Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF29 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.391,-1.234,.3241;.5784,-1.5263,-.6776;-1.6486,-1.1441,-.3317;-.4502,-2.2921,1.2352;-.0182,.0033,.9703;-.5207,.1169,1.801;2.2946,-2.0685,.0197;-1.1101,1.9349,-1.2756;1.7277,1.181,-2.348;-3.2708,1.2026,.8179;-2.5843,1.7951,.4561;2.0854,2.4006,-1.1323;2.4144,1.8811,-.3699;-3.1453,.4012,.3;1.1937,2.6682,-.8753;-.9268,2.2953,-.3829;-.5277,1.5377,.0842;3.0406,-2.1507,.6278;2.6106,-2.3582,1.4601;1.3983,.4393,-2.9043;1.3654,-.3067,-2.2984;2.6681,.7799,1.0456;1.7305,.5364,1.1487;3.0867,-.0662,.8404;-1.2949,.8818,-2.7499;-.3412,.7514,-2.9486;-1.5473,.0757,-2.29;-1.9215,.1603,3.0066;-2.1022,-.7797,2.9298;-2.5042,.5843,2.3423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229293/Gau-12162.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229293/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4243 1.4211 1.3976 1.4448 1.9303 0.9775 1.8437 1.8368 1.8487 0.9659 0.98 1.8212 1.7588 0.9839 0.9764 0.9625 1.8149 1.9239 0.9795 0.9658 1.8113 0.9754 0.9596 0.9617 1.7678 0.9742 0.9661 0.9829 0.9618 0.9602 0.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 17 5 2 11 11 14 10 9 9 13 8 8 11 7 9 9 21 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 16 16 16 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 28 18 14 30 30 16 13 15 15 11 17 17 19 21 26 26 23 24 24 26 27 27 29 30 30 106.8954 109.3876 108.3412 108.1345 112.3708 111.5775 114.1221 110.2993 115.2411 122.5266 99.7672 111.9119 93.9102 161.1715 159.7257 102.3661 102.7699 96.5052 157.6942 103.8056 100.8555 104.4705 98.0745 103.1263 86.6611 102.6151 103.8824 102.1558 96.8415 95.7255 115.2904 102.744 98.1607 97.1289 103.8865 93.8625 91.0639 104.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 12 12 5 5 20 10 16 12 12 5 5 20 10 8 9 13 17 23 26 30 8 9 13 17 23 26 30 25 20 22 16 22 25 28 25 20 22 16 22 25 28 1 1 3 9 7 1 1 1 1 3 9 7 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.4328 168.1813 184.8827 173.2551 167.5551 165.6404 182.1782 176.9 182.5821 173.3385 170.1902 175.2679 177.4968 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 5 5 2 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 14 30 10 10 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 10 10 11 11 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 16 16 25 25 25 25 7 7 7 6 17 23 6 17 23 6 17 23 18 28 28 28 8 11 8 11 8 11 13 24 13 24 13 24 29 30 19 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 16 16 8 17 8 27 8 27 -167.4784 -50.6235 71.2062 -165.6016 82.4138 -30.5448 76.5235 -35.461 -148.4196 -45.1252 -157.1098 89.9316 -26.508 -45.5068 76.1633 174.4326 -18.8894 77.7377 -135.4946 -38.8676 111.0689 -152.3041 98.5133 -17.3092 -125.0172 119.1603 -22.7735 -138.596 62.4708 -42.5602 47.3369 -40.9819 -133.2398 62.1197 -30.1383 17.0998 115.3641 -89.6426 8.6217 -72.1883 32.7716 30.5636 135.5236 -152.6405 -48.2903 -65.5284 38.8218 -27.5743 72.1331 66.9721 -35.8242 -18.1903 -115.7514 86.5361 -11.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1077.5874031575 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= 1.28D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 35 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00159 0.00306 0.00419 0.00479 0.00483 0.00547 0.00730 0.00862 0.01099 0.01148 0.01309 0.01599 0.01616 0.01888 0.02110 0.02489 0.02668 0.02783 0.03295 0.03588 0.03809 0.04183 0.04629 0.05025 0.05139 0.05339 0.05558 0.05729 0.06091 0.06129 0.06191 0.06307 0.06470 0.06728 0.06910 0.07117 0.07247 0.07438 0.07694 0.07751 0.08202 0.08319 0.08628 0.09077 0.09329 0.09489 0.09992 0.10182 0.10536 0.10942 0.12200 0.12770 0.14067 0.15992 0.16377 0.17194 0.19101 0.20434 0.22832 0.26403 0.37824 0.39870 0.40565 0.44359 0.45726 0.47662 0.48706 0.49905 0.50568 0.50811 0.51046 0.51587 0.52430 0.54035 0.54266 0.54562 0.54799 0.54975 0.55306 0.55511 0.57118 0.65902 0.75534 -1.88345021e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.71416 2.72719 2.66108 2.72478 3.48576 1.84753 3.47235 3.43527 3.53434 1.83780 1.85537 3.48869 3.43048 1.85825 1.84558 1.83167 3.48474 3.77295 1.85106 1.83701 3.50162 1.84996 1.81891 1.82833 3.43345 1.84922 1.83334 1.85732 1.82825 1.82214 1.85511 1.86379 1.91189 1.89865 1.88344 1.94977 1.95398 1.99424 1.91489 1.96722 2.13867 1.79151 1.97941 1.62228 2.76119 2.87002 1.78268 1.87135 1.66803 2.64546 1.77103 1.77685 1.82471 1.66105 1.80541 1.46500 1.80573 1.81935 1.78339 1.70370 1.66699 2.10561 1.78873 1.71122 1.67938 1.80384 1.60864 1.57512 1.83573 2.85901 2.94792 2.87376 3.21472 3.07059 2.86053 2.83679 3.16749 3.05694 3.15267 3.04942 2.99225 3.01563 3.06790 -3.02766 -0.99235 1.14863 -2.78407 1.51450 -0.39601 1.44603 -0.53859 -2.44910 -0.66868 -2.65329 1.71938 -0.66997 -0.62120 1.47408 -3.08307 -0.27387 1.35188 -2.31097 -0.68522 1.96143 -2.69600 1.69393 -0.42791 -2.19299 1.96836 -0.36029 -2.48213 0.95244 -0.88366 1.20762 -0.74916 -2.31890 1.04472 -0.52502 0.38768 2.11462 -1.47147 0.25547 -1.24231 0.58714 0.55181 2.38126 -2.63682 -0.82858 -1.16927 0.63896 -0.39926 1.34301 1.14358 -0.65428 -0.34899 -2.02869 1.48325 -0.19645 -0.00000 -0.00000 0.00008 -0.00005 0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00015 0.00009 -0.00002 -0.00000 -0.00002 0.00036 -0.00080 0.00006 -0.00000 -0.00000 0.00011 0.00009 -0.00001 0.00002 0.00000 0.00027 -0.00021 0.00003 -0.00004 -0.00041 -0.00005 -0.00001 -0.00001 0.00025 0.00006 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00027 -0.00004 0.00022 -0.00029 -0.00009 0.00024 0.00001 -0.00034 -0.00006 -0.00001 -0.00009 -0.00000 0.00011 -0.00029 -0.00002 0.00005 0.00032 0.00006 0.00029 -0.00002 -0.00001 -0.00018 0.00027 -0.00036 0.00086 0.00007 0.00010 0.00013 -0.00002 -0.00056 0.00004 -0.00002 -0.00041 -0.00014 0.00032 0.00043 0.00061 0.00014 -0.00003 -0.00013 0.00016 -0.00019 -0.00030 0.00063 0.00003 -0.00016 -0.00001 0.00000 -0.00007 0.00038 0.00038 0.00038 0.00029 0.00030 0.00029 0.00031 0.00031 0.00031 0.00121 0.00106 0.00124 0.00129 -0.00054 -0.00024 -0.00045 -0.00014 -0.00070 -0.00040 0.00048 -0.00045 0.00027 -0.00067 0.00019 -0.00074 -0.00115 -0.00113 -0.00062 0.00027 0.00084 0.00026 0.00082 -0.00045 -0.00022 -0.00043 -0.00019 0.00027 0.00033 0.00024 0.00030 0.00035 0.00034 0.00064 0.00063 0.00049 0.00045 -0.00054 -0.00060 -0.00001 -0.00017 0.00002 -0.00013 -0.00002 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3.06761 -3.02759 -0.99232 1.14859 -2.78382 1.51478 -0.39578 1.44615 -0.53843 -2.44899 -0.66850 -2.65309 1.71954 -0.66848 -0.61999 1.47535 -3.08159 -0.27441 1.35165 -2.31132 -0.68527 1.96074 -2.69639 1.69440 -0.42845 -2.19274 1.96760 -0.35999 -2.48284 0.95129 -0.88483 1.20679 -0.74882 -2.31791 1.04501 -0.52408 0.38720 2.11464 -1.47197 0.25547 -1.24225 0.58735 0.55183 2.38144 -2.63642 -0.82819 -1.16858 0.63965 -0.39881 1.34344 1.14307 -0.65477 -0.34888 -2.02873 1.48349 -0.19635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.001566 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.333800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4363 1.4432 1.4082 1.4419 1.8446 0.9777 1.8375 1.8179 1.8703 0.9725 0.9818 1.8461 1.8153 0.9833 0.9766 0.9693 1.844 1.9966 0.9795 0.9721 1.853 0.979 0.9625 0.9675 1.8169 0.9786 0.9702 0.9829 0.9675 0.9642 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 17 5 2 11 11 14 10 9 9 13 8 8 11 7 9 9 21 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 16 16 16 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 28 18 14 30 30 16 13 15 15 11 17 17 19 21 26 26 23 24 24 26 27 27 29 30 30 106.7873 109.5432 108.7844 107.9133 111.7136 111.9548 114.2613 109.7153 112.7134 122.537 102.6458 113.4116 92.9497 158.2043 164.4397 102.1399 107.2204 95.571 151.5736 101.4725 101.8058 104.548 95.1713 103.4425 83.938 103.461 104.2409 102.1808 97.615 95.5117 120.6424 102.4868 98.0456 96.2214 103.3527 92.1685 90.2479 105.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 16 12 12 5 5 20 10 16 12 12 5 5 20 8 9 13 17 23 26 30 8 9 13 17 23 26 25 20 22 16 22 25 28 25 20 22 16 22 25 1 1 3 9 7 1 1 1 1 3 9 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 163.809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9033 164.6542 184.1896 175.9321 163.8965 162.5363 181.4837 175.1495 180.6347 174.7188 171.4432 172.783 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 5 5 2 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 14 30 10 10 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 10 10 11 11 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 16 16 25 25 25 7 7 7 6 17 23 6 17 23 6 17 23 18 28 28 28 8 11 8 11 8 11 13 24 13 24 13 24 29 30 19 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 16 16 8 17 8 27 8 -173.4723 -56.8572 65.8116 -159.5153 86.7747 -22.6895 82.8512 -30.8587 -140.323 -38.3123 -152.0223 98.5135 -38.3866 -35.592 84.4586 -176.647 -15.6916 77.4572 -132.4091 -39.2604 112.3819 -154.4693 97.0549 -24.5173 -125.6491 112.7788 -20.6432 -142.2154 54.5708 -50.63 69.1913 -42.9237 -132.8633 59.8581 -30.0816 22.2125 121.1587 -84.3087 14.6374 -71.179 33.6406 31.6166 136.4363 -151.0784 -47.4741 -66.9944 36.6099 -22.8758 76.9487 65.5222 -37.4877 -19.9957 -116.2356 84.