Gaussian 16 GINC-BELVIS23 LAMSABHI Optimization acidity/ CONF32 water 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 scrf=(smd,Solvent=Water) opt 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:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.083,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229319/Gau-9397.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229319/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF32 water 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 R36 1 1 1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 14 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 7 17 30 21 6 24 25 18 16 28 20 22 11 13 14 18 13 15 27 22 16 17 19 20 21 23 24 26 27 29 29 30 1.454 1.431 1.422 1.4221 1.8807 1.878 1.9543 1.9671 0.9785 1.7253 1.8146 0.9709 0.9794 1.887 0.9787 1.8544 0.9805 1.8 0.9777 1.8517 0.9837 0.9803 1.7442 1.8512 1.8543 0.9709 0.9802 1.8708 0.9706 0.9648 0.9888 0.9646 0.9892 1.8184 0.979 0.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 1 6 2 16 20 11 11 13 13 13 15 10 8 8 15 2 7 7 11 9 9 19 4 9 9 9 14 14 23 6 6 6 26 26 27 8 8 29 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 30 3 4 5 4 5 5 7 17 17 30 21 6 24 24 18 28 22 13 14 14 15 27 27 22 15 17 17 16 11 19 19 19 21 21 20 14 23 24 23 24 24 26 27 29 27 29 29 29 30 30 28 105.6768 106.7258 113.0871 108.5515 113.0074 109.49 128.2011 129.242 95.1824 113.4026 116.3128 114.4882 123.7879 104.0319 162.6289 164.098 163.406 105.8079 102.8225 105.517 105.4327 105.2298 94.0728 164.3827 100.7503 102.2615 94.1305 161.6567 94.6127 102.4506 97.4546 95.1274 103.0731 94.453 161.9469 98.9888 123.2935 92.669 127.9662 99.8157 106.2993 121.5386 101.5729 84.7867 106.92 129.6867 108.2075 91.4579 95.4852 103.4126 163.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 5 10 10 12 18 5 12 25 5 10 10 12 18 5 12 25 6 11 13 15 19 24 27 29 6 11 13 15 19 24 27 29 25 18 12 16 20 22 25 28 25 18 12 16 20 22 25 28 10 5 1 4 1 7 1 1 10 5 1 4 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.5804 180.3685 173.2183 165.8533 173.5265 169.6429 168.4745 185.5138 184.3395 177.5208 171.4634 183.1943 179.4719 187.4165 188.4806 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 D83 D84 D85 D86 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 17 1 7 1 1 1 1 1 6 6 6 1 1 1 24 24 24 2 2 28 28 16 16 22 22 20 20 20 11 11 14 14 13 13 14 14 11 13 13 13 27 27 13 13 13 15 15 15 10 10 10 8 15 7 7 11 11 9 19 6 6 26 26 27 27 8 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 18 18 18 18 20 20 25 25 25 25 25 25 28 28 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 7 7 17 17 30 21 22 22 22 22 22 22 25 25 25 25 25 25 18 18 16 16 28 28 20 20 22 22 22 12 12 12 12 18 18 18 18 14 14 16 16 16 16 25 25 25 25 25 25 22 22 22 17 17 20 20 20 20 21 21 28 28 28 28 28 28 30 30 7 17 7 17 7 17 30 30 30 21 21 21 6 24 6 24 6 24 18 18 16 16 28 20 9 14 23 9 14 23 26 27 29 26 27 29 11 19 15 17 29 30 19 21 14 23 24 15 27 15 27 7 19 7 19 22 22 8 17 8 17 6 26 29 6 26 29 9 23 24 2 2 9 21 9 21 4 4 8 30 8 30 8 30 3 3 -164.8053 52.8974 -49.3767 168.3259 71.0747 -71.2226 -64.2502 -178.4224 59.9198 61.9324 175.4144 -60.7986 63.3558 -65.352 -56.6527 174.6396 -177.7803 53.5119 -14.7838 136.8185 15.2185 -135.9283 -10.2695 12.2781 -22.0054 77.0952 -148.045 -153.4834 -54.3828 80.477 163.4941 -79.928 28.1143 -59.7613 56.8166 164.8589 -69.7065 28.9848 -74.7384 21.9396 64.8742 -38.7498 53.7657 -42.0232 -68.9491 142.9448 31.43 3.3077 102.1203 -105.2868 -6.4742 -27.6329 -130.3579 80.3211 -22.4039 -17.037 93.6426 126.3034 23.4982 21.2361 -81.5691 -35.7149 93.7177 -121.7361 70.2163 -160.3511 -15.8049 36.0582 -178.0099 -58.2552 -30.857 71.0941 -85.0763 18.0486 9.8626 112.9874 33.8956 -62.4261 -87.3185 7.4331 146.2422 -119.0061 12.4158 107.1674 62.3514 -30.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1083.4943763301 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= 1.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00479 0.00582 0.00671 0.00694 0.00769 0.00813 0.00968 0.01019 0.01072 0.01357 0.01549 0.01666 0.02227 0.02423 0.02677 0.03051 0.03155 0.03390 0.03525 0.03701 0.03852 0.04102 0.04297 0.04416 0.04558 0.04593 0.04804 0.04882 0.05079 0.05164 0.05362 0.05388 0.05504 0.05591 0.05831 0.05915 0.06052 0.06150 0.06250 0.06374 0.06396 0.06589 0.06635 0.06870 0.06912 0.07263 0.07377 0.07780 0.08418 0.08554 0.08918 0.09067 0.09328 0.09572 0.12095 0.12437 0.13484 0.14458 0.15265 0.16161 0.16973 0.17441 0.18204 0.31468 0.36189 0.38449 0.39315 0.41361 0.42994 0.43404 0.46145 0.46974 0.47249 0.47977 0.48198 0.49393 0.49503 0.50044 0.50402 0.50640 0.52119 0.52422 0.54460 0.54489 Linear search 1 2 0.00007024 0.00000001 0.00000001 0.00000000 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 R36 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 A64 A65 A66 A67 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 D83 D84 D85 D86 2.74757 2.70419 2.68713 2.68729 3.55404 3.54894 3.69305 3.71736 1.84902 3.26038 3.42912 1.83468 1.85079 3.56590 1.84943 3.50426 1.85296 3.40145 1.84767 3.49918 1.85900 1.85243 3.29597 3.49832 3.50420 1.83468 1.85229 3.53530 1.83410 1.82315 1.86855 1.82289 1.86924 3.43635 1.84997 1.83394 1.84441 1.86272 1.97374 1.89458 1.97235 1.91096 2.23753 2.25570 1.66125 1.97925 2.03004 1.99820 2.16051 1.81570 2.83841 2.86405 2.85197 1.84670 1.79459 1.84162 1.84015 1.83661 1.64188 2.86902 1.75842 1.78480 1.64289 2.82144 1.65130 1.78810 1.70090 1.66029 1.79897 1.64852 2.82651 1.72768 2.15188 1.61738 2.23343 1.74211 1.85527 2.12125 1.77278 1.47981 1.86611 2.26346 1.88858 1.59624 1.66653 1.80489 2.84731 3.05063 2.95974 3.14802 3.02323 2.89469 3.02861 2.96083 2.94043 3.23783 3.21733 3.09832 2.99260 3.19734 3.13237 3.27103 3.28961 -2.87639 0.92323 -0.86179 2.93784 1.24049 -1.24307 -1.12138 -3.11406 1.04580 1.08092 3.06156 -1.06114 1.10577 -1.14061 -0.98878 3.04804 -3.10285 0.93396 -0.25803 2.38793 0.26561 -2.37240 -0.17924 0.21429 -0.38407 1.34557 -2.58387 -2.67879 -0.94916 1.40459 2.85351 -1.39501 0.49069 -1.04303 0.99164 2.87733 -1.21661 0.50588 -1.30443 0.38292 1.13227 -0.67631 0.93839 -0.73344 -1.20339 2.49486 0.54856 0.05773 1.78233 -1.83760 -0.11300 -0.48228 -2.27517 1.40187 -0.39102 -0.29735 1.63437 2.20441 0.41012 0.37064 -1.42365 -0.62334 1.63568 -2.12470 1.22551 -2.79865 -0.27585 0.62934 -3.10686 -1.01674 -0.53856 1.24083 -1.48486 0.31501 0.17213 1.97200 0.59159 -1.08954 -1.52400 0.12973 2.55241 -2.07705 0.21670 1.87042 1.08824 -0.53176 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00005 0.00004 -0.00002 0.00010 -0.00001 0.00006 0.00003 -0.00005 -0.00008 -0.00002 0.00004 -0.00001 0.00003 -0.00006 -0.00004 0.00002 0.00013 -0.00007 -0.00001 -0.00000 0.00003 0.00012 0.00001 -0.00018 -0.00001 0.00012 0.00002 -0.00001 0.00003 -0.00029 0.00006 -0.00029 -0.00002 -0.00009 0.00006 -0.00006 -0.00001 -0.00003 -0.00018 -0.00010 -0.00016 -0.00023 -0.00012 -0.00010 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00010 0.00009 0.00008 -0.00000 0.00002 0.00001 -0.00000 -0.00010 -0.00002 -0.00012 -0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00003 0.00010 0.00001 0.00002 0.00006 0.00007 0.00002 0.00006 0.00007 -0.00010 0.00006 -0.00012 -0.00002 0.00014 -0.00004 -0.00001 -0.00004 -0.00010 0.00001 0.00006 0.00003 0.00008 0.00007 -0.00007 -0.00008 0.00006 -0.00003 0.00014 -0.00012 0.00005 -0.00005 -0.00007 -0.00004 -0.00007 0.00001 0.00007 0.00007 0.00009 0.00002 0.00004 0.00010 0.00012 0.00008 0.00011 0.00013 0.00008 -0.00013 -0.00016 -0.00012 -0.00006 0.00000 0.00002 -0.00000 0.00009 0.00007 -0.00003 0.00005 -0.00001 0.00012 0.00001 0.00014 0.00001 0.00014 -0.00016 -0.00018 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00004 -0.00009 0.00009 0.00001 -0.00017 -0.00005 -0.00000 0.00004 -0.00027 0.00000 0.00000 -0.00001 -0.00015 -0.00000 0.00024 -0.00003 -0.00001 -0.00009 -0.00000 0.00008 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00000 0.00002 0.00005 0.00004 -0.00004 0.00006 0.00013 0.00005 0.00004 -0.00002 0.00010 -0.00001 0.00006 0.00003 -0.00005 -0.00008 -0.00002 0.00004 -0.00001 0.00003 -0.00006 -0.00004 0.00002 0.00013 -0.00007 -0.00001 -0.00000 0.00003 0.00012 0.00001 -0.00018 -0.00001 0.00012 0.00002 -0.00001 0.00003 -0.00029 0.00006 -0.00029 -0.00002 -0.00009 0.00006 -0.00006 -0.00001 -0.00003 -0.00018 -0.00010 -0.00016 -0.00023 -0.00012 -0.00010 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00010 0.00009 0.00008 -0.00000 0.00002 0.00001 -0.00000 -0.00010 -0.00002 -0.00012 -0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00003 0.00010 0.00001 0.00002 0.00006 0.00007 0.00002 0.00006 0.00007 -0.00010 0.00006 -0.00012 -0.00002 0.00014 -0.00004 -0.00001 -0.00004 -0.00010 0.00001 0.00006 0.00003 0.00008 0.00007 -0.00007 -0.00008 0.00006 -0.00003 0.00014 -0.00012 0.00005 -0.00005 -0.00007 -0.00004 -0.00007 0.00001 0.00007 0.00007 0.00009 0.00002 0.00004 0.00010 0.00012 0.00008 0.00011 0.00013 0.00008 -0.00013 -0.00016 -0.00012 -0.00006 0.00000 0.00002 -0.00000 0.00009 0.00007 -0.00003 0.00005 -0.00001 0.00012 0.00001 0.00014 0.00001 0.00014 -0.00016 -0.00018 2.74757 2.70420 2.68717 2.68724 3.55404 3.54890 3.69296 3.71745 1.84903 3.26020 3.42907 1.83468 1.85084 3.56563 1.84943 3.50427 1.85295 3.40130 1.84767 3.49942 1.85897 1.85242 3.29589 3.49832 3.50427 1.83468 1.85227 3.53530 1.83411 1.82315 1.86855 1.82290 1.86922 3.43644 1.84996 1.83393 1.84443 1.86271 1.97372 1.89457 1.97235 1.91098 2.23754 2.25573 1.66121 1.97923 2.03002 1.99820 2.16052 1.81575 2.83841 2.86404 2.85197 1.84672 1.79464 1.84166 1.84011 1.83667 1.64201 2.86907 1.75846 1.78478 1.64299 2.82144 1.65137 1.78813 1.70085 1.66020 1.79895 1.64855 2.82649 1.72771 2.15182 1.61734 2.23345 1.74224 1.85520 2.12124 1.77278 1.47984 1.86623 2.26347 1.88839 1.59623 1.66665 1.80491 2.84730 3.05066 2.95945 3.14809 3.02294 2.89467 3.02852 2.96088 2.94037 3.23782 3.21730 3.09814 2.99250 3.19718 3.13215 3.27092 3.28951 -2.87641 0.92320 -0.86181 2.93781 1.24047 -1.24310 -1.12128 -3.11397 1.04588 1.08092 3.06158 -1.06112 1.10577 -1.14071 -0.98879 3.04792 -3.10286 0.93385 -0.25808 2.38791 0.26566 -2.37237 -0.17913 0.21430 -0.38405 1.34563 -2.58380 -2.67877 -0.94910 1.40466 2.85341 -1.39495 0.49056 -1.04305 0.99177 2.87729 -1.21662 0.50584 -1.30453 0.38292 1.13233 -0.67628 0.93847 -0.73338 -1.20346 2.49478 0.54862 0.05770 1.78248 -1.83772 -0.11295 -0.48233 -2.27525 1.40183 -0.39109 -0.29735 1.63444 2.20448 0.41021 0.37066 -1.42361 -0.62324 1.63580 -2.12462 1.22562 -2.79852 -0.27576 0.62920 -3.10702 -1.01686 -0.53861 1.24083 -1.48484 0.31501 0.17222 1.97207 0.59156 -1.08949 -1.52400 0.12985 2.55242 -2.07691 0.21670 1.87056 1.08808 -0.53193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000291 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.382461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 14 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 7 17 30 21 6 24 25 18 16 28 20 22 11 13 14 18 13 15 27 22 16 17 19 20 21 23 24 26 27 29 29 30 1.454 1.431 1.422 1.4221 1.8807 1.878 1.9543 1.9671 0.9785 1.7253 1.8146 0.9709 0.9794 1.887 0.9787 1.8544 0.9805 1.8 0.9777 1.8517 0.9837 0.9803 1.7442 1.8512 1.8543 0.9709 0.9802 1.8708 0.9706 0.9648 0.9888 0.9646 0.9892 1.8184 0.979 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 1 1 6 2 16 20 11 11 13 13 13 15 10 8 8 15 2 7 7 11 9 9 19 4 9 9 9 14 14 23 6 6 6 26 26 27 8 8 29 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 30 3 4 5 4 5 5 7 17 17 30 21 6 24 24 18 28 22 13 14 14 15 27 27 22 15 17 17 16 11 19 19 19 21 21 20 14 23 24 23 24 24 26 27 29 27 29 29 29 30 30 28 105.6768 106.7258 113.0871 108.5515 113.0074 109.49 128.2011 129.242 95.1824 113.4026 116.3128 114.4882 123.7879 104.0319 162.6289 164.098 163.406 105.8079 102.8225 105.517 105.4327 105.2298 94.0728 164.3827 100.7503 102.2615 94.1305 161.6567 94.6127 102.4506 97.4546 95.1274 103.0731 94.453 161.9469 98.9888 123.2935 92.669 127.9662 99.8157 106.2993 121.5386 101.5729 84.7867 106.92 129.6867 108.2075 91.4579 95.4852 103.4126 163.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 5 10 10 12 18 5 12 25 5 10 10 12 18 5 12 6 11 13 15 19 24 27 29 6 11 13 15 19 24 27 25 18 12 16 20 22 25 28 25 18 12 16 20 22 25 10 5 1 4 1 7 1 1 10 5 1 4 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5804 180.3685 173.2183 165.8533 173.5265 169.6429 168.4745 185.5138 184.3395 177.5208 171.4634 183.1943 179.4719 187.4165 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 D83 D84 D85 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 17 1 7 1 1 1 1 1 6 6 6 1 1 1 24 24 24 2 2 28 28 16 16 22 22 20 20 20 11 11 14 14 13 13 14 14 11 13 13 13 27 27 13 13 13 15 15 15 10 10 10 8 15 7 7 11 11 9 19 6 6 26 26 27 27 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 18 18 18 18 20 20 25 25 25 25 25 25 28 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 7 7 17 17 30 21 22 22 22 22 22 22 25 25 25 25 25 25 18 18 16 16 28 28 20 20 22 22 22 12 12 12 12 18 18 18 18 14 14 16 16 16 16 25 25 25 25 25 25 22 22 22 17 17 20 20 20 20 21 21 28 28 28 28 28 28 30 7 17 7 17 7 17 30 30 30 21 21 21 6 24 6 24 6 24 18 18 16 16 28 20 9 14 23 9 14 23 26 27 29 26 27 29 11 19 15 17 29 30 19 21 14 23 24 15 27 15 27 7 19 7 19 22 22 8 17 8 17 6 26 29 6 26 29 9 23 24 2 2 9 21 9 21 4 4 8 30 8 30 8 30 3 -164.8053 52.8974 -49.3767 168.3259 71.0747 -71.2226 -64.2502 -178.4224 59.9198 61.9324 175.4144 -60.7986 63.3558 -65.352 -56.6527 174.6396 -177.7803 53.5119 -14.7838 136.8185 15.2185 -135.9283 -10.2695 12.2781 -22.0054 77.0952 -148.045 -153.4834 -54.3828 80.477 163.4941 -79.928 28.1143 -59.7613 56.8166 164.8589 -69.7065 28.9848 -74.7384 21.9396 64.8742 -38.7498 53.7657 -42.0232 -68.9491 142.9448 31.43 3.3077 102.1203 -105.2868 -6.4742 -27.6329 -130.3579 80.3211 -22.4039 -17.037 93.6426 126.3034 23.4982 21.2361 -81.5691 -35.7149 93.7177 -121.7361 70.2163 -160.3511 -15.8049 36.0582 -178.0099 -58.2552 -30.857 71.0941 -85.0763 18.0486 9.8626 112.9874 33.8956 -62.4261 -87.3185 7.4331 146.2422 -119.0061 12.4158 107.1674 62.3514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342114565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.453953 0.000000 1.430994 2.299158 0.000000 1.421967 2.307807 2.316144 0.000000 1.422052 2.399531 2.379221 2.322401 0.000000 2.033007 2.694981 2.633588 3.205422 0.978459 0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 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1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 0 0 0 0 0 0 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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0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 4.099147 2.919406 6.102323 1.526273 4.395210 3.834790 5.977721 5.303007 3.893266 5.841077 5.886206 4.961005 3.002844 2.173440 0.970566 0.000000 3.665264 4.009443 4.972290 3.825405 2.710075 3.100705 3.840084 5.880319 1.854376 2.805258 3.020146 4.445715 3.725303 1.851233 4.810785 5.753957 5.132549 3.836059 3.336146 2.806244 3.046824 0.000000 4.306775 4.839827 5.510964 4.434456 3.178069 3.499917 4.799728 6.543440 2.516667 3.537755 3.894416 5.014909 4.365106 2.560342 5.478444 6.506380 5.938777 4.791483 4.253851 3.481821 3.724722 0.964771 0.000000 2.779896 3.310249 4.024978 3.118255 1.725317 2.180075 3.577772 5.140640 2.141772 3.085272 3.203112 4.149779 3.577892 2.242520 4.381642 5.124186 4.491059 3.821936 3.401167 2.939172 2.855803 0.988794 1.563319 0.000000 3.684473 3.945438 3.932006 4.977483 2.787502 1.814610 5.044126 3.199811 5.505359 4.340630 4.730233 2.718136 3.122147 4.079745 2.885658 3.669995 3.711789 5.675202 5.827126 6.129112 5.793617 4.195188 4.446411 3.503547 0.000000 4.455066 4.837388 4.709853 5.661666 3.374300 2.460594 5.848237 4.101809 5.937014 4.767681 5.297399 3.245081 3.634026 4.423428 3.616748 4.579375 4.661282 6.405484 6.494920 6.654385 6.379817 4.422244 4.475663 3.836751 0.964630 0.000000 3.920155 3.840027 4.364392 5.205903 3.121717 2.234149 4.634334 3.010137 5.388221 3.629446 4.074340 1.744154 2.216139 3.545147 2.060547 3.247068 3.357386 5.189724 5.457190 6.011473 5.787060 4.087697 4.454731 3.540301 0.989157 1.569821 0.000000 3.603978 3.701565 2.896746 4.954065 3.723207 3.081861 5.357710 1.886995 6.782404 6.045476 6.034556 4.157590 4.721928 5.985191 3.598670 2.841613 3.042964 6.258975 6.563625 7.063224 6.433180 6.099653 6.561970 5.207430 2.777637 3.523039 3.183571 0.000000 3.508403 3.703268 3.115952 4.902163 3.258793 2.449466 5.236296 2.147817 6.347390 5.466996 5.590053 3.561528 4.124476 5.342327 3.203145 2.991827 3.164110 6.068023 6.323947 6.751229 6.204335 5.444071 5.834530 4.588399 1.818441 2.545106 2.325771 0.978961 0.000000 2.844024 3.123344 1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1011.94109416902 -1012.13608567145 -0.194991502436 -1012.59726118342 -0.461175511964 -1012.59733573847 -0.000074555052 -1012.59843372562 -0.001097987150 -1012.59844385694 -0.000010131320 -1012.59844616220 -0.000002305258 -1012.59844641051 -0.000000248318 -1012.59844641090 -0.000000000385 -1012.59844641202 -0.000000001117 -1012.59844641202 -0.000000000010 -1012.59844641 11 1.009326845754e+03 -4.583910742439e+03 1.478515325211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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) PT2175.700S Tue Aug 1 18:01:21 2023 -24.64314 -24.64078 -24.63884 -19.12710 -19.12556 -19.11805 -19.11672 -19.11671 -19.11623 -19.11111 -19.11036 -19.10347 -6.84999 -1.19331 -1.15121 -1.14879 -1.02258 -1.01928 -1.01041 -1.00861 -1.00528 -1.00086 -0.99516 -0.98847 -0.98689 -0.57346 -0.54225 -0.54012 -0.53304 -0.52721 -0.52372 -0.52073 -0.52004 -0.51578 -0.51091 -0.49253 -0.49128 -0.43957 -0.42847 -0.42475 -0.42148 -0.41000 -0.40791 -0.40214 -0.39517 -0.39468 -0.38895 -0.38387 -0.37741 -0.37155 -0.36569 -0.34835 -0.32698 -0.32481 -0.31931 -0.31773 -0.31678 -0.31503 -0.31354 -0.31107 -0.31035 -0.00109 0.02502 0.02837 0.03261 0.06802 0.07540 0.07789 0.08299 0.08703 0.11866 0.11985 0.12588 0.12727 0.12986 0.13629 0.14316 0.14619 0.16051 0.16327 0.17022 0.17433 0.17561 0.17797 0.18960 0.19278 0.19737 0.21035 0.21083 0.21673 0.22071 0.22387 0.22786 0.23374 0.23647 0.24336 0.25179 0.25600 0.25990 0.26027 0.26794 0.26873 0.27223 0.27852 0.27932 0.28406 0.28692 0.28818 0.29248 0.29698 0.30049 0.30720 0.31203 0.31487 0.32566 0.33389 0.35284 0.36769 0.37487 0.38445 0.40244 0.42711 0.43303 0.44395 0.46693 0.47114 0.48190 0.49010 0.49827 0.51195 0.51417 0.52133 0.52816 0.53247 0.53683 0.55202 0.55791 0.56264 0.56885 0.57653 0.58707 0.59702 0.60556 0.61305 0.62087 0.63669 0.64081 0.65411 0.66580 0.66947 0.67827 0.68273 0.69780 0.71681 0.78694 0.94948 0.95558 0.96870 0.97110 0.98114 0.99478 0.99738 1.00564 1.01413 1.03361 1.03688 1.04608 1.04846 1.05527 1.05930 1.06422 1.07108 1.08231 1.09002 1.09642 1.09873 1.10113 1.10691 1.12860 1.13187 1.14170 1.17532 1.18123 1.21216 1.26651 1.26984 1.27939 1.29133 1.29851 1.30257 1.31416 1.32729 1.33326 1.34098 1.35250 1.36254 1.36578 1.37036 1.37593 1.37887 1.38894 1.39562 1.39718 1.41021 1.41812 1.42435 1.43210 1.44120 1.44683 1.45345 1.46406 1.47890 1.48550 1.50141 1.50594 1.51737 1.52712 1.53229 1.54933 1.56363 1.57673 1.59318 1.59830 1.62915 1.65036 1.66221 1.66264 1.70111 1.70399 1.73017 1.75093 1.76023 1.77119 1.78049 1.79109 1.79738 1.82817 1.84318 1.87031 2.00452 2.05247 2.05814 2.07400 2.14294 2.15905 2.19033 2.20733 2.21902 2.23939 2.24626 2.28300 2.30205 2.30842 2.32711 2.34928 2.36051 2.37601 2.39088 2.41641 2.43092 2.47499 2.47883 2.54776 2.55792 2.64629 2.65406 2.66985 2.69466 2.71118 2.72196 2.72425 2.75101 2.76301 2.77495 2.77697 2.79361 2.82834 2.84216 2.90137 3.06663 3.08037 3.09825 3.10667 3.11376 3.11998 3.12250 3.13342 3.13746 3.14403 3.14513 3.15308 3.15669 3.17367 3.17955 3.18197 3.20395 3.21734 3.23000 3.31123 3.32034 3.34043 3.34683 3.35431 3.36634 3.38747 3.40106 3.55522 3.67191 3.68649 3.71795 3.72801 3.74002 3.75182 3.76801 3.77912 3.79746 3.81110 3.83558 3.83740 3.85923 3.86078 3.87548 3.89633 3.91500 3.92282 3.93094 3.93172 3.93910 3.94729 3.95090 3.95593 3.96733 3.97580 4.09724 4.20820 4.23062 4.36996 4.65266 4.67237 5.03272 5.03446 5.04038 5.04293 5.05144 5.05607 5.05893 5.06577 5.12078 5.32473 5.36861 5.38949 5.41904 5.43473 5.45850 5.46332 5.48351 5.52640 5.62869 5.66943 5.67664 5.68279 5.70145 5.70576 5.71286 5.73126 5.76741 6.33922 6.34535 6.40125 6.41715 6.45436 6.46721 6.57102 6.67216 6.68163 14.56362 49.89639 49.91116 49.91544 49.92731 49.93077 49.93581 49.95099 49.96073 49.98511 66.84649 66.85516 66.86995 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 1.020579 -0.517689 -0.460412 -0.463476 -0.904902 0.470620 0.318771 0.352777 0.369019 -0.767354 0.374916 -0.814636 0.423690 0.368170 0.386426 -0.694898 0.312888 -0.708836 0.356660 -0.689171 0.310796 -0.761257 0.342790 0.414017 -0.789883 0.348795 0.409814 -0.688526 0.372204 0.308109 -1.00000 -3.68556897e-02 2.83103184e-01 3.30680578e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0937 0.7196 8.4051 8.4363 -127.5675 -123.0234 -82.7694 -1.6996 0.5389 12.0852 -16.4474 -11.9033 28.3507 -1.6996 0.5389 12.0852 1.5656 -53.3549 88.1747 0.1364 11.2600 54.0280 1.7363 7.1278 12.7538 -4.1066 -2856.8445 -1759.1293 -712.1934 -17.1339 9.9282 -1.6911 37.4973 13.9135 110.3542 -688.4903 -493.5641 -348.5857 69.9154 -9.0403 -10.5030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5984464 3.712E-9 1.12E-5 6.8979971,-6.4045553,-0.4934418,-10.0747862,13.6625814,-9.2716911 C01 [X(B1F3H17O9)] -2.6630824 0.8434706 -1.7924899 -0.000000411 0.000019105 -0.000019085 -0.000004497 0.000002562 -0.000004315 0.000000879 -0.000005291 -0.000000830 -0.000005267 -0.000007767 0.000013558 0.000010157 0.000006201 0.000016370 0.000003438 -0.000001715 -0.000007005 0.000003893 0.000000779 0.000001796 -0.000016933 -0.000019783 -0.000026957 0.000007264 0.000004569 -0.000003369 -0.000001611 -0.000009199 -0.000005626 -0.000003264 0.000018934 -0.000013167 -0.000021518 -0.000012912 0.000003129 0.000010701 -0.000002730 -0.000002265 0.000001804 -0.000000529 -0.000000017 0.000008480 0.000015224 0.000001895 0.000003288 0.000019897 0.000019145 0.000003395 -0.000010539 0.000005354 -0.000006499 -0.000013185 0.000008550 0.000006102 0.000012166 -0.000008274 -0.000005314 -0.000000906 0.000005512 -0.000004797 0.000002009 0.000001254 0.000021706 0.000012844 -0.000008704 -0.000002539 -0.000007990 0.000001107 -0.000016944 -0.000018214 0.000000518 -0.000010235 0.000023589 0.000001667 -0.000011143 -0.000007746 -0.000006680 0.000015229 -0.000017499 0.000003950 0.000015893 0.000010866 0.000032224 0.000014603 -0.000004969 0.000001768 -0.000015860 -0.000007771 -0.000011502 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:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.0829,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; Gaussian 16 GINC-BELVIS23 LAMSABHI Optimization acidity/ CONF32 water 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:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.083,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; Optimization acidity/ CONF32 water 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/water/CONF32/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 R36 1 1 1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 14 15 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 7 17 30 21 6 24 25 18 16 28 20 22 11 13 14 18 13 15 27 22 16 17 19 20 21 23 24 26 27 29 29 30 1.454 1.431 1.422 1.4221 1.8807 1.878 1.9543 1.9671 0.9785 1.7253 1.8146 0.9709 0.9794 1.887 0.9787 1.8544 0.9805 1.8 0.9777 1.8517 0.9837 0.9803 1.7442 1.8512 1.8543 0.9709 0.9802 1.8708 0.9706 0.9648 0.9888 0.9646 0.9892 1.8184 0.979 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 1 1 1 6 2 16 20 11 11 13 13 13 15 10 8 8 15 2 7 7 11 9 9 19 4 9 9 9 14 14 23 6 6 6 26 26 27 8 8 29 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 30 3 4 5 4 5 5 7 17 17 30 21 6 24 24 18 28 22 13 14 14 15 27 27 22 15 17 17 16 11 19 19 19 21 21 20 14 23 24 23 24 24 26 27 29 27 29 29 29 30 30 28 105.6768 106.7258 113.0871 108.5515 113.0074 109.49 128.2011 129.242 95.1824 113.4026 116.3128 114.4882 123.7879 104.0319 162.6289 164.098 163.406 105.8079 102.8225 105.517 105.4327 105.2298 94.0728 164.3827 100.7503 102.2615 94.1305 161.6567 94.6127 102.4506 97.4546 95.1274 103.0731 94.453 161.9469 98.9888 123.2935 92.669 127.9662 99.8157 106.2993 121.5386 101.5729 84.7867 106.92 129.6867 108.2075 91.4579 95.4852 103.4126 163.1388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 5 10 10 12 18 5 12 25 5 10 10 12 18 5 12 25 6 11 13 15 19 24 27 29 6 11 13 15 19 24 27 29 25 18 12 16 20 22 25 28 25 18 12 16 20 22 25 28 10 5 1 4 1 7 1 1 10 5 1 4 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5804 180.3685 173.2183 165.8533 173.5265 169.6429 168.4745 185.5138 184.3395 177.5208 171.4634 183.1943 179.4719 187.4165 188.4806 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 D83 D84 D85 D86 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 17 1 7 1 1 1 1 1 6 6 6 1 1 1 24 24 24 2 2 28 28 16 16 22 22 20 20 20 11 11 14 14 13 13 14 14 11 13 13 13 27 27 13 13 13 15 15 15 10 10 10 8 15 7 7 11 11 9 19 6 6 26 26 27 27 8 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 18 18 18 18 20 20 25 25 25 25 25 25 28 28 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 7 7 17 17 30 21 22 22 22 22 22 22 25 25 25 25 25 25 18 18 16 16 28 28 20 20 22 22 22 12 12 12 12 18 18 18 18 14 14 16 16 16 16 25 25 25 25 25 25 22 22 22 17 17 20 20 20 20 21 21 28 28 28 28 28 28 30 30 7 17 7 17 7 17 30 30 30 21 21 21 6 24 6 24 6 24 18 18 16 16 28 20 9 14 23 9 14 23 26 27 29 26 27 29 11 19 15 17 29 30 19 21 14 23 24 15 27 15 27 7 19 7 19 22 22 8 17 8 17 6 26 29 6 26 29 9 23 24 2 2 9 21 9 21 4 4 8 30 8 30 8 30 3 3 -164.8053 52.8974 -49.3767 168.3259 71.0747 -71.2226 -64.2502 -178.4224 59.9198 61.9324 175.4144 -60.7986 63.3558 -65.352 -56.6527 174.6396 -177.7803 53.5119 -14.7838 136.8185 15.2185 -135.9283 -10.2695 12.2781 -22.0054 77.0952 -148.045 -153.4834 -54.3828 80.477 163.4941 -79.928 28.1143 -59.7613 56.8166 164.8589 -69.7065 28.9848 -74.7384 21.9396 64.8742 -38.7498 53.7657 -42.0232 -68.9491 142.9448 31.43 3.3077 102.1203 -105.2868 -6.4742 -27.6329 -130.3579 80.3211 -22.4039 -17.037 93.6426 126.3034 23.4982 21.2361 -81.5691 -35.7149 93.7177 -121.7361 70.2163 -160.3511 -15.8049 36.0582 -178.0099 -58.2552 -30.857 71.0941 -85.0763 18.0486 9.8626 112.9874 33.8956 -62.4261 -87.3185 7.4331 146.2422 -119.0061 12.4158 107.1674 62.3514 -30.4674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00025 0.00028 0.00031 0.00033 0.00036 0.00043 0.00069 0.00100 0.00175 0.00189 0.00202 0.00230 0.00240 0.00288 0.00310 0.00359 0.00388 0.00440 0.00522 0.00553 0.00588 0.00598 0.00705 0.00731 0.00778 0.00837 0.00844 0.00967 0.00988 0.01029 0.01055 0.01091 0.01125 0.01154 0.01205 0.01251 0.01307 0.01334 0.01382 0.01415 0.01479 0.01483 0.01549 0.01588 0.01648 0.01659 0.01934 0.01968 0.02869 0.04000 0.04354 0.04487 0.04531 0.04912 0.05162 0.05353 0.05432 0.05559 0.05969 0.06517 0.07314 0.07791 0.15691 0.20354 0.21762 0.33139 0.35271 0.36414 0.37959 0.40661 0.42125 0.42377 0.43635 0.44278 0.44605 0.45099 0.45743 0.46163 0.46424 0.49163 0.49464 0.52799 0.52825 Angle between quadratic step and forces= 66.36 degrees. 