Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF11 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1607,-1.2821,-.6745;-2.0908,-2.307,-.7735;-1.6227,-.1821,-1.4564;-1.0832,-.8184,.6679;.1652,-1.698,-1.0759;.1166,-2.3902,-1.7365;3.0642,-.4459,.7589;1.74,1.0378,1.2818;1.8245,-1.9612,1.9018;-2.873,1.7404,.4727;-2.6071,1.1453,1.1773;2.1027,.3881,-1.9805;1.5033,1.1476,-2.1238;-2.6874,1.2199,-.317;1.5007,-.34,-1.7739;.8327,1.2026,1.6629;.2557,.6395,1.1341;3.1322,.5046,.5546;2.8947,.5534,-.3972;2.2881,-2.166,1.0738;1.5983,-2.1271,.398;.6577,-1.1828,3.2646;-.1556,-1.4255,2.8146;.8043,-.267,2.9725;.0707,2.2606,-2.2458;-.0442,2.738,-1.3974;-.5876,1.5607,-2.2116;-.4379,3.3418,.2539;.1101,2.7809,.8288;-1.3336,2.991,.3732; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229312/Gau-20633.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229312/" 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/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 3 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 14 27 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.3876 1.4264 1.4224 1.4464 2.097 2.1632 2.0336 0.9581 2.0284 2.1001 0.9745 1.9132 0.9978 1.6588 0.9708 1.9556 0.9599 0.9639 1.9858 0.9781 0.9671 1.778 1.8183 0.9642 1.9687 1.9258 0.9822 0.9664 0.9607 0.9723 0.9803 0.9615 1.8018 0.9724 0.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 14 1 1 1 1 6 6 15 18 20 11 11 14 13 13 15 3 8 8 8 17 17 24 4 7 7 8 7 7 9 9 9 23 16 13 13 26 3 26 26 29 16 10 1 1 1 1 1 1 3 3 3 4 5 5 5 5 5 5 7 9 10 10 10 12 12 12 14 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 14 27 27 17 6 15 21 15 21 21 20 22 14 30 30 15 19 19 10 17 24 29 24 29 29 16 8 19 19 9 21 21 23 24 24 22 26 27 27 25 29 30 30 28 28 108.263 110.156 112.4782 106.4743 111.5025 107.8003 112.4686 131.1202 83.9152 119.0757 110.6452 120.4332 119.3102 106.2507 111.7679 85.9311 160.0031 164.4141 102.3154 102.2693 98.6149 103.5581 109.3453 99.0384 154.6918 103.7789 98.2729 108.1295 85.418 90.9533 153.4405 159.796 99.3789 103.5766 101.88 98.3044 97.9489 104.3037 94.481 94.3379 102.9924 154.836 109.4136 95.2472 104.0849 157.9064 103.0244 101.1455 103.8469 160.0996 161.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 16 12 5 12 5 25 16 12 5 12 5 25 8 13 15 19 21 26 8 13 15 19 21 26 18 25 12 18 20 28 18 25 12 18 20 28 1 1 7 4 8 1 1 1 7 4 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.3828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5014 174.874 165.5168 170.8564 169.5011 183.9643 180.9335 187.5662 176.1349 182.8998 182.8713 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 4 4 5 5 2 3 5 2 2 2 3 3 3 4 4 4 1 27 1 14 1 1 1 6 6 21 21 1 1 6 6 15 15 20 20 18 18 13 13 15 15 15 15 19 19 17 17 24 24 29 29 22 22 20 20 11 30 11 14 8 24 29 8 17 29 8 17 24 9 23 13 13 27 27 13 26 26 30 26 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 22 22 25 25 25 25 25 25 28 28 28 28 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 14 14 27 27 17 12 12 12 12 12 12 20 20 20 20 20 20 18 18 20 20 18 18 18 18 25 25 25 25 18 18 18 18 18 18 20 20 22 22 14 14 30 30 17 17 17 24 24 24 29 29 29 24 24 28 28 28 28 27 27 29 29 30 30 14 27 14 27 14 27 17 17 17 6 15 21 6 15 21 6 15 21 10 10 25 25 16 13 19 13 19 13 19 7 9 7 9 7 9 8 19 9 21 7 8 7 8 26 27 26 27 7 19 7 19 7 19 7 21 23 24 3 3 28 28 4 4 4 22 22 22 28 28 28 16 16 29 30 29 30 3 3 16 16 10 10 94.7365 -163.2131 -23.6866 78.3637 -141.0182 -38.9678 177.6389 -65.1892 54.573 29.627 154.2503 -102.1324 -92.2113 32.412 136.0294 151.2621 -84.1146 19.5027 36.9465 -95.2449 -27.9493 86.7043 -160.4903 -14.601 96.1819 113.2971 -135.92 -135.3783 -24.5954 -99.5684 -0.6194 126.7099 -134.3412 21.7709 120.7199 34.8974 -69.8488 -67.5419 38.2701 138.7403 38.4589 32.8743 -67.407 95.1611 -9.9285 -6.0904 -111.18 -58.7214 46.3784 27.3807 132.4804 -152.8055 -47.7057 58.1455 -42.3083 62.483 -40.9379 -33.3136 71.3457 61.8875 -42.8102 120.2787 22.8685 -130.7854 -85.3566 17.9287 100.8638 106.0498 1.2109 -80.4285 54.949 -40.6701 -12.874 -118.9179 85.2228 -20.8211 53.2003 -58.341 -58.8318 46.319 53.969 -52.598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1067.4975605816 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= 1.80D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00187 0.00591 0.00627 0.00762 0.00842 0.00875 0.00972 0.01077 0.01103 0.01290 0.01472 0.01693 0.01990 0.02298 0.02378 0.02637 0.02769 0.02913 0.03238 0.03339 0.03599 0.03889 0.03994 0.04016 0.04332 0.04453 0.04482 0.04635 0.04739 0.04815 0.05035 0.05124 0.05285 0.05687 0.05910 0.06217 0.06241 0.06377 0.06654 0.06807 0.07149 0.07314 0.07653 0.07807 0.08124 0.08313 0.08568 0.08907 0.09591 0.09746 0.10455 0.10693 0.11198 0.12168 0.12864 0.13104 0.14031 0.15023 0.16058 0.16946 0.17509 0.18628 0.34298 0.37279 0.39312 0.42517 0.43285 0.45815 0.47330 0.47395 0.48517 0.49306 0.50076 0.51231 0.51439 0.51604 0.51860 0.52716 0.53167 0.55040 0.55438 0.55832 0.60236 -4.91014735e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63389 2.72548 2.72405 2.73888 3.69882 3.76879 3.66917 1.81635 3.66486 3.68309 1.84709 3.60613 1.87508 3.28543 1.84143 3.69405 1.82302 1.83323 3.70515 1.85103 1.83807 3.46215 3.49928 1.83088 3.78210 3.62968 1.85467 1.83944 1.82617 1.84244 1.85487 1.82798 3.47898 1.84481 1.84014 1.89944 1.91980 1.96129 1.84485 1.94729 1.88757 1.92867 2.26462 1.50484 2.07565 1.91456 2.10461 2.06221 1.89774 1.91762 1.53506 2.77480 2.80049 1.77307 1.81707 1.75046 1.80097 1.94947 1.73911 2.68849 1.81313 1.74900 1.95404 1.43644 1.59399 2.57938 2.76065 1.71883 1.80294 1.75342 1.78715 1.73020 1.81617 1.63502 1.66874 1.78581 2.62182 1.93964 1.66976 1.81592 2.82226 1.79326 1.75383 1.80845 2.77189 2.79461 2.94001 2.82316 3.05498 2.83620 3.01314 2.92423 3.22067 3.15234 3.24997 3.06748 3.18824 3.17475 1.61283 -2.87822 -0.44859 1.34355 -2.49636 -0.70422 3.04649 -1.18894 0.89862 0.49238 2.71649 -1.72327 -1.64656 0.57755 2.42097 2.61483 -1.44424 0.39918 0.61858 -1.67240 -0.49317 1.49097 -2.91191 -0.26173 1.72032 1.99332 -2.30783 -2.36792 -0.38587 -1.79203 0.02083 2.24235 -2.22797 0.34828 2.16114 0.61064 -1.18601 -1.21074 0.65140 2.38878 0.66372 0.54305 -1.18201 1.67640 -0.15501 -0.08734 -1.91875 -0.97558 0.84473 0.47238 2.29269 -2.62768 -0.80737 1.06853 -0.72672 0.98364 -0.81015 -0.58211 1.28310 1.17612 -0.65376 2.22456 0.50234 -2.08608 -1.52696 0.26739 1.66672 1.83871 -0.00357 -1.35816 1.01264 -0.64573 -0.24186 -2.08185 1.47482 -0.36517 0.96384 -1.01664 -0.97344 0.84674 0.80863 -1.04149 -0.00002 -0.00005 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 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0.00010 0.00021 0.00003 0.00014 -0.00023 -0.00012 -0.00036 -0.00075 0.00081 0.00060 0.00196 0.00159 -0.00268 -0.00256 0.00281 0.00265 0.00310 -0.00046 -0.00044 0.00025 -0.00077 -0.00097 -0.00152 -0.00013 -0.00095 -0.00115 -0.00111 -0.00057 -0.00053 0.00128 0.00065 0.00142 0.00090 0.00130 0.00190 2.63396 2.72557 2.72404 2.73878 3.69911 3.76834 3.66891 1.81637 3.66624 3.68420 1.84704 3.60716 1.87493 3.28658 1.84147 3.69309 1.82303 1.83322 3.70525 1.85097 1.83802 3.46322 3.49990 1.83087 3.78096 3.62948 1.85458 1.83939 1.82615 1.84247 1.85478 1.82798 3.48023 1.84479 1.84013 1.89932 1.91975 1.96127 1.84487 1.94741 1.88764 1.92896 2.26357 1.50471 2.07573 1.91427 2.10516 2.06233 1.89748 1.91773 1.53485 2.77456 2.80105 1.77297 1.81666 1.75076 1.80083 1.94950 1.73850 2.68735 1.81317 1.74916 1.95423 1.43641 1.59430 2.57900 2.76071 1.71886 1.80306 1.75352 1.78667 1.73072 1.81609 1.63573 1.66908 1.78590 2.62169 1.94009 1.67021 1.81602 2.82300 1.79277 1.75345 1.80859 2.77253 2.79425 2.93965 2.82257 3.05566 2.83612 3.01233 2.92411 3.22123 3.15235 3.25001 3.06788 3.18804 3.17463 1.61303 -2.87852 -0.44828 1.34336 -2.49620 -0.70456 3.04557 -1.19001 0.89772 0.49317 2.71710 -1.72246 -1.64567 0.57826 2.42188 2.61560 -1.44366 0.39997 0.61684 -1.67301 -0.49385 1.49026 -2.91405 -0.26164 1.72030 1.99301 -2.30823 -2.36812 -0.38618 -1.79227 0.02007 2.24219 -2.22865 0.34849 2.16083 0.61157 -1.18522 -1.21149 0.65060 2.38846 0.66336 0.54314 -1.18196 1.67631 -0.15536 -0.08652 -1.91819 -0.97547 0.84495 0.47241 2.29283 -2.62791 -0.80749 1.06817 -0.72747 0.98445 -0.80955 -0.58015 1.28469 1.17344 -0.65632 2.22737 0.50500 -2.08298 -1.52742 0.26695 1.66697 1.83794 -0.00454 -1.35968 1.01251 -0.64668 -0.24301 -2.08295 1.47425 -0.36570 0.96512 -1.01598 -0.97202 0.84765 0.80993 -1.03959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.001789 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.455152e-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 R33 R34 R35 1 1 1 1 3 3 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 14 27 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.3938 1.4423 1.4415 1.4494 1.9573 1.9944 1.9416 0.9612 1.9394 1.949 0.9774 1.9083 0.9923 1.7386 0.9744 1.9548 0.9647 0.9701 1.9607 0.9795 0.9727 1.8321 1.8517 0.9689 2.0014 1.9207 0.9814 0.9734 0.9664 0.975 0.9816 0.9673 1.841 0.9762 0.9738 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 14 1 1 1 1 6 6 15 18 20 11 11 14 13 13 15 3 8 8 8 17 17 24 4 7 7 8 7 7 9 9 9 23 16 13 13 26 3 26 26 29 16 10 1 1 1 1 1 1 3 3 3 4 5 5 5 5 5 5 7 9 10 10 10 12 12 12 14 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 14 27 27 17 6 15 21 15 21 21 20 22 14 30 30 15 19 19 10 17 24 29 24 29 29 16 8 19 19 9 21 21 23 24 24 22 26 27 27 25 29 30 30 28 28 108.8301 109.9962 112.3738 105.7023 111.5714 108.15 110.5045 129.7533 86.221 118.9257 109.6963 120.5853 118.156 108.7325 109.8715 87.9525 158.9846 160.4564 101.5895 104.1103 100.294 103.1878 111.6966 99.6437 154.0392 103.8846 100.2102 111.9582 82.302 91.3291 147.7877 158.1733 98.4816 103.301 100.4635 102.3961 99.1333 104.0586 93.6796 95.612 102.3191 150.2194 111.1334 95.67 104.0447 161.7036 102.7462 100.4873 103.6163 158.8175 160.