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342523135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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2.023520 4.214302 3.559456 4.167551 4.943664 2.175158 3.454961 3.523903 3.308500 4.462814 4.782799 2.788333 4.012093 2.987422 2.939427 5.857068 6.179383 3.034736 2.934736 5.406591 4.727166 5.643711 0.967466 1.530093 0.000000 3.322052 4.708214 3.616211 3.157327 2.801690 1.870291 5.437642 4.805403 6.537776 2.794324 3.179065 6.261770 5.857955 2.972838 5.653201 4.276195 3.628924 5.827920 5.375642 6.694862 6.091970 5.086230 4.169904 5.481445 5.820257 6.183497 5.216622 0.000000 3.029658 4.417790 3.330444 2.520966 2.928550 2.136402 5.155799 5.147908 6.684758 3.137052 3.667383 6.647205 6.222602 3.048603 6.108831 4.766486 4.046522 5.587040 5.072993 6.712589 6.020380 5.350044 4.414036 5.588989 5.883850 6.226709 5.159221 0.964236 0.000000 3.356983 4.763694 3.275177 3.472101 2.895630 2.116028 5.780142 4.207341 6.326949 1.844043 2.328232 6.097629 5.843720 2.164954 5.387060 3.741334 3.257629 6.286977 5.951264 6.461675 5.954477 5.376169 4.435552 5.846031 5.222529 5.708769 4.657148 0.981681 1.545693 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:-.5257,-.9183,-.785;.7827,-.8658,-1.375;-1.3183,.0957,-1.4379;-1.1144,-2.1687,-1.0549;-.4067,-.6728,.6309;-1.1973,-1.0157,1.0927;1.9182,-2.2101,-.8216;-.421,2.4811,.334;2.5097,1.6914,-.243;-3.2098,1.188,.4479;-2.4954,1.6651,.9125;2.3799,1.7629,1.5663;2.3937,.8118,1.8003;-2.783,.9456,-.3879;1.4536,2.0311,1.6888;-.5647,2.0732,1.2155;-.4428,1.1168,1.0462;2.3985,-2.8747,-.2987;1.7268,-3.5366,-.1062;2.3827,1.5917,-1.213;2.0349,.6948,-1.3166;2.04,-1.0028,1.9257;1.1403,-.9497,1.5446;2.4807,-1.6344,1.3358;-.1213,2.7473,-1.4681;.8262,2.4871,-1.4899;-.579,1.9499,-1.7694;-2.9971,-1.4402,1.3727;-3.0443,-1.9429,.5513;-3.2553,-.5249,1.1291; 0.5021588 0.4415683 0.3468826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.24D-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= 401 400 400 400 401 MxSgAt= 30 MxSgA2= 30. 1 -6.65937182e-01 -1.05588976e+00 -4.52277237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001412067 0.003323737 0.000389478 0.008138041 -0.000584920 -0.005929434 -0.008419274 0.004717794 -0.004163413 0.000266590 -0.006818597 0.006637690 0.001450742 0.004680503 0.001328706 0.000354273 -0.000546575 -0.000083744 -0.004911082 0.000001436 -0.003769577 -0.000656283 0.000388028 -0.001919546 0.001669520 0.000817226 0.000606446 -0.001542297 0.001221315 0.003144570 0.001976639 0.002773977 -0.001717378 0.001535634 0.000598744 -0.002757244 0.001170844 -0.000311930 0.002356261 0.001051584 -0.004496671 -0.002985967 -0.004038883 0.001958990 0.001650068 -0.000084397 0.002688783 0.000207090 0.001725817 -0.003598355 0.001963936 0.004020583 0.002610935 0.000068818 -0.001397211 -0.001731894 0.003507263 -0.000634406 0.001280378 -0.003421116 -0.000218560 -0.004577072 0.003627864 0.002256108 0.003653796 -0.000615754 -0.005128327 -0.001961646 0.000126015 0.002531157 -0.003679952 -0.000009469 -0.001392972 0.003260359 -0.000190293 0.001344015 -0.000630020 -0.001748194 -0.001591329 -0.004414978 0.002428437 0.001849335 0.001444578 0.001535012 -0.000569764 -0.003435313 0.000489758 -0.002168169 0.001367343 -0.000756284 0.008419274 0.002876549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49785104929 -1012.49785220197 -0.000001152671 -1012.49785220050 0.000000001463 -1012.49785221639 -0.000000015886 -1012.49785221664 -0.000000000255 -1012.49785221675 -0.000000000105 -1012.49785222 6 1.009393187977e+03 -4.590371465553e+03 1.481686943756e+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) PT27476.400S Tue Aug 1 18:49:43 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 1.028411 -0.494759 -0.457731 -0.423919 -0.999363 0.433894 0.296350 0.421951 0.416939 -0.585634 0.344355 -0.718773 0.398407 0.258096 0.301739 -0.791828 0.359244 -0.574552 0.250487 -0.687007 0.272236 -0.705624 0.340585 0.345595 -0.694541 0.399631 0.271166 -0.667929 0.264495 0.398078 -1.00000 -24.54648 -24.53927 -24.53195 -19.03189 -19.02597 -19.02185 -19.00973 -19.00540 -19.00485 -19.00329 -19.00243 -19.00067 -6.75012 -1.09251 -1.05269 -1.04541 -0.92303 -0.92221 -0.90926 -0.90669 -0.90026 -0.89560 -0.88844 -0.88711 -0.87769 -0.47147 -0.44076 -0.43637 -0.43018 -0.42510 -0.41691 -0.41551 -0.41351 -0.40922 -0.40515 -0.39207 -0.38790 -0.33248 -0.32447 -0.31587 -0.31324 -0.30531 -0.29985 -0.29653 -0.29327 -0.28920 -0.28327 -0.27814 -0.27157 -0.26671 -0.26420 -0.24927 -0.22536 -0.22260 -0.21435 -0.21170 -0.20756 -0.20548 -0.20282 -0.19651 -0.19104 0.08809 0.10803 0.11991 0.13014 0.16730 0.17855 0.18332 0.18597 0.19001 0.21416 0.21805 0.22596 0.23101 0.23715 0.23955 0.24313 0.24843 0.25174 0.25506 0.26478 0.27100 0.27675 0.28572 0.28641 0.29301 0.29961 0.30636 0.30922 0.31195 0.31603 0.32395 0.32720 0.33167 0.33448 0.34075 0.34511 0.34860 0.35121 0.35285 0.35913 0.36284 0.36748 0.37237 0.37946 0.38379 0.38954 0.39553 0.39770 0.40067 0.40765 0.41760 0.42353 0.42814 0.43802 0.44069 0.46099 0.47648 0.47899 0.49087 0.49481 0.50021 0.52227 0.52923 0.55536 0.55677 0.57048 0.59254 0.59865 0.60292 0.61097 0.61650 0.62537 0.63345 0.63576 0.64348 0.64622 0.65912 0.67429 0.67824 0.68355 0.69909 0.70189 0.70932 0.71879 0.72729 0.73852 0.74929 0.76369 0.77418 0.78114 0.78981 0.82502 0.84515 0.89432 1.05152 1.05861 1.06553 1.07253 1.08142 1.08645 1.08957 1.09452 1.09800 1.11508 1.11805 1.12377 1.12728 1.13527 1.14643 1.15380 1.16324 1.17140 1.18120 1.18854 1.19225 1.19799 1.21107 1.22557 1.23735 1.24737 1.25711 1.30635 1.32950 1.34531 1.35297 1.36239 1.38562 1.39255 1.40298 1.40803 1.41175 1.43024 1.43640 1.44633 1.45561 1.46556 1.47354 1.48597 1.48685 1.50478 1.50923 1.51192 1.51369 1.51666 1.52764 1.54953 1.55304 1.55999 1.57446 1.58428 1.60167 1.60822 1.61201 1.62932 1.64250 1.64731 1.66796 1.67597 1.68763 1.69495 1.70421 1.73790 1.74107 1.75565 1.77410 1.78293 1.78691 1.79890 1.80667 1.83688 1.85628 1.86724 1.89696 1.90054 1.91011 1.92969 1.96780 1.97502 2.09680 2.13639 2.17833 2.20532 2.23678 2.25453 2.27785 2.27963 2.29724 2.30218 2.32783 2.33632 2.37155 2.39630 2.40961 2.42247 2.43278 2.45585 2.47777 2.50040 2.52240 2.55695 2.57367 2.59113 2.70033 2.70863 2.72159 2.75977 2.77569 2.78198 2.80521 2.82056 2.83394 2.84419 2.85525 2.88796 2.89631 2.90896 2.94766 2.98718 3.18534 3.20474 3.20769 3.20940 3.22539 3.23167 3.23298 3.24208 3.24545 3.24621 3.25001 3.26726 3.26847 3.27246 3.28753 3.29819 3.30362 3.32257 3.37984 3.42461 3.43544 3.44560 3.45719 3.46644 3.47379 3.48320 3.52858 3.64999 3.78786 3.79619 3.81021 3.84155 3.84786 3.85184 3.85770 3.89742 3.91594 3.92659 3.93518 3.95130 3.95841 3.96426 3.98051 3.99349 4.00440 4.01273 4.02203 4.03808 4.04218 4.04785 4.05427 4.05908 4.07322 4.09788 4.19895 4.32335 4.33764 4.46634 4.76201 4.77157 5.11839 5.14155 5.14329 5.15483 5.15859 5.17457 5.18995 5.26004 5.30243 5.44766 5.46793 5.47548 5.49039 5.52104 5.53258 5.54188 5.56235 5.59123 5.72589 5.73795 5.74132 5.75922 5.76810 5.79250 5.80303 5.82083 5.87032 6.45371 6.48356 6.52160 6.54301 6.55096 6.58360 6.66040 6.73891 6.78186 14.67417 49.98128 49.99143 50.00839 50.02662 50.03563 50.04301 50.05503 50.06915 50.10477 66.95228 66.96408 66.97628 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 1.037186 -0.480713 -0.473295 -0.415263 -0.998610 0.430171 0.294383 0.407559 0.400509 -0.588305 0.326151 -0.707808 0.372346 0.267367 0.313932 -0.776434 0.368640 -0.587108 0.247711 -0.682685 0.277252 -0.700229 0.343751 0.347190 -0.679975 0.378391 0.276540 -0.647764 0.263493 0.385615 -1.00000 -7.45366087e-01 -1.28792620e+00 -4.37167978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8945 -3.2736 -1.1112 3.9421 -120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902 -9.3762 3.0354 6.3408 -1.3700 1.9229 1.6902 -14.2446 -60.8691 -27.7899 -15.2703 -14.8666 -30.9445 -13.2214 -5.7254 9.2344 -7.4900 -2314.9375 -1655.0721 -916.3462 39.4537 91.3241 20.3535 26.1853 -18.3866 36.9885 -744.1539 -569.2008 -499.2598 13.6131 16.7239 -42.2644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4978522 8.146E-9 2.005E-5 -4.1807503,4.8173386,-0.6365884,0.5921917,4.5435386,1.0375605 C01 [X(B1F3H17O9)] -0.3993786 -1.2164292 0.8753496 0.000030026 0.000110559 -0.000031377 -0.000027911 0.000011688 -0.000003936 0.000003178 -0.000002048 0.000002957 -0.000012670 -0.000055858 0.000049058 0.000004745 -0.000023744 0.000000582 0.000004523 -0.000012833 -0.000032473 