 -15.3938 -103.0957 41.1347 -715.2407 -643.2398 -332.3968 16.7190 -6.6991 25.9143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF58 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4998055 RMSD=3.913e-09 Dipole=0.7520417,-1.2732875,-0.2634493 Quadrupole=12.0629767,-0.3445482,-11.7184284,-3.9582885,-3.4009145,8.3336073 PG=C01 [X(B1F3H17O9)] 0 -0.9267492883 -0.9641889539 -0.1706376378 0 -1.3910422848 -0.1578336457 0.9180458884 0 -0.855563265 -2.3086745876 0.2830495791 0 -1.8777898626 -0.8412158132 -1.217970333 0 0.3540064393 -0.4941983387 -0.6622743657 0 1.1210098467 -0.8595914274 -0.1872723644 0 0.6748257671 2.5939135955 -1.1321611462 0 1.7850868824 1.9238283732 1.2087155192 0 3.2872500969 -1.8261834518 0.6526336785 0 -2.2227964574 2.1232948609 -1.1590894204 0 -1.5364888002 2.2550920908 -0.4856876702 0 0.1545796146 -0.1496452765 -3.3885280964 0 -0.7556811934 -0.4599912403 -3.4490416338 0 -2.3589478075 1.164240989 -1.151079617 0 0.3662955745 -0.3326333089 -2.4476242495 0 2.2306285571 1.4577811599 1.9430039984 0 2.5571508066 0.6334400456 1.5476636451 0 0.6187701646 2.2238193879 -0.231993517 0 0.5065157355 1.2612822601 -0.3888787753 0 2.5706522253 -1.2507918432 0.9324201617 0 2.0303552889 -1.7574190571 1.6027721105 0 0.8288581726 -2.3540289431 2.5901723923 0 0.5513479578 -1.5040464353 3.0094046606 0 0.1274375919 -2.539299013 1.9447123393 0 -0.0592820628 2.6822589012 -2.9848848754 0 -0.937866828 2.6107603698 -2.5694846689 0 0.1103357021 1.7711660551 -3.2904622328 0 0.1014823643 0.1986168553 3.2829696644 0 0.8485614697 0.7377477099 2.9458173211 0 -0.5569601926 0.2486626128 2.5717943187 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:-.9267,-.9642,-.1706;-1.391,-.1578,.918;-.8556,-2.3087,.2831;-1.8778,-.8412,-1.218;.354,-.4942,-.6623;1.121,-.8596,-.1873;.6748,2.5939,-1.1322;1.7851,1.9238,1.2087;3.2872,-1.8262,.6526;-2.2228,2.1233,-1.1591;-1.5365,2.2551,-.4857;.1546,-.1496,-3.3885;-.7557,-.46,-3.449;-2.3589,1.1642,-1.1511;.3663,-.3326,-2.4476;2.2306,1.4578,1.943;2.5572,.6334,1.5477;.6188,2.2238,-.232;.5065,1.2613,-.3889;2.5707,-1.2508,.9324;2.0304,-1.7574,1.6028;.8289,-2.354,2.5902;.5513,-1.504,3.0094;.1274,-2.5393,1.9447;-.0593,2.6823,-2.9849;-.9379,2.6108,-2.5695;.1103,1.7712,-3.2905;.1015,.1986,3.283;.8486,.7377,2.9458;-.557,.2487,2.5718; 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/ CONF58 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 1081.9067064604 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) -0.0348577970 0.000000 1.432134 0.000000 1.420754 2.305661 0.000000 1.420037 2.294886 2.334833 0.000000 1.450149 2.378182 2.376767 2.325969 0.000000 2.050496 2.832772 2.495573 3.171037 0.973362 0.000000 4.018664 4.005405 5.327315 4.280575 3.140088 3.608129 0.000000 4.194915 3.808622 5.073852 5.191429 3.375714 3.183898 2.676079 0.000000 4.379338 4.973958 4.187158 5.580946 3.479524 2.516414 5.435762 4.077782 0.000000 3.491322 3.195286 4.857102 2.985100 3.706482 4.585093 2.935715 4.659336 7.017217 0.000000 3.291627 2.795323 4.677882 3.199976 3.341220 4.105192 2.328656 3.743475 6.420362 0.970494 0.000000 3.491070 4.575543 4.377474 3.052887 2.755167 3.418486 3.590120 5.300235 5.381022 3.973483 4.131459 0.000000 3.321357 4.423396 4.166067 2.526290 2.999775 3.784282 4.091530 5.816597 5.919081 3.750957 4.094240 0.963614 0.000000 2.746393 2.639319 4.046978 2.063454 3.217060 4.139436 3.353819 4.828937 6.638943 0.968703 1.519586 3.612519 3.238707 0.000000 2.693603 3.800859 3.585283 2.608951 1.792688 2.440588 3.223401 4.524755 4.513786 3.794114 3.763789 0.981636 1.509268 3.368770 