Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization acidity/ CONF11 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 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0972,-1.3228,-.747;-1.985,-2.4045,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9675,-1.1983,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229273/Gau-16624.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229273/" 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/ CONF11 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 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.3996 1.4176 1.4128 1.445 1.9776 0.9624 1.9082 2.0144 0.9767 1.8776 0.99 1.7146 0.9765 1.8522 0.9627 0.9634 1.8628 0.9812 0.9729 1.7574 1.7711 0.9667 1.9324 1.8932 0.9834 0.9692 0.9625 0.9732 0.9835 0.963 1.76 0.9743 0.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 15 11 11 14 13 13 15 8 8 8 17 17 24 7 7 8 7 7 9 9 9 23 16 13 13 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 17 6 15 21 15 21 21 14 30 30 15 19 19 17 24 29 24 29 29 8 19 19 9 21 21 23 24 24 22 26 27 27 29 30 30 107.5626 108.7943 112.3882 107.7903 112.3494 107.8155 128.3339 112.3872 118.2408 120.5347 98.8816 113.4411 89.5189 103.6377 98.3952 98.2336 103.3825 106.1039 94.6873 103.9411 93.6164 104.4834 85.4299 90.1409 161.9002 95.1899 103.0253 98.624 93.3696 94.0147 104.3971 99.8036 94.0922 103.6423 164.0036 107.8042 96.0133 103.8978 100.1238 94.2398 102.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 18 16 20 12 5 4 12 5 25 16 10 18 16 20 12 5 4 12 5 25 16 10 7 8 9 13 15 17 19 21 26 29 30 7 8 9 13 15 17 19 21 26 29 30 20 18 22 25 12 16 18 20 28 28 28 20 18 22 25 12 16 18 20 28 28 28 3 1 1 1 7 7 4 8 1 3 5 3 1 1 1 7 7 4 8 1 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8498 178.1519 172.298 176.4087 175.0199 170.9451 172.0805 175.4898 166.9738 167.5712 184.3583 184.4094 187.3283 182.1412 186.2525 189.9251 174.5889 183.7308 183.8696 175.4017 180.5239 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 21 21 1 1 6 6 15 15 11 11 14 14 13 13 15 15 15 15 19 19 17 17 24 24 29 29 8 8 17 17 24 24 8 8 19 19 7 7 21 21 8 17 29 9 23 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 16 16 16 12 12 12 12 12 12 20 20 20 20 20 20 28 28 28 28 18 18 18 18 25 25 25 25 18 18 18 18 18 18 28 28 28 28 28 28 20 20 20 20 22 22 22 22 24 24 24 24 24 28 28 28 28 17 17 17 6 15 21 6 15 21 6 15 21 8 24 29 13 19 13 19 13 19 7 9 7 9 7 9 26 29 26 29 7 8 7 8 26 27 26 27 7 19 7 19 7 19 26 30 26 30 26 30 9 21 9 21 23 24 23 24 22 22 22 16 16 29 30 29 30 172.3018 -71.342 50.1636 42.731 156.985 -95.2113 -78.7497 35.5043 143.3079 162.6229 -83.1232 24.6805 -32.5509 -123.6149 74.1952 -7.0524 99.6869 115.2684 -137.9923 -131.0345 -24.2953 -99.6131 -6.5966 120.1691 -146.8144 21.737 114.7535 123.354 23.2439 18.9689 -81.1412 132.5006 36.4865 28.2067 -67.8074 88.7111 -17.048 -8.9338 -114.6929 -56.657 47.0214 28.8284 132.5068 -150.3767 -46.6984 43.6897 138.531 -59.532 35.3092 -122.7657 -27.9244 -31.2781 73.1253 -129.6916 -25.2882 131.6485 27.426 37.8466 -66.3759 -66.1129 37.6039 113.9168 32.5755 -68.5539 -13.6754 -117.2519 86.2976 -17.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1064.5037068778 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= 1.47D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 36 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00192 0.00244 0.00317 0.00398 0.00427 0.00478 0.00610 0.00632 0.00782 0.00872 0.01081 0.01164 0.01406 0.01579 0.01666 0.01773 0.02278 0.02754 0.03152 0.03244 0.03558 0.03716 0.03876 0.04100 0.04344 0.04399 0.04591 0.04761 0.04835 0.04981 0.05009 0.05175 0.05272 0.05523 0.05550 0.05771 0.05908 0.05941 0.06063 0.06306 0.06389 0.06529 0.06713 0.06916 0.07141 0.07650 0.07812 0.08031 0.08273 0.08646 0.08877 0.09348 0.09611 0.10290 0.11344 0.12472 0.13524 0.15978 0.16919 0.18410 0.20980 0.27777 0.34855 0.38936 0.41928 0.44117 0.45211 0.46131 0.46656 0.49310 0.49850 0.50642 0.51013 0.51218 0.51867 0.52450 0.53267 0.54864 0.54899 0.54946 0.55012 0.58582 0.71246 -1.30568498e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66485 2.73678 2.69427 2.71884 3.44882 1.82289 3.50266 3.54666 1.85141 3.55482 1.86316 3.39035 1.84886 3.53640 1.82471 1.83664 3.50048 1.85278 1.84993 3.40500 3.46053 1.83887 3.58200 3.52663 1.85805 1.84716 1.82445 1.84939 1.85670 1.83211 3.45392 1.84953 1.85083 1.87230 1.90634 1.96830 1.85592 1.95552 1.90166 2.20192 1.94901 2.05904 2.03474 1.81244 1.98035 1.59371 1.82580 1.91140 1.73528 1.80021 1.89144 1.63681 1.81900 1.64149 1.86867 1.50408 1.58167 2.77105 1.61542 1.79622 1.69464 1.64702 1.64622 1.83596 1.87732 1.62783 1.82690 2.86654 1.86539 1.58036 1.80483 1.75802 1.58628 1.81194 2.89097 3.02923 3.15679 2.91895 3.10536 3.15004 2.95236 3.08077 2.98317 2.94988 2.97031 3.21035 3.24769 3.32987 3.18729 3.22070 3.29297 3.02963 3.24897 3.23258 3.09356 3.03709 3.03158 -1.23638 0.87449 0.59992 2.69733 -1.71584 -1.51476 0.58265 2.45266 2.71970 -1.46607 0.40394 -0.59698 -2.19631 1.31116 -0.16948 1.73585 2.00648 -2.37138 -2.27473 -0.36940 -1.77427 -0.12266 2.17213 -2.45945 0.34524 1.99685 2.56856 0.82863 0.67977 -1.06016 2.27508 0.65275 0.46485 -1.15748 1.55810 -0.23658 -0.11369 -1.90837 -0.90713 0.88984 0.59675 2.39372 -2.55612 -0.75915 0.76031 2.36310 -1.05303 0.54977 -2.29975 -0.69696 -0.61007 1.22622 -2.29453 -0.45824 2.48839 0.64065 0.85188 -0.99586 -1.03971 0.77561 2.20404 0.29337 -1.61095 -0.29091 -2.09916 1.32718 -0.48107 -0.00005 0.00007 -0.00009 -0.00016 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 -0.00000 -0.00006 0.00002 -0.00003 0.00001 -0.00006 -0.00017 -0.00003 -0.00004 -0.00005 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 -0.00006 -0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00012 -0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00008 0.00007 -0.00009 0.00003 -0.00031 -0.00001 -0.00034 0.00012 -0.00001 0.00001 -0.00001 0.00022 -0.00001 0.00011 -0.00000 -0.00001 -0.00009 -0.00003 0.00001 0.00013 0.00033 0.00001 -0.00008 -0.00017 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00029 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00002 -0.00006 -0.00003 0.00009 0.00014 -0.00012 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00020 0.00006 0.00004 -0.00008 0.00013 0.00001 -0.00009 -0.00006 0.00010 0.00038 0.00011 -0.00001 -0.00002 -0.00002 0.00021 0.00015 0.00004 0.00019 -0.00002 0.00001 0.00009 -0.00017 -0.00028 0.00001 -0.00004 -0.00002 -0.00003 -0.00011 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 -0.00009 0.00003 -0.00031 -0.00001 -0.00034 0.00012 -0.00001 0.00001 -0.00001 0.00022 -0.00001 0.00011 -0.00000 -0.00001 -0.00009 -0.00003 0.00001 0.00013 0.00033 0.00001 -0.00008 -0.00017 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00029 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00002 -0.00006 -0.00003 0.00009 0.00014 -0.00012 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00020 0.00006 0.00004 -0.00008 0.00013 0.00001 -0.00009 -0.00006 0.00010 0.00038 0.00011 -0.00001 -0.00002 -0.00002 0.00021 0.00015 0.00004 0.00019 -0.00002 0.00001 0.00009 -0.00017 -0.00028 0.00001 -0.00004 -0.00002 -0.00003 -0.00011 -0.00003 0.00009 -0.00014 0.00003 0.00015 -0.00013 -0.00004 -0.00014 -0.00022 0.00001 0.00011 -0.00006 0.00035 -0.00006 -0.00029 -0.00007 -0.00006 0.00009 0.00032 -0.00009 0.00015 0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00008 0.00003 0.00007 -0.00006 0.00006 0.00010 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00012 0.00010 0.00007 0.00005 -0.00001 0.00025 -0.00019 0.00006 -0.00018 0.00008 -0.00003 -0.00001 -0.00001 0.00001 0.00032 0.00034 0.00025 0.00028 0.00012 0.00020 0.00001 0.00009 0.00004 0.00002 0.00013 0.00011 -0.00036 -0.00038 0.00019 0.00014 0.00008 0.00003 -0.00085 -0.00090 -0.00009 -0.00005 -0.00006 -0.00002 0.00041 0.00040 0.00026 0.00024 0.00052 0.00054 0.00181 -0.00083 -0.00102 0.00001 0.00006 -0.00034 -0.00029 2.66477 2.73686 2.69418 2.71886 3.44851 1.82288 3.50232 3.54677 1.85141 3.55483 1.86315 3.39057 1.84885 3.53651 1.82471 1.83662 3.50039 1.85275 1.84994 3.40512 3.46086 1.83888 3.58192 3.52645 1.85803 1.84716 1.82445 1.84939 1.85667 1.83211 3.45422 1.84953 1.85084 1.87229 1.90637 1.96835 1.85594 1.95546 1.90163 2.20201 1.94915 2.05892 2.03471 1.81245 1.98033 1.59369 1.82579 1.91120 1.73534 1.80025 1.89136 1.63694 1.81901 1.64140 1.86861 1.50418 1.58205 2.77116 1.61541 1.79620 1.69462 1.64723 1.64637 1.83600 1.87751 1.62781 1.82691 2.86663 1.86522 1.58009 1.80484 1.75798 1.58626 1.81192 2.89086 3.02920 3.15689 2.91882 3.10539 3.15019 2.95223 3.08073 2.98303 2.94966 2.97032 3.21047 3.24763 3.33022 3.18724 3.22041 3.29290 3.02957 3.24906 3.23290 3.09347 3.03724 3.03159 -1.23635 0.87444 0.59993 2.69738 -1.71592 -1.51473 0.58272 2.45260 2.71977 -1.46597 0.40392 -0.59701 -2.19628 1.31117 -0.16947 1.73584 2.00660 -2.37128 -2.27465 -0.36935 -1.77427 -0.12241 2.17193 -2.45939 0.34507 1.99693 2.56853 0.82862 0.67977 -1.06015 2.27540 0.65310 0.46510 -1.15720 1.55822 -0.23637 -0.11368 -1.90828 -0.90710 0.88986 0.59688 2.39383 -2.55648 -0.75952 0.76050 2.36324 -1.05294 0.54980 -2.30060 -0.69786 -0.61016 1.22617 -2.29459 -0.45826 2.48880 0.64104 0.85214 -0.99562 -1.03920 0.77615 2.20585 0.29254 -1.61197 -0.29090 -2.09911 1.32684 -0.48136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000031 0.001109 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.226373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.4102 1.4482 1.4257 1.4387 1.825 0.9646 1.8535 1.8768 0.9797 1.8811 0.9859 1.7941 0.9784 1.8714 0.9656 0.9719 1.8524 0.9804 0.9789 1.8018 1.8312 0.9731 1.8955 1.8662 0.9832 0.9775 0.9655 0.9787 0.9825 0.9695 1.8277 0.9787 0.9794 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 15 11 11 14 13 13 15 8 8 8 17 