Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF99 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4063,-1.9874;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4091,-2.2308,1.7413;2.8518,-2.946,1.2654;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141745/Gau-26098.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141745/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF99 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3987 1.4421 1.3922 1.4455 1.5716 1.513 0.9638 1.0253 0.9698 0.9678 0.9645 0.9646 0.9973 1.0904 1.0234 1.0228 1.5236 1.3485 1.5259 0.9643 0.9664 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8233 110.2834 108.3715 107.0837 110.598 112.5824 119.3804 122.8741 113.3321 109.8966 107.3119 108.8741 106.8702 109.9664 107.2737 109.1671 108.0041 104.4829 108.4186 105.6038 104.9367 108.7791 105.1173 104.4686 107.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7142 181.4393 177.041 177.1559 183.8526 179.3812 179.7197 182.8499 180.8349 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 49.1447 -69.525 167.4723 43.8525 179.9124 -74.1403 61.9195 166.1107 -57.8295 99.7761 -15.7536 95.0763 -24.2113 -43.7822 -163.0698 -129.8573 -17.9298 -14.2121 97.7155 -143.6746 103.957 -25.7344 -138.1028 5.9736 -104.6024 -112.7481 136.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 659.4276349222 23 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= 298 RedAO= T EigKep= 3.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 44 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00139 0.00243 0.00341 0.00503 0.00921 0.01176 0.01610 0.01842 0.02255 0.02734 0.02827 0.02999 0.03198 0.03613 0.03815 0.04332 0.04881 0.05038 0.05825 0.06182 0.06733 0.07067 0.07114 0.07825 0.09633 0.09813 0.10503 0.10817 0.11829 0.12017 0.12215 0.13135 0.13878 0.14781 0.15346 0.15572 0.15924 0.16202 0.17054 0.17909 0.20190 0.22877 0.27864 0.33880 0.34970 0.37871 0.41166 0.41939 0.43877 0.44255 0.46446 0.48726 0.53298 0.54142 0.54321 0.54468 0.54630 0.54712 0.55617 0.60051 0.68138 1.00984 -1.32254448e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71116 2.73526 2.65033 2.71715 3.15089 2.90923 1.82444 1.93583 1.83613 1.84345 1.82748 1.83684 1.87433 2.06516 1.92063 1.92448 2.96666 2.57445 2.96656 1.82730 1.82926 1.82669 1.86662 1.90366 1.88601 1.87820 1.94585 1.98000 2.02389 2.03766 1.96050 1.94647 1.88246 1.91170 1.84376 1.90540 1.83941 1.90319 1.93848 1.83480 1.93696 1.80329 1.85315 1.93524 1.74741 1.84097 1.95672 3.02325 2.88844 3.14658 3.04353 2.97514 3.18015 3.18688 3.13092 3.22234 3.15428 1.07461 -0.96871 3.13276 0.95097 -3.05228 -1.09548 1.18446 3.06397 -0.93927 1.55540 -0.44602 1.62509 -0.40370 -0.67602 -2.70480 -2.00379 -0.03187 0.01362 1.98554 -2.50132 1.74796 -0.49718 -2.53109 -0.12736 -2.04962 -2.13556 2.22536 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00006 0.00006 0.00006 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00016 -0.00015 -0.00017 -0.00016 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00006 0.00006 0.00006 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00016 -0.00015 -0.00017 -0.00016 -0.00001 -0.00002 -0.00000 -0.00002 2.71117 2.73524 2.65033 2.71715 3.15095 2.90927 1.82444 1.93582 1.83613 1.84345 1.82748 1.83684 1.87432 2.06516 1.92063 1.92448 2.96667 2.57446 2.96654 1.82730 1.82925 1.82669 1.86662 1.90365 1.88601 1.87820 1.94585 1.98000 2.02387 2.03766 1.96049 1.94650 1.88247 1.91170 1.84377 1.90540 1.83941 1.90318 1.93849 1.83480 1.93695 1.80329 1.85315 1.93524 1.74740 1.84098 1.95674 3.02323 2.88841 3.14657 3.04354 2.97515 3.18014 3.18685 3.13094 3.22235 3.15428 1.07467 -0.96865 3.13282 0.95097 -3.05225 -1.09547 1.18450 3.06397 -0.93925 1.55536 -0.44606 1.62508 -0.40369 -0.67603 -2.70480 -2.00379 -0.03187 0.01363 1.98555 -2.50148 1.74781 -0.49735 -2.53125 -0.12736 -2.04964 -2.13556 2.22534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000009 0.000255 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.539266e-10 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4347 1.4474 1.4025 1.4379 1.6674 1.5395 0.9655 1.0244 0.9716 0.9755 0.9671 0.972 0.9919 1.0928 1.0164 1.0184 1.5699 1.3623 1.5698 0.967 0.968 0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9493 109.0715 108.0603 107.613 111.4888 113.4459 115.9605 116.7496 112.3281 111.5248 107.8572 109.5322 105.6398 109.1714 105.3904 109.0448 111.0668 105.1264 110.9797 103.321 106.1775 110.881 100.1194 105.4798 112.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 13 11 13 5 3 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 10 8 3 1 1 10 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.4954 180.2857 174.3813 170.4629 182.2094 182.5948 179.3883 184.6263 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 61.5707 -55.5031 179.4939 54.4864 -174.8826 -62.7662 67.8648 175.5527 -53.8163 89.118 -25.5548 93.1106 -23.1303 -38.7329 -154.9738 -114.8088 -1.8262 0.7802 113.7628 -143.3151 100.1506 -28.4863 -145.0206 -7.2969 -117.4349 -122.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195847218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4064,-1.9875;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4092,-2.2308,1.7413;2.8518,-2.946,1.2655;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; 0.000000 1.398726 0.000000 1.442146 2.295878 0.000000 1.392177 2.290130 2.279815 0.000000 1.445483 2.306583 2.374019 2.360746 0.000000 2.598626 2.876639 3.192985 3.779685 1.513013 0.000000 3.924442 4.148860 3.023946 3.898960 5.250409 6.120764 0.000000 3.307901 2.316945 3.560619 3.576319 4.556059 5.115040 3.448425 0.000000 5.708994 5.858499 5.439274 7.028081 4.946995 3.667238 7.943383 7.558930 0.000000 3.623637 2.598003 4.033967 4.820604 3.741178 3.057441 5.873721 3.663349 4.663037 0.000000 3.467321 3.488270 2.565167 3.747681 4.772980 5.470968 0.969812 2.830711 7.200267 4.968828 0.000000 2.602615 2.870418 1.571600 3.040904 3.838192 4.570673 1.584516 2.939389 6.446572 4.498902 0.997271 0.000000 3.534876 3.566702 4.006836 4.766694 2.536686 1.025260 6.854822 5.673985 2.987174 2.934168 6.127762 5.276972 0.000000 4.042036 4.233550 4.186931 5.312948 3.076174 1.677805 