0.000035930 0.000003187 -0.000012665 0.000011429 -0.000007016 0.000002188 0.000003187 0.000001395 0.000004668 0.000027164 0.000007102 0.000012856 -0.000022823 -0.000022433 -0.000001029 -0.000022134 0.000008080 0.000013613 0.000004596 -0.000017577 0.000006282 -0.000003122 0.000008879 0.000007009 0.000006286 -0.000001740 -0.000012245 0.000000513 -0.000000729 -0.000001316 0.000009124 0.000011232 -0.000026795 -0.000021737 -0.000013734 0.000002377 0.000002957 0.000001335 0.000005817 -0.000032788 -0.000014720 0.000032434 0.000028910 -0.000007935 -0.000011876 0.000003480 0.000000751 -0.000024977 -0.000008651 0.000006510 -0.000008918 0.000007599 -0.000002595 0.000016116 0.000016244 -0.000003008 0.000012931 -0.000014225 0.000015504 -0.000007376 -0.000001753 -0.000003980 -0.000005214 -0.000029521 0.000005654 0.000006742 0.000011490 -0.000002238 -0.000002696 -0.000014045 0.000000314 0.000007264 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:-.4105,-1.1543,.287;.6086,-1.5222,-.6559;-1.6224,-.9471,-.4688;-.6337,-2.2205,1.1794;.0023,.0451,.9725;-.489,.13,1.8135;2.2085,-2.0222,.114;-1.0652,1.9958,-1.2837;1.6978,1.0895,-2.3279;-3.1794,1.1375,.7793;-2.5503,1.8162,.4673;2.0431,2.4505,-1.1773;2.4125,1.9674,-.4094;-2.9395,.3718,.2355;1.148,2.7062,-.8974;-.8335,2.3532,-.3991;-.4722,1.5755,.073;2.9926,-2.0898,.6854;2.636,-2.4174,1.5172;1.3523,.314,-2.8241;1.2843,-.384,-2.1575;2.6842,.8053,1.008;1.7446,.5479,1.1;3.1232,-.0488,.87;-1.3579,.8752,-2.7214;-.4189,.6985,-2.9515;-1.6099,.0999,-2.2004;-1.9247,.0079,3.0059;-2.0329,-.9351,2.8362;-2.5085,.4548,2.3555; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF29 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4105,-1.1543,.287;.6086,-1.5222,-.6559;-1.6224,-.9471,-.4688;-.6337,-2.2205,1.1794;.0023,.0451,.9725;-.489,.13,1.8135;2.2085,-2.0222,.114;-1.0652,1.9958,-1.2837;1.6978,1.0895,-2.3279;-3.1794,1.1375,.7793;-2.5503,1.8162,.4673;2.0431,2.4505,-1.1773;2.4125,1.9674,-.4094;-2.9395,.3718,.2355;1.148,2.7062,-.8974;-.8335,2.3532,-.3991;-.4722,1.5755,.073;2.9926,-2.0898,.6854;2.636,-2.4174,1.5172;1.3523,.314,-2.8241;1.2843,-.384,-2.1575;2.6842,.8053,1.008;1.7446,.5479,1.1;3.1232,-.0488,.87;-1.3579,.8752,-2.7214;-.4189,.6985,-2.9515;-1.6099,.0999,-2.2004;-1.9247,.0079,3.0059;-2.0329,-.9351,2.8362;-2.5085,.4548,2.3555; Optimization acidity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF29/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 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4363 1.4432 1.4082 1.4419 1.8446 0.9777 1.8375 1.8179 1.8703 0.9725 0.9818 1.8461 1.8153 0.9833 0.9766 0.9693 1.844 1.9966 0.9795 0.9721 1.853 0.979 0.9625 0.9675 1.8169 0.9786 0.9702 0.9829 0.9675 0.9642 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 17 5 2 11 11 14 10 9 9 13 8 8 11 7 9 9 21 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 10 10 10 11 12 12 12 16 16 16 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 28 18 14 30 30 16 13 15 15 11 17 17 19 21 26 26 23 24 24 26 27 27 29 30 30 106.7873 109.5432 108.7844 107.9133 111.7136 111.9548 114.2613 109.7153 112.7134 122.537 102.6458 113.4116 92.9497 158.2043 164.4397 102.1399 107.2204 95.571 151.5736 101.4725 101.8058 104.548 95.1713 103.4425 83.938 103.461 104.2409 102.1808 97.615 95.5117 120.6424 102.4868 98.0456 96.2214 103.3527 92.1685 90.2479 105.1798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 12 12 5 5 20 10 16 12 12 5 5 20 10 8 9 13 17 23 26 30 8 9 13 17 23 26 30 25 20 22 16 22 25 28 25 20 22 16 22 25 28 1 1 3 9 7 1 1 1 1 3 9 7 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 163.809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9033 164.6542 184.1896 175.9321 163.8965 162.5363 181.4837 175.1495 180.6347 174.7188 171.4432 172.783 175.7776 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 5 5 2 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 14 30 10 10 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 10 10 11 11 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 16 16 25 25 25 25 7 7 7 6 17 23 6 17 23 6 17 23 18 28 28 28 8 11 8 11 8 11 13 24 13 24 13 24 29 30 19 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 16 16 8 17 8 27 8 27 -173.4723 -56.8572 65.8116 -159.5153 86.7747 -22.6895 82.8512 -30.8587 -140.323 -38.3123 -152.0223 98.5135 -38.3866 -35.592 84.4586 -176.647 -15.6916 77.4572 -132.4091 -39.2604 112.3819 -154.4693 97.0549 -24.5173 -125.6491 112.7788 -20.6432 -142.2154 54.5708 -50.63 69.1913 -42.9237 -132.8633 59.8581 -30.0816 22.2125 121.1587 -84.3087 14.6374 -71.179 33.6406 31.6166 136.4363 -151.0784 -47.4741 -66.9944 36.6099 -22.8758 76.9487 65.5222 -37.4877 -19.9957 -116.2356 84.9839 -11.256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00041 0.00149 0.00170 0.00266 0.00303 0.00343 0.00353 0.00360 0.00540 0.00639 0.00652 0.00761 0.00815 0.00918 0.00971 0.01052 0.01074 0.01150 0.01165 0.01213 0.01282 0.01434 0.01449 0.01529 0.01591 0.01707 0.01761 0.01820 0.01911 0.01937 0.01984 0.02219 0.02432 0.02501 0.02583 0.02643 0.02743 0.02889 0.02988 0.03264 0.03719 0.03946 0.04706 0.05519 0.06142 0.06833 0.06910 0.07249 0.07540 0.08065 0.08322 0.08995 0.09127 0.09247 0.11197 0.12534 0.14618 0.14802 0.15621 0.20538 0.20796 0.25672 0.31038 0.37668 0.40525 0.42696 0.44933 0.45970 0.46089 0.46779 0.47152 0.47588 0.48253 0.48952 0.49943 0.50685 0.50737 0.51377 0.51545 0.52988 0.53964 0.56255 0.62439 Angle between quadratic step and forces= 80.32 degrees. 1 2 3 0.00212224 0.00000859 0.00000000 0.00001288 0.00000068 0.00000068 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 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 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 2.71416 2.72719 2.66108 2.72478 3.48576 1.84753 3.47235 3.43527 3.53434 1.83780 1.85537 3.48869 3.43048 1.85825 1.84558 1.83167 3.48474 3.77295 1.85106 1.83701 3.50162 1.84996 1.81891 1.82833 3.43345 1.84922 1.83334 1.85732 1.82825 1.82214 1.85511 1.86379 1.91189 1.89865 1.88344 1.94977 1.95398 1.99424 1.91489 1.96722 2.13867 1.79151 1.97941 1.62228 2.76119 2.87002 1.78268 1.87135 1.66803 2.64546 1.77103 1.77685 1.82471 1.66105 1.80541 1.46500 1.80573 1.81935 1.78339 1.70370 1.66699 2.10561 1.78873 1.71122 1.67938 1.80384 1.60864 1.57512 1.83573 2.85901 2.94792 2.87376 3.21472 3.07059 2.86053 2.83679 3.16749 3.05694 3.15267 3.04942 2.99225 3.01563 3.06790 -3.02766 -0.99235 1.14863 -2.78407 1.51450 -0.39601 1.44603 -0.53859 -2.44910 -0.66868 -2.65329 1.71938 -0.66997 -0.62120 1.47408 -3.08307 -0.27387 1.35188 -2.31097 -0.68522 1.96143 -2.69600 1.69393 -0.42791 -2.19299 1.96836 -0.36029 -2.48213 0.95244 -0.88366 1.20762 -0.74916 -2.31890 1.04472 -0.52502 0.38768 2.11462 -1.47147 0.25547 -1.24231 0.58714 0.55181 2.38126 -2.63682 -0.82858 -1.16927 0.63896 -0.39926 1.34301 1.14358 -0.65428 -0.34899 -2.02869 1.48325 -0.19645 -0.00000 -0.00000 0.00008 -0.00005 0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00015 0.00057 -0.00013 0.00282 -0.00011 0.00050 -0.00096 0.00272 -0.00012 -0.00000 -0.00038 -0.00045 0.00002 -0.00013 -0.00003 0.00093 0.00275 0.00000 -0.00003 -0.00066 -0.00010 0.00003 -0.00004 -0.00036 0.00003 -0.00005 -0.00002 -0.00002 0.00007 -0.00011 0.00011 -0.00001 0.00022 -0.00016 0.00015 -0.00029 -0.00018 -0.00025 -0.00007 -0.00054 0.00011 0.00045 0.00052 -0.00116 -0.00253 -0.00002 0.00158 -0.00045 -0.00021 -0.00055 -0.00000 0.00032 0.00023 -0.00014 -0.00041 -0.00020 0.00013 0.00002 0.00158 -0.00061 0.00282 0.00015 -0.00008 0.00042 -0.00009 -0.00313 -0.00035 0.00012 -0.00005 0.00028 0.00019 0.00034 0.00058 -0.00021 -0.00059 0.00009 -0.00016 0.00009 0.00005 0.00041 0.00024 -0.00071 0.00105 0.00091 0.00068 0.00037 0.00044 0.00014 0.00001 0.00007 -0.00022 0.00031 0.00038 0.00009 0.01125 0.00610 0.00596 0.00673 -0.00013 -0.00001 0.00018 0.00030 -0.00044 -0.00032 0.00054 -0.00236 -0.00007 -0.00297 0.00038 -0.00252 -0.00644 -0.00650 -0.01357 0.00192 0.00525 0.00188 0.00521 -0.00102 0.00067 -0.00126 0.00044 0.00019 0.00050 0.00016 0.00047 0.00102 0.00097 0.00061 0.00057 0.00033 0.00027 -0.00086 -0.00067 0.00009 -0.00033 0.00052 0.00010 -0.00030 -0.00015 0.00057 -0.00013 0.00282 -0.00011 0.00050 -0.00096 0.00272 -0.00012 -0.00000 -0.00038 -0.00045 0.00002 -0.00013 -0.00003 0.00093 0.00275 0.00000 -0.00003 -0.00066 -0.00010 0.00003 -0.00004 -0.00036 0.00003 -0.00005 -0.00002 -0.00002 0.00007 -0.00011 0.00011 -0.00001 0.00022 -0.00016 0.00015 -0.00029 -0.00018 -0.00025 -0.00007 -0.00054 0.00010 0.00045 0.00053 -0.00116 -0.00253 -0.00002 0.00159 -0.00045 -0.00021 -0.00055 -0.00000 0.00032 0.00023 -0.00014 -0.00041 -0.00020 0.00013 0.00002 0.00158 -0.00061 0.00282 0.00015 -0.00008 0.00042 -0.00009 -0.00313 -0.00036 0.00011 -0.00005 0.00028 0.00019 0.00034 0.00058 -0.00021 -0.00059 0.00009 -0.00016 0.00009 0.00005 0.00041 0.00024 -0.00071 0.00105 0.00091 0.00068 0.00037 0.00044 