1 2 3 0.00101277 0.00000134 0.00000000 0.00000219 0.00000050 0.00000050 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 R36 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 A64 A65 A66 A67 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 D83 D84 D85 D86 2.74757 2.70419 2.68713 2.68729 3.55404 3.54894 3.69305 3.71736 1.84902 3.26038 3.42912 1.83468 1.85079 3.56590 1.84943 3.50426 1.85296 3.40145 1.84767 3.49918 1.85900 1.85243 3.29597 3.49832 3.50420 1.83468 1.85229 3.53530 1.83410 1.82315 1.86855 1.82289 1.86924 3.43635 1.84997 1.83394 1.84441 1.86272 1.97374 1.89458 1.97235 1.91096 2.23753 2.25570 1.66125 1.97925 2.03004 1.99820 2.16051 1.81570 2.83841 2.86405 2.85197 1.84670 1.79459 1.84162 1.84015 1.83661 1.64188 2.86902 1.75842 1.78480 1.64289 2.82144 1.65130 1.78810 1.70090 1.66029 1.79897 1.64852 2.82651 1.72768 2.15188 1.61738 2.23343 1.74211 1.85527 2.12125 1.77278 1.47981 1.86611 2.26346 1.88858 1.59624 1.66653 1.80489 2.84731 3.05063 2.95974 3.14802 3.02323 2.89469 3.02861 2.96083 2.94043 3.23783 3.21733 3.09832 2.99260 3.19734 3.13237 3.27103 3.28961 -2.87639 0.92323 -0.86179 2.93784 1.24049 -1.24307 -1.12138 -3.11406 1.04580 1.08092 3.06156 -1.06114 1.10577 -1.14061 -0.98878 3.04804 -3.10285 0.93396 -0.25803 2.38793 0.26561 -2.37240 -0.17924 0.21429 -0.38407 1.34557 -2.58387 -2.67879 -0.94916 1.40459 2.85351 -1.39501 0.49069 -1.04303 0.99164 2.87733 -1.21661 0.50588 -1.30443 0.38292 1.13227 -0.67631 0.93839 -0.73344 -1.20339 2.49486 0.54856 0.05773 1.78233 -1.83760 -0.11300 -0.48228 -2.27517 1.40187 -0.39102 -0.29735 1.63437 2.20441 0.41012 0.37064 -1.42365 -0.62334 1.63568 -2.12470 1.22551 -2.79865 -0.27585 0.62934 -3.10686 -1.01674 -0.53856 1.24083 -1.48486 0.31501 0.17213 1.97200 0.59159 -1.08954 -1.52400 0.12973 2.55241 -2.07705 0.21670 1.87042 1.08824 -0.53176 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00007 0.00007 -0.00002 0.00049 0.00146 -0.00025 0.00136 0.00003 -0.00095 -0.00037 -0.00002 0.00019 -0.00301 0.00004 -0.00048 -0.00008 -0.00053 0.00002 0.00135 0.00000 -0.00000 -0.00093 -0.00083 -0.00011 -0.00005 -0.00003 0.00035 -0.00001 -0.00000 0.00008 0.00001 0.00006 0.00049 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00071 0.00180 -0.00254 -0.00036 -0.00017 0.00001 -0.00019 0.00025 -0.00029 0.00079 0.00071 -0.00032 -0.00000 -0.00004 -0.00010 0.00048 0.00103 0.00034 -0.00077 -0.00014 0.00075 -0.00221 0.00020 0.00000 -0.00028 -0.00078 -0.00001 0.00057 -0.00076 -0.00007 -0.00157 0.00003 0.00088 0.00110 -0.00001 0.00084 0.00013 0.00022 0.00017 0.00051 -0.00199 0.00108 0.00230 -0.00001 -0.00081 -0.00013 -0.00075 -0.00044 -0.00057 0.00003 -0.00047 0.00038 -0.00051 -0.00022 0.00002 0.00000 -0.00014 -0.00031 -0.00074 -0.00064 -0.00014 -0.00071 0.00019 -0.00073 0.00017 -0.00070 0.00020 0.00121 0.00119 0.00123 -0.00065 -0.00061 -0.00068 0.00016 -0.00005 0.00012 -0.00009 0.00020 -0.00001 0.00244 0.00273 -0.00114 -0.00093 0.00376 0.00105 0.00035 0.00032 0.00189 0.00051 0.00048 0.00205 -0.00045 0.00028 -0.00171 -0.00054 0.00019 -0.00180 -0.00180 -0.00205 0.00068 0.00125 -0.00027 -0.00049 0.00163 0.00123 -0.00206 -0.00141 -0.00094 -0.00073 0.00042 -0.00052 0.00062 -0.00025 -0.00022 -0.00052 -0.00050 0.00014 -0.00022 0.00035 0.00047 -0.00037 -0.00024 -0.00031 0.00075 -0.00042 -0.00002 0.00104 -0.00014 -0.00016 -0.00202 -0.00037 0.00070 0.00006 0.00049 0.00049 0.00068 0.00069 -0.00113 -0.00046 -0.00003 0.00246 -0.00164 0.00085 0.00031 0.00280 -0.00433 -0.00601 -0.00012 0.00007 0.00007 -0.00002 0.00049 0.00146 -0.00025 0.00136 0.00003 -0.00095 -0.00037 -0.00002 0.00019 -0.00301 0.00004 -0.00048 -0.00008 -0.00053 0.00002 0.00135 0.00000 -0.00000 -0.00093 -0.00083 -0.00011 -0.00005 -0.00003 0.00035 -0.00002 -0.00000 0.00008 0.00001 0.00006 0.00049 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00071 0.00180 -0.00254 -0.00036 -0.00017 0.00001 -0.00019 0.00025 -0.00029 0.00079 0.00071 -0.00032 -0.00000 -0.00004 -0.00010 0.00048 0.00103 0.00034 -0.00078 -0.00014 0.00075 -0.00221 0.00020 0.00000 -0.00028 -0.00078 -0.00001 0.00057 -0.00076 -0.00007 -0.00157 0.00003 0.00088 0.00110 -0.00001 0.00084 0.00012 0.00022 0.00017 0.00050 -0.00199 0.00108 0.00230 -0.00001 -0.00081 -0.00013 -0.00075 -0.00044 -0.00057 0.00003 -0.00046 0.00039 -0.00051 -0.00022 0.00002 0.00001 -0.00014 -0.00031 -0.00074 -0.00064 -0.00014 -0.00071 0.00019 -0.00073 0.00017 -0.00070 0.00020 0.00121 0.00119 0.00123 -0.00065 -0.00061 -0.00068 0.00016 -0.00005 0.00012 -0.00009 0.00020 -0.00001 0.00244 0.00273 -0.00114 -0.00093 0.00376 0.00105 0.00035 0.00032 0.00189 0.00051 0.00048 0.00205 -0.00045 0.00028 -0.00171 -0.00054 0.00019 -0.00180 -0.00180 -0.00205 0.00068 0.00125 -0.00027 -0.00049 0.00163 0.00123 -0.00206 -0.00141 -0.00094 -0.00073 0.00042 -0.00052 0.00062 -0.00025 -0.00022 -0.00052 -0.00050 0.00014 -0.00022 0.00035 0.00047 -0.00037 -0.00024 -0.00031 0.00075 -0.00042 -0.00002 0.00104 -0.00014 -0.00016 -0.00202 -0.00037 0.00070 0.00006 0.00049 0.00049 0.00068 0.00069 -0.00113 -0.00046 -0.00003 0.00246 -0.00164 0.00085 0.00031 0.00280 -0.00433 -0.00601 2.74746 2.70426 2.68719 2.68726 3.55454 3.55040 3.69280 3.71871 1.84905 3.25943 3.42875 1.83467 1.85099 3.56289 1.84947 3.50379 1.85288 3.40092 1.84769 3.50053 1.85901 1.85243 3.29505 3.49749 3.50409 1.83463 1.85226 3.53565 1.83409 1.82315 1.86863 1.82289 1.86930 3.43684 1.84996 1.83394 1.84446 1.86274 1.97375 1.89454 1.97231 1.91097 2.23824 2.25749 1.65871 1.97888 2.02987 1.99821 2.16032 1.81595 2.83812 2.86484 2.85268 1.84638 1.79459 1.84158 1.84005 1.83709 1.64291 2.86936 1.75765 1.78466 1.64363 2.81923 1.65150 1.78810 1.70062 1.65950 1.79896 1.64909 2.82575 1.72761 2.15031 1.61741 2.23431 1.74321 1.85526 2.12209 1.77291 1.48002 1.86627 2.26396 1.88659 1.59733 1.66883 1.80488 2.84650 3.05049 2.95899 3.14758 3.02266 2.89472 3.02814 2.96121 2.93992 3.23761 3.21735 3.09833 2.99247 3.19703 3.13163 3.27039 3.28947 -2.87711 0.92342 -0.86252 2.93801 1.23979 -1.24286 -1.12017 -3.11287 1.04703 1.08027 3.06095 -1.06182 1.10592 -1.14066 -0.98865 3.04795 -3.10266 0.93394 -0.25559 2.39066 0.26447 -2.37333 -0.17548 0.21534 -0.38371 1.34589 -2.58198 -2.67828 -0.94868 1.40664 2.85306 -1.39473 0.48898 -1.04357 0.99183 2.87553 -1.21841 0.50383 -1.30375 0.38417 1.13200 -0.67680 0.94002 -0.73221 -1.20545 2.49345 0.54762 0.05700 1.78275 -1.83812 -0.11237 -0.48253 -2.27540 1.40135 -0.39152 -0.29721 1.63415 2.20476 0.41059 0.37027 -1.42389 -0.62365 1.63643 -2.12512 1.22548 -2.79761 -0.27598 0.62918 -3.10888 -1.01711 -0.53785 1.24089 -1.48437 0.31550 0.17282 1.97269 0.59046 -1.09000 -1.52402 0.13219 2.55077 -2.07620 0.21700 1.87322 1.08391 -0.53776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003587 0.001013 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.850517e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1083.4943763301 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) -0.0342114565 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.453953 0.000000 1.430994 2.299158 0.000000 1.421967 2.307807 2.316144 0.000000 1.422052 2.399531 2.379221 2.322401 0.000000 2.033007 2.694981 2.633588 3.205422 0.978459 0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 4.099147 2.919406 6.102323 1.526273 4.395210 3.834790 5.977721 5.303007 3.893266 5.841077 5.886206 4.961005 3.002844 2.173440 0.970566 0.000000 3.665264 4.009443 4.972290 3.825405 2.710075 3.100705 3.840084 5.880319 1.854376 2.805258 3.020146 4.445715 3.725303 1.851233 4.810785 5.753957 5.132549 