Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF3 gas EM64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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:-.5471,-1.1765,1.1013;-1.5851,-1.0567,2.0296;.3341,-.0808,1.2777;.1642,-2.3621,1.3282;-1.0395,-1.1238,-.2722;-1.4053,-1.9711,-.5334;1.5437,-2.7334,-.5529;-1.6433,2.3957,1.3297;2.9801,.8365,-.452;.0993,2.5905,.3277;-.2826,2.548,-.5777;3.3456,-.6124,.5979;3.1226,-1.3238,-.0332;.2149,1.6701,.5932;2.5816,-.5854,1.1812;-2.4803,2.0116,1.6365;-2.2305,1.1675,2.0253;2.2216,-2.4756,-1.1843;1.7898,-1.7981,-1.7383;2.6002,1.4736,-1.0898;2.0423,2.0663,-.5718;-3.0524,.8683,-.9026;-2.4844,.107,-.7105;-3.0629,1.3458,-.0539;-1.0269,2.2401,-2.1551;-1.8408,1.7971,-1.8329;-.491,1.5326,-2.533;.8216,-.2536,-2.2863;1.4607,.3902,-1.9064;.1816,-.4413,-1.5814; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228403/Gau-21427.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228403/" 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/ CONF3 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 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.3977 1.4171 1.4011 1.46 1.8837 0.9593 1.948 1.9159 0.9616 2.0196 0.9707 1.8262 0.9783 0.9835 0.965 1.7712 0.9768 0.9616 1.861 0.9624 1.9079 0.9759 1.9035 0.9648 1.7717 0.9691 0.9738 1.7878 0.9811 0.9646 0.9834 0.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 23 10 8 8 11 9 9 13 12 8 8 17 7 7 13 18 9 9 21 23 23 24 16 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 16 11 14 14 13 15 15 18 17 24 24 13 19 19 28 21 29 29 24 26 26 22 26 27 27 29 30 30 108.229 110.0015 111.7944 108.5663 107.3886 110.7402 129.3523 110.6626 118.9909 116.155 102.353 111.8168 95.3887 159.8848 96.7504 82.805 104.9861 99.2473 99.6436 103.357 163.9267 104.5325 96.9745 97.5358 95.8026 104.29 97.7962 162.1433 105.9403 98.7456 104.5516 102.6361 96.5447 101.8899 160.044 97.7373 104.0645 104.9776 95.1326 88.2414 105.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 10 3 5 22 20 5 12 10 3 5 22 20 5 9 11 14 23 26 29 30 9 11 14 23 26 29 30 20 25 10 22 25 28 28 20 25 10 22 25 28 28 2 1 8 8 3 1 7 2 1 8 8 3 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1207 174.7157 170.1019 165.5387 175.4007 172.699 190.4646 179.4348 176.6858 171.9481 182.0157 181.9145 173.4617 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 16 16 10 10 8 8 14 14 13 13 15 15 9 15 12 12 8 17 7 13 18 18 9 9 21 21 23 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 16 16 18 18 19 19 20 20 20 20 22 22 22 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 25 25 25 25 20 20 20 20 13 13 18 18 24 24 19 19 28 28 28 28 28 28 24 24 25 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 11 14 17 24 26 27 26 27 21 29 21 29 18 18 7 19 22 22 28 28 29 30 19 30 19 30 16 16 11 27 11 27 -83.4535 157.1724 37.3939 -79.5462 38.5115 151.5733 161.8826 -80.0598 33.0021 43.5002 161.5578 -85.3803 55.3769 -38.4284 6.3818 108.4149 131.0717 -126.8953 -115.1987 -13.1657 61.8206 -31.1605 -64.3838 -157.3648 -170.2411 96.7778 59.8715 -44.459 58.3932 -41.2901 -20.1784 -126.9833 63.3398 -43.4652 131.816 26.715 27.5311 -77.5699 -64.9118 37.3923 -53.151 52.1762 52.8089 -52.9259 51.0079 -47.0501 63.2456 -42.6049 -21.6532 67.2933 -130.1707 -41.2242 30.8093 -68.7792 -73.3725 30.9335 29.9305 134.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1078.8774859510 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.54D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00353 0.00590 0.00696 0.00733 0.00803 0.00851 0.01038 0.01106 0.01249 0.01487 0.01833 0.02117 0.02560 0.02622 0.03266 0.03352 0.03570 0.04051 0.04188 0.04340 0.04433 0.04760 0.05035 0.05194 0.05335 0.05481 0.05616 0.05724 0.05869 0.06097 0.06236 0.06330 0.06381 0.06717 0.06733 0.07108 0.07307 0.07533 0.07626 0.08024 0.08262 0.08356 0.08856 0.09028 0.09345 0.09949 0.10353 0.10389 0.11149 0.11417 0.12364 0.13405 0.15334 0.16569 0.18207 0.18350 0.18796 0.19258 0.20372 0.30358 0.38021 0.41481 0.45349 0.46101 0.47888 0.49005 0.49615 0.50167 0.50760 0.51503 0.51616 0.52162 0.52348 0.53945 0.54439 0.54833 0.54986 0.55091 0.55627 0.56245 0.60553 0.64476 1.48601 -4.74597050e-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 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 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 2.66083 2.71305 2.67471 2.75843 3.47632 1.81683 3.57227 3.54840 1.82991 3.77360 1.84185 3.50265 1.85198 1.86118 1.83274 3.40134 1.84947 1.82811 3.57555 1.83035 3.62889 1.84540 3.71954 1.83324 3.41096 1.84136 1.84583 3.45384 1.85561 1.83343 1.85932 1.84200 1.87924 1.92904 1.95870 1.89753 1.87659 1.92060 2.21136 1.91923 2.07692 1.94735 1.85292 1.95450 1.70327 2.75218 1.72572 1.44630 1.82869 1.75745 1.69459 1.78371 2.78170 1.82991 1.71707 1.72263 1.69389 1.82768 1.74073 2.80064 1.83880 1.74506 1.83070 1.78403 1.67149 1.82850 2.73318 1.70247 1.82881 1.83449 1.64956 1.47909 1.85880 2.90055 2.98955 3.07373 2.98696 2.84918 3.07980 3.04097 3.32160 3.16146 3.10426 2.98332 3.20446 3.15047 2.98832 -1.33895 2.85385 0.77505 -1.53294 0.60830 2.57058 2.68689 -1.45506 0.50723 0.62292 2.76416 -1.55674 0.87435 -0.80965 0.07008 1.89908 2.29185 -2.16234 -1.97753 -0.14853 1.00461 -0.58493 -1.12686 -2.71640 -3.05948 1.63417 1.00937 -0.80441 1.02532 -0.74400 -0.29455 -2.16190 1.17060 -0.69676 2.33875 0.50121 0.54501 -1.29253 -1.22181 0.51920 -0.85418 1.00143 1.01435 -0.84499 0.95890 -0.78666 1.00852 -0.84489 -0.32372 1.16763 -2.21781 -0.72646 0.49501 -1.23996 -1.30847 0.51745 0.48646 2.31238 0.00001 -0.00001 0.00002 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00008 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00009 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00006 0.00011 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00005 -0.00001 0.00008 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00024 0.00000 -0.00024 0.00026 -0.00030 -0.00000 -0.00103 -0.00034 -0.00003 0.00147 -0.00007 0.00050 -0.00010 -0.00008 -0.00002 0.00002 -0.00007 -0.00007 0.00033 -0.00004 -0.00063 0.00001 -0.00023 -0.00004 -0.00031 -0.00000 0.00000 -0.00026 0.00000 -0.00004 -0.00001 -0.00007 0.00022 0.00015 -0.00019 -0.00029 0.00006 0.00005 -0.00025 -0.00008 -0.00010 0.00017 0.00049 -0.00075 0.00024 0.00011 -0.00063 -0.00023 0.00009 -0.00047 0.00094 0.00020 -0.00083 -0.00014 -0.00017 0.00014 -0.00058 -0.00013 -0.00010 0.00018 -0.00016 0.00003 -0.00026 -0.00010 0.00028 -0.00004 0.00033 0.00021 -0.00013 -0.00001 -0.00052 0.00028 0.00004 -0.00044 0.00001 0.00055 -0.00017 -0.00011 0.00070 -0.00023 -0.00008 0.00017 0.00031 -0.00034 -0.00016 -0.00027 0.00050 0.00101 0.00087 0.00095 -0.00101 -0.00049 -0.00011 -0.00122 -0.00069 -0.00031 -0.00092 -0.00040 -0.00002 -0.00090 -0.00030 -0.00020 -0.00023 0.00016 0.00012 -0.00045 -0.00048 -0.00011 0.00036 0.00046 0.00093 -0.00003 0.00044 0.00099 0.00087 -0.00076 -0.00083 0.00004 0.00002 -0.00026 -0.00029 0.00058 0.00090 0.00031 0.00063 -0.00209 -0.00118 0.00220 0.00193 -0.00018 -0.00003 -0.00171 -0.00104 0.00041 0.00031 0.00016 0.00042 0.00030 0.00055 0.00046 0.00020 -0.00004 -0.00012 -0.00009 -0.00018 0.00007 -0.00004 0.00010 0.00002 0.00023 -0.00000 0.00008 0.00052 0.00003 0.00008 0.00001 -0.00018 0.00005 0.00003 0.00000 0.00018 0.00002 0.00004 0.00043 0.00004 -0.00026 0.00000 0.00006 0.00004 0.00034 0.00005 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00002 0.00004 0.00011 -0.00009 -0.00004 0.00011 0.00009 -0.00004 -0.00011 0.00009 -0.00014 0.00011 0.00003 -0.00013 -0.00009 -0.00003 -0.00011 -0.00018 -0.00008 0.00005 0.00003 0.00006 0.00011 -0.00003 0.00001 -0.00009 0.00021 0.00005 -0.00003 0.00000 0.00001 -0.00031 0.00004 0.00007 -0.00021 0.00010 0.00009 -0.00011 0.00009 -0.00007 0.00015 0.00022 0.00011 -0.00000 0.00049 -0.00031 -0.00003 -0.00021 0.00000 0.00026 0.00007 0.00025 -0.00008 -0.00014 0.00014 0.00008 0.00012 -0.00033 -0.00017 -0.00014 -0.00025 -0.00009 -0.00006 -0.00031 -0.00014 -0.00011 -0.00005 0.00007 0.00018 0.00017 0.00033 0.00032 0.00025 0.00024 -0.00028 -0.00019 -0.00021 -0.00011 -0.00030 -0.00020 -0.00005 -0.00002 0.00006 -0.00008 -0.00031 -0.00039 -0.00040 -0.00048 -0.00010 -0.00014 0.00001 -0.00003 0.00026 0.00003 -0.00028 -0.00029 -0.00016 -0.00022 -0.00026 -0.00020 0.00043 0.00049 0.00004 0.00009 0.00003 0.00008 0.00006 0.00037 0.00000 0.00010 -0.00001 0.00008 -0.00016 -0.00004 -0.00015 0.00028 -0.00008 -0.00000 -0.00096 0.00018 0.00000 0.00154 -0.00006 0.00033 -0.00005 -0.00005 -0.00001 0.00020 -0.00006 -0.00004 0.00076 -0.00000 -0.00089 0.00001 -0.00017 -0.00000 0.00003 0.00005 0.00003 -0.00021 0.00002 -0.00003 -0.00000 -0.00007 0.00018 0.00017 -0.00014 -0.00018 -0.00003 0.00000 -0.00014 0.00001 -0.00014 0.00006 0.00057 -0.00089 0.00035 0.00014 -0.00077 -0.00032 0.00006 -0.00057 0.00075 0.00012 -0.00077 -0.00010 -0.00011 0.00024 -0.00061 -0.00012 -0.00019 0.00039 -0.00011 0.00000 -0.00025 -0.00009 -0.00003 -0.00000 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2.07678 1.94740 1.85350 1.95361 1.70362 2.75232 1.72495 1.44598 1.82875 1.75688 1.69534 1.78382 2.78093 1.82981 1.71697 1.72287 1.69328 1.82756 1.74055 2.80103 1.83869 1.74506 1.83045 1.78394 1.67146 1.82850 2.73357 1.70247 1.82878 1.83457 1.64892 1.47946 1.85877 2.90025 2.98978 3.07439 2.98678 2.84956 3.08019 3.04071 3.32131 3.16164 3.10483 2.98306 3.20455 3.15012 2.98868 -1.33780 2.85480 0.77611 -1.53428 0.60764 2.57034 2.68542 -1.45584 0.50686 0.62169 2.76361 -1.55687 0.87340 -0.80988 0.07005 1.89901 2.29233 -2.16190 -1.97773 -0.14877 1.00422 -0.58476 -1.12661 -2.71558 -3.05981 1.63440 1.01032 -0.80356 1.02461 -0.74490 -0.29481 -2.16227 1.16994 -0.69753 2.33923 0.50198 0.54533 -1.29192 -1.22364 0.51805 -0.85226 1.00306 1.01401 -0.84524 0.95693 -0.78790 1.00936 -0.84409 -0.32351 1.16814 -2.21748 -0.72583 0.49552 -1.23939 -1.30850 0.51743 0.48636 2.31229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.001764 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.358986e-07 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 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.408 1.4357 1.4154 1.4597 1.8396 0.9614 1.8904 1.8777 0.9683 1.9969 0.9747 1.8535 0.98 0.9849 0.9698 1.7999 0.9787 0.9674 1.8921 0.9686 1.9203 0.9765 1.9683 0.9701 1.805 0.9744 0.9768 1.8277 0.9819 0.9702 0.9839 0.