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 16 12 5 12 5 25 16 12 5 12 5 8 13 15 19 21 26 8 13 15 19 21 18 25 12 18 20 28 18 25 12 18 20 1 1 7 4 8 1 1 1 7 4 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.4501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.7551 175.0374 162.5021 172.6404 167.5462 184.531 180.6158 186.2094 175.7537 182.6727 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 4 4 5 5 2 3 5 2 2 2 3 3 3 4 4 4 1 27 1 14 1 1 1 6 6 21 21 1 1 6 6 15 15 20 20 18 18 13 13 15 15 15 15 19 19 17 17 24 24 29 29 22 22 20 20 11 30 11 14 8 24 29 8 17 29 8 17 24 9 23 13 13 27 27 13 26 26 30 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 22 22 25 25 25 25 25 25 28 28 28 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 14 14 27 27 17 12 12 12 12 12 12 20 20 20 20 20 20 18 18 20 20 18 18 18 18 25 25 25 25 18 18 18 18 18 18 20 20 22 22 14 14 30 30 17 17 17 24 24 24 29 29 29 24 24 28 28 28 28 27 27 29 29 30 14 27 14 27 14 27 17 17 17 6 15 21 6 15 21 6 15 21 10 10 25 25 16 13 19 13 19 13 19 7 9 7 9 7 9 8 19 9 21 7 8 7 8 26 27 26 27 7 19 7 19 7 19 7 21 23 24 3 3 28 28 4 4 4 22 22 22 28 28 28 16 16 29 30 29 30 3 3 16 16 10 92.4081 -164.9098 -25.7021 76.98 -143.031 -40.3489 174.5508 -68.1211 51.4873 28.2113 155.6433 -98.7363 -94.3408 33.0911 138.7115 149.8189 -82.7491 22.8713 35.442 -95.8216 -28.2563 85.4263 -166.8399 -14.9958 98.5669 114.2086 -132.2287 -135.6715 -22.1089 -102.6756 1.1937 128.4774 -127.6533 19.9551 123.8244 34.9869 -67.9532 -69.3704 37.3225 136.8671 38.0286 31.1145 -67.7239 96.0504 -8.8817 -5.0041 -109.9362 -55.8964 48.3997 27.0653 131.3614 -150.5552 -46.2591 61.2222 -41.6383 56.3583 -46.4181 -33.3526 73.5162 67.3866 -37.4577 127.458 28.7822 -119.5238 -87.4886 15.3204 95.4958 105.3504 -0.2045 -77.8167 58.02 -36.9977 -13.8576 -119.2811 84.5009 -20.9225 55.2239 -58.2489 -55.7737 48.5149 46.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329212295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.532585 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:.3672,1.6764,-.6808;.4543,3.0626,-.7968;1.659,1.1032,-.9685;.0743,1.3134,.6832;-.6655,1.1155,-1.529;-.7923,1.6765,-2.2992;-2.8014,-1.4984,-.2857;-1.1623,-1.8027,1.0181;-3.0875,.6105,.6418;2.7966,.6873,1.6237;1.9721,1.0346,1.9845;-.5135,-1.6888,-2.2748;.4123,-1.9034,-2.0374;2.6925,.8803,.6787;-.5679,-.7313,-2.1128;-.5454,-1.3187,1.6262;-.2618,-.5514,1.1072;-2.2742,-2.3184,-.2149;-1.6933,-2.2824,-1.0051;-3.2,.3678,-.2952;-2.3902,.6966,-.7236;-2.2468,.8889,2.3845;-1.5531,1.4597,2.0282;-1.8052,.0203,2.4172;2.1453,-1.7519,-1.403;2.2008,-2.0149,-.4589;2.1538,-.7849,-1.3782;2.1783,-2.1307,1.3783;1.2275,-2.0566,1.5871;2.5338,-1.2557,1.6154; 0.4751389 0.4273718 0.3715747 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= 401 401 401 401 401 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= 1.94D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 2.10395889e-01 1.24834472e+00 7.21438124e-02 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 0.003049745 -0.001584832 -0.001354914 -0.004859074 -0.007238497 -0.000370749 -0.002344930 0.010382465 -0.004325194 0.001402714 0.005393010 0.010337482 0.008127125 0.000970928 0.000605900 -0.001041016 -0.001740277 -0.001383290 0.001003475 -0.002696938 0.000076165 -0.000244896 0.000741308 0.000260524 -0.001699651 -0.000481350 0.003521246 0.000111273 0.005279362 0.000262560 0.000929129 -0.003597521 0.003186088 0.003609000 0.000726576 -0.000158353 -0.001069945 0.002085941 -0.001377887 0.001166743 -0.004473703 -0.004889965 -0.004064033 -0.004217270 0.001125878 0.000317162 0.002308840 0.002247629 -0.003385796 -0.003831799 -0.002362140 0.001863987 0.001364111 0.001180497 0.000765228 0.000143258 -0.001756353 0.004213931 0.000786971 -0.000115561 -0.004680506 0.000014208 -0.004322295 0.003435538 -0.002532838 0.001390992 -0.004418828 -0.000768713 -0.002376242 -0.000087983 0.004189006 -0.000923119 0.003295867 0.001214764 -0.001963039 -0.000546785 0.001842876 0.001423554 -0.004250165 -0.004341554 0.000289797 0.001123249 0.002749973 -0.002628504 0.001975951 -0.001991928 0.003143537 -0.003696512 -0.000696374 0.001255757 0.010382465 0.003154139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49888191584 -1012.49888644076 -0.000004524917 -1012.49888631891 0.000000121848 -1012.49888656702 -0.000000248108 -1012.49888656769 -0.000000000670 -1012.49888656805 -0.000000000366 -1012.49888656806 -0.000000000005 -1012.49888657 7 1.009396332896e+03 -4.576100360890e+03 1.474455570775e+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) PT13167.300S Tue Aug 1 18:20:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.007650 -0.358845 -0.502577 -0.533605 -0.832816 0.271403 0.346790 0.460750 0.359587 -0.547511 0.257188 -0.700919 0.384065 0.280771 0.322623 -0.773475 0.286169 -0.749764 0.385934 -0.710842 0.361087 -0.612689 0.270553 0.340069 -0.686256 0.416089 0.270577 -0.734209 0.366320 0.355882 -1.00000 -24.55330 -24.54559 -24.53551 -19.03261 -19.02818 -19.02249 -19.01585 -19.00590 -19.00496 -19.00417 -18.99774 -18.99582 -6.75762 -1.09949 -1.05831 -1.05183 -0.92396 -0.91842 -0.91585 -0.90684 -0.89926 -0.89586 -0.89148 -0.88314 -0.87572 -0.48096 -0.44010 -0.43628 -0.42773 -0.42457 -0.41904 -0.41441 -0.41143 -0.40622 -0.40393 -0.39674 -0.39470 -0.33839 -0.33536 -0.32167 -0.30983 -0.30701 -0.30085 -0.29710 -0.29340 -0.28959 -0.28398 -0.27950 -0.27722 -0.27199 -0.26466 -0.25343 -0.22535 -0.22454 -0.21963 -0.21227 -0.20611 -0.20234 -0.19985 -0.19635 -0.18811 0.08468 0.10310 0.12157 0.12676 0.16382 0.17195 0.17867 0.18461 0.19103 0.21020 0.21930 0.22411 0.22984 0.23480 0.23544 0.23724 0.24059 0.25157 0.26016 0.26791 0.27451 0.28093 0.28656 0.28775 0.29117 0.29743 0.30051 0.30910 0.30991 0.31714 0.31806 0.32326 0.33047 0.33380 0.33953 0.34447 0.34561 0.34860 0.35310 0.35914 0.36117 0.36539 0.37112 0.37521 0.38256 0.38584 0.39130 0.39431 0.39671 0.40409 0.41099 0.41827 0.42505 0.44162 0.44666 0.45023 0.47046 0.47178 0.48052 0.49764 0.50300 0.52646 0.53564 0.54681 0.56070 0.57570 0.58818 0.59041 0.59412 0.60427 0.61069 0.62090 0.62228 0.63265 0.63890 0.65498 0.65876 0.66948 0.67727 0.68574 0.69312 0.69948 0.70815 0.72734 0.73982 0.74143 0.74964 0.75720 0.76758 0.77794 0.78974 0.80111 0.83502 0.90481 1.05075 1.05807 1.06190 1.06812 1.08302 1.08533 1.09939 1.10252 1.10769 1.11024 1.12311 1.12652 1.13220 1.13863 1.14197 1.15544 1.16684 1.17233 1.18203 1.18954 1.19978 1.20589 1.21652 1.22047 1.23149 1.24236 1.26048 1.26782 1.30672 1.34552 1.35248 1.36265 1.37462 1.38272 1.39265 1.40122 1.41636 1.42169 1.43238 1.44553 1.45972 1.46855 1.46901 1.47595 1.48166 1.48989 1.50435 1.50463 1.51159 1.52403 1.53598 1.53941 1.55230 1.56395 1.57231 1.58420 1.59047 1.59759 1.60484 1.61907 1.62733 1.64468 1.65598 1.66884 1.68509 1.69485 1.70916 1.71277 1.72604 1.76137 1.77485 1.79109 1.80484 1.82090 1.82995 1.85612 1.85875 1.86880 1.88410 1.90359 1.91121 1.92650 1.93023 1.96373 2.11569 2.13952 2.16245 2.18457 2.20001 2.25155 2.26363 2.27102 2.28075 2.31348 2.32785 2.36488 2.37356 2.38326 2.39070 2.40924 2.42863 2.44250 2.46628 2.47837 2.49129 2.51403 2.56171 2.67351 2.69426 2.71709 2.75307 2.75790 2.77042 2.79413 2.79894 2.81618 2.83933 2.84715 2.86826 2.88064 2.89115 2.91187 2.92789 2.95147 3.15623 3.19358 3.19969 3.21231 3.21804 3.22858 3.22982 3.23456 3.24228 3.24715 3.25623 3.26101 3.26957 3.27170 3.27557 3.28179 3.30374 3.31866 3.33958 3.44746 3.45091 3.45362 3.46112 3.46915 3.47808 3.48477 3.49945 3.62135 3.77780 3.78635 3.80436 3.83322 3.84311 3.85493 3.86176 3.87987 3.89511 3.90438 3.91037 3.93144 3.94889 3.96955 3.97591 3.98457 3.99477 4.00309 4.02142 4.03058 4.04253 4.04693 4.05401 4.06341 4.07251 4.08636 4.19475 4.31912 4.32987 4.45373 4.75687 4.76949 5.12267 5.13455 5.13842 5.15261 5.15582 5.17206 5.18475 5.19464 5.27362 5.40853 5.46814 5.47802 5.51534 5.53141 5.54270 5.54992 5.58090 5.60143 5.67086 5.70207 5.73306 5.78200 5.78868 5.80764 5.81640 5.83852 5.89343 6.43955 6.45453 6.50889 6.54309 6.55892 6.59529 6.62456 6.73427 6.75042 14.66197 49.99479 50.00469 50.02084 50.03389 50.03768 50.04091 50.04446 50.05772 50.07931 66.94551 66.95223 66.96183 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 1.000184 -0.340600 -0.497083 -0.545985 -0.836876 0.278267 0.346673 0.435440 0.351570 -0.552543 0.259594 -0.692800 0.368352 0.278116 0.326569 -0.742578 0.288781 -0.724954 0.368484 -0.716965 0.369268 -0.600518 0.278081 0.320717 -0.680881 0.400134 0.272657 -0.719444 0.355798 0.352543 -1.00000 2.08111574e-01 1.40024025e+00 -1.48941684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5290 3.5591 -0.3786 3.6180 -123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832 -10.4814 -1.7070 12.1884 0.6543 1.2938 -4.7832 29.1929 26.1628 -14.8019 -9.4831 27.0785 -20.0935 0.7441 34.4991 6.5301 13.7702 -2187.1444 -1632.0562 -1201.3499 52.7616 -57.2990 -25.7301 23.3699 49.0026 -96.0557 -673.7957 -600.0155 -468.1500 -38.9432 -4.2478 32.9814 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4988866 2.586E-9 3.093E-5 -4.3487927,-0.9117146,5.2605074,1.6313158,-2.5355786,7.2962949 C01 [X(B1F3H17O9)] -1.0138037 -0.9922772 -0.1172817 -0.000001092 0.000031876 -0.000071106 0.000007258 0.000020554 0.000004161 -0.000011981 -0.000048169 0.000056164 0.000010821 0.000015157 -0.000015202 -0.000065166 -0.000044288 0.000031749 0.000009186 0.000011954 0.000000425 0.000017091 0.000048177 -0.000009069 -0.000007757 0.000010364 -0.000007369 -0.000005809 0.000002860 -0.000001962 0.000059360 -0.000044864 0.000021739 -0.000002118 0.000007916 -0.000009351 -0.000026079 0.000041345 -0.000005215 0.000015386 -0.000039928 -0.000032468 -0.000062727 0.000017542 -0.000031497 0.000029177 0.000042844 