Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization acidity/ CONF19 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8483,-.0529,-.1527;-1.3005,-.5209,-1.3707;-1.3974,1.2745,.0357;-3.2431,-.0647,-.2309;-1.3978,-.8976,.9524;-2.1561,-1.3304,1.3441;1.3056,.6261,1.9932;.5489,1.7714,.2391;1.3745,-1.6293,1.5878;1.6622,-.6604,-1.2863;.7403,-.599,-1.5683;3.4989,1.7795,-2.0798;3.0223,2.1616,-1.3376;1.6374,-1.3345,-.5727;3.1466,.8853,-2.1119;1.4905,1.5923,.3584;1.6259,.7978,-.196;.9887,-.0315,2.6376;.0674,-.1517,2.3726;1.1714,-2.2719,.885;.2228,-2.1118,.7627; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141426/Gau-1792.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141426/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 10 12 12 13 13 14 16 18 20 2 3 4 5 11 8 6 19 21 16 18 16 18 20 11 14 15 17 13 15 16 17 20 17 19 21 1.4151 1.4145 1.397 1.4621 2.0519 2.019 0.957 2.1726 2.0338 1.9079 0.9737 0.9658 1.9503 0.9737 0.966 0.9819 2.2966 1.8211 0.9613 0.9616 2.3553 2.2613 1.7947 0.9782 0.9662 0.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 1 6 6 19 16 3 18 11 11 11 14 14 15 2 13 12 12 10 10 7 7 7 8 8 10 7 7 9 5 9 9 14 5 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 8 9 10 10 10 10 10 10 11 12 13 13 14 15 16 16 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 11 8 6 19 21 19 21 21 18 16 20 14 15 17 15 17 17 10 15 16 17 20 12 8 13 17 13 17 13 9 19 19 18 14 21 21 20 107.5537 109.6032 109.8905 109.4877 110.0745 110.1873 118.7166 123.4819 109.0579 120.2348 121.3269 114.9618 113.5539 74.2517 160.1474 155.0296 152.6064 103.3937 117.9793 96.0206 137.6973 96.5517 71.8923 157.446 102.3486 141.4748 117.1407 162.8211 148.28 96.0461 143.3643 95.036 120.0162 102.4506 99.6933 97.627 102.2916 86.5099 149.8893 100.7987 100.7347 93.7411 150.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 10 10 17 17 16 16 1 1 -1 -2 173.5426 estimate D2E/DX2|estimate D2E/DX2 182.8896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 21 1 6 19 18 18 18 16 16 3 3 3 20 20 18 18 14 15 17 11 15 17 11 14 17 11 11 14 14 15 15 11 14 15 15 15 13 12 12 12 10 10 7 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 13 13 13 14 14 18 18 20 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 11 8 19 19 19 21 21 21 16 16 16 18 18 16 16 16 18 18 20 20 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 13 15 16 16 17 20 20 19 19 21 21 11 11 11 8 8 8 6 19 21 6 19 21 6 19 21 10 16 18 18 18 20 20 20 8 13 17 9 19 7 13 17 7 19 14 21 2 2 2 20 20 20 12 12 12 7 8 7 8 7 8 13 13 13 16 17 10 7 8 10 9 21 5 5 5 5 60.3705 179.3231 -59.4506 -62.1551 178.8183 57.5491 -116.6355 107.4644 18.2104 125.0898 -10.8103 -100.0643 4.2396 -131.6604 139.0856 25.125 -9.766 -89.1595 137.3545 28.2855 95.6232 -131.3515 -20.5339 51.7032 -118.5074 -51.416 55.5594 -32.5103 -57.2341 116.0368 39.2994 -79.6649 22.2828 76.4793 -19.4769 40.703 -130.1924 -57.5216 -46.2124 121.8043 51.5968 77.719 -89.0598 -9.4862 100.65 3.6974 -3.3346 -100.2872 -141.1562 121.8913 -113.1898 142.5355 4.3166 4.7971 3.4072 4.005 71.2505 -97.489 -8.61 -67.1116 34.5714 70.2797 -26.7742 21.634 -80.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 651.5655298234 21 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00184 0.00401 0.00567 0.00686 0.00828 0.00916 0.01004 0.01174 0.01310 0.01407 0.01480 0.01776 0.02455 0.02988 0.03547 0.03667 0.03816 0.04112 0.04322 0.04744 0.04968 0.05283 0.05717 0.05923 0.06496 0.07077 0.07963 0.08372 0.08874 0.09056 0.10821 0.11693 0.12457 0.12980 0.13602 0.14478 0.14818 0.15548 0.17071 0.17548 0.18360 0.31583 0.36806 0.39003 0.41645 0.44663 0.45149 0.47552 0.47877 0.49691 0.50280 0.50970 0.51565 0.52855 0.55992 0.58304 -7.01024006e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.70098 2.69551 2.65596 2.77187 3.53348 3.62933 1.81391 3.74640 3.68798 3.69218 1.84272 1.83505 3.75782 1.84352 1.83796 1.85560 3.83386 3.49552 1.82591 1.83311 4.34535 4.07844 3.48315 1.84981 1.84002 1.84314 1.87176 1.91785 1.91295 1.91862 1.91885 1.92316 2.16761 2.16478 1.89771 2.02834 2.07573 2.03008 2.05711 1.32403 2.72081 2.69354 2.56003 1.79956 2.12027 1.66205 2.35233 1.72164 1.25554 2.74315 1.78525 2.41847 1.98053 2.77716 2.69891 1.63690 2.46409 1.65161 2.15704 1.78795 1.69385 1.77538 1.79090 1.47961 2.72770 1.78185 1.75336 1.65656 2.64979 3.03342 3.20628 1.03837 3.12331 -1.04411 -0.95529 -3.03974 1.12339 -2.15164 1.80103 0.26919 2.07827 -0.25225 -1.78409 -0.03907 -2.36959 2.38175 0.36472 -0.30260 -1.68620 2.32800 0.33133 1.67337 -2.25343 -0.28858 0.96518 -1.91793 -0.82948 0.96228 -0.55963 -0.93092 2.01712 0.73748 -1.41917 0.35803 1.32919 -0.37061 0.80504 -2.19952 -0.94293 -0.78877 2.18796 0.91243 1.35565 -1.59739 -0.12771 1.70999 0.05809 -0.10139 -1.75329 -2.44139 2.18989 -2.04818 2.41747 0.07153 0.11260 0.08986 0.02104 1.18440 -1.64602 -0.15346 -1.22932 0.54772 1.42469 -0.33584 0.37348 -1.42908 0.00002 0.00004 -0.00009 0.00009 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00015 -0.00009 0.00005 0.00013 -0.00011 0.00012 0.00001 -0.00003 0.00022 0.00022 -0.00003 -0.00001 -0.00090 0.00002 -0.00001 -0.00000 -0.00151 0.00139 -0.00004 0.00002 0.00195 0.00128 -0.00012 -0.00009 0.00001 -0.00001 0.00005 0.00004 0.00001 -0.00003 0.00006 -0.00012 0.00011 -0.00023 -0.00023 0.00047 0.00020 -0.00051 0.00015 -0.00000 0.00020 0.00010 0.00011 -0.00001 0.00061 -0.00026 -0.00067 0.00003 -0.00019 0.00009 0.00000 -0.00091 -0.00069 -0.00003 0.00128 0.00017 -0.00102 -0.00041 0.00073 0.00007 -0.00044 -0.00012 0.00002 0.00040 -0.00051 0.00027 -0.00002 0.00003 -0.00018 0.00013 -0.00011 0.00060 0.00061 0.00050 -0.00054 -0.00059 -0.00046 -0.00053 0.00001 -0.00033 -0.00063 -0.00009 -0.00043 -0.00055 -0.00001 -0.00035 -0.00062 0.00140 0.00066 0.00106 0.00086 -0.00030 -0.00023 -0.00082 -0.00106 -0.00068 -0.00112 0.00113 0.00074 -0.00073 -0.00136 -0.00111 0.00007 0.00017 -0.00001 -0.00010 0.00044 0.00092 0.00048 -0.00050 -0.00090 -0.00076 -0.00069 -0.00015 -0.00002 0.00026 0.00013 0.00030 0.00017 0.00099 0.00086 -0.00069 -0.00065 0.00005 0.00057 0.00031 -0.00027 -0.00088 -0.00026 -0.00026 0.00063 0.00065 -0.00075 -0.00071 0.00062 0.00034 -0.00009 -0.00003 -0.00025 0.00030 0.00015 -0.00100 -0.00002 0.00027 0.00014 -0.00009 0.00002 0.00002 -0.00083 0.00003 -0.00001 0.00001 0.00162 0.00022 0.00002 -0.00002 -0.00077 0.00097 0.00037 0.00002 0.00000 0.00001 0.00004 0.00013 -0.00019 0.00014 -0.00029 0.00016 0.00054 0.00059 0.00041 0.00008 -0.00060 0.00022 -0.00024 0.00001 0.00049 -0.00028 0.00023 -0.00003 -0.00007 -0.00039 0.00001 -0.00019 0.00001 -0.00022 -0.00003 0.00023 0.00018 -0.00059 -0.00020 -0.00033 0.00028 -0.00033 0.00024 0.00006 0.00005 -0.00036 0.00013 0.00033 -0.00058 0.00040 -0.00005 0.00025 -0.00001 0.00076 0.00049 -0.00117 -0.00090 -0.00074 0.00060 0.00035 0.00025 0.00074 -0.00006 0.00017 0.00097 0.00017 0.00040 0.00088 0.00008 0.00031 0.00117 0.00078 0.00159 0.00064 0.00091 0.00057 0.00019 0.00045 0.00054 -0.00038 0.00054 -0.00041 -0.00070 -0.00081 -0.00010 -0.00122 0.00030 0.00052 0.00045 