0.00014 0.00000 0.00007 -0.00022 0.00031 0.00038 0.00009 0.01125 0.00610 0.00596 0.00673 -0.00013 -0.00001 0.00018 0.00030 -0.00044 -0.00032 0.00054 -0.00236 -0.00006 -0.00296 0.00038 -0.00252 -0.00644 -0.00650 -0.01357 0.00192 0.00525 0.00188 0.00521 -0.00102 0.00067 -0.00126 0.00044 0.00019 0.00050 0.00016 0.00047 0.00102 0.00098 0.00061 0.00057 0.00033 0.00027 -0.00086 -0.00067 0.00009 -0.00033 0.00052 0.00010 2.71386 2.72704 2.66166 2.72465 3.48859 1.84742 3.47285 3.43431 3.53706 1.83768 1.85537 3.48831 3.43003 1.85827 1.84545 1.83164 3.48566 3.77570 1.85106 1.83698 3.50096 1.84986 1.81895 1.82829 3.43309 1.84925 1.83329 1.85730 1.82823 1.82221 1.85500 1.86390 1.91188 1.89886 1.88328 1.94992 1.95369 1.99405 1.91464 1.96715 2.13813 1.79161 1.97986 1.62280 2.76002 2.86748 1.78266 1.87293 1.66758 2.64525 1.77048 1.77684 1.82502 1.66129 1.80527 1.46459 1.80554 1.81948 1.78342 1.70528 1.66639 2.10842 1.78889 1.71114 1.67980 1.80376 1.60551 1.57477 1.83585 2.85896 2.94820 2.87394 3.21506 3.07118 2.86032 2.83621 3.16758 3.05677 3.15276 3.04946 2.99266 3.01588 3.06719 -3.02662 -0.99144 1.14931 -2.78370 1.51494 -0.39587 1.44603 -0.53851 -2.44932 -0.66836 -2.65291 1.71947 -0.65872 -0.61510 1.48004 -3.07634 -0.27400 1.35187 -2.31079 -0.68492 1.96100 -2.69631 1.69447 -0.43026 -2.19306 1.96540 -0.35991 -2.48465 0.94600 -0.89016 1.19405 -0.74724 -2.31365 1.04660 -0.51981 0.38666 2.11529 -1.47273 0.25591 -1.24212 0.58764 0.55197 2.38173 -2.63580 -0.82760 -1.16866 0.63953 -0.39893 1.34327 1.14271 -0.65496 -0.34890 -2.02902 1.48377 -0.19635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.011136 0.002126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.800885e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.8286447468 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) -0.0351631441 0.000000 1.436272 0.000000 1.443167 2.311478 0.000000 1.408184 2.323577 2.305615 0.000000 1.441892 2.340011 2.387783 2.362267 0.000000 1.996499 3.167392 2.766501 2.438890 0.977673 0.000000 2.764523 1.844586 4.021364 3.041801 3.142922 3.846700 0.000000 3.580361 3.946130 3.104020 4.902107 3.167913 3.661408 5.367935 0.000000 4.039508 3.286814 4.315981 5.356616 3.854676 4.780602 3.988219 3.089661 0.000000 3.627810 4.845800 2.885663 4.232830 3.369533 3.053272 6.281332 3.076093 5.783060 0.000000 3.665388 4.731240 3.061510 4.525033 3.147690 2.984015 6.124052 2.302954 5.136858 0.976640 0.000000 4.599939 4.255841 5.047912 5.876890 3.817433 4.554266 4.658251 3.143220 1.815329 5.729456 4.919977 0.000000 4.266134 3.936050 4.977764 5.416864 3.378476 4.090976 4.028930 3.586045 2.227617 5.776730 5.041862 0.979541 0.000000 2.954177 4.119485 1.992501 3.595556 3.050261 2.924601 5.678692 2.908260 5.346978 0.969276 1.513761 5.580580 5.621843 0.000000 4.328474 4.269530 4.604922 5.635632 3.448319 4.082346 4.950253 2.356339 2.227667 4.898811 4.041239 0.972104 1.543653 4.841498 0.000000 3.598950 4.142972 3.393960 4.842601 2.812028 3.155452 5.353589 0.981821 3.424145 2.893045 1.996560 2.981615 3.268854 2.960337 2.073470 0.000000 2.738877 3.360798 2.824855 3.957252 1.837489 2.262472 4.486739 1.539223 3.272569 2.831860 2.128800 2.942081 2.950886 2.750016 2.201215 0.978955 0.000000 3.551759 2.793672 4.892423 3.662058 3.685348 4.280401 0.972522 6.085640 4.567735 6.965398 6.784366 4.998541 4.242194 6.438235 5.376747 5.962825 5.080725 0.000000 3.519940 3.103881 4.923380 3.292916 3.646427 4.042595 1.519233 6.404691 5.288040 6.855611 6.776630 5.595375 4.794617 6.364571 5.856245 6.202258 5.262044 0.962528 0.000000 3.865498 2.936950 3.998283 5.137645 4.038427 4.993116 3.850000 3.323469 0.983345 5.847909 5.321604 2.784543 3.112642 5.270965 3.078412 3.849217 3.648746 4.559020 5.287226 0.000000 3.072682 2.001751 3.408475 4.264542 3.409489 4.379221 2.949096 3.456442 1.539849 5.555511 5.141411 3.093652 3.139694 4.913002 3.340014 3.881895 3.449637 3.729570 4.411922 0.967513 0.000000 3.733317 3.534713 4.878397 4.493704 2.787796 3.342797 3.003338 4.552783 3.490321 5.877449 5.358585 2.809541 1.852978 5.693029 3.099060 4.092751 3.380881 2.929291 3.262996 4.086601 3.659849 0.000000 2.864134 2.942613 4.004090 3.650571 1.817869 2.381772 2.791514 3.959011 3.470752 4.969512 4.522731 2.982487 2.177025 4.766439 3.000654 3.486153 2.650432 2.947322 3.124312 3.950545 3.419260 0.978564 0.000000 3.748217 3.289738 5.011935 4.350373 3.123934 3.737650 2.302642 5.134348 3.681590 6.413836 5.985683 3.406562 2.491431 6.110226 3.822985 4.799546 4.024925 2.053473 2.503252 4.112623 3.557989 0.970163 1.519650 0.000000 3.750535 3.725674 2.909389 5.032283 4.022962 4.677090 5.399355 1.846134 3.088405 3.954853 3.531926 4.053734 4.555681 3.390776 3.599900 2.802206 3.013914 6.270853 6.690109 2.769617 2.980748 5.500202 4.933115 5.816508 0.000000 3.731072 3.355158 3.212517 5.062742 4.000315 4.799308 4.868497 2.209552 2.240996 4.661727 4.180912 3.504072 4.011118 4.076370 3.271903 3.069942 3.149575 5.713093 6.245822 1.816905 2.168668 5.031752 4.595434 5.263879 0.982851 0.000000 3.032906 3.152515 2.023520 4.214302 3.559456 4.167551 4.943664 2.175158 3.454961 3.523903 3.308500 4.462814 4.782799 2.788333 4.012093 2.987422 2.939427 5.857068 6.179383 3.034736 2.934736 5.406591 4.727166 5.643711 0.967466 1.530093 0.000000 3.322052 4.708214 3.616211 3.157327 2.801690 1.870291 5.437642 4.805403 6.537776 2.794324 3.179065 6.261770 5.857955 2.972838 5.653201 4.276195 3.628924 5.827920 5.375642 6.694862 6.091970 5.086230 4.169904 5.481445 5.820257 6.183497 5.216622 0.000000 3.029658 4.417790 3.330444 2.520966 2.928550 2.136402 5.155799 5.147908 6.684758 3.137052 3.667383 6.647205 6.222602 3.048603 6.108831 4.766486 4.046522 5.587040 5.072993 6.712589 6.020380 5.350044 4.414036 5.588989 5.883850 6.226709 5.159221 0.964236 0.000000 3.356983 4.763694 3.275177 3.472101 2.895630 2.116028 5.780142 4.207341 6.326949 1.844043 2.328232 6.097629 5.843720 2.164954 5.387060 3.741334 3.257629 6.286977 5.951264 6.461675 5.954477 5.376169 4.435552 5.846031 5.222529 5.708769 4.657148 0.981681 1.545693 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:-.5257,-.9183,-.785;.7827,-.8658,-1.375;-1.3183,.0957,-1.4379;-1.1144,-2.1687,-1.0549;-.4067,-.6728,.6309;-1.1973,-1.0157,1.0927;1.9182,-2.2101,-.8216;-.421,2.4811,.334;2.5097,1.6914,-.243;-3.2098,1.188,.4479;-2.4954,1.6651,.9125;2.3799,1.7629,1.5663;2.3937,.8118,1.8003;-2.783,.9456,-.3879;1.4536,2.0311,1.6888;-.5647,2.0732,1.2155;-.4428,1.1168,1.0462;2.3985,-2.8747,-.2987;1.7268,-3.5366,-.1062;2.3827,1.5917,-1.213;2.0349,.6948,-1.3166;2.04,-1.0028,1.9257;1.1403,-.9497,1.5446;2.4807,-1.6344,1.3358;-.1213,2.7473,-1.4681;.8262,2.4871,-1.4899;-.579,1.9499,-1.7694;-2.9971,-1.4402,1.3727;-3.0443,-1.9429,.5513;-3.2553,-.5249,1.1291; 0.5021588 0.4415683 0.3468826 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= 1.24D-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= 401 400 400 400 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49785221670 -1012.49785222 1 1.009393199149e+03 -4.590371497705e+03 1.481686964737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.29% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.80D+01 9.34D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.95D+00 2.17D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.57D-02 2.92D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.91D-04 1.25D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.31D-07 5.31D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.31D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.05D-13 5.79D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.45D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.295 0.085 98.036 0.187 -0.533 88.752 115.318 0.702 116.182 0.365 0.493 109.619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9191S Tue Aug 1 19:08:53 2023 -24.54648 -24.53927 -24.53195 -19.03189 -19.02597 -19.02185 -19.00973 -19.00540 -19.00485 -19.00329 -19.00243 -19.00067 -6.75012 -1.09251 -1.05269 -1.04541 -0.92303 -0.92221 -0.90926 -0.90669 -0.90026 -0.89560 -0.88844 -0.88711 -0.87769 -0.47147 -0.44076 -0.43637 -0.43018 -0.42510 -0.41691 -0.41551 -0.41351 -0.40922 -0.40515 -0.39207 -0.38790 -0.33248 -0.32447 -0.31587 -0.31324 -0.30531 -0.29985 -0.29653 -0.29327 -0.28920 -0.28327 -0.27814 -0.27157 -0.26671 -0.26420 -0.24927 -0.22536 -0.22260 -0.21435 -0.21170 -0.20756 -0.20548 -0.20282 -0.19651 -0.19104 0.08809 0.10803 0.11991 0.13014 0.16730 0.17855 0.18332 0.18597 0.19001 0.21416 0.21805 0.22596 0.23101 0.23715 0.23955 0.24313 0.24843 0.25174 0.25506 0.26478 0.27100 0.27675 0.28572 0.28641 0.29301 0.29961 0.30636 0.30922 0.31195 0.31603 0.32395 0.32720 0.33167 0.33448 0.34075 0.34511 0.34860 0.35121 0.35285 0.35913 0.36284 0.36748 0.37237 0.37946 0.38379 0.38954 0.39553 0.39770 0.40067 0.40765 0.41760 0.42353 0.42814 0.43802 0.44069 0.46099 