0.000007380 0.000000657 0.000000403 -0.000002357 0.000024897 -0.000023420 0.000037032 -0.000013871 -0.000016078 -0.000020323 0.000020105 -0.000025948 0.000024265 -0.000038599 -0.000014176 -0.000008057 0.000039843 -0.000018427 0.000033188 -0.000012734 0.000006778 0.000008210 0.000016940 -0.000001779 0.000005750 -0.000005579 0.000008126 -0.000031788 0.000001969 -0.000011425 0.000038970 -0.000006355 -0.000022148 -0.000094242 0.000012285 0.000026406 0.000013725 -0.000028448 -0.000081239 0.000068693 0.000029327 0.000020163 -0.000001416 -0.000005989 0.000079425 -0.000010028 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:-1.1104,-1.2128,-.6212;-2.0363,-2.2538,-.6621;-1.5988,-.1233,-1.4303;-1.0143,-.6909,.719;.2124,-1.6343,-1.0375;.1395,-2.3674,-1.6548;3.1177,-.4906,.749;1.7985,1.0752,1.2849;1.7284,-1.9796,1.8635;-2.8142,1.6305,.476;-2.5357,1.0029,1.1536;2.0998,.3625,-1.983;1.5099,1.1282,-2.1414;-2.6217,1.1375,-.3371;1.4809,-.3488,-1.7442;.8865,1.2443,1.6374;.3206,.6651,1.1054;3.2477,.4574,.5495;3.0079,.5233,-.3999;2.2056,-2.1431,1.0298;1.5195,-2.0593,.3444;.4972,-1.1821,3.1555;-.2794,-1.3272,2.599;.7299,-.2576,2.9509;.0007,2.198,-2.2239;-.1115,2.7161,-1.3978;-.6346,1.474,-2.135;-.4906,3.3479,.2893;.0937,2.8101,.8571;-1.3711,2.9571,.4312; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF11 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:-1.1104,-1.2128,-.6212;-2.0363,-2.2538,-.6621;-1.5988,-.1233,-1.4303;-1.0143,-.6909,.719;.2124,-1.6343,-1.0375;.1395,-2.3674,-1.6548;3.1177,-.4906,.749;1.7985,1.0752,1.2849;1.7284,-1.9796,1.8635;-2.8142,1.6305,.476;-2.5357,1.0029,1.1536;2.0998,.3625,-1.983;1.5099,1.1282,-2.1414;-2.6217,1.1375,-.3371;1.4809,-.3488,-1.7442;.8865,1.2443,1.6374;.3206,.6651,1.1054;3.2477,.4574,.5495;3.0079,.5233,-.3999;2.2056,-2.1431,1.0298;1.5195,-2.0593,.3444;.4972,-1.1821,3.1555;-.2794,-1.3272,2.599;.7299,-.2576,2.9509;.0007,2.198,-2.2239;-.1115,2.7161,-1.3978;-.6346,1.474,-2.135;-.4906,3.3479,.2893;.0937,2.8101,.8571;-1.3711,2.9571,.4312; Optimization acidity/ CONF11 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/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 3 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 14 27 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.3938 1.4423 1.4415 1.4494 1.9573 1.9944 1.9416 0.9612 1.9394 1.949 0.9774 1.9083 0.9923 1.7386 0.9744 1.9548 0.9647 0.9701 1.9607 0.9795 0.9727 1.8321 1.8517 0.9689 2.0014 1.9207 0.9814 0.9734 0.9664 0.975 0.9816 0.9673 1.841 0.9762 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 14 1 1 1 1 6 6 15 18 20 11 11 14 13 13 15 3 8 8 8 17 17 24 4 7 7 8 7 7 9 9 9 23 16 13 13 26 3 26 26 29 16 10 1 1 1 1 1 1 3 3 3 4 5 5 5 5 5 5 7 9 10 10 10 12 12 12 14 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 14 27 27 17 6 15 21 15 21 21 20 22 14 30 30 15 19 19 10 17 24 29 24 29 29 16 8 19 19 9 21 21 23 24 24 22 26 27 27 25 29 30 30 28 28 108.8301 109.9962 112.3738 105.7023 111.5714 108.15 110.5045 129.7533 86.221 118.9257 109.6963 120.5853 118.156 108.7325 109.8715 87.9525 158.9846 160.4564 101.5895 104.1103 100.294 103.1878 111.6966 99.6437 154.0392 103.8846 100.2102 111.9582 82.302 91.3291 147.7877 158.1733 98.4816 103.301 100.4635 102.3961 99.1333 104.0586 93.6796 95.612 102.3191 150.2194 111.1334 95.67 104.0447 161.7036 102.7462 100.4873 103.6163 158.8175 160.1193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 16 12 5 12 5 25 16 12 5 12 5 25 8 13 15 19 21 26 8 13 15 19 21 26 18 25 12 18 20 28 18 25 12 18 20 28 1 1 7 4 8 1 1 1 7 4 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.4501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.7551 175.0374 162.5021 172.6404 167.5462 184.531 180.6158 186.2094 175.7537 182.6727 181.8998 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 4 4 5 5 2 3 5 2 2 2 3 3 3 4 4 4 1 27 1 14 1 1 1 6 6 21 21 1 1 6 6 15 15 20 20 18 18 13 13 15 15 15 15 19 19 17 17 24 24 29 29 22 22 20 20 11 30 11 14 8 24 29 8 17 29 8 17 24 9 23 13 13 27 27 13 26 26 30 26 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 22 22 25 25 25 25 25 25 28 28 28 28 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 14 14 27 27 17 12 12 12 12 12 12 20 20 20 20 20 20 18 18 20 20 18 18 18 18 25 25 25 25 18 18 18 18 18 18 20 20 22 22 14 14 30 30 17 17 17 24 24 24 29 29 29 24 24 28 28 28 28 27 27 29 29 30 30 14 27 14 27 14 27 17 17 17 6 15 21 6 15 21 6 15 21 10 10 25 25 16 13 19 13 19 13 19 7 9 7 9 7 9 8 19 9 21 7 8 7 8 26 27 26 27 7 19 7 19 7 19 7 21 23 24 3 3 28 28 4 4 4 22 22 22 28 28 28 16 16 29 30 29 30 3 3 16 16 10 10 92.4081 -164.9098 -25.7021 76.98 -143.031 -40.3489 174.5508 -68.1211 51.4873 28.2113 155.6433 -98.7363 -94.3408 33.0911 138.7115 149.8189 -82.7491 22.8713 35.442 -95.8216 -28.2563 85.4263 -166.8399 -14.9958 98.5669 114.2086 -132.2287 -135.6715 -22.1089 -102.6756 1.1937 128.4774 -127.6533 19.9551 123.8244 34.9869 -67.9532 -69.3704 37.3225 136.8671 38.0286 31.1145 -67.7239 96.0504 -8.8817 -5.0041 -109.9362 -55.8964 48.3997 27.0653 131.3614 -150.5552 -46.2591 61.2222 -41.6383 56.3583 -46.4181 -33.3526 73.5162 67.3866 -37.4577 127.458 28.7822 -119.5238 -87.4886 15.3204 95.4958 105.3504 -0.2045 -77.8167 58.02 -36.9977 -13.8576 -119.2811 84.5009 -20.9225 55.2239 -58.2489 -55.7737 48.5149 46.3313 -59.6729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00044 0.00051 0.00062 0.00073 0.00084 0.00091 0.00113 0.00137 0.00169 0.00214 0.00266 0.00280 0.00316 0.00374 0.00389 0.00447 0.00494 0.00521 0.00551 0.00645 0.00658 0.00704 0.00776 0.00936 0.00975 0.00996 0.01029 0.01092 0.01159 0.01207 0.01255 0.01284 0.01326 0.01345 0.01390 0.01470 0.01511 0.01547 0.01655 0.01760 0.01873 0.02005 0.02057 0.02154 0.02284 0.02511 0.02640 0.03016 0.03776 0.03963 0.04683 0.05007 0.05226 0.05469 0.05562 0.05859 0.06889 0.07851 0.08008 0.09576 0.10054 0.10205 0.18762 0.21791 0.24593 0.36365 0.36970 0.37692 0.40722 0.42523 0.43509 0.43987 0.45383 0.46706 0.46914 0.47322 0.47556 0.48306 0.49480 0.50368 0.52248 0.53183 0.54109 Angle between quadratic step and forces= 70.91 degrees. 1 2 3 0.00619909 0.00013217 0.00000004 0.00016210 0.00002651 0.00002651 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63389 2.72548 2.72405 2.73888 3.69882 3.76879 3.66917 1.81635 3.66486 3.68309 1.84709 3.60613 1.87508 3.28543 1.84143 3.69405 1.82302 1.83323 3.70515 1.85103 1.83807 3.46215 3.49928 1.83088 3.78210 3.62968 1.85467 1.83944 1.82617 1.84244 1.85487 1.82798 3.47898 1.84481 1.84014 1.89944 1.91980 1.96129 1.84485 1.94729 1.88757 1.92867 2.26462 1.50484 2.07565 1.91456 2.10461 2.06221 1.89774 1.91762 1.53506 2.77480 2.80049 1.77307 1.81707 1.75046 1.80097 1.94947 1.73911 2.68849 1.81313 1.74900 1.95404 1.43644 1.59399 2.57938 2.76065 1.71883 1.80294 1.75342 1.78715 1.73020 1.81617 1.63502 1.66874 1.78581 2.62182 1.93964 1.66976 1.81592 2.82226 1.79326 1.75383 1.80845 2.77189 2.79461 2.94001 2.82316 3.05498 2.83620 3.01314 2.92423 3.22067 3.15234 3.24997 3.06748 3.18824 3.17475 1.61283 -2.87822 -0.44859 1.34355 -2.49636 -0.70422 3.04649 -1.18894 0.89862 0.49238 2.71649 -1.72327 -1.64656 0.57755 2.42097 2.61483 -1.44424 0.39918 0.61858 -1.67240 -0.49317 1.49097 -2.91191 -0.26173 1.72032 1.99332 -2.30783 -2.36792 -0.38587 -1.79203 0.02083 2.24235 -2.22797 0.34828 2.16114 0.61064 -1.18601 -1.21074 0.65140 2.38878 0.66372 0.54305 -1.18201 1.67640 -0.15501 -0.08734 -1.91875 -0.97558 0.84473 0.47238 2.29269 -2.62768 -0.80737 1.06853 -0.72672 0.98364 -0.81015 -0.58211 1.28310 1.17612 -0.65376 2.22456 0.50234 -2.08608 -1.52696 0.26739 1.66672 1.83871 -0.00357 -1.35816 1.01264 -0.64573 -0.24186 -2.08185 1.47482 -0.36517 0.96384 -1.01664 -0.97344 0.84674 0.80863 -1.04149 -0.00002 -0.00005 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 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1.84560 1.94794 1.88641 1.93188 2.25878 1.50091 2.07875 1.91486 2.10450 2.06311 1.89659 1.91835 1.53419 2.77452 2.80111 1.77124 1.80906 1.75398 1.80058 1.95180 1.73866 2.65581 1.81280 1.75238 1.95740 1.43619 1.59335 2.57262 2.75932 1.71769 1.80312 1.75278 1.78809 1.73167 1.81613 1.63656 1.66724 1.78602 2.62490 1.94096 1.67030 1.81599 2.82930 1.79248 1.75438 1.80949 2.77226 2.79234 2.93748 2.82130 3.05709 2.83566 3.01169 2.92293 3.22176 3.15154 3.25074 3.06818 3.18765 3.17345 1.60793 -2.88901 -0.45323 1.33302 -2.50040 -0.71415 3.03828 -1.19703 0.89110 0.50019 2.72281 -1.71755 -1.63944 0.58318 2.42601 2.62137 -1.43919 0.40364 0.60140 -1.68223 -0.48179 1.50150 -2.92213 -0.26129 1.72312 1.99230 -2.30647 -2.36831 -0.38390 -1.79352 0.02047 2.23870 -2.23049 0.34621 2.16020 0.61012 -1.18558 -1.20937 0.65337 2.38576 0.66197 0.54029 -1.18349 1.67738 -0.15423 -0.08540 -1.91701 -0.97615 0.84386 0.47160 2.29162 -2.62723 -0.80721 1.06879 -0.72831 0.98625 -0.80780 -0.55513 1.30214 1.15180 -0.67516 2.24170 0.51601 -2.06568 -1.52639 0.26726 1.66772 1.83611 -0.00600 -1.36125 1.00948 -0.65016 -0.24327 -2.08425 1.47393 -0.36705 0.96138 -1.02066 -0.96814 0.85269 0.80394 -1.04580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.033863 0.006241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.568217e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7836382928 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) -0.0340676416 0.000000 1.393797 0.000000 1.442262 2.306607 0.000000 1.441504 2.322649 2.298562 0.000000 1.449351 2.362453 2.391195 2.340977 0.000000 1.990853 2.394203 2.847452 3.126825 0.961171 0.000000 4.502812 5.627009 5.208570 4.136939 3.597236 4.262651 0.000000 4.162943 5.438669 4.511159 3.369192 3.905244 4.821431 2.116439 0.000000 3.849725 4.541656 5.036369 3.239269 3.291384 3.879895 2.321516 3.109953 0.000000 3.491563 4.121639 2.861239 2.947442 4.702069 5.408079 6.305597 4.715904 5.965969 0.000000 3.176633 3.761950 