0.00012 -0.00042 0.00010 -0.00012 -0.00059 -0.00122 -0.00105 -0.00032 0.00040 0.00013 -0.00025 0.00002 -0.00019 0.00009 -0.00021 0.00006 -0.00011 0.00001 -0.00006 -0.00004 -0.00005 -0.00006 0.00046 -0.00059 0.00008 0.00074 0.00080 -0.00132 -0.00102 -0.00071 -0.00117 -0.00024 -0.00012 -0.00020 0.00043 0.00004 -0.00089 -0.00001 0.00024 0.00036 0.00013 -0.00001 0.00001 -0.00174 0.00005 -0.00002 0.00000 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-0.00173 -0.00010 -0.00083 2.70074 2.69539 2.65575 2.77230 3.53351 3.62844 1.81390 3.74664 3.68834 3.69230 1.84271 1.83506 3.75608 1.84357 1.83794 1.85560 3.83397 3.49712 1.82590 1.83311 4.34654 4.08068 3.48340 1.84974 1.84003 1.84314 1.87185 1.91801 1.91277 1.91873 1.91862 1.92320 2.16826 2.16514 1.89789 2.02888 2.07533 2.02978 2.05703 1.32403 2.72151 2.69336 2.56036 1.79953 2.12081 1.66141 2.35167 1.72148 1.25536 2.74302 1.78523 2.41779 1.98002 2.77654 2.70000 1.63674 2.46335 1.65086 2.15801 1.78808 1.69345 1.77490 1.79106 1.48034 2.72660 1.78252 1.75329 1.65685 2.64959 3.03431 3.20666 1.03780 3.12302 -1.04435 -0.95523 -3.03998 1.12317 -2.15142 1.80098 0.26903 2.07862 -0.25217 -1.78412 -0.03874 -2.36953 2.38171 0.36526 -0.30042 -1.68395 2.32970 0.33311 1.67365 -2.25348 -0.28896 0.96466 -1.91899 -0.83005 0.96300 -0.55959 -0.93246 2.01566 0.73515 -1.41880 0.35872 1.32963 -0.37059 0.80507 -2.19850 -0.94257 -0.78986 2.18583 0.91063 1.35465 -1.59714 -0.12760 1.71000 0.05824 -0.10128 -1.75304 -2.44062 2.19081 -2.04899 2.41683 0.07152 0.11313 0.09012 0.02070 1.18399 -1.64686 -0.15364 -1.22795 0.54917 1.42261 -0.33757 0.37338 -1.42991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.001743 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.505040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 10 12 12 13 13 14 16 18 20 2 3 4 5 11 8 6 19 21 16 18 16 18 20 11 14 15 17 13 15 16 17 20 17 19 21 1.4293 1.4264 1.4055 1.4668 1.8698 1.9206 0.9599 1.9825 1.9516 1.9538 0.9751 0.9711 1.9886 0.9755 0.9726 0.9819 2.0288 1.8497 0.9662 0.97 2.2995 2.1582 1.8432 0.9789 0.9737 0.9753 -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 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 2 2 2 3 3 4 1 1 1 1 1 6 6 19 16 3 18 11 11 11 14 14 15 2 13 12 12 10 10 7 7 7 8 8 10 7 7 9 5 9 9 14 5 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 8 9 10 10 10 10 10 10 11 12 13 13 14 15 16 16 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 11 8 6 19 21 19 21 21 18 16 20 14 15 17 15 17 17 10 15 16 17 20 12 8 13 17 13 17 13 9 19 19 18 14 21 21 20 107.2439 109.8848 109.6038 109.9287 109.9421 110.1887 124.1948 124.0329 108.7308 116.2151 118.9307 116.3149 117.8638 75.8611 155.891 154.3284 146.6786 103.1072 121.4823 95.2287 134.7786 98.643 71.9369 157.1708 102.2873 138.5678 113.4758 159.1194 154.6361 93.7873 141.1819 94.6301 123.5894 102.4422 97.0503 101.722 102.6111 84.7755 156.2854 102.0926 100.4604 94.914 151.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 10 17 16 1 -1 173.8021 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 21 1 6 19 18 18 18 16 16 3 3 3 20 20 18 18 14 15 17 11 15 17 11 14 17 11 11 14 14 15 15 11 14 15 15 15 13 12 12 12 10 10 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 13 13 13 14 14 18 18 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 11 8 19 19 19 21 21 21 16 16 16 18 18 16 16 16 18 18 20 20 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 13 15 16 16 17 20 20 19 19 21 11 11 11 8 8 8 6 19 21 6 19 21 6 19 21 10 16 18 18 18 20 20 20 8 13 17 9 19 7 13 17 7 19 14 21 2 2 2 20 20 20 12 12 12 7 8 7 8 7 8 13 13 13 16 17 10 7 8 10 9 21 5 5 5 59.4943 178.9524 -59.8229 -54.7343 -174.1642 64.3654 -123.2797 103.1912 15.4232 119.0764 -14.4528 -102.2208 -2.2385 -135.7676 136.4644 20.8967 -17.3379 -96.612 133.3845 18.984 95.8773 -129.1122 -16.5347 55.3008 -109.8895 -47.5255 55.1343 -32.0642 -53.3379 115.5724 42.2545 -81.3122 20.5138 76.1567 -21.2343 46.1253 -126.0232 -54.026 -45.1932 125.3607 52.2784 77.6732 -91.5238 -7.3174 97.9753 3.3281 -5.8091 -100.4562 -139.8815 125.4714 -117.3521 138.5106 4.0981 6.4513 5.1488 1.2057 67.8612 -94.3098 -8.7927 -70.4346 31.3821 81.6285 -19.2424 21.3987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0212715531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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2.8628 -100.2015 -84.5317 -74.4000 -2.7016 -0.9330 0.8909 -13.8238 1.8460 11.9778 -2.7016 -0.9330 0.8909 -109.5718 -33.7320 -3.0985 -17.5311 72.0614 3.3712 -6.2558 -20.0875 1.8601 0.7264 -2293.8012 -921.8580 -511.7319 132.9425 -6.2568 26.4122 13.1662 -4.9661 -1.2803 -491.0241 -350.2772 -267.6513 3.1078 0.4841 -15.6744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; 0.000000 1.429299 0.000000 1.426402 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2.668880 0.970042 1.507817 2.808313 0.000000 3.679997 3.756468 2.827246 4.977970 3.874236 4.777002 1.953817 0.971069 3.557096 2.823560 3.030211 3.090740 2.299461 3.139088 2.956042 0.000000 3.489846 3.248851 2.985624 4.857508 3.654191 4.607259 2.254855 1.520125 3.109118 1.849747 2.166893 2.693124 2.158215 2.220737 2.282624 0.978876 0.000000 3.795760 4.434668 3.572206 4.962780 2.900544 3.499039 0.975127 3.019059 1.988553 4.026682 4.203838 5.519184 4.910674 3.555269 5.112938 2.871642 3.021442 0.000000 2.941264 3.746154 2.888980 4.032500 1.982510 2.557128 1.521039 2.867525 2.133027 3.940002 3.890943 5.755987 5.161448 3.500252 5.270216 3.013628 3.096209 0.973696 0.000000 3.791854 3.629308 4.403002 4.962932 2.848828 3.471709 3.170999 4.193523 0.975547 2.782752 3.000898 5.346428 5.204643 1.843205 4.547872 3.985719 3.346416 2.854478 2.761446 0.000000 2.954635 2.941273 3.752321 4.038663 1.951597 2.545810 3.203678 3.948565 1.499499 2.928415 2.826034 5.641793 5.425492 2.157941 4.839767 3.972945 3.401801 2.842555 2.418441 0.975350 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7411,-.699,.0028;-.949,-1.2236,1.0707;-1.0835,-1.037,-1.217;-3.0231,-1.2742,.0313;-1.8374,.759,.1319;-2.7645,1.0042,.1727;.7222,1.6393,-1.6014;.7447,-.5991,-1.6097;.4038,2.5323,.5883;1.6376,-.2083,1.3415;.8324,-.7519,1.3877;4.0234,-1.2764,.0071;3.5384,-1.1086,-.8116;1.3083,.6949,1.5414;3.397,-.9748,.6836;1.5758,-.1139,-1.4798;1.6583,-.0942,-.5046;.0826,2.3362,-1.3644;-.6998,1.8237,-1.0939;.2257,2.1855,1.4825;-.5957,1.6858,1.3183; 1.0170930 0.5777461 0.5129641 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 -9.39159491e-01 6.14413042e-01 9.51133033e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000224763 -0.001491742 0.002190705 0.006758813 -0.002788509 -0.006814625 0.005801910 0.007159895 0.002118432 -0.009002503 -0.000870644 -0.000099698 0.006285139 -0.002075174 0.004108315 -0.002412681 -0.000721315 0.000753159 0.001291044 0.003361752 -0.001180710 -0.005550244 0.001241195 -0.000478403 0.000859680 0.000821548 0.003406352 0.003719252 0.003421902 -0.000078275 -0.005458338 -0.000315586 -0.002016898 0.003556305 0.002000663 -0.002848822 -0.002811174 0.002327072 0.004505823 