Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF23 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:-.6805,-1.3036,-.426;-.4196,-.3303,-1.4078;.0588,-2.4689,-.7173;-.1682,-.811,.832;-2.0886,-1.5267,-.3675;-2.3081,-2.239,.2335;-3.2263,.0979,-.0836;2.2314,1.0525,-.2791;2.1088,-2.4612,-.8573;-.3342,3.2666,.7528;.532,2.8423,.7129;2.5763,.3312,-1.8703;2.8555,-.5651,-1.5841;-.849,2.7235,1.3826;1.6677,.2036,-2.1582;1.9076,1.2189,.6348;1.0923,.7031,.6707;-3.5624,.9778,.1435;-3.095,1.5705,-.4783;3.0265,-2.1709,-.8007;3.129,-1.9005,.1309;-1.7938,2.4425,-1.4542;-1.3154,1.6404,-1.6826;-1.2609,2.8411,-.7343;-1.8478,1.4279,2.2273;-2.5713,1.3182,1.5696;-1.3093,.6449,2.0842;2.9183,-1.1394,1.8232;2.028,-1.4524,2.004;2.7698,-.2212,1.5294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229297/Gau-4119.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229297/" 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/ CONF23 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 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.4069 1.4105 1.445 1.4268 2.0547 1.9767 0.9575 2.0035 0.9689 1.7808 0.9837 0.9642 0.9654 0.9781 1.8031 2.1292 0.9814 0.9616 1.7949 1.8411 0.9654 1.902 0.9779 1.7697 1.8455 0.9754 1.8676 0.9614 0.9804 0.9839 0.9609 0.9609 0.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 12 3 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 18 9 9 13 19 19 23 14 14 26 21 21 29 16 1 1 1 1 1 1 3 4 5 5 5 8 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 30 3 4 5 4 5 5 9 17 6 7 7 16 20 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 22 13 21 21 23 24 24 26 27 27 29 30 30 28 109.2826 107.8158 108.6524 105.997 113.3671 111.5614 122.2718 114.594 111.6112 116.067 112.588 164.2324 161.209 104.7691 108.8664 97.443 156.3871 99.4694 97.948 103.5867 112.0715 102.8349 99.1854 81.9804 148.5237 87.7495 161.955 103.6246 99.7464 97.365 163.648 98.803 103.8669 100.3023 94.719 100.7825 104.0775 99.8272 101.6009 102.8095 98.1804 97.3464 102.8379 157.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 20 10 18 5 12 10 20 10 18 7 13 14 21 24 26 7 13 14 21 24 26 18 20 25 28 22 25 18 20 25 28 22 25 11 1 2 1 1 1 11 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.5426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.4637 166.692 166.1698 170.0064 167.4575 183.487 185.6505 183.0961 185.4607 174.8146 174.6232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 16 16 12 12 12 3 3 14 24 11 11 14 14 11 11 24 24 10 10 10 8 8 15 15 8 11 30 8 11 17 7 26 7 7 19 19 18 18 9 9 13 13 21 29 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 28 28 3 3 3 4 4 4 5 5 5 5 5 5 9 17 18 18 18 18 12 12 16 16 16 20 20 11 11 22 22 22 22 25 25 25 25 16 16 16 20 20 20 20 17 17 17 30 30 30 19 19 25 25 25 25 22 22 28 28 28 28 30 30 9 9 9 17 17 17 6 7 6 7 6 7 20 16 19 26 19 26 13 15 11 17 30 13 21 16 16 19 23 19 23 26 27 26 27 8 17 30 9 21 9 21 4 4 4 28 28 28 22 22 14 27 14 27 23 24 29 30 29 30 16 16 58.9584 -56.986 -179.6917 -15.9196 101.0145 -135.1419 174.9303 -54.2471 53.2273 -175.9502 -66.3451 64.4774 10.9294 -100.9526 44.5821 -53.1129 172.2014 74.5065 -47.5227 57.7705 -114.6733 -28.229 61.5443 -49.4899 53.4915 40.7923 -62.6026 116.2453 20.4989 9.288 -86.4584 -125.1096 -20.954 -15.7383 88.4173 99.9086 -0.7497 -72.9269 89.1421 -15.6975 -9.3709 -114.2104 79.4994 -169.5784 -19.4112 -78.2731 95.0033 24.3683 -52.7868 49.1579 109.6063 7.221 5.2843 -97.1009 45.777 -59.5405 6.8159 -96.4873 106.2841 2.9809 60.9865 -39.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1065.0895105081 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.24D-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 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00126 0.00213 0.00514 0.00627 0.00694 0.00747 0.00824 0.00889 0.00980 0.01043 0.01360 0.01676 0.01752 0.01888 0.02031 0.02238 0.02328 0.02647 0.02830 0.03283 0.03435 0.03672 0.04028 0.04428 0.04482 0.04716 0.04929 0.05056 0.05427 0.05535 0.05688 0.05769 0.05862 0.06177 0.06479 0.06597 0.06883 0.07148 0.07272 0.07428 0.07784 0.08007 0.08268 0.08471 0.08936 0.09720 0.09742 0.09955 0.10422 0.10871 0.10962 0.11211 0.12009 0.12567 0.13301 0.14385 0.14944 0.15461 0.16479 0.18796 0.19952 0.21127 0.36468 0.40727 0.41587 0.43563 0.48190 0.48442 0.48891 0.48996 0.49740 0.50741 0.50965 0.51300 0.51912 0.53093 0.54424 0.54621 0.55174 0.55250 0.55314 0.55896 0.56198 -1.12829598e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68746 2.68020 2.76973 2.69269 3.68158 3.65030 1.81349 3.62183 1.83993 3.47526 1.85722 1.83176 1.83657 1.85131 3.47433 3.78162 1.85434 1.82720 3.49038 3.54343 1.83307 3.73609 1.85073 3.45649 3.54225 1.84720 3.58770 1.82726 1.85561 1.85811 1.82743 1.82723 1.84351 1.91506 1.85183 1.91653 1.85087 1.97459 1.95008 2.14655 1.92149 1.94065 2.08565 2.07225 2.78478 2.77354 1.81726 1.85631 1.69925 2.69092 1.76636 1.66270 1.80010 2.02780 1.78889 1.75361 1.51129 2.50078 1.45664 2.82243 1.80153 1.69566 1.70063 2.80000 1.73228 1.80099 1.77403 1.67966 1.79401 1.81606 1.76775 1.80210 1.79382 1.69226 1.74552 1.78130 2.62263 2.86470 2.86848 2.87401 2.83311 2.93857 2.87917 3.19949 3.23524 3.20063 3.23623 3.03996 3.02663 0.94305 -1.04988 3.08986 -0.21990 1.81604 -2.30826 2.83355 -0.93180 0.68755 -3.07780 -1.39982 1.11802 0.30534 -2.07879 0.77924 -0.91833 -3.09538 1.49024 -0.98269 0.84177 -1.94819 -0.33629 1.15675 -0.97347 0.84817 0.79736 -0.98655 2.10043 0.39947 0.25629 -1.44467 -2.24432 -0.41901 -0.38681 1.43850 1.70678 -0.07788 -1.37451 1.60683 -0.21238 -0.06407 -1.88328 1.66927 -2.58800 -0.06427 -1.40278 1.68378 0.36966 -0.86794 0.86323 1.96645 0.15199 0.15945 -1.65501 0.70576 -1.14392 -0.04350 -1.83161 1.69663 -0.09147 1.15374 -0.58133 0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -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 -0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00011 -0.00004 -0.00003 -0.00005 -0.00029 0.00002 -0.00019 0.00001 0.00014 -0.00000 0.00001 0.00000 0.00004 -0.00012 -0.00006 0.00001 -0.00000 -0.00003 -0.00069 0.00002 0.00070 0.00000 -0.00024 0.00005 0.00003 -0.00033 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00006 -0.00003 0.00008 -0.00007 -0.00006 -0.00012 -0.00008 -0.00010 -0.00017 0.00011 -0.00001 0.00002 -0.00019 0.00002 -0.00025 0.00007 -0.00002 0.00011 -0.00002 0.00011 -0.00005 -0.00022 -0.00003 -0.00020 0.00001 -0.00025 -0.00007 -0.00013 0.00011 -0.00010 -0.00020 -0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00003 0.00025 -0.00020 -0.00003 0.00013 0.00035 0.00018 0.00021 -0.00006 0.00010 0.00009 -0.00025 -0.00033 -0.00017 -0.00041 -0.00005 0.00005 -0.00006 -0.00003 -0.00007 0.00008 0.00006 0.00003 0.00012 -0.00037 0.00013 -0.00036 0.00018 -0.00031 -0.00015 -0.00099 0.00013 0.00020 -0.00027 -0.00020 0.00020 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-0.00010 -0.00007 -0.00027 -0.00014 0.00025 -0.00001 -0.00002 -0.00015 -0.00004 -0.00034 0.00011 -0.00002 -0.00002 -0.00002 0.00016 -0.00009 -0.00014 0.00005 -0.00030 -0.00000 -0.00028 -0.00008 -0.00017 0.00007 -0.00016 -0.00002 0.00005 0.00001 0.00002 0.00005 -0.00008 0.00004 0.00023 -0.00009 -0.00005 0.00040 0.00038 0.00028 0.00015 -0.00034 0.00018 0.00026 -0.00021 -0.00042 -0.00012 -0.00020 -0.00005 -0.00001 -0.00020 -0.00016 -0.00022 0.00013 0.00006 0.00007 0.00037 -0.00039 0.00039 -0.00036 0.00045 -0.00031 -0.00034 -0.00077 0.00013 0.00022 -0.00047 -0.00038 0.00048 0.00044 -0.00052 -0.00063 -0.00056 0.00070 0.00066 0.00035 0.00052 0.00001 -0.00007 0.00006 -0.00002 0.00015 0.00020 0.00012 0.00017 -0.00031 -0.00024 -0.00026 -0.00040 -0.00027 -0.00051 -0.00038 0.00099 0.00095 0.00081 0.00045 0.00040 0.00042 0.00045 0.00014 -0.00018 -0.00013 -0.00015 -0.00010 -0.00007 -0.00011 0.00018 0.00022 0.00021 0.00025 -0.00038 -0.00059 2.68749 2.68033 2.76969 2.69261 3.68154 3.65001 1.81351 3.62153 1.83995 3.47570 1.85720 1.83177 1.83657 1.85134 3.47407 3.78176 1.85436 1.82719 3.49022 3.54300 1.83309 3.73650 1.85073 3.45635 3.54247 1.84722 3.58760 1.82725 1.85563 1.85812 1.82743 1.82723 1.84347 1.91503 1.85184 1.91652 1.85076 1.97460 1.95018 2.14652 1.92139 1.94055 2.08558 2.07198 2.78464 2.77379 1.81725 1.85629 1.69910 2.69088 1.76602 1.66280 1.80008 2.02778 1.78887 1.75378 1.51120 2.50063 1.45669 2.82213 1.80152 1.69538 1.70055 2.79984 1.73235 1.80083 1.77401 1.67971 1.79402 1.81608 1.76780 1.80201 1.79386 1.69249 1.74543 1.78124 2.62303 2.86508 2.86877 2.87416 2.83276 2.93875 2.87943 3.19928 3.23482 3.20051 3.23602 3.03991 3.02662 0.94284 -1.05004 3.08964 -0.21977 1.81610 -2.30820 2.83392 -0.93219 0.68794 -3.07816 -1.39937 1.11771 0.30500 -2.07955 0.77937 -0.91811 -3.09585 1.48985 -0.98221 0.84220 -1.94870 -0.33692 1.15620 -0.97277 0.84883 0.79771 -0.98603 2.10044 0.39940 0.25635 -1.44469 -2.24417 -0.41881 -0.38668 1.43868 1.70647 -0.07812 -1.37477 1.60643 -0.21265 -0.06458 -1.88366 1.67026 -2.58706 -0.06346 -1.40233 1.68418 0.37008 -0.86748 0.86338 1.96627 0.15186 0.15930 -1.65511 0.70569 -1.14403 -0.04332 -1.83139 1.69684 -0.09122 1.15336 -0.58192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001090 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.591936e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.4221 1.4183 1.4657 1.4249 1.9482 1.9317 0.9597 1.9166 0.9737 1.839 0.9828 0.9693 0.9719 0.9797 1.8385 2.0011 0.9813 0.9669 1.847 1.8751 0.97 1.9771 0.9794 1.8291 1.8745 0.9775 1.8985 0.9669 0.9819 0.9833 0.967 0.9669 0.