17 24 7 7 8 7 7 9 9 9 23 16 13 13 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 17 6 15 21 15 21 21 14 30 30 15 19 19 17 24 29 24 29 29 8 19 19 9 21 21 23 24 24 22 26 27 27 29 30 30 107.2751 109.225 112.7753 106.3364 112.0429 108.957 126.1607 111.6701 117.9742 116.5819 103.8453 113.4657 91.3129 104.6104 109.5152 99.4242 103.1445 108.3716 93.7821 104.2212 94.0505 107.0671 86.1777 90.623 158.7695 92.5568 102.9157 97.0955 94.3671 94.3213 105.193 107.5626 93.268 104.6734 164.2405 106.8791 90.548 103.4094 100.7269 90.8871 103.8166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 16 20 12 5 4 12 5 25 16 10 18 16 20 12 5 4 12 5 25 16 7 8 9 13 15 17 19 21 26 29 30 7 8 9 13 15 17 19 21 26 29 20 18 22 25 12 16 18 20 28 28 28 20 18 22 25 12 16 18 20 28 28 3 1 1 1 7 7 4 8 1 3 5 3 1 1 1 7 7 4 8 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.6404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5621 180.8709 167.2437 177.9238 180.4842 169.1578 176.5149 170.923 169.0155 170.1864 183.9397 186.079 190.7875 182.6184 184.5325 188.6735 173.5848 186.1522 185.2132 177.248 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 21 21 1 1 6 6 15 15 11 11 14 14 13 13 15 15 15 15 19 19 17 17 24 24 29 29 8 8 17 17 24 24 8 8 19 19 7 7 21 21 8 17 29 9 23 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 22 22 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 16 16 16 12 12 12 12 12 12 20 20 20 20 20 20 28 28 28 28 18 18 18 18 25 25 25 25 18 18 18 18 18 18 28 28 28 28 28 28 20 20 20 20 22 22 22 22 24 24 24 24 24 28 28 28 17 17 17 6 15 21 6 15 21 6 15 21 8 24 29 13 19 13 19 13 19 7 9 7 9 7 9 26 29 26 29 7 8 7 8 26 27 26 27 7 19 7 19 7 19 26 30 26 30 26 30 9 21 9 21 23 24 23 24 22 22 22 16 16 29 30 29 173.6968 -70.8391 50.1048 34.3732 154.5459 -98.3102 -86.7894 33.3833 140.5272 155.8274 -83.9998 23.144 -34.2047 -125.8392 75.1238 -9.7103 99.4569 114.9628 -135.87 -130.3323 -21.165 -101.6579 -7.0279 124.4538 -140.9161 19.7809 114.411 147.1679 47.477 38.948 -60.7429 130.3526 37.4001 26.634 -66.3186 89.2728 -13.5549 -6.5138 -109.3415 -51.9749 50.9841 34.1913 137.1503 -146.455 -43.4959 43.5625 135.3958 -60.334 31.4993 -131.7662 -39.9329 -34.9544 70.2572 -131.467 -26.2553 142.5742 36.7064 48.8091 -57.0587 -59.5713 44.4392 126.2823 16.809 -92.3009 -16.6681 -120.2733 76.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329054064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0972,-1.3228,-.747;-1.985,-2.4046,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9674,-1.1982,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; 0.000000 1.399617 0.000000 1.417641 2.272898 0.000000 1.412814 2.286721 2.286839 0.000000 1.445044 2.363842 2.378192 2.309427 0.000000 2.018342 2.504457 2.753411 3.149679 0.962398 0.000000 4.380296 5.494945 5.123334 4.031516 3.467420 4.120966 0.000000 4.101304 5.354020 4.541468 3.298694 3.839560 4.733164 2.048557 0.000000 3.961327 4.646977 5.146234 3.379892 3.348391 4.019003 2.166625 2.979886 0.000000 3.861320 4.568876 3.227369 3.276237 5.000419 5.711825 6.310474 4.697186 6.290005 0.000000 3.693579 4.334578 3.422281 2.814457 4.848105 5.629187 5.991691 4.370120 5.713155 0.962683 0.000000 3.753282 5.017509 3.701802 4.167962 2.875941 3.206311 3.012358 3.370673 4.515605 5.601389 5.743472 0.000000 3.723523 5.044849 3.350688 4.067877 3.206765 3.624668 3.591503 3.378673 5.013924 4.916252 5.180619 0.981155 0.000000 3.083028 3.820032 2.291014 2.794363 4.236449 4.875353 5.949288 4.570190 5.963320 0.963408 1.514024 4.964336 4.309709 0.000000 2.887703 4.099477 3.048165 3.438493 1.908187 2.265934 2.906593 3.338446 3.966735 5.294701 5.352034 0.972850 1.533281 4.586665 0.000000 3.988135 5.164763 4.386263 2.932883 4.074512 5.022992 2.920636 0.989993 3.289015 3.987490 3.556068 4.029313 3.870372 4.006053 3.887961 0.000000 3.061527 4.217340 3.511312 1.977618 3.325764 4.285128 3.080271 1.541339 3.126736 3.416723 2.963944 3.794789 3.618609 3.291860 3.457047 0.966695 0.000000 4.695219 5.941211 5.194109 4.316451 3.892930 4.576616 0.976664 1.714574 3.025890 6.109960 5.889440 2.730094 3.159009 5.804128 2.912878 2.701137 3.041539 0.000000 4.278360 5.576071 4.602025 4.156001 3.414320 4.018739 1.534209 2.100575 3.485980 5.834936 5.748389 1.757355 2.237744 5.415056 2.077053 3.011190 3.133979 0.983365 0.000000 3.915301 4.628945 5.067209 3.670716 2.975905 3.496061 1.877560 3.258797 0.976477 6.651476 6.183743 4.005815 4.652989 6.206791 3.451554 3.767042 3.560354 2.834387 3.131821 0.000000 3.017206 3.755282 4.174060 2.998759 2.014356 2.554648 2.172402 3.254722 1.537340 6.048717 5.651993 3.479480 4.080971 5.508355 2.763017 3.686906 3.261399 2.995206 3.006736 0.969172 0.000000 4.599057 5.218475 5.678182 3.499774 4.526195 5.345978 3.353151 3.069272 1.852188 5.851776 5.090572 5.677422 5.920482 5.800634 5.196408 2.880413 2.894820 3.891939 4.507572 2.823230 3.192025 0.000000 4.165291 4.591681 5.294434 3.028833 4.327379 5.125110 3.942867 3.541666 2.228055 5.465598 4.649609 5.903302 6.087963 5.398888 5.304280 3.185019 2.930374 4.503192 4.972615 3.151534 3.290492 0.962550 0.000000 4.348177 5.176875 5.243761 3.168370 4.339016 5.238348 3.016286 2.226091 2.152908 5.171301 4.467555 5.132328 5.262868 5.168649 4.751181 1.932372 2.090664 3.341150 3.934442 3.011480 3.250355 0.973212 1.521687 0.000000 4.070227 5.326235 3.171114 4.277487 4.169216 4.647614 4.955687 4.033624 6.125337 3.834902 4.373147 2.746073 1.771059 3.328402 3.042807 4.148778 3.852382 4.434856 3.681482 5.973486 5.347076 6.620871 6.657721 5.843210 0.000000 4.204862 5.495826 3.435832 4.081259 4.440291 5.075256 4.824129 3.535237 5.928097 3.306954 3.791093 3.193055 2.273547 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1.541108 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:-.4174,1.771,.2506;-.5355,3.157,.0186;-1.741,1.2729,.5625;-.0199,1.1251,-.9566;.5343,1.4583,1.2833;.5407,2.1289,1.9768;2.6552,-1.1899,.8653;1.2247,-1.8024,-.5182;3.1214,.4714,-.4759;-3.0809,.1234,-1.7029;-2.713,.5033,-2.5107;.1943,-1.0121,2.6213;-.6832,-1.2913,2.2846;-2.6373,.6021,-.9827;.3223,-.134,2.2079;.7493,-1.531,-1.3382;.4232,-.6358,-1.1403;2.1783,-2.0376,.9832;1.4654,-1.8022,1.618;3.1318,.5918,.495;2.2507,.9515,.718;3.0263,-.0862,-2.2597;2.6632,.6454,-2.7747;2.2627,-.6752,-2.0934;-2.3282,-1.4311,1.4922;-2.1907,-1.8727,.6254;-2.3112,-.4878,1.2692;-1.9413,-2.3862,-1.111;-.9842,-2.2115,-1.2169;-2.366,-1.5637,-1.4311; 0.4923627 0.3996755 0.3565093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 400 400 401 401 MxSgAt= 30 MxSgA2= 30. 1 -4.28405130e-01 1.79450914e+00 -1.16958314e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.008401679 -0.001228363 -0.000591392 -0.006994536 -0.009796933 -0.000376132 -0.002970881 0.010070157 -0.006023731 0.001033064 0.005793407 0.009304337 0.005388460 0.000483763 0.000927933 -0.001066584 -0.001175075 -0.001179930 0.000181893 -0.002552898 0.000780368 0.000248211 0.000464646 0.000442933 -0.000887860 0.000310597 0.002610544 -0.000942285 0.004027491 -0.000034737 -0.000038084 -0.001818412 0.003441491 0.003254561 0.000816292 -0.001649168 -0.000801864 0.001628149 -0.000574190 0.001554692 -0.004077979 -0.004201449 -0.003173484 -0.003700142 0.001771769 0.000494575 0.002004880 0.001716334 -0.003622939 -0.003284836 -0.002232933 0.002380962 0.001790393 0.001114822 -0.000018949 0.000212214 -0.001724978 0.003392385 -0.000700702 0.000333764 -0.004258880 0.000754199 -0.004600697 0.002293697 -0.001720604 0.001125346 -0.003166356 -0.001945529 0.000607312 0.000419137 0.004160352 -0.001590678 0.002024073 0.001821590 -0.002140569 -0.000092606 0.001318368 0.001426531 -0.003414374 -0.003909117 -0.000301781 0.000736705 0.002885335 -0.000879231 0.002478758 -0.002307448 0.002461629 -0.002833170 -0.000323796 0.000036483 0.010070157 0.003111052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59453757390 -1012.59453809640 -0.000000522500 -1012.59453809161 0.000000004783 -1012.59453810526 -0.000000013649 -1012.59453810536 -0.000000000095 -1012.59453810537 -0.000000000012 -1012.59453811 6 1.009313032667e+03 -4.561129062859e+03 1.466630358747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30696.100S Tue Aug 1 18:56:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.005981 -0.435384 -0.487488 -0.502089 -0.837262 0.320192 0.358986 0.453749 0.398333 -0.600690 0.300359 -0.787053 0.404111 0.312433 0.373126 -0.797797 0.331710 -0.803453 0.403717 -0.774106 0.382829 -0.673456 0.303294 0.365974 -0.739233 0.428847 0.310238 -0.805458 0.402684 0.386905 -1.00000 -24.64547 -24.64539 -24.63822 -19.12971 -19.12479 -19.12069 -19.11918 -19.11689 -19.11180 -19.11124 -19.11009 -19.10982 -6.85399 -1.19706 -1.15470 -1.15111 -1.02187 -1.01888 -1.01318 -1.00997 -1.00654 -1.00126 -0.99690 -0.99059 -0.98514 -0.57656 -0.53924 -0.53558 -0.53208 -0.52918 -0.52577 -0.51984 -0.51767 -0.51491 -0.51328 -0.49754 -0.49123 -0.43535 -0.42827 -0.41762 -0.41528 -0.41010 -0.40782 -0.40302 -0.39993 -0.39917 -0.39188 -0.38837 -0.38301 -0.38029 -0.36893 -0.35400 -0.32549 -0.32462 -0.32065 -0.31945 -0.31629 -0.31541 -0.31252 -0.31080 -0.30759 -0.00424 0.02171 0.02560 0.03056 0.06926 0.07210 0.07815 0.08149 0.09266 0.11386 0.12083 0.12451 0.12843 0.13119 0.13588 0.14002 0.14165 0.15505 0.16276 0.16681 0.17003 0.17776 0.18154 0.18476 0.18757 0.18896 0.19941 0.20869 0.21376 0.21765 0.22294 0.22599 0.23089 0.23719 0.24314 0.24874 0.25009 0.25393 0.25533 0.26349 0.26690 0.26998 0.27292 0.27371 0.28286 0.28381 0.28861 0.29281 0.29805 0.30057 0.31051 0.31425 0.32133 0.32951 0.33583 0.35124 0.36151 0.37070 0.39150 0.40037 0.40397 0.41970 0.43825 0.44707 0.46160 0.47041 0.48777 0.49686 0.50180 0.51481 0.52003 0.52917 0.53555 0.54493 0.54920 0.55604 0.56602 0.56837 0.57783 0.58387 0.59237 0.59369 0.60786 0.62815 0.62878 0.64992 0.65300 