0.000529083 -0.002287213 -0.000041112 -0.002562778 -0.005759923 -0.000096392 0.003476264 0.000532702 0.001154865 0.000977345 -0.001303021 -0.002424529 0.002443046 -0.002251399 0.001684533 -0.005259603 -0.000852322 -0.002068630 0.002385627 -0.001490465 -0.001571316 -0.005250948 0.001340585 -0.000202775 0.009002503 0.003279278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.052637794543 -783.052644628309 -0.000006833765 -783.052644630859 -0.000000002550 -783.052644712844 -0.000000081985 -783.052644716982 -0.000000004138 -783.052644717059 -0.000000000076 -783.052644717070 -0.000000000011 -783.052644717 7 7.806900666641e+02 -3.191585552427e+03 9.681571427183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT12099.800S Wed Jun 28 09:00:00 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 B F F F O H H H H O H O H H H O H O H O H 1.085000 -0.475013 -0.485765 -0.456249 -0.914504 0.291874 0.374903 0.306406 0.347052 -0.732202 0.297815 -0.595376 0.292210 0.400892 0.313065 -0.696606 0.345685 -0.683292 0.326342 -0.674564 0.332330 -1.00000 -24.51222 -24.51064 -24.50747 -19.00743 -19.00134 -19.00119 -19.00095 -18.99302 -18.98923 -6.72551 -1.06419 -1.02161 -1.02053 -0.90624 -0.89435 -0.89016 -0.88178 -0.87765 -0.87564 -0.44677 -0.41664 -0.41316 -0.40387 -0.40091 -0.39548 -0.39043 -0.37007 -0.36426 -0.31572 -0.30413 -0.29464 -0.28844 -0.28029 -0.27527 -0.27328 -0.26068 -0.25520 -0.24795 -0.23669 -0.22649 -0.20778 -0.19932 -0.19765 -0.19726 -0.18716 -0.18441 0.10091 0.12875 0.14176 0.14246 0.18386 0.19127 0.20142 0.21920 0.22143 0.22492 0.25072 0.25706 0.25946 0.26197 0.26967 0.27382 0.29009 0.29438 0.30042 0.30516 0.31137 0.32192 0.32751 0.33279 0.34308 0.34705 0.35066 0.35781 0.36277 0.36365 0.36877 0.37492 0.39119 0.39318 0.39982 0.40444 0.41353 0.42425 0.42974 0.43371 0.44604 0.45089 0.46219 0.47934 0.49233 0.50917 0.51874 0.54991 0.55871 0.55958 0.57267 0.61069 0.61557 0.63290 0.63662 0.63920 0.65648 0.66292 0.67221 0.67423 0.68810 0.70219 0.70868 0.71127 0.73260 0.75054 0.77414 0.77698 0.80077 0.89599 1.06045 1.06826 1.07202 1.09114 1.10848 1.11758 1.12547 1.13354 1.13818 1.14437 1.14816 1.15932 1.17993 1.18557 1.20067 1.21227 1.21722 1.22169 1.26505 1.29565 1.34921 1.36336 1.39101 1.39793 1.41483 1.42694 1.43835 1.44090 1.45869 1.46674 1.48906 1.49391 1.49942 1.50690 1.51928 1.52366 1.54060 1.55474 1.55952 1.57088 1.57740 1.58391 1.59589 1.60803 1.62205 1.64468 1.64911 1.65165 1.67266 1.69087 1.71314 1.75017 1.78661 1.81574 1.84986 1.86634 1.89042 1.92227 1.94180 1.95647 2.13296 2.14762 2.17698 2.19238 2.20917 2.23079 2.29960 2.31746 2.33113 2.35075 2.35573 2.38473 2.39559 2.44874 2.46362 2.49841 2.53208 2.60916 2.69689 2.72613 2.75675 2.77904 2.80029 2.81805 2.84182 2.88035 2.90214 2.93840 3.16702 3.21570 3.23742 3.24137 3.24500 3.25499 3.25756 3.26662 3.27269 3.27614 3.28589 3.31340 3.34546 3.44640 3.47611 3.48673 3.49564 3.50574 3.63828 3.78369 3.81147 3.83752 3.87507 3.90741 3.92577 3.93476 3.94156 3.96168 3.97154 3.97697 3.99948 4.01718 4.03202 4.03436 4.04254 4.04780 4.07727 4.08316 4.10904 4.22553 4.35343 4.36367 4.47412 4.77110 4.79173 5.07119 5.13448 5.15226 5.17130 5.18886 5.21859 5.44341 5.47040 5.50128 5.54417 5.55314 5.60185 5.68337 5.76280 5.76466 5.78098 5.81642 5.85565 6.44289 6.44889 6.46480 6.49902 6.55901 6.59056 6.59551 6.73135 6.77049 14.66953 49.99659 50.02153 50.02759 50.04180 50.04816 50.06474 66.95874 66.96844 66.97897 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 B F F F O H H H H O H O H H H O H O H O H 1.111974 -0.489501 -0.490952 -0.441643 -0.934427 0.295978 0.359830 0.307254 0.332343 -0.734624 0.302773 -0.613999 0.286097 0.388994 0.338609 -0.688541 0.337275 -0.696470 0.352446 -0.662693 0.339277 -1.00000 -1.22125042e+00 4.92593859e-01 6.70231100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1041 1.2520 0.1704 3.3514 -99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519 -13.3709 2.3716 10.9993 -1.7346 -1.5256 1.3519 -118.1751 -33.7814 -1.1311 -10.3969 66.5994 -2.0276 -5.7583 -20.3305 1.0633 0.6893 -2185.9431 -857.9073 -518.2365 107.9809 -20.0714 26.8341 13.0997 -4.0617 -2.7385 -454.5849 -340.4132 -261.1341 10.8156 -5.9909 -7.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0526447 4.334E-9 4.893E-5 -9.4089882,7.0837836,2.3252046,-1.9182484,2.1751912,2.8095336 C01 [X(B1F3H11O6)] -0.9709996 -0.5997661 0.6603286 -0.000234771 0.000034821 -0.000127770 0.000055550 -0.000036644 0.000031129 0.000101222 0.000014138 0.000037895 0.000093217 0.000008276 0.000001771 -0.000032128 0.000010317 0.000039855 0.000050170 -0.000050915 0.000038607 -0.000001034 0.000027384 -0.000051948 -0.000069846 0.000003323 0.000055476 -0.000015056 0.000027765 0.000005749 -0.000022195 0.000021505 -0.000011894 -0.000013045 0.000022614 -0.000023270 0.000016690 -0.000030507 -0.000024999 0.000037327 0.000069871 0.000016732 0.000064841 -0.000039090 -0.000005481 -0.000012746 -0.000006075 0.000010306 0.000021805 0.000024852 -0.000037189 -0.000034061 -0.000073178 -0.000005785 0.000016750 -0.000015419 0.000011691 -0.000024418 -0.000011375 0.000045748 0.000002276 -0.000005086 0.000019057 -0.000000549 0.000003425 -0.000025681 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization acidity/ CONF19 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; Optimization acidity/ CONF19 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF19/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 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 10 12 12 13 13 14 16 18 20 2 3 4 5 11 8 6 19 21 16 18 16 18 20 11 14 15 17 13 15 16 17 20 17 19 21 1.4293 1.4264 1.4055 1.4668 1.8698 1.9206 0.9599 1.9825 1.9516 1.9538 0.9751 0.9711 1.9886 0.9755 0.9726 0.9819 2.0288 1.8497 0.9662 0.97 2.2995 2.1582 1.8432 0.9789 0.9737 0.9753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 1 6 6 19 16 3 18 11 11 11 14 14 15 2 13 12 12 10 10 7 7 7 8 8 10 7 7 9 5 9 9 14 5 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 8 9 10 10 10 10 10 10 11 12 13 13 14 15 16 16 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 11 8 6 19 21 19 21 21 18 16 20 14 15 17 15 17 17 10 15 16 17 20 12 8 13 17 13 17 13 9 19 19 18 14 21 21 20 107.2439 109.8848 109.6038 109.9287 109.9421 110.1887 124.1948 124.0329 108.7308 116.2151 118.9307 116.3149 117.8638 75.8611 155.891 154.3284 146.6786 103.1072 121.4823 95.2287 134.7786 98.643 71.9369 157.1708 102.2873 138.5678 113.4758 159.1194 154.6361 93.7873 141.1819 94.6301 123.5894 102.4422 97.0503 101.722 102.6111 84.7755 156.2854 102.0926 100.4604 94.914 151.8216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 10 10 17 17 16 16 1 1 -1 -2 173.8021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7062 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 21 1 6 19 18 18 18 16 16 3 3 3 20 20 18 18 14 15 17 11 15 17 11 14 17 11 11 14 14 15 15 11 14 15 15 15 13 12 12 12 10 10 7 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 13 13 13 14 14 18 18 20 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 11 