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 3 3 4 1 1 1 1 6 6 23 10 8 8 11 9 9 13 12 8 8 17 7 7 13 18 9 9 21 23 23 24 16 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 16 11 14 14 13 15 15 18 17 24 24 13 19 19 28 21 29 29 24 26 26 22 26 27 27 29 30 30 107.6725 110.5261 112.225 108.7202 107.5204 110.0422 126.7015 109.9639 118.9986 111.5747 106.1647 111.9846 97.5901 157.6881 98.8765 82.8667 104.7764 100.6947 97.0929 102.1988 159.3796 104.8463 98.381 98.6993 97.0528 104.7185 99.7367 160.4651 105.3556 99.9848 104.8914 102.2171 95.7692 104.7655 156.5998 97.5441 104.7832 105.1083 94.5126 84.7458 106.5014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 10 3 5 22 20 5 12 10 3 5 22 20 9 11 14 23 26 29 30 9 11 14 23 26 29 20 25 10 22 25 28 28 20 25 10 22 25 28 2 1 8 8 3 1 7 2 1 8 8 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 171.2887 176.1116 171.1402 163.246 176.4597 174.2349 190.3139 181.1384 177.8608 170.9318 183.6019 180.5089 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 16 16 10 10 8 8 14 14 13 13 15 15 9 15 12 12 8 17 7 13 18 18 9 9 21 21 23 26 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 16 16 18 18 19 19 20 20 20 20 22 22 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 25 25 25 25 20 20 20 20 13 13 18 18 24 24 19 19 28 28 28 28 28 28 24 24 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 11 14 17 24 26 27 26 27 21 29 21 29 18 18 7 19 22 22 28 28 29 30 19 30 19 30 16 16 11 27 11 -76.7159 163.5136 44.4069 -87.8309 34.8528 147.2836 153.9473 -83.3689 29.0619 35.6907 158.3744 -89.1947 50.0967 -46.3896 4.0152 108.8092 131.3132 -123.8928 -113.304 -8.5101 57.5601 -33.5139 -64.5641 -155.638 -175.2952 93.6308 57.8329 -46.0895 58.7463 -42.6279 -16.8764 -123.8678 67.0702 -39.9213 134.0004 28.7175 31.2267 -74.0563 -70.0045 29.748 -48.941 57.3775 58.1178 -48.4141 54.941 -45.0725 57.7838 -48.4087 -18.5477 66.9003 -127.0713 -41.6233 28.3618 -71.0444 -74.9698 29.6477 27.8724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0347743258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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4.443529 5.272935 4.123051 5.445659 3.457711 4.068815 5.059776 4.182183 4.076918 3.136766 2.252145 5.341724 5.216196 3.211246 5.124235 4.682374 4.888868 4.966902 4.071042 3.372988 3.236892 3.145112 3.069973 3.636295 0.970211 1.549889 0.000000 3.664041 4.909253 3.414612 4.169264 2.842056 3.277074 3.173894 5.028857 3.097221 3.845516 3.385684 3.903173 3.479861 3.411457 3.868997 5.496000 5.325347 2.907026 1.968297 2.787675 3.170841 4.248075 3.664422 4.735439 3.010450 3.324758 2.132615 0.000000 3.854992 5.074260 3.225735 4.414064 3.337967 3.942628 3.436797 4.812507 2.198159 3.323953 2.988663 3.322106 3.092003 2.960538 3.372149 5.425628 5.303435 3.086197 2.268704 1.805001 2.258126 4.625865 4.115675 4.952415 3.014561 3.526522 2.267625 0.983912 0.000000 2.769903 3.971799 2.722655 3.420002 1.877735 2.408709 2.864525 4.366126 3.354212 3.508985 3.121118 3.890138 3.511052 2.939096 3.622532 4.724169 4.474593 2.909372 2.114931 3.173530 3.338317 3.532672 2.834973 3.978535 2.922371 2.974877 2.220848 0.974745 1.569405 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:-.0367,-1.7192,.0053;.9994,-2.5003,-.5415;-.3712,-.7053,-.9545;-1.1834,-2.5136,.2452;.3702,-1.0442,1.2339;.2126,-1.6162,1.9904;-2.5995,-1.2695,1.0443;2.5639,.2124,-1.6825;-2.1561,1.9167,-1.1781;1.1292,1.5942,-1.5408;1.3834,1.989,-.6751;-3.0265,.3129,-1.5029;-3.2997,.0675,-.5957;.5811,.8275,-1.3116;-2.2352,-.2286,-1.6315;3.1015,-.5589,-1.4254;2.4689,-1.2886,-1.351;-3.1582,-.4951,1.2052;-2.5461,.1864,1.5435;-1.57,2.6057,-.8007;-.7401,2.5377,-1.2983;3.004,.0365,1.3532;2.152,-.4344,1.3975;3.298,-.1535,.4413;1.732,2.4871,1.0191;2.2827,1.7138,1.2701;.8932,2.364,1.4909;-1.0058,1.4071,1.6521;-1.2099,1.8647,.8053;-.4796,.6197,1.4215; 0.5444601 0.4361039 0.3431528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.46D-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 -1.27503069e-01 -8.85709205e-01 4.70086794e-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 -0.001591796 -0.000179508 -0.002227286 -0.007373867 0.002296853 0.005168620 0.007427178 0.008419185 -0.000854463 0.005072821 -0.008959185 -0.001081882 -0.001075989 0.003176158 -0.005878283 -0.000464055 -0.002123454 0.000358636 -0.003940597 -0.001431838 0.003734066 0.003877250 0.002475470 -0.000724512 0.001586307 -0.000579686 0.002197177 0.000350203 0.002654983 0.000657884 -0.000202987 0.000651480 -0.001173630 0.003087357 0.002520389 -0.001165585 0.000104671 -0.002664022 -0.001162004 0.000591899 -0.004904191 0.002001171 -0.004610310 0.000040562 0.003262569 -0.003531241 0.001233037 -0.001812214 0.001479722 -0.004894220 0.002562160 0.004006484 -0.000185110 -0.000100449 -0.002002590 0.001746440 -0.002599367 0.000322299 -0.000677921 -0.003444958 -0.002126675 0.003362744 0.002396142 -0.001689884 0.001856875 -0.003030839 0.003133572 -0.004142458 0.001742292 -0.001268445 0.001308208 0.002931873 0.000690239 0.003263422 0.000524478 -0.002184254 -0.001031889 -0.000568909 0.002209931 -0.003220102 -0.002471483 0.000750067 0.000220329 -0.002643028 0.000558233 0.001133317 -0.000226132 -0.003185544 -0.001365870 0.003627954 0.008959185 0.002942966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50141302032 -1012.50141408236 -0.000001062035 -1012.50141406406 0.000000018299 -1012.50141410602 -0.000000041954 -1012.50141410617 -0.000000000153 -1012.50141410625 -0.000000000084 -1012.50141411 6 1.009398695599e+03 -4.599055991903e+03 1.485863822224e+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) PT19290.900S Mon Jul 31 22:51:28 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 0.953726 -0.389430 -0.479095 -0.421535 -0.858391 0.277614 0.277087 0.336912 0.380374 -0.748950 0.453730 -0.647975 0.377577 0.302406 0.275334 -0.652020 0.285602 -0.652068 0.356823 -0.728826 0.300505 -0.704941 0.334402 0.372191 -0.733919 0.394416 0.298822 -0.832376 0.462601 0.409404 -1.00000 -24.55106 -24.54265 -24.53742 -19.03079 -19.01871 -19.01546 -19.01319 -19.01237 -19.01000 -19.00913 -19.00860 -19.00552 -6.75703 -1.09904 -1.05804 -1.05177 -0.92081 -0.91509 -0.91258 -0.90461 -0.90217 -0.89844 -0.89694 -0.88945 -0.88373 -0.48116 -0.43934 -0.43188 -0.42775 -0.42522 -0.42270 -0.41977 -0.41713 -0.41453 -0.41381 -0.39841 -0.39376 -0.34196 -0.32601 -0.31636 -0.30878 -0.30570 -0.30206 -0.29508 -0.29078 -0.28895 -0.28399 -0.28200 -0.27597 -0.27388 -0.26766 -0.25674 -0.22630 -0.21829 -0.21678 -0.21345 -0.21063 -0.20796 -0.20499 -0.20043 -0.19733 0.08404 0.11580 0.12272 0.12704 0.16618 0.17342 0.18000 0.18287 0.19183 0.21788 0.22401 0.22435 0.22740 0.23258 0.23390 0.23973 0.24583 0.26219 0.26900 0.27149 0.27495 0.27701 0.27959 0.29273 0.29573 0.30263 0.30573 0.30906 0.31373 0.31629 0.32312 0.32440 0.32888 0.33892 0.34135 0.34447 0.34644 0.35298 0.35769 0.35884 0.36401 0.36838 0.37555 0.37820 0.38064 0.38608 0.38669 0.39455 0.40166 0.40434 0.41443 0.41928 0.42411 0.44623 0.45276 0.45643 0.46645 0.48127 0.48992 0.50348 0.51227 0.52266 0.54327 0.56001 0.56186 0.57270 0.58512 0.59422 0.61313 0.61853 0.62470 0.63233 0.63885 0.64182 0.65277 0.65487 0.66297 0.67659 0.67990 0.68777 0.69344 0.70106 0.71504 0.72102 0.73894 0.74500 0.74856 0.75644 0.76245 0.77816 0.80126 0.81213 0.83213 0.87721 1.03777 1.05397 1.05665 1.06256 1.06797 1.08037 1.08631 1.09975 1.10363 1.11351 1.11559 1.12606 1.13479 1.13763 1.14067 1.14916 1.16044 1.17394 1.17785 1.19601 1.21132 1.22208 1.22529 1.23172 1.24208 1.26114 1.26543 1.28378 1.30405 1.34198 1.36026 1.37021 1.37393 1.38412 1.39862 1.41904 1.42666 1.43246 1.44564 1.44915 1.46484 1.47159 1.47591 1.47986 1.49302 1.49608 1.50146 1.51584 1.52548 1.53183 1.53938 1.54662 1.56108 1.56472 1.57248 1.57918 1.58961 1.60023 1.61479 1.62207 1.63435 1.65898 1.66748 1.67540 1.68512 1.70016 1.72582 1.73144 1.75389 1.76233 1.77372 1.77800 1.78479 1.78850 1.82574 