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 12 3 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 18 9 9 13 19 19 23 14 14 26 21 21 29 16 1 1 1 1 1 1 3 4 5 5 5 8 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 30 3 4 5 4 5 5 9 17 6 7 7 16 20 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 22 13 21 21 23 24 24 26 27 27 29 30 30 28 109.7248 106.1019 109.8089 106.0469 113.1358 111.7313 122.9884 110.0935 111.1911 119.4992 118.7309 159.5562 158.9119 104.1213 106.3584 97.3597 154.1785 101.2049 95.2655 103.1379 116.1846 102.4957 100.4746 86.5903 143.284 83.4595 161.7135 103.2199 97.1542 97.4389 160.4284 99.2526 103.1892 101.6445 96.2372 102.7894 104.0524 101.2849 103.2527 102.7785 96.9596 100.0108 102.0607 150.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 10 20 10 18 5 12 10 20 10 7 13 14 21 24 26 7 13 14 21 24 18 20 25 28 22 25 18 20 25 28 22 11 1 2 1 1 1 11 1 2 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.352 164.6687 162.3251 168.3678 164.9641 183.3171 185.3655 183.3828 185.4221 174.1768 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 16 16 12 12 12 3 3 14 24 11 11 14 14 11 11 24 24 10 10 10 8 8 15 15 8 11 30 8 11 17 7 26 7 7 19 19 18 18 9 9 13 13 21 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 28 3 3 3 4 4 4 5 5 5 5 5 5 9 17 18 18 18 18 12 12 16 16 16 20 20 11 11 22 22 22 22 25 25 25 25 16 16 16 20 20 20 20 17 17 17 30 30 30 19 19 25 25 25 25 22 22 28 28 28 28 30 9 9 9 17 17 17 6 7 6 7 6 7 20 16 19 26 19 26 13 15 11 17 30 13 21 16 16 19 23 19 23 26 27 26 27 8 17 30 9 21 9 21 4 4 4 28 28 28 22 22 14 27 14 27 23 24 29 30 29 30 16 54.0325 -60.1539 177.0359 -12.5996 104.0516 -132.2538 162.3505 -53.388 39.3937 -176.3448 -80.2036 64.0579 17.4948 -119.1058 44.6472 -52.6162 -177.3523 85.3843 -56.3041 48.2297 -111.6229 -19.268 66.2771 -55.7756 48.5964 45.6855 -56.5253 120.3458 22.888 14.6844 -82.7734 -128.5901 -24.0074 -22.1624 82.4203 97.7913 -4.4623 -78.7534 92.0644 -12.1687 -3.6712 -107.9043 95.642 -148.2817 -3.6823 -80.3735 96.4736 21.1797 -49.7292 49.4596 112.6692 8.7082 9.136 -94.8251 40.4368 -65.5418 -2.4926 -104.9435 97.2098 -5.241 66.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0325554620 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:-.6805,-1.3036,-.426;-.4196,-.3303,-1.4078;.0588,-2.4689,-.7173;-.1682,-.811,.832;-2.0886,-1.5267,-.3675;-2.3081,-2.239,.2335;-3.2263,.0979,-.0836;2.2314,1.0525,-.2791;2.1088,-2.4612,-.8574;-.3342,3.2666,.7528;.532,2.8423,.7129;2.5763,.3312,-1.8703;2.8555,-.5651,-1.5841;-.849,2.7235,1.3826;1.6677,.2036,-2.1582;1.9076,1.2189,.6348;1.0923,.7031,.6707;-3.5624,.9778,.1435;-3.095,1.5705,-.4783;3.0265,-2.1709,-.8007;3.129,-1.9005,.1309;-1.7938,2.4425,-1.4542;-1.3154,1.6404,-1.6826;-1.2609,2.8411,-.7343;-1.8478,1.4279,2.2273;-2.5713,1.3182,1.5696;-1.3093,.6449,2.0843;2.9183,-1.1394,1.8232;2.028,-1.4524,2.004;2.7697,-.2212,1.5294; 0.000000 1.406866 0.000000 1.410464 2.297661 0.000000 1.444986 2.304608 2.280513 0.000000 1.426839 2.301990 2.371008 2.374707 0.000000 1.989755 3.147027 2.561147 2.641407 0.957531 0.000000 2.926132 3.132796 4.216859 3.319105 2.003508 2.530741 0.000000 3.748632 3.195944 4.160819 3.234971 5.032147 5.630661 5.543990 0.000000 3.050596 3.352019 2.054728 3.280488 4.327955 4.555045 5.967415 3.563034 0.000000 4.732455 4.196831 5.933919 4.081672 5.225710 5.871740 4.370818 3.542526 6.431777 0.000000 4.467219 3.933023 5.520722 3.721663 5.207956 5.840888 4.721324 2.659980 5.751407 0.965372 0.000000 3.919885 3.102738 3.937980 4.017358 5.241338 5.906772 6.075919 1.780753 3.006959 4.895759 4.142198 0.000000 3.793448 3.288238 3.492479 3.878273 5.181627 5.724449 6.299151 2.170077 2.163550 5.506132 4.720753 0.981386 0.000000 4.417832 4.158969 5.674061 3.641303 4.760594 5.298650 3.833378 3.878526 6.375495 0.978097 1.539490 5.295085 5.774125 0.000000 3.284254 2.281442 3.436134 3.652574 4.506711 5.243490 5.316601 2.137621 2.997942 4.675861 4.061516 0.961648 1.526855 5.022121 0.000000 3.766529 3.462378 4.341205 2.909977 4.950979 5.467214 5.303676 0.983748 3.976188 3.038469 2.129219 2.740552 3.000835 3.228299 2.981474 0.000000 2.893551 2.770205 3.613325 1.976662 4.020939 4.517762 4.425552 1.523707 3.657936 2.934831 2.211791 2.965972 3.130708 2.891006 2.929700 0.965393 0.000000 3.719456 3.741004 5.072876 3.898017 2.950514 3.453859 0.968923 5.809679 6.707476 4.003840 4.534826 6.492871 6.823114 3.456154 5.766399 5.497251 4.692523 0.000000 3.754056 3.411044 5.130367 3.994337 3.258445 3.954498 1.530190 5.355286 6.593740 3.466177 4.023912 5.969758 6.418159 3.136371 5.232060 5.136961 4.427919 0.977896 0.000000 3.825492 3.953678 2.983733 3.836776 5.173657 5.434365 6.690166 3.360705 0.964188 6.578263 5.800466 2.758072 1.794881 6.613741 3.054046 3.847521 3.763712 7.363345 7.181548 0.000000 3.896035 4.174389 3.235523 3.542608 5.254693 5.448661 6.665521 3.113466 1.527059 6.251321 5.438480 3.047983 2.190720 6.226792 3.435443 3.387699 3.349320 7.284201 7.152438 0.975419 0.000000 4.040998 3.095024 5.300669 4.295847 4.125768 5.002929 3.070424 4.417605 6.295400 2.771318 3.203958 4.871231 5.538832 3.003152 4.182166 4.422754 3.983740 2.797453 1.845532 6.704127 6.753348 0.000000 3.263343 2.182196 4.439273 3.694438 3.515364 4.439263 2.930427 3.859486 5.406416 3.088405 3.255128 4.110391 4.719214 3.284219 3.345148 3.991929 3.494823 2.970261 2.149936 5.844325 5.964880 0.961404 0.000000 4.196507 3.349582 5.471609 4.121298 4.460629 5.276465 3.436758 3.950031 6.283644 1.803094 2.304086 4.723859 5.410146 2.159799 4.190601 3.813783 3.476032 3.088565 2.245907 6.595935 6.519401 0.980374 1.530994 0.000000 3.982934 4.283159 5.243162 3.127345 3.939576 4.199158 3.001575 4.802410 6.347763 2.801076 3.155587 6.129114 6.373414 1.841109 5.752450 4.084432 3.404824 2.735817 2.982657 6.773352 6.343622 3.819140 3.951716 3.333596 0.000000 3.798894 4.026532 5.146822 3.294307 3.475429 3.808927 2.156687 5.153140 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1.510240 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:-.217,-1.4911,.0354;-.0535,-.7202,1.2192;-1.4932,-2.1099,.0396;-.2346,-.5336,-1.0741;.8557,-2.4211,-.0872;.6383,-3.1219,-.7057;2.6642,-1.7917,-.0066;-1.2698,2.0286,.619;-3.1525,-1.1172,.2775;2.0807,2.6129,-.0478;1.119,2.7513,-.0718;-2.1372,1.1789,2.0002;-2.8426,.6988,1.5157;2.2542,2.0094,-.7998;-1.4586,.502,2.128;-.7839,2.1516,-.2263;-.4299,1.2645,-.3958;3.4615,-1.2332,-.025;3.3235,-.6209,.7268;-3.7568,-.3599,.3094;-3.5793,.1027,-.5332;2.4973,.6118,1.872;1.6229,.1992,1.8572;2.3964,1.4047,1.3015;2.389,.5091,-1.9164;2.9165,-.1018,-1.3549;1.5029,.1238,-1.8779;-2.6605,.8981,-1.9919;-1.9853,.2133,-2.0925;-2.1712,1.5992,-1.5221; 0.6076503 0.3773186 0.3308312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.01D-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 -7.29395744e-01 -1.01908207e+00 -6.78418080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.004392111 -0.001668782 -0.000539979 0.003774432 0.008582688 -0.005447600 0.005657638 -0.006705742 -0.001301063 0.003697049 0.005569438 0.007748756 -0.005632604 0.002727623 0.000185035 0.000191452 -0.002137328 0.001084598 0.001917536 -0.004923063 -0.001583055 0.000622762 0.000785154 -0.001173107 -0.005718936 -0.002094888 -0.000107679 -0.002096280 0.002875119 -0.001875729 0.004725848 -0.001770649 0.000462631 0.002355987 0.002399690 0.000423224 0.001125936 -0.001929498 -0.000622109 -0.000685901 -0.001125188 0.002620048 -0.004947970 -0.000722617 -0.001453291 0.000923796 0.003005040 0.001846059 -0.004299768 -0.003763770 -0.000299567 -0.001951373 0.001654491 0.002074788 -0.000148871 0.001521195 -0.002297712 0.002950876 0.000958540 -0.002211055 0.000901488 -0.000362036 0.002734696 -0.003692495 0.001729872 -0.000214580 0.003206096 -0.004817528 -0.001446014 0.001894342 0.001460543 0.000702725 0.000345075 0.003986993 0.001625870 -0.002218765 -0.000880256 -0.000436063 0.002894291 -0.005130067 -0.000853646 0.003322378 -0.001846335 -0.000604340 -0.004099431 -0.001102623 0.001112036 -0.000622476 0.003723983 -0.000153875 0.008582688 0.002956930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49865895835 -1012.49865971459 -0.000000756243 -1012.49865970382 0.000000010765 -1012.49865973053 -0.000000026705 -1012.49865973070 -0.000000000171 -1012.49865973078 -0.000000000081 -1012.49865973 6 1.009393181297e+03 -4.577074252665e+03 1.474910116117e+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) PT21038S Tue Aug 1 18:36:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.970675 -0.468982 -0.461470 -0.488244 -0.712368 0.253964 0.360202 0.424260 0.294977 -0.736151 0.346242 -0.686857 0.391806 0.375770 0.281406 -0.751817 0.296189 -0.741102 0.377530 -0.693250 0.385031 -0.679018 0.276546 0.407503 -0.665902 0.383267 0.266557 -0.629359 0.264315 0.358280 -1.00000 -24.55110 -24.55000 -24.54541 -19.02686 -19.02237 -19.01892 -19.01597 -19.01556 -19.00440 -19.00116 -18.99984 -18.99704 -6.75856 -1.10148 -1.05986 -1.05632 -0.92470 -0.91268 -0.91065 -0.90844 -0.90233 -0.89580 -0.89158 -0.88678 -0.87629 -0.48190 -0.43953 -0.43147 -0.43046 -0.42631 -0.42255 -0.41557 -0.41063 -0.40881 -0.40462 -0.39865 -0.39417 -0.34012 -0.33271 -0.32606 -0.31292 -0.30375 -0.30208 -0.29708 -0.29396 -0.29298 -0.28406 -0.28131 -0.27962 -0.27054 -0.26741 -0.25243 -0.22565 -0.21920 -0.21754 -0.21495 -0.20641 -0.20565 -0.19918 -0.19561 -0.18834 0.08313 0.10648 0.12207 0.12302 0.17129 0.17385 0.17756 0.18565 0.18732 0.21733 0.21932 0.22199 0.22812 0.22989 0.23703 0.23985 0.24423 0.25788 0.25996 0.26891 0.27159 0.27581 0.28108 0.28368 0.29006 0.29252 0.30087 0.30806 0.31123 0.31670 0.31931 0.32332 0.32821 0.33510 0.33698 0.34055 0.34406 0.34608 0.35031 0.35767 0.36035 0.36471 0.36804 0.36897 0.37238 0.37915 0.38243 0.38863 0.39287 0.40397 0.40605 0.40902 0.42486 0.42698 0.43703 0.43932 0.46463 0.47500 0.49304 0.49996 0.52407 0.53334 0.53576 0.56543 0.57243 0.58163 0.58749 0.60001 0.60741 0.60833 0.61626 0.62629 0.63279 0.63590 0.64167 0.65033 0.65764 0.66504 0.66725 0.67976 0.68201 0.70043 0.70314 0.71516 0.72178 0.72878 0.74683 0.75436 0.76364 0.76956 0.78865 0.81170 0.83394 0.88583 1.04911 1.06104 1.06840 1.07198 1.08020 1.08369 1.09151 1.10083 1.10988 1.11141 1.12117 1.12470 1.12819 1.14000 1.14191 1.14665 1.15363 1.16516 1.17647 1.18027 1.18533 1.18873 1.21149 1.21432 1.22793 1.23565 1.24403 1.24885 1.27379 1.34260 1.34996 1.35490 1.36513 1.37331 1.39739 1.41002 1.41261 1.42185 1.44146 1.44798 1.45508 1.46759 1.48024 1.48295 1.49000 1.49705 1.49854 1.52407 1.52875 1.53428 1.54303 1.54366 1.56240 1.56409 1.57397 1.58934 1.59497 1.60077 1.60594 1.62109 1.62790 1.63890 1.64747 1.66053 1.67349 1.68197 1.70485 1.72164 1.72639 1.75392 1.75858 1.77226 1.80056 1.81215 1.82322 1.85592 1.86470 1.87090 1.87435 1.88956 1.89889 1.91657 1.93752 1.95094 2.14508 2.14830 2.18145 2.22077 2.23469 2.24021 2.26651 2.27858 2.30635 2.31948 2.33338 2.34699 2.35943 2.37824 2.39454 2.41133 2.44069 2.44301 2.46180 2.46795 2.49134 2.50652 2.53577 2.68749 2.70187 2.72398 2.74110 2.76307 2.76915 2.78976 2.79299 2.79919 2.84228 2.85165 2.86127 2.86882 2.87736 2.89390 2.91267 2.93555 3.17703 3.18840 3.20432 3.21871 3.22196 3.23284 3.24107 3.24342 3.24652 3.25521 3.25871 3.26113 3.27265 3.27460 3.27761 3.29278 3.30238 3.32672 3.34192 3.44091 3.45373 3.45834 3.45902 3.46749 3.47261 3.48554 3.49795 3.62315 3.77045 3.79335 3.80954 3.81970 3.82200 3.84926 3.87396 3.88682 3.89133 3.90760 3.91633 3.92212 3.95201 3.96414 3.97042 3.97713 3.99704 4.01440 4.02021 4.02702 4.02842 4.04202 4.04811 4.05075 4.06456 4.08093 4.19318 4.30219 4.31751 4.45195 4.74296 4.77079 5.11927 5.13508 5.14201 5.14252 5.15180 5.16406 5.17303 5.20778 5.24204 5.40378 5.45806 5.46606 5.49856 5.51609 5.53495 5.55429 5.57170 5.60078 5.67903 5.72784 5.75784 5.76116 5.77953 5.79450 5.79759 5.80692 5.85006 6.42496 6.48874 6.50989 6.58406 6.62427 6.63538 6.68251 6.71442 6.75291 14.64849 50.00354 50.01406 50.02385 50.02603 50.03288 50.04195 50.04590 50.04851 50.07963 66.94714 66.95365 66.97105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.990050 -0.478844 -0.469593 -0.495487 -0.713385 0.266859 0.357186 0.407458 0.290147 -0.730273 0.351292 -0.675330 0.379498 0.365880 0.286957 -0.744731 0.305193 -0.723111 0.364136 -0.675825 0.365561 -0.672981 0.279564 0.394388 -0.664025 0.367072 0.276619 -0.612295 0.275736 0.332284 -1.00000 -8.06230944e-01 -1.25497649e+00 -5.11489352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0492 -3.1898 -1.3001 4.0081 -139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400 -25.4270 13.9475 11.4795 -1.5849 0.2561 3.1400 -9.9137 -49.9990 -0.1356 -21.7129 -3.0402 -1.5527 -5.4456 -28.9470 -14.1274 1.3220 -3196.6803 -1273.8733 -937.1738 49.1836 2.7094 -67.7410 43.4027 -5.4964 -5.2292 -727.3802 -713.6739 -351.0502 1.5536 -1.6953 24.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4986597 8.099E-9 1.674E-5 -8.8923017,1.6219816,7.2703202,13.9418994,1.7147924,-3.3391311 C01 [X(B1F3H17O9)] -0.0298414 -1.5691966 0.1527324 -0.000068748 0.000001267 0.000026649 0.000005577 0.000010344 -0.000015588 0.000016635 -0.000024371 -0.000003832 0.000011800 -0.000011762 0.000001755 0.000035661 0.000027044 -0.000012749 -0.000003431 -0.000002212 0.000002426 0.000011722 -0.000012347 0.000008815 -0.000017580 0.000027989 0.000017786 -0.000005630 0.000021851 0.000039673 -0.000007625 -0.000008601 -0.000016748 -0.000005438 0.000008835 0.000008765 -0.000004778 -0.000006482 -0.000030630 -0.000003106 -0.000011104 0.000013547 0.000008247 -0.000001289 0.000000413 0.000007857 -0.000003122 -0.000005193 0.000038840 -0.000036169 0.000004808 -0.000022004 0.000021397 -0.000022885 -0.000003783 0.000006665 -0.000002378 -0.000016693 0.000005326 0.000006338 0.000013605 0.000012676 -0.000035888 -0.000004953 -0.000027170 0.000002112 0.000006393 -0.000014212 -0.000002765 0.000003109 0.000009956 -0.000004499 0.000008643 0.000003034 0.000014836 -0.000006601 0.000001208 -0.000000901 -0.000000057 -0.000007346 -0.000000307 0.000005822 0.000007847 -0.000000398 0.000018451 0.000008997 -0.000020825 -0.000000629 0.000004497 0.000002838 -0.000021308 -0.000012747 0.000024827 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:-.623,-1.2539,-.3718;-.3065,-.2684,-1.347;.1021,-2.443,-.64;-.1086,-.7446,.9027;-2.0329,-1.4555,-.3289;-2.252,-2.2829,.1052;-3.1944,.0492,-.0837;2.2063,1.1608,-.3278;2.0391,-2.4809,-.8451;-.2853,3.2894,.8004;.593,2.8764,.7491;2.4966,.3234,-1.9392;2.8095,-.558,-1.6424;-.7804,2.7211,1.4262;1.5609,.1715,-2.1301;1.8477,1.3276,.5719;1.0601,.7618,.5921;-3.5532,.9276,.1346;-3.0828,1.5222,-.4854;2.9608,-2.187,-.785;3.0466,-1.9112,.1488;-1.6871,2.3379,-1.4342;-1.1845,1.5283,-1.5985;-1.1806,2.7935,-.727;-1.7455,1.3219,2.218;-2.5083,1.242,1.6026;-1.2169,.5404,2.0061;2.6816,-1.1079,1.8299;1.7389,-1.3208,1.8592;2.6704,-.1678,1.5697; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF23 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:-.623,-1.2539,-.3718;-.3065,-.2684,-1.347;.1021,-2.443,-.64;-.1086,-.7446,.9027;-2.0329,-1.4555,-.3289;-2.252,-2.2829,.1052;-3.1944,.0492,-.0837;2.2063,1.1608,-.3278;2.0391,-2.4809,-.8451;-.2853,3.2894,.8004;.593,2.8764,.7491;2.4966,.3234,-1.9392;2.8095,-.558,-1.6424;-.7804,2.7211,1.4262;1.5609,.1715,-2.1301;1.8477,1.3276,.5719;1.0601,.7618,.5921;-3.5532,.9276,.1346;-3.0828,1.5222,-.4854;2.9608,-2.187,-.785;3.0466,-1.9112,.1488;-1.6871,2.3379,-1.4342;-1.1845,1.5283,-1.5985;-1.1806,2.7935,-.727;-1.7455,1.3219,2.218;-2.5083,1.242,1.6026;-1.2169,.5403,2.0061;2.6816,-1.1079,1.8299;1.7389,-1.3208,1.8592;2.6704,-.1678,1.5697; Optimization acidity/ CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.4221 1.4183 1.4657 1.4249 1.9482 1.9317 0.9597 1.9166 0.9737 1.839 0.9828 0.9693 0.9719 0.9797 1.8385 2.0011 0.9813 0.9669 1.847 1.8751 0.97 1.9771 0.9794 1.8291 1.8745 0.9775 1.8985 0.9669 0.9819 0.9833 0.967 0.9669 0.9755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 12 3 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 18 9 9 13 19 19 23 14 14 26 21 21 29 16 1 1 1 1 1 1 3 4 5 5 5 8 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 30 3 4 5 4 5 5 9 17 6 7 7 16 20 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 22 13 21 21 23 24 24 26 27 27 29 30 30 28 109.7248 106.1019 109.8089 106.0469 113.1358 111.7313 122.9884 110.0935 111.1911 119.4992 118.7309 159.5562 158.9119 104.1213 106.3584 97.3597 154.1785 101.2049 95.2655 103.1379 116.1846 102.4957 100.4746 86.5903 143.284 83.4595 161.7135 103.2199 97.1542 97.4389 160.4284 99.2526 103.1892 101.6445 96.2372 102.7894 104.0524 101.2849 103.2527 102.7785 96.9596 100.0108 102.0607 150.2656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 20 10 18 5 12 10 20 10 18 7 13 14 21 24 26 7 13 14 21 24 26 18 20 25 28 22 25 18 20 25 28 22 25 11 1 2 1 1 1 11 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.352 164.6687 162.3251 168.3678 164.9641 183.3171 185.3655 183.3828 185.4221 174.1768 173.4133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 16 16 12 12 12 3 3 14 24 11 11 14 14 11 11 24 24 10 10 10 8 8 15 15 8 11 30 8 11 17 7 26 7 7 19 19 18 18 9 9 13 13 21 29 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 28 28 3 3 3 4 4 4 5 5 5 5 5 5 9 17 18 18 18 18 12 12 16 16 16 20 20 11 11 22 22 22 22 25 25 25 25 16 16 16 20 20 20 20 17 17 17 30 30 30 19 19 25 25 25 25 22 22 28 28 28 28 30 30 9 9 9 17 17 17 6 7 6 7 6 7 20 16 19 26 19 26 13 15 11 17 30 13 21 16 16 19 23 19 23 26 27 26 27 8 17 30 9 21 9 21 4 4 4 28 28 28 22 22 14 27 14 27 23 24 29 30 29 30 16 16 54.0325 -60.1539 177.0359 -12.5996 104.0516 -132.2538 162.3505 -53.388 39.3937 -176.3448 -80.2036 64.0579 17.4948 -119.1058 44.6472 -52.6162 -177.3523 85.3843 -56.3041 48.2297 -111.6229 -19.268 66.2771 -55.7756 48.5964 45.6855 -56.5253 120.3458 22.888 14.6844 -82.7734 -128.5901 -24.0074 -22.1624 82.4203 97.7913 -4.4623 -78.7534 92.0644 -12.1687 -3.6712 -107.9043 95.642 -148.2817 -3.6823 -80.3735 96.4736 21.1797 -49.7292 49.4596 112.6692 8.7082 9.136 -94.8251 40.4368 -65.5418 -2.4926 -104.9435 97.2098 -5.241 66.1044 -33.3078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00049 0.00064 0.00078 0.00086 0.00099 0.00118 0.00240 0.00280 0.00286 0.00353 0.00358 0.00396 0.00512 0.00590 0.00626 0.00705 0.00750 0.00841 0.00879 0.00913 0.00950 0.00975 0.01110 0.01246 0.01328 0.01353 0.01393 0.01463 0.01500 0.01557 0.01688 0.01757 0.01848 0.02001 0.02048 0.02150 0.02217 0.02254 0.02310 0.02471 0.02548 0.02586 0.02770 0.02916 0.03130 0.03627 0.04413 0.04752 0.04992 0.05285 0.05837 0.06527 0.06924 0.07686 0.07972 0.08496 0.09562 0.09854 0.10165 0.11411 0.13699 0.17192 0.19389 0.24519 0.26986 0.37795 0.43721 0.44285 0.44486 0.44624 0.45261 0.46407 0.46679 0.47600 0.48136 0.48861 0.50400 0.51290 0.51637 0.51743 0.51984 0.52098 0.54671 Angle between quadratic step and forces= 70.30 degrees. 