2.970310 2.317862 4.394075 5.138370 5.861349 4.336860 5.251835 0.964701 0.000000 3.826398 5.069241 3.771116 4.255386 2.905813 3.376886 3.037651 3.358209 4.518734 5.639272 5.633529 0.000000 3.828494 5.118797 3.425808 4.226490 3.245620 3.786117 3.682411 3.438866 5.074066 5.079429 5.219224 0.979522 0.000000 2.808728 3.456787 1.957333 2.653746 4.025648 4.652435 6.063935 4.708877 5.786416 0.970104 1.499258 5.059906 4.508454 0.000000 2.953326 4.143715 3.103823 3.522870 1.939359 2.425334 2.985854 3.362194 3.966949 5.224376 5.133970 0.972665 1.529793 4.584809 0.000000 3.889217 5.105572 4.178235 2.863793 3.986915 4.943759 2.962623 0.992252 3.339629 3.897858 3.464706 3.918720 3.831637 4.027144 3.785010 0.000000 2.924965 4.147165 3.276504 1.941644 3.144972 4.104580 3.047321 1.544227 3.090437 3.339946 2.876679 3.577016 3.488671 3.310824 3.239517 0.968859 0.000000 4.811750 6.061276 5.267396 4.417237 4.013338 4.743382 0.977441 1.738575 3.158133 6.174793 5.840442 2.782102 3.272813 5.974874 3.005485 2.716209 2.986623 0.000000 4.474735 5.764112 4.764612 4.347926 3.588432 4.261360 1.536243 2.146079 3.609001 5.990781 5.777134 1.832092 2.375480 5.663391 2.213524 3.028267 3.083407 0.981450 0.000000 3.819237 4.568136 4.960295 3.545828 2.916353 3.394994 1.908282 3.254001 0.974443 6.304308 5.691425 3.919953 4.608945 5.994458 3.382296 3.685544 3.382975 2.842404 3.130122 0.000000 2.926627 3.700591 4.076921 2.903990 1.949009 2.448677 2.275681 3.284513 1.535528 5.693222 5.145579 3.408605 4.042271 5.275799 2.699936 3.603647 3.072276 3.059837 3.072361 0.973392 0.000000 4.104770 4.705483 5.152075 2.909012 4.226947 4.967137 3.624460 3.207531 1.954805 5.104470 4.240304 5.599862 5.866951 5.225571 5.066536 2.888498 2.765166 4.128497 4.674739 2.891540 3.117299 0.000000 3.327677 3.818385 4.407416 2.116419 3.682397 4.399110 3.957583 3.437498 2.235529 4.436267 3.550998 5.432323 5.630497 4.492459 4.787418 2.982707 2.561262 4.452575 4.819131 3.050070 2.975792 0.966366 0.000000 4.130267 4.968941 4.963443 2.865517 4.250926 5.100240 3.256446 2.386256 2.268170 4.717077 3.934903 5.157956 5.334901 4.898051 4.755706 2.001404 2.103526 3.552094 4.126401 3.069747 3.265547 0.974975 1.512112 0.000000 3.928915 5.138741 2.928568 4.246954 4.017329 4.602837 5.077630 4.099319 6.094599 3.941386 4.389668 2.798831 1.851737 3.400228 2.984482 4.074766 3.679180 4.611386 3.895501 5.856025 5.198799 6.372558 5.980440 5.774122 0.000000 4.127588 5.380138 3.205531 4.111395 4.377288 5.096180 5.031780 3.679282 6.005871 3.463256 3.914319 3.281981 2.388095 3.149360 3.471157 3.517727 3.264850 4.491963 3.941357 5.905362 5.338505 6.024837 5.687765 5.334982 0.981553 0.000000 3.120318 4.246183 1.994357 3.602227 3.403425 3.947916 5.124108 4.215994 5.787807 3.404663 3.827641 2.955618 2.172233 2.700750 2.819650 4.073962 3.473720 4.828299 4.145143 5.582599 4.824049 6.027005 5.512083 5.543145 0.967326 1.536231 0.000000 4.691826 5.888413 4.029207 4.095218 5.203567 6.069726 5.288226 3.375840 5.981997 2.895405 3.229356 4.559175 3.851940 3.133682 4.656992 2.852905 2.919188 4.732641 4.548930 6.161879 5.769035 5.450822 5.218808 4.644739 2.807113 1.840999 3.067493 0.000000 4.451848 5.699817 4.086759 3.674741 4.832832 5.754858 4.477815 2.469642 5.160062 3.161112 3.204377 4.252167 3.718238 3.405486 4.320833 1.920743 2.171237 3.946844 3.911744 5.387384 5.099717 4.624171 4.504534 3.768266 3.142571 2.266134 3.356793 0.976231 0.000000 4.308559 5.365742 3.606371 3.676691 5.074021 5.914717 5.668982 3.783785 6.002465 1.960681 2.386873 4.960606 4.273587 2.337769 4.878049 3.079899 2.927462 5.253234 5.078383 6.258047 5.790334 5.295779 4.924090 4.593238 3.083439 2.233850 3.054060 0.973760 1.532585 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:.3672,1.6764,-.6808;.4543,3.0626,-.7968;1.659,1.1032,-.9685;.0743,1.3134,.6832;-.6655,1.1155,-1.529;-.7923,1.6765,-2.2992;-2.8014,-1.4984,-.2857;-1.1623,-1.8027,1.0181;-3.0875,.6105,.6418;2.7966,.6873,1.6237;1.9721,1.0346,1.9845;-.5135,-1.6888,-2.2748;.4123,-1.9034,-2.0374;2.6925,.8803,.6787;-.5679,-.7313,-2.1128;-.5454,-1.3187,1.6262;-.2618,-.5514,1.1072;-2.2742,-2.3184,-.2149;-1.6933,-2.2824,-1.0051;-3.2,.3678,-.2952;-2.3902,.6966,-.7236;-2.2468,.8889,2.3845;-1.5531,1.4597,2.0282;-1.8052,.0203,2.4172;2.1453,-1.7519,-1.403;2.2008,-2.0149,-.4589;2.1538,-.7849,-1.3782;2.1783,-2.1307,1.3783;1.2275,-2.0566,1.5871;2.5338,-1.2557,1.6154; 0.4751389 0.4273718 0.3715747 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= 1.94D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888656809 -1012.49888657 1 1.009396339767e+03 -4.576100354646e+03 1.474455557660e+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 83.81% 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= 4.69D+01 1.01D+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= 3.61D+00 2.15D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 6.29D-02 1.68D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.52D-04 9.55D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 4.54D-07 3.92D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.58D-10 1.59D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.85D-13 7.50D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.35D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.032 -0.925 95.313 1.183 0.620 93.819 113.411 -0.627 114.452 -0.339 -0.735 112.786 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9340.200S Tue Aug 1 18:39:34 2023 -24.55330 -24.54559 -24.53551 -19.03261 -19.02818 -19.02249 -19.01585 -19.00590 -19.00496 -19.00417 -18.99774 -18.99582 -6.75762 -1.09949 -1.05831 -1.05183 -0.92396 -0.91842 -0.91585 -0.90684 -0.89926 -0.89586 -0.89148 -0.88314 -0.87572 -0.48096 -0.44010 -0.43628 -0.42773 -0.42457 -0.41904 -0.41441 -0.41143 -0.40622 -0.40393 -0.39674 -0.39470 -0.33839 -0.33536 -0.32167 -0.30983 -0.30702 -0.30085 -0.29710 -0.29340 -0.28959 -0.28398 -0.27950 -0.27722 -0.27199 -0.26466 -0.25343 -0.22535 -0.22454 -0.21963 -0.21227 -0.20611 -0.20234 -0.19985 -0.19635 -0.18811 0.08468 0.10310 0.12157 0.12676 0.16382 0.17195 0.17867 0.18461 0.19103 0.21020 0.21930 0.22411 0.22984 0.23480 0.23544 0.23724 0.24059 0.25157 0.26016 0.26791 0.27451 0.28093 0.28656 0.28775 0.29117 0.29743 0.30051 0.30910 0.30991 0.31714 0.31806 0.32326 0.33047 0.33380 0.33953 0.34447 0.34561 0.34860 0.35310 0.35914 0.36117 0.36539 0.37112 0.37521 0.38256 0.38584 0.39130 0.39431 0.39671 0.40409 0.41099 0.41827 0.42505 0.44162 0.44666 0.45023 0.47046 0.47178 0.48052 0.49764 0.50300 0.52646 0.53564 0.54681 0.56070 0.57570 0.58818 0.59041 0.59412 0.60427 0.61069 0.62090 0.62228 0.63265 0.63890 0.65498 0.65876 0.66948 0.67727 0.68574 0.69312 0.69948 0.70815 0.72734 0.73982 0.74143 0.74964 0.75720 0.76758 0.77794 0.78974 0.80111 0.83502 0.90481 1.05075 1.05807 1.06190 1.06812 1.08302 1.08533 1.09939 1.10252 1.10769 1.11024 1.12311 1.12652 1.13220 1.13863 1.14197 1.15544 1.16684 1.17233 1.18203 1.18954 1.19978 1.20589 1.21652 1.22047 1.23149 1.24236 1.26048 1.26782 1.30672 1.34552 1.35248 1.36265 1.37462 1.38272 1.39265 1.40122 1.41636 1.42169 1.43238 1.44553 1.45972 1.46855 1.46901 1.47595 1.48166 1.48989 1.50435 1.50463 1.51159 1.52403 1.53598 1.53941 1.55230 1.56395 1.57231 1.58420 1.59047 1.59759 1.60484 1.61907 1.62733 1.64468 1.65598 1.66884 1.68509 1.69485 1.70916 1.71277 1.72604 1.76137 1.77485 1.79109 1.80484 1.82090 1.82995 1.85612 1.85875 1.86880 1.88410 1.90359 1.91121 1.92650 1.93023 1.96373 2.11569 2.13952 2.16245 2.18457 2.20001 2.25155 2.26363 2.27102 2.28075 2.31348 2.32785 2.36488 2.37356 2.38326 2.39070 2.40924 2.42863 2.44250 2.46628 2.47837 2.49129 2.51403 2.56171 2.67351 2.69426 2.71709 2.75307 2.75790 2.77042 2.79413 2.79894 2.81618 2.83933 2.84715 2.86826 2.88064 2.89115 2.91187 2.92789 2.95147 3.15623 3.19358 3.19969 3.21231 3.21804 3.22858 3.22982 3.23456 3.24228 3.24715 3.25623 3.26101 3.26957 3.27170 3.27557 3.28179 3.30374 3.31866 3.33958 3.44746 3.45091 3.45362 3.46112 3.46915 3.47808 3.48477 3.49945 3.62135 3.77780 3.78635 3.80436 3.83322 3.84311 3.85493 3.86176 3.87987 3.89511 3.90438 3.91037 3.93144 3.94889 3.96955 3.97591 3.98457 3.99477 4.00309 4.02142 4.03058 4.04253 4.04693 4.05401 4.06341 4.07251 4.08636 4.19475 4.31912 4.32987 4.45373 4.75687 4.76949 5.12267 5.13455 5.13842 5.15261 5.15582 5.17206 5.18475 5.19464 5.27362 5.40853 5.46814 5.47802 5.51534 5.53141 5.54270 5.54992 5.58090 5.60143 5.67086 5.70207 5.73306 5.78200 5.78868 5.80764 5.81640 5.83852 5.89343 6.43955 6.45453 6.50889 6.54309 6.55892 6.59529 6.62456 6.73427 6.75042 14.66197 49.99479 50.00469 50.02084 50.03389 50.03768 50.04091 50.04446 50.05772 50.07931 66.94551 66.95223 66.96183 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 1.000184 -0.340600 -0.497083 -0.545985 -0.836876 0.278267 0.346673 0.435440 0.351570 -0.552543 0.259594 -0.692800 0.368352 0.278116 0.326569 -0.742578 0.288781 -0.724954 0.368484 -0.716965 0.369268 -0.600518 0.278081 0.320717 -0.680881 0.400134 0.272657 -0.719445 0.355798 0.352543 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.000184 -0.340600 -0.497083 -0.545985 -0.558608 -0.014833 0.002121 -0.018357 -0.009797 0.003873 -0.001720 -0.008090 -0.011104 -1.00000 2.08111483e-01 1.40024014e+00 -1.48942231e-01 9.80323206e+01 -9.24584296e-01 9.53131339e+01 1.18286198e+00 6.19520610e-01 9.38188326e+01 -6.3677 -4.2651 -0.0005 0.0005 0.0008 2.0516 45.7003 52.4152 57.6765 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 45.6896 52.4140 57.6761 66.3063 70.1323 73.2485 73.9911 78.7478 88.7050 98.9297 125.0674 135.1217 140.3844 150.4762 157.9570 172.5038 178.7274 184.8736 194.3873 214.0913 217.6677 225.7902 239.4847 270.8441 279.9101 283.3103 340.1009 368.3134 378.9373 387.7865 453.9310 463.7493 478.0963 495.8106 502.3898 519.3443 532.9364 