1.83975 1.84669 1.85343 1.87241 1.89625 1.91585 1.92126 1.93246 1.96884 2.09768 2.16424 2.19685 2.22363 2.22745 2.23445 2.25913 2.26040 2.26979 2.31521 2.32643 2.34960 2.36223 2.38810 2.40808 2.42027 2.43855 2.45462 2.48288 2.48719 2.50269 2.54022 2.55378 2.71427 2.72089 2.76123 2.76823 2.77416 2.79094 2.80692 2.81556 2.83194 2.84402 2.86236 2.86477 2.87884 2.88461 2.91409 2.93720 2.97015 3.15368 3.19397 3.20138 3.21026 3.21734 3.22564 3.23044 3.23574 3.24615 3.25416 3.25517 3.25775 3.26383 3.26878 3.29105 3.29706 3.31694 3.32918 3.33716 3.43379 3.44238 3.44826 3.45307 3.47178 3.48192 3.48853 3.51238 3.62242 3.78552 3.79181 3.82714 3.83716 3.84835 3.85686 3.88989 3.90203 3.90948 3.91748 3.93825 3.94832 3.95061 3.96843 3.97794 3.99196 4.01073 4.01917 4.02600 4.04222 4.04647 4.05387 4.05703 4.06625 4.07488 4.09482 4.19257 4.32944 4.34301 4.45536 4.75644 4.76381 5.13581 5.14314 5.14573 5.14818 5.17093 5.17774 5.23177 5.23729 5.25742 5.40347 5.45848 5.46106 5.50946 5.51811 5.54227 5.55278 5.58244 5.59741 5.67556 5.76050 5.76696 5.77460 5.77887 5.80006 5.83550 5.83634 5.89171 6.43979 6.45181 6.49419 6.53669 6.55081 6.56906 6.65353 6.73865 6.77553 14.65642 50.01300 50.01646 50.02032 50.02754 50.03469 50.04165 50.04991 50.06096 50.08014 66.93861 66.95482 66.96565 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 0.934329 -0.380240 -0.489563 -0.399353 -0.852678 0.288598 0.278869 0.334651 0.370865 -0.724870 0.438601 -0.631000 0.365032 0.288199 0.270869 -0.659896 0.289806 -0.647507 0.336760 -0.723179 0.299580 -0.692333 0.334420 0.361024 -0.718243 0.377968 0.297526 -0.831214 0.466874 0.416104 -1.00000 -7.24104060e-02 -9.89470957e-01 4.53900236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1840 -2.5150 1.1537 2.7731 -130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568 -17.4084 1.1590 16.2494 0.4813 -0.4486 -4.4568 -1.6384 -40.4840 4.4559 -0.4248 -8.8056 -1.3797 -2.3412 -25.2382 5.6037 -11.9840 -2605.3829 -1655.6573 -820.9514 15.0847 -16.6816 -4.4551 -21.6248 5.8847 -17.3181 -651.3833 -645.3161 -375.5971 4.0516 -15.4679 3.2768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5014141 8.08E-9 2.941E-5 -7.6118054,2.9179724,4.6938329,9.0398719,4.4700731,4.7305731 C01 [X(B1F3H17O9)] -0.4453514 -0.9700438 0.2258285 0.000038727 0.000027335 0.000089228 -0.000012803 0.000008161 -0.000006296 0.000009222 -0.000036816 -0.000018048 0.000007142 -0.000015838 -0.000001496 -0.000080708 0.000010004 -0.000023111 0.000028293 -0.000002951 -0.000027929 -0.000003081 0.000018592 0.000033353 -0.000022994 -0.000018226 -0.000014464 -0.000007008 -0.000023172 -0.000003052 0.000057147 0.000009509 -0.000012039 -0.000022122 -0.000005209 0.000018643 0.000002218 0.000018406 0.000010718 0.000009013 0.000026274 0.000004965 -0.000006312 0.000019784 0.000010700 -0.000021754 -0.000004098 0.000008335 -0.000026912 0.000013329 -0.000030468 0.000010162 -0.000012425 0.000018242 -0.000002612 -0.000069340 -0.000068032 0.000026413 0.000052344 0.000035010 0.000017635 0.000029984 0.000001950 -0.000016412 0.000001300 0.000009651 -0.000062993 0.000030063 -0.000031137 0.000035699 -0.000020243 0.000002162 0.000024551 -0.000005189 0.000050184 0.000004835 -0.000005825 -0.000035447 -0.000001566 -0.000017324 0.000028695 0.000012049 0.000008839 -0.000014152 -0.000057790 -0.000019667 -0.000005176 -0.000012233 -0.000040412 0.000023475 0.000074193 0.000022814 -0.000054465 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:-.5506,-1.2047,.9778;-1.5221,-.9902,1.9742;.4377,-.1709,1.103;.0787,-2.4593,1.1601;-1.1106,-1.1167,-.3674;-1.446,-1.9755,-.6402;1.4493,-2.6504,-.3488;-1.5205,2.2921,1.3957;2.9756,.9478,-.4521;.151,2.5116,.3254;-.2436,2.4993,-.5769;3.2877,-.4786,.6896;3.1118,-1.2324,.0907;.2758,1.5772,.5535;2.4608,-.4161,1.1877;-2.3469,1.8759,1.7022;-2.0803,1.002,2.0236;2.1444,-2.4462,-.9914;1.7299,-1.8183,-1.614;2.5723,1.5491,-1.1126;2.0097,2.1519,-.6014;-3.0567,.9021,-.8732;-2.4993,.1213,-.7027;-3.0487,1.3548,-.0077;-.9825,2.204,-2.1914;-1.8187,1.7958,-1.8777;-.4695,1.4719,-2.5683;.7827,-.2324,-2.2936;1.4238,.4096,-1.913;.1364,-.428,-1.5907; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF3 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:-.5506,-1.2047,.9778;-1.5221,-.9902,1.9742;.4377,-.1709,1.103;.0787,-2.4593,1.1601;-1.1106,-1.1167,-.3674;-1.446,-1.9755,-.6402;1.4493,-2.6504,-.3488;-1.5205,2.2921,1.3957;2.9756,.9478,-.4521;.151,2.5116,.3254;-.2436,2.4993,-.5769;3.2877,-.4786,.6896;3.1118,-1.2324,.0907;.2758,1.5772,.5535;2.4608,-.416,1.1877;-2.3469,1.8759,1.7022;-2.0803,1.002,2.0236;2.1444,-2.4462,-.9914;1.7299,-1.8183,-1.614;2.5723,1.5491,-1.1126;2.0097,2.1519,-.6014;-3.0567,.9021,-.8732;-2.4993,.1213,-.7027;-3.0487,1.3547,-.0077;-.9825,2.204,-2.1914;-1.8187,1.7958,-1.8777;-.4695,1.4719,-2.5683;.7827,-.2324,-2.2936;1.4238,.4096,-1.913;.1364,-.428,-1.5907; Optimization acidity/ CONF3 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/CONF3/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 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.408 1.4357 1.4154 1.4597 1.8396 0.9614 1.8904 1.8777 0.9683 1.9969 0.9747 1.8535 0.98 0.9849 0.9698 1.7999 0.9787 0.9674 1.8921 0.9686 1.9203 0.9765 1.9683 0.9701 1.805 0.9744 0.9768 1.8277 0.9819 0.9702 0.9839 0.9747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 23 10 8 8 11 9 9 13 12 8 8 17 7 7 13 18 9 9 21 23 23 24 16 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 16 11 14 14 13 15 15 18 17 24 24 13 19 19 28 21 29 29 24 26 26 22 26 27 27 29 30 30 107.6725 110.5261 112.225 108.7202 107.5204 110.0422 126.7015 109.9639 118.9986 111.5747 106.1647 111.9846 97.5901 157.6881 98.8765 82.8667 104.7764 100.6947 97.0929 102.1988 159.3796 104.8463 98.381 98.6993 97.0528 104.7185 99.7367 160.4651 105.3556 99.9848 104.8914 102.2171 95.7692 104.7655 156.5998 97.5441 104.7832 105.1083 94.5126 84.7458 106.5014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 10 3 5 22 20 5 12 10 3 5 22 20 5 9 11 14 23 26 29 30 9 11 14 23 26 29 30 20 25 10 22 25 28 28 20 25 10 22 25 28 28 2 1 8 8 3 1 7 2 1 8 8 3 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.1893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2887 176.1116 171.1402 163.246 176.4597 174.2349 190.3139 181.1384 177.8608 170.9318 183.6019 180.5089 171.2179 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 16 16 10 10 8 8 14 14 13 13 15 15 9 15 12 12 8 17 7 13 18 18 9 9 21 21 23 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 16 16 18 18 19 19 20 20 20 20 22 22 22 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 10 10 16 16 25 25 25 25 20 20 20 20 13 13 18 18 24 24 19 19 28 28 28 28 28 28 24 24 25 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 11 14 17 24 26 27 26 27 21 29 21 29 18 18 7 19 22 22 28 28 29 30 19 30 19 30 16 16 11 27 11 27 -76.7159 163.5136 44.4069 -87.8309 34.8528 147.2836 153.9473 -83.3689 29.0619 35.6907 158.3744 -89.1947 50.0967 -46.3896 4.0152 108.8092 131.3132 -123.8928 -113.304 -8.5101 57.5601 -33.5139 -64.5641 -155.638 -175.2952 93.6308 57.8329 -46.0895 58.7463 -42.6279 -16.8764 -123.8678 67.0702 -39.9213 134.0004 28.7175 31.2267 -74.0563 -70.0045 29.748 -48.941 57.3775 58.1178 -48.4141 54.941 -45.0725 57.7838 -48.4087 -18.5477 66.9003 -127.0713 -41.6233 28.3618 -71.0444 -74.9698 29.6477 27.8724 132.4898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00083 0.00096 0.00115 0.00170 0.00201 0.00250 0.00306 0.00354 0.00430 0.00470 0.00606 0.00658 0.00705 0.00759 0.00842 0.00912 0.00948 0.01002 0.01075 0.01189 0.01250 0.01254 0.01358 0.01377 0.01487 0.01538 0.01585 0.01639 0.01682 0.01751 0.01870 0.02017 0.02103 0.02136 0.02256 0.02345 0.02551 0.02756 0.02872 0.02970 0.03088 0.03147 0.03886 0.04116 0.04881 0.05801 0.06502 0.06653 0.06849 0.07102 0.07618 0.07841 0.09154 0.10004 0.10219 0.10753 0.13104 0.14781 0.15394 0.21965 0.24018 0.26160 0.28861 0.38112 0.41001 0.43717 0.44866 0.45418 0.46007 0.46811 0.46944 0.47577 0.48007 0.48563 0.49075 0.49773 0.50345 0.50964 0.51099 0.51673 0.53976 0.56110 0.98723 Angle between quadratic step and forces= 74.70 degrees. 