0.000000 4.505825 4.096004 5.144533 5.670648 3.757580 3.337596 3.628768 0.977183 3.683195 5.467987 4.552518 5.942982 6.455235 5.542899 5.094991 0.000000 4.200302 4.075630 4.679947 5.430657 3.318017 2.702156 3.816813 1.541451 2.717328 5.691579 4.849965 5.545409 6.094055 5.633204 4.657840 0.970798 0.000000 3.543415 3.321778 4.793999 4.074236 2.764573 3.124367 0.974892 1.877746 4.930099 2.990671 2.170364 3.976496 4.409235 3.291539 3.392376 2.813453 3.074704 0.000000 2.656050 2.706043 3.879605 3.285240 1.783176 2.217285 1.535156 2.150818 4.283652 2.964023 2.273961 3.333537 3.731021 2.966690 2.607424 2.906691 2.889548 0.981678 0.000000 3.678409 4.109719 3.644139 4.957879 2.833550 1.873022 4.757984 3.282022 0.960660 6.223827 5.583087 5.071541 5.557613 5.871483 4.138466 2.910887 1.982180 4.151942 3.509559 0.000000 3.538172 3.838422 3.220881 4.906079 3.088091 2.199378 5.315206 3.710393 1.577110 6.385696 5.760580 5.569250 5.913217 5.948595 4.604869 3.239349 2.448828 4.605344 3.924451 0.998981 0.000000 3.554699 3.542208 2.856947 4.910855 3.776621 3.167475 6.193676 4.595961 3.174330 6.589081 6.024930 6.407716 6.524588 6.044609 5.447880 4.112625 3.605384 5.381956 4.695650 2.645585 1.665682 0.000000 3.548082 3.155780 3.171725 4.920442 3.813130 3.310375 5.827614 4.063855 3.625369 6.183027 5.541286 6.551746 6.671574 5.735783 5.584408 3.567859 3.275482 4.940465 4.381482 2.907850 2.056763 0.987541 0.000000 2.840244 3.005196 1.944377 4.111810 3.321167 2.890322 6.009713 4.817572 3.487466 6.074287 5.626871 5.844197 5.847735 5.429756 4.921285 4.516643 4.015897 5.259919 4.475909 2.941816 2.085511 0.971048 1.544350 0.000000 4.687117 5.007253 6.018544 4.340948 3.956666 4.665236 1.994819 4.643619 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5.220592 5.519738 1.853157 2.210202 3.515636 3.392828 3.312651 3.070222 3.112227 2.262304 3.501609 6.307022 6.092459 6.364284 0.981051 0.000000 3.021372 1.896264 3.444922 4.158695 3.441061 3.414126 4.553766 3.185804 4.771385 4.495414 3.785952 6.015844 6.065653 4.236181 5.136620 3.102901 3.300695 3.625578 3.304840 3.836388 3.414318 2.948700 2.119396 2.938429 6.086605 5.670745 6.093386 0.970475 1.534467 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:-.0049,-1.38,-.2695;-.3926,-.718,-1.4788;-1.0167,-2.3235,.0537;1.2262,-2.0384,-.5289;.206,-.4287,.8045;-.6011,-.2009,1.2985;1.8993,2.1338,.1515;-.7062,2.7407,.0848;-2.4345,.3768,2.9226;2.638,.1921,-1.9227;1.9185,.8264,-1.7754;2.6907,-.9021,1.8968;2.892,-1.6561,1.3315;2.2384,-.656,-1.6788;1.7581,-.714,1.655;-1.6712,2.776,.2343;-1.8232,2.1897,.993;1.0013,2.017,-.2096;.7294,1.1399,.1374;-2.1746,.5248,2.0097;-2.7884,-.0166,1.4369;-3.4941,-.9105,.2214;-3.366,-.2715,-.5205;-2.8172,-1.5897,.068;3.7138,1.3729,.4805;3.6185,.9421,-.3884;3.4982,.6534,1.1034;-2.6734,.9313,-1.6384;-2.3879,1.6889,-1.0844;-1.8486,.4503,-1.8121; 0.6117375 0.3715084 0.3260387 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= 3.48D-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 -1012.50641900882 -1012.54926484240 -0.042845833583 -1012.54951655069 -0.000251708284 -1012.54992605146 -0.000409500774 -1012.54995285116 -0.000026799702 -1012.54995418184 -0.000001330682 -1012.54995429333 -0.000000111480 -1012.54995431175 -0.000000018429 -1012.54995431200 -0.000000000247 -1012.54995431210 -0.000000000099 -1012.54995431 10 1.009231916811e+03 -4.581514965935e+03 1.477861246149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.41227 5.41917 5.42387 5.42764 5.44120 5.44614 5.46367 5.47608 5.48073 5.48322 5.50598 5.51990 5.52635 5.53820 5.54843 5.55811 5.55880 