546.6938 567.7055 580.5223 589.4004 619.1847 641.6436 653.5663 694.6224 714.0707 723.8186 735.9997 759.4084 784.9045 813.5399 841.5494 881.1173 917.3677 950.4964 983.0828 1073.7878 1079.4270 1187.3284 1678.0222 1692.2938 1700.4399 1704.7689 1710.4535 1720.9455 1729.0649 1748.1147 3281.1580 3471.0459 3504.4533 3555.9389 3570.6236 3601.0292 3621.4483 3639.8897 3657.8785 3665.6962 3683.5863 3736.7489 3752.2571 3785.8813 3812.5965 3846.9667 3878.0256 6.8912 8.3338 7.4092 7.9100 7.6362 7.4870 7.4637 7.6098 7.1254 4.9217 6.8598 5.9207 6.0679 6.2954 6.8297 6.1559 6.8499 4.5034 7.1002 6.6297 1.6320 4.6897 7.1353 6.5230 1.5049 4.8566 6.3946 1.2236 1.7744 1.2602 1.2538 1.2928 1.5915 2.7734 1.6134 2.9379 1.2280 1.2582 1.0413 1.0550 1.0478 1.0837 1.0649 1.0605 1.0432 1.0905 1.0636 8.3411 1.0525 1.0539 1.0524 1.0962 1.2897 1.8222 1.3247 3.0336 1.0536 5.6475 2.1303 1.0815 1.0759 1.0777 1.0724 1.0735 1.0730 1.0682 1.0674 1.0648 1.0618 1.0618 1.0568 1.0659 1.0562 1.0587 1.0544 1.0752 1.0728 1.0757 1.0561 1.0650 1.0665 1.0683 1.0708 1.0653 0.0085 0.0135 0.0145 0.0205 0.0221 0.0237 0.0241 0.0278 0.0330 0.0284 0.0632 0.0637 0.0705 0.0840 0.1004 0.1079 0.1289 0.0907 0.1581 0.1790 0.0456 0.1409 0.2411 0.2819 0.0695 0.2297 0.4358 0.0978 0.1501 0.1117 0.1522 0.1638 0.2143 0.4017 0.2399 0.4669 0.2055 0.2216 0.1977 0.2095 0.2145 0.2448 0.2583 0.2669 0.2966 0.3276 0.3283 2.6621 0.3576 0.3826 0.4104 0.4574 0.5899 0.9035 0.7051 1.7274 0.7158 3.8770 1.7695 1.7942 1.8155 1.8360 1.8364 1.8505 1.8723 1.8816 1.9218 6.7543 7.5371 7.6828 7.8731 8.0070 8.0693 8.1804 8.2308 8.4764 8.4935 8.5997 8.6884 8.8346 9.0067 9.1495 9.3368 9.4398 3.1444 0.2127 1.2441 0.0615 0.1617 1.1442 0.5557 2.9026 1.1997 2.5135 2.5995 1.7327 5.4749 1.5221 4.7410 7.9241 7.7380 13.4570 20.7583 7.3272 26.6389 63.9322 33.5163 11.4078 42.2818 13.4104 2.5423 27.3925 6.6340 9.9870 21.6019 28.5540 9.2628 2.5520 18.8415 3.0617 18.0596 27.0281 31.9046 28.8610 74.0397 200.7797 158.5053 85.3021 146.0275 189.9862 308.5206 22.9551 143.3059 116.7463 206.7799 152.6396 298.3975 202.7770 260.4346 392.4933 51.1978 304.6825 383.8788 154.3521 63.0032 115.8113 47.6004 206.5345 64.7694 62.6866 56.0349 709.7848 527.7559 823.5712 234.6536 305.7156 544.4681 170.2361 61.9271 296.4184 768.7735 231.4624 203.3220 229.6431 275.4761 205.9565 65.8943 46.0055 -0.05 0.04 0.03 0.04 0.02 -0.15 -0.06 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#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/ CONF11 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 1079.7836382928 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) -0.0340676416 0.000000 1.393797 0.000000 1.442262 2.306607 0.000000 1.441504 2.322649 2.298562 0.000000 1.449351 2.362453 2.391195 2.340977 0.000000 1.990853 2.394203 2.847452 3.126825 0.961171 0.000000 4.502812 5.627009 5.208570 4.136939 3.597236 4.262651 0.000000 4.162943 5.438669 4.511159 3.369192 3.905244 4.821431 2.116439 0.000000 3.849725 4.541656 5.036369 3.239269 3.291384 3.879895 2.321516 3.109953 0.000000 3.491563 4.121639 2.861239 2.947442 4.702069 5.408079 6.305597 4.715904 5.965969 0.000000 3.176633 3.761950 2.970310 2.317862 4.394075 5.138370 5.861349 4.336860 5.251835 0.964701 0.000000 3.826398 5.069241 3.771116 4.255386 2.905813 3.376886 3.037651 3.358209 4.518734 5.639272 5.633529 0.000000 3.828494 5.118797 3.425808 4.226490 3.245620 3.786117 3.682411 3.438866 5.074066 5.079429 5.219224 0.979522 0.000000 2.808728 3.456787 1.957333 2.653746 4.025648 4.652435 6.063935 4.708877 5.786416 0.970104 1.499258 5.059906 4.508454 0.000000 2.953326 4.143715 3.103823 3.522870 1.939359 2.425334 2.985854 3.362194 3.966949 5.224376 5.133970 0.972665 1.529793 4.584809 0.000000 3.889217 5.105572 4.178235 2.863793 3.986915 4.943759 2.962623 0.992252 3.339629 3.897858 3.464706 3.918720 3.831637 4.027144 3.785010 0.000000 2.924965 4.147165 3.276504 1.941644 3.144972 4.104580 3.047321 1.544227 3.090437 3.339946 2.876679 3.577016 3.488671 3.310824 3.239517 0.968859 0.000000 4.811750 6.061276 5.267396 4.417237 4.013338 4.743382 0.977441 1.738575 3.158133 6.174793 5.840442 2.782102 3.272813 5.974874 3.005485 2.716209 2.986623 0.000000 4.474735 5.764112 4.764612 4.347926 3.588432 4.261360 1.536243 2.146079 3.609001 5.990781 5.777134 1.832092 2.375480 5.663391 2.213524 3.028267 3.083407 0.981450 0.000000 3.819237 4.568136 4.960295 3.545828 2.916353 3.394994 1.908282 3.254001 0.974443 6.304308 5.691425 3.919953 4.608945 5.994458 3.382296 3.685544 3.382975 2.842404 3.130122 0.000000 2.926627 3.700591 4.076921 2.903990 1.949009 2.448677 2.275681 3.284513 1.535528 5.693222 5.145579 3.408605 4.042271 5.275799 2.699936 3.603647 3.072276 3.059837 3.072361 0.973392 0.000000 4.104770 4.705483 5.152075 2.909012 4.226947 4.967137 3.624460 3.207531 1.954805 5.104470 4.240304 5.599862 5.866951 5.225571 5.066536 2.888498 2.765166 4.128497 4.674739 2.891540 3.117299 0.000000 3.327677 3.818385 4.407416 2.116419 3.682397 4.399110 3.957583 3.437498 2.235529 4.436267 3.550998 5.432323 5.630497 4.492459 4.787418 2.982707 2.561262 4.452575 4.819131 3.050070 2.975792 0.966366 0.000000 4.130267 4.968941 4.963443 2.865517 4.250926 5.100240 3.256446 2.386256 2.268170 4.717077 3.934903 5.157956 5.334901 4.898051 4.755706 2.001404 2.103526 3.552094 4.126401 3.069747 3.265547 0.974975 1.512112 0.000000 3.928915 5.138741 2.928568 4.246954 4.017329 4.602837 5.077630 4.099319 6.094599 3.941386 4.389668 2.798831 1.851737 3.400228 2.984482 4.074766 3.679180 4.611386 3.895501 5.856025 5.198799 6.372558 5.980440 5.774122 0.000000 4.127588 5.380138 3.205531 4.111395 4.377288 5.096180 5.031780 3.679282 6.005871 3.463256 3.914319 3.281981 2.388095 3.149360 3.471157 3.517727 3.264850 4.491963 3.941357 5.905362 5.338505 6.024837 5.687765 5.334982 0.981553 0.000000 3.120318 4.246183 1.994357 3.602227 3.403425 3.947916 5.124108 4.215994 5.787807 3.404663 3.827641 2.955618 2.172233 2.700750 2.819650 4.073962 3.473720 4.828299 4.145143 5.582599 4.824049 6.027005 5.512083 5.543145 0.967326 1.536231 0.000000 4.691826 5.888413 4.029207 4.095218 5.203567 6.069726 5.288226 3.375840 5.981997 2.895405 3.229356 4.559175 3.851940 3.133682 4.656992 2.852905 2.919188 4.732641 4.548930 6.161879 5.769035 5.450822 5.218808 4.644739 2.807113 1.840999 3.067493 0.000000 4.451848 5.699817 4.086759 3.674741 4.832832 5.754858 4.477815 2.469642 5.160062 3.161112 3.204377 4.252167 3.718238 3.405486 4.320833 1.920743 2.171237 3.946844 3.911744 5.387384 5.099717 4.624171 4.504534 3.768266 3.142571 2.266134 3.356793 0.976231 0.000000 4.308559 5.365742 3.606371 3.676691 5.074021 5.914717 5.668982 3.783785 6.002465 1.960681 2.386873 4.960606 4.273587 2.337769 4.878049 3.079899 2.927462 5.253234 5.078383 6.258047 5.790334 5.295779 4.924090 4.593238 3.083439 2.233850 3.054060 0.973760 1.532585 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:.3672,1.6764,-.6808;.4543,3.0626,-.7968;1.659,1.1032,-.9685;.0743,1.3134,.6832;-.6655,1.1155,-1.529;-.7923,1.6765,-2.2992;-2.8014,-1.4984,-.2857;-1.1623,-1.8027,1.0181;-3.0875,.6105,.6418;2.7966,.6873,1.6237;1.9721,1.0346,1.9845;-.5135,-1.6888,-2.2748;.4123,-1.9034,-2.0374;2.6925,.8803,.6787;-.5679,-.7313,-2.1128;-.5454,-1.3187,1.6262;-.2618,-.5514,1.1072;-2.2742,-2.3184,-.2149;-1.6933,-2.2824,-1.0051;-3.2,.3678,-.2952;-2.3902,.6966,-.7236;-2.2468,.8889,2.3845;-1.5531,1.4597,2.0282;-1.8052,.0203,2.4172;2.1453,-1.7519,-1.403;2.2008,-2.0149,-.4589;2.1538,-.7849,-1.3782;2.1783,-2.1307,1.3783;1.2275,-2.0566,1.5871;2.5338,-1.2557,1.6154; 0.4751389 0.4273718 0.3715747 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= 1.94D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888656805 -1012.49888657 1 1.009396329969e+03 -4.576100351139e+03 1.474455563951e+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. PT89.100S Tue Aug 1 18:39:45 2023 -24.55329 -24.54559 -24.53551 -19.03261 -19.02818 -19.02249 -19.01585 -19.00590 -19.00496 -19.00417 -18.99774 -18.99582 -6.75762 -1.09949 -1.05831 -1.05183 -0.92396 -0.91842 -0.91585 -0.90684 -0.89926 -0.89586 -0.89148 -0.88314 -0.87572 -0.48096 -0.44010 -0.43628 -0.42773 -0.42457 -0.41904 -0.41441 -0.41143 -0.40622 -0.40393 -0.39674 -0.39470 -0.33839 -0.33536 -0.32167 -0.30983 -0.30701 -0.30085 -0.29710 -0.29340 -0.28959 -0.28398 -0.27950 -0.27722 -0.27199 -0.26466 -0.25343 -0.22535 -0.22454 -0.21963 -0.21227 -0.20611 -0.20234 -0.19985 -0.19635 -0.18811 0.08468 0.10310 0.12157 0.12676 0.16382 0.17195 0.17867 0.18461 0.19103 0.21020 0.21930 0.22411 0.22984 0.23480 0.23544 0.23724 0.24059 0.25157 0.26016 0.26791 0.27451 0.28093 0.28656 0.28775 0.29117 0.29743 0.30051 0.30910 0.30991 0.31714 0.31806 0.32326 0.33047 0.33380 0.33953 0.34447 0.34561 0.34860 0.35310 0.35914 0.36117 0.36539 0.37112 0.37521 0.38256 0.38584 0.39130 0.39431 0.39671 0.40409 0.41099 0.41827 0.42505 0.44162 0.44666 0.45023 0.47046 0.47178 0.48052 0.49764 0.50300 0.52646 0.53564 0.54681 0.56070 0.57570 0.58818 0.59041 0.59412 0.60427 0.61069 0.62090 0.62228 0.63265 0.63890 0.65498 0.65876 0.66948 0.67727 0.68574 0.69312 0.69948 0.70815 0.72734 0.73982 0.74143 0.74964 0.75720 0.76758 0.77794 0.78974 0.80111 0.83502 0.90481 1.05075 1.05807 1.06190 1.06812 1.08302 1.08533 1.09939 1.10252 1.10769 1.11024 1.12311 1.12652 1.13220 1.13863 1.14197 1.15544 1.16684 1.17233 1.18203 1.18954 1.19978 1.20589 1.21652 1.22047 1.23149 1.24236 1.26048 1.26782 1.30672 1.34552 1.35248 1.36265 1.37462 1.38272 1.39265 1.40122 1.41636 1.42169 1.43238 1.44553 1.45972 1.46855 1.46901 1.47595 1.48166 1.48989 1.50435 1.50463 1.51159 1.52403 1.53598 1.53941 1.55230 1.56395 1.57231 1.58420 1.59047 1.59759 1.60484 1.61907 1.62733 1.64468 1.65598 1.66884 1.68509 1.69485 1.70916 1.71277 1.72604 1.76137 1.77485 1.79109 1.80484 1.82090 