8 19 19 19 21 21 21 16 16 16 18 18 16 16 16 18 18 20 20 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 13 15 16 16 17 20 20 19 19 21 21 11 11 11 8 8 8 6 19 21 6 19 21 6 19 21 10 16 18 18 18 20 20 20 8 13 17 9 19 7 13 17 7 19 14 21 2 2 2 20 20 20 12 12 12 7 8 7 8 7 8 13 13 13 16 17 10 7 8 10 9 21 5 5 5 5 59.4943 178.9524 -59.8229 -54.7343 -174.1642 64.3654 -123.2797 103.1912 15.4232 119.0764 -14.4528 -102.2208 -2.2385 -135.7676 136.4644 20.8967 -17.3379 -96.612 133.3845 18.984 95.8773 -129.1122 -16.5347 55.3008 -109.8895 -47.5255 55.1343 -32.0642 -53.3379 115.5724 42.2545 -81.3122 20.5138 76.1567 -21.2343 46.1253 -126.0232 -54.026 -45.1932 125.3607 52.2784 77.6732 -91.5238 -7.3174 97.9753 3.3281 -5.8091 -100.4562 -139.8815 125.4714 -117.3521 138.5106 4.0981 6.4513 5.1488 1.2057 67.8612 -94.3098 -8.7927 -70.4346 31.3821 81.6285 -19.2424 21.3987 -81.8802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00054 0.00068 0.00079 0.00082 0.00093 0.00104 0.00119 0.00127 0.00144 0.00178 0.00229 0.00267 0.00289 0.00342 0.00383 0.00459 0.00500 0.00555 0.00602 0.00673 0.00832 0.01003 0.01063 0.01214 0.01280 0.01333 0.01479 0.01606 0.01658 0.01752 0.03170 0.03478 0.04304 0.05349 0.06325 0.06613 0.06664 0.07840 0.08323 0.08787 0.11699 0.19816 0.22463 0.23893 0.33433 0.36653 0.37126 0.42379 0.42764 0.44593 0.45218 0.45989 0.46950 0.48254 0.49967 0.54541 Angle between quadratic step and forces= 67.98 degrees. 1 2 3 0.00628349 0.00003779 0.00000000 0.00005719 0.00001569 0.00001569 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.70098 2.69551 2.65596 2.77187 3.53348 3.62933 1.81391 3.74640 3.68798 3.69218 1.84272 1.83505 3.75782 1.84352 1.83796 1.85560 3.83386 3.49552 1.82591 1.83311 4.34535 4.07844 3.48315 1.84981 1.84002 1.84314 1.87176 1.91785 1.91295 1.91862 1.91885 1.92316 2.16761 2.16478 1.89771 2.02834 2.07573 2.03008 2.05711 1.32403 2.72081 2.69354 2.56003 1.79956 2.12027 1.66205 2.35233 1.72164 1.25554 2.74315 1.78525 2.41847 1.98053 2.77716 2.69891 1.63690 2.46409 1.65161 2.15704 1.78795 1.69385 1.77538 1.79090 1.47961 2.72770 1.78185 1.75336 1.65656 2.64979 3.03342 3.20628 1.03837 3.12331 -1.04411 -0.95529 -3.03974 1.12339 -2.15164 1.80103 0.26919 2.07827 -0.25225 -1.78409 -0.03907 -2.36959 2.38175 0.36472 -0.30260 -1.68620 2.32800 0.33133 1.67337 -2.25343 -0.28858 0.96518 -1.91793 -0.82948 0.96228 -0.55963 -0.93092 2.01712 0.73748 -1.41917 0.35803 1.32919 -0.37061 0.80504 -2.19952 -0.94293 -0.78877 2.18796 0.91243 1.35565 -1.59739 -0.12771 1.70999 0.05809 -0.10139 -1.75329 -2.44139 2.18989 -2.04818 2.41747 0.07153 0.11260 0.08986 0.02104 1.18440 -1.64602 -0.15346 -1.22932 0.54772 1.42469 -0.33584 0.37348 -1.42908 0.00002 0.00004 -0.00009 0.00009 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 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-0.00028 0.00013 -0.01201 -0.00788 -0.00683 -0.00883 2.70140 2.69578 2.65528 2.77195 3.53520 3.62441 1.81383 3.75232 3.68947 3.68605 1.84307 1.83515 3.75371 1.84369 1.83792 1.85572 3.82524 3.49610 1.82576 1.83335 4.36530 4.09398 3.48317 1.84975 1.83990 1.84312 1.87156 1.91784 1.91269 1.91905 1.91803 1.92398 2.17187 2.16600 1.89924 2.02868 2.07070 2.03400 2.05579 1.32449 2.72608 2.69331 2.56296 1.79974 2.12985 1.65982 2.34200 1.71986 1.25568 2.74025 1.78586 2.40967 1.97376 2.77551 2.70745 1.63508 2.45389 1.65470 2.17002 1.78817 1.69203 1.77105 1.79115 1.48116 2.72308 1.78351 1.75319 1.65812 2.64917 3.03580 3.20333 1.03280 3.11813 -1.04843 -0.95298 -3.03753 1.12482 -2.14501 1.80006 0.26983 2.08578 -0.25233 -1.78256 -0.03210 -2.37022 2.38274 0.37146 -0.29753 -1.67371 2.33358 0.33839 1.67893 -2.25346 -0.28388 0.96650 -1.92434 -0.82845 0.95983 -0.56280 -0.93550 2.01417 0.73568 -1.41535 0.36262 1.33177 -0.36996 0.80018 -2.19974 -0.94540 -0.78718 2.18670 0.91126 1.35861 -1.59002 -0.11840 1.70934 0.05878 -0.10178 -1.75234 -2.43164 2.20098 -2.06217 2.40393 0.06838 0.11197 0.08949 0.01351 1.19657 -1.64047 -0.14907 -1.22959 0.54785 1.41267 -0.34373 0.36665 -1.43791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.032065 0.006284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757338e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.7076996379 21 21 21 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) -0.0220013107 0.000000 1.429299 0.000000 1.426402 2.299185 0.000000 1.405472 2.320512 2.318755 0.000000 1.466813 2.366696 2.369257 2.355809 0.000000 1.994284 3.010941 2.987247 2.297399 0.959879 0.000000 3.756151 4.257803 3.251326 5.018128 3.214122 3.963297 0.000000 2.964721 3.231603 1.920557 4.164806 3.397783 4.249996 2.238530 0.000000 3.922289 4.021140 4.267442 5.152041 2.894146 3.542068 2.386026 3.840933 0.000000 3.667155 2.791871 3.825828 4.957294 3.804507 4.713260 3.593323 3.107993 3.098416 0.000000 2.922871 1.869836 3.245950 4.120351 3.314719 4.183025 3.829386 3.002577 3.407092 0.972604 0.000000 5.793313 5.085135 5.257010 7.046557 6.205416 7.162711 4.688960 3.717854 5.286282 2.934893 3.516218 0.000000 5.357597 4.867518 4.640207 6.617509 5.768637 6.720091 4.013209 2.949777 5.004099 3.009892 3.505225 0.966229 0.000000 3.689016 2.999613 4.040955 4.991888 3.447662 4.307784 3.333564 3.452823 2.258868 0.981939 1.530790 3.689461 3.709838 0.000000 5.190345 4.370321 4.867391 6.460152 5.541627 6.491710 4.382843 3.526366 4.611684 2.028793 2.668880 0.970042 1.507817 2.808313 0.000000 3.679997 3.756468 2.827246 4.977970 3.874236 4.777002 1.953817 0.971069 3.557096 2.823560 3.030211 3.090740 2.299461 3.139088 2.956042 0.000000 3.489846 3.248851 2.985624 4.857508 3.654191 4.607259 2.254855 1.520125 3.109118 1.849747 2.166893 2.693124 2.158215 2.220737 2.282624 0.978876 0.000000 3.795760 4.434668 3.572206 4.962780 2.900544 3.499039 0.975127 3.019059 1.988553 4.026682 4.203838 5.519184 4.910674 3.555269 5.112938 2.871642 3.021442 0.000000 2.941264 3.746154 2.888980 4.032500 1.982510 2.557128 1.521039 2.867525 2.133027 3.940002 3.890943 5.755987 5.161448 3.500252 5.270216 3.013628 3.096209 0.973696 0.000000 3.791854 3.629308 4.403002 4.962932 2.848828 3.471709 3.170999 4.193523 0.975547 2.782752 3.000898 5.346428 5.204643 1.843205 4.547872 3.985719 3.346416 2.854478 2.761446 0.000000 2.954635 2.941273 3.752321 4.038663 1.951597 2.545810 3.203678 3.948565 1.499499 2.928415 2.826034 5.641793 5.425492 2.157941 4.839767 3.972945 3.401801 2.842555 2.418441 0.975350 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7411,-.699,.0028;-.949,-1.2236,1.0707;-1.0835,-1.037,-1.217;-3.0231,-1.2742,.0313;-1.8374,.759,.1319;-2.7645,1.0042,.1727;.7222,1.6393,-1.6014;.7447,-.5991,-1.6097;.4038,2.5323,.5883;1.6376,-.2083,1.3415;.8324,-.7519,1.3877;4.0234,-1.2764,.0071;3.5384,-1.1086,-.8116;1.3083,.6949,1.5414;3.397,-.9748,.6836;1.5758,-.1139,-1.4798;1.6583,-.0942,-.5046;.0826,2.3362,-1.3644;-.6998,1.8237,-1.0939;.2257,2.1855,1.4825;-.5957,1.6858,1.3183; 1.0170930 0.5777461 0.5129641 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= 286 RedAO= T EigKep= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052644717074 -783.052644717 1 7.806900638404e+02 -3.191585550964e+03 9.681571440792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.42D+01 1.