0.66869 0.67971 0.68874 0.69439 0.70650 0.73185 0.80718 0.95664 0.96021 0.96281 0.97113 0.97627 0.98377 0.99552 0.99929 1.00974 1.02623 1.03039 1.03550 1.03892 1.04760 1.05727 1.06512 1.07187 1.07936 1.08861 1.09414 1.10709 1.11362 1.11732 1.12084 1.13872 1.15165 1.17798 1.18328 1.20147 1.24444 1.25231 1.26381 1.26469 1.27758 1.28284 1.30250 1.30907 1.32033 1.33036 1.33630 1.35176 1.36153 1.36615 1.37208 1.38161 1.38957 1.39402 1.40603 1.41710 1.42598 1.43246 1.43886 1.44392 1.45442 1.46795 1.47671 1.48710 1.49834 1.51503 1.52458 1.52832 1.54751 1.54860 1.56113 1.56935 1.58190 1.59537 1.61037 1.62241 1.63985 1.65131 1.66224 1.68313 1.69319 1.69967 1.71259 1.74055 1.75194 1.76304 1.77224 1.78999 1.81918 1.82222 1.84720 2.00975 2.03819 2.04707 2.07082 2.07959 2.11529 2.16828 2.18010 2.22504 2.23208 2.26226 2.28674 2.30847 2.32674 2.32798 2.35307 2.37516 2.39239 2.40943 2.42231 2.43464 2.46741 2.49617 2.58701 2.61980 2.66252 2.68605 2.69771 2.70079 2.71094 2.71376 2.72323 2.74298 2.74926 2.76340 2.78050 2.80314 2.81469 2.83047 2.84636 3.06818 3.08133 3.08854 3.09445 3.10266 3.11714 3.12614 3.12829 3.13648 3.14084 3.14683 3.15755 3.16268 3.17044 3.17282 3.18149 3.18618 3.21763 3.24279 3.30790 3.31735 3.34626 3.34850 3.35097 3.36463 3.37520 3.40072 3.53358 3.68175 3.68859 3.70414 3.73269 3.73667 3.76768 3.77978 3.78960 3.80416 3.80866 3.81661 3.83210 3.84808 3.86541 3.87607 3.89161 3.90551 3.92431 3.92964 3.93570 3.94719 3.95533 3.95756 3.96160 3.97274 3.98033 4.09895 4.21530 4.22815 4.35580 4.65617 4.66588 5.01407 5.02520 5.03563 5.04575 5.04910 5.06939 5.07620 5.11623 5.19408 5.31566 5.35438 5.37367 5.39838 5.42563 5.43558 5.45030 5.47961 5.49787 5.58117 5.63679 5.67036 5.70725 5.71816 5.73678 5.74564 5.75451 5.79312 6.33269 6.34836 6.39389 6.43872 6.44874 6.47162 6.52422 6.64195 6.67386 14.55733 49.88503 49.89205 49.91266 49.91928 49.93095 49.94408 49.94777 49.96172 49.98471 66.84525 66.85769 66.86167 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 1.004784 -0.412557 -0.490788 -0.477363 -0.832156 0.332141 0.355187 0.425764 0.396707 -0.655014 0.308409 -0.782100 0.382344 0.319728 0.387086 -0.771251 0.319843 -0.781912 0.392258 -0.792499 0.404594 -0.684315 0.302708 0.366129 -0.722595 0.395658 0.314723 -0.802279 0.402900 0.393864 -1.00000 -4.07138997e-01 2.33797610e+00 -1.46098687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0348 5.9425 -3.7135 7.0834 -133.8882 -118.3117 -93.5254 -0.2382 0.5195 3.3932 -18.6464 -3.0700 21.7163 -0.2382 0.5195 3.3932 -44.8839 31.8877 -61.4395 17.6431 49.4962 -6.2217 -9.9660 64.7791 7.9761 3.0169 -2664.3148 -1625.9329 -1132.2887 -58.0515 -2.7460 2.6149 9.3155 50.9569 28.5467 -692.7256 -602.9246 -423.3566 -22.7113 -35.7227 6.7727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5945381 3.876E-9 6.276E-5 -4.4461666,-4.7704993,9.2166658,2.1119011,-10.4851499,7.5794286 C01 [X(B1F3H17O9)] -2.260798 -1.4697157 0.7036371 0.000194527 -0.000061485 0.000081742 0.000029920 0.000043882 0.000021869 -0.000021178 0.000028904 -0.000049943 -0.000007655 -0.000060488 -0.000083637 -0.000193652 0.000031498 -0.000010990 0.000058625 0.000007710 0.000017067 0.000016660 0.000050894 -0.000013102 -0.000073773 0.000014796 0.000031550 0.000017740 -0.000005271 -0.000030774 -0.000017169 -0.000209938 -0.000078878 0.000055758 0.000060009 -0.000006781 -0.000103069 -0.000041950 -0.000010826 0.000084735 -0.000000049 0.000035978 -0.000036632 0.000148524 0.000055826 0.000014185 0.000014451 -0.000004069 0.000061736 0.000058032 -0.000008257 0.000011130 -0.000072573 -0.000017510 -0.000034986 -0.000022557 -0.000038315 0.000032815 0.000023819 0.000047228 -0.000019727 0.000035191 -0.000002223 0.000053266 -0.000019886 0.000046736 0.000118939 0.000041386 -0.000027336 0.000037200 0.000035629 0.000014741 -0.000188428 -0.000061248 0.000023996 -0.000100159 -0.000009026 0.000029964 0.000013775 -0.000059716 -0.000043000 0.000033071 0.000027001 -0.000015740 -0.000048897 -0.000092391 0.000064914 0.000012630 0.000083432 -0.000045206 -0.000001387 0.000011417 0.000014974 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9927;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization acidity/ CONF11 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:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9926;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; Optimization acidity/ CONF11 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/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 12 12 12 13 16 16 16 18 20 22 22 25 25 26 28 28 2 3 4 5 17 6 15 21 18 20 16 18 20 22 11 14 30 13 15 19 25 17 24 29 19 21 23 24 26 27 28 29 30 1.4102 1.4482 1.4257 1.4387 1.825 0.9646 1.8535 1.8768 0.9797 1.8811 0.9859 1.7941 0.9784 1.8714 0.9656 0.9719 1.8524 0.9804 0.9789 1.8018 1.8312 0.9731 1.8955 1.8662 0.9832 0.9775 0.9655 0.9787 0.9825 0.9695 1.8277 0.9787 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 15 11 11 14 13 13 15 8 8 8 17 17 24 7 7 8 7 7 9 9 9 23 16 13 13 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 17 6 15 21 15 21 21 14 30 30 15 19 19 17 24 29 24 29 29 8 19 19 9 21 21 23 24 24 22 26 27 27 29 30 30 107.2751 109.225 112.7753 106.3364 112.0429 108.957 126.1607 111.6701 117.9742 116.5819 103.8453 113.4657 91.3129 104.6104 109.5152 99.4242 103.1445 108.3716 93.7821 104.2212 94.0505 107.0671 86.1777 90.623 158.7695 92.5568 102.9157 97.0955 94.3671 94.3213 105.193 107.5626 93.268 104.6734 164.2405 106.8791 90.548 103.4094 100.7269 90.8871 103.8166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 18 16 20 12 5 4 12 5 25 16 10 18 16 20 12 5 4 12 5 25 16 10 7 8 9 13 15 17 19 21 26 29 30 7 8 9 13 15 17 19 21 26 29 30 20 18 22 25 12 16 18 20 28 28 28 20 18 22 25 12 16 18 20 28 28 28 3 1 1 1 7 7 4 8 1 3 5 3 1 1 1 7 7 4 8 1 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.6404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5621 180.8709 167.2437 177.9238 180.4842 169.1578 176.5149 170.923 169.0155 170.1864 183.9397 186.079 190.7875 182.6184 184.5325 188.6735 173.5848 186.1522 185.2132 177.248 174.0125 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 21 21 1 1 6 6 15 15 11 11 14 14 13 13 15 15 15 15 19 19 17 17 24 24 29 29 8 8 17 17 24 24 8 8 19 19 7 7 21 21 8 17 29 9 23 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 16 16 16 12 12 12 12 12 12 20 20 20 20 20 20 28 28 28 28 18 18 18 18 25 25 25 25 18 18 18 18 18 18 28 28 28 28 28 28 20 20 20 20 22 22 22 22 24 24 24 24 24 28 28 28 28 17 17 17 6 15 21 6 15 21 6 15 21 8 24 29 13 19 13 19 13 19 7 9 7 9 7 9 26 29 26 29 7 8 7 8 26 27 26 27 7 19 7 19 7 19 26 30 26 30 26 30 9 21 9 21 23 24 23 24 22 22 22 16 16 29 30 29 30 173.6968 -70.8391 50.1048 34.3732 154.5459 -98.3102 -86.7894 33.3833 140.5272 155.8274 -83.9998 23.144 -34.2047 -125.8392 75.1238 -9.7103 99.4569 114.9628 -135.87 -130.3323 -21.165 -101.6579 -7.0279 124.4538 -140.9161 19.7809 114.411 147.1679 47.477 38.948 -60.7429 130.3526 37.4001 26.634 -66.3186 89.2728 -13.5549 -6.5138 -109.3415 -51.9749 50.9841 34.1913 137.1503 -146.455 -43.4959 43.5625 135.3958 -60.334 31.4993 -131.7662 -39.9329 -34.9544 70.2572 -131.467 -26.2553 142.5742 36.7064 48.8091 -57.0587 -59.5713 44.4392 126.2823 16.809 -92.3009 -16.6681 -120.2733 76.0419 -27.5633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00052 0.00104 0.00125 0.00162 0.00198 0.00237 0.00269 0.00276 0.00313 0.00334 0.00374 0.00432 0.00493 0.00522 0.00541 0.00622 0.00677 0.00731 0.00769 0.00806 0.00862 0.00896 0.00933 0.00939 0.01038 0.01060 0.01110 0.01122 0.01157 0.01209 0.01247 0.01269 0.01304 0.01359 0.01452 0.01491 0.01543 0.01600 0.01641 0.01676 0.01715 0.01868 0.01891 0.02202 0.03127 0.03312 0.03898 0.04609 0.04779 0.05148 0.05283 0.05376 0.05597 0.06357 0.06752 0.07245 0.07739 0.10685 0.11241 0.13415 0.18019 0.20100 0.23513 0.27174 0.35560 0.37898 0.38472 0.40213 0.41325 0.44395 0.45328 0.45360 0.45984 0.46034 0.46663 0.47569 0.48334 0.49123 0.50361 0.51949 0.52548 0.52643 0.52753 Angle between NR and scaled steps= 1.07 degrees. Angle between quadratic step and forces= 83.03 degrees. 1 2 3 0.01416760 0.00032614 0.00000011 0.00032181 0.00010329 0.00010329 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66485 2.73678 2.69427 2.71884 3.44882 1.82289 3.50266 3.54666 1.85141 3.55482 1.86316 3.39035 1.84886 3.53640 1.82471 1.83664 3.50048 1.85278 1.84993 3.40500 3.46053 1.83887 3.58200 3.52663 1.85805 1.84716 1.82445 1.84939 1.85670 1.83211 3.45392 1.84953 1.85083 1.87230 1.90634 1.96830 1.85592 1.95552 1.90166 2.20192 1.94901 2.05904 2.03474 1.81244 1.98035 1.59371 1.82580 1.91140 1.73528 1.80021 1.89144 1.63681 1.81900 1.64149 1.86867 1.50408 1.58167 2.77105 1.61542 1.79622 1.69464 1.64702 1.64622 1.83596 1.87732 1.62783 1.82690 2.86654 1.86539 1.58036 1.80483 1.75802 1.58628 1.81194 2.89097 3.02923 3.15679 2.91895 3.10536 3.15004 2.95236 3.08077 2.98317 2.94988 2.97031 3.21035 3.24769 3.32987 3.18729 3.22070 3.29297 3.02963 3.24897 3.23258 3.09356 3.03709 3.03158 -1.23638 0.87449 0.59992 2.69733 -1.71584 -1.51476 0.58265 2.45266 2.71970 -1.46607 0.40394 -0.59698 -2.19631 1.31116 -0.16948 1.73585 2.00648 -2.37138 -2.27473 -0.36940 -1.77427 -0.12266 2.17213 -2.45945 0.34524 1.99685 2.56856 0.82863 0.67977 -1.06016 2.27508 0.65275 0.46485 -1.15748 1.55810 -0.23658 -0.11369 -1.90837 -0.90713 0.88984 0.59675 2.39372 -2.55612 -0.75915 0.76031 2.36310 -1.05303 0.54977 -2.29975 -0.69696 -0.61007 1.22622 -2.29453 -0.45824 2.48839 0.64065 0.85188 -0.99586 -1.03971 0.77561 2.20404 0.29337 -1.61095 -0.29091 -2.09916 1.32718 -0.48107 -0.00005 0.00007 -0.00009 -0.00016 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 -0.00000 -0.00006 0.00002 -0.00003 0.00001 -0.00006 -0.00017 -0.00003 -0.00004 -0.00005 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 -0.00006 -0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00012 -0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00069 -0.00014 -0.00089 -0.00384 -0.00007 -0.00168 0.00487 -0.00024 0.00272 -0.00015 0.00108 0.00005 -0.00507 -0.00010 -0.00028 0.00027 -0.00030 -0.00002 0.00050 0.00322 0.00015 -0.00548 -0.00266 -0.00013 -0.00034 -0.00023 0.00003 -0.00022 -0.00010 0.00222 -0.00003 -0.00007 -0.00033 -0.00013 0.00025 0.00001 -0.00010 0.00028 -0.00397 0.00057 -0.00035 0.00024 -0.00068 0.00013 -0.00019 0.00034 -0.01200 -0.00266 0.00064 -0.00639 0.00107 0.00003 -0.00363 -0.00467 0.00641 0.00695 0.00704 0.00084 -0.00044 0.00203 -0.00730 0.00039 0.00129 0.02237 0.00731 0.00146 0.00010 -0.00001 -0.00251 -0.00004 -0.00174 -0.00011 -0.00007 -0.00175 0.00176 0.01064 -0.00228 -0.00035 0.00169 -0.00125 0.00183 0.00074 0.00053 -0.00155 0.00094 0.00013 0.00671 0.00120 -0.00295 -0.00232 -0.00100 0.00472 0.00189 -0.00085 0.00278 0.00621 0.00577 0.00581 -0.00581 -0.00653 -0.00685 -0.00549 -0.00621 -0.00653 -0.00562 -0.00634 -0.00666 -0.00387 -0.00235 -0.00692 0.00332 -0.00277 0.00338 -0.00271 0.00314 -0.00295 0.00291 -0.00476 0.00105 -0.00662 0.00239 -0.00528 -0.00441 -0.00293 -0.00034 0.00115 0.00821 0.00729 0.00778 0.00686 -0.00286 -0.00181 -0.00301 -0.00195 0.00150 0.00125 0.00748 0.00723 -0.00555 -0.00580 0.00202 0.00173 -0.00016 -0.00046 -0.02871 -0.02900 -0.00670 -0.00551 -0.00870 -0.00752 0.04344 0.03511 0.04655 0.03822 0.10563 0.10621 0.13930 -0.12318 -0.14894 -0.00206 -0.00192 -0.00459 -0.00446 -0.00022 0.00069 -0.00016 -0.00087 -0.00384 -0.00007 -0.00163 0.00492 -0.00027 0.00270 -0.00018 0.00106 0.00008 -0.00505 -0.00010 -0.00028 0.00027 -0.00029 0.00003 0.00050 0.00323 0.00014 -0.00556 -0.00266 -0.00014 -0.00029 -0.00023 -0.00005 -0.00020 -0.00010 0.00223 -0.00004 -0.00007 -0.00034 -0.00010 0.00023 0.00001 -0.00005 0.00024 -0.00399 0.00057 -0.00038 0.00024 -0.00066 0.00011 -0.00015 0.00030 -0.01201 -0.00267 0.00066 -0.00642 0.00108 0.00003 -0.00376 -0.00471 0.00620 0.00696 0.00702 0.00085 -0.00045 0.00203 -0.00729 0.00042 0.00124 0.02245 0.00658 0.00124 -0.00069 0.00000 -0.00250 -0.00005 -0.00176 -0.00012 -0.00007 -0.00161 0.00176 0.01043 -0.00227 -0.00035 0.00166 -0.00133 0.00169 0.00071 0.00053 -0.00155 0.00100 0.00019 0.00696 0.00118 -0.00296 -0.00221 -0.00106 0.00478 0.00191 -0.00083 0.00278 0.00625 0.00581 0.00588 -0.00581 -0.00653 -0.00682 -0.00549 -0.00621 -0.00650 -0.00562 -0.00634 -0.00663 -0.00387 -0.00214 -0.00693 0.00333 -0.00278 0.00338 -0.00273 0.00314 -0.00297 0.00292 -0.00478 0.00104 -0.00665 0.00237 -0.00533 -0.00440 -0.00290 -0.00037 0.00114 0.00820 0.00729 0.00776 0.00684 -0.00286 -0.00180 -0.00303 -0.00197 0.00153 0.00128 0.00725 0.00700 -0.00552 -0.00578 0.00202 0.00171 -0.00014 -0.00045 -0.02867 -0.02898 -0.00667 -0.00552 -0.00866 -0.00752 0.04350 0.03520 0.04671 0.03840 0.10563 0.10619 0.13933 -0.12318 -0.14884 -0.00206 -0.00192 -0.00460 -0.00446 2.66462 2.73747 2.69411 2.71797 3.44498 1.82282 3.50104 3.55158 1.85115 3.55752 1.86299 3.39141 1.84894 3.53135 1.82461 1.83636 3.50075 1.85248 1.84997 3.40550 3.46376 1.83901 3.57643 3.52396 1.85790 1.84687 1.82423 1.84934 1.85650 1.83201 3.45616 1.84949 1.85077 1.87196 1.90623 1.96853 1.85593 1.95546 1.90190 2.19793 1.94958 2.05866 2.03498 1.81178 1.98046 1.59356 1.82609 1.89939 1.73261 1.80087 1.88502 1.63788 1.81903 1.63773 1.86397 1.51029 1.58863 2.77807 1.61627 1.79577 1.69666 1.63972 1.64664 1.83720 1.89977 1.63442 1.82813 2.86584 1.86540 1.57786 1.80479 1.75626 1.58616 1.81187 2.88936 3.03099 3.16722 2.91668 3.10501 3.15170 2.95103 3.08246 2.98387 2.95041 2.96876 3.21135 3.24788 3.33683 3.18847 3.21773 3.29076 3.02856 3.25375 3.23449 3.09273 3.03987 3.03784 -1.23056 0.88038 0.59411 2.69081 -1.72265 -1.52026 0.57644 2.44616 2.71408 -1.47241 0.39731 -0.60085 -2.19844 1.30423 -0.16614 1.73307 2.00986 -2.37411 -2.27159 -0.37237 -1.77135 -0.12743 2.17317 -2.46610 0.34761 1.99152 2.56416 0.82573 0.67940 -1.05902 2.28328 0.66004 0.47261 -1.15064 1.55525 -0.23838 -0.11671 -1.91034 -0.90560 0.89112 0.60401 2.40073 -2.56164 -0.76492 0.76233 2.36482 -1.05317 0.54932 -2.32843 -0.72594 -0.61674 1.22070 -2.30320 -0.46576 2.53189 0.67585 0.89859 -0.95746 -0.93408 0.88180 2.34337 0.17019 -1.75979 -0.29297 -2.10108 1.32258 -0.48553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000031 0.110299 0.014175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.374033e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1072.6145000644 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) -0.0335785049 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410175 0.000000 1.448244 2.301946 0.000000 1.425745 2.312013 2.300377 0.000000 1.438746 2.372640 2.394033 2.331415 0.000000 2.006358 2.459614 2.817676 3.150642 0.964631 0.000000 4.311179 5.458314 5.048208 3.979320 3.418517 4.089128 0.000000 4.007129 5.289764 4.406923 3.211117 3.788718 4.706101 2.082179 0.000000 3.839258 4.563924 5.036241 3.244395 3.280480 3.927149 2.185440 2.961269 0.000000 3.691258 4.318020 2.871997 3.306080 4.875405 5.538757 6.420581 4.863211 6.332093 0.000000 3.808197 4.263926 3.313853 3.170941 5.084526 5.776413 6.563770 4.979208 6.179175 0.965595 0.000000 3.706790 4.968724 3.633952 4.173146 2.830047 3.225099 3.028469 3.397521 4.512389 5.542106 6.089923 0.000000 3.685871 4.994397 3.264962 4.096848 3.169486 3.645603 3.628981 3.428825 5.020159 4.863149 5.507820 0.980447 0.000000 2.795632 3.456532 1.908082 2.669261 3.990902 4.603169 5.885348 4.573026 5.782424 0.971906 1.533109 4.859264 4.251899 0.000000 2.829731 4.044711 2.990680 3.422982 1.853529 2.285128 2.891444 3.321119 3.924874 5.190599 5.646698 0.978942 1.534972 4.413727 0.000000 3.845664 5.046636 4.204306 2.791413 3.981796 4.942377 2.933310 0.985944 3.221791 4.188169 4.183434 4.031792 3.903071 4.018158 3.835254 0.000000 2.904167 4.080091 3.350560 1.825037 3.204941 4.168118 3.051485 1.546082 2.991288 3.629264 3.607147 3.787317 3.658311 3.305095 3.387126 0.973086 0.000000 4.666929 5.939600 5.147606 4.312482 3.874848 4.585687 0.979726 1.794096 3.051771 6.288441 6.526036 2.769797 3.230909 5.832915 2.927249 2.772639 3.091062 0.000000 4.264130 5.581693 4.566354 4.171788 3.407374 4.054284 1.535333 2.149728 3.506598 5.950211 6.310403 1.801847 2.306843 5.419989 2.106581 3.053776 3.170945 0.983236 0.000000 3.747978 4.500709 4.920686 3.510690 2.849422 3.357396 1.881129 3.224176 0.978375 6.606677 6.573021 3.965201 4.615474 5.955363 3.369645 3.680080 3.393798 2.839174 3.125589 0.000000 2.830018 3.621630 4.007714 2.826717 1.876809 2.427910 2.184309 3.188247 1.553684 5.913818 5.938424 3.421645 4.011533 5.187243 2.667845 3.556021 3.051721 3.001751 3.001673 0.977476 0.000000 4.648689 5.328686 5.704328 3.527691 4.598748 5.388174 3.334946 3.037080 1.871383 6.136150 5.774988 5.718624 5.988594 5.846443 5.222485 2.849800 2.886454 3.878600 4.518660 2.838895 3.247356 0.000000 4.462056 4.933767 5.561281 3.276383 4.654051 5.411272 4.076489 3.626608 2.350436 5.866582 5.384626 6.161160 6.367500 5.595422 5.560041 3.234662 3.054602 4.642708 5.169257 3.303509 3.530252 0.965460 0.000000 4.319949 5.193866 5.184488 3.121504 4.352213 5.233998 3.028711 2.197513 2.160705 5.417081 5.130409 5.159546 5.312676 5.184139 4.749748 1.895511 2.072182 3.365791 3.959875 3.010093 3.248200 0.978654 1.539011 0.000000 3.930187 5.141583 2.919036 4.225987 4.072675 4.597686 5.028483 4.099147 6.098430 3.632020 4.462485 2.795214 1.831235 3.217857 3.036367 4.182388 3.890047 4.575557 3.813740 5.907447 5.219478 6.675069 6.887116 5.874046 0.000000 4.069621 5.329675 3.178179 4.025115 4.353691 5.029847 4.899677 3.602500 5.909810 3.193333 3.969044 3.226859 2.315945 2.984924 3.441299 3.551914 3.388160 4.386769 3.789090 5.866824 5.264152 6.223548 6.439063 5.353359 0.982525 0.000000 3.118685 4.242799 1.981018 3.578488 3.447439 3.934578 5.032095 4.174472 5.786075 3.130334 3.928301 2.894959 2.080224 2.522904 2.818092 4.153782 3.647522 4.758163 4.014010 5.602804 4.815285 6.411231 6.510155 5.680075 0.969509 1.532030 0.000000 4.632353 5.829112 4.028536 4.005553 5.161563 6.006662 5.144412 3.273566 5.848092 2.819013 3.302115 4.514290 3.783011 3.070900 4.605552 2.832414 2.942007 4.634491 4.403845 6.097857 5.662054 5.593481 5.758489 4.643957 2.799702 1.827737 3.066907 0.000000 4.281977 5.527008 3.984940 3.482819 4.693026 5.600290 4.315598 2.352628 4.960095 3.175543 3.468859 4.190382 3.632845 3.271660 4.213335 1.866210 2.114031 3.856423 3.768884 5.265925 4.920688 4.657062 4.887914 3.697348 3.123258 2.228103 3.303486 0.978727 0.000000 4.212646 5.266660 3.522999 3.599897 4.991338 5.805021 5.534127 3.712703 5.930116 1.852374 2.357685 4.825138 4.088109 2.228335 4.744885 3.116922 2.953865 5.167664 4.902433 6.211487 5.679804 5.652186 5.654997 4.759551 2.926601 2.086939 2.907318 0.979418 1.541108 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:-.4174,1.771,.2506;-.5355,3.157,.0186;-1.741,1.2729,.5625;-.0199,1.1251,-.9566;.5343,1.4583,1.2833;.5407,2.1289,1.9768;2.6552,-1.1899,.8653;1.2247,-1.8024,-.5182;3.1214,.4714,-.4759;-3.0809,.1234,-1.7029;-2.713,.5033,-2.5107;.1943,-1.0121,2.6213;-.6832,-1.2913,2.2846;-2.6373,.6021,-.9827;.3223,-.134,2.2079;.7493,-1.531,-1.3382;.4232,-.6358,-1.1403;2.1783,-2.0376,.9832;1.4654,-1.8022,1.618;3.1318,.5918,.495;2.2507,.9515,.718;3.0263,-.0862,-2.2597;2.6632,.6454,-2.7747;2.2627,-.6752,-2.0934;-2.3282,-1.4311,1.4922;-2.1907,-1.8727,.6254;-2.3112,-.4878,1.2692;-1.9413,-2.3862,-1.111;-.9842,-2.2115,-1.2169;-2.366,-1.5637,-1.4311; 0.4923627 0.3996755 0.3565093 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= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59453810538 -1012.59453811 1 1.009313029480e+03 -4.561129063711e+03 1.466630362785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.53D+01 1.23D+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= 2.31D+00 1.73D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.24D-02 1.86D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.90D-04 9.46D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-07 4.18D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.26D-10 1.81D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.58D-13 6.18D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.86D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.566 0.884 118.293 -0.572 0.017 118.786 110.880 0.759 111.847 -0.914 -0.269 110.