1 2 3 0.00144295 0.00000623 0.00000000 0.00000767 0.00000158 0.00000158 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 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 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 2.66083 2.71305 2.67471 2.75843 3.47632 1.81683 3.57227 3.54840 1.82991 3.77360 1.84185 3.50265 1.85198 1.86118 1.83274 3.40134 1.84947 1.82811 3.57555 1.83035 3.62889 1.84540 3.71954 1.83324 3.41096 1.84136 1.84583 3.45384 1.85561 1.83343 1.85932 1.84200 1.87924 1.92904 1.95870 1.89753 1.87659 1.92060 2.21136 1.91923 2.07692 1.94735 1.85292 1.95450 1.70327 2.75218 1.72572 1.44630 1.82869 1.75745 1.69459 1.78371 2.78170 1.82991 1.71707 1.72263 1.69389 1.82768 1.74073 2.80064 1.83880 1.74506 1.83070 1.78403 1.67149 1.82850 2.73318 1.70247 1.82881 1.83449 1.64956 1.47909 1.85880 2.90055 2.98955 3.07373 2.98696 2.84918 3.07980 3.04097 3.32160 3.16146 3.10426 2.98332 3.20446 3.15047 2.98832 -1.33895 2.85385 0.77505 -1.53294 0.60830 2.57058 2.68689 -1.45506 0.50723 0.62292 2.76416 -1.55674 0.87435 -0.80965 0.07008 1.89908 2.29185 -2.16234 -1.97753 -0.14853 1.00461 -0.58493 -1.12686 -2.71640 -3.05948 1.63417 1.00937 -0.80441 1.02532 -0.74400 -0.29455 -2.16190 1.17060 -0.69676 2.33875 0.50121 0.54501 -1.29253 -1.22181 0.51920 -0.85418 1.00143 1.01435 -0.84499 0.95890 -0.78666 1.00852 -0.84489 -0.32372 1.16763 -2.21781 -0.72646 0.49501 -1.23996 -1.30847 0.51745 0.48646 2.31238 0.00001 -0.00001 0.00002 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00008 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00009 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00006 0.00011 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00005 -0.00001 0.00008 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00016 -0.00004 0.00023 0.00074 -0.00002 -0.00048 0.00204 0.00003 0.00316 -0.00010 0.00025 -0.00002 -0.00001 -0.00003 0.00042 -0.00018 0.00008 0.00445 0.00007 -0.00338 0.00007 -0.00172 0.00009 0.00110 0.00010 0.00016 -0.00091 0.00013 -0.00010 -0.00004 -0.00017 -0.00017 0.00030 -0.00006 -0.00015 0.00015 -0.00007 0.00024 0.00010 0.00023 -0.00100 0.00331 -0.00438 0.00156 -0.00010 -0.00243 -0.00109 -0.00010 0.00010 -0.00016 -0.00000 -0.00233 -0.00002 0.00085 0.00037 -0.00179 -0.00010 -0.00250 0.00293 -0.00015 -0.00068 -0.00036 -0.00015 -0.00084 -0.00039 0.00196 0.00028 0.00088 0.00041 -0.00030 0.00122 -0.00043 -0.00001 0.00059 0.00190 -0.00203 0.00191 -0.00020 -0.00054 -0.00063 0.00063 0.00207 -0.00062 0.00069 0.00009 -0.00059 0.00223 0.00206 0.00215 -0.00677 -0.00190 -0.00046 -0.00662 -0.00175 -0.00031 -0.00648 -0.00161 -0.00017 -0.00186 0.00043 0.00041 -0.00027 0.00407 0.00339 0.00086 0.00018 -0.00161 -0.00163 0.00222 0.00220 -0.00073 -0.00075 0.00141 0.00143 -0.00101 -0.00166 -0.00077 -0.00150 -0.00215 -0.00288 0.00152 0.00203 0.00154 0.00204 -0.00150 -0.00165 0.00095 0.00001 -0.00183 -0.00205 -0.00787 -0.00522 0.00550 0.00584 0.00014 0.00128 0.00064 0.00178 0.00276 0.00380 -0.00149 -0.00033 -0.00170 -0.00054 -0.00006 0.00016 -0.00004 0.00023 0.00074 -0.00002 -0.00048 0.00204 0.00003 0.00316 -0.00010 0.00025 -0.00002 -0.00001 -0.00003 0.00042 -0.00018 0.00008 0.00445 0.00007 -0.00338 0.00007 -0.00172 0.00009 0.00110 0.00010 0.00016 -0.00091 0.00013 -0.00010 -0.00004 -0.00017 -0.00018 0.00030 -0.00006 -0.00015 0.00015 -0.00007 0.00024 0.00009 0.00023 -0.00100 0.00332 -0.00438 0.00156 -0.00010 -0.00242 -0.00109 -0.00010 0.00010 -0.00016 -0.00000 -0.00233 -0.00002 0.00085 0.00037 -0.00179 -0.00011 -0.00250 0.00293 -0.00015 -0.00068 -0.00036 -0.00015 -0.00084 -0.00039 0.00196 0.00028 0.00088 0.00041 -0.00030 0.00122 -0.00043 -0.00000 0.00059 0.00190 -0.00203 0.00191 -0.00019 -0.00054 -0.00063 0.00063 0.00207 -0.00062 0.00069 0.00009 -0.00059 0.00223 0.00206 0.00215 -0.00677 -0.00190 -0.00046 -0.00662 -0.00175 -0.00031 -0.00648 -0.00161 -0.00017 -0.00186 0.00043 0.00041 -0.00027 0.00407 0.00339 0.00086 0.00018 -0.00160 -0.00162 0.00221 0.00219 -0.00072 -0.00074 0.00141 0.00143 -0.00101 -0.00166 -0.00077 -0.00150 -0.00215 -0.00288 0.00152 0.00202 0.00154 0.00204 -0.00151 -0.00165 0.00095 0.00001 -0.00183 -0.00205 -0.00787 -0.00522 0.00550 0.00584 0.00014 0.00128 0.00064 0.00178 0.00276 0.00380 -0.00149 -0.00033 -0.00170 -0.00054 2.66077 2.71321 2.67467 2.75866 3.47706 1.81681 3.57179 3.55045 1.82994 3.77677 1.84175 3.50290 1.85196 1.86117 1.83271 3.40176 1.84929 1.82819 3.58000 1.83041 3.62551 1.84547 3.71783 1.83332 3.41206 1.84146 1.84599 3.45292 1.85574 1.83334 1.85928 1.84183 1.87906 1.92934 1.95864 1.89737 1.87674 1.92053 2.21160 1.91932 2.07715 1.94634 1.85624 1.95012 1.70483 2.75207 1.72329 1.44521 1.82859 1.75755 1.69443 1.78370 2.77937 1.82989 1.71792 1.72300 1.69210 1.82757 1.73824 2.80358 1.83865 1.74438 1.83034 1.78387 1.67065 1.82811 2.73514 1.70274 1.82969 1.83489 1.64925 1.48031 1.85837 2.90055 2.99014 3.07562 2.98493 2.85109 3.07961 3.04043 3.32098 3.16209 3.10632 2.98271 3.20515 3.15056 2.98772 -1.33672 2.85591 0.77719 -1.53971 0.60640 2.57012 2.68027 -1.45681 0.50692 0.61644 2.76254 -1.55691 0.87249 -0.80922 0.07049 1.89881 2.29592 -2.15895 -1.97667 -0.14835 1.00301 -0.58655 -1.12464 -2.71420 -3.06020 1.63342 1.01078 -0.80299 1.02430 -0.74565 -0.29532 -2.16340 1.16844 -0.69964 2.34027 0.50324 0.54655 -1.29049 -1.22332 0.51755 -0.85324 1.00144 1.01252 -0.84704 0.95103 -0.79188 1.01401 -0.83905 -0.32358 1.16891 -2.21718 -0.72469 0.49777 -1.23616 -1.30996 0.51712 0.48476 2.31185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.005581 0.001445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.639904e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1091.3279961568 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) -0.0359361828 0.000000 1.408050 0.000000 1.435685 2.295901 0.000000 1.415395 2.320245 2.317090 0.000000 1.459698 2.380789 2.335315 2.355882 0.000000 2.003338 2.794870 3.137358 2.408218 0.961423 0.000000 2.801726 4.120895 3.046129 2.047377 2.984302 2.987158 0.000000 3.652778 3.332878 3.160180 5.018834 3.859556 4.728867 6.024260 0.000000 4.371770 5.465577 3.179759 4.753932 4.578959 5.303887 3.909946 5.043522 0.000000 3.837754 4.216641 2.807571 5.040975 3.903311 4.859616 5.365307 1.996905 3.320940 0.000000 4.028733 4.507676 3.227394 5.263898 3.724370 4.633892 5.425662 2.358942 3.575791 0.984896 0.000000 3.917012 5.004611 2.896205 3.800285 4.568311 5.139656 3.028944 5.594152 1.853523 4.348896 4.789792 0.000000 3.768442 5.007934 3.049979 3.442178 4.248783 4.675398 2.228827 5.965232 2.250927 4.779046 5.062649 0.978695 0.000000 2.932942 3.441318 1.839591 4.086617 3.166632 4.124444 4.479331 2.108847 2.948969 0.969842 1.548500 3.649161 4.018864 0.000000 3.120036 4.100190 2.039628 3.138470 3.957789 4.586435 2.894181 4.819551 2.194132 3.827488 4.350492 0.967395 1.514536 3.024788 0.000000 3.638874 2.994819 3.507495 4.997139 3.842780 4.596868 6.253427 0.974666 5.816495 2.922122 3.163295 6.190135 6.485072 2.878765 5.350834 0.000000 2.881510 2.069519 2.926362 4.169828 3.338545 4.045162 5.605939 1.540096 5.629788 3.184519 3.518220 5.726002 5.973840 2.836084 4.830196 0.968579 0.000000 3.561151 4.935311 3.532118 2.982582 3.570983 3.638026 0.968347 6.448338 3.535716 5.503382 5.507484 2.829169 1.892100 4.697476 2.995011 6.790229 6.231200 0.000000 3.506349 4.912856 3.430075 3.291300 3.180406 3.325522 1.540080 6.043098 3.248568 5.000229 4.859244 3.086696 2.271268 4.282780 3.217122 6.423741 5.975268 0.976543 0.000000 4.658906 5.721892 3.524676 5.239296 4.607119 5.365801 4.413687 4.857414 0.980027 2.976035 3.019770 2.805571 3.078304 2.837291 3.027461 5.676936 5.637479 4.020022 3.507229 0.000000 4.507322 5.383341 3.281998 5.300467 4.524954 5.383163 4.841530 4.058431 1.550834 2.107921 2.280114 3.196780 3.625925 2.161125 3.162062 4.935860 4.994113 4.616610 4.106878 0.970108 0.000000 3.761007 3.747479 4.155423 5.026348 2.849333 3.305949 5.761942 3.072423 6.047185 3.783672 3.248408 6.678330 6.598178 3.687429 6.035522 2.843350 3.058599 6.186790 5.555295 5.671080 5.225389 0.000000 2.894756 3.058792 3.460055 4.095798 1.890365 2.347289 4.837293 3.173933 5.542654 3.714108 3.280084 5.982294 5.826383 3.376306 5.335258 2.980853 2.895559 5.314039 4.741182 5.284659 4.946244 0.974408 0.000000 3.709733 3.428870 3.964342 5.068649 3.161245 3.749549 6.032402 2.276672 6.054359 3.418592 3.082557 6.633017 6.682420 3.378864 5.909203 1.920326 2.277815 6.510191 5.956803 5.731783 5.155126 0.976773 1.518677 0.000000 4.674324 5.276953 4.302314 5.839950 3.790857 4.482089 5.733651 3.628283 4.502204 2.777334 1.799909 5.807834 5.812089 3.083944 5.489907 4.138706 4.518431 5.730800 4.885689 3.772143 3.388847 2.781158 2.975680 3.123904 0.000000 4.331843 4.763114 4.224200 5.561864 3.356365 3.986588 5.725959 3.324275 5.073158 3.040700 2.160550 6.151356 6.111845 3.216501 5.709909 3.619569 3.989904 5.872483 5.071886 4.463942 4.051269 1.827691 2.155915 2.281343 0.981945 0.000000 4.443529 5.272935 4.123051 5.445659 3.457711 4.068815 5.059776 4.182183 4.076918 3.136766 2.252145 5.341724 5.216196 3.211246 5.124235 4.682374 4.888868 4.966902 4.071042 3.372988 3.236892 3.145112 3.069973 3.636295 0.970211 1.549889 0.000000 3.664041 4.909253 3.414612 4.169264 2.842056 3.277074 3.173894 5.028857 3.097221 3.845516 3.385684 3.903173 3.479861 3.411457 3.868997 5.496000 5.325347 2.907026 1.968297 2.787675 3.170841 4.248075 3.664422 4.735439 3.010450 3.324758 2.132615 0.000000 3.854992 5.074260 3.225735 4.414064 3.337967 3.942628 3.436797 4.812507 2.198159 3.323953 2.988663 3.322106 3.092003 2.960538 3.372149 5.425628 5.303435 3.086197 2.268704 1.805001 2.258126 4.625865 4.115675 4.952415 3.014561 3.526522 2.267625 0.983912 0.000000 2.769903 3.971799 2.722655 3.420002 1.877735 2.408709 2.864525 4.366126 3.354212 3.508985 3.121118 3.890138 3.511052 2.939096 3.622532 4.724169 4.474593 2.909372 2.114931 3.173530 3.338317 3.532672 2.834973 3.978535 2.922371 2.974877 2.220848 0.974745 1.569405 