3.836059 3.336146 2.806244 3.046824 0.000000 4.306775 4.839827 5.510964 4.434456 3.178069 3.499917 4.799728 6.543440 2.516667 3.537755 3.894416 5.014909 4.365106 2.560342 5.478444 6.506380 5.938777 4.791483 4.253851 3.481821 3.724722 0.964771 0.000000 2.779896 3.310249 4.024978 3.118255 1.725317 2.180075 3.577772 5.140640 2.141772 3.085272 3.203112 4.149779 3.577892 2.242520 4.381642 5.124186 4.491059 3.821936 3.401167 2.939172 2.855803 0.988794 1.563319 0.000000 3.684473 3.945438 3.932006 4.977483 2.787502 1.814610 5.044126 3.199811 5.505359 4.340630 4.730233 2.718136 3.122147 4.079745 2.885658 3.669995 3.711789 5.675202 5.827126 6.129112 5.793617 4.195188 4.446411 3.503547 0.000000 4.455066 4.837388 4.709853 5.661666 3.374300 2.460594 5.848237 4.101809 5.937014 4.767681 5.297399 3.245081 3.634026 4.423428 3.616748 4.579375 4.661282 6.405484 6.494920 6.654385 6.379817 4.422244 4.475663 3.836751 0.964630 0.000000 3.920155 3.840027 4.364392 5.205903 3.121717 2.234149 4.634334 3.010137 5.388221 3.629446 4.074340 1.744154 2.216139 3.545147 2.060547 3.247068 3.357386 5.189724 5.457190 6.011473 5.787060 4.087697 4.454731 3.540301 0.989157 1.569821 0.000000 3.603978 3.701565 2.896746 4.954065 3.723207 3.081861 5.357710 1.886995 6.782404 6.045476 6.034556 4.157590 4.721928 5.985191 3.598670 2.841613 3.042964 6.258975 6.563625 7.063224 6.433180 6.099653 6.561970 5.207430 2.777637 3.523039 3.183571 0.000000 3.508403 3.703268 3.115952 4.902163 3.258793 2.449466 5.236296 2.147817 6.347390 5.466996 5.590053 3.561528 4.124476 5.342327 3.203145 2.991827 3.164110 6.068023 6.323947 6.751229 6.204335 5.444071 5.834530 4.588399 1.818441 2.545106 2.325771 0.978961 0.000000 2.844024 3.123344 1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 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= 1.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59844641206 -1012.59844641 1 1.009326839699e+03 -4.583910731528e+03 1.478515320355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. Keep R1 ints in memory in canonical form, NReq=2880094761. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 4.54D+01 1.07D+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= 2.25D+00 1.81D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.96D-02 1.63D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.40D-04 8.33D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.81D-07 5.25D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.01D-10 1.94D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.65D-13 4.27D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.85D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.743 0.683 119.407 0.227 0.817 118.754 112.701 0.631 111.482 0.264 1.522 111.260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17973.200S Tue Aug 1 18:20:10 2023 -24.64314 -24.64078 -24.63884 -19.12710 -19.12556 -19.11805 -19.11672 -19.11671 -19.11623 -19.11111 -19.11036 -19.10347 -6.84999 -1.19331 -1.15121 -1.14879 -1.02258 -1.01928 -1.01041 -1.00861 -1.00528 -1.00086 -0.99516 -0.98847 -0.98689 -0.57346 -0.54225 -0.54012 -0.53304 -0.52721 -0.52372 -0.52073 -0.52004 -0.51578 -0.51091 -0.49253 -0.49128 -0.43957 -0.42847 -0.42475 -0.42148 -0.41000 -0.40791 -0.40214 -0.39517 -0.39468 -0.38895 -0.38387 -0.37741 -0.37155 -0.36569 -0.34835 -0.32698 -0.32481 -0.31931 -0.31773 -0.31678 -0.31503 -0.31354 -0.31107 -0.31035 -0.00109 0.02502 0.02837 0.03261 0.06802 0.07540 0.07789 0.08299 0.08703 0.11866 0.11985 0.12588 0.12727 0.12986 0.13629 0.14316 0.14619 0.16051 0.16327 0.17022 0.17433 0.17561 0.17797 0.18960 0.19278 0.19737 0.21035 0.21083 0.21673 0.22071 0.22387 0.22786 0.23374 0.23647 0.24336 0.25179 0.25600 0.25990 0.26027 0.26794 0.26873 0.27223 0.27852 0.27932 0.28406 0.28692 0.28818 0.29248 0.29698 0.30049 0.30720 0.31203 0.31487 0.32566 0.33389 0.35284 0.36769 0.37487 0.38445 0.40244 0.42711 0.43303 0.44395 0.46693 0.47114 0.48190 0.49010 0.49827 0.51195 0.51417 0.52133 0.52816 0.53247 0.53683 0.55202 0.55791 0.56264 0.56885 0.57653 0.58707 0.59702 0.60556 0.61305 0.62087 0.63669 0.64081 0.65411 0.66580 0.66947 0.67827 0.68273 0.69780 0.71681 0.78694 0.94948 0.95558 0.96870 0.97110 0.98114 0.99478 0.99738 1.00564 1.01413 1.03361 1.03688 1.04608 1.04846 1.05527 1.05930 1.06422 1.07108 1.08231 1.09002 1.09642 1.09873 1.10113 1.10691 1.12860 1.13187 1.14170 1.17532 1.18123 1.21216 1.26651 1.26984 1.27939 1.29133 1.29851 1.30257 1.31416 1.32729 1.33326 1.34098 1.35250 1.36254 1.36578 1.37036 1.37593 1.37887 1.38894 1.39562 1.39718 1.41021 1.41812 1.42435 1.43210 1.44120 1.44683 1.45345 1.46406 1.47890 1.48550 1.50141 1.50594 1.51737 1.52712 1.53229 1.54933 1.56363 1.57673 1.59318 1.59830 1.62915 1.65036 1.66221 1.66264 1.70111 1.70399 1.73017 1.75093 1.76023 1.77119 1.78049 1.79109 1.79738 1.82817 1.84318 1.87031 2.00452 2.05247 2.05814 2.07400 2.14294 2.15905 2.19033 2.20733 2.21902 2.23939 2.24626 2.28300 2.30205 2.30842 2.32711 2.34928 2.36051 2.37601 2.39088 2.41641 2.43092 2.47499 2.47883 2.54776 2.55792 2.64629 2.65406 2.66985 2.69466 2.71118 2.72196 2.72425 2.75101 2.76301 2.77495 2.77697 2.79361 2.82834 2.84216 2.90137 3.06663 3.08037 3.09825 3.10667 3.11376 3.11998 3.12250 3.13342 3.13746 3.14403 3.14513 3.15308 3.15669 3.17367 3.17955 3.18197 3.20395 3.21734 3.23000 3.31123 3.32034 3.34043 3.34683 3.35431 3.36634 3.38747 3.40106 3.55522 3.67191 3.68649 3.71795 3.72801 3.74002 3.75182 3.76801 3.77912 3.79746 3.81110 3.83558 3.83740 3.85923 3.86078 3.87548 3.89633 3.91500 3.92282 3.93094 3.93172 3.93910 3.94729 3.95090 3.95593 3.96733 3.97580 4.09724 4.20820 4.23062 4.36996 4.65266 4.67237 5.03272 5.03446 5.04038 5.04293 5.05144 5.05607 5.05893 5.06577 5.12078 5.32473 5.36861 5.38949 5.41904 5.43473 5.45850 5.46332 5.48351 5.52640 5.62869 5.66943 5.67664 5.68279 5.70145 5.70576 5.71286 5.73126 5.76741 6.33922 6.34535 6.40125 6.41715 6.45436 6.46721 6.57102 6.67216 6.68163 14.56362 49.89639 49.91116 49.91544 49.92731 49.93077 49.93581 49.95099 49.96073 49.98511 66.84649 66.85516 66.86995 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 1.020579 -0.517690 -0.460412 -0.463476 -0.904901 0.470620 0.318771 0.352777 0.369019 -0.767354 0.374916 -0.814636 0.423690 0.368170 0.386426 -0.694898 0.312887 -0.708836 0.356660 -0.689171 0.310796 -0.761257 0.342790 0.414017 -0.789883 0.348795 0.409814 -0.688526 0.372204 0.308109 -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 1.020579 -0.517690 -0.460412 -0.463476 -0.434282 -0.024268 -0.004520 -0.029234 -0.033404 -0.009356 -0.004450 -0.031274 -0.008213 -1.00000 -3.68557509e-02 2.83103326e-01 3.30680596e+00 1.20743145e+02 6.83497208e-01 1.19406863e+02 2.27121826e-01 8.17272821e-01 1.18753818e+02 -7.5484 0.0004 0.0006 0.0009 12.6318 17.5378 33.6000 43.3107 50.1475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5845 43.2257 50.0652 55.3809 61.2067 65.7000 70.5725 80.2368 95.8271 108.7773 137.0981 144.7212 156.1792 158.3650 176.2406 180.7082 184.8012 194.9334 199.6034 202.8557 204.8204 208.6783 233.9835 243.4894 258.1653 282.0938 342.3026 367.0180 394.0564 396.7805 411.1276 420.7593 464.2561 469.6416 472.5834 483.5981 495.4866 508.9820 516.0381 522.6905 546.7637 557.2940 602.5970 617.4939 642.0142 649.4123 657.4380 718.0228 730.4833 742.3484 753.0700 770.2757 792.3165 835.3957 865.0106 882.8711 933.0639 1074.8301 1207.5273 1602.6980 1605.0644 1643.6266 1652.5580 1653.5482 1655.0728 1659.7140 1666.2935 3282.4225 3310.0372 3409.9837 3472.6229 3481.5619 3503.8320 3510.2021 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.0829,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.083,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF32 water 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 1083.4943763301 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) -0.0342114565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.453953 0.000000 1.430994 2.299158 0.000000 1.421967 2.307807 2.316144 0.000000 1.422052 2.399531 2.379221 2.322401 0.000000 2.033007 2.694981 2.633588 3.205422 0.978459 0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 4.099147 2.919406 6.102323 1.526273 4.395210 3.834790 5.977721 5.303007 3.893266 5.841077 5.886206 4.961005 3.002844 2.173440 0.970566 0.000000 3.665264 4.009443 4.972290 3.825405 2.710075 3.100705 3.840084 5.880319 1.854376 2.805258 3.020146 4.445715 3.725303 1.851233 4.810785 5.753957 5.132549 3.836059 3.336146 2.806244 3.046824 0.000000 4.306775 4.839827 5.510964 4.434456 3.178069 3.499917 4.799728 6.543440 2.516667 3.537755 3.894416 5.014909 4.365106 2.560342 5.478444 6.506380 5.938777 4.791483 4.253851 3.481821 3.724722 0.964771 0.000000 2.779896 3.310249 4.024978 