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9786.300S Tue Aug 1 19:16:48 2023 -24.64547 -24.64539 -24.63822 -19.12971 -19.12479 -19.12069 -19.11918 -19.11689 -19.11180 -19.11124 -19.11009 -19.10982 -6.85399 -1.19706 -1.15470 -1.15111 -1.02187 -1.01888 -1.01318 -1.00997 -1.00654 -1.00126 -0.99690 -0.99059 -0.98514 -0.57656 -0.53924 -0.53558 -0.53208 -0.52918 -0.52577 -0.51984 -0.51767 -0.51491 -0.51328 -0.49754 -0.49123 -0.43535 -0.42827 -0.41762 -0.41528 -0.41010 -0.40782 -0.40302 -0.39993 -0.39917 -0.39188 -0.38837 -0.38301 -0.38029 -0.36893 -0.35400 -0.32549 -0.32462 -0.32065 -0.31945 -0.31629 -0.31541 -0.31252 -0.31080 -0.30759 -0.00424 0.02171 0.02560 0.03056 0.06926 0.07210 0.07815 0.08149 0.09266 0.11386 0.12083 0.12451 0.12843 0.13119 0.13588 0.14002 0.14165 0.15505 0.16276 0.16681 0.17003 0.17776 0.18154 0.18476 0.18757 0.18896 0.19941 0.20869 0.21376 0.21765 0.22294 0.22599 0.23089 0.23719 0.24314 0.24874 0.25009 0.25393 0.25533 0.26349 0.26690 0.26998 0.27292 0.27371 0.28286 0.28381 0.28861 0.29281 0.29805 0.30057 0.31051 0.31425 0.32133 0.32951 0.33583 0.35124 0.36151 0.37070 0.39150 0.40037 0.40397 0.41970 0.43825 0.44707 0.46160 0.47041 0.48777 0.49686 0.50180 0.51481 0.52003 0.52917 0.53555 0.54493 0.54920 0.55604 0.56602 0.56837 0.57783 0.58387 0.59237 0.59369 0.60786 0.62815 0.62878 0.64992 0.65300 0.66869 0.67971 0.68874 0.69439 0.70650 0.73185 0.80718 0.95664 0.96021 0.96281 0.97113 0.97627 0.98377 0.99552 0.99929 1.00974 1.02623 1.03039 1.03550 1.03892 1.04760 1.05727 1.06512 1.07187 1.07936 1.08861 1.09414 1.10709 1.11362 1.11732 1.12084 1.13872 1.15165 1.17798 1.18328 1.20147 1.24444 1.25231 1.26381 1.26469 1.27758 1.28284 1.30250 1.30907 1.32033 1.33036 1.33630 1.35176 1.36153 1.36615 1.37208 1.38161 1.38957 1.39402 1.40603 1.41710 1.42598 1.43246 1.43886 1.44392 1.45442 1.46795 1.47671 1.48710 1.49834 1.51503 1.52458 1.52832 1.54751 1.54860 1.56113 1.56935 1.58190 1.59537 1.61037 1.62241 1.63985 1.65131 1.66224 1.68313 1.69319 1.69967 1.71259 1.74055 1.75194 1.76304 1.77224 1.78999 1.81918 1.82222 1.84720 2.00975 2.03819 2.04707 2.07082 2.07959 2.11529 2.16828 2.18010 2.22504 2.23208 2.26226 2.28674 2.30847 2.32674 2.32798 2.35307 2.37516 2.39239 2.40943 2.42231 2.43464 2.46741 2.49617 2.58701 2.61980 2.66252 2.68605 2.69771 2.70079 2.71094 2.71376 2.72323 2.74298 2.74926 2.76340 2.78050 2.80314 2.81469 2.83047 2.84636 3.06818 3.08133 3.08854 3.09445 3.10266 3.11714 3.12614 3.12829 3.13648 3.14084 3.14683 3.15755 3.16268 3.17044 3.17282 3.18149 3.18618 3.21763 3.24279 3.30790 3.31735 3.34626 3.34850 3.35097 3.36463 3.37520 3.40072 3.53358 3.68175 3.68859 3.70414 3.73269 3.73667 3.76768 3.77978 3.78960 3.80416 3.80866 3.81661 3.83210 3.84808 3.86541 3.87607 3.89161 3.90551 3.92431 3.92964 3.93570 3.94719 3.95533 3.95756 3.96160 3.97274 3.98033 4.09895 4.21530 4.22815 4.35580 4.65617 4.66588 5.01407 5.02520 5.03563 5.04575 5.04910 5.06939 5.07620 5.11623 5.19408 5.31566 5.35438 5.37367 5.39838 5.42563 5.43558 5.45030 5.47961 5.49787 5.58117 5.63679 5.67036 5.70725 5.71816 5.73678 5.74564 5.75451 5.79312 6.33269 6.34836 6.39389 6.43872 6.44874 6.47162 6.52422 6.64195 6.67386 14.55733 49.88503 49.89205 49.91266 49.91928 49.93095 49.94408 49.94777 49.96172 49.98471 66.84525 66.85769 66.86167 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 1.004785 -0.412557 -0.490788 -0.477363 -0.832156 0.332141 0.355187 0.425764 0.396707 -0.655014 0.308409 -0.782100 0.382344 0.319728 0.387086 -0.771251 0.319843 -0.781912 0.392258 -0.792499 0.404594 -0.684315 0.302708 0.366129 -0.722595 0.395658 0.314723 -0.802279 0.402900 0.393864 -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 1.004785 -0.412557 -0.490788 -0.477363 -0.500015 -0.026877 -0.012670 -0.025644 -0.034467 0.008803 -0.015478 -0.012214 -0.005515 -1.00000 -4.07138831e-01 2.33797614e+00 -1.46098689e+00 1.19566278e+02 8.83949442e-01 1.18292690e+02 -5.71605679e-01 1.72542654e-02 1.18786211e+02 -12.8600 -1.4177 -0.0005 -0.0001 0.0004 9.9230 29.3873 40.7478 44.7416 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 28.4451 40.6932 44.5458 51.0754 56.1209 66.1254 67.4129 70.0859 73.0576 85.5543 104.9486 135.6544 141.1246 157.6727 158.2100 173.4586 176.2240 183.0420 189.7280 195.8589 204.8609 211.7460 228.2706 238.3973 252.6386 260.3336 265.2392 325.3337 343.3245 351.2786 369.3941 395.4643 447.8085 472.5269 479.4461 495.0058 499.3233 510.7676 518.0398 521.5895 553.2300 565.7524 581.1393 615.4414 642.2292 645.3806 674.5960 721.0379 724.4526 737.4862 745.5778 774.4632 786.9633 812.1605 882.3355 888.9132 917.0247 1046.9153 1136.5508 1613.5465 1616.5311 1633.7487 1650.5988 1654.2914 1660.2853 1664.6840 1680.5881 3354.1928 3419.9544 3432.9140 3484.6365 3497.2223 3514.9895 3516.6172 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5945381 9.83E-10 6.276E-5 0.2237468 0.2501256 -1012.3444125 -1012.3434683 -1012.4270891 -4.4461661,-4.7705005,9.2166666,2.1119011,-10.485149,7.5794285 C01 [X(B1F3H17O9)] -2.2607979 -1.4697159 0.7036372 2.4532353 -0.1132792 -0.0439747 -0.1043949 2.3850892 0.056365 -0.0039705 -0.0014547 2.2190993 -1.0209064 -0.3721485 0.0052182 -0.371 -1.0107674 -0.0377808 -0.0162557 -0.0269437 -0.5910862 -0.8018638 0.2551915 -0.0896267 0.2626928 -1.2468891 0.2826776 -0.0771636 0.2843386 -0.8609309 -0.6885301 -0.0717322 -0.0804456 -0.0694418 -0.7795759 -0.3232902 -0.0849118 -0.2853598 -1.2431907 -1.5402157 0.1772745 0.1796728 0.1409184 -1.0282872 0.0798126 0.1544882 0.1007614 -0.9975948 0.3694492 -0.0444087 -0.0555984 -0.0083058 0.4012159 -0.0444642 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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:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9927;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; 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:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9926;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; 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/ CONF11 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 1072.6145000644 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) -0.0335785049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410175 0.000000 1.448244 2.301946 0.000000 1.425745 2.312013 2.300377 0.000000 1.438746 2.372640 2.394033 2.331415 0.000000 2.006358 2.459614 2.817676 3.150642 0.964631 0.000000 4.311179 5.458314 5.048208 3.979320 3.418517 4.089128 0.000000 4.007129 5.289764 4.406923 3.211117 3.788718 4.706101 2.082179 0.000000 3.839258 4.563924 5.036241 3.244395 3.280480 3.927149 2.185440 2.961269 0.000000 3.691258 4.318020 2.871997 3.306080 4.875405 5.538757 6.420581 4.863211 6.332093 0.000000 3.808197 4.263926 3.313853 3.170941 5.084526 5.776413 6.563770 4.979208 6.179175 0.965595 0.000000 3.706790 4.968724 3.633952 4.173146 2.830047 3.225099 3.028469 3.397521 4.512389 5.542106 6.089923 0.000000 3.685871 4.994397 3.264962 4.096848 3.169486 3.645603 3.628981 3.428825 5.020159 4.863149 5.507820 0.980447 0.000000 2.795632 3.456532 1.908082 2.669261 3.990902 4.603169 5.885348 4.573026 5.782424 0.971906 1.533109 4.859264 4.251899 0.000000 2.829731 4.044711 2.990680 3.422982 1.853529 2.285128 2.891444 3.321119 3.924874 5.190599 5.646698 0.978942 1.534972 4.413727 0.000000 3.845664 5.046636 4.204306 2.791413 3.981796 4.942377 2.933310 0.985944 3.221791 4.188169 4.183434 4.031792 3.903071 4.018158 3.835254 0.000000 2.904167 4.080091 3.350560 1.825037 3.204941 4.168118 3.051485 1.546082 2.991288 3.629264 3.607147 3.787317 3.658311 3.305095 3.387126 0.973086 0.000000 4.666929 5.939600 5.147606 4.312482 3.874848 4.585687 0.979726 1.794096 3.051771 6.288441 6.526036 2.769797 3.230909 5.832915 2.927249 2.772639 3.091062 0.000000 4.264130 5.581693 4.566354 4.171788 3.407374 4.054284 1.535333 2.149728 3.506598 5.950211 6.310403 1.801847 2.306843 5.419989 2.106581 3.053776 3.170945 0.983236 0.000000 3.747978 4.500709 4.920686 3.510690 2.849422 3.357396 1.881129 3.224176 0.978375 6.606677 6.573021 3.965201 4.615474 5.955363 3.369645 3.680080 3.393798 2.839174 3.125589 0.000000 2.830018 3.621630 4.007714 2.826717 1.876809 2.427910 2.184309 3.188247 1.553684 5.913818 5.938424 3.421645 4.011533 5.187243 2.667845 3.556021 3.051721 3.001751 3.001673 0.977476 0.000000 4.648689 5.328686 5.704328 3.527691 4.598748 5.388174 3.334946 3.037080 1.871383 6.136150 5.774988 5.718624 5.988594 5.846443 5.222485 2.849800 2.886454 3.878600 4.518660 2.838895 3.247356 0.000000 4.462056 4.933767 5.561281 3.276383 4.654051 5.411272 4.076489 3.626608 2.350436 5.866582 5.384626 6.161160 6.367500 5.595422 5.560041 3.234662 3.054602 4.642708 5.169257 3.303509 3.530252 0.965460 0.000000 4.319949 5.193866 5.184488 3.121504 4.352213 5.233998 3.028711 2.197513 2.160705 5.417081 5.130409 5.159546 5.312676 5.184139 4.749748 1.895511 2.072182 3.365791 3.959875 3.010093 3.248200 0.978654 1.539011 0.000000 3.930187 5.141583 2.919036 4.225987 4.072675 4.597686 5.028483 4.099147 6.098430 3.632020 4.462485 2.795214 1.831235 3.217857 3.036367 4.182388 3.890047 4.575557 3.813740 5.907447 5.219478 6.675069 6.887116 5.874046 0.000000 4.069621 5.329675 