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:-.0367,-1.7192,.0053;.9994,-2.5003,-.5415;-.3712,-.7053,-.9545;-1.1834,-2.5136,.2452;.3702,-1.0442,1.2339;.2126,-1.6162,1.9904;-2.5995,-1.2695,1.0443;2.5639,.2124,-1.6825;-2.1561,1.9167,-1.1781;1.1292,1.5942,-1.5408;1.3834,1.989,-.6751;-3.0265,.3129,-1.5029;-3.2997,.0675,-.5957;.5811,.8275,-1.3116;-2.2352,-.2286,-1.6315;3.1015,-.5589,-1.4254;2.4689,-1.2886,-1.351;-3.1582,-.4951,1.2052;-2.5461,.1864,1.5435;-1.57,2.6057,-.8007;-.7401,2.5377,-1.2983;3.004,.0365,1.3532;2.152,-.4344,1.3975;3.298,-.1535,.4413;1.732,2.4871,1.0191;2.2827,1.7138,1.2701;.8932,2.364,1.4909;-1.0058,1.4071,1.6521;-1.2099,1.8647,.8053;-.4796,.6197,1.4215; 0.5444601 0.4361039 0.3431528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.46D-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 -1012.50141410626 -1012.50141411 1 1.009398696156e+03 -4.599055985282e+03 1.485863815046e+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= 870000000 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 84.28% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.79D+01 1.26D+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= 3.87D+00 3.05D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.90D-02 2.43D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.43D-04 1.16D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-07 5.27D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.70D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.93D-13 4.86D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.80D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.707 0.091 96.013 0.113 -0.740 90.778 115.883 0.270 115.600 -1.307 -1.104 111.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10055.300S Mon Jul 31 23:12:26 2023 -24.55106 -24.54265 -24.53742 -19.03079 -19.01871 -19.01546 -19.01319 -19.01237 -19.01000 -19.00913 -19.00860 -19.00552 -6.75703 -1.09904 -1.05804 -1.05177 -0.92081 -0.91509 -0.91258 -0.90461 -0.90217 -0.89844 -0.89694 -0.88945 -0.88373 -0.48116 -0.43934 -0.43188 -0.42775 -0.42522 -0.42270 -0.41977 -0.41713 -0.41453 -0.41381 -0.39841 -0.39376 -0.34196 -0.32601 -0.31636 -0.30878 -0.30570 -0.30206 -0.29508 -0.29078 -0.28895 -0.28399 -0.28200 -0.27597 -0.27388 -0.26766 -0.25674 -0.22630 -0.21829 -0.21678 -0.21345 -0.21063 -0.20796 -0.20499 -0.20043 -0.19733 0.08404 0.11580 0.12272 0.12704 0.16618 0.17342 0.18000 0.18287 0.19183 0.21788 0.22401 0.22435 0.22740 0.23258 0.23390 0.23973 0.24583 0.26219 0.26900 0.27149 0.27495 0.27701 0.27959 0.29273 0.29573 0.30263 0.30573 0.30906 0.31373 0.31629 0.32312 0.32440 0.32888 0.33892 0.34135 0.34447 0.34644 0.35298 0.35769 0.35884 0.36401 0.36838 0.37555 0.37820 0.38064 0.38608 0.38669 0.39455 0.40166 0.40434 0.41443 0.41928 0.42411 0.44623 0.45276 0.45643 0.46645 0.48127 0.48992 0.50348 0.51227 0.52266 0.54327 0.56001 0.56186 0.57270 0.58512 0.59422 0.61313 0.61853 0.62470 0.63233 0.63885 0.64182 0.65277 0.65487 0.66297 0.67659 0.67990 0.68777 0.69344 0.70106 0.71504 0.72102 0.73894 0.74500 0.74856 0.75644 0.76245 0.77816 0.80126 0.81213 0.83213 0.87721 1.03777 1.05397 1.05665 1.06256 1.06797 1.08037 1.08631 1.09975 1.10363 1.11351 1.11559 1.12606 1.13479 1.13763 1.14067 1.14916 1.16044 1.17394 1.17785 1.19601 1.21132 1.22208 1.22529 1.23172 1.24208 1.26114 1.26543 1.28378 1.30405 1.34198 1.36026 1.37021 1.37393 1.38412 1.39862 1.41904 1.42666 1.43246 1.44564 1.44915 1.46484 1.47159 1.47591 1.47986 1.49302 1.49608 1.50146 1.51584 1.52548 1.53183 1.53938 1.54662 1.56108 1.56472 1.57248 1.57918 1.58961 1.60023 1.61479 1.62207 1.63435 1.65898 1.66748 1.67540 1.68512 1.70016 1.72582 1.73144 1.75389 1.76233 1.77372 1.77800 1.78479 1.78850 1.82574 1.83975 1.84669 1.85343 1.87241 1.89625 1.91585 1.92126 1.93246 1.96884 2.09768 2.16424 2.19685 2.22363 2.22745 2.23445 2.25913 2.26040 2.26979 2.31521 2.32643 2.34960 2.36223 2.38810 2.40808 2.42027 2.43855 2.45462 2.48288 2.48719 2.50269 2.54022 2.55378 2.71427 2.72089 2.76123 2.76823 2.77416 2.79094 2.80692 2.81556 2.83194 2.84402 2.86236 2.86477 2.87884 2.88461 2.91409 2.93720 2.97015 3.15368 3.19397 3.20138 3.21026 3.21734 3.22564 3.23044 3.23574 3.24615 3.25416 3.25517 3.25775 3.26383 3.26878 3.29105 3.29706 3.31694 3.32918 3.33716 3.43379 3.44238 3.44826 3.45307 3.47178 3.48192 3.48853 3.51238 3.62242 3.78552 3.79181 3.82714 3.83716 3.84835 3.85686 3.88989 3.90203 3.90948 3.91748 3.93825 3.94832 3.95061 3.96843 3.97794 3.99196 4.01073 4.01917 4.02600 4.04222 4.04647 4.05387 4.05703 4.06625 4.07488 4.09482 4.19257 4.32944 4.34301 4.45536 4.75644 4.76381 5.13581 5.14314 5.14573 5.14818 5.17093 5.17774 5.23177 5.23729 5.25742 5.40347 5.45848 5.46106 5.50946 5.51811 5.54227 5.55278 5.58244 5.59741 5.67556 5.76050 5.76696 5.77460 5.77887 5.80006 5.83550 5.83634 5.89171 6.43979 6.45181 6.49419 6.53669 6.55081 6.56906 6.65353 6.73865 6.77553 14.65642 50.01300 50.01646 50.02032 50.02754 50.03469 50.04165 50.04991 50.06096 50.08014 66.93861 66.95482 66.96565 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 0.934328 -0.380240 -0.489563 -0.399353 -0.852678 0.288598 0.278869 0.334651 0.370865 -0.724869 0.438601 -0.631000 0.365032 0.288199 0.270869 -0.659896 0.289806 -0.647507 0.336760 -0.723179 0.299580 -0.692333 0.334420 0.361024 -0.718244 0.377968 0.297526 -0.831214 0.466874 0.416105 -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 0.934328 -0.380240 -0.489563 -0.399353 -0.564080 0.001931 0.004902 -0.035439 -0.031879 -0.052734 0.003111 -0.042749 0.051765 -1.00000 -7.24107619e-02 -9.89471031e-01 4.53900970e-01 1.00706700e+02 9.08978028e-02 9.60132081e+01 1.13487001e-01 -7.39703991e-01 9.07784534e+01 -6.7115 -0.3005 0.0006 0.0007 0.0008 4.8959 48.2667 59.2660 60.8727 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 48.2540 59.2641 60.8708 65.3407 73.9105 78.3671 86.9952 89.1592 101.5134 116.1622 123.1454 126.6514 136.1862 161.1997 169.8832 174.6722 186.0812 190.3732 203.4710 212.7699 229.3671 234.6831 244.0664 249.4320 306.8758 349.0062 382.4696 411.3667 443.0354 463.4418 465.7829 476.8513 497.1755 506.0857 512.7497 524.8596 545.9573 554.9267 572.3330 586.7102 598.3168 630.7159 651.4227 664.6858 690.9480 716.4435 744.4674 770.2413 795.4249 809.0995 829.7877 866.9377 877.0149 924.7310 1019.4158 1040.0357 1057.2681 1088.8097 1160.6141 1672.8678 1683.3734 1688.0536 1696.7764 1703.5428 1710.5669 1719.5669 1729.7133 3400.6040 3420.6079 3491.2778 3517.5717 3560.3253 3591.6901 3596.8274 3616.3762 3632.6667 3651.0756 3712.5576 3723.3070 3738.3497 3768.2918 3773.7809 3793.0883 3873.0140 7.9570 10.0459 8.5090 8.3462 8.4099 8.1287 8.2695 7.6742 6.6734 7.7140 7.0785 6.5723 6.4495 7.5466 6.6073 7.3364 6.6660 8.0443 7.1015 7.0775 6.9319 7.3302 7.2076 6.3703 1.6844 8.5705 1.7757 1.1655 1.1208 1.2869 1.1826 1.6546 1.3386 1.1211 3.7859 3.0300 1.2553 1.0880 1.0472 1.0933 1.0535 1.0744 1.0696 1.0637 1.0648 1.0672 8.9507 1.0444 1.0463 1.0567 1.0507 1.0364 1.3197 1.8351 1.5247 2.3913 8.4056 1.0467 1.8316 1.0733 1.0737 1.0727 1.0742 1.0696 1.0731 1.0718 1.0697 1.0623 1.0622 1.0619 1.0599 1.0611 1.0608 1.0639 1.0599 1.0588 1.0733 1.0696 1.0681 1.0668 1.0710 1.0726 1.0666 1.0654 0.0109 0.0208 0.0186 0.0210 0.0271 0.0294 0.0369 0.0359 0.0405 0.0613 0.0632 0.0621 0.0705 0.1155 0.1124 0.1319 0.1360 0.1718 0.1732 0.1888 0.2149 0.2379 0.2530 0.2335 0.0935 0.6151 0.1530 0.1162 0.1296 0.1629 0.1512 0.2217 0.1950 0.1692 0.5864 0.4918 0.2205 0.1974 0.2021 0.2217 0.2222 0.2518 0.2674 0.2769 0.2995 0.3227 2.9228 0.3651 0.3901 0.4076 0.4263 0.4589 0.5980 0.9246 0.9335 1.5240 5.5359 0.7311 1.4536 1.7696 1.7926 1.8009 1.8221 1.8288 1.8501 1.8673 1.8857 7.2379 7.3222 7.6262 7.7270 7.9249 8.0631 8.1097 8.1667 8.2319 8.4297 8.6857 8.7239 8.7838 8.9606 9.0004 9.0410 9.4158 0.5437 0.0784 0.1977 0.5859 0.2872 1.0183 0.7064 0.0687 0.5656 2.5867 2.8863 4.0768 1.7714 3.4473 16.1227 8.2858 9.4216 45.8832 5.3745 22.7375 13.3036 37.3886 33.0510 10.6010 30.4688 1.2421 31.5807 17.2097 20.4009 17.7862 3.5221 6.1671 50.6178 47.0782 5.7427 18.5006 52.6580 24.4002 7.2740 67.9898 47.1098 257.2130 434.6734 150.3673 81.6643 310.2335 21.1931 320.0196 258.7842 161.0232 133.6296 61.3766 18.7945 309.0919 159.2668 270.7168 495.4574 8.8757 264.8735 149.9099 98.6274 40.1492 36.4109 73.4733 78.6558 139.0671 20.8732 104.5185 612.3392 570.5034 481.8217 554.8544 454.3780 346.6090 147.2106 506.1439 486.2889 173.8208 114.7952 383.1233 144.2322 447.9598 236.0512 43.2701 -0.04 0.01 -0.13 -0.03 0.04 -0.15 -0.05 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.5506,-1.2047,.9778;-1.5221,-.9902,1.9742;.4377,-.1709,1.103;.0787,-2.4593,1.1601;-1.1106,-1.1167,-.3674;-1.446,-1.9755,-.6402;1.4493,-2.6504,-.3488;-1.5205,2.2921,1.3957;2.9756,.9478,-.4521;.151,2.5116,.3254;-.2436,2.4993,-.5769;3.2877,-.4786,.6896;3.1118,-1.2324,.0907;.2758,1.5772,.5535;2.4608,-.416,1.1877;-2.3469,1.8759,1.7022;-2.0803,1.002,2.0236;2.1444,-2.4462,-.9914;1.7299,-1.8183,-1.614;2.5723,1.5491,-1.1126;2.0097,2.1519,-.6014;-3.0567,.9021,-.8732;-2.4993,.1213,-.7027;-3.0487,1.3547,-.0077;-.9825,2.204,-2.1914;-1.8187,1.7958,-1.8777;-.4695,1.4719,-2.5683;.7827,-.2324,-2.2936;1.4238,.4096,-1.913;.1364,-.428,-1.5907; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF3 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 