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.79D+00 2.37D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 5.31D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 2.13D-04 1.45D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.91D-07 5.69D-05. 48 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.40D-10 2.69D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.60D-13 5.79D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.58D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.077 -1.734 67.175 -0.048 0.118 66.131 84.951 -0.645 78.703 -0.341 0.196 80.795 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6076.700S Wed Jun 28 09:12:40 2023 -24.51222 -24.51064 -24.50747 -19.00743 -19.00134 -19.00119 -19.00095 -18.99302 -18.98923 -6.72551 -1.06419 -1.02161 -1.02053 -0.90624 -0.89435 -0.89016 -0.88178 -0.87765 -0.87564 -0.44677 -0.41664 -0.41316 -0.40387 -0.40091 -0.39548 -0.39043 -0.37007 -0.36426 -0.31572 -0.30413 -0.29464 -0.28844 -0.28029 -0.27527 -0.27328 -0.26068 -0.25520 -0.24795 -0.23669 -0.22649 -0.20778 -0.19932 -0.19765 -0.19726 -0.18716 -0.18441 0.10091 0.12875 0.14176 0.14246 0.18386 0.19127 0.20142 0.21920 0.22143 0.22492 0.25072 0.25706 0.25946 0.26197 0.26967 0.27382 0.29009 0.29438 0.30042 0.30516 0.31137 0.32192 0.32751 0.33279 0.34308 0.34705 0.35066 0.35781 0.36277 0.36365 0.36877 0.37492 0.39119 0.39318 0.39982 0.40444 0.41353 0.42425 0.42974 0.43371 0.44604 0.45089 0.46219 0.47934 0.49233 0.50917 0.51874 0.54991 0.55871 0.55958 0.57267 0.61069 0.61557 0.63290 0.63662 0.63920 0.65648 0.66292 0.67221 0.67423 0.68810 0.70219 0.70868 0.71127 0.73260 0.75054 0.77414 0.77698 0.80077 0.89599 1.06045 1.06826 1.07202 1.09114 1.10848 1.11759 1.12547 1.13354 1.13818 1.14437 1.14816 1.15932 1.17993 1.18557 1.20067 1.21227 1.21722 1.22169 1.26505 1.29565 1.34921 1.36336 1.39101 1.39793 1.41483 1.42694 1.43835 1.44090 1.45869 1.46674 1.48906 1.49391 1.49942 1.50690 1.51928 1.52366 1.54060 1.55474 1.55952 1.57088 1.57740 1.58391 1.59589 1.60803 1.62205 1.64468 1.64911 1.65165 1.67266 1.69087 1.71314 1.75017 1.78661 1.81574 1.84986 1.86634 1.89042 1.92227 1.94180 1.95647 2.13296 2.14762 2.17698 2.19238 2.20917 2.23079 2.29960 2.31746 2.33113 2.35075 2.35573 2.38473 2.39559 2.44874 2.46362 2.49841 2.53208 2.60916 2.69689 2.72613 2.75675 2.77904 2.80029 2.81805 2.84182 2.88035 2.90214 2.93840 3.16702 3.21570 3.23742 3.24137 3.24500 3.25499 3.25756 3.26662 3.27269 3.27614 3.28589 3.31340 3.34546 3.44640 3.47611 3.48673 3.49564 3.50574 3.63828 3.78369 3.81147 3.83752 3.87507 3.90741 3.92577 3.93476 3.94156 3.96168 3.97153 3.97697 3.99948 4.01718 4.03202 4.03436 4.04254 4.04780 4.07727 4.08316 4.10904 4.22553 4.35343 4.36367 4.47412 4.77110 4.79173 5.07119 5.13448 5.15226 5.17130 5.18886 5.21859 5.44341 5.47040 5.50128 5.54417 5.55314 5.60185 5.68337 5.76280 5.76466 5.78098 5.81642 5.85565 6.44289 6.44889 6.46480 6.49902 6.55901 6.59056 6.59551 6.73135 6.77049 14.66953 49.99659 50.02153 50.02759 50.04180 50.04816 50.06474 66.95874 66.96844 66.97897 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 B F F F O H H H H O H O H H H O H O H O H 1.111974 -0.489501 -0.490952 -0.441643 -0.934427 0.295978 0.359830 0.307254 0.332342 -0.734624 0.302773 -0.613999 0.286097 0.388994 0.338609 -0.688541 0.337275 -0.696470 0.352447 -0.662692 0.339277 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.111974 -0.489501 -0.490952 -0.441643 -0.638449 -0.042858 0.010707 -0.044012 0.015806 0.008927 -1.00000 -1.22124974e+00 4.92594184e-01 6.70234092e-02 7.40774065e+01 -1.73351830e+00 6.71750435e+01 -4.80497220e-02 1.17587289e-01 6.61312059e+01 -3.5073 -0.0008 -0.0006 -0.0005 0.6156 4.8581 31.5107 46.5872 59.0257 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF19 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.7076996379 21 21 21 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) -0.0220013107 0.000000 1.429299 0.000000 1.426402 2.299185 0.000000 1.405472 2.320512 2.318755 0.000000 1.466813 2.366696 2.369257 2.355809 0.000000 1.994284 3.010941 2.987247 2.297399 0.959879 0.000000 3.756151 4.257803 3.251326 5.018128 3.214122 3.963297 0.000000 2.964721 3.231603 1.920557 4.164806 3.397783 4.249996 2.238530 0.000000 3.922289 4.021140 4.267442 5.152041 2.894146 3.542068 2.386026 3.840933 0.000000 3.667155 2.791871 3.825828 4.957294 3.804507 4.713260 3.593323 3.107993 3.098416 0.000000 2.922871 1.869836 3.245950 4.120351 3.314719 4.183025 3.829386 3.002577 3.407092 0.972604 0.000000 5.793313 5.085135 5.257010 7.046557 6.205416 7.162711 4.688960 3.717854 5.286282 2.934893 3.516218 0.000000 5.357597 4.867518 4.640207 6.617509 5.768637 6.720091 4.013209 2.949777 5.004099 3.009892 3.505225 0.966229 0.000000 3.689016 2.999613 4.040955 4.991888 3.447662 4.307784 3.333564 3.452823 2.258868 0.981939 1.530790 3.689461 3.709838 0.000000 5.190345 4.370321 4.867391 6.460152 5.541627 6.491710 4.382843 3.526366 4.611684 2.028793 2.668880 0.970042 1.507817 2.808313 0.000000 3.679997 3.756468 2.827246 4.977970 3.874236 4.777002 1.953817 0.971069 3.557096 2.823560 3.030211 3.090740 2.299461 3.139088 2.956042 0.000000 3.489846 3.248851 2.985624 4.857508 3.654191 4.607259 2.254855 1.520125 3.109118 1.849747 2.166893 2.693124 2.158215 2.220737 2.282624 0.978876 0.000000 3.795760 4.434668 3.572206 4.962780 2.900544 3.499039 0.975127 3.019059 1.988553 4.026682 4.203838 5.519184 4.910674 3.555269 5.112938 2.871642 3.021442 0.000000 2.941264 3.746154 2.888980 4.032500 1.982510 2.557128 1.521039 2.867525 2.133027 3.940002 3.890943 5.755987 5.161448 3.500252 5.270216 3.013628 3.096209 0.973696 0.000000 3.791854 3.629308 4.403002 4.962932 2.848828 3.471709 3.170999 4.193523 0.975547 2.782752 3.000898 5.346428 5.204643 1.843205 4.547872 3.985719 3.346416 2.854478 2.761446 0.000000 2.954635 2.941273 3.752321 4.038663 1.951597 2.545810 3.203678 3.948565 1.499499 2.928415 2.826034 5.641793 5.425492 2.157941 4.839767 3.972945 3.401801 2.842555 2.418441 0.975350 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7411,-.699,.0028;-.949,-1.2236,1.0707;-1.0835,-1.037,-1.217;-3.0231,-1.2742,.0313;-1.8374,.759,.1319;-2.7645,1.0042,.1727;.7222,1.6393,-1.6014;.7447,-.5991,-1.6097;.4038,2.5323,.5883;1.6376,-.2083,1.3415;.8324,-.7519,1.3877;4.0234,-1.2764,.0071;3.5384,-1.1086,-.8116;1.3083,.6949,1.5414;3.397,-.9748,.6836;1.5758,-.1139,-1.4798;1.6583,-.0942,-.5046;.0826,2.3362,-1.3644;-.6998,1.8237,-1.0939;.2257,2.1855,1.4825;-.5957,1.6858,1.3183; 1.0170930 0.5777461 0.5129641 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= 286 RedAO= T EigKep= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052644717092 -783.052644717 1 7.806900681021e+02 -3.191585552083e+03 9.681571409361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT70.300S Wed Jun 28 09:12:50 2023 -24.51222 -24.51064 -24.50747 -19.00743 -19.00134 -19.00119 -19.00095 -18.99302 -18.98923 -6.72551 -1.06419 -1.02161 -1.02053 -0.90624 -0.89435 -0.89016 -0.88178 -0.87765 -0.87564 -0.44677 -0.41664 -0.41316 -0.40387 -0.40091 -0.39548 -0.39043 -0.37007 -0.36426 -0.31572 -0.30413 -0.29464 -0.28844 -0.28029 -0.27527 -0.27328 -0.26068 -0.25520 -0.24795 -0.23669 -0.22649 -0.20778 -0.19932 -0.19765 -0.19726 -0.18716 -0.18441 0.10091 0.12875 0.14176 0.14246 0.18386 0.19127 0.20142 0.21920 0.22143 0.22492 0.25072 0.25706 0.25946 0.26197 0.26967 0.27382 0.29009 0.29438 0.30042 0.30516 0.31137 0.32192 0.32751 0.33279 0.34308 0.34705 0.35066 0.35781 0.36277 0.36365 0.36877 0.37492 0.39119 0.39318 0.39982 0.40444 0.41353 0.42425 0.42974 0.43371 0.44604 0.45089 0.46219 0.47934 0.49233 0.50917 0.51874 0.54991 0.55871 0.55958 0.57267 0.61069 0.61557 0.63290 0.63662 0.63920 0.65648 0.66292 0.67221 0.67423 0.68810 0.70219 0.70868 0.71127 0.73260 0.75054 0.77414 0.77698 0.80077 0.89599 1.06045 1.06826 1.07202 1.09114 1.10848 1.11758 1.12547 1.13354 1.13818 1.14437 1.14816 1.15932 1.17993 1.18557 1.20067 1.21227 1.21722 1.22169 1.26505 1.29565 1.34921 1.36336 1.39101 1.39793 1.41483 1.42694 1.43835 1.44090 1.45869 1.46674 1.48906 1.49391 1.49942 1.50690 1.51928 1.52366 1.54060 1.55474 1.55952 1.57088 1.57740 1.58391 1.59589 1.60803 1.62205 1.64468 1.64911 1.65165 1.67266 1.69087 1.71314 1.75017 1.78661 1.81574 1.84986 1.86634 1.89042 1.92227 1.94180 1.95647 2.13296 2.14762 2.17698 2.19238 2.20917 2.23079 2.29960 2.31746 2.33113 2.35075 2.35573 2.38473 2.39559 2.44874 2.46362 2.49841 2.53208 2.60916 2.69689 2.72613 2.75675 2.77904 2.80029 2.81805 2.84182 2.88035 2.90214 2.93840 3.16702 3.21570 3.23742 3.24137 3.24500 3.25499 3.25756 3.26662 3.27269 3.27614 3.28589 3.31340 3.34546 3.44640 3.47611 3.48673 3.49564 3.50574 3.63828 3.78369 3.81147 3.83752 3.87507 3.90741 3.92577 3.93476 3.94156 3.96168 3.97154 3.97697 3.99948 4.01718 4.03202 4.03436 4.04254 4.04780 4.07727 4.08316 4.10904 4.22553 4.35343 4.36367 4.47412 4.77110 4.79173 5.07119 5.13448 5.15226 5.17130 5.18886 5.21859 5.44341 5.47040 5.50128 5.54417 5.55314 5.60185 5.68337 5.76280 5.76466 5.78098 5.81642 5.85565 6.44289 6.44889 6.46480 6.49902 6.55901 6.59056 6.59551 6.73135 6.77049 14.66953 49.99659 50.02153 50.02759 50.04180 50.04816 50.06474 66.95874 66.96844 66.97897 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 B F F F O H H H H O H O H H H O H O H O H 1.111974 -0.489501 -0.490952 -0.441643 -0.934427 0.295978 0.359829 0.307254 0.332343 -0.734624 0.302773 -0.613999 0.286097 0.388994 0.338609 -0.688541 0.337275 -0.696470 0.352446 -0.662693 0.339277 -1.00000 -3.1041 1.2520 0.1704 3.3514 -99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519 -13.3709 2.3716 10.9993 -1.7346 -1.5256 1.3519 -118.1751 -33.7814 -1.1311 -10.3969 66.5994 -2.0276 -5.7583 -20.3305 1.0633 0.6893 -2185.9431 -857.9073 -518.2365 107.9809 -20.0714 26.8341 13.0997 -4.0617 -2.7385 -454.5849 -340.4132 -261.1341 10.8156 -5.9909 -7.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0526447 RMSD=3.009e-09 Dipole=-0.9709997,-0.599766,0.6603287 Quadrupole=-9.4089877,7.0837816,2.325206,-1.9182476,2.1751921,2.8095336 PG=C01 [X(B1F3H11O6)] 0 -1.7597298363 -0.0575748375 -0.1135737411 0 -1.1316455554 -0.4835124043 -1.3247639286 0 -1.3352270344 1.2813759529 0.134679753 0 -3.1569878881 -0.0978062548 -0.2598712074 0 -1.3410642049 -0.9279520229 0.9903749923 0 -2.1230564385 -1.3095677309 1.3956228448 0 1.252638396 0.6749670416 2.0072027814 0 0.504138392 1.8241484087 0.2379801778 0 1.3967085961 -1.6661879135 1.5697603108 0 1.6577868002 -0.6001453653 -1.3277510124 0 0.7193384108 -0.5562216414 -1.5794337643 0 3.4438667227 1.6206255271 -2.0289584521 0 2.9963480699 2.0956988908 -1.3164768334 0 1.6719371798 -1.3035556136 -0.6427565817 0 3.002445229 0.7570389492 -2.0103523852 0 1.4576808406 1.6704889465 0.3385826891 0 1.602114 0.8737891359 -0.2115151167 0 0.9074859783 -0.0290298513 2.5869705165 0 0.014900492 -0.180882727 2.2287579585 0 1.1660109632 -2.2726307261 0.8412708469 0 0.2144656638 -2.0808896368 0.7458535561 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF19 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.7076996379 21 21 21 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) -0.0220013107 0.000000 1.429299 0.000000 1.426402 2.299185 0.000000 1.405472 2.320512 2.318755 0.000000 1.466813 2.366696 2.369257 2.355809 0.000000 1.994284 3.010941 2.987247 2.297399 0.959879 0.000000 3.756151 4.257803 3.251326 5.018128 3.214122 3.963297 0.000000 2.964721 3.231603 1.920557 4.164806 3.397783 4.249996 2.238530 0.000000 3.922289 4.021140 4.267442 5.152041 2.894146 3.542068 2.386026 3.840933 0.000000 3.667155 2.791871 3.825828 4.957294 3.804507 4.713260 3.593323 3.107993 3.098416 0.000000 2.922871 1.869836 3.245950 4.120351 3.314719 4.183025 3.829386 3.002577 3.407092 0.972604 0.000000 5.793313 5.085135 5.257010 7.046557 6.205416 7.162711 4.688960 3.717854 5.286282 2.934893 3.516218 0.000000 5.357597 4.867518 4.640207 6.617509 5.768637 6.720091 4.013209 2.949777 5.004099 3.009892 3.505225 0.966229 0.000000 3.689016 2.999613 4.040955 4.991888 3.447662 4.307784 3.333564 3.452823 2.258868 0.981939 1.530790 3.689461 3.709838 0.000000 5.190345 4.370321 4.867391 6.460152 5.541627 6.491710 4.382843 3.526366 4.611684 2.028793 2.668880 0.970042 1.507817 2.808313 0.000000 3.679997 3.756468 2.827246 4.977970 3.874236 4.777002 1.953817 0.971069 3.557096 2.823560 3.030211 3.090740 2.299461 3.139088 2.956042 0.000000 3.489846 3.248851 2.985624 4.857508 3.654191 4.607259 2.254855 1.520125 3.109118 1.849747 2.166893 2.693124 2.158215 2.220737 2.282624 0.978876 0.000000 3.795760 4.434668 3.572206 4.962780 2.900544 3.499039 0.975127 3.019059 1.988553 4.026682 4.203838 5.519184 4.910674 3.555269 5.112938 2.871642 3.021442 0.000000 2.941264 3.746154 2.888980 4.032500 1.982510 2.557128 1.521039 2.867525 2.133027 3.940002 3.890943 5.755987 5.161448 3.500252 5.270216 3.013628 3.096209 0.973696 0.000000 3.791854 3.629308 4.403002 4.962932 2.848828 3.471709 3.170999 4.193523 0.975547 2.782752 3.000898 5.346428 5.204643 1.843205 4.547872 3.985719 3.346416 2.854478 2.761446 0.000000 2.954635 2.941273 3.752321 4.038663 1.951597 2.545810 3.203678 3.948565 1.499499 2.928415 2.826034 5.641793 5.425492 2.157941 4.839767 3.972945 3.401801 2.842555 2.418441 0.975350 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7411,-.699,.0028;-.949,-1.2236,1.0707;-1.0835,-1.037,-1.217;-3.0231,-1.2742,.0313;-1.8374,.759,.1319;-2.7645,1.0042,.1727;.7222,1.6393,-1.6014;.7447,-.5991,-1.6097;.4038,2.5323,.5883;1.6376,-.2083,1.3415;.8324,-.7519,1.3877;4.0234,-1.2764,.0071;3.5384,-1.1086,-.8116;1.3083,.6949,1.5414;3.397,-.9748,.6836;1.5758,-.1139,-1.4798;1.6583,-.0942,-.5046;.0826,2.3362,-1.3644;-.6998,1.8237,-1.0939;.2257,2.1855,1.4825;-.5957,1.6858,1.3183; 1.0170930 0.5777461 0.5129641 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= 286 RedAO= T EigKep= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052644717092 -783.052644717 1 7.806900681021e+02 -3.191585552083e+03 9.681571409361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1440.300S Wed Jun 28 09:16:14 2023 -24.51222 -24.51064 -24.50747 -19.00743 -19.00134 -19.00119 -19.00095 -18.99302 -18.98923 -6.72551 -1.06419 -1.02161 -1.02053 -0.90624 -0.89435 -0.89016 -0.88178 -0.87765 -0.87564 -0.44677 -0.41664 -0.41316 -0.40387 -0.40091 -0.39548 -0.39043 -0.37007 -0.36426 -0.31572 -0.30413 -0.29464 -0.28844 -0.28029 -0.27527 -0.27328 -0.26068 -0.25520 -0.24795 -0.23669 -0.22649 -0.20778 -0.19932 -0.19765 -0.19726 -0.18716 -0.18441 0.10091 0.12875 0.14176 0.14246 0.18386 0.19127 0.20142 0.21920 0.22143 0.22492 0.25072 0.25706 0.25946 0.26197 0.26967 0.27382 0.29009 0.29438 0.30042 0.30516 0.31137 0.32192 0.32751 0.33279 0.34308 0.34705 0.35066 0.35781 0.36277 0.36365 0.36877 0.37492 0.39119 0.39318 0.39982 0.40444 0.41353 0.42425 0.42974 0.43371 0.44604 0.45089 0.46219 0.47934 0.49233 0.50917 0.51874 0.54991 0.55871 0.55958 0.57267 0.61069 0.61557 0.63290 0.63662 0.63920 0.65648 0.66292 0.67221 0.67423 0.68810 0.70219 0.70868 0.71127 0.73260 0.75054 0.77414 0.77698 0.80077 0.89599 1.06045 1.06826 1.07202 1.09114 1.10848 1.11758 1.12547 1.13354 1.13818 1.14437 1.14816 1.15932 1.17993 1.18557 1.20067 1.21227 1.21722 1.22169 1.26505 1.29565 1.34921 1.36336 1.39101 1.39793 1.41483 1.42694 1.43835 1.44090 1.45869 1.46674 1.48906 1.49391 1.49942 1.50690 1.51928 1.52366 1.54060 1.55474 1.55952 1.57088 1.57740 1.58391 1.59589 1.60803 1.62205 1.64468 1.64911 1.65165 1.67266 1.69087 1.71314 1.75017 1.78661 1.81574 1.84986 1.86634 1.89042 1.92227 1.94180 1.95647 2.13296 2.14762 2.17698 2.19238 2.20917 2.23079 2.29960 2.31746 2.33113 2.35075 2.35573 2.38473 2.39559 2.44874 2.46362 2.49841 2.53208 2.60916 2.69689 2.72613 2.75675 2.77904 2.80029 2.81805 2.84182 2.88035 2.90214 2.93840 3.16702 3.21570 3.23742 3.24137 3.24500 3.25499 3.25756 3.26662 3.27269 3.27614 3.28589 3.31340 3.34546 3.44640 3.47611 3.48673 3.49564 3.50574 3.63828 3.78369 3.81147 3.83752 3.87507 3.90741 3.92577 3.93476 3.94156 3.96168 3.97154 3.97697 3.99948 4.01718 4.03202 4.03436 4.04254 4.04780 4.07727 4.08316 4.10904 4.22553 4.35343 4.36367 4.47412 4.77110 4.79173 5.07119 5.13448 5.15226 5.17130 5.18886 5.21859 5.44341 5.47040 5.50128 5.54417 5.55314 5.60185 5.68337 5.76280 5.76466 5.78098 5.81642 5.85565 6.44289 6.44889 6.46480 6.49902 6.55901 6.59056 6.59551 6.73135 6.77049 14.66953 49.99659 50.02153 50.02759 50.04180 50.04816 50.06474 66.95874 66.96844 66.97897 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 B F F F O H H H H O H O H H H O H O H O H 1.111974 -0.489501 -0.490952 -0.441643 -0.934427 0.295978 0.359829 0.307254 0.332343 -0.734624 0.302773 -0.613999 0.286097 0.388994 0.338609 -0.688541 0.337275 -0.696470 0.352446 -0.662693 0.339277 -1.00000 -3.1041 1.2520 0.1704 3.3514 -99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519 -13.3709 2.3716 10.9993 -1.7346 -1.5256 1.3519 -118.1751 -33.7814 -1.1311 -10.3969 66.5994 -2.0276 -5.7583 -20.3305 1.0633 0.6893 -2185.9431 -857.9073 -518.2365 107.9809 -20.0714 26.8341 13.0997 -4.0617 -2.7385 -454.5849 -340.4132 -261.1341 10.8156 -5.9909 -7.5585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0526447 RMSD=3.009e-09 Dipole=-0.9709997,-0.599766,0.6603287 Quadrupole=-9.4089877,7.0837816,2.325206,-1.9182476,2.1751921,2.8095336 PG=C01 [X(B1F3H11O6)] 0 -1.7597298363 -0.0575748375 -0.1135737411 0 -1.1316455554 -0.4835124043 -1.3247639286 0 -1.3352270344 1.2813759529 0.134679753 0 -3.1569878881 -0.0978062548 -0.2598712074 0 -1.3410642049 -0.9279520229 0.9903749923 0 -2.1230564385 -1.3095677309 1.3956228448 0 1.252638396 0.6749670416 2.0072027814 0 0.504138392 1.8241484087 0.2379801778 0 1.3967085961 -1.6661879135 1.5697603108 0 1.6577868002 -0.6001453653 -1.3277510124 0 0.7193384108 -0.5562216414 -1.5794337643 0 3.4438667227 1.6206255271 -2.0289584521 0 2.9963480699 2.0956988908 -1.3164768334 0 1.6719371798 -1.3035556136 -0.6427565817 0 3.002445229 0.7570389492 -2.0103523852 0 1.4576808406 1.6704889465 0.3385826891 0 1.602114 0.8737891359 -0.2115151167 0 0.9074859783 -0.0290298513 2.5869705165 0 0.014900492 -0.180882727 2.2287579585 0 1.1660109632 -2.2726307261 0.8412708469 0 0.2144656638 -2.0808896368 0.7458535561 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7597,-.0576,-.1136;-1.1316,-.4835,-1.3248;-1.3352,1.2814,.1347;-3.157,-.0978,-.2599;-1.3411,-.928,.9904;-2.1231,-1.3096,1.3956;1.2526,.675,2.0072;.5041,1.8241,.238;1.3967,-1.6662,1.5698;1.6578,-.6001,-1.3278;.7193,-.5562,-1.5794;3.4439,1.6206,-2.029;2.9963,2.0957,-1.3165;1.6719,-1.3036,-.6428;3.0024,.757,-2.0104;1.4577,1.6705,.3386;1.6021,.8738,-.2115;.9075,-.029,2.587;.0149,-.1809,2.2288;1.166,-2.2726,.8413;.2145,-2.0809,.7459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF19 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 659.7076996379 21 21 21 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) -0.0220013107 0.000000 1.429299 0.000000 1.426402 2.299185 0.000000 1.405472 2.320512 2.318755 0.000000 1.466813 2.366696 2.369257 2.355809 0.000000 1.994284 3.010941 2.987247 2.297399 0.959879 0.000000 3.756151 4.257803 3.251326 5.018128 3.214122 3.963297 0.000000 2.964721 3.231603 1.920557 4.164806 3.397783 4.249996 2.238530 0.000000 3.922289 4.021140 4.267442 5.152041 2.894146 3.542068 2.386026 3.840933 0.000000 3.667155 2.791871 3.825828 4.957294 3.804507 4.713260 3.593323 3.107993 3.098416 0.000000 2.922871 1.869836 3.245950 4.120351 3.314719 4.183025 3.829386 3.002577 3.407092 0.972604 0.000000 5.793313 5.085135 5.257010 7.046557 6.205416 7.162711 4.688960 3.717854 5.286282 2.934893 3.516218 0.000000 5.357597 4.867518 4.640207 6.617509 5.768637 6.720091 4.013209 2.949777 5.004099 3.009892 3.505225 0.966229 0.000000 3.689016 2.999613 4.040955 4.991888 3.447662 4.307784 3.333564 3.452823 2.258868 0.981939 1.530790 3.689461 3.709838 0.000000 5.190345 4.370321 4.867391 6.460152 5.541627 6.491710 4.382843 3.526366 4.611684 2.028793 2.668880 0.970042 1.507817 2.808313 0.000000 3.679997 3.756468 2.827246 4.977970 3.874236 4.777002 1.953817 0.971069 3.557096 2.823560 3.030211 3.090740 2.299461 3.139088 2.956042 0.000000 3.489846 3.248851 2.985624 4.857508 3.654191 4.607259 2.254855 1.520125 3.109118 1.849747 2.166893 2.693124 2.158215 2.220737 2.282624 0.978876 0.000000 3.795760 4.434668 3.572206 4.962780 2.900544 3.499039 0.975127 3.019059 1.988553 4.026682 4.203838 5.519184 4.910674 3.555269 5.112938 2.871642 3.021442 0.000000 2.941264 3.746154 2.888980 4.032500 1.982510 2.557128 1.521039 2.867525 2.133027 3.940002 3.890943 5.755987 5.161448 3.500252 5.270216 3.013628 3.096209 0.973696 0.000000 3.791854 3.629308 4.403002 4.962932 2.848828 3.471709 3.170999 4.193523 0.975547 2.782752 3.000898 5.346428 5.204643 1.843205 4.547872 3.985719 3.346416 2.854478 2.761446 0.000000 2.954635 2.941273 3.752321 4.038663 1.951597 2.545810 3.203678 3.948565 1.499499 2.928415 2.826034 