7.023616 6.252769 2.039642 3.510670 6.306409 5.445843 1.023382 0.000000 3.487820 3.137345 3.004667 3.693799 4.871401 5.561823 1.677391 1.859343 7.574329 4.633803 1.090387 1.677688 6.199360 6.530864 0.000000 3.640208 3.286790 4.097487 4.933959 2.987173 1.649220 6.695231 5.155628 3.209215 2.006657 5.881341 5.137135 1.022760 1.667526 5.832727 0.000000 5.116602 5.456406 4.890109 6.371713 4.241604 3.062452 7.565004 7.322120 0.964500 4.673795 6.886891 6.053275 2.546812 1.523630 7.298803 3.042662 0.000000 5.739134 6.161642 5.612931 6.919142 4.695888 3.530045 8.378431 8.140351 1.524871 5.435886 7.739317 6.869994 2.988226 2.044413 8.157871 3.635960 0.964255 0.000000 3.892263 3.122227 3.867073 4.017939 5.240703 5.872641 2.926991 0.967812 8.132889 4.462847 2.437337 2.863635 6.455228 6.950671 1.348483 5.957824 7.906535 8.755276 0.000000 4.178246 3.536041 4.294851 3.976660 5.561358 6.373060 3.127888 1.533875 8.896753 5.194692 2.914152 3.340511 7.038613 7.591413 1.895102 6.608984 8.603240 9.414888 0.966414 0.000000 4.210652 3.365222 4.611621 5.468850 4.017182 2.990245 6.683281 4.625719 4.072461 0.964629 5.776527 5.242645 2.547857 3.057256 5.530620 1.525913 4.185569 4.880989 5.421308 6.155774 0.000000 4.722512 3.773627 5.331392 5.871272 4.463732 3.465503 7.374849 4.968676 4.744433 1.525141 6.483356 5.974000 2.989856 3.645167 6.120040 2.040312 4.861511 5.447337 5.827006 6.490866 0.964654 0.000000 2.030213 3.168382 2.632673 2.608110 0.963763 2.051964 5.504891 5.317846 5.101430 4.637751 5.151976 4.176546 3.020224 3.345447 5.402583 3.673920 4.277669 4.608469 5.918016 6.185542 4.849294 5.325537 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5753,-.931,-.5997;-.7445,.418,-.9282;-.7602,-1.0651,.8242;-1.5565,-1.7041,-1.2142;.7621,-1.3279,-.9785;1.9809,-.4747,-.7032;-3.5212,-.6201,1.9743;-2.6831,1.6168,-.5127;4.3572,.3931,1.9517;.9005,2.3759,-.4696;-2.8341,.0511,1.8407;-2.0222,-.4188,1.5021;2.7942,.1375,-.581;3.2773,-.0932,.2912;-3.156,.7337,1.0537;2.4463,1.0978,-.5283;4.0307,-.4311,1.5717;4.8275,-.9205,1.3363;-3.4613,1.5953,.0623;-4.1616,1.2095,-.4805;1.8566,2.504,-.4722;2.0396,2.9359,-1.3151;.9566,-2.251,-.7813; 1.0425001 0.4370894 0.4042542 -24.65718 -24.64586 -24.64198 -19.20176 -19.17315 -19.17225 -19.15500 -19.15460 -19.12645 -6.85596 -1.20799 -1.16494 -1.15860 -1.10418 -1.08085 -1.05960 -1.04553 -1.03912 -1.01266 -0.60543 -0.59554 -0.58146 -0.57927 -0.57309 -0.56785 -0.55478 -0.55428 -0.53526 -0.50904 -0.50257 -0.45402 -0.44883 -0.43598 -0.42792 -0.42368 -0.41982 -0.41720 -0.40071 -0.39428 -0.38977 -0.37512 -0.36805 -0.36474 -0.35413 -0.34781 -0.32837 -0.01046 0.00970 0.01870 0.02865 0.04681 0.06505 0.07877 0.08712 0.10691 0.11070 0.11808 0.12285 0.12762 0.13868 0.14202 0.14979 0.15079 0.15887 0.16217 0.16609 0.17511 0.17624 0.18324 0.19947 0.20181 0.20988 0.21182 0.21881 0.22810 0.22936 0.23546 0.24527 0.25061 0.26052 0.26340 0.27037 0.27398 0.28580 0.29197 0.29475 0.30868 0.31669 0.32280 0.32997 0.33602 0.34874 0.35613 0.36436 0.37364 0.38214 0.39675 0.42766 0.43909 0.45218 0.47400 0.48317 0.48577 0.48858 0.50121 