1091.3279961568 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) -0.0359361828 0.000000 1.408050 0.000000 1.435685 2.295901 0.000000 1.415395 2.320245 2.317090 0.000000 1.459698 2.380789 2.335315 2.355882 0.000000 2.003338 2.794870 3.137358 2.408218 0.961423 0.000000 2.801726 4.120895 3.046129 2.047377 2.984302 2.987158 0.000000 3.652778 3.332878 3.160180 5.018834 3.859556 4.728867 6.024260 0.000000 4.371770 5.465577 3.179759 4.753932 4.578959 5.303887 3.909946 5.043522 0.000000 3.837754 4.216641 2.807571 5.040975 3.903311 4.859616 5.365307 1.996905 3.320940 0.000000 4.028733 4.507676 3.227394 5.263898 3.724370 4.633892 5.425662 2.358942 3.575791 0.984896 0.000000 3.917012 5.004611 2.896205 3.800285 4.568311 5.139656 3.028944 5.594152 1.853523 4.348896 4.789792 0.000000 3.768442 5.007934 3.049979 3.442178 4.248783 4.675398 2.228827 5.965232 2.250927 4.779046 5.062649 0.978695 0.000000 2.932942 3.441318 1.839591 4.086617 3.166632 4.124444 4.479331 2.108847 2.948969 0.969842 1.548500 3.649161 4.018864 0.000000 3.120036 4.100190 2.039628 3.138470 3.957789 4.586435 2.894181 4.819551 2.194132 3.827488 4.350492 0.967395 1.514536 3.024788 0.000000 3.638874 2.994819 3.507495 4.997139 3.842780 4.596868 6.253427 0.974666 5.816495 2.922122 3.163295 6.190135 6.485072 2.878765 5.350834 0.000000 2.881510 2.069519 2.926362 4.169828 3.338545 4.045162 5.605939 1.540096 5.629788 3.184519 3.518220 5.726002 5.973840 2.836084 4.830196 0.968579 0.000000 3.561151 4.935311 3.532118 2.982582 3.570983 3.638026 0.968347 6.448338 3.535716 5.503382 5.507484 2.829169 1.892100 4.697476 2.995011 6.790229 6.231200 0.000000 3.506349 4.912856 3.430075 3.291300 3.180406 3.325522 1.540080 6.043098 3.248568 5.000229 4.859244 3.086696 2.271268 4.282780 3.217122 6.423741 5.975268 0.976543 0.000000 4.658906 5.721892 3.524676 5.239296 4.607119 5.365801 4.413687 4.857414 0.980027 2.976035 3.019770 2.805571 3.078304 2.837291 3.027461 5.676936 5.637479 4.020022 3.507229 0.000000 4.507322 5.383341 3.281998 5.300467 4.524954 5.383163 4.841530 4.058431 1.550834 2.107921 2.280114 3.196780 3.625925 2.161125 3.162062 4.935860 4.994113 4.616610 4.106878 0.970108 0.000000 3.761007 3.747479 4.155423 5.026348 2.849333 3.305949 5.761942 3.072423 6.047185 3.783672 3.248408 6.678330 6.598178 3.687429 6.035522 2.843350 3.058599 6.186790 5.555295 5.671080 5.225389 0.000000 2.894756 3.058792 3.460055 4.095798 1.890365 2.347289 4.837293 3.173933 5.542654 3.714108 3.280084 5.982294 5.826383 3.376306 5.335258 2.980853 2.895559 5.314039 4.741182 5.284659 4.946244 0.974408 0.000000 3.709733 3.428870 3.964342 5.068649 3.161245 3.749549 6.032402 2.276672 6.054359 3.418592 3.082557 6.633017 6.682420 3.378864 5.909203 1.920326 2.277815 6.510191 5.956803 5.731783 5.155126 0.976773 1.518677 0.000000 4.674324 5.276953 4.302314 5.839950 3.790857 4.482089 5.733651 3.628283 4.502204 2.777334 1.799909 5.807834 5.812089 3.083944 5.489907 4.138706 4.518431 5.730800 4.885689 3.772143 3.388847 2.781158 2.975680 3.123904 0.000000 4.331843 4.763114 4.224200 5.561864 3.356365 3.986588 5.725959 3.324275 5.073158 3.040700 2.160550 6.151356 6.111845 3.216501 5.709909 3.619569 3.989904 5.872483 5.071886 4.463942 4.051269 1.827691 2.155915 2.281343 0.981945 0.000000 4.443529 5.272935 4.123051 5.445659 3.457711 4.068815 5.059776 4.182183 4.076918 3.136766 2.252145 5.341724 5.216196 3.211246 5.124235 4.682374 4.888868 4.966902 4.071042 3.372988 3.236892 3.145112 3.069973 3.636295 0.970211 1.549889 0.000000 3.664041 4.909253 3.414612 4.169264 2.842056 3.277074 3.173894 5.028857 3.097221 3.845516 3.385684 3.903173 3.479861 3.411457 3.868997 5.496000 5.325347 2.907026 1.968297 2.787675 3.170841 4.248075 3.664422 4.735439 3.010450 3.324758 2.132615 0.000000 3.854992 5.074260 3.225735 4.414064 3.337967 3.942628 3.436797 4.812507 2.198159 3.323953 2.988663 3.322106 3.092003 2.960538 3.372149 5.425628 5.303435 3.086197 2.268704 1.805001 2.258126 4.625865 4.115675 4.952415 3.014561 3.526522 2.267625 0.983912 0.000000 2.769903 3.971799 2.722655 3.420002 1.877735 2.408709 2.864525 4.366126 3.354212 3.508985 3.121118 3.890138 3.511052 2.939096 3.622532 4.724169 4.474593 2.909372 2.114931 3.173530 3.338317 3.532672 2.834973 3.978535 2.922371 2.974877 2.220848 0.974745 1.569405 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:-.0367,-1.7192,.0053;.9994,-2.5003,-.5415;-.3712,-.7053,-.9545;-1.1834,-2.5136,.2452;.3702,-1.0442,1.2339;.2126,-1.6162,1.9904;-2.5995,-1.2695,1.0443;2.5639,.2124,-1.6825;-2.1561,1.9167,-1.1781;1.1292,1.5942,-1.5408;1.3834,1.989,-.6751;-3.0265,.3129,-1.5029;-3.2997,.0675,-.5957;.5811,.8275,-1.3116;-2.2352,-.2286,-1.6315;3.1015,-.5589,-1.4254;2.4689,-1.2886,-1.351;-3.1582,-.4951,1.2052;-2.5461,.1864,1.5435;-1.57,2.6057,-.8007;-.7401,2.5377,-1.2983;3.004,.0365,1.3532;2.152,-.4344,1.3975;3.298,-.1535,.4413;1.732,2.4871,1.0191;2.2827,1.7138,1.2701;.8932,2.364,1.4909;-1.0058,1.4071,1.6521;-1.2099,1.8647,.8053;-.4796,.6197,1.4215; 0.5444601 0.4361039 0.3431528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.46D-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 -1012.50141410629 -1012.50141411 1 1.009398695951e+03 -4.599055987055e+03 1.485863817024e+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. 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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 0.934329 -0.380240 -0.489563 -0.399353 -0.852678 0.288598 0.278869 0.334651 0.370865 -0.724870 0.438601 -0.631000 0.365033 0.288199 0.270869 -0.659896 0.289806 -0.647507 0.336760 -0.723179 0.299580 -0.692333 0.334420 0.361024 -0.718243 0.377968 0.297526 -0.831214 0.466874 0.416105 -1.00000 -0.1840 -2.5150 1.1537 2.7731 -130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568 -17.4084 1.1590 16.2494 0.4813 -0.4486 -4.4568 -1.6384 -40.4840 4.4559 -0.4248 -8.8056 -1.3797 -2.3412 -25.2382 5.6037 -11.9840 -2605.3829 -1655.6573 -820.9514 15.0847 -16.6816 -4.4551 -21.6248 5.8847 -17.3181 -651.3833 -645.3161 -375.5971 4.0516 -15.4679 3.2768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5014141 RMSD=2.458e-09 Dipole=-0.4453515,-0.9700442,0.2258284 Quadrupole=-7.611806,2.9179721,4.6938339,9.0398712,4.470073,4.730574 PG=C01 [X(B1F3H17O9)] 0 -0.5506291307 -1.2047048542 0.9777743539 0 -1.5220982967 -0.9902346754 1.9741951621 0 0.4377078817 -0.1709209094 1.1029629184 0 0.0787004954 -2.4593168591 1.1600831089 0 -1.1106303771 -1.1167053955 -0.3673548533 0 -1.4459511572 -1.9754700709 -0.6401514971 0 1.4493238173 -2.6504426274 -0.3487631951 0 -1.5205452896 2.2920592954 1.3957298739 0 2.9756228733 0.9478073686 -0.4521253502 0 0.1509568632 2.5115551128 0.3254339051 0 -0.2436387846 2.4992809536 -0.576876054 0 3.2876936908 -0.4786267417 0.6895597147 0 3.1118065471 -1.2324447354 0.0906721237 0 0.2758260331 1.5772253837 0.55353147 0 2.4607784614 -0.4160504653 1.1877050879 0 -2.3468990368 1.8758871503 1.7021832646 0 -2.0802802028 1.0019738929 2.0236410218 0 2.1443504564 -2.4462308239 -0.9913611445 0 1.7299121941 -1.818335309 -1.6139565043 0 2.5722517071 1.5491145725 -1.1125595983 0 2.0097259186 2.1519063972 -0.6013682548 0 -3.0567122329 0.9021050397 -0.8731907019 0 -2.4993228653 0.1212559365 -0.7027117438 0 -3.0486711472 1.354750245 -0.0076657244 0 -0.982513554 2.2040157245 -2.1913590265 0 -1.8186967854 1.7957780765 -1.8777415468 0 -0.4694635522 1.471868734 -2.5682541072 0 0.7827380485 -0.2324237137 -2.2936160282 0 1.4237942363 0.4096439045 -1.9129854257 0 0.1363561559 -0.4280208973 -1.5907220087 Gaussian 16 31-Jul-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:-.5506,-1.2047,.9778;-1.5221,-.9902,1.9742;.4377,-.1709,1.103;.0787,-2.4593,1.1601;-1.1106,-1.1167,-.3674;-1.446,-1.9755,-.6402;1.4493,-2.6504,-.3488;-1.5205,2.2921,1.3957;2.9756,.9478,-.4521;.151,2.5116,.3254;-.2436,2.4993,-.5769;3.2877,-.4786,.6896;3.1118,-1.2324,.0907;.2758,1.5772,.5535;2.4608,-.416,1.1877;-2.3469,1.8759,1.7022;-2.0803,1.002,2.0236;2.1444,-2.4462,-.9914;1.7299,-1.8183,-1.614;2.5723,1.5491,-1.1126;2.0097,2.1519,-.6014;-3.0567,.9021,-.8732;-2.4993,.1213,-.7027;-3.0487,1.3547,-.0077;-.9825,2.204,-2.1914;-1.8187,1.7958,-1.8777;-.4695,1.4719,-2.5683;.7827,-.2324,-2.2936;1.4238,.4096,-1.913;.1364,-.428,-1.5907; 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/ CONF3 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 1091.3279961568 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) -0.0359361828 0.000000 1.408050 0.000000 1.435685 2.295901 0.000000 1.415395 2.320245 2.317090 0.000000 1.459698 2.380789 2.335315 2.355882 0.000000 2.003338 2.794870 3.137358 2.408218 0.961423 0.000000 2.801726 4.120895 3.046129 2.047377 2.984302 2.987158 0.000000 3.652778 3.332878 3.160180 5.018834 3.859556 4.728867 6.024260 0.000000 4.371770 5.465577 3.179759 4.753932 4.578959 5.303887 3.909946 5.043522 0.000000 3.837754 4.216641 2.807571 5.040975 3.903311 4.859616 5.365307 1.996905 3.320940 0.000000 4.028733 4.507676 3.227394 5.263898 3.724370 4.633892 5.425662 2.358942 3.575791 0.984896 0.000000 3.917012 5.004611 2.896205 3.800285 4.568311 5.139656 3.028944 5.594152 