0.47648 0.47899 0.49087 0.49481 0.50021 0.52227 0.52923 0.55536 0.55677 0.57048 0.59254 0.59865 0.60292 0.61097 0.61650 0.62537 0.63345 0.63576 0.64348 0.64622 0.65912 0.67429 0.67824 0.68355 0.69909 0.70189 0.70931 0.71879 0.72729 0.73852 0.74929 0.76369 0.77418 0.78114 0.78981 0.82502 0.84515 0.89432 1.05152 1.05861 1.06553 1.07253 1.08142 1.08645 1.08957 1.09452 1.09800 1.11508 1.11805 1.12377 1.12728 1.13527 1.14643 1.15380 1.16324 1.17140 1.18120 1.18854 1.19225 1.19799 1.21107 1.22557 1.23735 1.24737 1.25711 1.30635 1.32950 1.34531 1.35297 1.36239 1.38562 1.39255 1.40298 1.40803 1.41175 1.43024 1.43640 1.44633 1.45561 1.46556 1.47354 1.48597 1.48685 1.50478 1.50923 1.51192 1.51369 1.51666 1.52764 1.54953 1.55304 1.55999 1.57446 1.58428 1.60167 1.60822 1.61201 1.62932 1.64250 1.64731 1.66796 1.67597 1.68763 1.69495 1.70421 1.73790 1.74107 1.75565 1.77410 1.78293 1.78691 1.79890 1.80667 1.83688 1.85628 1.86724 1.89696 1.90054 1.91011 1.92969 1.96780 1.97502 2.09680 2.13639 2.17833 2.20532 2.23678 2.25453 2.27785 2.27963 2.29724 2.30218 2.32783 2.33632 2.37155 2.39630 2.40961 2.42247 2.43278 2.45585 2.47777 2.50040 2.52240 2.55695 2.57367 2.59113 2.70033 2.70863 2.72159 2.75977 2.77569 2.78198 2.80521 2.82056 2.83394 2.84419 2.85525 2.88796 2.89631 2.90896 2.94766 2.98718 3.18534 3.20474 3.20769 3.20940 3.22539 3.23167 3.23298 3.24208 3.24545 3.24621 3.25001 3.26726 3.26847 3.27246 3.28753 3.29819 3.30362 3.32257 3.37984 3.42461 3.43544 3.44560 3.45719 3.46644 3.47379 3.48320 3.52858 3.64999 3.78786 3.79619 3.81021 3.84155 3.84786 3.85184 3.85770 3.89742 3.91594 3.92659 3.93518 3.95130 3.95841 3.96426 3.98051 3.99349 4.00440 4.01273 4.02203 4.03808 4.04218 4.04785 4.05427 4.05908 4.07322 4.09788 4.19895 4.32335 4.33764 4.46634 4.76201 4.77157 5.11839 5.14155 5.14329 5.15483 5.15859 5.17457 5.18995 5.26004 5.30243 5.44766 5.46793 5.47548 5.49039 5.52104 5.53258 5.54188 5.56235 5.59123 5.72589 5.73795 5.74132 5.75922 5.76810 5.79250 5.80303 5.82083 5.87032 6.45371 6.48356 6.52160 6.54301 6.55096 6.58360 6.66039 6.73891 6.78186 14.67417 49.98128 49.99143 50.00839 50.02662 50.03563 50.04301 50.05503 50.06915 50.10477 66.95228 66.96408 66.97628 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 1.037186 -0.480713 -0.473295 -0.415263 -0.998609 0.430171 0.294383 0.407559 0.400509 -0.588305 0.326151 -0.707808 0.372346 0.267367 0.313932 -0.776434 0.368640 -0.587108 0.247711 -0.682685 0.277252 -0.700229 0.343751 0.347190 -0.679975 0.378391 0.276540 -0.647765 0.263493 0.385615 -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 1.037186 -0.480713 -0.473295 -0.415263 -0.568438 0.005214 -0.021530 -0.000235 -0.045013 -0.004924 -0.009288 -0.025044 0.001343 -1.00000 -7.45366032e-01 -1.28792615e+00 -4.37168226e-01 1.00295353e+02 8.45455601e-02 9.80357952e+01 1.87120731e-01 -5.33186505e-01 8.87524013e+01 -7.9390 -3.1303 -0.0008 -0.0005 -0.0003 4.7204 34.9659 38.2567 51.3154 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 34.9643 38.2508 51.3141 58.8594 60.2285 66.7875 75.9487 87.7364 93.8384 111.0560 118.7046 129.7551 136.2412 155.8151 169.9441 174.8250 182.1315 198.2427 213.3846 217.3642 233.2279 234.5692 247.2044 258.8954 263.3485 303.3459 354.8155 367.3539 410.4905 424.0137 434.1670 467.1717 475.2251 492.5679 496.6539 514.8997 522.3689 531.8249 548.2825 585.6119 602.6557 621.5232 638.1854 665.3123 691.2300 701.8327 719.0122 740.7406 753.8845 794.6878 829.6192 882.3066 893.9114 940.2514 1003.0543 1010.2547 1053.0544 1085.7601 1306.6920 1663.2648 1682.9867 1696.3729 1703.0969 1705.5487 1722.5909 1723.5108 1739.6721 3415.1428 3464.6493 3476.7391 3504.3584 3517.2904 3541.3261 3559.1051 3591.5140 3615.7098 3679.1724 3692.6083 3733.1810 3755.7789 3779.1453 3789.9188 3840.2044 3873.0376 6.3253 7.3141 7.5770 7.4860 7.2344 7.5468 7.2102 8.3020 7.1900 7.2619 6.5888 6.9963 6.9270 6.9761 7.2439 7.3290 6.9986 7.3672 8.0879 6.7958 7.1505 7.1767 4.6864 4.0823 1.3537 1.1240 4.6493 4.7590 1.2325 1.0491 1.1490 1.1543 1.4044 2.0370 1.1470 1.9659 6.1890 1.1723 1.4381 1.0690 1.0756 1.0577 1.0855 1.0614 1.0548 1.0589 1.0780 8.2235 1.0768 1.0538 1.0604 1.2336 1.0923 2.4381 3.7711 1.3456 1.0932 6.4087 1.2489 1.0792 1.0740 1.0750 1.0707 1.0712 1.0740 1.0718 1.0723 1.0621 1.0604 1.0634 1.0575 1.0686 1.0696 1.0629 1.0641 1.0589 1.0572 1.0694 1.0665 1.0679 1.0660 1.0667 1.0678 1.0700 0.0046 0.0063 0.0118 0.0153 0.0155 0.0198 0.0245 0.0377 0.0373 0.0528 0.0547 0.0694 0.0758 0.0998 0.1233 0.1320 0.1368 0.1706 0.2170 0.1892 0.2292 0.2327 0.1687 0.1612 0.0553 0.0609 0.3449 0.3784 0.1224 0.1111 0.1276 0.1484 0.1869 0.2912 0.1667 0.3071 0.9950 0.1954 0.2547 0.2160 0.2302 0.2407 0.2605 0.2768 0.2969 0.3073 0.3284 2.6585 0.3606 0.3921 0.4300 0.5658 0.5143 1.2700 2.2355 0.8091 0.7143 4.4513 1.2564 1.7591 1.7924 1.8226 1.8298 1.8359 1.8778 1.8758 1.9121 7.2987 7.4999 7.5733 7.6515 7.7892 7.9029 7.9325 8.0872 8.1564 8.4319 8.5913 8.7570 8.8752 8.9699 9.0270 9.2782 9.4570 2.5260 4.6982 0.4493 0.5484 2.3966 0.6750 2.5868 1.0183 1.6860 1.2184 4.9351 5.2174 4.6125 3.5974 17.6459 2.3247 21.4205 22.6061 3.0862 12.0244 31.5974 37.8648 19.7686 4.0270 104.6113 30.0552 33.0492 38.7022 40.0808 5.6925 97.8790 11.9181 29.1838 28.5508 23.7893 4.5682 11.5270 106.4705 75.3196 12.2523 84.9569 175.5297 88.0282 260.7540 64.5848 77.7866 120.9096 23.8050 286.4505 294.3279 331.9791 96.9307 122.9089 396.1199 361.7111 122.5478 33.4840 404.8925 152.4593 69.9858 58.3310 121.7729 126.7035 69.2485 74.7774 51.1094 124.8516 240.5445 322.7426 802.7774 22.9572 595.3258 1264.2952 637.3455 128.5949 467.6571 195.3711 450.7960 269.0978 169.3176 6.4929 390.4601 78.1540 61.3607 -0.07 -0.04 0.02 -0.07 -0.09 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EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.8286447468 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) -0.0351631441 0.000000 1.436272 0.000000 1.443167 2.311478 0.000000 1.408184 2.323577 2.305615 0.000000 1.441892 2.340011 2.387783 2.362267 0.000000 1.996499 3.167392 2.766501 2.438890 0.977673 0.000000 2.764523 1.844586 4.021364 3.041801 3.142922 3.846700 0.000000 3.580361 3.946130 3.104020 4.902107 3.167913 3.661408 5.367935 0.000000 4.039508 3.286814 4.315981 5.356616 3.854676 4.780602 3.988219 3.089661 0.000000 3.627810 4.845800 2.885663 4.232830 3.369533 3.053272 6.281332 3.076093 5.783060 0.000000 3.665388 4.731240 3.061510 4.525033 3.147690 2.984015 6.124052 2.302954 5.136858 0.976640 0.000000 4.599939 4.255841 5.047912 5.876890 3.817433 4.554266 4.658251 3.143220 1.815329 5.729456 4.919977 0.000000 4.266134 3.936050 4.977764 5.416864 3.378476 4.090976 4.028930 3.586045 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3.088405 3.954853 3.531926 4.053734 4.555681 3.390776 3.599900 2.802206 3.013914 6.270853 6.690109 2.769617 2.980748 5.500202 4.933115 5.816508 0.000000 3.731072 3.355158 3.212517 5.062742 4.000315 4.799308 4.868497 2.209552 2.240996 4.661727 4.180912 3.504072 4.011118 4.076370 3.271903 3.069942 3.149575 5.713093 6.245822 1.816905 2.168668 5.031752 4.595434 5.263879 0.982851 0.000000 3.032906 3.152515 2.023520 4.214302 3.559456 4.167551 4.943664 2.175158 3.454961 3.523903 3.308500 4.462814 4.782799 2.788333 4.012093 2.987422 2.939427 5.857068 6.179383 3.034736 2.934736 5.406591 4.727166 5.643711 0.967466 1.530093 0.000000 3.322052 4.708214 3.616211 3.157327 2.801690 1.870291 5.437642 4.805403 6.537776 2.794324 3.179065 6.261770 5.857955 2.972838 5.653201 4.276195 3.628924 5.827920 5.375642 6.694862 6.091970 5.086230 4.169904 5.481445 5.820257 6.183497 5.216622 0.000000 3.029658 4.417790 3.330444 2.520966 2.928550 2.136402 5.155799 5.147908 6.684758 3.137052 3.667383 6.647205 6.222602 3.048603 6.108831 4.766486 4.046522 5.587040 5.072993 6.712589 6.020380 5.350044 4.414036 5.588989 5.883850 6.226709 5.159221 0.964236 0.000000 3.356983 4.763694 3.275177 3.472101 2.895630 2.116028 5.780142 4.207341 6.326949 1.844043 2.328232 6.097629 5.843720 2.164954 5.387060 3.741334 3.257629 6.286977 5.951264 6.461675 5.954477 5.376169 4.435552 5.846031 5.222529 5.708769 4.657148 0.981681 1.545693 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:-.5257,-.9183,-.785;.7827,-.8658,-1.375;-1.3183,.0957,-1.4379;-1.1144,-2.1687,-1.0549;-.4067,-.6728,.6309;-1.1973,-1.0157,1.0927;1.9182,-2.2101,-.8216;-.421,2.4811,.334;2.5097,1.6914,-.243;-3.2098,1.188,.4479;-2.4954,1.6651,.9125;2.3799,1.7629,1.5663;2.3937,.8118,1.8003;-2.783,.9456,-.3879;1.4536,2.0311,1.6888;-.5647,2.0732,1.2155;-.4428,1.1168,1.0462;2.3985,-2.8747,-.2987;1.7268,-3.5366,-.1062;2.3827,1.5917,-1.213;2.0349,.6948,-1.3166;2.04,-1.0028,1.9257;1.1403,-.9497,1.5446;2.4807,-1.6344,1.3358;-.1213,2.7473,-1.4681;.8262,2.4871,-1.4899;-.579,1.9499,-1.7694;-2.9971,-1.4402,1.3727;-3.0443,-1.9429,.5513;-3.2553,-.5249,1.1291; 0.5021588 0.4415683 0.3468826 