1 2 3 0.00146886 0.00000557 0.00000000 0.00001202 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68746 2.68020 2.76973 2.69269 3.68158 3.65030 1.81349 3.62183 1.83993 3.47526 1.85722 1.83176 1.83657 1.85131 3.47433 3.78162 1.85434 1.82720 3.49038 3.54343 1.83307 3.73609 1.85073 3.45649 3.54225 1.84720 3.58770 1.82726 1.85561 1.85811 1.82743 1.82723 1.84351 1.91506 1.85183 1.91653 1.85087 1.97459 1.95008 2.14655 1.92149 1.94065 2.08565 2.07225 2.78478 2.77354 1.81726 1.85631 1.69925 2.69092 1.76636 1.66270 1.80010 2.02780 1.78889 1.75361 1.51129 2.50078 1.45664 2.82243 1.80153 1.69566 1.70063 2.80000 1.73228 1.80099 1.77403 1.67966 1.79401 1.81606 1.76775 1.80210 1.79382 1.69226 1.74552 1.78130 2.62263 2.86470 2.86848 2.87401 2.83311 2.93857 2.87917 3.19949 3.23524 3.20063 3.23623 3.03996 3.02663 0.94305 -1.04988 3.08986 -0.21990 1.81604 -2.30826 2.83355 -0.93180 0.68755 -3.07780 -1.39982 1.11802 0.30534 -2.07879 0.77924 -0.91833 -3.09538 1.49024 -0.98269 0.84177 -1.94819 -0.33629 1.15675 -0.97347 0.84817 0.79736 -0.98655 2.10043 0.39947 0.25629 -1.44467 -2.24432 -0.41901 -0.38681 1.43850 1.70678 -0.07788 -1.37451 1.60683 -0.21238 -0.06407 -1.88328 1.66927 -2.58800 -0.06427 -1.40278 1.68378 0.36966 -0.86794 0.86323 1.96645 0.15199 0.15945 -1.65501 0.70576 -1.14392 -0.04350 -1.83161 1.69663 -0.09147 1.15374 -0.58133 0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00019 -0.00020 -0.00011 -0.00224 0.00165 0.00001 -0.00136 0.00006 0.00241 -0.00013 0.00006 -0.00007 0.00004 -0.00076 0.00194 0.00007 -0.00005 -0.00103 -0.00076 0.00001 -0.00248 -0.00005 -0.00014 0.00112 -0.00004 0.00094 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00005 -0.00006 0.00000 -0.00002 -0.00006 0.00019 -0.00181 -0.00191 0.00001 0.00060 -0.00060 -0.00137 0.00325 0.00011 0.00052 0.00015 -0.00112 -0.00165 0.00012 -0.00008 0.00037 -0.00005 0.00217 -0.00102 -0.00247 0.00176 -0.00287 -0.00014 -0.00044 0.00011 -0.00093 0.00014 -0.00022 0.00137 0.00077 -0.00020 0.00004 0.00026 -0.00045 0.00005 0.00018 -0.00057 -0.00012 0.00188 0.00060 0.00068 0.00020 -0.00153 0.00045 0.00021 -0.00059 -0.00055 0.00040 0.00018 -0.00009 -0.00013 0.00097 0.00108 0.00090 0.00089 0.00079 0.00082 -0.00125 -0.00147 -0.00115 -0.00137 -0.00121 -0.00143 -0.00491 -0.00709 0.00138 0.00125 0.00179 0.00166 0.00270 0.00240 -0.00267 -0.00376 -0.00149 0.00308 0.00451 0.00272 0.00235 0.00107 0.00024 0.00079 -0.00003 -0.00077 -0.00075 -0.00021 -0.00019 -0.00090 -0.00037 -0.00306 -0.00176 -0.00179 -0.00177 -0.00180 0.00795 0.00810 0.00535 0.00138 0.00334 0.00145 0.00147 0.00102 -0.00071 -0.00030 -0.00054 -0.00013 -0.00082 -0.00104 0.00224 0.00244 0.00236 0.00256 -0.00317 -0.00319 0.00011 0.00019 -0.00020 -0.00011 -0.00223 0.00165 0.00001 -0.00136 0.00006 0.00241 -0.00013 0.00006 -0.00007 0.00004 -0.00076 0.00194 0.00007 -0.00005 -0.00103 -0.00076 0.00001 -0.00248 -0.00005 -0.00014 0.00112 -0.00004 0.00093 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00005 -0.00006 0.00000 -0.00002 -0.00006 0.00019 -0.00181 -0.00191 0.00001 0.00060 -0.00060 -0.00138 0.00325 0.00011 0.00052 0.00015 -0.00112 -0.00164 0.00012 -0.00008 0.00037 -0.00005 0.00218 -0.00101 -0.00248 0.00176 -0.00288 -0.00014 -0.00044 0.00011 -0.00093 0.00013 -0.00022 0.00137 0.00077 -0.00020 0.00004 0.00026 -0.00045 0.00005 0.00018 -0.00057 -0.00012 0.00187 0.00060 0.00067 0.00020 -0.00153 0.00045 0.00021 -0.00059 -0.00055 0.00040 0.00018 -0.00009 -0.00013 0.00097 0.00108 0.00089 0.00089 0.00079 0.00082 -0.00125 -0.00147 -0.00114 -0.00137 -0.00121 -0.00143 -0.00491 -0.00709 0.00138 0.00125 0.00179 0.00166 0.00270 0.00240 -0.00267 -0.00376 -0.00149 0.00308 0.00451 0.00273 0.00235 0.00106 0.00024 0.00079 -0.00003 -0.00077 -0.00075 -0.00021 -0.00019 -0.00090 -0.00036 -0.00306 -0.00176 -0.00179 -0.00177 -0.00180 0.00794 0.00810 0.00534 0.00138 0.00334 0.00145 0.00147 0.00102 -0.00071 -0.00030 -0.00054 -0.00013 -0.00082 -0.00103 0.00224 0.00244 0.00236 0.00256 -0.00317 -0.00319 2.68757 2.68039 2.76952 2.69258 3.67935 3.65195 1.81350 3.62047 1.83999 3.47767 1.85710 1.83182 1.83650 1.85135 3.47357 3.78356 1.85441 1.82716 3.48935 3.54267 1.83308 3.73362 1.85068 3.45635 3.54337 1.84716 3.58863 1.82724 1.85564 1.85812 1.82744 1.82719 1.84355 1.91501 1.85177 1.91653 1.85084 1.97453 1.95027 2.14474 1.91958 1.94066 2.08626 2.07164 2.78340 2.77679 1.81737 1.85682 1.69940 2.68980 1.76471 1.66281 1.80002 2.02817 1.78883 1.75579 1.51028 2.49830 1.45840 2.81956 1.80139 1.69522 1.70074 2.79907 1.73242 1.80077 1.77540 1.68043 1.79382 1.81609 1.76801 1.80165 1.79387 1.69244 1.74494 1.78118 2.62450 2.86530 2.86916 2.87421 2.83157 2.93902 2.87938 3.19890 3.23468 3.20103 3.23640 3.03987 3.02651 0.94402 -1.04880 3.09075 -0.21902 1.81683 -2.30745 2.83230 -0.93327 0.68641 -3.07916 -1.40103 1.11659 0.30043 -2.08588 0.78062 -0.91707 -3.09359 1.49190 -0.97999 0.84417 -1.95086 -0.34005 1.15526 -0.97039 0.85268 0.80009 -0.98420 2.10150 0.39971 0.25709 -1.44470 -2.24509 -0.41976 -0.38702 1.43832 1.70588 -0.07824 -1.37757 1.60506 -0.21418 -0.06584 -1.88508 1.67721 -2.57991 -0.05893 -1.40140 1.68712 0.37110 -0.86647 0.86425 1.96574 0.15169 0.15891 -1.65514 0.70493 -1.14496 -0.04127 -1.82917 1.69899 -0.08891 1.15057 -0.58452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.006188 0.001470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.515891e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.3061831377 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) -0.0338876175 0.000000 1.422142 0.000000 1.418299 2.322835 0.000000 1.465676 2.308007 2.304131 0.000000 1.424913 2.329444 2.372775 2.392719 0.000000 1.984923 3.154663 2.474376 2.756191 0.959659 0.000000 2.897107 3.168060 4.169793 3.335438 1.916592 2.522407 0.000000 3.719907 3.065226 4.184824 3.240874 4.981575 5.650039 5.519298 0.000000 2.969172 3.263216 1.948208 3.268317 4.230710 4.399484 5.862598 3.682016 0.000000 4.704200 4.155674 5.923269 4.039103 5.181037 5.949887 4.443278 3.465848 6.434770 0.000000 4.449124 3.884945 5.519709 3.691526 5.179084 5.926799 4.799016 2.589632 5.773519 0.971873 0.000000 3.830991 2.925431 3.882607 4.000461 5.125815 5.789749 5.992064 1.839026 3.044739 4.903196 4.167583 0.000000 3.725733 3.143370 3.447975 3.876565 5.097085 5.625698 6.232590 2.246385 2.219650 5.508882 4.735817 0.981274 0.000000 4.365587 4.105196 5.631721 3.568801 4.700318 5.380559 3.904588 3.798964 6.337917 0.979671 1.539116 5.273896 5.749532 0.000000 3.145366 2.072227 3.344357 3.581110 4.336773 5.055623 5.178371 2.154834 2.985875 4.660163 4.067322 0.966915 1.526153 4.962825 0.000000 3.695822 3.296968 4.328243 2.868877 4.859658 5.482797 5.242766 0.982801 4.068060 2.906973 2.001150 2.781192 3.063301 3.094980 2.952863 0.000000 2.797287 2.586319 3.564643 1.931653 3.915501 4.525142 4.366335 1.522949 3.679512 2.870935 2.171321 2.943351 3.129790 2.814652 2.830148 0.970019 0.000000 3.688033 3.763868 5.032091 3.905272 2.864496 3.464286 0.973651 5.782731 6.622001 4.086541 4.622309 6.423808 6.771193 3.545786 5.643998 5.433277 4.638840 0.000000 3.710849 3.414170 5.088216 3.988842 3.161222 3.939217 1.530781 5.303827 6.510571 3.549974 4.107248 5.888996 6.354975 3.223767 5.108190 5.046364 4.347754 0.979366 0.000000 3.726245 3.830388 2.873859 3.788149 5.067578 5.289141 6.586247 3.462033 0.969327 6.560582 5.796404 2.801707 1.847029 6.555595 3.054765 3.928427 3.768870 7.278621 7.097386 0.000000 3.764128 4.022344 3.094408 3.447374 5.122209 5.311775 6.545745 3.220274 1.525607 6.210632 5.413121 3.107369 2.257396 6.142966 3.426158 3.479391 3.359671 7.184403 7.054056 0.977496 0.000000 3.893854 2.950664 5.166099 4.177788 3.966246 4.903082 3.055082 4.215234 6.119778 2.804195 3.202396 4.670774 5.352481 3.025007 3.965698 4.188021 3.759907 2.816435 1.874480 6.519083 6.554993 0.000000 3.092079 2.015536 4.283131 3.546735 3.351829 4.308949 2.919167 3.639731 5.199303 3.108795 3.238550 3.888243 4.506350 3.276422 3.108198 3.734332 3.228727 2.995826 2.200568 5.625720 5.725858 0.966943 0.000000 4.101034 3.244035 5.391987 4.040113 4.351843 5.254472 3.464038 3.781079 6.180555 1.838537 2.308952 4.592689 5.290749 2.191216 4.044683 3.606450 3.299779 3.138866 2.300612 6.477630 6.385146 0.981948 1.536324 0.000000 3.821252 4.160442 5.075104 2.946197 3.779307 4.208929 3.002795 4.703662 6.177954 2.830676 3.169029 6.022871 6.259850 1.875103 5.582303 3.952363 3.290712 2.786264 3.022711 6.593957 6.139947 3.791297 3.863015 3.340225 0.000000 3.698925 3.978639 5.042066 3.192921 3.351564 3.838298 2.176504 5.095182 6.366265 3.126841 3.608019 6.199767 6.484563 2.281319 5.624742 4.477104 3.739651 1.829095 2.183711 6.882549 6.550756 3.331330 3.475861 3.097861 0.983268 0.000000 3.037536 3.567442 4.200291 2.024134 3.178278 3.557467 2.918725 4.189412 5.278164 3.143080 3.211422 5.422468 5.543557 2.298379 4.996121 3.474053 2.689494 3.018336 3.263934 5.716870 5.257125 3.909981 3.737712 3.542250 0.967035 1.524006 0.000000 3.973522 4.441416 3.812748 2.962599 5.196892 5.356823 6.287140 3.166805 3.074626 5.403603 4.626633 4.035969 3.517915 5.177874 4.309832 