0.50584 0.51472 0.51732 0.53555 0.54112 0.54874 0.55735 0.56660 0.58595 0.60170 0.62833 0.64903 0.66276 0.67676 0.74937 0.87366 0.91575 0.92143 0.92791 0.93811 0.94661 0.95031 0.97769 0.98100 0.99349 0.99786 1.00881 1.01479 1.02345 1.03767 1.06081 1.07956 1.09281 1.10798 1.12351 1.14860 1.19099 1.19416 1.24333 1.25347 1.26328 1.28715 1.29995 1.31542 1.32328 1.33857 1.34287 1.35439 1.36547 1.38309 1.40603 1.41214 1.41636 1.43071 1.44464 1.44927 1.45217 1.46917 1.47689 1.49300 1.51790 1.53307 1.55889 1.57803 1.59420 1.60571 1.62241 1.63987 1.66034 1.66731 1.70709 1.73108 1.75993 1.79023 1.81195 1.83733 1.89473 1.91901 1.94787 1.95749 1.96271 1.97565 1.99178 2.02528 2.03162 2.04045 2.06583 2.08316 2.11540 2.17915 2.19628 2.26597 2.28126 2.30963 2.33057 2.35090 2.41254 2.49057 2.55856 2.58554 2.58797 2.59763 2.61526 2.64098 2.64484 2.68244 2.69640 2.76960 2.78202 2.81735 2.82302 3.08829 3.10365 3.11130 3.13785 3.14138 3.15436 3.19770 3.21766 3.22987 3.25150 3.26040 3.27014 3.29115 3.29336 3.29957 3.30840 3.46153 3.49013 3.53009 3.62177 3.64966 3.71142 3.74677 3.77081 3.79355 3.79834 3.81751 3.82857 3.83756 3.85169 3.85506 3.86474 3.86839 3.87384 3.89995 3.91206 3.91881 3.96955 4.04557 4.09881 4.23301 4.25252 4.37889 4.64453 4.66594 4.93760 4.95044 4.96111 5.01912 5.10023 5.11173 5.27644 5.32740 5.35548 5.38883 5.54700 5.56969 5.58187 5.58913 5.62426 5.76896 5.79003 5.83056 6.29256 6.29961 6.36997 6.40913 6.42078 6.49198 6.52263 6.59221 6.59558 14.55891 49.83235 49.84018 49.86796 49.86829 49.90375 49.94231 66.83194 66.83825 66.84353 1-A. 1.3316 3.9528 3.2222 5.2707 25.2093 -48.9503 -56.3394 -1.2811 -0.7608 -12.1240 51.9028 -22.2568 -29.6459 -1.2811 -0.7608 -12.1240 43.7105 8.1730 12.8909 30.4665 -1.0586 79.0146 0.0827 16.9038 -19.8739 16.9121 -345.1617 -573.7322 -449.1882 -44.5396 231.8877 13.0657 -78.2286 -8.8004 -32.8974 -410.1282 -264.4484 -155.4364 -89.6984 -41.2806 53.3644 0 0 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; 0.000000 1.434686 0.000000 1.447435 2.316067 0.000000 1.402494 2.310896 2.300123 0.000000 1.437853 2.324822 2.384796 2.374685 0.000000 2.535765 2.864495 3.014983 3.781834 1.539500 0.000000 3.904333 4.170467 3.155071 3.670417 5.262539 6.088250 0.000000 2.845391 1.873914 3.238976 3.034781 4.085938 4.698524 3.389202 0.000000 5.575898 5.850446 5.046793 6.888118 4.995409 3.722105 7.747909 7.265680 0.000000 2.980236 1.949137 3.255033 4.176555 3.339547 2.862096 5.232062 2.935887 4.863723 0.000000 3.445986 3.518249 2.638709 3.540958 4.799739 5.444043 0.971637 2.798695 7.017222 4.350941 0.000000 2.643517 2.984782 1.667380 2.921172 3.919248 4.568480 1.587101 2.838705 6.224169 3.891635 0.991852 0.000000 3.419089 3.478527 3.713566 4.732720 2.559142 1.024397 6.731094 5.225347 3.072006 2.856530 5.999396 5.167703 0.000000 3.910537 4.167171 3.866002 5.229882 3.091126 1.663183 6.903446 5.840871 2.119243 3.487096 6.185236 5.319313 1.016353 0.000000 3.351082 3.037143 2.969713 3.403113 4.760822 5.420815 1.687717 1.849327 7.360415 3.937350 1.092835 1.662074 5.967527 6.318860 0.000000 3.405456 3.090166 