3.118255 1.725317 2.180075 3.577772 5.140640 2.141772 3.085272 3.203112 4.149779 3.577892 2.242520 4.381642 5.124186 4.491059 3.821936 3.401167 2.939172 2.855803 0.988794 1.563319 0.000000 3.684473 3.945438 3.932006 4.977483 2.787502 1.814610 5.044126 3.199811 5.505359 4.340630 4.730233 2.718136 3.122147 4.079745 2.885658 3.669995 3.711789 5.675202 5.827126 6.129112 5.793617 4.195188 4.446411 3.503547 0.000000 4.455066 4.837388 4.709853 5.661666 3.374300 2.460594 5.848237 4.101809 5.937014 4.767681 5.297399 3.245081 3.634026 4.423428 3.616748 4.579375 4.661282 6.405484 6.494920 6.654385 6.379817 4.422244 4.475663 3.836751 0.964630 0.000000 3.920155 3.840027 4.364392 5.205903 3.121717 2.234149 4.634334 3.010137 5.388221 3.629446 4.074340 1.744154 2.216139 3.545147 2.060547 3.247068 3.357386 5.189724 5.457190 6.011473 5.787060 4.087697 4.454731 3.540301 0.989157 1.569821 0.000000 3.603978 3.701565 2.896746 4.954065 3.723207 3.081861 5.357710 1.886995 6.782404 6.045476 6.034556 4.157590 4.721928 5.985191 3.598670 2.841613 3.042964 6.258975 6.563625 7.063224 6.433180 6.099653 6.561970 5.207430 2.777637 3.523039 3.183571 0.000000 3.508403 3.703268 3.115952 4.902163 3.258793 2.449466 5.236296 2.147817 6.347390 5.466996 5.590053 3.561528 4.124476 5.342327 3.203145 2.991827 3.164110 6.068023 6.323947 6.751229 6.204335 5.444071 5.834530 4.588399 1.818441 2.545106 2.325771 0.978961 0.000000 2.844024 3.123344 1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 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= 1.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59844641205 -1012.59844641 1 1.009326848289e+03 -4.583910732699e+03 1.478515312936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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. PT283.100S Tue Aug 1 18:20:29 2023 -24.64314 -24.64078 -24.63884 -19.12710 -19.12556 -19.11805 -19.11672 -19.11671 -19.11623 -19.11111 -19.11036 -19.10347 -6.84999 -1.19331 -1.15121 -1.14879 -1.02258 -1.01928 -1.01041 -1.00861 -1.00528 -1.00086 -0.99516 -0.98847 -0.98689 -0.57346 -0.54225 -0.54012 -0.53304 -0.52721 -0.52372 -0.52073 -0.52004 -0.51578 -0.51091 -0.49253 -0.49128 -0.43957 -0.42847 -0.42475 -0.42148 -0.41000 -0.40791 -0.40214 -0.39517 -0.39468 -0.38895 -0.38387 -0.37741 -0.37155 -0.36569 -0.34835 -0.32698 -0.32481 -0.31931 -0.31773 -0.31678 -0.31503 -0.31354 -0.31107 -0.31035 -0.00109 0.02502 0.02837 0.03261 0.06802 0.07540 0.07789 0.08299 0.08703 0.11866 0.11985 0.12588 0.12727 0.12986 0.13629 0.14316 0.14619 0.16051 0.16327 0.17022 0.17433 0.17561 0.17797 0.18960 0.19278 0.19737 0.21035 0.21083 0.21673 0.22071 0.22387 0.22786 0.23374 0.23647 0.24336 0.25179 0.25600 0.25990 0.26027 0.26794 0.26873 0.27223 0.27852 0.27932 0.28406 0.28692 0.28818 0.29248 0.29698 0.30049 0.30720 0.31203 0.31487 0.32566 0.33389 0.35284 0.36769 0.37487 0.38445 0.40244 0.42711 0.43303 0.44395 0.46693 0.47114 0.48190 0.49010 0.49827 0.51195 0.51417 0.52133 0.52816 0.53247 0.53683 0.55202 0.55791 0.56264 0.56885 0.57653 0.58707 0.59702 0.60556 0.61305 0.62087 0.63669 0.64081 0.65411 0.66580 0.66947 0.67827 0.68273 0.69780 0.71681 0.78694 0.94948 0.95558 0.96870 0.97110 0.98114 0.99478 0.99738 1.00564 1.01413 1.03361 1.03688 1.04608 1.04846 1.05527 1.05930 1.06422 1.07108 1.08231 1.09002 1.09642 1.09873 1.10113 1.10691 1.12860 1.13187 1.14170 1.17532 1.18123 1.21216 1.26651 1.26984 1.27939 1.29133 1.29851 1.30257 1.31416 1.32729 1.33326 1.34098 1.35250 1.36254 1.36578 1.37036 1.37593 1.37887 1.38894 1.39562 1.39718 1.41021 1.41812 1.42435 1.43210 1.44120 1.44683 1.45345 1.46406 1.47890 1.48550 1.50141 1.50594 1.51737 1.52712 1.53229 1.54933 1.56363 1.57673 1.59318 1.59830 1.62915 1.65036 1.66221 1.66264 1.70111 1.70399 1.73017 1.75093 1.76023 1.77119 1.78049 1.79109 1.79738 1.82817 1.84318 1.87031 2.00452 2.05247 2.05814 2.07400 2.14294 2.15905 2.19033 2.20733 2.21902 2.23939 2.24626 2.28300 2.30205 2.30842 2.32711 2.34928 2.36051 2.37601 2.39088 2.41641 2.43092 2.47499 2.47883 2.54776 2.55792 2.64629 2.65406 2.66985 2.69466 2.71118 2.72196 2.72425 2.75101 2.76301 2.77495 2.77697 2.79361 2.82834 2.84216 2.90137 3.06663 3.08037 3.09825 3.10667 3.11376 3.11998 3.12250 3.13342 3.13746 3.14403 3.14513 3.15308 3.15669 3.17367 3.17955 3.18197 3.20395 3.21734 3.23000 3.31123 3.32034 3.34043 3.34683 3.35431 3.36634 3.38747 3.40106 3.55522 3.67191 3.68649 3.71795 3.72801 3.74002 3.75182 3.76801 3.77912 3.79746 3.81110 3.83558 3.83740 3.85923 3.86078 3.87548 3.89633 3.91500 3.92282 3.93094 3.93172 3.93910 3.94729 3.95090 3.95593 3.96733 3.97580 4.09724 4.20820 4.23062 4.36996 4.65266 4.67237 5.03272 5.03446 5.04038 5.04293 5.05144 5.05607 5.05893 5.06577 5.12078 5.32473 5.36861 5.38949 5.41904 5.43473 5.45850 5.46332 5.48351 5.52640 5.62869 5.66943 5.67664 5.68279 5.70145 5.70576 5.71286 5.73126 5.76741 6.33922 6.34535 6.40125 6.41715 6.45436 6.46721 6.57102 6.67216 6.68163 14.56362 49.89639 49.91116 49.91544 49.92731 49.93077 49.93581 49.95099 49.96073 49.98511 66.84649 66.85516 66.86995 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 1.020579 -0.517689 -0.460412 -0.463476 -0.904902 0.470620 0.318772 0.352777 0.369019 -0.767354 0.374916 -0.814636 0.423690 0.368170 0.386426 -0.694898 0.312888 -0.708836 0.356660 -0.689171 0.310796 -0.761257 0.342791 0.414017 -0.789883 0.348795 0.409814 -0.688526 0.372204 0.308109 -1.00000 -0.0937 0.7196 8.4051 8.4363 -127.5675 -123.0234 -82.7694 -1.6996 0.5389 12.0852 -16.4474 -11.9033 28.3507 -1.6996 0.5389 12.0852 1.5656 -53.3549 88.1747 0.1364 11.2600 54.0280 1.7363 7.1278 12.7538 -4.1066 -2856.8445 -1759.1294 -712.1933 -17.1339 9.9282 -1.6911 37.4973 13.9134 110.3543 -688.4904 -493.5641 -348.5857 69.9154 -9.0403 -10.5030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF32 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5984464 RMSD=3.058e-09 Dipole=-2.6630827,0.8434705,-1.79249 Quadrupole=6.897995,-6.4045563,-0.4934387,-10.0747895,13.662581,-9.271692 PG=C01 [X(B1F3H17O9)] 0 -0.5970488794 -1.3555859916 0.4264277386 0 0.7259382677 -0.8671065386 0.7800850331 0 -0.3853836347 -2.6211624 -0.2070208189 0 -1.2933969869 -1.5715630989 1.6472652432 0 -1.3298785296 -0.4445490574 -0.3830188097 0 -0.9313469673 -0.2694884367 -1.2593223289 0 1.1741852216 0.522780332 1.9651549822 0 2.3541474891 -1.1561477707 -1.7358131711 0 -1.9063223044 1.4158297444 2.2739579717 0 0.5452553211 3.0304807523 0.3952055601 0 0.8472888871 2.5000262948 1.1625780548 0 1.6856648674 1.8772419412 -1.8664787875 0 1.3036100753 2.2751521205 -1.0519549338 0 -0.4052155682 2.8082880913 0.3384411486 0 2.1742566614 1.082949877 -1.5643233763 0 2.8172990117 -0.5890670759 -1.0853278122 0 2.2458188663 -0.6625528337 -0.3039200041 0 1.120069368 1.2992339834 2.545486503 0 0.1941182069 1.260377736 2.86467033 0 -1.6350421401 0.9326130603 3.0806245721 0 -1.5828760409 0.0119363431 2.7779184609 0 -2.0619336655 2.0028616177 0.521847904 0 -2.8996155124 2.2715479316 0.1257665281 0 -1.8558831986 1.1080478671 0.1550161406 0 -0.2756130881 0.2789212799 -2.8599692054 0 -0.8418037131 0.6932723399 -3.5219751865 0 0.3861686998 0.9590276093 -2.5808073207 0 1.0557130842 -2.1518951779 -2.6756567853 0 0.5513409966 -1.3403530845 -2.8886678266 0 0.6095706858 -2.49298002 -1.884173661 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 scrf=(smd,Solvent=Water) 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:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.083,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF32 water 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 1083.4943763301 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) -0.0342114565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.453953 0.000000 1.430994 2.299158 0.000000 1.421967 2.307807 2.316144 0.000000 1.422052 2.399531 2.379221 2.322401 0.000000 2.033007 2.694981 2.633588 3.205422 0.978459 0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 4.099147 2.919406 6.102323 1.526273 4.395210 3.834790 5.977721 5.303007 3.893266 5.841077 5.886206 4.961005 3.002844 2.173440 0.970566 0.000000 3.665264 4.009443 4.972290 3.825405 2.710075 3.100705 3.840084 5.880319 1.854376 2.805258 3.020146 4.445715 3.725303 1.851233 4.810785 5.753957 5.132549 3.836059 3.336146 2.806244 3.046824 0.000000 4.306775 4.839827 5.510964 4.434456 3.178069 3.499917 4.799728 6.543440 2.516667 3.537755 3.894416 5.014909 4.365106 2.560342 5.478444 6.506380 5.938777 4.791483 4.253851 3.481821 3.724722 0.964771 0.000000 2.779896 3.310249 4.024978 3.118255 1.725317 2.180075 3.577772 5.140640 2.141772 3.085272 3.203112 4.149779 3.577892 2.242520 4.381642 5.124186 4.491059 3.821936 3.401167 2.939172 2.855803 0.988794 