1.82995 1.85612 1.85875 1.86880 1.88410 1.90359 1.91121 1.92650 1.93023 1.96373 2.11569 2.13952 2.16245 2.18457 2.20001 2.25155 2.26363 2.27102 2.28075 2.31348 2.32785 2.36488 2.37356 2.38326 2.39070 2.40924 2.42863 2.44250 2.46628 2.47837 2.49129 2.51403 2.56171 2.67351 2.69426 2.71709 2.75307 2.75790 2.77042 2.79413 2.79894 2.81618 2.83933 2.84715 2.86826 2.88064 2.89115 2.91187 2.92789 2.95147 3.15623 3.19358 3.19969 3.21231 3.21804 3.22858 3.22982 3.23456 3.24228 3.24715 3.25623 3.26101 3.26957 3.27170 3.27557 3.28179 3.30374 3.31866 3.33958 3.44746 3.45091 3.45362 3.46112 3.46915 3.47808 3.48477 3.49945 3.62135 3.77780 3.78635 3.80436 3.83322 3.84311 3.85493 3.86176 3.87987 3.89511 3.90438 3.91037 3.93144 3.94889 3.96955 3.97591 3.98457 3.99477 4.00309 4.02142 4.03058 4.04253 4.04693 4.05401 4.06341 4.07251 4.08636 4.19475 4.31912 4.32987 4.45373 4.75687 4.76949 5.12267 5.13455 5.13842 5.15261 5.15582 5.17206 5.18475 5.19464 5.27362 5.40853 5.46814 5.47802 5.51534 5.53141 5.54270 5.54992 5.58090 5.60143 5.67086 5.70207 5.73306 5.78200 5.78868 5.80764 5.81640 5.83852 5.89343 6.43955 6.45453 6.50889 6.54309 6.55892 6.59529 6.62456 6.73427 6.75042 14.66197 49.99479 50.00469 50.02084 50.03389 50.03768 50.04091 50.04446 50.05772 50.07931 66.94551 66.95223 66.96183 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 1.000184 -0.340600 -0.497083 -0.545985 -0.836876 0.278267 0.346673 0.435440 0.351570 -0.552543 0.259594 -0.692800 0.368352 0.278116 0.326569 -0.742578 0.288781 -0.724954 0.368484 -0.716965 0.369268 -0.600518 0.278081 0.320717 -0.680881 0.400134 0.272657 -0.719444 0.355798 0.352543 -1.00000 0.5290 3.5591 -0.3786 3.6180 -123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832 -10.4814 -1.7070 12.1884 0.6543 1.2938 -4.7832 29.1929 26.1628 -14.8019 -9.4831 27.0785 -20.0935 0.7441 34.4991 6.5301 13.7702 -2187.1444 -1632.0562 -1201.3499 52.7616 -57.2990 -25.7301 23.3699 49.0026 -96.0557 -673.7957 -600.0155 -468.1500 -38.9432 -4.2478 32.9814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF11 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988866 RMSD=2.474e-09 Dipole=-1.0138038,-0.9922771,-0.1172816 Quadrupole=-4.3487938,-0.9117145,5.2605083,1.6313167,-2.5355789,7.2962946 PG=C01 [X(B1F3H17O9)] 0 -1.1103541721 -1.2128120036 -0.6212229552 0 -2.036269796 -2.253810498 -0.6621071274 0 -1.5987900898 -0.1233278573 -1.4302810617 0 -1.0142889926 -0.6909052764 0.7190450104 0 0.2124002862 -1.634323677 -1.037476376 0 0.1394756608 -2.3674330484 -1.6547954557 0 3.1176909348 -0.4906315679 0.7489613637 0 1.7985419497 1.0752368456 1.2848855443 0 1.7283913348 -1.9796069904 1.8635166255 0 -2.8141703365 1.630463368 0.4759597477 0 -2.5357274616 1.0028618101 1.1536281431 0 2.0998322489 0.3625245195 -1.9829630013 0 1.5099036226 1.1282490062 -2.1414359087 0 -2.6217325667 1.1374988056 -0.3370937244 0 1.4808714535 -0.348793739 -1.7442346821 0 0.8865392586 1.2442522781 1.6373739974 0 0.3206433388 0.6650685057 1.105401387 0 3.2477189504 0.4573687057 0.5495165228 0 3.0079077257 0.5233302007 -0.3998953923 0 2.2055606913 -2.1431137926 1.0297820035 0 1.5195135203 -2.0593389002 0.3443527381 0 0.497196007 -1.1820596712 3.1555451681 0 -0.2793601702 -1.3272273924 2.5989928109 0 0.7299026324 -0.2576395752 2.9509195986 0 0.0006602877 2.1979769662 -2.2238883623 0 -0.1114510469 2.7160728859 -1.397780625 0 -0.6346341685 1.4739523487 -2.1349513262 0 -0.4906023479 3.3478946924 0.2893239722 0 0.0937246226 2.810090267 0.8570866135 0 -1.3711411325 2.9570885107 0.431202719 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1104,-1.2128,-.6212;-2.0363,-2.2538,-.6621;-1.5988,-.1233,-1.4303;-1.0143,-.6909,.719;.2124,-1.6343,-1.0375;.1395,-2.3674,-1.6548;3.1177,-.4906,.749;1.7985,1.0752,1.2849;1.7284,-1.9796,1.8635;-2.8142,1.6305,.476;-2.5357,1.0029,1.1536;2.0998,.3625,-1.983;1.5099,1.1282,-2.1414;-2.6217,1.1375,-.3371;1.4809,-.3488,-1.7442;.8865,1.2443,1.6374;.3206,.6651,1.1054;3.2477,.4574,.5495;3.0079,.5233,-.3999;2.2056,-2.1431,1.0298;1.5195,-2.0593,.3444;.4972,-1.1821,3.1555;-.2794,-1.3272,2.599;.7299,-.2576,2.9509;.0007,2.198,-2.2239;-.1115,2.7161,-1.3978;-.6346,1.474,-2.135;-.4906,3.3479,.2893;.0937,2.8101,.8571;-1.3711,2.9571,.4312; 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/ CONF11 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 1079.7836382928 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) -0.0340676416 0.000000 1.393797 0.000000 1.442262 2.306607 0.000000 1.441504 2.322649 2.298562 0.000000 1.449351 2.362453 2.391195 2.340977 0.000000 1.990853 2.394203 2.847452 3.126825 0.961171 0.000000 4.502812 5.627009 5.208570 4.136939 3.597236 4.262651 0.000000 4.162943 5.438669 4.511159 3.369192 3.905244 4.821431 2.116439 0.000000 3.849725 4.541656 5.036369 3.239269 3.291384 3.879895 2.321516 3.109953 0.000000 3.491563 4.121639 2.861239 2.947442 4.702069 5.408079 6.305597 4.715904 5.965969 0.000000 3.176633 3.761950 2.970310 2.317862 4.394075 5.138370 5.861349 4.336860 5.251835 0.964701 0.000000 3.826398 5.069241 3.771116 4.255386 2.905813 3.376886 3.037651 3.358209 4.518734 5.639272 5.633529 0.000000 3.828494 5.118797 3.425808 4.226490 3.245620 3.786117 3.682411 3.438866 5.074066 5.079429 5.219224 0.979522 0.000000 2.808728 3.456787 1.957333 2.653746 4.025648 4.652435 6.063935 4.708877 5.786416 0.970104 1.499258 5.059906 4.508454 0.000000 2.953326 4.143715 3.103823 3.522870 1.939359 2.425334 2.985854 3.362194 3.966949 5.224376 5.133970 0.972665 1.529793 4.584809 0.000000 3.889217 5.105572 4.178235 2.863793 3.986915 4.943759 2.962623 0.992252 3.339629 3.897858 3.464706 3.918720 3.831637 4.027144 3.785010 0.000000 2.924965 4.147165 3.276504 1.941644 3.144972 4.104580 3.047321 1.544227 3.090437 3.339946 2.876679 3.577016 3.488671 3.310824 3.239517 0.968859 0.000000 4.811750 6.061276 5.267396 4.417237 4.013338 4.743382 0.977441 1.738575 3.158133 6.174793 5.840442 2.782102 3.272813 5.974874 3.005485 2.716209 2.986623 0.000000 4.474735 5.764112 4.764612 4.347926 3.588432 4.261360 1.536243 2.146079 3.609001 5.990781 5.777134 1.832092 2.375480 5.663391 2.213524 3.028267 3.083407 0.981450 0.000000 3.819237 4.568136 4.960295 3.545828 2.916353 3.394994 1.908282 3.254001 0.974443 6.304308 5.691425 3.919953 4.608945 5.994458 3.382296 3.685544 3.382975 2.842404 3.130122 0.000000 2.926627 3.700591 4.076921 2.903990 1.949009 2.448677 2.275681 3.284513 1.535528 5.693222 5.145579 3.408605 4.042271 5.275799 2.699936 3.603647 3.072276 3.059837 3.072361 0.973392 0.000000 4.104770 4.705483 5.152075 2.909012 4.226947 4.967137 3.624460 3.207531 1.954805 5.104470 4.240304 5.599862 5.866951 5.225571 5.066536 2.888498 2.765166 4.128497 4.674739 2.891540 3.117299 0.000000 3.327677 3.818385 4.407416 2.116419 3.682397 4.399110 3.957583 3.437498 2.235529 4.436267 3.550998 5.432323 5.630497 4.492459 4.787418 2.982707 2.561262 4.452575 4.819131 3.050070 2.975792 0.966366 0.000000 4.130267 4.968941 4.963443 2.865517 4.250926 5.100240 3.256446 2.386256 2.268170 4.717077 3.934903 5.157956 5.334901 4.898051 4.755706 2.001404 2.103526 3.552094 4.126401 3.069747 3.265547 0.974975 1.512112 0.000000 3.928915 5.138741 2.928568 4.246954 4.017329 4.602837 5.077630 4.099319 6.094599 3.941386 4.389668 2.798831 1.851737 3.400228 2.984482 4.074766 3.679180 4.611386 3.895501 5.856025 5.198799 6.372558 5.980440 5.774122 0.000000 4.127588 5.380138 3.205531 4.111395 4.377288 5.096180 5.031780 3.679282 6.005871 3.463256 3.914319 3.281981 2.388095 3.149360 3.471157 3.517727 3.264850 4.491963 3.941357 5.905362 5.338505 6.024837 5.687765 5.334982 0.981553 0.000000 3.120318 4.246183 1.994357 3.602227 3.403425 3.947916 5.124108 4.215994 5.787807 3.404663 3.827641 2.955618 2.172233 2.700750 2.819650 4.073962 3.473720 4.828299 4.145143 5.582599 4.824049 6.027005 5.512083 5.543145 0.967326 1.536231 0.000000 4.691826 5.888413 4.029207 4.095218 5.203567 6.069726 5.288226 3.375840 5.981997 2.895405 3.229356 4.559175 3.851940 3.133682 4.656992 2.852905 2.919188 4.732641 4.548930 6.161879 5.769035 5.450822 5.218808 4.644739 2.807113 1.840999 3.067493 0.000000 4.451848 5.699817 4.086759 3.674741 4.832832 5.754858 4.477815 2.469642 5.160062 3.161112 3.204377 4.252167 3.718238 3.405486 4.320833 1.920743 2.171237 3.946844 3.911744 5.387384 5.099717 4.624171 4.504534 3.768266 3.142571 2.266134 3.356793 0.976231 0.000000 4.308559 5.365742 3.606371 3.676691 5.074021 5.914717 5.668982 3.783785 6.002465 1.960681 2.386873 4.960606 4.273587 2.337769 4.878049 3.079899 2.927462 5.253234 5.078383 6.258047 5.790334 5.295779 4.924090 4.593238 3.083439 2.233850 3.054060 0.973760 1.532585 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:.3672,1.6764,-.6808;.4543,3.0626,-.7968;1.659,1.1032,-.9685;.0743,1.3134,.6832;-.6655,1.1155,-1.529;-.7923,1.6765,-2.2992;-2.8014,-1.4984,-.2857;-1.1623,-1.8027,1.0181;-3.0875,.6105,.6418;2.7966,.6873,1.6237;1.9721,1.0346,1.9845;-.5135,-1.6888,-2.2748;.4123,-1.9034,-2.0374;2.6925,.8803,.6787;-.5679,-.7313,-2.1128;-.5454,-1.3187,1.6262;-.2618,-.5514,1.1072;-2.2742,-2.3184,-.2149;-1.6933,-2.2824,-1.0051;-3.2,.3678,-.2952;-2.3902,.6966,-.7236;-2.2468,.8889,2.3845;-1.5531,1.4597,2.0282;-1.8052,.0203,2.4172;2.1453,-1.7519,-1.403;2.2008,-2.0149,-.4589;2.1538,-.7849,-1.3782;2.1783,-2.1307,1.3783;1.2275,-2.0566,1.5871;2.5338,-1.2557,1.6154; 0.4751389 0.4273718 0.3715747 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= 1.94D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49888656805 -1012.49888657 1 1.009396329969e+03 -4.576100351139e+03 1.474455563951e+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. PT3998.900S Tue Aug 1 18:49:15 2023 -24.55329 -24.54559 -24.53551 -19.03261 -19.02818 -19.02249 -19.01585 -19.00590 -19.00496 -19.00417 -18.99774 -18.99582 -6.75762 -1.09949 -1.05831 -1.05183 -0.92396 -0.91842 -0.91585 -0.90684 -0.89926 -0.89586 -0.89148 -0.88314 -0.87572 -0.48096 -0.44010 -0.43628 -0.42773 -0.42457 -0.41904 -0.41441 -0.41143 -0.40622 -0.40393 -0.39674 -0.39470 -0.33839 -0.33536 -0.32167 -0.30983 -0.30701 -0.30085 -0.29710 -0.29340 -0.28959 -0.28398 -0.27950 -0.27722 -0.27199 -0.26466 -0.25343 -0.22535 -0.22454 -0.21963 -0.21227 -0.20611 -0.20234 -0.19985 -0.19635 -0.18811 0.08468 0.10310 0.12157 0.12676 0.16382 0.17195 0.17867 0.18461 0.19103 0.21020 0.21930 0.22411 0.22984 0.23480 0.23544 0.23724 0.24059 0.25157 0.26016 0.26791 0.27451 0.28093 0.28656 0.28775 0.29117 0.29743 0.30051 0.30910 0.30991 0.31714 0.31806 0.32326 0.33047 0.33380 0.33953 0.34447 0.34561 0.34860 0.35310 0.35914 0.36117 0.36539 0.37112 0.37521 0.38256 0.38584 0.39130 0.39431 0.39671 0.40409 0.41099 0.41827 0.42505 0.44162 0.44666 0.45023 0.47046 0.47178 0.48052 0.49764 0.50300 0.52646 0.53564 0.54681 0.56070 0.57570 0.58818 0.59041 0.59412 0.60427 0.61069 0.62090 0.62228 0.63265 0.63890 0.65498 0.65876 0.66948 0.67727 0.68574 0.69312 0.69948 0.70815 0.72734 0.73982 0.74143 0.74964 0.75720 0.76758 0.77794 0.78974 0.80111 0.83502 0.90481 1.05075 1.05807 1.06190 1.06812 1.08302 1.08533 1.09939 1.10252 1.10769 1.11024 1.12311 1.12652 1.13220 1.13863 1.14197 1.15544 1.16684 1.17233 1.18203 1.18954 1.19978 1.20589 1.21652 1.22047 1.23149 1.24236 1.26048 1.26782 1.30672 1.34552 1.35248 1.36265 1.37462 1.38272 1.39265 1.40122 1.41636 1.42169 1.43238 1.44553 1.45972 1.46855 1.46901 1.47595 1.48166 1.48989 1.50435 1.50463 1.51159 1.52403 1.53598 1.53941 1.55230 1.56395 1.57231 1.58420 1.59047 1.59759 1.60484 1.61907 1.62733 1.64468 1.65598 1.66884 1.68509 1.69485 1.70916 1.71277 1.72604 1.76137 1.77485 1.79109 1.80484 1.82090 1.82995 1.85612 1.85875 1.86880 1.88410 1.90359 1.91121 1.92650 1.93023 1.96373 2.11569 2.13952 2.16245 2.18457 2.20001 2.25155 2.26363 2.27102 2.28075 2.31348 2.32785 2.36488 2.37356 2.38326 2.39070 2.40924 2.42863 2.44250 2.46628 2.47837 2.49129 2.51403 2.56171 2.67351 2.69426 2.71709 2.75307 2.75790 2.77042 2.79413 2.79894 2.81618 2.83933 2.84715 2.86826 2.88064 2.89115 2.91187 2.92789 2.95147 3.15623 3.19358 3.19969 3.21231 3.21804 3.22858 3.22982 3.23456 3.24228 3.24715 3.25623 3.26101 3.26957 3.27170 3.27557 3.28179 3.30374 3.31866 3.33958 3.44746 3.45091 3.45362 3.46112 3.46915 3.47808 3.48477 3.49945 3.62135 3.77780 3.78635 3.80436 3.83322 3.84311 3.85493 3.86176 3.87987 3.89511 3.90438 3.91037 3.93144 3.94889 3.96955 3.97591 3.98457 3.99477 4.00309 4.02142 4.03058 4.04253 4.04693 4.05401 4.06341 4.07251 4.08636 4.19475 4.31912 4.32987 4.45373 4.75687 4.76949 5.12267 5.13455 5.13842 5.15261 5.15582 5.17206 5.18475 5.19464 5.27362 5.40853 5.46814 5.47802 5.51534 5.53141 5.54270 5.54992 5.58090 5.60143 5.67086 5.70207 5.73306 5.78200 5.78868 5.80764 5.81640 5.83852 5.89343 6.43955 6.45453 6.50889 6.54309 6.55892 6.59529 6.62456 6.73427 6.75042 14.66197 49.99479 50.00469 50.02084 50.03389 50.03768 50.04091 50.04446 50.05772 50.07931 66.94551 66.95223 66.96183 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 1.000184 -0.340600 -0.497083 -0.545985 -0.836876 0.278267 0.346673 0.435440 0.351570 -0.552543 0.259594 -0.692800 0.368352 0.278116 0.326569 -0.742578 0.288781 -0.724954 0.368484 -0.716965 0.369268 -0.600518 0.278081 0.320717 -0.680881 0.400134 0.272657 -0.719444 0.355798 0.352543 -1.00000 0.5290 3.5591 -0.3786 3.6180 -123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832 -10.4814 -1.7070 12.1884 0.6543 1.2938 -4.7832 29.1929 26.1628 -14.8019 -9.4831 27.0785 -20.0935 0.7441 34.4991 6.5301 13.7702 -2187.1444 -1632.0562 -1201.3499 52.7616 -57.2990 -25.7301 23.3699 49.0026 -96.0557 -673.7957 -600.0155 -468.1500 -38.9432 -4.2478 32.9814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF11 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988866 RMSD=2.474e-09 Dipole=-1.0138038,-0.9922771,-0.1172816 Quadrupole=-4.3487938,-0.9117145,5.2605083,1.6313167,-2.5355789,7.2962946 PG=C01 [X(B1F3H17O9)] 0 -1.1103541721 -1.2128120036 -0.6212229552 0 -2.036269796 -2.253810498 -0.6621071274 0 -1.5987900898 -0.1233278573 -1.4302810617 0 -1.0142889926 -0.6909052764 0.7190450104 0 0.2124002862 -1.634323677 -1.037476376 0 0.1394756608 -2.3674330484 -1.6547954557 0 3.1176909348 -0.4906315679 0.7489613637 0 1.7985419497 1.0752368456 1.2848855443 0 1.7283913348 -1.9796069904 1.8635166255 0 -2.8141703365 1.630463368 0.4759597477 0 -2.5357274616 1.0028618101 1.1536281431 0 2.0998322489 0.3625245195 -1.9829630013 0 1.5099036226 1.1282490062 -2.1414359087 0 -2.6217325667 1.1374988056 -0.3370937244 0 1.4808714535 -0.348793739 -1.7442346821 0 0.8865392586 1.2442522781 1.6373739974 0 0.3206433388 0.6650685057 1.105401387 0 3.2477189504 0.4573687057 0.5495165228 0 3.0079077257 0.5233302007 -0.3998953923 0 2.2055606913 -2.1431137926 1.0297820035 0 1.5195135203 -2.0593389002 0.3443527381 0 0.497196007 -1.1820596712 3.1555451681 0 -0.2793601702 -1.3272273924 2.5989928109 0 0.7299026324 -0.2576395752 2.9509195986 0 0.0006602877 2.1979769662 -2.2238883623 0 -0.1114510469 2.7160728859 -1.397780625 0 -0.6346341685 1.4739523487 -2.1349513262 0 -0.4906023479 3.3478946924 0.2893239722 0 0.0937246226 2.810090267 0.8570866135 0 -1.3711411325 2.9570885107 0.431202719 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1104,-1.2128,-.6212;-2.0363,-2.2538,-.6621;-1.5988,-.1233,-1.4303;-1.0143,-.6909,.719;.2124,-1.6343,-1.0375;.1395,-2.3674,-1.6548;3.1177,-.4906,.749;1.7985,1.0752,1.2849;1.7284,-1.9796,1.8635;-2.8142,1.6305,.476;-2.5357,1.0029,1.1536;2.0998,.3625,-1.983;1.5099,1.1282,-2.1414;-2.6217,1.1375,-.3371;1.4809,-.3488,-1.7442;.8865,1.2443,1.6374;.3206,.6651,1.1054;3.2477,.4574,.5495;3.0079,.5233,-.3999;2.2056,-2.1431,1.0298;1.5195,-2.0593,.3444;.4972,-1.1821,3.1555;-.2794,-1.3272,2.599;.7299,-.2576,2.9509;.0007,2.198,-2.2239;-.1115,2.7161,-1.3978;-.6346,1.474,-2.135;-.4906,3.3479,.2893;.0937,2.8101,.8571;-1.3711,2.9571,.4312; 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/ CONF11 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 1079.7836382928 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) -0.0340676416 0.000000 1.393797 0.000000 1.442262 2.306607 0.000000 1.441504 2.322649 2.298562 0.000000 1.449351 2.362453 2.391195 2.340977 0.000000 1.990853 2.394203 2.847452 3.126825 0.961171 0.000000 4.502812 5.627009 5.208570 4.136939 3.597236 4.262651 0.000000 4.162943 5.438669 4.511159 3.369192 3.905244 4.821431 2.116439 0.000000 3.849725 4.541656 5.036369 3.239269 3.291384 3.879895 2.321516 3.109953 0.000000 3.491563 4.121639 2.861239 2.947442 4.702069 5.408079 6.305597 4.715904 5.965969 0.000000 3.176633 3.761950 2.970310 2.317862 4.394075 5.138370 5.861349 4.336860 5.251835 0.964701 0.000000 3.826398 5.069241 3.771116 4.255386 2.905813 3.376886 3.037651 3.358209 4.518734 5.639272 5.633529 0.000000 3.828494 5.118797 3.425808 4.226490 3.245620 3.786117 3.682411 3.438866 5.074066 5.079429 5.219224 0.979522 0.000000 2.808728 3.456787 1.957333 2.653746 4.025648 4.652435 6.063935 4.708877 5.786416 0.970104 1.499258 5.059906 4.508454 0.000000 2.953326 4.143715 3.103823 3.522870 1.939359 2.425334 2.985854 3.362194 3.966949 5.224376 5.133970 0.972665 1.529793 4.584809 0.000000 3.889217 5.105572 4.178235 2.863793 3.986915 4.943759 2.962623 0.992252 3.339629 3.897858 3.464706 3.918720 3.831637 4.027144 3.785010 0.000000 2.924965 4.147165 3.276504 1.941644 3.144972 4.104580 3.047321 1.544227 3.090437 3.339946 2.876679 3.577016 3.488671 3.310824 3.239517 0.968859 0.000000 4.811750 6.061276 5.267396 4.417237 4.013338 4.743382 0.977441 1.738575 3.158133 6.174793 5.840442 2.782102 3.272813 5.974874 3.005485 2.716209 2.986623 0.000000 4.474735 5.764112 4.764612 4.347926 3.588432 4.261360 1.536243 2.146079 3.609001 5.990781 5.777134 1.832092 2.375480 5.663391 2.213524 3.028267 3.083407 0.981450 0.000000 3.819237 4.568136 4.960295 3.545828 2.916353 3.394994 1.908282 3.254001 0.974443 6.304308 5.691425 3.919953 4.608945 5.994458 3.382296 3.685544 3.382975 2.842404 3.130122 0.000000 2.926627 3.700591 4.076921 2.903990 1.949009 2.448677 2.275681 3.284513 1.535528 5.693222 5.145579 3.408605 4.042271 5.275799 2.699936 3.603647 3.072276 3.059837 3.072361 0.973392 0.000000 4.104770 4.705483 5.152075 2.909012 4.226947 4.967137 3.624460 3.207531 1.954805 5.104470 4.240304 5.599862 5.866951 5.225571 5.066536 2.888498 2.765166 4.128497 4.674739 2.891540 3.117299 0.000000 3.327677 3.818385 4.407416 2.116419 3.682397 4.399110 3.957583 3.437498 2.235529 4.436267 3.550998 5.432323 5.630497 4.492459 4.787418 2.982707 2.561262 4.452575 4.819131 3.050070 2.975792 0.966366 0.000000 4.130267 4.968941 4.963443 2.865517 4.250926 5.100240 3.256446 2.386256 2.268170 4.717077 3.934903 5.157956 5.334901 4.898051 4.755706 2.001404 2.103526 3.552094 4.126401 3.069747 3.265547 0.974975 1.512112 0.000000 3.928915 5.138741 2.928568 4.246954 4.017329 4.602837 5.077630 4.099319 6.094599 3.941386 4.389668 2.798831 1.851737 3.400228 2.984482 4.074766 3.679180 4.611386 3.895501 5.856025 5.198799 6.372558 5.980440 5.774122 0.000000 4.127588 5.380138 3.205531 4.111395 4.377288 5.096180 5.031780 3.679282 6.005871 3.463256 3.914319 3.281981 2.388095 3.149360 3.471157 3.517727 3.264850 4.491963 3.941357 5.905362 5.338505 6.024837 5.687765 5.334982 0.981553 0.000000 3.120318 4.246183 1.994357 3.602227 3.403425 3.947916 5.124108 4.215994 5.787807 3.404663 3.827641 2.955618 2.172233 2.700750 2.819650 4.073962 3.473720 4.828299 4.145143 5.582599 4.824049 6.027005 5.512083 5.543145 0.967326 1.536231 0.000000 4.691826 5.888413 4.029207 4.095218 5.203567 6.069726 5.288226 3.375840 5.981997 2.895405 3.229356 