3.634994 4.774754 2.934967 1.624883 6.405209 4.656797 3.307972 1.986303 5.587735 4.862635 1.018390 1.656978 5.458395 0.000000 4.994725 5.442270 4.566052 6.251849 4.271484 3.077497 7.448932 6.986584 0.967061 4.741737 6.779063 5.909371 2.586199 1.569887 7.127412 3.078612 0.000000 5.658588 6.169577 5.344902 6.860139 4.753717 3.565857 8.296639 7.801707 1.535663 5.528080 7.662041 6.764172 3.065081 2.118155 8.008620 3.720128 0.966963 0.000000 3.588264 2.785013 3.696029 3.633851 4.919805 5.536274 2.966862 0.975512 7.827372 3.645264 2.450288 2.830857 6.037798 6.573779 1.362341 5.429585 7.606656 8.464549 0.000000 4.046823 3.344104 4.313314 3.765392 5.381800 6.173768 3.215372 1.553975 8.691189 4.453370 2.972432 3.420594 6.754767 7.339675 1.932117 6.205094 8.414816 9.244567 0.968000 0.000000 3.706973 2.856975 3.833827 4.998303 3.806376 2.929967 5.971330 3.881020 4.257704 0.972012 5.057723 4.567821 2.579627 3.097641 4.748172 1.569838 4.275850 5.042152 4.531463 5.373986 0.000000 4.395823 3.369417 4.703190 5.611226 4.429121 3.536561 6.708398 4.254537 4.890875 1.542969 5.795111 5.380781 3.101758 3.724336 5.352666 2.131005 4.958078 5.639851 4.916114 5.699810 0.966642 0.000000 2.013524 3.185043 2.675192 2.584286 0.965451 2.095906 5.505757 4.829211 5.153462 4.247406 5.170011 4.240717 3.085366 3.397342 5.282742 3.651784 4.323292 4.691509 5.599645 6.007882 4.662168 5.325813 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.487,-.9491,-.5084;-.7607,.3614,-1.0241;-.4418,-.8341,.9337;-1.5526,-1.8011,-.8331;.7757,-1.3833,-1.042;1.9792,-.449,-.8213;-3.3559,-.5527,2.11;-2.4577,1.0931,-.7134;4.3049,.5858,1.8943;.3625,1.9049,-.6302;-2.6976,.1317,1.904;-1.8483,-.3239,1.6697;2.702,.2678,-.7071;3.2304,.0769,.1399;-3.0009,.671,1.0032;2.1972,1.1449,-.5933;4.0558,-.2305,1.4394;4.8925,-.6645,1.2236;-3.2102,1.3603,-.1531;-4.007,1.0451,-.6032;1.2035,2.3491,-.4295;1.3173,3.0118,-1.1239;.9841,-2.2935,-.7965; 1.1204767 0.4779860 0.4474539 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 306 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 5.23892237e-01 1.55516161e+00 1.26771961e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.007343092 0.002944343 -0.002419505 -0.001976228 -0.004383492 0.009007233 0.002625332 0.007816471 0.001111291 0.005555035 -0.006052514 -0.006091267 -0.001708791 0.000514817 -0.001193904 0.000833191 -0.000584193 -0.000186581 0.001973293 0.000351095 -0.000517584 -0.003828876 0.000580011 -0.001164008 0.000013938 0.001169828 0.003133355 0.004093833 -0.001409636 -0.000052690 -0.000106674 0.001034720 0.000961043 0.001053104 -0.000095552 0.000288738 -0.001159024 0.000536876 0.000504856 -0.000060430 -0.002782273 -0.000288380 0.000345247 0.001228634 -0.000539323 0.000132786 0.000800735 -0.001847145 0.001512168 0.000634102 -0.000129362 -0.001587417 0.001495529 -0.002825515 -0.000133065 -0.001057426 0.001407716 0.001752636 -0.002265415 -0.000424230 -0.000679673 0.001148032 0.001194155 -0.002593636 -0.001612386 0.001072739 0.001286341 -0.000012306 -0.001001631 0.009007233 0.002595894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015959668704 -784.015961305335 -0.000001636632 -784.015961315567 -0.000000010232 -784.015961320642 -0.000000005075 -784.015961321086 -0.000000000443 -784.015961321101 -0.000000000015 -784.015961321 6 7.814006583486e+02 -3.199220104720e+03 9.571650382509e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT16944.100S Wed Jun 28 19:26:21 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 B F F F O H H H H H O H O H H H O H O H O H H 1.000563 -0.456399 -0.468302 -0.444248 -0.829843 0.572595 0.374516 0.355325 0.336485 0.343389 -0.547829 0.402502 -0.773497 0.545549 0.570765 0.520628 -0.633303 0.339603 -0.584100 0.339230 -0.626222 0.333868 0.328726 1.00000 -24.66031 -24.65742 -24.64644 -19.20713 -19.18214 -19.16703 -19.15299 -19.14849 -19.13200 -6.86593 -1.20926 -1.16859 -1.16161 -1.10699 -1.08694 -1.05360 -1.03961 -1.03422 -1.01836 -0.60712 -0.59509 -0.58714 -0.58467 -0.57640 -0.56493 -0.55267 -0.55209 -0.53564 -0.50958 -0.50652 -0.45289 -0.44964 -0.43807 -0.43010 -0.42641 -0.41857 -0.41800 -0.40482 -0.40131 -0.39389 -0.38080 -0.37211 -0.36245 -0.35225 -0.34499 -0.33343 -0.00994 0.01065 0.02088 0.02764 0.04892 0.07060 0.07852 0.09081 0.10570 0.11109 0.11911 0.12510 0.12917 0.13867 0.14378 0.14498 0.15447 0.16392 0.16747 0.17129 0.17591 0.18026 0.18716 0.19765 0.20415 0.21003 0.21522 0.22220 0.23194 0.23479 0.24083 0.24574 0.25389 0.25739 0.26164 0.26968 0.27328 0.28118 0.28679 0.29205 0.31099 0.31576 0.32046 0.33300 0.33971 0.34533 0.35256 0.37108 0.38415 0.39078 0.40791 0.42663 0.45288 0.46524 0.47545 0.48186 0.48864 0.49249 0.49770 0.50746 0.51205 0.51387 0.52710 0.53190 0.54609 0.54834 0.56754 0.60091 0.61268 0.63279 0.64337 0.65875 0.66991 0.74525 0.87832 0.91652 0.92954 0.93328 0.94194 0.94913 0.96533 0.97746 0.99200 1.00137 1.01266 1.01691 1.03020 1.03699 1.05402 1.06509 1.07620 1.09749 1.10279 1.14545 1.15595 1.19417 1.19810 1.23178 1.24540 1.26492 1.29021 1.30521 1.31546 1.32438 1.33368 1.35155 1.36101 1.36202 1.37414 1.39544 1.41432 1.42093 1.42972 1.43256 1.44438 1.45402 1.45857 1.47107 1.48492 1.49318 1.53328 1.56629 1.57874 1.58600 1.59944 1.60834 1.63664 1.65049 1.69116 1.71864 1.75364 1.75675 1.77979 1.81807 1.83887 1.87819 1.91564 1.91924 1.96300 1.97765 1.98550 2.00628 2.03797 2.05980 2.06649 2.09453 2.15570 2.16608 2.17865 2.20008 2.24105 2.26450 2.28190 2.36850 2.37410 2.39482 2.49518 2.55576 2.56388 2.59970 2.60131 2.63615 2.64362 2.66985 2.67742 2.71052 2.75514 2.78346 2.80783 2.81968 3.09389 3.09972 3.10723 3.11593 3.13270 3.16236 3.19538 3.19927 3.21042 3.24341 3.25932 3.26642 3.28630 3.29275 3.31654 3.32851 3.47025 3.49228 3.51276 3.63695 3.66599 3.70052 3.76004 3.76887 3.79705 3.79984 3.81589 3.82823 3.83217 3.84594 3.84784 3.86573 3.87013 3.87464 3.88838 3.90877 3.91673 3.95177 3.96945 4.08130 4.20112 4.22186 4.35063 4.64079 4.64988 4.94360 4.95786 4.96545 5.02507 5.10306 5.10826 5.27845 5.32076 5.36248 5.37250 5.53657 5.58118 5.58388 5.60220 5.61333 5.71041 5.74120 5.78159 6.29234 6.32113 6.37520 6.41818 6.43519 6.51106 6.58484 6.60288 6.61457 14.52852 