1.563319 0.000000 3.684473 3.945438 3.932006 4.977483 2.787502 1.814610 5.044126 3.199811 5.505359 4.340630 4.730233 2.718136 3.122147 4.079745 2.885658 3.669995 3.711789 5.675202 5.827126 6.129112 5.793617 4.195188 4.446411 3.503547 0.000000 4.455066 4.837388 4.709853 5.661666 3.374300 2.460594 5.848237 4.101809 5.937014 4.767681 5.297399 3.245081 3.634026 4.423428 3.616748 4.579375 4.661282 6.405484 6.494920 6.654385 6.379817 4.422244 4.475663 3.836751 0.964630 0.000000 3.920155 3.840027 4.364392 5.205903 3.121717 2.234149 4.634334 3.010137 5.388221 3.629446 4.074340 1.744154 2.216139 3.545147 2.060547 3.247068 3.357386 5.189724 5.457190 6.011473 5.787060 4.087697 4.454731 3.540301 0.989157 1.569821 0.000000 3.603978 3.701565 2.896746 4.954065 3.723207 3.081861 5.357710 1.886995 6.782404 6.045476 6.034556 4.157590 4.721928 5.985191 3.598670 2.841613 3.042964 6.258975 6.563625 7.063224 6.433180 6.099653 6.561970 5.207430 2.777637 3.523039 3.183571 0.000000 3.508403 3.703268 3.115952 4.902163 3.258793 2.449466 5.236296 2.147817 6.347390 5.466996 5.590053 3.561528 4.124476 5.342327 3.203145 2.991827 3.164110 6.068023 6.323947 6.751229 6.204335 5.444071 5.834530 4.588399 1.818441 2.545106 2.325771 0.978961 0.000000 2.844024 3.123344 1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 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= 1.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59844641205 -1012.59844641 1 1.009326848289e+03 -4.583910732699e+03 1.478515312936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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. PT9769.400S Tue Aug 1 18:31:22 2023 -24.64314 -24.64078 -24.63884 -19.12710 -19.12556 -19.11805 -19.11672 -19.11671 -19.11623 -19.11111 -19.11036 -19.10347 -6.84999 -1.19331 -1.15121 -1.14879 -1.02258 -1.01928 -1.01041 -1.00861 -1.00528 -1.00086 -0.99516 -0.98847 -0.98689 -0.57346 -0.54225 -0.54012 -0.53304 -0.52721 -0.52372 -0.52073 -0.52004 -0.51578 -0.51091 -0.49253 -0.49128 -0.43957 -0.42847 -0.42475 -0.42148 -0.41000 -0.40791 -0.40214 -0.39517 -0.39468 -0.38895 -0.38387 -0.37741 -0.37155 -0.36569 -0.34835 -0.32698 -0.32481 -0.31931 -0.31773 -0.31678 -0.31503 -0.31354 -0.31107 -0.31035 -0.00109 0.02502 0.02837 0.03261 0.06802 0.07540 0.07789 0.08299 0.08703 0.11866 0.11985 0.12588 0.12727 0.12986 0.13629 0.14316 0.14619 0.16051 0.16327 0.17022 0.17433 0.17561 0.17797 0.18960 0.19278 0.19737 0.21035 0.21083 0.21673 0.22071 0.22387 0.22786 0.23374 0.23647 0.24336 0.25179 0.25600 0.25990 0.26027 0.26794 0.26873 0.27223 0.27852 0.27932 0.28406 0.28692 0.28818 0.29248 0.29698 0.30049 0.30720 0.31203 0.31487 0.32566 0.33389 0.35284 0.36769 0.37487 0.38445 0.40244 0.42711 0.43303 0.44395 0.46693 0.47114 0.48190 0.49010 0.49827 0.51195 0.51417 0.52133 0.52816 0.53247 0.53683 0.55202 0.55791 0.56264 0.56885 0.57653 0.58707 0.59702 0.60556 0.61305 0.62087 0.63669 0.64081 0.65411 0.66580 0.66947 0.67827 0.68273 0.69780 0.71681 0.78694 0.94948 0.95558 0.96870 0.97110 0.98114 0.99478 0.99738 1.00564 1.01413 1.03361 1.03688 1.04608 1.04846 1.05527 1.05930 1.06422 1.07108 1.08231 1.09002 1.09642 1.09873 1.10113 1.10691 1.12860 1.13187 1.14170 1.17532 1.18123 1.21216 1.26651 1.26984 1.27939 1.29133 1.29851 1.30257 1.31416 1.32729 1.33326 1.34098 1.35250 1.36254 1.36578 1.37036 1.37593 1.37887 1.38894 1.39562 1.39718 1.41021 1.41812 1.42435 1.43210 1.44120 1.44683 1.45345 1.46406 1.47890 1.48550 1.50141 1.50594 1.51737 1.52712 1.53229 1.54933 1.56363 1.57673 1.59318 1.59830 1.62915 1.65036 1.66221 1.66264 1.70111 1.70399 1.73017 1.75093 1.76023 1.77119 1.78049 1.79109 1.79738 1.82817 1.84318 1.87031 2.00452 2.05247 2.05814 2.07400 2.14294 2.15905 2.19033 2.20733 2.21902 2.23939 2.24626 2.28300 2.30205 2.30842 2.32711 2.34928 2.36051 2.37601 2.39088 2.41641 2.43092 2.47499 2.47883 2.54776 2.55792 2.64629 2.65406 2.66985 2.69466 2.71118 2.72196 2.72425 2.75101 2.76301 2.77495 2.77697 2.79361 2.82834 2.84216 2.90137 3.06663 3.08037 3.09825 3.10667 3.11376 3.11998 3.12250 3.13342 3.13746 3.14403 3.14513 3.15308 3.15669 3.17367 3.17955 3.18197 3.20395 3.21734 3.23000 3.31123 3.32034 3.34043 3.34683 3.35431 3.36634 3.38747 3.40106 3.55522 3.67191 3.68649 3.71795 3.72801 3.74002 3.75182 3.76801 3.77912 3.79746 3.81110 3.83558 3.83740 3.85923 3.86078 3.87548 3.89633 3.91500 3.92282 3.93094 3.93172 3.93910 3.94729 3.95090 3.95593 3.96733 3.97580 4.09724 4.20820 4.23062 4.36996 4.65266 4.67237 5.03272 5.03446 5.04038 5.04293 5.05144 5.05607 5.05893 5.06577 5.12078 5.32473 5.36861 5.38949 5.41904 5.43473 5.45850 5.46332 5.48351 5.52640 5.62869 5.66943 5.67664 5.68279 5.70145 5.70576 5.71286 5.73126 5.76741 6.33922 6.34535 6.40125 6.41715 6.45436 6.46721 6.57102 6.67216 6.68163 14.56362 49.89639 49.91116 49.91544 49.92731 49.93077 49.93581 49.95099 49.96073 49.98511 66.84649 66.85516 66.86995 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 1.020579 -0.517689 -0.460412 -0.463476 -0.904902 0.470620 0.318772 0.352777 0.369019 -0.767354 0.374916 -0.814636 0.423690 0.368170 0.386426 -0.694898 0.312888 -0.708836 0.356660 -0.689171 0.310796 -0.761257 0.342791 0.414017 -0.789883 0.348795 0.409814 -0.688526 0.372204 0.308109 -1.00000 -0.0937 0.7196 8.4051 8.4363 -127.5675 -123.0234 -82.7694 -1.6996 0.5389 12.0852 -16.4474 -11.9033 28.3507 -1.6996 0.5389 12.0852 1.5656 -53.3549 88.1747 0.1364 11.2600 54.0280 1.7363 7.1278 12.7538 -4.1066 -2856.8445 -1759.1294 -712.1933 -17.1339 9.9282 -1.6911 37.4973 13.9134 110.3543 -688.4904 -493.5641 -348.5857 69.9154 -9.0403 -10.5030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF32 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5984464 RMSD=3.058e-09 Dipole=-2.6630827,0.8434705,-1.79249 Quadrupole=6.897995,-6.4045563,-0.4934387,-10.0747895,13.662581,-9.271692 PG=C01 [X(B1F3H17O9)] 0 -0.5970488794 -1.3555859916 0.4264277386 0 0.7259382677 -0.8671065386 0.7800850331 0 -0.3853836347 -2.6211624 -0.2070208189 0 -1.2933969869 -1.5715630989 1.6472652432 0 -1.3298785296 -0.4445490574 -0.3830188097 0 -0.9313469673 -0.2694884367 -1.2593223289 0 1.1741852216 0.522780332 1.9651549822 0 2.3541474891 -1.1561477707 -1.7358131711 0 -1.9063223044 1.4158297444 2.2739579717 0 0.5452553211 3.0304807523 0.3952055601 0 0.8472888871 2.5000262948 1.1625780548 0 1.6856648674 1.8772419412 -1.8664787875 0 1.3036100753 2.2751521205 -1.0519549338 0 -0.4052155682 2.8082880913 0.3384411486 0 2.1742566614 1.082949877 -1.5643233763 0 2.8172990117 -0.5890670759 -1.0853278122 0 2.2458188663 -0.6625528337 -0.3039200041 0 1.120069368 1.2992339834 2.545486503 0 0.1941182069 1.260377736 2.86467033 0 -1.6350421401 0.9326130603 3.0806245721 0 -1.5828760409 0.0119363431 2.7779184609 0 -2.0619336655 2.0028616177 0.521847904 0 -2.8996155124 2.2715479316 0.1257665281 0 -1.8558831986 1.1080478671 0.1550161406 0 -0.2756130881 0.2789212799 -2.8599692054 0 -0.8418037131 0.6932723399 -3.5219751865 0 0.3861686998 0.9590276093 -2.5808073207 0 1.0557130842 -2.1518951779 -2.6756567853 0 0.5513409966 -1.3403530845 -2.8886678266 0 0.6095706858 -2.49298002 -1.884173661 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 scrf=(smd,Solvent=Water) 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:-.597,-1.3556,.4264;.7259,-.8671,.7801;-.3854,-2.6212,-.207;-1.2934,-1.5716,1.6473;-1.3299,-.4445,-.383;-.9313,-.2695,-1.2593;1.1742,.5228,1.9652;2.3541,-1.1561,-1.7358;-1.9063,1.4158,2.274;.5453,3.0305,.3952;.8473,2.5,1.1626;1.6857,1.8772,-1.8665;1.3036,2.2752,-1.052;-.4052,2.8083,.3384;2.1743,1.083,-1.5643;2.8173,-.5891,-1.0853;2.2458,-.6626,-.3039;1.1201,1.2992,2.5455;.1941,1.2604,2.8647;-1.635,.9326,3.0806;-1.5829,.0119,2.7779;-2.0619,2.0029,.5218;-2.8996,2.2715,.1258;-1.8559,1.108,.155;-.2756,.2789,-2.86;-.8418,.6933,-3.522;.3862,.959,-2.5808;1.0557,-2.1519,-2.6757;.5513,-1.3404,-2.8887;.6096,-2.493,-1.8842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF32 water 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 1083.4943763301 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) -0.0342114565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.453953 0.000000 1.430994 2.299158 0.000000 1.421967 2.307807 2.316144 0.000000 1.422052 2.399531 2.379221 2.322401 0.000000 2.033007 2.694981 2.633588 3.205422 0.978459 0.000000 3.005530 1.880718 4.127345 3.252121 3.566508 3.931693 0.000000 3.663963 3.010707 3.462442 4.992231 3.988543 3.436231 4.231817 0.000000 3.578870 3.791075 4.976526 3.113348 3.294362 4.034222 3.222177 6.391004 0.000000 4.532484 3.920710 5.759326 5.111468 4.024623 3.975879 3.024707 5.034003 3.485261 0.000000 4.182556 3.390960 5.442596 4.625505 3.974852 4.086485 2.158817 4.902948 3.161174 0.980544 