2.865300 2.767167 6.774196 6.745866 2.842549 1.898527 6.450828 5.800912 6.056010 5.065033 5.701632 4.236353 0.000000 3.249605 3.945965 3.191363 2.158703 4.362566 4.464207 5.476180 3.340602 2.957917 5.145060 4.490182 4.207776 3.740268 4.782358 4.263025 2.946687 2.530441 6.002891 6.068601 3.039008 2.232537 5.997412 5.349668 5.669068 4.387876 4.967031 3.496001 0.966927 0.000000 3.974315 4.168831 4.081167 2.915510 5.232936 5.554106 6.097220 2.362443 3.402987 4.613017 3.775749 3.547419 3.238768 4.502709 3.877484 1.977055 2.100664 6.480093 6.338663 3.115513 2.280351 5.855690 5.270160 5.373446 4.705281 5.367194 3.975308 0.975543 1.510240 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:-.217,-1.4911,.0354;-.0535,-.7202,1.2192;-1.4932,-2.1099,.0396;-.2346,-.5336,-1.0741;.8557,-2.4211,-.0872;.6383,-3.1219,-.7057;2.6642,-1.7917,-.0066;-1.2698,2.0286,.619;-3.1525,-1.1172,.2775;2.0807,2.6129,-.0478;1.119,2.7513,-.0718;-2.1372,1.1789,2.0002;-2.8426,.6988,1.5157;2.2542,2.0094,-.7998;-1.4586,.502,2.128;-.7839,2.1516,-.2263;-.4299,1.2645,-.3958;3.4615,-1.2332,-.025;3.3235,-.6209,.7268;-3.7568,-.3599,.3094;-3.5793,.1027,-.5332;2.4973,.6118,1.872;1.6229,.1992,1.8572;2.3964,1.4047,1.3015;2.389,.5091,-1.9164;2.9165,-.1018,-1.3549;1.5029,.1238,-1.8779;-2.6605,.8981,-1.9919;-1.9853,.2133,-2.0925;-2.1712,1.5992,-1.5221; 0.6076503 0.3773186 0.3308312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.01D-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 -1012.49865973081 -1012.49865973 1 1.009393174272e+03 -4.577074219117e+03 1.474910089595e+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 82.28% 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= 4.66D+01 1.36D+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= 3.79D+00 2.53D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.23D-02 1.89D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.31D-04 1.04D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.13D-07 3.42D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.56D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.36D-13 3.85D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.78D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.319 0.375 95.011 0.176 0.733 91.488 114.381 0.322 114.223 0.636 1.849 111.198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9209.700S Tue Aug 1 18:55:40 2023 -24.55110 -24.55000 -24.54541 -19.02686 -19.02237 -19.01892 -19.01597 -19.01556 -19.00440 -19.00116 -18.99984 -18.99704 -6.75856 -1.10148 -1.05986 -1.05632 -0.92470 -0.91267 -0.91065 -0.90844 -0.90233 -0.89580 -0.89158 -0.88678 -0.87629 -0.48190 -0.43953 -0.43147 -0.43046 -0.42631 -0.42255 -0.41557 -0.41063 -0.40881 -0.40462 -0.39865 -0.39417 -0.34012 -0.33271 -0.32606 -0.31292 -0.30375 -0.30208 -0.29708 -0.29396 -0.29298 -0.28406 -0.28131 -0.27962 -0.27054 -0.26741 -0.25243 -0.22565 -0.21920 -0.21754 -0.21495 -0.20641 -0.20565 -0.19918 -0.19561 -0.18834 0.08313 0.10648 0.12207 0.12302 0.17129 0.17385 0.17756 0.18565 0.18732 0.21733 0.21932 0.22199 0.22812 0.22989 0.23703 0.23985 0.24423 0.25788 0.25996 0.26891 0.27159 0.27581 0.28108 0.28368 0.29006 0.29252 0.30087 0.30806 0.31123 0.31670 0.31931 0.32332 0.32821 0.33510 0.33698 0.34055 0.34406 0.34608 0.35031 0.35767 0.36035 0.36471 0.36804 0.36897 0.37238 0.37915 0.38243 0.38863 0.39287 0.40397 0.40605 0.40902 0.42486 0.42698 0.43703 0.43932 0.46463 0.47500 0.49304 0.49996 0.52407 0.53334 0.53576 0.56543 0.57243 0.58163 0.58749 0.60001 0.60741 0.60833 0.61626 0.62629 0.63279 0.63590 0.64167 0.65033 0.65764 0.66504 0.66725 0.67976 0.68201 0.70043 0.70314 0.71516 0.72178 0.72878 0.74683 0.75436 0.76364 0.76956 0.78865 0.81170 0.83394 0.88583 1.04911 1.06104 1.06840 1.07198 1.08020 1.08369 1.09151 1.10083 1.10988 1.11141 1.12117 1.12470 1.12819 1.14000 1.14191 1.14665 1.15363 1.16516 1.17647 1.18027 1.18533 1.18873 1.21149 1.21432 1.22793 1.23565 1.24403 1.24885 1.27379 1.34260 1.34996 1.35490 1.36513 1.37330 1.39739 1.41002 1.41261 1.42185 1.44146 1.44798 1.45508 1.46759 1.48024 1.48295 1.49000 1.49705 1.49854 1.52407 1.52875 1.53428 1.54303 1.54366 1.56240 1.56409 1.57397 1.58934 1.59497 1.60077 1.60594 1.62109 1.62790 1.63890 1.64747 1.66053 1.67349 1.68197 1.70485 1.72164 1.72639 1.75392 1.75858 1.77226 1.80056 1.81215 1.82322 1.85592 1.86470 1.87090 1.87435 1.88956 1.89889 1.91657 1.93752 1.95094 2.14508 2.14830 2.18145 2.22077 2.23469 2.24021 2.26651 2.27858 2.30635 2.31948 2.33338 2.34699 2.35943 2.37824 2.39454 2.41133 2.44069 2.44301 2.46180 2.46795 2.49134 2.50652 2.53577 2.68749 2.70187 2.72398 2.74110 2.76307 2.76915 2.78976 2.79299 2.79919 2.84228 2.85165 2.86127 2.86882 2.87736 2.89390 2.91267 2.93555 3.17703 3.18840 3.20432 3.21871 3.22196 3.23284 3.24107 3.24342 3.24652 3.25521 3.25871 3.26113 3.27265 3.27460 3.27761 3.29278 3.30238 3.32672 3.34192 3.44091 3.45373 3.45834 3.45902 3.46749 3.47261 3.48554 3.49795 3.62315 3.77045 3.79335 3.80954 3.81970 3.82200 3.84926 3.87396 3.88682 3.89133 3.90760 3.91633 3.92212 3.95201 3.96414 3.97042 3.97713 3.99704 4.01440 4.02021 4.02702 4.02842 4.04202 4.04811 4.05075 4.06456 4.08093 4.19318 4.30219 4.31751 4.45195 4.74296 4.77079 5.11927 5.13508 5.14201 5.14252 5.15180 5.16406 5.17303 5.20778 5.24204 5.40378 5.45806 5.46606 5.49856 5.51609 5.53495 5.55429 5.57170 5.60078 5.67903 5.72784 5.75784 5.76116 5.77953 5.79450 5.79759 5.80692 5.85006 6.42496 6.48874 6.50989 6.58406 6.62427 6.63538 6.68251 6.71442 6.75291 14.64849 50.00354 50.01406 50.02385 50.02603 50.03288 50.04195 50.04590 50.04851 50.07963 66.94714 66.95365 66.97105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.990049 -0.478844 -0.469592 -0.495487 -0.713385 0.266859 0.357185 0.407458 0.290148 -0.730273 0.351292 -0.675330 0.379498 0.365880 0.286957 -0.744731 0.305193 -0.723111 0.364135 -0.675825 0.365562 -0.672981 0.279564 0.394389 -0.664026 0.367072 0.276619 -0.612294 0.275736 0.332284 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.990049 -0.478844 -0.469592 -0.495487 -0.446525 -0.013101 -0.008875 -0.032080 -0.001790 -0.020116 0.000972 -0.020335 -0.004275 -1.00000 -8.06230685e-01 -1.25497643e+00 -5.11489977e-01 1.00319122e+02 3.74684854e-01 9.50107147e+01 1.76499767e-01 7.33278824e-01 9.14875630e+01 -0.0009 -0.0007 0.0006 2.8231 3.3801 6.2972 33.1207 46.8109 54.8364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1166 46.8064 54.8329 62.0062 62.8558 66.6750 81.9848 86.1157 87.3061 118.0720 119.6658 129.1103 129.9105 147.1963 159.6952 174.5569 195.8606 204.8893 210.7446 213.5933 231.9318 236.3046 239.2545 244.0145 252.9798 341.8187 365.8084 375.1889 419.1957 433.2610 450.0533 462.3232 475.2621 479.7835 492.0119 509.9279 512.7110 536.5118 567.2923 577.0302 599.4964 616.1560 641.8988 661.7240 674.6551 680.7900 726.2274 735.0163 761.4104 776.5500 798.1439 832.0942 847.6147 894.9585 929.9569 1015.4005 1042.7711 1134.6237 1163.2375 1696.8072 1701.6317 1704.8792 1714.1902 1719.1841 1721.1240 1729.7448 1735.7456 3430.3853 3453.6956 3487.8168 3521.2781 3544.4479 3560.4367 3578.2260 3629.7848 3658.5213 3689.0019 3736.8013 3753.9319 3788.4219 3792.3551 3800.4729 3807.2644 3896.9264 7.5532 6.8600 7.5705 8.6650 10.3801 6.9784 8.2064 7.3120 6.9692 5.8492 7.4941 5.6544 8.1371 6.1244 6.8092 7.4105 7.0887 6.9242 1.6604 3.3610 6.8641 6.0998 7.1473 6.7998 6.4988 6.1154 1.7979 1.7886 1.0794 1.1180 1.0985 1.1601 1.7339 1.3492 1.8953 1.5544 3.1823 1.5850 1.0554 1.0641 1.0501 1.0673 1.0732 1.0521 1.0549 1.0574 1.2368 3.9663 1.0773 1.0696 1.0761 1.0637 1.0929 3.7431 3.0156 1.0672 1.0644 7.8700 2.0727 1.0756 1.0760 1.0748 1.0765 1.0715 1.0717 1.0720 1.0679 1.0616 1.0616 1.0628 1.0621 1.0603 1.0614 1.0606 1.0597 1.0691 1.0696 1.0649 1.0678 1.0661 1.0663 1.0668 1.0674 1.0655 0.0049 0.0089 0.0134 0.0196 0.0242 0.0183 0.0325 0.0319 0.0313 0.0480 0.0632 0.0555 0.0809 0.0782 0.1023 0.1330 0.1602 0.1713 0.0434 0.0903 0.2175 0.2007 0.2411 0.2385 0.2451 0.4210 0.1417 0.1483 0.1118 0.1236 0.1311 0.1461 0.2308 0.1830 0.2703 0.2381 0.4929 0.2688 0.2001 0.2087 0.2224 0.2387 0.2605 0.2714 0.2829 0.2888 0.3843 1.2625 0.3680 0.3800 0.4039 0.4339 0.4626 1.7664 1.5365 0.6483 0.6819 5.9694 1.6525 1.8246 1.8357 1.8406 1.8637 1.8660 1.8705 1.8898 1.8956 7.3604 7.4607 7.6173 7.7593 7.8486 7.9275 8.0012 8.2263 8.4313 8.5757 8.7615 8.8656 9.0151 9.0352 9.0781 9.1164 9.5335 1.1077 0.3711 0.2295 0.3014 0.3604 2.4529 1.1412 0.9774 0.4089 1.5470 1.9203 1.2841 1.7149 3.1143 2.4634 14.8292 4.7646 16.8473 60.0654 29.8465 25.3292 29.2225 35.4088 6.9387 23.3766 2.1319 36.1264 14.5409 9.6355 15.7065 1.7252 39.7175 8.3803 21.3424 3.9657 13.8147 17.7098 36.1940 54.0179 63.7990 42.0231 8.3628 197.5254 123.3556 122.9156 133.3435 33.3864 76.1704 324.2954 375.8224 324.8156 249.8235 186.6127 280.3729 370.0143 39.7758 9.4123 605.1467 190.1063 110.5109 127.4336 61.6940 142.1099 126.4154 53.8139 119.5213 30.6982 38.1678 322.5474 870.6276 744.3023 790.1509 94.2663 571.6216 258.7976 375.1054 145.0739 241.9107 199.4351 11.6595 507.0165 13.1532 288.5839 40.6709 -0.00 0.01 -0.14 -0.02 -0.02 -0.12 0.00 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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/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.3061831377 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) -0.0338876175 0.000000 1.422142 0.000000 