1.853523 4.348896 4.789792 0.000000 3.768442 5.007934 3.049979 3.442178 4.248783 4.675398 2.228827 5.965232 2.250927 4.779046 5.062649 0.978695 0.000000 2.932942 3.441318 1.839591 4.086617 3.166632 4.124444 4.479331 2.108847 2.948969 0.969842 1.548500 3.649161 4.018864 0.000000 3.120036 4.100190 2.039628 3.138470 3.957789 4.586435 2.894181 4.819551 2.194132 3.827488 4.350492 0.967395 1.514536 3.024788 0.000000 3.638874 2.994819 3.507495 4.997139 3.842780 4.596868 6.253427 0.974666 5.816495 2.922122 3.163295 6.190135 6.485072 2.878765 5.350834 0.000000 2.881510 2.069519 2.926362 4.169828 3.338545 4.045162 5.605939 1.540096 5.629788 3.184519 3.518220 5.726002 5.973840 2.836084 4.830196 0.968579 0.000000 3.561151 4.935311 3.532118 2.982582 3.570983 3.638026 0.968347 6.448338 3.535716 5.503382 5.507484 2.829169 1.892100 4.697476 2.995011 6.790229 6.231200 0.000000 3.506349 4.912856 3.430075 3.291300 3.180406 3.325522 1.540080 6.043098 3.248568 5.000229 4.859244 3.086696 2.271268 4.282780 3.217122 6.423741 5.975268 0.976543 0.000000 4.658906 5.721892 3.524676 5.239296 4.607119 5.365801 4.413687 4.857414 0.980027 2.976035 3.019770 2.805571 3.078304 2.837291 3.027461 5.676936 5.637479 4.020022 3.507229 0.000000 4.507322 5.383341 3.281998 5.300467 4.524954 5.383163 4.841530 4.058431 1.550834 2.107921 2.280114 3.196780 3.625925 2.161125 3.162062 4.935860 4.994113 4.616610 4.106878 0.970108 0.000000 3.761007 3.747479 4.155423 5.026348 2.849333 3.305949 5.761942 3.072423 6.047185 3.783672 3.248408 6.678330 6.598178 3.687429 6.035522 2.843350 3.058599 6.186790 5.555295 5.671080 5.225389 0.000000 2.894756 3.058792 3.460055 4.095798 1.890365 2.347289 4.837293 3.173933 5.542654 3.714108 3.280084 5.982294 5.826383 3.376306 5.335258 2.980853 2.895559 5.314039 4.741182 5.284659 4.946244 0.974408 0.000000 3.709733 3.428870 3.964342 5.068649 3.161245 3.749549 6.032402 2.276672 6.054359 3.418592 3.082557 6.633017 6.682420 3.378864 5.909203 1.920326 2.277815 6.510191 5.956803 5.731783 5.155126 0.976773 1.518677 0.000000 4.674324 5.276953 4.302314 5.839950 3.790857 4.482089 5.733651 3.628283 4.502204 2.777334 1.799909 5.807834 5.812089 3.083944 5.489907 4.138706 4.518431 5.730800 4.885689 3.772143 3.388847 2.781158 2.975680 3.123904 0.000000 4.331843 4.763114 4.224200 5.561864 3.356365 3.986588 5.725959 3.324275 5.073158 3.040700 2.160550 6.151356 6.111845 3.216501 5.709909 3.619569 3.989904 5.872483 5.071886 4.463942 4.051269 1.827691 2.155915 2.281343 0.981945 0.000000 4.443529 5.272935 4.123051 5.445659 3.457711 4.068815 5.059776 4.182183 4.076918 3.136766 2.252145 5.341724 5.216196 3.211246 5.124235 4.682374 4.888868 4.966902 4.071042 3.372988 3.236892 3.145112 3.069973 3.636295 0.970211 1.549889 0.000000 3.664041 4.909253 3.414612 4.169264 2.842056 3.277074 3.173894 5.028857 3.097221 3.845516 3.385684 3.903173 3.479861 3.411457 3.868997 5.496000 5.325347 2.907026 1.968297 2.787675 3.170841 4.248075 3.664422 4.735439 3.010450 3.324758 2.132615 0.000000 3.854992 5.074260 3.225735 4.414064 3.337967 3.942628 3.436797 4.812507 2.198159 3.323953 2.988663 3.322106 3.092003 2.960538 3.372149 5.425628 5.303435 3.086197 2.268704 1.805001 2.258126 4.625865 4.115675 4.952415 3.014561 3.526522 2.267625 0.983912 0.000000 2.769903 3.971799 2.722655 3.420002 1.877735 2.408709 2.864525 4.366126 3.354212 3.508985 3.121118 3.890138 3.511052 2.939096 3.622532 4.724169 4.474593 2.909372 2.114931 3.173530 3.338317 3.532672 2.834973 3.978535 2.922371 2.974877 2.220848 0.974745 1.569405 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:-.0367,-1.7192,.0053;.9994,-2.5003,-.5415;-.3712,-.7053,-.9545;-1.1834,-2.5136,.2452;.3702,-1.0442,1.2339;.2126,-1.6162,1.9904;-2.5995,-1.2695,1.0443;2.5639,.2124,-1.6825;-2.1561,1.9167,-1.1781;1.1292,1.5942,-1.5408;1.3834,1.989,-.6751;-3.0265,.3129,-1.5029;-3.2997,.0675,-.5957;.5811,.8275,-1.3116;-2.2352,-.2286,-1.6315;3.1015,-.5589,-1.4254;2.4689,-1.2886,-1.351;-3.1582,-.4951,1.2052;-2.5461,.1864,1.5435;-1.57,2.6057,-.8007;-.7401,2.5377,-1.2983;3.004,.0365,1.3532;2.152,-.4344,1.3975;3.298,-.1535,.4413;1.732,2.4871,1.0191;2.2827,1.7138,1.2701;.8932,2.364,1.4909;-1.0058,1.4071,1.6521;-1.2099,1.8647,.8053;-.4796,.6197,1.4215; 0.5444601 0.4361039 0.3431528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.46D-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 -1012.50141410629 -1012.50141411 1 1.009398695951e+03 -4.599055987055e+03 1.485863817024e+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. PT4639.300S Mon Jul 31 23:23:41 2023 -24.55106 -24.54265 -24.53742 -19.03079 -19.01871 -19.01546 -19.01319 -19.01237 -19.01000 -19.00913 -19.00860 -19.00552 -6.75703 -1.09904 -1.05804 -1.05177 -0.92081 -0.91509 -0.91258 -0.90461 -0.90217 -0.89844 -0.89694 -0.88945 -0.88373 -0.48116 -0.43934 -0.43188 -0.42775 -0.42522 -0.42270 -0.41977 -0.41713 -0.41453 -0.41381 -0.39841 -0.39376 -0.34196 -0.32601 -0.31636 -0.30878 -0.30570 -0.30206 -0.29508 -0.29078 -0.28895 -0.28399 -0.28200 -0.27597 -0.27388 -0.26766 -0.25674 -0.22630 -0.21829 -0.21678 -0.21345 -0.21063 -0.20796 -0.20499 -0.20043 -0.19733 0.08404 0.11580 0.12272 0.12704 0.16618 0.17342 0.18000 0.18287 0.19183 0.21788 0.22401 0.22435 0.22740 0.23258 0.23390 0.23973 0.24583 0.26219 0.26900 0.27149 0.27495 0.27701 0.27959 0.29273 0.29573 0.30263 0.30573 0.30906 0.31373 0.31629 0.32312 0.32440 0.32888 0.33892 0.34135 0.34447 0.34644 0.35298 0.35769 0.35884 0.36401 0.36838 0.37555 0.37820 0.38064 0.38608 0.38669 0.39455 0.40166 0.40434 0.41443 0.41928 0.42411 0.44623 0.45276 0.45643 0.46645 0.48127 0.48992 0.50348 0.51227 0.52266 0.54327 0.56001 0.56186 0.57270 0.58512 0.59422 0.61313 0.61853 0.62470 0.63233 0.63885 0.64182 0.65277 0.65487 0.66297 0.67659 0.67990 0.68777 0.69344 0.70106 0.71504 0.72102 0.73894 0.74500 0.74856 0.75644 0.76245 0.77816 0.80126 0.81213 0.83213 0.87721 1.03777 1.05397 1.05665 1.06256 1.06797 1.08037 1.08631 1.09975 1.10363 1.11351 1.11559 1.12606 1.13479 1.13763 1.14067 1.14916 1.16044 1.17394 1.17785 1.19601 1.21132 1.22208 1.22529 1.23172 1.24208 1.26114 1.26543 1.28378 1.30405 1.34198 1.36026 1.37021 1.37393 1.38412 1.39862 1.41904 1.42666 1.43246 1.44564 1.44915 1.46484 1.47159 1.47591 1.47986 1.49302 1.49608 1.50146 1.51584 1.52548 1.53183 1.53938 1.54662 1.56108 1.56472 1.57248 1.57918 1.58961 1.60023 1.61479 1.62207 1.63435 1.65898 1.66748 1.67540 1.68512 1.70016 1.72582 1.73144 1.75389 1.76233 1.77372 1.77800 1.78479 1.78850 1.82574 1.83975 1.84669 1.85343 1.87241 1.89625 1.91585 1.92126 1.93246 1.96884 2.09768 2.16424 2.19685 2.22363 2.22745 2.23445 2.25913 2.26040 2.26979 2.31521 2.32643 2.34960 2.36223 2.38810 2.40808 2.42027 2.43855 2.45462 2.48288 2.48719 2.50269 2.54022 2.55378 2.71427 2.72089 2.76123 2.76823 2.77416 2.79094 2.80692 2.81556 2.83194 2.84402 2.86236 2.86477 2.87884 2.88461 2.91409 2.93720 2.97015 3.15368 3.19397 3.20138 3.21026 3.21734 3.22564 3.23044 3.23574 3.24615 3.25416 3.25517 3.25775 3.26383 3.26878 3.29105 3.29706 3.31694 3.32918 3.33716 3.43379 3.44238 3.44826 3.45307 3.47178 3.48192 3.48853 3.51238 3.62242 3.78552 3.79181 3.82714 3.83716 3.84835 3.85686 3.88989 3.90203 3.90948 3.91748 3.93825 3.94832 3.95061 3.96843 3.97794 3.99196 4.01073 4.01917 4.02600 4.04222 4.04647 4.05387 4.05703 4.06625 4.07488 4.09482 4.19257 4.32944 4.34301 4.45536 4.75644 4.76381 5.13581 5.14314 5.14573 5.14818 5.17093 5.17774 5.23177 5.23729 5.25742 5.40347 5.45848 5.46106 5.50946 5.51811 5.54227 5.55278 5.58244 5.59741 5.67556 5.76049 5.76696 5.77460 5.77887 5.80006 5.83550 5.83634 5.89171 6.43979 6.45181 6.49419 6.53669 6.55081 6.56906 6.65353 6.73865 6.77553 14.65642 50.01300 50.01646 50.02032 50.02754 50.03469 50.04165 50.04991 50.06096 50.08014 66.93861 66.95482 66.96565 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 0.934329 -0.380240 -0.489563 -0.399353 -0.852678 0.288598 0.278869 0.334651 0.370865 -0.724870 0.438601 -0.631000 0.365033 0.288199 0.270869 -0.659896 0.289806 -0.647507 0.336760 -0.723179 0.299580 -0.692333 0.334420 0.361024 -0.718243 0.377968 0.297526 -0.831214 0.466874 0.416105 -1.00000 -0.1840 -2.5150 1.1537 2.7731 -130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568 -17.4084 1.1590 16.2494 0.4813 -0.4486 -4.4568 -1.6384 -40.4840 4.4559 -0.4248 -8.8056 -1.3797 -2.3412 -25.2382 5.6037 -11.9840 -2605.3829 -1655.6573 -820.9514 15.0847 -16.6816 -4.4551 -21.6248 5.8847 -17.3181 -651.3833 -645.3161 -375.5971 4.0516 -15.4679 3.2768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5014141 RMSD=2.458e-09 Dipole=-0.4453515,-0.9700442,0.2258284 Quadrupole=-7.611806,2.9179721,4.6938339,9.0398712,4.470073,4.730574 PG=C01 [X(B1F3H17O9)] 0 -0.5506291307 -1.2047048542 0.9777743539 0 -1.5220982967 -0.9902346754 1.9741951621 0 0.4377078817 -0.1709209094 1.1029629184 0 0.0787004954 -2.4593168591 1.1600831089 0 -1.1106303771 -1.1167053955 -0.3673548533 0 -1.4459511572 -1.9754700709 -0.6401514971 0 1.4493238173 -2.6504426274 -0.3487631951 0 -1.5205452896 2.2920592954 1.3957298739 0 2.9756228733 0.9478073686 -0.4521253502 0 0.1509568632 2.5115551128 