3.178179 4.025115 4.353691 5.029847 4.899677 3.602500 5.909810 3.193333 3.969044 3.226859 2.315945 2.984924 3.441299 3.551914 3.388160 4.386769 3.789090 5.866824 5.264152 6.223548 6.439063 5.353359 0.982525 0.000000 3.118685 4.242799 1.981018 3.578488 3.447439 3.934578 5.032095 4.174472 5.786075 3.130334 3.928301 2.894959 2.080224 2.522904 2.818092 4.153782 3.647522 4.758163 4.014010 5.602804 4.815285 6.411231 6.510155 5.680075 0.969509 1.532030 0.000000 4.632353 5.829112 4.028536 4.005553 5.161563 6.006662 5.144412 3.273566 5.848092 2.819013 3.302115 4.514290 3.783011 3.070900 4.605552 2.832414 2.942007 4.634491 4.403845 6.097857 5.662054 5.593481 5.758489 4.643957 2.799702 1.827737 3.066907 0.000000 4.281977 5.527008 3.984940 3.482819 4.693026 5.600290 4.315598 2.352628 4.960095 3.175543 3.468859 4.190382 3.632845 3.271660 4.213335 1.866210 2.114031 3.856423 3.768884 5.265925 4.920688 4.657062 4.887914 3.697348 3.123258 2.228103 3.303486 0.978727 0.000000 4.212646 5.266660 3.522999 3.599897 4.991338 5.805021 5.534127 3.712703 5.930116 1.852374 2.357685 4.825138 4.088109 2.228335 4.744885 3.116922 2.953865 5.167664 4.902433 6.211487 5.679804 5.652186 5.654997 4.759551 2.926601 2.086939 2.907318 0.979418 1.541108 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:-.4174,1.771,.2506;-.5355,3.157,.0186;-1.741,1.2729,.5625;-.0199,1.1251,-.9566;.5343,1.4583,1.2833;.5407,2.1289,1.9768;2.6552,-1.1899,.8653;1.2247,-1.8024,-.5182;3.1214,.4714,-.4759;-3.0809,.1234,-1.7029;-2.713,.5033,-2.5107;.1943,-1.0121,2.6213;-.6832,-1.2913,2.2846;-2.6373,.6021,-.9827;.3223,-.134,2.2079;.7493,-1.531,-1.3382;.4232,-.6358,-1.1403;2.1783,-2.0376,.9832;1.4654,-1.8022,1.618;3.1318,.5918,.495;2.2507,.9515,.718;3.0263,-.0862,-2.2597;2.6632,.6454,-2.7747;2.2627,-.6752,-2.0934;-2.3282,-1.4311,1.4922;-2.1907,-1.8727,.6254;-2.3112,-.4878,1.2692;-1.9413,-2.3862,-1.111;-.9842,-2.2115,-1.2169;-2.366,-1.5637,-1.4311; 0.4923627 0.3996755 0.3565093 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= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59453810535 -1012.59453811 1 1.009313033391e+03 -4.561129063327e+03 1.466630358491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.004785 -0.412557 -0.490788 -0.477363 -0.832156 0.332141 0.355187 0.425764 0.396708 -0.655014 0.308409 -0.782100 0.382344 0.319728 0.387086 -0.771251 0.319843 -0.781912 0.392258 -0.792499 0.404594 -0.684315 0.302708 0.366129 -0.722595 0.395658 0.314723 -0.802279 0.402900 0.393864 -1.00000 -1.0348 5.9425 -3.7135 7.0834 -133.8882 -118.3117 -93.5254 -0.2382 0.5195 3.3932 -18.6464 -3.0700 21.7163 -0.2382 0.5195 3.3932 -44.8839 31.8877 -61.4395 17.6431 49.4962 -6.2217 -9.9660 64.7791 7.9761 3.0169 -2664.3148 -1625.9329 -1132.2887 -58.0515 -2.7460 2.6149 9.3155 50.9569 28.5467 -692.7256 -602.9246 -423.3566 -22.7113 -35.7227 6.7727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5945381 RMSD=1.110e-09 Dipole=-2.260798,-1.4697157,0.7036372 Quadrupole=-4.4461667,-4.7704986,9.2166654,2.1119015,-10.4851503,7.5794286 PG=C01 [X(B1F3H17O9)] 0 -1.0504246799 -1.1994028147 -0.6963648636 0 -2.0027645155 -2.2369409875 -0.7681822662 0 -1.5354941502 -0.1125195336 -1.521472781 0 -1.0010926184 -0.6989523604 0.6377510654 0 0.2677584027 -1.6254547472 -1.0847776926 0 0.2360377997 -2.2876681362 -1.785477545 0 2.9748409701 -0.548627727 0.7036319379 0 1.6680942081 0.9546303365 1.310342875 0 1.7413425412 -1.9603140711 1.8269173316 0 -2.9073759982 1.9194615067 -0.025692433 0 -3.250088132 1.531275441 0.7893128207 0 2.0300846993 0.3821886906 -2.0189842853 0 1.4205316806 1.1453777364 -2.1042092468 0 -2.5212672884 1.1707439719 -0.5104024708 0 1.438317119 -0.3449870717 -1.7372841714 0 0.8009099828 1.1201886612 1.7492819202 0 0.1808705798 0.5329987484 1.2827471738 0 3.1692911243 0.3909816818 0.5056754604 0 2.8550531258 0.4899945772 -0.4207177469 0 2.1469815593 -2.2160030724 0.9740999641 0 1.4521880044 -2.0628566332 0.3038252996 0 1.1285729343 -1.1724703065 3.4099174603 0 0.2319450292 -1.4940420473 3.567279447 0 1.0077565123 -0.2955127448 2.992650251 0 -0.0097840068 2.286055033 -2.184659728 0 -0.0880029752 2.7082882036 -1.3009426233 0 -0.6224070037 1.53656439 -2.130757513 0 -0.4660458845 3.2635118658 0.3988905718 0 0.04369937 2.6113533637 0.921151524 0 -1.3616235382 2.8708033479 0.3442909946 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:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9926;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; 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/ CONF11 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 1072.6145000644 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) -0.0335785049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410175 0.000000 1.448244 2.301946 0.000000 1.425745 2.312013 2.300377 0.000000 1.438746 2.372640 2.394033 2.331415 0.000000 2.006358 2.459614 2.817676 3.150642 0.964631 0.000000 4.311179 5.458314 5.048208 3.979320 3.418517 4.089128 0.000000 4.007129 5.289764 4.406923 3.211117 3.788718 4.706101 2.082179 0.000000 3.839258 4.563924 5.036241 3.244395 3.280480 3.927149 2.185440 2.961269 0.000000 3.691258 4.318020 2.871997 3.306080 4.875405 5.538757 6.420581 4.863211 6.332093 0.000000 3.808197 4.263926 3.313853 3.170941 5.084526 5.776413 6.563770 4.979208 6.179175 0.965595 0.000000 3.706790 4.968724 3.633952 4.173146 2.830047 3.225099 3.028469 3.397521 4.512389 5.542106 6.089923 0.000000 3.685871 4.994397 3.264962 4.096848 3.169486 3.645603 3.628981 3.428825 5.020159 4.863149 5.507820 0.980447 0.000000 2.795632 3.456532 1.908082 2.669261 3.990902 4.603169 5.885348 4.573026 5.782424 0.971906 1.533109 4.859264 4.251899 0.000000 2.829731 4.044711 2.990680 3.422982 1.853529 2.285128 2.891444 3.321119 3.924874 5.190599 5.646698 0.978942 1.534972 4.413727 0.000000 3.845664 5.046636 4.204306 2.791413 3.981796 4.942377 2.933310 0.985944 3.221791 4.188169 4.183434 4.031792 3.903071 4.018158 3.835254 0.000000 2.904167 4.080091 3.350560 1.825037 3.204941 4.168118 3.051485 1.546082 2.991288 3.629264 3.607147 3.787317 3.658311 3.305095 3.387126 0.973086 0.000000 4.666929 5.939600 5.147606 4.312482 3.874848 4.585687 0.979726 1.794096 3.051771 6.288441 6.526036 2.769797 3.230909 5.832915 2.927249 2.772639 3.091062 0.000000 4.264130 5.581693 4.566354 4.171788 3.407374 4.054284 1.535333 2.149728 3.506598 5.950211 6.310403 1.801847 2.306843 5.419989 2.106581 3.053776 3.170945 0.983236 0.000000 3.747978 4.500709 4.920686 3.510690 2.849422 3.357396 1.881129 3.224176 0.978375 6.606677 6.573021 3.965201 4.615474 5.955363 3.369645 3.680080 3.393798 2.839174 3.125589 0.000000 2.830018 3.621630 4.007714 2.826717 1.876809 2.427910 2.184309 3.188247 1.553684 5.913818 5.938424 3.421645 4.011533 5.187243 2.667845 3.556021 3.051721 3.001751 3.001673 0.977476 0.000000 4.648689 5.328686 5.704328 3.527691 4.598748 5.388174 3.334946 3.037080 1.871383 6.136150 5.774988 5.718624 5.988594 5.846443 5.222485 2.849800 2.886454 3.878600 4.518660 2.838895 3.247356 0.000000 4.462056 4.933767 5.561281 3.276383 4.654051 5.411272 4.076489 3.626608 2.350436 5.866582 5.384626 6.161160 6.367500 5.595422 5.560041 3.234662 3.054602 4.642708 5.169257 3.303509 3.530252 0.965460 0.000000 4.319949 5.193866 5.184488 3.121504 4.352213 5.233998 3.028711 2.197513 2.160705 5.417081 5.130409 5.159546 5.312676 5.184139 4.749748 1.895511 2.072182 3.365791 3.959875 3.010093 3.248200 0.978654 1.539011 0.000000 3.930187 5.141583 2.919036 4.225987 4.072675 4.597686 5.028483 4.099147 6.098430 3.632020 4.462485 2.795214 1.831235 3.217857 3.036367 4.182388 3.890047 4.575557 3.813740 5.907447 5.219478 6.675069 6.887116 5.874046 0.000000 4.069621 5.329675 3.178179 4.025115 4.353691 5.029847 4.899677 3.602500 5.909810 3.193333 3.969044 3.226859 2.315945 2.984924 3.441299 3.551914 3.388160 4.386769 3.789090 5.866824 5.264152 6.223548 6.439063 5.353359 0.982525 0.000000 3.118685 4.242799 1.981018 3.578488 3.447439 3.934578 5.032095 4.174472 5.786075 3.130334 3.928301 2.894959 2.080224 2.522904 2.818092 4.153782 3.647522 4.758163 4.014010 5.602804 4.815285 6.411231 6.510155 5.680075 0.969509 1.532030 0.000000 4.632353 5.829112 4.028536 4.005553 5.161563 6.006662 5.144412 3.273566 5.848092 2.819013 3.302115 4.514290 3.783011 3.070900 4.605552 2.832414 2.942007 4.634491 4.403845 6.097857 5.662054 5.593481 5.758489 4.643957 2.799702 1.827737 3.066907 0.000000 4.281977 5.527008 3.984940 3.482819 4.693026 5.600290 4.315598 2.352628 4.960095 3.175543 3.468859 4.190382 3.632845 3.271660 4.213335 1.866210 2.114031 3.856423 3.768884 5.265925 4.920688 4.657062 4.887914 3.697348 3.123258 2.228103 3.303486 0.978727 0.000000 4.212646 5.266660 3.522999 3.599897 4.991338 5.805021 5.534127 3.712703 5.930116 1.852374 2.357685 4.825138 4.088109 2.228335 4.744885 3.116922 2.953865 5.167664 4.902433 6.211487 5.679804 5.652186 5.654997 4.759551 2.926601 2.086939 2.907318 0.979418 1.541108 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:-.4174,1.771,.2506;-.5355,3.157,.0186;-1.741,1.2729,.5625;-.0199,1.1251,-.9566;.5343,1.4583,1.2833;.5407,2.1289,1.9768;2.6552,-1.1899,.8653;1.2247,-1.8024,-.5182;3.1214,.4714,-.4759;-3.0809,.1234,-1.7029;-2.713,.5033,-2.5107;.1943,-1.0121,2.6213;-.6832,-1.2913,2.2846;-2.6373,.6021,-.9827;.3223,-.134,2.2079;.7493,-1.531,-1.3382;.4232,-.6358,-1.1403;2.1783,-2.0376,.9832;1.4654,-1.8022,1.618;3.1318,.5918,.495;2.2507,.9515,.718;3.0263,-.0862,-2.2597;2.6632,.6454,-2.7747;2.2627,-.6752,-2.0934;-2.3282,-1.4311,1.4922;-2.1907,-1.8727,.6254;-2.3112,-.4878,1.2692;-1.9413,-2.3862,-1.111;-.9842,-2.2115,-1.2169;-2.366,-1.5637,-1.4311; 0.4923627 0.3996755 0.3565093 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= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59453810535 -1012.59453811 