1.418299 2.322835 0.000000 1.465676 2.308007 2.304131 0.000000 1.424913 2.329444 2.372775 2.392719 0.000000 1.984923 3.154663 2.474376 2.756191 0.959659 0.000000 2.897107 3.168060 4.169793 3.335438 1.916592 2.522407 0.000000 3.719907 3.065226 4.184824 3.240874 4.981575 5.650039 5.519298 0.000000 2.969172 3.263216 1.948208 3.268317 4.230710 4.399484 5.862598 3.682016 0.000000 4.704200 4.155674 5.923269 4.039103 5.181037 5.949887 4.443278 3.465848 6.434770 0.000000 4.449124 3.884945 5.519709 3.691526 5.179084 5.926799 4.799016 2.589632 5.773519 0.971873 0.000000 3.830991 2.925431 3.882607 4.000461 5.125815 5.789749 5.992064 1.839026 3.044739 4.903196 4.167583 0.000000 3.725733 3.143370 3.447975 3.876565 5.097085 5.625698 6.232590 2.246385 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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:-.217,-1.4911,.0354;-.0535,-.7202,1.2192;-1.4932,-2.1099,.0396;-.2346,-.5336,-1.0741;.8557,-2.4211,-.0872;.6383,-3.1219,-.7057;2.6642,-1.7917,-.0066;-1.2698,2.0286,.619;-3.1525,-1.1172,.2775;2.0807,2.6129,-.0478;1.119,2.7513,-.0718;-2.1372,1.1789,2.0002;-2.8426,.6988,1.5157;2.2542,2.0094,-.7998;-1.4586,.502,2.128;-.7839,2.1516,-.2263;-.4299,1.2645,-.3958;3.4615,-1.2332,-.025;3.3235,-.6209,.7268;-3.7568,-.3599,.3094;-3.5793,.1027,-.5332;2.4973,.6118,1.872;1.6229,.1992,1.8572;2.3964,1.4047,1.3015;2.389,.5091,-1.9164;2.9165,-.1018,-1.3549;1.5029,.1238,-1.8779;-2.6605,.8981,-1.9919;-1.9853,.2133,-2.0925;-2.1712,1.5992,-1.5221; 0.6076503 0.3773186 0.3308312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.01D-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 -1012.49865973078 -1012.49865973 1 1.009393185622e+03 -4.577074227666e+03 1.474910086793e+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. PT87.100S Tue Aug 1 18:55:51 2023 -24.55110 -24.55000 -24.54541 -19.02686 -19.02237 -19.01892 -19.01597 -19.01556 -19.00440 -19.00116 -18.99984 -18.99704 -6.75856 -1.10148 -1.05986 -1.05632 -0.92470 -0.91268 -0.91065 -0.90844 -0.90233 -0.89580 -0.89158 -0.88678 -0.87629 -0.48190 -0.43953 -0.43147 -0.43046 -0.42631 -0.42255 -0.41557 -0.41063 -0.40881 -0.40462 -0.39865 -0.39417 -0.34012 -0.33271 -0.32606 -0.31292 -0.30375 -0.30208 -0.29708 -0.29396 -0.29298 -0.28406 -0.28131 -0.27962 -0.27054 -0.26741 -0.25243 -0.22565 -0.21920 -0.21754 -0.21495 -0.20641 -0.20565 -0.19918 -0.19561 -0.18834 0.08313 0.10648 0.12207 0.12302 0.17129 0.17385 0.17756 0.18565 0.18732 0.21733 0.21932 0.22199 0.22812 0.22989 0.23703 0.23985 0.24423 0.25788 0.25996 0.26891 0.27159 0.27581 0.28108 0.28368 0.29006 0.29252 0.30087 0.30806 0.31123 0.31670 0.31931 0.32332 0.32821 0.33510 0.33698 0.34055 0.34406 0.34608 0.35031 0.35767 0.36035 0.36471 0.36804 0.36897 0.37238 0.37915 0.38243 0.38863 0.39287 0.40397 0.40605 0.40902 0.42486 0.42698 0.43703 0.43932 0.46463 0.47500 0.49304 0.49996 0.52407 0.53334 0.53576 0.56543 0.57243 0.58163 0.58749 0.60001 0.60741 0.60833 0.61626 0.62629 0.63279 0.63590 0.64167 0.65033 0.65764 0.66504 0.66725 0.67976 0.68201 0.70043 0.70314 0.71516 0.72178 0.72878 0.74683 0.75436 0.76364 0.76956 0.78865 0.81170 0.83394 0.88583 1.04911 1.06104 1.06840 1.07198 1.08020 1.08369 1.09151 1.10083 1.10988 1.11141 1.12117 1.12470 1.12819 1.14000 1.14191 1.14665 1.15363 1.16516 1.17647 1.18027 1.18533 1.18873 1.21149 1.21432 1.22793 1.23565 1.24403 1.24885 1.27379 1.34260 1.34996 1.35490 1.36513 1.37331 1.39739 1.41002 1.41261 1.42185 1.44146 1.44798 1.45508 1.46759 1.48024 1.48295 1.49000 1.49705 1.49854 1.52407 1.52875 1.53428 1.54303 1.54366 1.56240 1.56409 1.57397 1.58934 1.59497 1.60077 1.60594 1.62109 1.62790 1.63890 1.64747 1.66053 1.67349 1.68197 1.70485 1.72164 1.72639 1.75392 1.75858 1.77226 1.80056 1.81215 1.82322 1.85592 1.86470 1.87090 1.87435 1.88956 1.89889 1.91657 1.93752 1.95094 2.14508 2.14830 2.18145 2.22077 2.23469 2.24021 2.26651 2.27858 2.30635 2.31948 2.33338 2.34699 2.35943 2.37824 2.39454 2.41133 2.44069 2.44301 2.46180 2.46795 2.49134 2.50652 2.53577 2.68749 2.70187 2.72398 2.74110 2.76307 2.76915 2.78976 2.79299 2.79919 2.84228 2.85165 2.86127 2.86882 2.87736 2.89390 2.91267 2.93555 3.17703 3.18840 3.20432 3.21871 3.22196 3.23284 3.24107 3.24342 3.24652 3.25521 3.25871 3.26113 3.27265 3.27460 3.27761 3.29278 3.30238 3.32672 3.34192 3.44091 3.45373 3.45834 3.45902 3.46749 3.47261 3.48554 3.49795 3.62315 3.77045 3.79335 3.80954 3.81970 3.82200 3.84926 3.87396 3.88682 3.89133 3.90760 3.91633 3.92212 3.95201 3.96414 3.97042 3.97713 3.99704 4.01440 4.02021 4.02702 4.02842 4.04202 4.04811 4.05075 4.06456 4.08093 4.19318 4.30219 4.31751 4.45195 4.74296 4.77079 5.11927 5.13508 5.14201 5.14252 5.15180 5.16406 5.17303 5.20778 5.24204 5.40378 5.45806 5.46606 5.49856 5.51609 5.53495 5.55429 5.57170 5.60078 5.67903 5.72784 5.75784 5.76116 5.77953 5.79450 5.79759 5.80692 5.85006 6.42496 6.48874 6.50989 6.58406 6.62427 6.63538 6.68251 6.71442 6.75291 14.64849 50.00354 50.01406 50.02385 50.02603 50.03288 50.04195 50.04590 50.04851 50.07963 66.94714 66.95365 66.97105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.990050 -0.478844 -0.469593 -0.495487 -0.713385 0.266859 0.357186 0.407458 0.290147 -0.730273 0.351292 -0.675330 0.379498 0.365880 0.286957 -0.744731 0.305193 -0.723111 0.364136 -0.675825 0.365561 -0.672981 0.279564 0.394388 -0.664025 0.367072 0.276619 -0.612295 0.275736 0.332284 -1.00000 -2.0492 -3.1898 -1.3001 4.0081 -139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400 -25.4270 13.9475 11.4795 -1.5849 0.2561 3.1400 -9.9138 -49.9990 -0.1356 -21.7129 -3.0402 -1.5527 -5.4456 -28.9470 -14.1274 1.3220 -3196.6803 -1273.8732 -937.1737 49.1836 2.7094 -67.7410 43.4027 -5.4964 -5.2292 -727.3802 -713.6739 -351.0502 1.5536 -1.6953 24.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF23 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986597 RMSD=3.300e-09 Dipole=-0.0298414,-1.5691967,0.1527318 Quadrupole=-8.8923046,1.6219848,7.2703197,13.9418997,1.7147927,-3.3391304 PG=C01 [X(B1F3H17O9)] 0 -0.6229786148 -1.2539351555 -0.3717638656 0 -0.3064863417 -0.2684372401 -1.3470152095 0 0.1020512748 -2.4430257978 -0.6400316531 0 -0.1085865642 -0.7445678454 0.9026587675 0 -2.0329085158 -1.4555120168 -0.3288642196 0 -2.25199661 -2.2828852118 0.1051851965 0 -3.1943644084 0.0492349474 -0.0837467918 0 2.2063383577 1.1607585013 -0.3278373248 0 2.0390680094 -2.480905485 -0.8450838392 0 -0.2853078926 3.2893699457 0.8003525617 0 0.5929766703 2.8764246859 0.74907835 0 2.4965834682 0.3233725491 -1.9392216587 0 2.8095438645 -0.5580294739 -1.6424301746 0 -0.7804408686 2.7211023791 1.4261882405 0 1.5609391415 0.1715488281 -2.1301230088 0 1.8477124304 1.3276091186 0.5718549456 0 1.0600927418 0.7617623022 0.5921073462 0 -3.5531536327 0.927629166 0.1346321058 0 -3.0828141546 1.5221571055 -0.4854285143 0 2.9608070457 -2.1869896307 -0.7850369441 0 3.0465787362 -1.9112053534 0.1488175153 0 -1.6870628135 2.3378672796 -1.4342022868 0 -1.1845252912 1.5282764649 -1.5985140686 0 -1.1806330235 2.7934510006 -0.7269577916 0 -1.7455360926 1.3219319202 2.2179733598 0 -2.5082751545 1.2419566394 1.6026293819 0 -1.216945354 0.5403502397 2.0061275951 0 2.6816116659 -1.1079450848 1.8298817906 0 1.7388500314 -1.3207551766 1.8592078358 0 2.6703616634 -0.1677974048 1.569728985 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:-.623,-1.2539,-.3718;-.3065,-.2684,-1.347;.1021,-2.443,-.64;-.1086,-.7446,.9027;-2.0329,-1.4555,-.3289;-2.252,-2.2829,.1052;-3.1944,.0492,-.0837;2.2063,1.1608,-.3278;2.0391,-2.4809,-.8451;-.2853,3.2894,.8004;.593,2.8764,.7491;2.4966,.3234,-1.9392;2.8095,-.558,-1.6424;-.7804,2.7211,1.4262;1.5609,.1715,-2.1301;1.8477,1.3276,.5719;1.0601,.7618,.5921;-3.5532,.9276,.1346;-3.0828,1.5222,-.4854;2.9608,-2.187,-.785;3.0466,-1.9112,.1488;-1.6871,2.3379,-1.4342;-1.1845,1.5283,-1.5985;-1.1806,2.7935,-.727;-1.7455,1.3219,2.218;-2.5083,1.242,1.6026;-1.2169,.5403,2.0061;2.6816,-1.1079,1.8299;1.7389,-1.3208,1.8592;2.6704,-.1678,1.5697; 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/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.3061831377 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) -0.0338876175 0.000000 1.422142 0.000000 1.418299 2.322835 0.000000 1.465676 2.308007 2.304131 0.000000 1.424913 2.329444 2.372775 2.392719 0.000000 1.984923 3.154663 2.474376 2.756191 0.959659 0.000000 2.897107 3.168060 4.169793 3.335438 1.916592 2.522407 0.000000 3.719907 3.065226 4.184824 3.240874 4.981575 5.650039 5.519298 0.000000 2.969172 3.263216 1.948208 3.268317 4.230710 4.399484 5.862598 3.682016 0.000000 4.704200 4.155674 5.923269 4.039103 5.181037 5.949887 4.443278 3.465848 6.434770 0.000000 4.449124 3.884945 5.519709 3.691526 5.179084 5.926799 4.799016 2.589632 5.773519 0.971873 0.000000 3.830991 2.925431 3.882607 4.000461 5.125815 5.789749 5.992064 1.839026 3.044739 4.903196 4.167583 0.000000 3.725733 3.143370 3.447975 3.876565 5.097085 5.625698 6.232590 2.246385 2.219650 5.508882 4.735817 0.981274 0.000000 4.365587 4.105196 5.631721 3.568801 4.700318 5.380559 3.904588 3.798964 6.337917 0.979671 1.539116 5.273896 5.749532 0.000000 3.145366 2.072227 3.344357 3.581110 4.336773 5.055623 5.178371 2.154834 2.985875 4.660163 4.067322 0.966915 1.526153 4.962825 0.000000 3.695822 3.296968 4.328243 2.868877 4.859658 5.482797 5.242766 0.982801 4.068060 