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= 1.24D-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= 401 400 400 400 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49785221672 -1012.49785222 1 1.009393183328e+03 -4.590371493067e+03 1.481686975919e+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. PT88S Tue Aug 1 19:09:05 2023 -24.54648 -24.53927 -24.53195 -19.03189 -19.02597 -19.02185 -19.00973 -19.00540 -19.00485 -19.00329 -19.00243 -19.00067 -6.75012 -1.09251 -1.05269 -1.04541 -0.92303 -0.92221 -0.90926 -0.90669 -0.90026 -0.89560 -0.88844 -0.88711 -0.87769 -0.47147 -0.44076 -0.43637 -0.43018 -0.42510 -0.41691 -0.41551 -0.41351 -0.40922 -0.40515 -0.39207 -0.38790 -0.33248 -0.32447 -0.31586 -0.31324 -0.30531 -0.29985 -0.29653 -0.29327 -0.28920 -0.28327 -0.27814 -0.27157 -0.26671 -0.26420 -0.24927 -0.22536 -0.22260 -0.21435 -0.21170 -0.20756 -0.20548 -0.20282 -0.19651 -0.19104 0.08809 0.10803 0.11991 0.13014 0.16730 0.17855 0.18332 0.18597 0.19001 0.21416 0.21805 0.22596 0.23101 0.23715 0.23955 0.24313 0.24843 0.25174 0.25506 0.26478 0.27100 0.27675 0.28572 0.28641 0.29301 0.29961 0.30636 0.30922 0.31195 0.31603 0.32395 0.32720 0.33167 0.33448 0.34075 0.34511 0.34860 0.35121 0.35285 0.35913 0.36284 0.36748 0.37237 0.37946 0.38379 0.38954 0.39553 0.39770 0.40067 0.40765 0.41760 0.42353 0.42814 0.43802 0.44069 0.46099 0.47648 0.47899 0.49087 0.49481 0.50021 0.52227 0.52923 0.55536 0.55677 0.57048 0.59254 0.59865 0.60292 0.61097 0.61650 0.62537 0.63345 0.63576 0.64348 0.64622 0.65912 0.67429 0.67824 0.68355 0.69909 0.70189 0.70932 0.71879 0.72729 0.73852 0.74929 0.76369 0.77418 0.78114 0.78981 0.82502 0.84515 0.89432 1.05152 1.05861 1.06553 1.07253 1.08142 1.08645 1.08957 1.09452 1.09800 1.11508 1.11805 1.12377 1.12728 1.13527 1.14643 1.15380 1.16324 1.17140 1.18120 1.18854 1.19225 1.19799 1.21107 1.22557 1.23735 1.24737 1.25711 1.30635 1.32950 1.34531 1.35297 1.36239 1.38562 1.39255 1.40298 1.40803 1.41175 1.43024 1.43640 1.44633 1.45561 1.46556 1.47354 1.48597 1.48685 1.50478 1.50923 1.51192 1.51369 1.51666 1.52764 1.54953 1.55304 1.55999 1.57446 1.58428 1.60167 1.60822 1.61201 1.62932 1.64250 1.64731 1.66796 1.67597 1.68763 1.69495 1.70421 1.73790 1.74107 1.75565 1.77410 1.78293 1.78691 1.79890 1.80667 1.83688 1.85628 1.86724 1.89696 1.90054 1.91011 1.92969 1.96780 1.97502 2.09680 2.13639 2.17833 2.20532 2.23678 2.25453 2.27785 2.27963 2.29724 2.30218 2.32783 2.33632 2.37155 2.39630 2.40961 2.42247 2.43278 2.45585 2.47777 2.50040 2.52240 2.55695 2.57367 2.59113 2.70033 2.70863 2.72159 2.75977 2.77569 2.78198 2.80521 2.82056 2.83394 2.84419 2.85525 2.88796 2.89631 2.90896 2.94766 2.98718 3.18534 3.20474 3.20769 3.20940 3.22539 3.23167 3.23298 3.24208 3.24545 3.24621 3.25001 3.26726 3.26847 3.27246 3.28753 3.29819 3.30362 3.32257 3.37984 3.42461 3.43544 3.44560 3.45719 3.46644 3.47379 3.48320 3.52858 3.64999 3.78786 3.79619 3.81021 3.84155 3.84786 3.85184 3.85770 3.89742 3.91594 3.92659 3.93518 3.95130 3.95841 3.96426 3.98051 3.99349 4.00440 4.01273 4.02203 4.03808 4.04218 4.04785 4.05427 4.05908 4.07322 4.09788 4.19895 4.32335 4.33764 4.46634 4.76201 4.77157 5.11839 5.14155 5.14329 5.15483 5.15859 5.17457 5.18995 5.26004 5.30243 5.44766 5.46793 5.47548 5.49039 5.52104 5.53258 5.54188 5.56235 5.59123 5.72589 5.73795 5.74132 5.75922 5.76810 5.79250 5.80303 5.82083 5.87032 6.45371 6.48356 6.52160 6.54301 6.55096 6.58360 6.66040 6.73891 6.78186 14.67417 49.98128 49.99143 50.00839 50.02662 50.03563 50.04301 50.05503 50.06915 50.10477 66.95228 66.96408 66.97628 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 1.037186 -0.480712 -0.473295 -0.415263 -0.998610 0.430171 0.294383 0.407559 0.400509 -0.588305 0.326151 -0.707808 0.372346 0.267367 0.313932 -0.776433 0.368640 -0.587108 0.247711 -0.682684 0.277251 -0.700229 0.343751 0.347190 -0.679975 0.378391 0.276541 -0.647764 0.263493 0.385615 -1.00000 -1.8945 -3.2736 -1.1112 3.9421 -120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902 -9.3762 3.0354 6.3408 -1.3700 1.9229 1.6902 -14.2446 -60.8691 -27.7899 -15.2703 -14.8666 -30.9445 -13.2214 -5.7254 9.2344 -7.4900 -2314.9375 -1655.0721 -916.3463 39.4537 91.3241 20.3535 26.1854 -18.3866 36.9885 -744.1539 -569.2008 -499.2598 13.6131 16.7239 -42.2644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF29 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4978522 RMSD=3.546e-09 Dipole=-0.3993786,-1.2164294,0.8753496 Quadrupole=-4.1807517,4.8173389,-0.6365872,0.5921919,4.5435359,1.037561 PG=C01 [X(B1F3H17O9)] 0 -0.4105451842 -1.1543370874 0.2869895677 0 0.6085558296 -1.5222087865 -0.6558683135 0 -1.6223954735 -0.9470711197 -0.4687822701 0 -0.6336583044 -2.2205405165 1.1794098007 0 0.0023235077 0.0450805236 0.9725476522 0 -0.4890192638 0.1300312081 1.8135051354 0 2.2085277693 -2.0221540789 0.1139642956 0 -1.0652173964 1.9957745992 -1.2837370635 0 1.6978099044 1.0894797015 -2.3279191034 0 -3.1793616038 1.1374552973 0.7792781336 0 -2.5502691764 1.8162112548 0.4672551765 0 2.0431179174 2.4504844775 -1.1773329488 0 2.4124899514 1.9674277421 -0.4093997473 0 -2.9394520209 0.3718140937 0.2354645987 0 1.1480055189 2.7062117482 -0.8973978207 0 -0.8335052492 2.3531960821 -0.3991282977 0 -0.4721842209 1.5754750475 0.0730482191 0 2.9925665062 -2.0898122444 0.6853707054 0 2.6359631679 -2.4173752698 1.5172344228 0 1.3522928446 0.3139562206 -2.8240536152 0 1.2843167412 -0.383987848 -2.1574692942 0 2.6842332477 0.8052818476 1.0080274047 0 1.7446199962 0.5478808009 1.0999957361 0 3.1231610016 -0.0488306461 0.870006226 0 -1.3579258242 0.8751562962 -2.721355197 0 -0.4188722563 0.6984999724 -2.9515010188 0 -1.6099363653 0.099885013 -2.2003603106 0 -1.9246894852 0.0078510772 3.0059437598 0 -2.0329191319 -0.9351433996 2.8362418352 0 -2.5085227275 0.4547604908 2.3554752974 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4105,-1.1543,.287;.6086,-1.5222,-.6559;-1.6224,-.9471,-.4688;-.6337,-2.2205,1.1794;.0023,.0451,.9725;-.489,.13,1.8135;2.2085,-2.0222,.114;-1.0652,1.9958,-1.2837;1.6978,1.0895,-2.3279;-3.1794,1.1375,.7793;-2.5503,1.8162,.4673;2.0431,2.4505,-1.1773;2.4125,1.9674,-.4094;-2.9395,.3718,.2355;1.148,2.7062,-.8974;-.8335,2.3532,-.3991;-.4722,1.5755,.073;2.9926,-2.0898,.6854;2.636,-2.4174,1.5172;1.3523,.314,-2.8241;1.2843,-.384,-2.1575;2.6842,.8053,1.008;1.7446,.5479,1.1;3.1232,-.0488,.87;-1.3579,.8752,-2.7214;-.4189,.6985,-2.9515;-1.6099,.0999,-2.2004;-1.9247,.0079,3.0059;-2.0329,-.9351,2.8362;-2.5085,.4548,2.3555; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.8286447468 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) -0.0351631441 0.000000 1.436272 0.000000 1.443167 2.311478 0.000000 1.408184 2.323577 2.305615 0.000000 1.441892 2.340011 2.387783 2.362267 0.000000 1.996499 3.167392 2.766501 2.438890 0.977673 0.000000 2.764523 1.844586 4.021364 3.041801 3.142922 3.846700 0.000000 3.580361 3.946130 3.104020 4.902107 3.167913 3.661408 5.367935 0.000000 4.039508 3.286814 4.315981 5.356616 3.854676 4.780602 3.988219 3.089661 0.000000 3.627810 4.845800 2.885663 4.232830 3.369533 3.053272 6.281332 3.076093 5.783060 0.000000 3.665388 4.731240 3.061510 4.525033 3.147690 2.984015 6.124052 2.302954 5.136858 0.976640 0.000000 4.599939 4.255841 5.047912 5.876890 3.817433 4.554266 4.658251 3.143220 1.815329 5.729456 4.919977 0.000000 4.266134 3.936050 4.977764 5.416864 3.378476 4.090976 4.028930 3.586045 2.227617 5.776730 5.041862 0.979541 0.000000 2.954177 4.119485 1.992501 3.595556 3.050261 2.924601 5.678692 2.908260 5.346978 0.969276 1.513761 5.580580 5.621843 0.000000 4.328474 4.269530 4.604922 5.635632 3.448319 4.082346 4.950253 2.356339 2.227667 4.898811 4.041239 0.972104 1.543653 4.841498 0.000000 3.598950 4.142972 3.393960 4.842601 2.812028 3.155452 5.353589 0.981821 3.424145 2.893045 1.996560 2.981615 3.268854 2.960337 2.073470 0.000000 2.738877 3.360798 2.824855 3.957252 1.837489 2.262472 4.486739 1.539223 3.272569 2.831860 2.128800 2.942081 2.950886 2.750016 2.201215 0.978955 0.000000 3.551759 2.793672 4.892423 3.662058 3.685348 4.280401 0.972522 6.085640 4.567735 6.965398 6.784366 4.998541 4.242194 6.438235 5.376747 5.962825 5.080725 0.000000 3.519940 3.103881 4.923380 3.292916 3.646427 4.042595 1.519233 6.404691 5.288040 6.855611 6.776630 5.595375 4.794617 6.364571 5.856245 6.202258 5.262044 0.962528 0.000000 3.865498 2.936950 3.998283 5.137645 4.038427 4.993116 3.850000 3.323469 0.983345 5.847909 5.321604 2.784543 3.112642 5.270965 3.078412 3.849217 3.648746 4.559020 5.287226 0.000000 3.072682 2.001751 3.408475 4.264542 3.409489 4.379221 2.949096 3.456442 1.539849 5.555511 5.141411 3.093652 3.139694 4.913002 3.340014 3.881895 3.449637 3.729570 4.411922 0.967513 0.000000 3.733317 3.534713 4.878397 4.493704 2.787796 3.342797 3.003338 4.552783 3.490321 5.877449 5.358585 2.809541 1.852978 