5.641793 5.425492 2.157941 4.839767 3.972945 3.401801 2.842555 2.418441 0.975350 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7411,-.699,.0028;-.949,-1.2236,1.0707;-1.0835,-1.037,-1.217;-3.0231,-1.2742,.0313;-1.8374,.759,.1319;-2.7645,1.0042,.1727;.7222,1.6393,-1.6014;.7447,-.5991,-1.6097;.4038,2.5323,.5883;1.6376,-.2083,1.3415;.8324,-.7519,1.3877;4.0234,-1.2764,.0071;3.5384,-1.1086,-.8116;1.3083,.6949,1.5414;3.397,-.9748,.6836;1.5758,-.1139,-1.4798;1.6583,-.0942,-.5046;.0826,2.3362,-1.3644;-.6998,1.8237,-1.0939;.2257,2.1855,1.4825;-.5957,1.6858,1.3183; 1.0170930 0.5777461 0.5129641 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= 489 RedAO= T EigKep= 4.99D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056787416487 -783.092932940039 -0.036145523552 -783.093138555985 -0.000205615946 -783.093483453449 -0.000344897464 -783.093507547327 -0.000024093878 -783.093508807304 -0.000001259977 -783.093508928738 -0.000000121434 -783.093508945494 -0.000000016756 -783.093508945671 -0.000000000177 -783.093508945735 -0.000000000064 -783.093508946 10 7.805535044190e+02 -3.191864305899e+03 9.685315942069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT2356.600S Wed Jun 28 09:21:09 2023 -24.50812 -24.50632 -24.50398 -19.00406 -18.99886 -18.99787 -18.99582 -18.99066 -18.98957 -6.71299 -1.05825 -1.01653 -1.01527 -0.90168 -0.88970 -0.88537 -0.87669 -0.87527 -0.87132 -0.44070 -0.41190 -0.40812 -0.39977 -0.39693 -0.39358 -0.38536 -0.36486 -0.35899 -0.31201 -0.30155 -0.29181 -0.28615 -0.27805 -0.27313 -0.27036 -0.25996 -0.25251 -0.24575 -0.23381 -0.22286 -0.20508 -0.19652 -0.19533 -0.19411 -0.18542 -0.18504 0.10169 0.12871 0.14118 0.14259 0.18233 0.19098 0.20021 0.21704 0.21814 0.22332 0.25045 0.25325 0.25869 0.26083 0.26754 0.27014 0.28704 0.28843 0.29832 0.30213 0.30788 0.31937 0.32417 0.33091 0.33941 0.34343 0.34563 0.35176 0.35310 0.36101 0.36590 0.36938 0.38075 0.38713 0.38972 0.39540 0.39706 0.40469 0.41092 0.42187 0.44148 0.44183 0.45212 0.46973 0.48789 0.48966 0.51016 0.52558 0.53485 0.53865 0.55216 0.55801 0.56679 0.57546 0.59248 0.59974 0.60270 0.60920 0.62738 0.63928 0.64270 0.65382 0.65767 0.66868 0.67985 0.68892 0.71172 0.72470 0.73033 0.74365 0.75445 0.76134 0.76628 0.77314 0.80002 0.80825 0.82469 0.83361 0.84224 0.85122 0.86636 0.88548 0.89711 0.91564 0.92140 0.92924 0.96264 0.97413 0.98993 0.99247 1.01091 1.03443 1.03682 1.04114 1.05433 1.06575 1.07207 1.07470 1.08419 1.08878 1.10579 1.10896 1.12115 1.12509 1.13494 1.14610 1.14963 1.15394 1.16425 1.16902 1.17313 1.19261 1.20438 1.20919 1.21737 1.23005 1.23978 1.24388 1.26583 1.28150 1.29483 1.30347 1.31637 1.32099 1.32562 1.34389 1.35141 1.36010 1.37292 1.38113 1.39647 1.40247 1.42101 1.42627 1.43642 1.43815 1.44533 1.45351 1.46283 1.46876 1.47744 1.48099 1.49249 1.51128 1.52281 1.55173 1.55609 1.57208 1.58110 1.59673 1.60083 1.61414 1.63221 1.63420 1.65034 1.66637 1.67566 1.67712 1.71848 1.73859 1.75034 1.75757 1.76255 1.79111 1.80852 1.81393 1.82583 1.84293 1.88367 1.90461 1.90756 1.92371 1.97657 2.00217 2.01862 2.05685 2.08931 2.10204 2.12430 2.14071 2.15284 2.15643 2.20734 2.21605 2.22859 2.25647 2.27564 2.31905 2.33055 2.34851 2.37109 2.40212 2.46340 2.48592 2.61800 2.64294 2.67737 2.77802 2.78398 2.80742 2.81448 2.83166 2.84879 2.85649 2.86765 2.92112 2.96214 2.96607 3.01441 3.02489 3.04138 3.16199 3.21418 3.23851 3.24642 3.29954 3.31561 3.34955 3.35816 3.37757 3.39571 3.41865 3.42564 3.44350 3.47417 3.49338 3.51627 3.52687 3.54033 3.55386 3.56325 3.58468 3.59879 3.60629 3.61059 3.62875 3.65336 3.68099 3.68513 3.72530 3.74395 3.75508 3.76017 3.88490 4.01101 4.02268 4.04966 4.05559 4.08783 4.12096 4.12480 4.19175 4.21623 4.25314 4.26553 4.26931 4.28396 4.31356 4.31533 4.33683 4.36859 4.41246 4.44618 4.47388 4.48174 4.49234 4.55717 4.78549 4.79472 4.79641 4.80013 4.81340 4.81416 4.82240 4.85305 4.85773 4.86051 4.88025 4.88420 4.89177 4.90616 4.92804 4.94950 4.98623 4.99271 5.00242 5.03058 5.04691 5.05834 5.07344 5.09104 5.12874 5.13400 5.14351 5.14581 5.14672 5.15955 5.16741 5.17139 5.19857 5.24953 5.28666 5.29782 5.31299 5.32469 5.35182 5.35832 5.36788 5.37939 5.39696 5.40883 5.42199 5.43805 5.44168 5.45403 5.47335 5.49305 5.51798 5.53292 5.54019 5.54962 5.56145 5.58127 5.59385 5.59911 5.60710 5.65015 5.65736 5.70227 5.72737 5.72849 5.73689 5.74537 5.75890 5.76485 5.78475 5.80259 5.81039 5.83260 5.85546 5.89599 5.90494 5.93782 5.97865 6.01785 6.07597 6.20307 6.56031 6.56579 6.60940 6.61623 6.65331 6.71887 6.78706 6.78938 6.79037 6.79404 6.80422 6.84717 6.85576 6.88448 6.92091 6.99084 7.00311 7.06239 7.08368 7.09169 7.10247 7.13877 7.14078 7.15625 7.17289 7.17835 7.17999 7.21323 7.22121 7.24007 7.25437 7.27535 7.35741 7.46977 7.49879 7.50185 7.54788 7.56035 7.80578 8.16389 8.18897 14.45897 14.46898 14.48480 14.49237 14.49648 14.50738 14.51107 14.52774 14.53606 14.53939 14.54705 14.57247 14.58012 14.60344 14.61159 14.64833 14.66264 14.69328 14.76185 14.76885 14.79434 14.81854 14.82181 14.83702 15.10580 15.21743 15.22303 15.22707 15.23606 15.24512 16.11851 19.46811 19.47604 19.50106 19.50285 19.50740 19.52768 19.54129 19.54237 19.57448 19.59471 19.65278 19.71110 19.71838 19.76589 19.77343 50.11779 50.15247 50.16289 50.17071 50.19417 50.30329 67.11562 67.19472 67.20564 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 B F F F O H H H H O H O H H H O H O H O H 1.290953 -0.545557 -0.542851 -0.541980 -0.781218 0.250849 0.334856 0.304510 0.323572 -0.694639 0.293789 -0.645404 0.287181 0.355366 0.343180 -0.756850 0.454383 -0.711095 0.338124 -0.679532 0.322361 -1.00000 -2.7515 1.2491 0.1833 3.0273 -97.7038 -82.4518 -74.1017 -1.7965 -1.4499 1.2785 -12.9514 2.3007 10.6507 -1.7965 -1.4499 1.2785 -109.0920 -32.0975 -1.0912 -9.3412 63.2472 -1.8321 -4.9203 -19.3365 0.9263 0.5871 -2141.1411 -847.2189 -515.2105 95.1298 -18.0444 26.8635 11.1830 -4.7810 -1.4863 -448.4475 -337.7819 -256.8465 9.8965 -5.1406 -6.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0935089 RMSD=3.218e-09 Dipole=-0.8410994,-0.5699715,0.6215143 Quadrupole=-9.1677475,6.854003,2.3137445,-1.8328806,2.0433511,2.7016583 PG=C01 [X(B1F3H11O6)] 0 -1.7597298363 -0.0575748375 -0.1135737411 0 -1.1316455554 -0.4835124043 -1.3247639286 0 -1.3352270344 1.2813759529 0.134679753 0 -3.1569878881 -0.0978062548 -0.2598712074 0 -1.3410642049 -0.9279520229 0.9903749923 0 -2.1230564385 -1.3095677309 1.3956228448 0 1.252638396 0.6749670416 2.0072027814 0 0.504138392 1.8241484087 0.2379801778 0 1.3967085961 -1.6661879135 1.5697603108 0 1.6577868002 -0.6001453653 -1.3277510124 0 0.7193384108 -0.5562216414 -1.5794337643 0 3.4438667227 1.6206255271 -2.0289584521 0 2.9963480699 2.0956988908 -1.3164768334 0 1.6719371798 -1.3035556136 -0.6427565817 0 3.002445229 0.7570389492 -2.0103523852 0 1.4576808406 1.6704889465 0.3385826891 0 1.602114 0.8737891359 -0.2115151167 0 0.9074859783 -0.0290298513 2.5869705165 0 0.014900492 -0.180882727 2.2287579585 0 1.1660109632 -2.2726307261 0.8412708469 0 0.2144656638 -2.0808896368 0.7458535561