2.906973 2.001150 2.781192 3.063301 3.094980 2.952863 0.000000 2.797287 2.586319 3.564643 1.931653 3.915501 4.525142 4.366335 1.522949 3.679512 2.870935 2.171321 2.943351 3.129790 2.814652 2.830148 0.970019 0.000000 3.688033 3.763868 5.032091 3.905272 2.864496 3.464286 0.973651 5.782731 6.622001 4.086541 4.622309 6.423808 6.771193 3.545786 5.643998 5.433277 4.638840 0.000000 3.710849 3.414170 5.088216 3.988842 3.161222 3.939217 1.530781 5.303827 6.510571 3.549974 4.107248 5.888996 6.354975 3.223767 5.108190 5.046364 4.347754 0.979366 0.000000 3.726245 3.830388 2.873859 3.788149 5.067578 5.289141 6.586247 3.462033 0.969327 6.560582 5.796404 2.801707 1.847029 6.555595 3.054765 3.928427 3.768870 7.278621 7.097386 0.000000 3.764128 4.022344 3.094408 3.447374 5.122209 5.311775 6.545745 3.220274 1.525607 6.210632 5.413121 3.107369 2.257396 6.142966 3.426158 3.479391 3.359671 7.184403 7.054056 0.977496 0.000000 3.893854 2.950664 5.166099 4.177788 3.966246 4.903082 3.055082 4.215234 6.119778 2.804195 3.202396 4.670774 5.352481 3.025007 3.965698 4.188021 3.759907 2.816435 1.874480 6.519083 6.554993 0.000000 3.092079 2.015536 4.283131 3.546735 3.351829 4.308949 2.919167 3.639731 5.199303 3.108795 3.238550 3.888243 4.506350 3.276422 3.108198 3.734332 3.228727 2.995826 2.200568 5.625720 5.725858 0.966943 0.000000 4.101034 3.244035 5.391987 4.040113 4.351843 5.254472 3.464038 3.781079 6.180555 1.838537 2.308952 4.592689 5.290749 2.191216 4.044683 3.606450 3.299779 3.138866 2.300612 6.477630 6.385146 0.981948 1.536324 0.000000 3.821252 4.160442 5.075104 2.946197 3.779307 4.208929 3.002795 4.703662 6.177954 2.830676 3.169029 6.022871 6.259850 1.875103 5.582303 3.952363 3.290712 2.786264 3.022711 6.593957 6.139947 3.791297 3.863015 3.340225 0.000000 3.698925 3.978639 5.042066 3.192921 3.351564 3.838298 2.176504 5.095182 6.366265 3.126841 3.608019 6.199767 6.484563 2.281319 5.624742 4.477104 3.739651 1.829095 2.183711 6.882549 6.550756 3.331330 3.475861 3.097861 0.983268 0.000000 3.037536 3.567442 4.200291 2.024134 3.178278 3.557467 2.918725 4.189412 5.278164 3.143080 3.211422 5.422468 5.543557 2.298379 4.996121 3.474053 2.689494 3.018336 3.263934 5.716870 5.257125 3.909981 3.737712 3.542250 0.967035 1.524006 0.000000 3.973522 4.441416 3.812748 2.962599 5.196892 5.356823 6.287140 3.166805 3.074626 5.403603 4.626633 4.035969 3.517915 5.177874 4.309832 2.865300 2.767167 6.774196 6.745866 2.842549 1.898527 6.450828 5.800912 6.056010 5.065033 5.701632 4.236353 0.000000 3.249605 3.945965 3.191363 2.158703 4.362566 4.464207 5.476180 3.340602 2.957917 5.145060 4.490182 4.207776 3.740268 4.782358 4.263025 2.946687 2.530441 6.002891 6.068601 3.039008 2.232537 5.997412 5.349668 5.669068 4.387876 4.967031 3.496001 0.966927 0.000000 3.974315 4.168831 4.081167 2.915510 5.232936 5.554106 6.097220 2.362443 3.402987 4.613017 3.775749 3.547419 3.238768 4.502709 3.877484 1.977055 2.100664 6.480093 6.338663 3.115513 2.280351 5.855690 5.270160 5.373446 4.705281 5.367194 3.975308 0.975543 1.510240 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:-.217,-1.4911,.0354;-.0535,-.7202,1.2192;-1.4932,-2.1099,.0396;-.2346,-.5336,-1.0741;.8557,-2.4211,-.0872;.6383,-3.1219,-.7057;2.6642,-1.7917,-.0066;-1.2698,2.0286,.619;-3.1525,-1.1172,.2775;2.0807,2.6129,-.0478;1.119,2.7513,-.0718;-2.1372,1.1789,2.0002;-2.8426,.6988,1.5157;2.2542,2.0094,-.7998;-1.4586,.502,2.128;-.7839,2.1516,-.2263;-.4299,1.2645,-.3958;3.4615,-1.2332,-.025;3.3235,-.6209,.7268;-3.7568,-.3599,.3094;-3.5793,.1027,-.5332;2.4973,.6118,1.872;1.6229,.1992,1.8572;2.3964,1.4047,1.3015;2.389,.5091,-1.9164;2.9165,-.1018,-1.3549;1.5029,.1238,-1.8779;-2.6605,.8981,-1.9919;-1.9853,.2133,-2.0925;-2.1712,1.5992,-1.5221; 0.6076503 0.3773186 0.3308312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.01D-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 -1012.49865973078 -1012.49865973 1 1.009393185622e+03 -4.577074227666e+03 1.474910086793e+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. PT4228.800S Tue Aug 1 19:05:54 2023 -24.55110 -24.55000 -24.54541 -19.02686 -19.02237 -19.01892 -19.01597 -19.01556 -19.00440 -19.00116 -18.99984 -18.99704 -6.75856 -1.10148 -1.05986 -1.05632 -0.92470 -0.91268 -0.91065 -0.90844 -0.90233 -0.89580 -0.89158 -0.88678 -0.87629 -0.48190 -0.43953 -0.43147 -0.43046 -0.42631 -0.42255 -0.41557 -0.41063 -0.40881 -0.40462 -0.39865 -0.39417 -0.34012 -0.33271 -0.32606 -0.31292 -0.30375 -0.30208 -0.29708 -0.29396 -0.29298 -0.28406 -0.28131 -0.27962 -0.27054 -0.26741 -0.25243 -0.22565 -0.21920 -0.21754 -0.21495 -0.20641 -0.20565 -0.19918 -0.19561 -0.18834 0.08313 0.10648 0.12207 0.12302 0.17129 0.17385 0.17756 0.18565 0.18732 0.21733 0.21932 0.22199 0.22812 0.22989 0.23703 0.23985 0.24423 0.25788 0.25996 0.26891 0.27159 0.27581 0.28108 0.28368 0.29006 0.29252 0.30087 0.30806 0.31123 0.31670 0.31931 0.32332 0.32821 0.33510 0.33698 0.34055 0.34406 0.34608 0.35031 0.35767 0.36035 0.36471 0.36804 0.36897 0.37238 0.37915 0.38243 0.38863 0.39287 0.40397 0.40605 0.40902 0.42486 0.42698 0.43703 0.43932 0.46463 0.47500 0.49304 0.49996 0.52407 0.53334 0.53576 0.56543 0.57243 0.58163 0.58749 0.60001 0.60741 0.60833 0.61626 0.62629 0.63279 0.63590 0.64167 0.65033 0.65764 0.66504 0.66725 0.67976 0.68201 0.70043 0.70314 0.71516 0.72178 0.72878 0.74683 0.75436 0.76364 0.76956 0.78865 0.81170 0.83394 0.88583 1.04911 1.06104 1.06840 1.07198 1.08020 1.08369 1.09151 1.10083 1.10988 1.11141 1.12117 1.12470 1.12819 1.14000 1.14191 1.14665 1.15363 1.16516 1.17647 1.18027 1.18533 1.18873 1.21149 1.21432 1.22793 1.23565 1.24403 1.24885 1.27379 1.34260 1.34996 1.35490 1.36513 1.37331 1.39739 1.41002 1.41261 1.42185 1.44146 1.44798 1.45508 1.46759 1.48024 1.48295 1.49000 1.49705 1.49854 1.52407 1.52875 1.53428 1.54303 1.54366 1.56240 1.56409 1.57397 1.58934 1.59497 1.60077 1.60594 1.62109 1.62790 1.63890 1.64747 1.66053 1.67349 1.68197 1.70485 1.72164 1.72639 1.75392 1.75858 1.77226 1.80056 1.81215 1.82322 1.85592 1.86470 1.87090 1.87435 1.88956 1.89889 1.91657 1.93752 1.95094 2.14508 2.14830 2.18145 2.22077 2.23469 2.24021 2.26651 2.27858 2.30635 2.31948 2.33338 2.34699 2.35943 2.37824 2.39454 2.41133 2.44069 2.44301 2.46180 2.46795 2.49134 2.50652 2.53577 2.68749 2.70187 2.72398 2.74110 2.76307 2.76915 2.78976 2.79299 2.79919 2.84228 2.85165 2.86127 2.86882 2.87736 2.89390 2.91267 2.93555 3.17703 3.18840 3.20432 3.21871 3.22196 3.23284 3.24107 3.24342 3.24652 3.25521 3.25871 3.26113 3.27265 3.27460 3.27761 3.29278 3.30238 3.32672 3.34192 3.44091 3.45373 3.45834 3.45902 3.46749 3.47261 3.48554 3.49795 3.62315 3.77045 3.79335 3.80954 3.81970 3.82200 3.84926 3.87396 3.88682 3.89133 3.90760 3.91633 3.92212 3.95201 3.96414 3.97042 3.97713 3.99704 4.01440 4.02021 4.02702 4.02842 4.04202 4.04811 4.05075 4.06456 4.08093 4.19318 4.30219 4.31751 4.45195 4.74296 4.77079 5.11927 5.13508 5.14201 5.14252 5.15180 5.16406 5.17303 5.20778 5.24204 5.40378 5.45806 5.46606 5.49856 5.51609 5.53495 5.55429 5.57170 5.60078 5.67903 5.72784 5.75784 5.76116 5.77953 5.79450 5.79759 5.80692 5.85006 6.42496 6.48874 6.50989 6.58406 6.62427 6.63538 6.68251 6.71442 6.75291 14.64849 50.00354 50.01406 50.02385 50.02603 50.03288 50.04195 50.04590 50.04851 50.07963 66.94714 66.95365 66.97105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.990050 -0.478844 -0.469593 -0.495487 -0.713385 0.266859 0.357186 0.407458 0.290147 -0.730273 0.351292 -0.675330 0.379498 0.365880 0.286957 -0.744731 0.305193 -0.723111 0.364136 -0.675825 0.365561 -0.672981 0.279564 0.394388 -0.664025 0.367072 0.276619 -0.612295 0.275736 0.332284 -1.00000 -2.0492 -3.1898 -1.3001 4.0081 -139.1576 -99.7831 -102.2511 -1.5849 0.2561 3.1400 -25.4270 13.9475 11.4795 -1.5849 0.2561 3.1400 -9.9138 -49.9990 -0.1356 -21.7129 -3.0402 -1.5527 -5.4456 -28.9470 -14.1274 1.3220 -3196.6803 -1273.8732 -937.1737 49.1836 2.7094 -67.7410 43.4027 -5.4964 -5.2292 -727.3802 -713.6739 -351.0502 1.5536 -1.6953 24.9811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF23 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986597 RMSD=3.300e-09 Dipole=-0.0298414,-1.5691967,0.1527318 Quadrupole=-8.8923046,1.6219848,7.2703197,13.9418997,1.7147927,-3.3391304 PG=C01 [X(B1F3H17O9)] 0 -0.6229786148 -1.2539351555 -0.3717638656 0 -0.3064863417 -0.2684372401 -1.3470152095 0 0.1020512748 -2.4430257978 -0.6400316531 0 -0.1085865642 -0.7445678454 0.9026587675 0 -2.0329085158 -1.4555120168 -0.3288642196 0 -2.25199661 -2.2828852118 0.1051851965 0 -3.1943644084 0.0492349474 -0.0837467918 0 2.2063383577 1.1607585013 -0.3278373248 0 2.0390680094 -2.480905485 -0.8450838392 0 -0.2853078926 3.2893699457 0.8003525617 0 0.5929766703 2.8764246859 0.74907835 0 2.4965834682 0.3233725491 -1.9392216587 0 2.8095438645 -0.5580294739 -1.6424301746 0 -0.7804408686 2.7211023791 1.4261882405 0 1.5609391415 0.1715488281 -2.1301230088 0 1.8477124304 1.3276091186 0.5718549456 0 1.0600927418 0.7617623022 0.5921073462 0 -3.5531536327 0.927629166 0.1346321058 0 -3.0828141546 1.5221571055 -0.4854285143 0 2.9608070457 -2.1869896307 -0.7850369441 0 3.0465787362 -1.9112053534 0.1488175153 0 -1.6870628135 2.3378672796 -1.4342022868 0 -1.1845252912 1.5282764649 -1.5985140686 0 -1.1806330235 2.7934510006 -0.7269577916 0 -1.7455360926 1.3219319202 2.2179733598 0 -2.5082751545 1.2419566394 1.6026293819 