1 1.009313033391e+03 -4.561129063327e+03 1.466630358491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3727.100S Tue Aug 1 19:25:56 2023 -24.64547 -24.64539 -24.63822 -19.12971 -19.12479 -19.12069 -19.11918 -19.11689 -19.11180 -19.11124 -19.11009 -19.10982 -6.85399 -1.19706 -1.15470 -1.15111 -1.02187 -1.01888 -1.01318 -1.00997 -1.00654 -1.00126 -0.99690 -0.99059 -0.98514 -0.57656 -0.53924 -0.53558 -0.53208 -0.52918 -0.52577 -0.51984 -0.51767 -0.51491 -0.51328 -0.49754 -0.49123 -0.43535 -0.42827 -0.41762 -0.41528 -0.41010 -0.40782 -0.40302 -0.39993 -0.39917 -0.39188 -0.38837 -0.38301 -0.38029 -0.36893 -0.35400 -0.32549 -0.32462 -0.32065 -0.31945 -0.31629 -0.31541 -0.31252 -0.31080 -0.30759 -0.00424 0.02171 0.02560 0.03056 0.06926 0.07210 0.07815 0.08149 0.09266 0.11386 0.12083 0.12451 0.12843 0.13119 0.13588 0.14002 0.14165 0.15505 0.16276 0.16681 0.17003 0.17776 0.18154 0.18476 0.18757 0.18896 0.19941 0.20869 0.21376 0.21765 0.22294 0.22599 0.23089 0.23719 0.24314 0.24874 0.25009 0.25393 0.25533 0.26349 0.26690 0.26998 0.27292 0.27371 0.28286 0.28381 0.28861 0.29281 0.29805 0.30057 0.31051 0.31425 0.32133 0.32951 0.33583 0.35124 0.36151 0.37070 0.39150 0.40037 0.40397 0.41970 0.43825 0.44707 0.46160 0.47041 0.48777 0.49686 0.50180 0.51481 0.52003 0.52917 0.53555 0.54493 0.54920 0.55604 0.56602 0.56837 0.57783 0.58387 0.59237 0.59369 0.60786 0.62815 0.62878 0.64992 0.65300 0.66869 0.67971 0.68874 0.69439 0.70650 0.73185 0.80718 0.95664 0.96021 0.96281 0.97113 0.97627 0.98377 0.99552 0.99929 1.00974 1.02623 1.03039 1.03550 1.03892 1.04760 1.05727 1.06512 1.07187 1.07936 1.08861 1.09414 1.10709 1.11362 1.11732 1.12084 1.13872 1.15165 1.17798 1.18328 1.20147 1.24444 1.25231 1.26381 1.26469 1.27758 1.28284 1.30250 1.30907 1.32033 1.33036 1.33630 1.35176 1.36153 1.36615 1.37208 1.38161 1.38957 1.39402 1.40603 1.41710 1.42598 1.43246 1.43886 1.44392 1.45442 1.46795 1.47671 1.48710 1.49834 1.51503 1.52458 1.52832 1.54751 1.54860 1.56113 1.56935 1.58190 1.59537 1.61037 1.62241 1.63985 1.65131 1.66224 1.68313 1.69319 1.69967 1.71259 1.74055 1.75194 1.76304 1.77224 1.78999 1.81918 1.82222 1.84720 2.00975 2.03819 2.04707 2.07082 2.07959 2.11529 2.16828 2.18010 2.22504 2.23208 2.26226 2.28674 2.30847 2.32674 2.32798 2.35307 2.37516 2.39239 2.40943 2.42231 2.43464 2.46741 2.49617 2.58701 2.61980 2.66252 2.68605 2.69771 2.70079 2.71094 2.71376 2.72323 2.74298 2.74926 2.76340 2.78050 2.80314 2.81469 2.83047 2.84636 3.06818 3.08133 3.08854 3.09445 3.10266 3.11714 3.12614 3.12829 3.13648 3.14084 3.14683 3.15755 3.16268 3.17044 3.17282 3.18149 3.18618 3.21763 3.24279 3.30790 3.31735 3.34626 3.34850 3.35097 3.36463 3.37520 3.40072 3.53358 3.68175 3.68859 3.70414 3.73269 3.73667 3.76768 3.77978 3.78960 3.80416 3.80866 3.81661 3.83210 3.84808 3.86541 3.87607 3.89161 3.90551 3.92431 3.92964 3.93570 3.94719 3.95533 3.95756 3.96160 3.97274 3.98033 4.09895 4.21530 4.22815 4.35580 4.65617 4.66588 5.01407 5.02520 5.03563 5.04575 5.04910 5.06939 5.07620 5.11623 5.19408 5.31566 5.35438 5.37367 5.39838 5.42563 5.43558 5.45030 5.47961 5.49787 5.58117 5.63679 5.67036 5.70725 5.71816 5.73678 5.74564 5.75451 5.79312 6.33269 6.34836 6.39389 6.43872 6.44874 6.47162 6.52422 6.64195 6.67386 14.55733 49.88503 49.89205 49.91266 49.91928 49.93095 49.94408 49.94777 49.96172 49.98471 66.84525 66.85769 66.86167 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 1.004785 -0.412557 -0.490788 -0.477363 -0.832156 0.332141 0.355187 0.425764 0.396708 -0.655014 0.308409 -0.782100 0.382344 0.319728 0.387086 -0.771251 0.319843 -0.781912 0.392258 -0.792499 0.404594 -0.684315 0.302708 0.366129 -0.722595 0.395658 0.314723 -0.802279 0.402900 0.393864 -1.00000 -1.0348 5.9425 -3.7135 7.0834 -133.8882 -118.3117 -93.5254 -0.2382 0.5195 3.3932 -18.6464 -3.0700 21.7163 -0.2382 0.5195 3.3932 -44.8839 31.8877 -61.4395 17.6431 49.4962 -6.2217 -9.9660 64.7791 7.9761 3.0169 -2664.3148 -1625.9329 -1132.2887 -58.0515 -2.7460 2.6149 9.3155 50.9569 28.5467 -692.7256 -602.9246 -423.3566 -22.7113 -35.7227 6.7727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5945381 RMSD=1.110e-09 Dipole=-2.260798,-1.4697157,0.7036372 Quadrupole=-4.4461667,-4.7704986,9.2166654,2.1119015,-10.4851503,7.5794286 PG=C01 [X(B1F3H17O9)] 0 -1.0504246799 -1.1994028147 -0.6963648636 0 -2.0027645155 -2.2369409875 -0.7681822662 0 -1.5354941502 -0.1125195336 -1.521472781 0 -1.0010926184 -0.6989523604 0.6377510654 0 0.2677584027 -1.6254547472 -1.0847776926 0 0.2360377997 -2.2876681362 -1.785477545 0 2.9748409701 -0.548627727 0.7036319379 0 1.6680942081 0.9546303365 1.310342875 0 1.7413425412 -1.9603140711 1.8269173316 0 -2.9073759982 1.9194615067 -0.025692433 0 -3.250088132 1.531275441 0.7893128207 0 2.0300846993 0.3821886906 -2.0189842853 0 1.4205316806 1.1453777364 -2.1042092468 0 -2.5212672884 1.1707439719 -0.5104024708 0 1.438317119 -0.3449870717 -1.7372841714 0 0.8009099828 1.1201886612 1.7492819202 0 0.1808705798 0.5329987484 1.2827471738 0 3.1692911243 0.3909816818 0.5056754604 0 2.8550531258 0.4899945772 -0.4207177469 0 2.1469815593 -2.2160030724 0.9740999641 0 1.4521880044 -2.0628566332 0.3038252996 0 1.1285729343 -1.1724703065 3.4099174603 0 0.2319450292 -1.4940420473 3.567279447 0 1.0077565123 -0.2955127448 2.992650251 0 -0.0097840068 2.286055033 -2.184659728 0 -0.0880029752 2.7082882036 -1.3009426233 0 -0.6224070037 1.53656439 -2.130757513 0 -0.4660458845 3.2635118658 0.3988905718 0 0.04369937 2.6113533637 0.921151524 0 -1.3616235382 2.8708033479 0.3442909946 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:-1.0504,-1.1994,-.6964;-2.0028,-2.2369,-.7682;-1.5355,-.1125,-1.5215;-1.0011,-.699,.6378;.2678,-1.6255,-1.0848;.236,-2.2877,-1.7855;2.9748,-.5486,.7036;1.6681,.9546,1.3103;1.7413,-1.9603,1.8269;-2.9074,1.9195,-.0257;-3.2501,1.5313,.7893;2.0301,.3822,-2.019;1.4205,1.1454,-2.1042;-2.5213,1.1707,-.5104;1.4383,-.345,-1.7373;.8009,1.1202,1.7493;.1809,.533,1.2827;3.1693,.391,.5057;2.8551,.49,-.4207;2.147,-2.216,.9741;1.4522,-2.0629,.3038;1.1286,-1.1725,3.4099;.2319,-1.494,3.5673;1.0078,-.2955,2.9926;-.0098,2.2861,-2.1847;-.088,2.7083,-1.3009;-.6224,1.5366,-2.1308;-.466,3.2635,.3989;.0437,2.6114,.9212;-1.3616,2.8708,.3443; 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/ CONF11 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 1072.6145000644 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) -0.0335785049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410175 0.000000 1.448244 2.301946 0.000000 1.425745 2.312013 2.300377 0.000000 1.438746 2.372640 2.394033 2.331415 0.000000 2.006358 2.459614 2.817676 3.150642 0.964631 0.000000 4.311179 5.458314 5.048208 3.979320 3.418517 4.089128 0.000000 4.007129 5.289764 4.406923 3.211117 3.788718 4.706101 2.082179 0.000000 3.839258 4.563924 5.036241 3.244395 3.280480 3.927149 2.185440 2.961269 0.000000 3.691258 4.318020 2.871997 3.306080 4.875405 5.538757 6.420581 4.863211 6.332093 0.000000 3.808197 4.263926 3.313853 3.170941 5.084526 5.776413 6.563770 4.979208 6.179175 0.965595 0.000000 3.706790 4.968724 3.633952 4.173146 2.830047 3.225099 3.028469 3.397521 4.512389 5.542106 6.089923 0.000000 3.685871 4.994397 3.264962 4.096848 3.169486 3.645603 3.628981 3.428825 5.020159 4.863149 5.507820 0.980447 0.000000 2.795632 3.456532 1.908082 2.669261 3.990902 4.603169 5.885348 4.573026 5.782424 0.971906 1.533109 4.859264 4.251899 0.000000 2.829731 4.044711 2.990680 3.422982 1.853529 2.285128 2.891444 3.321119 3.924874 5.190599 5.646698 0.978942 1.534972 4.413727 0.000000 3.845664 5.046636 4.204306 2.791413 3.981796 4.942377 2.933310 0.985944 3.221791 4.188169 4.183434 4.031792 3.903071 4.018158 3.835254 0.000000 2.904167 4.080091 3.350560 1.825037 3.204941 4.168118 3.051485 1.546082 2.991288 3.629264 3.607147 3.787317 3.658311 3.305095 3.387126 0.973086 0.000000 4.666929 5.939600 5.147606 4.312482 3.874848 4.585687 0.979726 1.794096 3.051771 6.288441 6.526036 2.769797 3.230909 5.832915 2.927249 2.772639 3.091062 0.000000 4.264130 5.581693 4.566354 4.171788 3.407374 4.054284 1.535333 2.149728 3.506598 5.950211 6.310403 1.801847 2.306843 5.419989 2.106581 3.053776 3.170945 0.983236 0.000000 3.747978 4.500709 4.920686 3.510690 2.849422 3.357396 1.881129 3.224176 0.978375 6.606677 6.573021 3.965201 4.615474 5.955363 3.369645 3.680080 3.393798 2.839174 3.125589 0.000000 2.830018 3.621630 4.007714 2.826717 1.876809 2.427910 2.184309 3.188247 1.553684 5.913818 5.938424 3.421645 4.011533 5.187243 2.667845 3.556021 3.051721 3.001751 3.001673 0.977476 0.000000 4.648689 5.328686 5.704328 3.527691 4.598748 5.388174 3.334946 3.037080 1.871383 6.136150 5.774988 5.718624 5.988594 5.846443 5.222485 2.849800 2.886454 3.878600 4.518660 2.838895 3.247356 0.000000 4.462056 4.933767 5.561281 3.276383 4.654051 5.411272 4.076489 3.626608 2.350436 5.866582 5.384626 6.161160 6.367500 5.595422 5.560041 3.234662 3.054602 4.642708 5.169257 3.303509 3.530252 0.965460 0.000000 4.319949 5.193866 5.184488 3.121504 4.352213 5.233998 3.028711 2.197513 2.160705 5.417081 5.130409 5.159546 5.312676 5.184139 4.749748 1.895511 2.072182 3.365791 3.959875 3.010093 3.248200 0.978654 1.539011 0.000000 3.930187 5.141583 2.919036 4.225987 4.072675 4.597686 5.028483 4.099147 6.098430 3.632020 4.462485 2.795214 1.831235 3.217857 3.036367 4.182388 3.890047 4.575557 3.813740 5.907447 5.219478 6.675069 6.887116 5.874046 0.000000 4.069621 5.329675 3.178179 4.025115 4.353691 5.029847 4.899677 3.602500 5.909810 3.193333 3.969044 3.226859 2.315945 2.984924 3.441299 3.551914 3.388160 4.386769 3.789090 5.866824 5.264152 6.223548 6.439063 5.353359 0.982525 0.000000 3.118685 4.242799 1.981018 3.578488 3.447439 3.934578 5.032095 4.174472 5.786075 3.130334 3.928301 2.894959 2.080224 2.522904 2.818092 4.153782 