49.82157 49.83546 49.86535 49.86798 49.89149 49.94240 66.82049 66.84010 66.84053 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 B F F F O H H H H H O H O H H H O H O H O H H 0.969695 -0.486956 -0.455051 -0.414094 -0.777933 0.533028 0.373813 0.352170 0.338807 0.351260 -0.501642 0.381431 -0.717833 0.550887 0.568181 0.502953 -0.650586 0.342481 -0.617428 0.346068 -0.664641 0.340672 0.334720 1.00000 4.50011953e-01 1.05253610e+00 1.22425174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1438 2.6753 3.1117 4.2601 21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238 49.3673 -23.3260 -26.0412 1.0500 -0.7416 -9.9238 54.3565 8.8162 19.4111 33.9205 3.6711 81.1726 -11.8243 11.1959 -16.7031 21.5293 -231.0785 -494.4095 -423.9758 -15.6477 219.0954 22.1887 -66.5374 -7.8114 -28.6292 -380.3796 -230.4058 -147.1650 -38.3758 -30.2958 51.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0159613 4.849E-9 1.479E-5 20.5930927,0.2168862,-20.809979,-23.0078864,3.1919427,-9.9287277 C01 [X(B1F3H13O6)] -0.0637151 1.0522435 1.3030193 0.000024068 -0.000009566 0.000008459 -0.000012372 -0.000004650 0.000004375 0.000004501 0.000004228 0.000014054 0.000008763 -0.000005799 0.000005908 -0.000003048 0.000000826 -0.000014354 0.000003383 -0.000000376 -0.000014236 -0.000001680 -0.000011541 0.000027222 -0.000029679 0.000005172 0.000004576 0.000012945 0.000012074 -0.000010446 0.000004596 0.000000022 -0.000024159 0.000008609 -0.000008580 0.000009485 -0.000011299 -0.000000051 0.000014565 0.000025082 0.000013785 0.000001249 -0.000000643 0.000003276 -0.000017818 -0.000026255 -0.000030054 0.000027119 -0.000006978 0.000016655 -0.000043776 0.000015670 0.000005882 -0.000010059 0.000019074 0.000017032 -0.000018456 0.000002513 -0.000009733 0.000013373 -0.000015682 -0.000010689 0.000019471 -0.000009318 0.000001011 0.000012797 -0.000031840 0.000005288 -0.000010107 0.000019593 0.000005789 0.000000757 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF99 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; Optimization basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 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/basicity/water/CONF99/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4347 1.4474 1.4025 1.4379 1.6674 1.5395 0.9655 1.0244 0.9716 0.9755 0.9671 0.972 0.9919 1.0928 1.0164 1.0184 1.5699 1.3623 1.5698 0.967 0.968 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9493 109.0715 108.0603 107.613 111.4888 113.4459 115.9605 116.7496 112.3281 111.5248 107.8572 109.5322 105.6398 109.1714 105.3904 109.0448 111.0668 105.1264 110.9797 103.321 106.1775 110.881 100.1194 105.4798 112.1118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.4954 180.2857 174.3813 170.4629 182.2094 182.5948 179.3883 184.6263 180.7271 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 61.5707 -55.5031 179.4939 54.4864 -174.8826 -62.7662 67.8648 175.5527 -53.8163 89.118 -25.5548 93.1106 -23.1303 -38.7329 -154.9738 -114.8088 -1.8262 0.7802 113.7628 -143.3151 100.1506 -28.4863 -145.0206 -7.2969 -117.4349 -122.3584 