5.693029 3.099060 4.092751 3.380881 2.929291 3.262996 4.086601 3.659849 0.000000 2.864134 2.942613 4.004090 3.650571 1.817869 2.381772 2.791514 3.959011 3.470752 4.969512 4.522731 2.982487 2.177025 4.766439 3.000654 3.486153 2.650432 2.947322 3.124312 3.950545 3.419260 0.978564 0.000000 3.748217 3.289738 5.011935 4.350373 3.123934 3.737650 2.302642 5.134348 3.681590 6.413836 5.985683 3.406562 2.491431 6.110226 3.822985 4.799546 4.024925 2.053473 2.503252 4.112623 3.557989 0.970163 1.519650 0.000000 3.750535 3.725674 2.909389 5.032283 4.022962 4.677090 5.399355 1.846134 3.088405 3.954853 3.531926 4.053734 4.555681 3.390776 3.599900 2.802206 3.013914 6.270853 6.690109 2.769617 2.980748 5.500202 4.933115 5.816508 0.000000 3.731072 3.355158 3.212517 5.062742 4.000315 4.799308 4.868497 2.209552 2.240996 4.661727 4.180912 3.504072 4.011118 4.076370 3.271903 3.069942 3.149575 5.713093 6.245822 1.816905 2.168668 5.031752 4.595434 5.263879 0.982851 0.000000 3.032906 3.152515 2.023520 4.214302 3.559456 4.167551 4.943664 2.175158 3.454961 3.523903 3.308500 4.462814 4.782799 2.788333 4.012093 2.987422 2.939427 5.857068 6.179383 3.034736 2.934736 5.406591 4.727166 5.643711 0.967466 1.530093 0.000000 3.322052 4.708214 3.616211 3.157327 2.801690 1.870291 5.437642 4.805403 6.537776 2.794324 3.179065 6.261770 5.857955 2.972838 5.653201 4.276195 3.628924 5.827920 5.375642 6.694862 6.091970 5.086230 4.169904 5.481445 5.820257 6.183497 5.216622 0.000000 3.029658 4.417790 3.330444 2.520966 2.928550 2.136402 5.155799 5.147908 6.684758 3.137052 3.667383 6.647205 6.222602 3.048603 6.108831 4.766486 4.046522 5.587040 5.072993 6.712589 6.020380 5.350044 4.414036 5.588989 5.883850 6.226709 5.159221 0.964236 0.000000 3.356983 4.763694 3.275177 3.472101 2.895630 2.116028 5.780142 4.207341 6.326949 1.844043 2.328232 6.097629 5.843720 2.164954 5.387060 3.741334 3.257629 6.286977 5.951264 6.461675 5.954477 5.376169 4.435552 5.846031 5.222529 5.708769 4.657148 0.981681 1.545693 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:-.5257,-.9183,-.785;.7827,-.8658,-1.375;-1.3183,.0957,-1.4379;-1.1144,-2.1687,-1.0549;-.4067,-.6728,.6309;-1.1973,-1.0157,1.0927;1.9182,-2.2101,-.8216;-.421,2.4811,.334;2.5097,1.6914,-.243;-3.2098,1.188,.4479;-2.4954,1.6651,.9125;2.3799,1.7629,1.5663;2.3937,.8118,1.8003;-2.783,.9456,-.3879;1.4536,2.0311,1.6888;-.5647,2.0732,1.2155;-.4428,1.1168,1.0462;2.3985,-2.8747,-.2987;1.7268,-3.5366,-.1062;2.3827,1.5917,-1.213;2.0349,.6948,-1.3166;2.04,-1.0028,1.9257;1.1403,-.9497,1.5446;2.4807,-1.6344,1.3358;-.1213,2.7473,-1.4681;.8262,2.4871,-1.4899;-.579,1.9499,-1.7694;-2.9971,-1.4402,1.3727;-3.0443,-1.9429,.5513;-3.2553,-.5249,1.1291; 0.5021588 0.4415683 0.3468826 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= 1.24D-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= 401 400 400 400 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49785221672 -1012.49785222 1 1.009393183328e+03 -4.590371493067e+03 1.481686975919e+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. PT4381.500S Tue Aug 1 19:19:29 2023 -24.54648 -24.53927 -24.53195 -19.03189 -19.02597 -19.02185 -19.00973 -19.00540 -19.00485 -19.00329 -19.00243 -19.00067 -6.75012 -1.09251 -1.05269 -1.04541 -0.92303 -0.92221 -0.90926 -0.90669 -0.90026 -0.89560 -0.88844 -0.88711 -0.87769 -0.47147 -0.44076 -0.43637 -0.43018 -0.42510 -0.41691 -0.41551 -0.41351 -0.40922 -0.40515 -0.39207 -0.38790 -0.33248 -0.32447 -0.31586 -0.31324 -0.30531 -0.29985 -0.29653 -0.29327 -0.28920 -0.28327 -0.27814 -0.27157 -0.26671 -0.26420 -0.24927 -0.22536 -0.22260 -0.21435 -0.21170 -0.20756 -0.20548 -0.20282 -0.19651 -0.19104 0.08809 0.10803 0.11991 0.13014 0.16730 0.17855 0.18332 0.18597 0.19001 0.21416 0.21805 0.22596 0.23101 0.23715 0.23955 0.24313 0.24843 0.25174 0.25506 0.26478 0.27100 0.27675 0.28572 0.28641 0.29301 0.29961 0.30636 0.30922 0.31195 0.31603 0.32395 0.32720 0.33167 0.33448 0.34075 0.34511 0.34860 0.35121 0.35285 0.35913 0.36284 0.36748 0.37237 0.37946 0.38379 0.38954 0.39553 0.39770 0.40067 0.40765 0.41760 0.42353 0.42814 0.43802 0.44069 0.46099 0.47648 0.47899 0.49087 0.49481 0.50021 0.52227 0.52923 0.55536 0.55677 0.57048 0.59254 0.59865 0.60292 0.61097 0.61650 0.62537 0.63345 0.63576 0.64348 0.64622 0.65912 0.67429 0.67824 0.68355 0.69909 0.70189 0.70932 0.71879 0.72729 0.73852 0.74929 0.76369 0.77418 0.78114 0.78981 0.82502 0.84515 0.89432 1.05152 1.05861 1.06553 1.07253 1.08142 1.08645 1.08957 1.09452 1.09800 1.11508 1.11805 1.12377 1.12728 1.13527 1.14643 1.15380 1.16324 1.17140 1.18120 1.18854 1.19225 1.19799 1.21107 1.22557 1.23735 1.24737 1.25711 1.30635 1.32950 1.34531 1.35297 1.36239 1.38562 1.39255 1.40298 1.40803 1.41175 1.43024 1.43640 1.44633 1.45561 1.46556 1.47354 1.48597 1.48685 1.50478 1.50923 1.51192 1.51369 1.51666 1.52764 1.54953 1.55304 1.55999 1.57446 1.58428 1.60167 1.60822 1.61201 1.62932 1.64250 1.64731 1.66796 1.67597 1.68763 1.69495 1.70421 1.73790 1.74107 1.75565 1.77410 1.78293 1.78691 1.79890 1.80667 1.83688 1.85628 1.86724 1.89696 1.90054 1.91011 1.92969 1.96780 1.97502 2.09680 2.13639 2.17833 2.20532 2.23678 2.25453 2.27785 2.27963 2.29724 2.30218 2.32783 2.33632 2.37155 2.39630 2.40961 2.42247 2.43278 2.45585 2.47777 2.50040 2.52240 2.55695 2.57367 2.59113 2.70033 2.70863 2.72159 2.75977 2.77569 2.78198 2.80521 2.82056 2.83394 2.84419 2.85525 2.88796 2.89631 2.90896 2.94766 2.98718 3.18534 3.20474 3.20769 3.20940 3.22539 3.23167 3.23298 3.24208 3.24545 3.24621 3.25001 3.26726 3.26847 3.27246 3.28753 3.29819 3.30362 3.32257 3.37984 3.42461 3.43544 3.44560 3.45719 3.46644 3.47379 3.48320 3.52858 3.64999 3.78786 3.79619 3.81021 3.84155 3.84786 3.85184 3.85770 3.89742 3.91594 3.92659 3.93518 3.95130 3.95841 3.96426 3.98051 3.99349 4.00440 4.01273 4.02203 4.03808 4.04218 4.04785 4.05427 4.05908 4.07322 4.09788 4.19895 4.32335 4.33764 4.46634 4.76201 4.77157 5.11839 5.14155 5.14329 5.15483 5.15859 5.17457 5.18995 5.26004 5.30243 5.44766 5.46793 5.47548 5.49039 5.52104 5.53258 5.54188 5.56235 5.59123 5.72589 5.73795 5.74132 5.75922 5.76810 5.79250 5.80303 5.82083 5.87032 6.45371 6.48356 6.52160 6.54301 6.55096 6.58360 6.66040 6.73891 6.78186 14.67417 49.98128 49.99143 50.00839 50.02662 50.03563 50.04301 50.05503 50.06915 50.10477 66.95228 66.96408 66.97628 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 1.037186 -0.480712 -0.473295 -0.415263 -0.998610 0.430171 0.294383 0.407559 0.400509 -0.588305 0.326151 -0.707808 0.372346 0.267367 0.313932 -0.776433 0.368640 -0.587108 0.247711 -0.682684 0.277251 -0.700229 0.343751 0.347190 -0.679975 0.378391 0.276541 -0.647764 0.263493 0.385615 -1.00000 -1.8945 -3.2736 -1.1112 3.9421 -120.6557 -108.2441 -104.9387 -1.3700 1.9229 1.6902 -9.3762 3.0354 6.3408 -1.3700 1.9229 1.6902 -14.2446 -60.8691 -27.7899 -15.2703 -14.8666 -30.9445 -13.2214 -5.7254 9.2344 -7.4900 -2314.9375 -1655.0721 -916.3463 39.4537 91.3241 20.3535 26.1854 -18.3866 36.9885 -744.1539 -569.2008 -499.2598 13.6131 16.7239 -42.2644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF29 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4978522 RMSD=3.546e-09 Dipole=-0.3993786,-1.2164294,0.8753496 Quadrupole=-4.1807517,4.8173389,-0.6365872,0.5921919,4.5435359,1.037561 PG=C01 [X(B1F3H17O9)] 0 -0.4105451842 -1.1543370874 0.2869895677 0 0.6085558296 -1.5222087865 -0.6558683135 0 -1.6223954735 -0.9470711197 -0.4687822701 0 -0.6336583044 -2.2205405165 1.1794098007 0 0.0023235077 0.0450805236 0.9725476522 0 -0.4890192638 0.1300312081 1.8135051354 0 2.2085277693 -2.0221540789 0.1139642956 0 -1.0652173964 1.9957745992 -1.2837370635 0 1.6978099044 1.0894797015 -2.3279191034 0 -3.1793616038 1.1374552973 0.7792781336 0 -2.5502691764 1.8162112548 0.4672551765 0 2.0431179174 2.4504844775 -1.1773329488 0 2.4124899514 1.9674277421 -0.4093997473 0 -2.9394520209 0.3718140937 0.2354645987 0 1.1480055189 2.7062117482 -0.8973978207 0 -0.8335052492 2.3531960821 -0.3991282977 0 -0.4721842209 1.5754750475 0.0730482191 0 2.9925665062 -2.0898122444 0.6853707054 0 2.6359631679 -2.4173752698 1.5172344228 0 1.3522928446 0.3139562206 -2.8240536152 0 1.2843167412 -0.383987848 -2.1574692942 0 2.6842332477 0.8052818476 1.0080274047 0 1.7446199962 0.5478808009 1.0999957361 0 3.1231610016 -0.0488306461 0.870006226 0 -1.3579258242 0.8751562962 -2.721355197 0 -0.4188722563 0.6984999724 -2.9515010188 0 -1.6099363653 0.099885013 -2.2003603106 0 -1.9246894852 0.0078510772 3.0059437598 0 -2.0329191319 -0.9351433996 2.8362418352 0 -2.5085227275 0.4547604908 2.3554752974 