0 -1.216945354 0.5403502397 2.0061275951 0 2.6816116659 -1.1079450848 1.8298817906 0 1.7388500314 -1.3207551766 1.8592078358 0 2.6703616634 -0.1677974048 1.569728985 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:-.623,-1.2539,-.3718;-.3065,-.2684,-1.347;.1021,-2.443,-.64;-.1086,-.7446,.9027;-2.0329,-1.4555,-.3289;-2.252,-2.2829,.1052;-3.1944,.0492,-.0837;2.2063,1.1608,-.3278;2.0391,-2.4809,-.8451;-.2853,3.2894,.8004;.593,2.8764,.7491;2.4966,.3234,-1.9392;2.8095,-.558,-1.6424;-.7804,2.7211,1.4262;1.5609,.1715,-2.1301;1.8477,1.3276,.5719;1.0601,.7618,.5921;-3.5532,.9276,.1346;-3.0828,1.5222,-.4854;2.9608,-2.187,-.785;3.0466,-1.9112,.1488;-1.6871,2.3379,-1.4342;-1.1845,1.5283,-1.5985;-1.1806,2.7935,-.727;-1.7455,1.3219,2.218;-2.5083,1.242,1.6026;-1.2169,.5403,2.0061;2.6816,-1.1079,1.8299;1.7389,-1.3208,1.8592;2.6704,-.1678,1.5697; 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/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1080.3061831377 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) -0.0338876175 0.000000 1.422142 0.000000 1.418299 2.322835 0.000000 1.465676 2.308007 2.304131 0.000000 1.424913 2.329444 2.372775 2.392719 0.000000 1.984923 3.154663 2.474376 2.756191 0.959659 0.000000 2.897107 3.168060 4.169793 3.335438 1.916592 2.522407 0.000000 3.719907 3.065226 4.184824 3.240874 4.981575 5.650039 5.519298 0.000000 2.969172 3.263216 1.948208 3.268317 4.230710 4.399484 5.862598 3.682016 0.000000 4.704200 4.155674 5.923269 4.039103 5.181037 5.949887 4.443278 3.465848 6.434770 0.000000 4.449124 3.884945 5.519709 3.691526 5.179084 5.926799 4.799016 2.589632 5.773519 0.971873 0.000000 3.830991 2.925431 3.882607 4.000461 5.125815 5.789749 5.992064 1.839026 3.044739 4.903196 4.167583 0.000000 3.725733 3.143370 3.447975 3.876565 5.097085 5.625698 6.232590 2.246385 2.219650 5.508882 4.735817 0.981274 0.000000 4.365587 4.105196 5.631721 3.568801 4.700318 5.380559 3.904588 3.798964 6.337917 0.979671 1.539116 5.273896 5.749532 0.000000 3.145366 2.072227 3.344357 3.581110 4.336773 5.055623 5.178371 2.154834 2.985875 4.660163 4.067322 0.966915 1.526153 4.962825 0.000000 3.695822 3.296968 4.328243 2.868877 4.859658 5.482797 5.242766 0.982801 4.068060 2.906973 2.001150 2.781192 3.063301 3.094980 2.952863 0.000000 2.797287 2.586319 3.564643 1.931653 3.915501 4.525142 4.366335 1.522949 3.679512 2.870935 2.171321 2.943351 3.129790 2.814652 2.830148 0.970019 0.000000 3.688033 3.763868 5.032091 3.905272 2.864496 3.464286 0.973651 5.782731 6.622001 4.086541 4.622309 6.423808 6.771193 3.545786 5.643998 5.433277 4.638840 0.000000 3.710849 3.414170 5.088216 3.988842 3.161222 3.939217 1.530781 5.303827 6.510571 3.549974 4.107248 5.888996 6.354975 3.223767 5.108190 5.046364 4.347754 0.979366 0.000000 3.726245 3.830388 2.873859 3.788149 5.067578 5.289141 6.586247 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6.177954 2.830676 3.169029 6.022871 6.259850 1.875103 5.582303 3.952363 3.290712 2.786264 3.022711 6.593957 6.139947 3.791297 3.863015 3.340225 0.000000 3.698925 3.978639 5.042066 3.192921 3.351564 3.838298 2.176504 5.095182 6.366265 3.126841 3.608019 6.199767 6.484563 2.281319 5.624742 4.477104 3.739651 1.829095 2.183711 6.882549 6.550756 3.331330 3.475861 3.097861 0.983268 0.000000 3.037536 3.567442 4.200291 2.024134 3.178278 3.557467 2.918725 4.189412 5.278164 3.143080 3.211422 5.422468 5.543557 2.298379 4.996121 3.474053 2.689494 3.018336 3.263934 5.716870 5.257125 3.909981 3.737712 3.542250 0.967035 1.524006 0.000000 3.973522 4.441416 3.812748 2.962599 5.196892 5.356823 6.287140 3.166805 3.074626 5.403603 4.626633 4.035969 3.517915 5.177874 4.309832 2.865300 2.767167 6.774196 6.745866 2.842549 1.898527 6.450828 5.800912 6.056010 5.065033 5.701632 4.236353 0.000000 3.249605 3.945965 3.191363 2.158703 4.362566 4.464207 5.476180 3.340602 2.957917 5.145060 4.490182 4.207776 3.740268 4.782358 4.263025 2.946687 2.530441 6.002891 6.068601 3.039008 2.232537 5.997412 5.349668 5.669068 4.387876 4.967031 3.496001 0.966927 0.000000 3.974315 4.168831 4.081167 2.915510 5.232936 5.554106 6.097220 2.362443 3.402987 4.613017 3.775749 3.547419 3.238768 4.502709 3.877484 1.977055 2.100664 6.480093 6.338663 3.115513 2.280351 5.855690 5.270160 5.373446 4.705281 5.367194 3.975308 0.975543 1.510240 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:-.217,-1.4911,.0354;-.0535,-.7202,1.2192;-1.4932,-2.1099,.0396;-.2346,-.5336,-1.0741;.8557,-2.4211,-.0872;.6383,-3.1219,-.7057;2.6642,-1.7917,-.0066;-1.2698,2.0286,.619;-3.1525,-1.1172,.2775;2.0807,2.6129,-.0478;1.119,2.7513,-.0718;-2.1372,1.1789,2.0002;-2.8426,.6988,1.5157;2.2542,2.0094,-.7998;-1.4586,.502,2.128;-.7839,2.1516,-.2263;-.4299,1.2645,-.3958;3.4615,-1.2332,-.025;3.3235,-.6209,.7268;-3.7568,-.3599,.3094;-3.5793,.1027,-.5332;2.4973,.6118,1.872;1.6229,.1992,1.8572;2.3964,1.4047,1.3015;2.389,.5091,-1.9164;2.9165,-.1018,-1.3549;1.5029,.1238,-1.8779;-2.6605,.8981,-1.9919;-1.9853,.2133,-2.0925;-2.1712,1.5992,-1.5221; 0.6076503 0.3773186 0.3308312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.46D-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 -1012.50515806607 -1012.54892308356 -0.043765017482 -1012.54920463408 -0.000281550519 -1012.54967633209 -0.000471698018 -1012.54970391941 -0.000027587316 -1012.54970508321 -0.000001163801 -1012.54970515877 -0.000000075554 -1012.54970517111 -0.000000012347 -1012.54970517138 -0.000000000271 -1012.54970517 9 1.009228798240e+03 -4.577519818542e+03 1.475469019611e+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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5.39754 5.40400 5.41476 5.41798 5.42547 5.43223 5.43669 5.44462 5.45124 5.45314 5.46317 5.47154 5.48508 5.49784 5.52906 5.53333 5.54948 5.55001 5.56128 5.56413 5.58168 5.59298 5.61995 5.64276 5.66121 5.70024 5.70754 5.71067 5.71605 5.72021 5.72283 5.72766 5.73569 5.74376 5.75875 5.76208 5.76891 5.77549 5.78542 5.80115 5.81713 5.82714 5.84306 5.89023 5.89934 5.91115 5.92308 5.93687 5.95712 5.98027 6.01110 6.03968 6.11777 6.23050 6.55942 6.61307 6.64499 6.68211 6.71796 6.74698 6.75486 6.76258 6.76418 6.78332 6.79503 6.82509 6.82960 6.86236 6.88307 6.95891 6.96353 7.02805 7.04020 7.07191 7.08323 7.11174 7.11644 7.12542 7.13129 7.13506 7.13762 7.16344 7.17599 7.18834 7.19219 7.20188 7.21388 7.22001 7.22640 7.23370 7.24249 7.26598 7.32172 7.40416 7.47130 7.50161 7.55936 7.57066 7.76839 8.14401 8.18914 14.47194 14.47403 14.47563 14.48399 14.48958 14.49221 14.49548 14.49886 14.50151 14.50257 14.50418 14.50944 14.51430 14.52164 14.53439 14.53976 14.54224 14.55110 14.55685 14.56091 14.56949 14.57498 14.58021 14.58861 14.59951 14.60656 14.66437 14.76412 14.77837 14.79354 14.79711 14.80168 14.80974 14.81796 14.82133 14.85216 15.08665 15.19837 15.20210 15.20306 15.20533 15.21211 15.21459 15.21548 15.21865 16.12882 19.45679 19.46448 19.47244 19.48547 19.50626 19.51239 19.51802 19.58652 19.61174 19.62088 19.66480 19.66701 19.69125 19.74150 19.75849 50.12659 50.14411 50.15005 50.15940 50.16329 50.17392 50.17642 50.18820 50.29329 67.08944 67.18475 67.19386 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 1.248495 -0.498435 -0.533358 -0.415756 -0.904540 0.229657 0.361673 0.375127 0.293934 -0.692824 0.321584 -0.661477 0.361259 0.350077 0.285274 -0.794447 0.385022 -0.698470 0.333055 -0.649830 0.338501 -0.686309 0.302802 0.384504 -0.644936 0.356703 0.268539 -0.587447 0.261400 0.310221 -1.00000 -1.9493 -2.8647 -1.2236 3.6747 -136.1199 -98.8557 -101.0722 -1.6256 0.2874 3.1252 -24.1040 13.1602 10.9437 -1.6256 0.2874 3.1252 -9.0532 -46.2172 -0.0341 -21.0388 -1.0898 -1.3204 -5.1882 -27.3622 -13.2102 1.4264 -3131.2166 -1264.5310 -927.8222 45.4794 1.8632 -64.2656 43.9153 -3.5911 -4.6572 -718.0244 -700.1517 -348.8034 1.8039 -2.1160 23.7347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF23 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5497052 RMSD=9.842e-09 Dipole=0.0084221,-1.4374798,0.1540091 Quadrupole=-8.3577305,1.4795537,6.8781768,13.2412563,1.5980688,-3.2997271 PG=C01 [X(B1F3H17O9)] 0 -0.6229786148 -1.2539351555 -0.3717638656 0 -0.3064863417 -0.2684372401 -1.3470152095 0 0.1020512748 -2.4430257978 -0.6400316531 0 -0.1085865642 -0.7445678454 0.9026587675 0 -2.0329085158 -1.4555120168 -0.3288642196 0 -2.25199661 -2.2828852118 0.1051851965 0 -3.1943644084 0.0492349474 -0.0837467918 0 2.2063383577 1.1607585013 -0.3278373248 0 2.0390680094 -2.480905485 -0.8450838392 0 -0.2853078926 3.2893699457 0.8003525617 0 0.5929766703 2.8764246859 0.74907835 0 2.4965834682 0.3233725491 -1.9392216587 0 2.8095438645 -0.5580294739 -1.6424301746 0 -0.7804408686 2.7211023791 1.4261882405 0 1.5609391415 0.1715488281 -2.1301230088 0 1.8477124304 1.3276091186 0.5718549456 0 1.0600927418 0.7617623022 0.5921073462 0 -3.5531536327 0.927629166 0.1346321058 0 -3.0828141546 1.5221571055 -0.4854285143 0 2.9608070457 -2.1869896307 -0.7850369441 0 3.0465787362 -1.9112053534 0.1488175153 0 -1.6870628135 2.3378672796 -1.4342022868 0 -1.1845252912 1.5282764649 -1.5985140686 0 -1.1806330235 2.7934510006 -0.7269577916 0 -1.7455360926 1.3219319202 2.2179733598 0 -2.5082751545 1.2419566394 1.6026293819 0 -1.216945354 0.5403502397 2.0061275951 0 2.6816116659 -1.1079450848 1.8298817906 0 1.7388500314 -1.3207551766 1.8592078358 0 2.6703616634 -0.1677974048 1.569728985