0.000000 4.573771 3.931517 5.222900 5.754604 4.084712 3.438872 4.096046 3.108922 5.500772 2.783112 3.204047 0.000000 4.356648 3.682915 5.247905 5.369120 3.844413 3.393115 3.491491 3.653096 4.701468 1.799971 2.272213 0.983742 0.000000 4.169219 3.870799 5.456817 4.656714 3.457811 3.507474 3.219356 5.256745 2.817532 0.977746 1.530684 3.178097 2.266610 0.000000 4.194005 3.375885 4.702603 5.420827 4.000962 3.401013 3.710950 2.252849 5.611982 3.207222 3.347378 0.980265 1.562656 3.640190 0.000000 3.811919 2.816178 3.893329 5.032910 4.208706 3.766265 3.638883 0.979398 6.133271 4.522752 4.298432 2.823734 3.239772 4.894256 1.854341 0.000000 3.015891 1.878017 3.281580 4.142399 3.583210 3.340909 2.775268 1.518450 5.310876 4.125432 3.756116 3.034126 3.174496 4.414448 2.154186 0.970870 0.000000 3.806176 2.822235 5.021174 3.856565 4.197519 4.598453 0.970873 5.087374 3.040784 2.819811 1.851688 4.485469 3.731982 3.078114 4.248368 4.430472 3.637999 0.000000 3.662545 3.025643 4.983720 3.422669 3.972005 4.540317 1.521088 5.627590 2.187454 3.058565 2.204649 4.998900 4.195318 3.022757 4.854731 5.089598 4.236402 0.980191 0.000000 3.654866 3.755756 4.999958 2.905536 3.739856 4.558001 3.050245 6.593529 0.978674 4.045519 3.506801 6.032682 5.245598 3.542626 6.009068 6.284426 5.390805 2.830446 1.870800 0.000000 2.893351 3.177212 4.156568 1.967141 3.203734 4.099147 2.919406 6.102323 1.526273 4.395210 3.834790 5.977721 5.303007 3.893266 5.841077 5.886206 4.961005 3.002844 2.173440 0.970566 0.000000 3.665264 4.009443 4.972290 3.825405 2.710075 3.100705 3.840084 5.880319 1.854376 2.805258 3.020146 4.445715 3.725303 1.851233 4.810785 5.753957 5.132549 3.836059 3.336146 2.806244 3.046824 0.000000 4.306775 4.839827 5.510964 4.434456 3.178069 3.499917 4.799728 6.543440 2.516667 3.537755 3.894416 5.014909 4.365106 2.560342 5.478444 6.506380 5.938777 4.791483 4.253851 3.481821 3.724722 0.964771 0.000000 2.779896 3.310249 4.024978 3.118255 1.725317 2.180075 3.577772 5.140640 2.141772 3.085272 3.203112 4.149779 3.577892 2.242520 4.381642 5.124186 4.491059 3.821936 3.401167 2.939172 2.855803 0.988794 1.563319 0.000000 3.684473 3.945438 3.932006 4.977483 2.787502 1.814610 5.044126 3.199811 5.505359 4.340630 4.730233 2.718136 3.122147 4.079745 2.885658 3.669995 3.711789 5.675202 5.827126 6.129112 5.793617 4.195188 4.446411 3.503547 0.000000 4.455066 4.837388 4.709853 5.661666 3.374300 2.460594 5.848237 4.101809 5.937014 4.767681 5.297399 3.245081 3.634026 4.423428 3.616748 4.579375 4.661282 6.405484 6.494920 6.654385 6.379817 4.422244 4.475663 3.836751 0.964630 0.000000 3.920155 3.840027 4.364392 5.205903 3.121717 2.234149 4.634334 3.010137 5.388221 3.629446 4.074340 1.744154 2.216139 3.545147 2.060547 3.247068 3.357386 5.189724 5.457190 6.011473 5.787060 4.087697 4.454731 3.540301 0.989157 1.569821 0.000000 3.603978 3.701565 2.896746 4.954065 3.723207 3.081861 5.357710 1.886995 6.782404 6.045476 6.034556 4.157590 4.721928 5.985191 3.598670 2.841613 3.042964 6.258975 6.563625 7.063224 6.433180 6.099653 6.561970 5.207430 2.777637 3.523039 3.183571 0.000000 3.508403 3.703268 3.115952 4.902163 3.258793 2.449466 5.236296 2.147817 6.347390 5.466996 5.590053 3.561528 4.124476 5.342327 3.203145 2.991827 3.164110 6.068023 6.323947 6.751229 6.204335 5.444071 5.834530 4.588399 1.818441 2.545106 2.325771 0.978961 0.000000 2.844024 3.123344 1.954279 4.115988 3.195465 2.776469 4.922492 2.202880 6.236872 5.975644 5.854000 4.500792 4.889720 5.837230 3.916353 3.022764 2.919756 5.853493 6.067274 6.436008 5.728572 5.756602 6.249398 4.817070 3.069066 3.865370 3.528677 0.970478 1.530016 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:.0077,-1.6233,.0524;-.0252,-.8071,-1.1504;-1.1287,-2.4884,-.0361;1.1862,-2.4154,-.0227;.0287,-.8538,1.2481;-.7684,-.3044,1.3909;1.3491,.253,-1.8747;-2.8425,.245,-1.2931;3.2079,-.1684,.7234;1.388,2.6917,-.0859;1.6662,2.1142,-.8278;-1.3948,2.7272,-.1065;-.4114,2.7095,-.1264;1.6267,2.1635,.7016;-1.6812,2.1159,-.8172;-2.2579,.7325,-1.9092;-1.4259,.237,-1.8396;2.1719,.757,-1.9816;2.7843,.2938,-1.3723;3.5504,-.7264,-.004;2.8928,-1.4378,-.0632;2.0948,.7921,1.8535;2.221,.8366,2.809;1.3347,.178,1.7023;-2.0984,.8753,1.7545;-2.2348,1.2235,2.6437;-1.8468,1.6409,1.181;-3.5112,-.8458,.094;-3.1387,-.2501,.7758;-2.8346,-1.5356,.0039; 0.5514025 0.4208454 0.3377571 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.10D-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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60506079785 -1012.64301345209 -0.037952654243 -1012.64318840810 -0.000174956011 -1012.64333565311 -0.000147245004 -1012.64334483930 -0.000009186188 -1012.64334579912 -0.000000959823 -1012.64334581720 -0.000000018085 -1012.64334582550 -0.000000008293 -1012.64334582561 -0.000000000116 -1012.64334583 9 1.009198990706e+03 -4.584374800562e+03 1.479062338968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773765428 LenY= 3773220046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.31619 5.33177 5.34089 5.34685 5.34761 5.37020 5.37643 5.38253 5.39042 5.39925 5.40864 5.41560 5.42305 5.43407 5.44321 5.44700 5.45371 5.47192 5.48113 5.48768 5.49633 5.51221 5.53521 5.55132 5.57689 5.59219 5.60086 5.60353 5.61002 5.61870 5.62090 5.62620 5.63094 5.64510 5.67242 5.67873 5.69515 5.70053 5.71941 5.73887 5.77102 5.78809 5.79901 5.81457 5.81629 5.82597 5.83484 5.87831 5.89987 5.91946 5.92407 5.97238 6.01436 6.15866 6.48671 6.50039 6.52585 6.53599 6.60378 6.62072 6.65647 6.65955 6.66103 6.66762 6.69300 6.71672 6.75565 6.77635 6.81824 6.85236 6.87610 6.92194 6.93891 6.95579 6.97319 6.98227 6.98973 7.00674 7.01611 7.02685 7.03132 7.04796 7.06378 7.07867 7.08638 7.09317 7.10275 7.12440 7.13147 7.14474 7.16278 7.18152 7.22829 7.30851 7.38237 7.41585 7.43313 7.44855 7.63762 8.06971 8.08940 14.36828 14.37049 14.37382 14.37701 14.37942 14.38350 14.38460 14.38567 14.39055 14.39161 14.40053 14.40746 14.41953 14.42600 14.43506 14.44024 14.44809 14.45528 14.46347 14.47258 14.48168 14.48648 14.49301 14.50545 14.53843 14.54489 14.57826 14.67288 14.68671 14.69017 14.69388 14.69655 14.70623 14.70979 14.71669 14.71935 14.99296 15.06661 15.07064 15.07361 15.09310 15.09947 15.10073 15.10341 15.10502 16.03340 19.34643 19.36601 19.37442 19.40325 19.40613 19.41086 19.42093 19.43823 19.46019 19.50493 19.55372 19.57782 19.62673 19.66536 19.67454 50.03326 50.04543 50.04944 50.05387 50.05713 50.06290 50.06561 50.10294 50.21681 66.99689 67.07183 67.07561 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 1.415743 -0.563926 -0.572928 -0.572061 -1.115001 0.493854 0.363321 0.368639 0.381674 -0.803360 0.401164 -0.911267 0.462725 0.373533 0.431183 -0.760210 0.365108 -0.767643 0.377442 -0.722096 0.327539 -0.787167 0.308360 0.522026 -0.765865 0.310864 0.459919 -0.739215 0.390991 0.326654 -1.00000 -0.1185 0.9649 8.1024 8.1605 -125.0286 -121.3843 -82.1747 -1.6403 0.4709 11.7658 -15.4994 -11.8551 27.3545 -1.6403 0.4709 11.7658 1.2595 -49.3421 85.3504 -0.0794 12.0307 51.5935 1.6979 8.0398 12.2419 -3.9520 -2799.1399 -1734.9223 -706.2703 -16.3563 9.7889 -2.5484 37.3442 13.0297 106.5405 -681.2753 -487.7740 -346.9662 68.2839 -8.9837 -9.7846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF32water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6433458 RMSD=5.463e-09 Dipole=-2.5237572,0.9030237,-1.7672047 Quadrupole=6.5901679,-6.3266772,-0.2634907,-9.8938266,13.1433362,-8.818971 PG=C01 [X(B1F3H17O9)] 0 -0.5970488794 -1.3555859916 0.4264277386 0 0.7259382677 -0.8671065386 0.7800850331 0 -0.3853836347 -2.6211624 -0.2070208189 0 -1.2933969869 -1.5715630989 1.6472652432 0 -1.3298785296 -0.4445490574 -0.3830188097 0 -0.9313469673 -0.2694884367 -1.2593223289 0 1.1741852216 0.522780332 1.9651549822 0 2.3541474891 -1.1561477707 -1.7358131711 0 -1.9063223044 1.4158297444 2.2739579717 0 0.5452553211 3.0304807523 0.3952055601 0 0.8472888871 2.5000262948 1.1625780548 0 1.6856648674 1.8772419412 -1.8664787875 0 1.3036100753 2.2751521205 -1.0519549338 0 -0.4052155682 2.8082880913 0.3384411486 0 2.1742566614 1.082949877 -1.5643233763 0 2.8172990117 -0.5890670759 -1.0853278122 0 2.2458188663 -0.6625528337 -0.3039200041 0 1.120069368 1.2992339834 2.545486503 0 0.1941182069 1.260377736 2.86467033 0 -1.6350421401 0.9326130603 3.0806245721 0 -1.5828760409 0.0119363431 2.7779184609 0 -2.0619336655 2.0028616177 0.521847904 0 -2.8996155124 2.2715479316 0.1257665281 0 -1.8558831986 1.1080478671 0.1550161406 0 -0.2756130881 0.2789212799 -2.8599692054 0 -0.8418037131 0.6932723399 -3.5219751865 0 0.3861686998 0.9590276093 -2.5808073207 0 1.0557130842 -2.1518951779 -2.6756567853 0 0.5513409966 -1.3403530845 -2.8886678266 0 0.6095706858 -2.49298002 -1.884173661