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4105,-1.1543,.287;.6086,-1.5222,-.6559;-1.6224,-.9471,-.4688;-.6337,-2.2205,1.1794;.0023,.0451,.9725;-.489,.13,1.8135;2.2085,-2.0222,.114;-1.0652,1.9958,-1.2837;1.6978,1.0895,-2.3279;-3.1794,1.1375,.7793;-2.5503,1.8162,.4673;2.0431,2.4505,-1.1773;2.4125,1.9674,-.4094;-2.9395,.3718,.2355;1.148,2.7062,-.8974;-.8335,2.3532,-.3991;-.4722,1.5755,.073;2.9926,-2.0898,.6854;2.636,-2.4174,1.5172;1.3523,.314,-2.8241;1.2843,-.384,-2.1575;2.6842,.8053,1.008;1.7446,.5479,1.1;3.1232,-.0488,.87;-1.3579,.8752,-2.7214;-.4189,.6985,-2.9515;-1.6099,.0999,-2.2004;-1.9247,.0079,3.0059;-2.0329,-.9351,2.8362;-2.5085,.4548,2.3555; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1086.8286447468 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) -0.0351631441 0.000000 1.436272 0.000000 1.443167 2.311478 0.000000 1.408184 2.323577 2.305615 0.000000 1.441892 2.340011 2.387783 2.362267 0.000000 1.996499 3.167392 2.766501 2.438890 0.977673 0.000000 2.764523 1.844586 4.021364 3.041801 3.142922 3.846700 0.000000 3.580361 3.946130 3.104020 4.902107 3.167913 3.661408 5.367935 0.000000 4.039508 3.286814 4.315981 5.356616 3.854676 4.780602 3.988219 3.089661 0.000000 3.627810 4.845800 2.885663 4.232830 3.369533 3.053272 6.281332 3.076093 5.783060 0.000000 3.665388 4.731240 3.061510 4.525033 3.147690 2.984015 6.124052 2.302954 5.136858 0.976640 0.000000 4.599939 4.255841 5.047912 5.876890 3.817433 4.554266 4.658251 3.143220 1.815329 5.729456 4.919977 0.000000 4.266134 3.936050 4.977764 5.416864 3.378476 4.090976 4.028930 3.586045 2.227617 5.776730 5.041862 0.979541 0.000000 2.954177 4.119485 1.992501 3.595556 3.050261 2.924601 5.678692 2.908260 5.346978 0.969276 1.513761 5.580580 5.621843 0.000000 4.328474 4.269530 4.604922 5.635632 3.448319 4.082346 4.950253 2.356339 2.227667 4.898811 4.041239 0.972104 1.543653 4.841498 0.000000 3.598950 4.142972 3.393960 4.842601 2.812028 3.155452 5.353589 0.981821 3.424145 2.893045 1.996560 2.981615 3.268854 2.960337 2.073470 0.000000 2.738877 3.360798 2.824855 3.957252 1.837489 2.262472 4.486739 1.539223 3.272569 2.831860 2.128800 2.942081 2.950886 2.750016 2.201215 0.978955 0.000000 3.551759 2.793672 4.892423 3.662058 3.685348 4.280401 0.972522 6.085640 4.567735 6.965398 6.784366 4.998541 4.242194 6.438235 5.376747 5.962825 5.080725 0.000000 3.519940 3.103881 4.923380 3.292916 3.646427 4.042595 1.519233 6.404691 5.288040 6.855611 6.776630 5.595375 4.794617 6.364571 5.856245 6.202258 5.262044 0.962528 0.000000 3.865498 2.936950 3.998283 5.137645 4.038427 4.993116 3.850000 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3.088405 3.954853 3.531926 4.053734 4.555681 3.390776 3.599900 2.802206 3.013914 6.270853 6.690109 2.769617 2.980748 5.500202 4.933115 5.816508 0.000000 3.731072 3.355158 3.212517 5.062742 4.000315 4.799308 4.868497 2.209552 2.240996 4.661727 4.180912 3.504072 4.011118 4.076370 3.271903 3.069942 3.149575 5.713093 6.245822 1.816905 2.168668 5.031752 4.595434 5.263879 0.982851 0.000000 3.032906 3.152515 2.023520 4.214302 3.559456 4.167551 4.943664 2.175158 3.454961 3.523903 3.308500 4.462814 4.782799 2.788333 4.012093 2.987422 2.939427 5.857068 6.179383 3.034736 2.934736 5.406591 4.727166 5.643711 0.967466 1.530093 0.000000 3.322052 4.708214 3.616211 3.157327 2.801690 1.870291 5.437642 4.805403 6.537776 2.794324 3.179065 6.261770 5.857955 2.972838 5.653201 4.276195 3.628924 5.827920 5.375642 6.694862 6.091970 5.086230 4.169904 5.481445 5.820257 6.183497 5.216622 0.000000 3.029658 4.417790 3.330444 2.520966 2.928550 2.136402 5.155799 5.147908 6.684758 3.137052 3.667383 6.647205 6.222602 3.048603 6.108831 4.766486 4.046522 5.587040 5.072993 6.712589 6.020380 5.350044 4.414036 5.588989 5.883850 6.226709 5.159221 0.964236 0.000000 3.356983 4.763694 3.275177 3.472101 2.895630 2.116028 5.780142 4.207341 6.326949 1.844043 2.328232 6.097629 5.843720 2.164954 5.387060 3.741334 3.257629 6.286977 5.951264 6.461675 5.954477 5.376169 4.435552 5.846031 5.222529 5.708769 4.657148 0.981681 1.545693 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:-.5257,-.9183,-.785;.7827,-.8658,-1.375;-1.3183,.0957,-1.4379;-1.1144,-2.1687,-1.0549;-.4067,-.6728,.6309;-1.1973,-1.0157,1.0927;1.9182,-2.2101,-.8216;-.421,2.4811,.334;2.5097,1.6914,-.243;-3.2098,1.188,.4479;-2.4954,1.6651,.9125;2.3799,1.7629,1.5663;2.3937,.8118,1.8003;-2.783,.9456,-.3879;1.4536,2.0311,1.6888;-.5647,2.0732,1.2155;-.4428,1.1168,1.0462;2.3985,-2.8747,-.2987;1.7268,-3.5366,-.1062;2.3827,1.5917,-1.213;2.0349,.6948,-1.3166;2.04,-1.0028,1.9257;1.1403,-.9497,1.5446;2.4807,-1.6344,1.3358;-.1213,2.7473,-1.4681;.8262,2.4871,-1.4899;-.579,1.9499,-1.7694;-2.9971,-1.4402,1.3727;-3.0443,-1.9429,.5513;-3.2553,-.5249,1.1291; 0.5021588 0.4415683 0.3468826 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= 3.58D-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= 732 731 731 731 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50445328699 -1012.54864468612 -0.044191399130 -1012.54890426531 -0.000259579196 -1012.54939213181 -0.000487866499 -1012.54942729879 -0.000035166973 -1012.54942867966 -0.000001380878 -1012.54942884745 -0.000000167783 -1012.54942886927 -0.000000021828 -1012.54942886957 -0.000000000296 -1012.54942886969 -0.000000000116 -1012.54942887 10 1.009230184105e+03 -4.590812882643e+03 1.482239788066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.41393 5.41919 5.42855 5.42920 5.43633 5.44019 5.45017 5.45521 5.46626 5.48163 5.49285 5.50707 5.51354 5.52331 5.53815 5.54462 5.55924 5.56867 5.57443 5.58622 5.59870 5.62004 5.63991 5.66114 5.69392 5.69837 5.70836 5.71208 5.71599 5.72076 5.72408 5.72901 5.74047 5.75341 5.76829 5.78280 5.79675 5.79854 5.80760 5.81578 5.84029 5.84921 5.87479 5.88204 5.90983 5.92258 5.93650 5.93947 5.96917 5.99796 6.02029 6.04054 6.10624 6.23488 6.58375 6.62779 6.63622 6.68574 6.70421 6.73304 6.76388 6.76698 6.77114 6.78449 6.81404 6.83888 6.85879 6.86661 6.92355 6.97313 6.98279 7.00976 7.04708 7.07906 7.08506 7.09407 7.10222 7.10951 7.12669 7.13031 7.14193 7.14924 7.16495 7.17532 7.18720 7.19338 7.20788 7.22392 7.23042 7.24010 7.24715 7.26305 7.35532 7.45612 7.49409 7.50081 7.55225 7.57835 7.77773 8.16456 8.18591 14.45204 14.46515 14.47611 14.48471 14.48730 14.49231 14.49532 14.49833 14.50106 14.50570 14.50782 14.51704 14.52232 14.52802 14.53449 14.53812 14.54417 14.55062 14.55775 14.56726 14.57691 14.58372 14.58839 14.61322 14.64041 14.68013 14.72285 14.76268 14.78569 14.79269 14.79610 14.81383 14.81541 14.82044 14.83591 14.90483 15.10638 15.17998 15.19877 15.19944 15.20355 15.20785 15.20843 15.21398 15.22604 16.14124 19.46960 19.48032 19.49519 19.50104 19.52062 19.52656 19.53784 19.55267 19.58171 19.61338 19.61744 19.69146 19.71876 19.75601 19.77049 50.10910 50.13411 50.13769 50.15724 50.16898 50.17524 50.17882 50.18793 50.33787 67.10810 67.18453 67.19801 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 1.305448 -0.517261 -0.538397 -0.475152 -1.032559 0.406390 0.329427 0.383183 0.391761 -0.628005 0.308497 -0.664625 0.370349 0.289274 0.284324 -0.824465 0.438458 -0.584125 0.230330 -0.698318 0.300422 -0.785675 0.454180 0.315339 -0.653020 0.361230 0.261520 -0.700488 0.269777 0.402182 -1.00000 -1.7085 -2.9983 -0.9601 3.5820 -118.7176 -106.8236 -103.6381 -1.4038 1.6286 1.4681 -8.9912 2.9029 6.0883 -1.4038 1.6286 1.4681 -10.8975 -56.1974 -26.1482 -13.7107 -14.0087 -29.2284 -13.1628 -5.4710 9.5305 -7.2153 -2285.2356 -1638.8566 -909.3788 34.1989 87.2100 19.7716 22.8540 -19.3961 34.9938 -730.0109 -559.5476 -493.0928 12.3706 15.4612 -39.4197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF29 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5494289 RMSD=4.222e-09 Dipole=-0.3501105,-1.0974687,0.8117777 Quadrupole=-4.0310514,4.5003954,-0.469344,0.4263699,4.3558737,1.0704882 PG=C01 [X(B1F3H17O9)] 0 -0.4105451842 -1.1543370874 0.2869895677 0 0.6085558296 -1.5222087865 -0.6558683135 0 -1.6223954735 -0.9470711197 -0.4687822701 0 -0.6336583044 -2.2205405165 1.1794098007 0 0.0023235077 0.0450805236 0.9725476522 0 -0.4890192638 0.1300312081 1.8135051354 0 2.2085277693 -2.0221540789 0.1139642956 0 -1.0652173964 1.9957745992 -1.2837370635 0 1.6978099044 1.0894797015 -2.3279191034 0 -3.1793616038 1.1374552973 0.7792781336 0 -2.5502691764 1.8162112548 0.4672551765 0 2.0431179174 2.4504844775 -1.1773329488 0 2.4124899514 1.9674277421 -0.4093997473 0 -2.9394520209 0.3718140937 0.2354645987 0 1.1480055189 2.7062117482 -0.8973978207 0 -0.8335052492 2.3531960821 -0.3991282977 0 -0.4721842209 1.5754750475 0.0730482191 0 2.9925665062 -2.0898122444 0.6853707054 0 2.6359631679 -2.4173752698 1.5172344228 0 1.3522928446 0.3139562206 -2.8240536152 0 1.2843167412 -0.383987848 -2.1574692942 0 2.6842332477 0.8052818476 1.0080274047 0 1.7446199962 0.5478808009 1.0999957361 0 3.1231610016 -0.0488306461 0.870006226 0 -1.3579258242 0.8751562962 -2.721355197 0 -0.4188722563 0.6984999724 -2.9515010188 0 -1.6099363653 0.099885013 -2.2003603106 0 -1.9246894852 0.0078510772 3.0059437598 0 -2.0329191319 -0.9351433996 2.8362418352 0 -2.5085227275 0.4547604908 2.3554752974