5.57129 5.58496 5.58922 5.60245 5.61248 5.62954 5.65582 5.66329 5.67556 5.69703 5.70474 5.71130 5.72155 5.72294 5.73617 5.75041 5.75364 5.76365 5.77997 5.78929 5.80262 5.81058 5.81550 5.83333 5.85840 5.86115 5.90706 5.91589 5.92344 5.93805 5.94256 5.96254 6.01004 6.03207 6.04114 6.09932 6.23964 6.58808 6.61604 6.65055 6.68530 6.70476 6.74334 6.77521 6.77658 6.78572 6.79823 6.80667 6.84665 6.85943 6.88360 6.90135 6.98369 6.99728 7.02155 7.03063 7.06330 7.08904 7.10316 7.10723 7.11619 7.12897 7.13294 7.14703 7.15549 7.16533 7.17121 7.19218 7.19674 7.20136 7.22562 7.23715 7.24774 7.25806 7.30645 7.36248 7.46963 7.50214 7.52765 7.56059 7.58737 7.79421 8.17164 8.20685 14.46122 14.47103 14.48346 14.48814 14.49430 14.49516 14.49693 14.50035 14.50350 14.51008 14.51266 14.51749 14.52178 14.52528 14.53992 14.56019 14.56397 14.56857 14.57417 14.58622 14.59086 14.59703 14.60906 14.62994 14.65957 14.68425 14.71838 14.77078 14.78070 14.79532 14.80397 14.81076 14.81421 14.82021 14.82332 14.84247 15.10917 15.14536 15.18179 15.20129 15.21031 15.21454 15.22060 15.22776 15.23068 16.14720 19.46993 19.49304 19.49882 19.50373 19.52299 19.53035 19.54034 19.55965 19.57200 19.60193 19.64760 19.69598 19.71419 19.73965 19.80035 50.12400 50.14297 50.14716 50.16536 50.16797 50.17126 50.17908 50.18756 50.33459 67.11997 67.19191 67.19971 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 1.228215 -0.522866 -0.430710 -0.479336 -1.086522 0.430521 0.321650 0.350919 0.243368 -0.572442 0.277098 -0.664283 0.236384 0.276476 0.396602 -0.650568 0.298377 -0.837310 0.517518 -0.735461 0.460197 -0.702232 0.383760 0.286702 -0.694277 0.316621 0.367012 -0.688880 0.356042 0.317424 -1.00000 -1.5382 -1.5131 2.8825 3.6006 -126.5032 -106.6962 -92.5808 -3.5497 -9.6264 1.1597 -17.9098 1.8972 16.0126 -3.5497 -9.6264 1.1597 -24.8536 -35.3907 28.8211 17.0013 -41.6263 12.7096 -36.3131 -0.7969 -3.5279 -6.9698 -3146.4013 -1334.4752 -801.0868 -180.0284 -102.4870 33.4376 -15.7468 -98.4712 39.9598 -704.1425 -633.0053 -332.0796 15.0616 -6.2776 25.1015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF58 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5499543 RMSD=3.525e-09 Dipole=0.7602263,-1.1766463,-0.2104877 Quadrupole=11.5039314,-0.2674999,-11.2364315,-3.8472361,-3.2777893,8.0350356 PG=C01 [X(B1F3H17O9)] 0 -0.9267492883 -0.9641889539 -0.1706376378 0 -1.3910422848 -0.1578336457 0.9180458884 0 -0.855563265 -2.3086745876 0.2830495791 0 -1.8777898626 -0.8412158132 -1.217970333 0 0.3540064393 -0.4941983387 -0.6622743657 0 1.1210098467 -0.8595914274 -0.1872723644 0 0.6748257671 2.5939135955 -1.1321611462 0 1.7850868824 1.9238283732 1.2087155192 0 3.2872500969 -1.8261834518 0.6526336785 0 -2.2227964574 2.1232948609 -1.1590894204 0 -1.5364888002 2.2550920908 -0.4856876702 0 0.1545796146 -0.1496452765 -3.3885280964 0 -0.7556811934 -0.4599912403 -3.4490416338 0 -2.3589478075 1.164240989 -1.151079617 0 0.3662955745 -0.3326333089 -2.4476242495 0 2.2306285571 1.4577811599 1.9430039984 0 2.5571508066 0.6334400456 1.5476636451 0 0.6187701646 2.2238193879 -0.231993517 0 0.5065157355 1.2612822601 -0.3888787753 0 2.5706522253 -1.2507918432 0.9324201617 0 2.0303552889 -1.7574190571 1.6027721105 0 0.8288581726 -2.3540289431 2.5901723923 0 0.5513479578 -1.5040464353 3.0094046606 0 0.1274375919 -2.539299013 1.9447123393 0 -0.0592820628 2.6822589012 -2.9848848754 0 -0.937866828 2.6107603698 -2.5694846689 0 0.1103357021 1.7711660551 -3.2904622328 0 0.1014823643 0.1986168553 3.2829696644 0 0.8485614697 0.7377477099 2.9458173211 0 -0.5569601926 0.2486626128 2.5717943187