3.647522 4.758163 4.014010 5.602804 4.815285 6.411231 6.510155 5.680075 0.969509 1.532030 0.000000 4.632353 5.829112 4.028536 4.005553 5.161563 6.006662 5.144412 3.273566 5.848092 2.819013 3.302115 4.514290 3.783011 3.070900 4.605552 2.832414 2.942007 4.634491 4.403845 6.097857 5.662054 5.593481 5.758489 4.643957 2.799702 1.827737 3.066907 0.000000 4.281977 5.527008 3.984940 3.482819 4.693026 5.600290 4.315598 2.352628 4.960095 3.175543 3.468859 4.190382 3.632845 3.271660 4.213335 1.866210 2.114031 3.856423 3.768884 5.265925 4.920688 4.657062 4.887914 3.697348 3.123258 2.228103 3.303486 0.978727 0.000000 4.212646 5.266660 3.522999 3.599897 4.991338 5.805021 5.534127 3.712703 5.930116 1.852374 2.357685 4.825138 4.088109 2.228335 4.744885 3.116922 2.953865 5.167664 4.902433 6.211487 5.679804 5.652186 5.654997 4.759551 2.926601 2.086939 2.907318 0.979418 1.541108 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:-.4174,1.771,.2506;-.5355,3.157,.0186;-1.741,1.2729,.5625;-.0199,1.1251,-.9566;.5343,1.4583,1.2833;.5407,2.1289,1.9768;2.6552,-1.1899,.8653;1.2247,-1.8024,-.5182;3.1214,.4714,-.4759;-3.0809,.1234,-1.7029;-2.713,.5033,-2.5107;.1943,-1.0121,2.6213;-.6832,-1.2913,2.2846;-2.6373,.6021,-.9827;.3223,-.134,2.2079;.7493,-1.531,-1.3382;.4232,-.6358,-1.1403;2.1783,-2.0376,.9832;1.4654,-1.8022,1.618;3.1318,.5918,.495;2.2507,.9515,.718;3.0263,-.0862,-2.2597;2.6632,.6454,-2.7747;2.2627,-.6752,-2.0934;-2.3282,-1.4311,1.4922;-2.1907,-1.8727,.6254;-2.3112,-.4878,1.2692;-1.9413,-2.3862,-1.111;-.9842,-2.2115,-1.2169;-2.366,-1.5637,-1.4311; 0.4923627 0.3996755 0.3565093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.64D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60094955448 -1012.64042879649 -0.039479242004 -1012.64062158947 -0.000192792984 -1012.64078033400 -0.000158744533 -1012.64079142585 -0.000011091847 -1012.64079241663 -0.000000990779 -1012.64079243984 -0.000000023213 -1012.64079245139 -0.000000011550 -1012.64079245152 -0.000000000129 -1012.64079245 9 1.009177591659e+03 -4.561651421336e+03 1.467241903885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2981.800S Tue Aug 1 19:32:10 2023 -24.64342 -24.64340 -24.63631 -19.12934 -19.12442 -19.12007 -19.11718 -19.11654 -19.11155 -19.11091 -19.10973 -19.10942 -6.84391 -1.19327 -1.15170 -1.14808 -1.02041 -1.01748 -1.01159 -1.00813 -1.00509 -0.99938 -0.99550 -0.98919 -0.98364 -0.57315 -0.53748 -0.53329 -0.53055 -0.52750 -0.52424 -0.51835 -0.51616 -0.51343 -0.51140 -0.49471 -0.48836 -0.43404 -0.42733 -0.41663 -0.41490 -0.40986 -0.40765 -0.40270 -0.39979 -0.39908 -0.39171 -0.38824 -0.38241 -0.37956 -0.36802 -0.35289 -0.32557 -0.32463 -0.32017 -0.31946 -0.31627 -0.31537 -0.31257 -0.31078 -0.30760 -0.00477 0.02113 0.02512 0.02996 0.06758 0.07029 0.07674 0.08004 0.09051 0.11223 0.11936 0.12201 0.12731 0.12892 0.13272 0.13660 0.13829 0.15328 0.16095 0.16461 0.16774 0.17485 0.17688 0.18168 0.18519 0.18624 0.19481 0.20431 0.20965 0.21290 0.21826 0.22147 0.22671 0.22926 0.23478 0.24116 0.24637 0.24910 0.25170 0.25341 0.26203 0.26565 0.26639 0.26975 0.27601 0.27742 0.28009 0.28256 0.28555 0.29235 0.29879 0.30468 0.31037 0.31544 0.32273 0.33302 0.34292 0.35695 0.36502 0.38453 0.38780 0.39469 0.41612 0.41841 0.42163 0.43885 0.45490 0.45830 0.46770 0.47371 0.48513 0.49287 0.49724 0.50084 0.50594 0.51569 0.52263 0.52794 0.53124 0.54096 0.55220 0.55483 0.55967 0.56740 0.57223 0.57963 0.58779 0.58836 0.59575 0.60566 0.61202 0.62127 0.62946 0.63353 0.65169 0.65467 0.66323 0.67646 0.68589 0.69211 0.70385 0.71259 0.72343 0.72787 0.72881 0.73703 0.75585 0.76507 0.77149 0.77951 0.78335 0.79423 0.79970 0.80819 0.82270 0.82974 0.83421 0.84917 0.85818 0.85974 0.88287 0.88701 0.89253 0.89951 0.91077 0.91253 0.92276 0.93521 0.94313 0.94954 0.95114 0.96228 0.97630 0.97951 0.98763 0.99688 0.99835 1.00218 1.00523 1.01740 1.02082 1.02879 1.03518 1.03545 1.04297 1.04586 1.05933 1.06284 1.06688 1.07021 1.08092 1.08230 1.08425 1.09533 1.10027 1.10481 1.10813 1.11931 1.12755 1.13629 1.14300 1.14916 1.15838 1.16616 1.17802 1.18522 1.19357 1.19403 1.21229 1.21737 1.22393 1.23268 1.23938 1.24839 1.25690 1.25918 1.27415 1.27636 1.28660 1.29801 1.30073 1.31481 1.32493 1.32973 1.34188 1.35310 1.35618 1.36231 1.36700 1.37563 1.39246 1.39339 1.39683 1.40627 1.41822 1.42842 1.42950 1.44640 1.45801 1.46170 1.47177 1.47838 1.48820 1.49626 1.50142 1.50874 1.52613 1.53472 1.54764 1.55709 1.56443 1.56678 1.58802 1.60144 1.61735 1.63112 1.63291 1.65054 1.66292 1.67078 1.67732 1.71272 1.71401 1.72571 1.75425 1.75582 1.77575 1.78536 1.79076 1.80650 1.81412 1.82183 1.84233 1.86801 1.89943 1.91230 1.93233 1.93970 1.97749 1.99990 2.02941 2.03944 2.05040 2.06254 2.07452 2.12060 2.13632 2.15171 2.16879 2.17877 2.20474 2.21038 2.22324 2.24426 2.26626 2.28326 2.30243 2.30942 2.32494 2.33214 2.35942 2.37304 2.40850 2.54005 2.55428 2.62315 2.67764 2.70636 2.72091 2.72610 2.74070 2.75404 2.76251 2.76604 2.77912 2.79557 2.79869 2.82854 2.84477 2.85507 2.86440 2.88755 2.89307 2.91965 2.94416 2.98328 3.02334 3.09022 3.11702 3.12937 3.15881 3.17694 3.19141 3.20383 3.21721 3.23738 3.24658 3.25823 3.27308 3.28788 3.30564 3.31106 3.32015 3.32746 3.34276 3.34851 3.36969 3.37837 3.38826 3.39091 3.40889 3.42080 3.43450 3.44017 3.45507 3.46852 3.47716 3.48918 3.50062 3.50824 3.51418 3.53082 3.55198 3.55663 3.56325 3.57536 3.58640 3.60118 3.61849 3.62888 3.64318 3.65963 3.77432 3.78382 3.83105 3.84529 3.88067 3.91944 3.94222 3.95367 3.96013 3.98820 4.00607 4.03121 4.04599 4.09023 4.11453 4.12400 4.13527 4.14531 4.15138 4.15969 4.19187 4.19609 4.21749 4.22066 4.23629 4.23970 4.27239 4.27698 4.28579 4.29477 4.32905 4.34669 4.36785 4.38707 4.39774 4.42632 4.44181 4.63385 4.65301 4.65995 4.67453 4.68343 4.69764 4.69906 4.71867 4.72627 4.73795 4.74922 4.77355 4.77795 4.79080 4.79421 4.81352 4.81799 4.83589 4.85143 4.87506 4.88255 4.89611 4.90822 4.91311 4.92320 4.92819 4.94564 4.97479 5.01126 5.01541 5.02442 5.02722 5.03100 5.03251 5.04084 5.04560 5.05573 5.06681 5.07724 5.08879 5.11986 5.13700 5.15889 5.17587 5.19457 5.20726 5.21223 5.21480 5.22213 5.23896 5.24269 5.25242 5.27292 5.27305 5.27864 5.28811 5.29570 5.31708 5.32426 5.33099 5.33874 5.34863 5.36117 5.36834 5.38314 5.39543 5.40046 5.40477 5.40649 5.42217 5.42849 5.44517 5.45019 5.45893 5.47234 5.48026 5.49416 5.51339 5.53447 5.58960 5.59230 5.59324 5.60209 5.60510 5.60656 5.61594 5.62609 5.62861 5.63442 5.64263 5.65386 5.66134 5.68020 5.70472 5.71660 5.75013 5.75375 5.76269 5.78748 5.80421 5.82319 5.82820 5.85888 5.88095 5.90329 5.91503 5.94556 5.96245 5.99284 6.12150 6.45163 6.48968 6.51495 6.53272 6.59804 6.60902 6.65156 6.65801 6.66059 6.68014 6.69480 6.71439 6.73482 6.75871 6.80855 6.87082 6.87979 6.92205 6.94951 6.95871 6.97118 6.97259 6.97815 6.99786 7.01000 7.02935 7.03270 7.04853 7.04924 7.05990 7.08065 7.09601 7.10574 7.10701 7.12387 7.13641 7.13877 7.16348 7.22974 7.32699 7.37928 7.40069 7.44672 7.47478 7.65830 8.04201 8.08683 14.36269 14.36769 14.37222 14.37755 14.37794 14.38248 14.38415 14.38879 14.38987 14.39304 14.39638 14.39939 14.40641 14.40996 14.42051 14.43471 14.44782 14.45064 14.45819 14.46211 14.47470 14.48173 14.48638 14.49671 14.51035 14.53797 14.58697 14.66066 14.67350 14.68050 14.69353 14.69924 14.70926 14.71105 14.72990 14.80829 14.99542 15.07870 15.08411 15.08592 15.08716 15.08813 15.09144 15.09508 15.10047 16.02403 19.35204 19.35479 19.36935 19.37640 19.38927 19.39794 19.40681 19.44119 19.46069 19.49373 19.53108 19.56783 19.59637 19.66489 19.67434 50.01716 50.02321 50.05065 50.05887 50.06730 50.07358 50.07860 50.09715 50.19590 66.99078 67.07487 67.08944 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 1.340860 -0.643162 -0.518125 -0.471258 -0.916013 0.305518 0.384120 0.445406 0.410903 -0.685622 0.288368 -0.880480 0.408767 0.366550 0.469270 -0.882171 0.425733 -0.838922 0.423172 -0.852942 0.448137 -0.684626 0.278199 0.398472 -0.782566 0.421327 0.348339 -0.862459 0.420583 0.434621 -1.00000 -0.9381 5.4635 -3.5666 6.5917 -131.1381 -116.5588 -92.5891 -0.0813 0.4211 3.2858 -17.7094 -3.1301 20.8396 -0.0813 0.4211 3.2858 -41.8669 27.0992 -58.7397 17.0032 46.4216 -6.7985 -9.7582 62.4310 8.0713 3.2198 -2611.0396 -1605.9666 -1123.3428 -54.4966 -3.7253 4.1516 9.8551 49.4913 24.9365 -682.3124 -593.2875 -418.2517 -21.1437 -35.0271 7.8485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6407925 RMSD=5.732e-09 Dipole=-2.1036468,-1.3447889,0.7012634 Quadrupole=-4.3752659,-4.5345534,8.9098193,1.899224,-10.0393024,7.1794042 PG=C01 [X(B1F3H17O9)] 0 -1.0504246799 -1.1994028147 -0.6963648636 0 -2.0027645155 -2.2369409875 -0.7681822662 0 -1.5354941502 -0.1125195336 -1.521472781 0 -1.0010926184 -0.6989523604 0.6377510654 0 0.2677584027 -1.6254547472 -1.0847776926 0 0.2360377997 -2.2876681362 -1.785477545 0 2.9748409701 -0.548627727 0.7036319379 0 1.6680942081 0.9546303365 1.310342875 0 1.7413425412 -1.9603140711 1.8269173316 0 -2.9073759982 1.9194615067 -0.025692433 0 -3.250088132 1.531275441 0.7893128207 0 2.0300846993 0.3821886906 -2.0189842853 0 1.4205316806 1.1453777364 -2.1042092468 0 -2.5212672884 1.1707439719 -0.5104024708 0 1.438317119 -0.3449870717 -1.7372841714 0 0.8009099828 1.1201886612 1.7492819202 0 0.1808705798 0.5329987484 1.2827471738 0 3.1692911243 0.3909816818 0.5056754604 0 2.8550531258 0.4899945772 -0.4207177469 0 2.1469815593 -2.2160030724 0.9740999641 0 1.4521880044 -2.0628566332 0.3038252996 0 1.1285729343 -1.1724703065 3.4099174603 0 0.2319450292 -1.4940420473 3.567279447 0 1.0077565123 -0.2955127448 2.992650251 0 -0.0097840068 2.286055033 -2.184659728 0 -0.0880029752 2.7082882036 -1.3009426233 0 -0.6224070037 1.53656439 -2.130757513 0 -0.4660458845 3.2635118658 0.3988905718 0 0.04369937 2.6113533637 0.921151524 0 -1.3616235382 2.8708033479 0.3442909946