0.3254339051 0 -0.2436387846 2.4992809536 -0.576876054 0 3.2876936908 -0.4786267417 0.6895597147 0 3.1118065471 -1.2324447354 0.0906721237 0 0.2758260331 1.5772253837 0.55353147 0 2.4607784614 -0.4160504653 1.1877050879 0 -2.3468990368 1.8758871503 1.7021832646 0 -2.0802802028 1.0019738929 2.0236410218 0 2.1443504564 -2.4462308239 -0.9913611445 0 1.7299121941 -1.818335309 -1.6139565043 0 2.5722517071 1.5491145725 -1.1125595983 0 2.0097259186 2.1519063972 -0.6013682548 0 -3.0567122329 0.9021050397 -0.8731907019 0 -2.4993228653 0.1212559365 -0.7027117438 0 -3.0486711472 1.354750245 -0.0076657244 0 -0.982513554 2.2040157245 -2.1913590265 0 -1.8186967854 1.7957780765 -1.8777415468 0 -0.4694635522 1.471868734 -2.5682541072 0 0.7827380485 -0.2324237137 -2.2936160282 0 1.4237942363 0.4096439045 -1.9129854257 0 0.1363561559 -0.4280208973 -1.5907220087 Gaussian 16 31-Jul-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:-.5506,-1.2047,.9778;-1.5221,-.9902,1.9742;.4377,-.1709,1.103;.0787,-2.4593,1.1601;-1.1106,-1.1167,-.3674;-1.446,-1.9755,-.6402;1.4493,-2.6504,-.3488;-1.5205,2.2921,1.3957;2.9756,.9478,-.4521;.151,2.5116,.3254;-.2436,2.4993,-.5769;3.2877,-.4786,.6896;3.1118,-1.2324,.0907;.2758,1.5772,.5535;2.4608,-.416,1.1877;-2.3469,1.8759,1.7022;-2.0803,1.002,2.0236;2.1444,-2.4462,-.9914;1.7299,-1.8183,-1.614;2.5723,1.5491,-1.1126;2.0097,2.1519,-.6014;-3.0567,.9021,-.8732;-2.4993,.1213,-.7027;-3.0487,1.3547,-.0077;-.9825,2.204,-2.1914;-1.8187,1.7958,-1.8777;-.4695,1.4719,-2.5683;.7827,-.2324,-2.2936;1.4238,.4096,-1.913;.1364,-.428,-1.5907; 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/ CONF3 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 1091.3279961568 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) -0.0359361828 0.000000 1.408050 0.000000 1.435685 2.295901 0.000000 1.415395 2.320245 2.317090 0.000000 1.459698 2.380789 2.335315 2.355882 0.000000 2.003338 2.794870 3.137358 2.408218 0.961423 0.000000 2.801726 4.120895 3.046129 2.047377 2.984302 2.987158 0.000000 3.652778 3.332878 3.160180 5.018834 3.859556 4.728867 6.024260 0.000000 4.371770 5.465577 3.179759 4.753932 4.578959 5.303887 3.909946 5.043522 0.000000 3.837754 4.216641 2.807571 5.040975 3.903311 4.859616 5.365307 1.996905 3.320940 0.000000 4.028733 4.507676 3.227394 5.263898 3.724370 4.633892 5.425662 2.358942 3.575791 0.984896 0.000000 3.917012 5.004611 2.896205 3.800285 4.568311 5.139656 3.028944 5.594152 1.853523 4.348896 4.789792 0.000000 3.768442 5.007934 3.049979 3.442178 4.248783 4.675398 2.228827 5.965232 2.250927 4.779046 5.062649 0.978695 0.000000 2.932942 3.441318 1.839591 4.086617 3.166632 4.124444 4.479331 2.108847 2.948969 0.969842 1.548500 3.649161 4.018864 0.000000 3.120036 4.100190 2.039628 3.138470 3.957789 4.586435 2.894181 4.819551 2.194132 3.827488 4.350492 0.967395 1.514536 3.024788 0.000000 3.638874 2.994819 3.507495 4.997139 3.842780 4.596868 6.253427 0.974666 5.816495 2.922122 3.163295 6.190135 6.485072 2.878765 5.350834 0.000000 2.881510 2.069519 2.926362 4.169828 3.338545 4.045162 5.605939 1.540096 5.629788 3.184519 3.518220 5.726002 5.973840 2.836084 4.830196 0.968579 0.000000 3.561151 4.935311 3.532118 2.982582 3.570983 3.638026 0.968347 6.448338 3.535716 5.503382 5.507484 2.829169 1.892100 4.697476 2.995011 6.790229 6.231200 0.000000 3.506349 4.912856 3.430075 3.291300 3.180406 3.325522 1.540080 6.043098 3.248568 5.000229 4.859244 3.086696 2.271268 4.282780 3.217122 6.423741 5.975268 0.976543 0.000000 4.658906 5.721892 3.524676 5.239296 4.607119 5.365801 4.413687 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2.960538 3.372149 5.425628 5.303435 3.086197 2.268704 1.805001 2.258126 4.625865 4.115675 4.952415 3.014561 3.526522 2.267625 0.983912 0.000000 2.769903 3.971799 2.722655 3.420002 1.877735 2.408709 2.864525 4.366126 3.354212 3.508985 3.121118 3.890138 3.511052 2.939096 3.622532 4.724169 4.474593 2.909372 2.114931 3.173530 3.338317 3.532672 2.834973 3.978535 2.922371 2.974877 2.220848 0.974745 1.569405 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:-.0367,-1.7192,.0053;.9994,-2.5003,-.5415;-.3712,-.7053,-.9545;-1.1834,-2.5136,.2452;.3702,-1.0442,1.2339;.2126,-1.6162,1.9904;-2.5995,-1.2695,1.0443;2.5639,.2124,-1.6825;-2.1561,1.9167,-1.1781;1.1292,1.5942,-1.5408;1.3834,1.989,-.6751;-3.0265,.3129,-1.5029;-3.2997,.0675,-.5957;.5811,.8275,-1.3116;-2.2352,-.2286,-1.6315;3.1015,-.5589,-1.4254;2.4689,-1.2886,-1.351;-3.1582,-.4951,1.2052;-2.5461,.1864,1.5435;-1.57,2.6057,-.8007;-.7401,2.5377,-1.2983;3.004,.0365,1.3532;2.152,-.4344,1.3975;3.298,-.1535,.4413;1.732,2.4871,1.0191;2.2827,1.7138,1.2701;.8932,2.364,1.4909;-1.0058,1.4071,1.6521;-1.2099,1.8647,.8053;-.4796,.6197,1.4215; 0.5444601 0.4361039 0.3431528 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.61D-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 -1012.50797222302 -1012.55332877825 -0.045356555238 -1012.55361209994 -0.000283321682 -1012.55414637195 -0.000534272013 -1012.55418308292 -0.000036710968 -1012.55418438224 -0.000001299327 -1012.55418453769 -0.000000155445 -1012.55418456134 -0.000000023652 -1012.55418456167 -0.000000000324 -1012.55418456187 -0.000000000201 -1012.55418456 10 1.009234485047e+03 -4.599529339895e+03 1.486448610312e+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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5.41093 5.42356 5.42737 5.43527 5.44075 5.44667 5.45285 5.47207 5.48022 5.48866 5.49419 5.49751 5.50756 5.52831 5.53512 5.54723 5.55880 5.56334 5.56768 5.57219 5.59754 5.60855 5.63325 5.66544 5.69344 5.69962 5.70434 5.70941 5.71510 5.72703 5.73188 5.73578 5.73681 5.75263 5.75846 5.78104 5.79481 5.80158 5.81920 5.83025 5.84223 5.86309 5.88434 5.88649 5.90413 5.91720 5.93668 5.93746 5.95564 5.98034 6.01783 6.04301 6.06431 6.20017 6.56221 6.60926 6.64401 6.66482 6.68526 6.73799 6.75979 6.76749 6.77041 6.77715 6.80235 6.82312 6.84562 6.87409 6.91363 6.98519 6.98876 7.01511 7.04896 7.08244 7.08802 7.10647 7.11095 7.11972 7.12647 7.13866 7.14075 7.16572 7.17427 7.18664 7.19260 7.20109 7.20356 7.22157 7.22709 7.23804 7.24563 7.27251 7.35516 7.46087 7.47669 7.51532 7.56131 7.57789 7.77738 8.15442 8.18928 14.47176 14.47372 14.47892 14.48286 14.49016 14.49223 14.49429 14.49739 14.50236 14.50584 14.51371 14.51648 14.52356 14.52524 14.52835 14.53837 14.55126 14.55555 14.55764 14.56827 14.57358 14.57870 14.58698 14.59899 14.61602 14.63067 14.69303 14.76552 14.79405 14.79872 14.80598 14.80850 14.81422 14.81468 14.90299 14.92589 15.10103 15.18408 15.19149 15.19398 15.19460 15.19869 15.20045 15.21460 15.21746 16.13800 19.45537 19.47894 19.48223 19.50175 19.51348 19.52001 19.53378 19.54464 19.56617 19.58407 19.63213 19.68874 19.69997 19.74202 19.76445 50.13675 50.14258 50.14997 50.15397 50.16529 50.16930 50.18188 50.18474 50.29328 67.10244 67.18131 67.18827 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 1.153861 -0.464938 -0.460577 -0.470834 -0.908989 0.247897 0.279348 0.309174 0.352602 -0.834792 0.433870 -0.638247 0.341864 0.390541 0.277543 -0.601528 0.274647 -0.614459 0.315790 -0.651956 0.264416 -0.731299 0.392696 0.330986 -0.649839 0.360781 0.260854 -0.897754 0.457428 0.480914 -1.00000 -0.1860 -2.1902 1.0986 2.4573 -127.5034 -110.2391 -95.6665 0.4476 -0.5854 -4.2584 -16.3670 0.8972 15.4698 0.4476 -0.5854 -4.2584 -1.3792 -36.5697 4.1948 -0.3458 -7.2542 -1.6564 -2.4193 -23.9699 5.4449 -12.0550 -2551.4095 -1634.8785 -815.9332 13.4410 -17.9743 -3.5266 -19.7553 6.0586 -17.0708 -645.1066 -633.5527 -374.0660 3.9608 -16.3249 2.9166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 31-Jul-2023 0 Single Point acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5541846 RMSD=4.050e-09 Dipole=-0.3924044,-0.8677743,0.1663649 Quadrupole=-7.2161819,2.7946399,4.421542,8.4820913,4.1948228,4.6330462 PG=C01 [X(B1F3H17O9)] 0 -0.5506291307 -1.2047048542 0.9777743539 0 -1.5220982967 -0.9902346754 1.9741951621 0 0.4377078817 -0.1709209094 1.1029629184 0 0.0787004954 -2.4593168591 1.1600831089 0 -1.1106303771 -1.1167053955 -0.3673548533 0 -1.4459511572 -1.9754700709 -0.6401514971 0 1.4493238173 -2.6504426274 -0.3487631951 0 -1.5205452896 2.2920592954 1.3957298739 0 2.9756228733 0.9478073686 -0.4521253502 0 0.1509568632 2.5115551128 0.3254339051 0 -0.2436387846 2.4992809536 -0.576876054 0 3.2876936908 -0.4786267417 0.6895597147 0 3.1118065471 -1.2324447354 0.0906721237 0 0.2758260331 1.5772253837 0.55353147 0 2.4607784614 -0.4160504653 1.1877050879 0 -2.3468990368 1.8758871503 1.7021832646 0 -2.0802802028 1.0019738929 2.0236410218 0 2.1443504564 -2.4462308239 -0.9913611445 0 1.7299121941 -1.818335309 -1.6139565043 0 2.5722517071 1.5491145725 -1.1125595983 0 2.0097259186 2.1519063972 -0.6013682548 0 -3.0567122329 0.9021050397 -0.8731907019 0 -2.4993228653 0.1212559365 -0.7027117438 0 -3.0486711472 1.354750245 -0.0076657244 0 -0.982513554 2.2040157245 -2.1913590265 0 -1.8186967854 1.7957780765 -1.8777415468 0 -0.4694635522 1.471868734 -2.5682541072 0 0.7827380485 -0.2324237137 -2.2936160282 0 1.4237942363 0.4096439045 -1.9129854257 0 0.1363561559 -0.4280208973 -1.5907220087