4.559175 3.851940 3.133682 4.656992 2.852905 2.919188 4.732641 4.548930 6.161879 5.769035 5.450822 5.218808 4.644739 2.807113 1.840999 3.067493 0.000000 4.451848 5.699817 4.086759 3.674741 4.832832 5.754858 4.477815 2.469642 5.160062 3.161112 3.204377 4.252167 3.718238 3.405486 4.320833 1.920743 2.171237 3.946844 3.911744 5.387384 5.099717 4.624171 4.504534 3.768266 3.142571 2.266134 3.356793 0.976231 0.000000 4.308559 5.365742 3.606371 3.676691 5.074021 5.914717 5.668982 3.783785 6.002465 1.960681 2.386873 4.960606 4.273587 2.337769 4.878049 3.079899 2.927462 5.253234 5.078383 6.258047 5.790334 5.295779 4.924090 4.593238 3.083439 2.233850 3.054060 0.973760 1.532585 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:.3672,1.6764,-.6808;.4543,3.0626,-.7968;1.659,1.1032,-.9685;.0743,1.3134,.6832;-.6655,1.1155,-1.529;-.7923,1.6765,-2.2992;-2.8014,-1.4984,-.2857;-1.1623,-1.8027,1.0181;-3.0875,.6105,.6418;2.7966,.6873,1.6237;1.9721,1.0346,1.9845;-.5135,-1.6888,-2.2748;.4123,-1.9034,-2.0374;2.6925,.8803,.6787;-.5679,-.7313,-2.1128;-.5454,-1.3187,1.6262;-.2618,-.5514,1.1072;-2.2742,-2.3184,-.2149;-1.6933,-2.2824,-1.0051;-3.2,.3678,-.2952;-2.3902,.6966,-.7236;-2.2468,.8889,2.3845;-1.5531,1.4597,2.0282;-1.8052,.0203,2.4172;2.1453,-1.7519,-1.403;2.2008,-2.0149,-.4589;2.1538,-.7849,-1.3782;2.1783,-2.1307,1.3783;1.2275,-2.0566,1.5871;2.5338,-1.2557,1.6154; 0.4751389 0.4273718 0.3715747 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= 3.27D-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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50536341794 -1012.54906530447 -0.043701886527 -1012.54933088640 -0.000265581926 -1012.54978720449 -0.000456318097 -1012.54981897200 -0.000031767511 -1012.54982020109 -0.000001229085 -1012.54982032039 -0.000000119300 -1012.54982034021 -0.000000019826 -1012.54982034041 -0.000000000200 -1012.54982034056 -0.000000000147 -1012.54982034 10 1.009231973310e+03 -4.576529996854e+03 1.474998632552e+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. PT3147S Tue Aug 1 18:55:49 2023 -24.54699 -24.54010 -24.53081 -19.02959 -19.02239 -19.02020 -19.01178 -19.00320 -19.00296 -19.00179 -18.99522 -18.99386 -6.74395 -1.09202 -1.05151 -1.04554 -0.91929 -0.91362 -0.90962 -0.90220 -0.89496 -0.89151 -0.88745 -0.87908 -0.87182 -0.47367 -0.43512 -0.43001 -0.42348 -0.41951 -0.41469 -0.41056 -0.40708 -0.40191 -0.40043 -0.39092 -0.38854 -0.33375 -0.33103 -0.31694 -0.30663 -0.30456 -0.29820 -0.29447 -0.29082 -0.28724 -0.28063 -0.27782 -0.27457 -0.26901 -0.26183 -0.24984 -0.22263 -0.22090 -0.21692 -0.20968 -0.20392 -0.20019 -0.19802 -0.19462 -0.18653 0.08636 0.10465 0.12243 0.12710 0.16408 0.17190 0.17833 0.18422 0.18955 0.21027 0.21830 0.22342 0.22941 0.23271 0.23431 0.23552 0.23731 0.25073 0.25882 0.26671 0.27356 0.27752 0.28423 0.28496 0.28927 0.29548 0.29815 0.30546 0.30849 0.31290 0.31483 0.32126 0.32466 0.32997 0.33603 0.34280 0.34420 0.34592 0.35153 0.35605 0.35718 0.36081 0.36746 0.37190 0.37532 0.38003 0.38709 0.38805 0.39336 0.39843 0.40143 0.41242 0.41501 0.42309 0.43111 0.43857 0.44754 0.46376 0.46582 0.48258 0.49221 0.49988 0.51423 0.51688 0.53143 0.54187 0.55796 0.56029 0.56747 0.58152 0.58523 0.58757 0.59576 0.60448 0.60791 0.61965 0.62505 0.62867 0.63385 0.63662 0.65049 0.65398 0.65869 0.66504 0.66887 0.67389 0.68789 0.69751 0.70293 0.70684 0.71660 0.72583 0.73126 0.74165 0.74823 0.75733 0.76295 0.78208 0.78862 0.79960 0.80685 0.81176 0.82532 0.82698 0.83828 0.84906 0.85368 0.86314 0.87200 0.88250 0.89114 0.91704 0.92398 0.93259 0.94930 0.95338 0.95664 0.96907 0.98355 0.98680 0.99136 1.00375 1.01127 1.01628 1.02608 1.03262 1.04028 1.04457 1.05342 1.05849 1.06317 1.06924 1.07954 1.08367 1.08918 1.09237 1.10345 1.11298 1.11722 1.11954 1.12145 1.12749 1.13609 1.14004 1.14216 1.15083 1.15185 1.16060 1.16530 1.16980 1.17754 1.18402 1.18808 1.19956 1.20060 1.21052 1.22198 1.23040 1.23158 1.23659 1.23886 1.25228 1.26113 1.26641 1.26975 1.28486 1.28911 1.29884 1.30694 1.31612 1.32753 1.33845 1.34959 1.35477 1.36695 1.36998 1.37631 1.38084 1.38299 1.39281 1.40970 1.41396 1.42484 1.43901 1.44796 1.45383 1.45719 1.47124 1.47227 1.47883 1.48276 1.49415 1.49947 1.50830 1.51487 1.52891 1.53371 1.54019 1.55225 1.56269 1.56558 1.57612 1.59578 1.59945 1.60904 1.61398 1.63137 1.63541 1.64999 1.65384 1.66823 1.67168 1.68308 1.69376 1.71482 1.73381 1.74948 1.76335 1.77399 1.78235 1.79163 1.79995 1.82101 1.82457 1.83643 1.83833 1.86055 1.87513 1.88362 1.89618 1.90264 1.91796 1.94482 1.99112 2.00296 2.02688 2.04674 2.05995 2.08705 2.11208 2.12469 2.13502 2.14496 2.16160 2.17784 2.18347 2.19267 2.20361 2.22164 2.24195 2.25082 2.27046 2.27311 2.27623 2.29651 2.32171 2.35353 2.35717 2.37353 2.39473 2.41504 2.44833 2.46713 2.61447 2.63406 2.72519 2.76486 2.77829 2.78799 2.80990 2.82220 2.83778 2.84251 2.85659 2.86923 2.87910 2.91679 2.92122 2.93848 2.96388 2.98849 3.00706 3.01566 3.02629 3.04549 3.07686 3.10681 3.18865 3.23731 3.26392 3.26642 3.28903 3.31352 3.31696 3.32036 3.33155 3.34882 3.35338 3.37170 3.38935 3.40893 3.41761 3.44105 3.45688 3.46778 3.47865 3.49132 3.49233 3.50412 3.51804 3.52805 3.53444 3.53834 3.55278 3.55706 3.56135 3.57827 3.58079 3.59675 3.60516 3.62399 3.63079 3.64863 3.65710 3.65818 3.67302 3.67809 3.68450 3.71038 3.71454 3.73116 3.74658 3.85301 3.91329 3.97456 3.98856 4.00993 4.03444 4.04814 4.05839 4.07143 4.07777 4.11428 4.16792 4.17814 4.19184 4.22690 4.22976 4.24848 4.26404 4.27394 4.28467 4.30683 4.31387 4.31819 4.34012 4.34998 4.35298 4.37369 4.39204 4.39895 4.43204 4.43420 4.44975 4.47993 4.49087 4.50064 4.51773 4.52500 4.71272 4.74952 4.75948 4.78551 4.79172 4.80614 4.81792 4.82202 4.82948 4.84751 4.85277 4.85784 4.86789 4.87937 4.90311 4.91151 4.93775 4.94656 4.95234 4.97696 4.99013 4.99673 5.00472 5.00812 5.01846 5.02753 5.06080 5.08994 5.10437 5.11407 5.11984 5.12671 5.13580 5.13861 5.14208 5.14547 5.15412 5.16336 5.17423 5.18217 5.21980 5.25850 5.27045 5.29002 5.29717 5.30247 5.31449 5.31542 5.32710 5.33293 5.34248 5.34794 5.36484 5.36763 5.37900 5.39044 5.39237 5.41354 5.42073 5.42566 5.43204 5.44944 5.45499 5.45758 5.46468 5.47684 5.49496 5.50351 5.50786 5.52431 5.53797 5.54077 5.54488 5.56467 5.57287 5.58564 5.59035 5.60589 5.61022 5.67470 5.68695 5.70027 5.70616 5.70877 5.71562 5.71717 5.72495 5.73226 5.74366 5.74743 5.75829 5.76120 5.76333 5.78122 5.79159 5.80175 5.81884 5.83053 5.84772 5.86777 5.89831 5.91267 5.92633 5.93495 5.96170 5.98511 6.01817 6.04641 6.07977 6.21033 6.55123 6.59481 6.62485 6.65803 6.71216 6.72237 6.75372 6.75912 6.76242 6.77963 6.78969 6.81790 6.84251 6.85316 6.87453 6.95702 6.97966 7.01348 7.05021 7.06680 7.09192 7.09600 7.10585 7.11653 7.13740 7.14243 7.15166 7.16124 7.16773 7.17329 7.19338 7.19974 7.21247 7.21923 7.23084 7.24051 7.24938 7.26247 7.33488 7.43899 7.48455 7.50104 7.55001 7.55151 7.76734 8.13170 8.19135 14.46696 14.46843 14.47139 14.47308 14.48599 14.48928 14.49138 14.49967 14.50005 14.50435 14.50993 14.51510 14.52030 14.53161 14.54200 14.54363 14.54562 14.55424 14.56492 14.56550 14.57813 14.58413 14.59360 14.60290 14.61754 14.63259 14.67509 14.75231 14.76407 14.79174 14.80197 14.80252 14.80686 14.81219 14.81792 14.87499 15.09633 15.19100 15.20371 15.20562 15.20796 15.20926 15.21118 15.21489 15.21964 16.12315 19.45579 19.46089 19.47138 19.49127 19.49884 19.51087 19.51246 19.54683 19.57339 19.59960 19.62538 19.67272 19.70061 19.75689 19.77117 50.11970 50.13065 50.15225 50.15662 50.16883 50.18002 50.18585 50.19267 50.29110 67.08632 67.18264 67.20117 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 1.239562 -0.568504 -0.562250 -0.401138 -0.853252 0.245214 0.321054 0.452441 0.320792 -0.549651 0.252542 -0.737331 0.359785 0.276804 0.374147 -0.865020 0.409112 -0.713841 0.360048 -0.693488 0.374578 -0.588309 0.272162 0.305698 -0.693330 0.390511 0.292541 -0.680419 0.340700 0.318841 -1.00000 0.4594 3.1816 -0.3010 3.2287 -120.9653 -112.8207 -99.4178 0.5003 1.1047 -4.4714 -9.8974 -1.7528 11.6502 0.5003 1.1047 -4.4714 27.3790 21.5852 -14.3111 -8.8179 25.3811 -18.2998 0.2383 32.7413 6.5524 13.4791 -2151.6460 -1614.6962 -1192.7127 49.6584 -55.1560 -26.4484 23.5701 45.3976 -91.0098 -663.6095 -589.1696 -462.3832 -37.1244 -5.3563 30.9849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF11 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5498203 RMSD=3.294e-09 Dipole=-0.9062256,-0.8856227,-0.0892422 Quadrupole=-4.2452733,-0.8815239,5.1267972,1.4969496,-2.4030678,6.8367655 PG=C01 [X(B1F3H17O9)] 0 -1.1103541721 -1.2128120036 -0.6212229552 0 -2.036269796 -2.253810498 -0.6621071274 0 -1.5987900898 -0.1233278573 -1.4302810617 0 -1.0142889926 -0.6909052764 0.7190450104 0 0.2124002862 -1.634323677 -1.037476376 0 0.1394756608 -2.3674330484 -1.6547954557 0 3.1176909348 -0.4906315679 0.7489613637 0 1.7985419497 1.0752368456 1.2848855443 0 1.7283913348 -1.9796069904 1.8635166255 0 -2.8141703365 1.630463368 0.4759597477 0 -2.5357274616 1.0028618101 1.1536281431 0 2.0998322489 0.3625245195 -1.9829630013 0 1.5099036226 1.1282490062 -2.1414359087 0 -2.6217325667 1.1374988056 -0.3370937244 0 1.4808714535 -0.348793739 -1.7442346821 0 0.8865392586 1.2442522781 1.6373739974 0 0.3206433388 0.6650685057 1.105401387 0 3.2477189504 0.4573687057 0.5495165228 0 3.0079077257 0.5233302007 -0.3998953923 0 2.2055606913 -2.1431137926 1.0297820035 0 1.5195135203 -2.0593389002 0.3443527381 0 0.497196007 -1.1820596712 3.1555451681 0 -0.2793601702 -1.3272273924 2.5989928109 0 0.7299026324 -0.2576395752 2.9509195986 0 0.0006602877 2.1979769662 -2.2238883623 0 -0.1114510469 2.7160728859 -1.397780625 0 -0.6346341685 1.4739523487 -2.1349513262 0 -0.4906023479 3.3478946924 0.2893239722 0 0.0937246226 2.810090267 0.8570866135 0 -1.3711411325 2.9570885107 0.431202719