127.5037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00124 0.00175 0.00217 0.00359 0.00427 0.00678 0.00826 0.01088 0.01317 0.01507 0.01657 0.01778 0.01800 0.01996 0.02037 0.02653 0.02806 0.02917 0.03033 0.03102 0.03418 0.03477 0.03611 0.04008 0.04193 0.04402 0.05055 0.05257 0.06144 0.06756 0.07013 0.07146 0.07674 0.08326 0.08540 0.08755 0.08927 0.09703 0.10473 0.11792 0.14096 0.17755 0.19216 0.24723 0.25488 0.28665 0.31951 0.34629 0.37082 0.38352 0.39090 0.42969 0.47793 0.49444 0.50538 0.51740 0.52043 0.52217 0.52233 0.52560 0.58820 0.94675 Angle between quadratic step and forces= 72.80 degrees. 1 2 0.00129482 0.00000092 0.00000066 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71116 2.73526 2.65033 2.71715 3.15089 2.90923 1.82444 1.93583 1.83613 1.84345 1.82748 1.83684 1.87433 2.06516 1.92063 1.92448 2.96666 2.57445 2.96656 1.82730 1.82926 1.82669 1.86662 1.90366 1.88601 1.87820 1.94585 1.98000 2.02389 2.03766 1.96050 1.94647 1.88246 1.91170 1.84376 1.90540 1.83941 1.90319 1.93848 1.83480 1.93696 1.80329 1.85315 1.93524 1.74741 1.84097 1.95672 3.02325 2.88844 3.14658 3.04353 2.97514 3.18015 3.18688 3.13092 3.22234 3.15428 1.07461 -0.96871 3.13276 0.95097 -3.05228 -1.09548 1.18446 3.06397 -0.93927 1.55540 -0.44602 1.62509 -0.40370 -0.67602 -2.70480 -2.00379 -0.03187 0.01362 1.98554 -2.50132 1.74796 -0.49718 -2.53109 -0.12736 -2.04962 -2.13556 2.22536 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00012 0.00065 -0.00019 0.00001 0.00007 -0.00001 0.00005 0.00001 0.00003 -0.00006 0.00062 -0.00002 -0.00022 0.00004 -0.00118 0.00108 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00007 0.00007 -0.00002 -0.00003 -0.00025 -0.00035 -0.00011 -0.00036 0.00001 0.00014 0.00006 0.00017 0.00011 -0.00000 0.00018 0.00005 0.00056 0.00013 0.00009 0.00002 -0.00046 0.00008 -0.00021 -0.00002 -0.00038 -0.00034 0.00017 -0.00002 -0.00020 -0.00018 0.00024 0.00007 0.00006 0.00077 0.00071 0.00070 0.00058 -0.00040 0.00059 -0.00039 0.00053 -0.00045 -0.00084 -0.00091 -0.00092 -0.00099 -0.00000 -0.00008 0.00011 0.00033 0.00026 0.00048 0.00222 0.00163 0.00230 0.00170 0.00054 0.00076 0.00031 0.00053 0.00003 -0.00005 -0.00002 0.00012 0.00065 -0.00019 0.00001 0.00007 -0.00001 0.00005 0.00001 0.00003 -0.00006 0.00062 -0.00002 -0.00022 0.00004 -0.00118 0.00108 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00007 0.00007 -0.00002 -0.00003 -0.00025 -0.00035 -0.00011 -0.00036 0.00001 0.00014 0.00006 0.00017 0.00011 -0.00000 0.00018 0.00005 0.00056 0.00013 0.00009 0.00002 -0.00046 0.00008 -0.00021 -0.00002 -0.00038 -0.00034 0.00017 -0.00002 -0.00020 -0.00018 0.00024 0.00007 0.00006 0.00077 0.00071 0.00070 0.00058 -0.00040 0.00059 -0.00039 0.00053 -0.00045 -0.00084 -0.00091 -0.00092 -0.00099 -0.00000 -0.00008 0.00011 0.00033 0.00026 0.00048 0.00222 0.00163 0.00230 0.00170 0.00054 0.00076 0.00031 0.00053 2.71120 2.73520 2.65031 2.71726 3.15154 2.90904 1.82444 1.93590 1.83611 1.84351 1.82749 1.83687 1.87427 2.06578 1.92061 1.92426 2.96669 2.57327 2.96764 1.82730 1.82926 1.82671 1.86665 1.90367 1.88594 1.87827 1.94583 1.97998 2.02364 2.03732 1.96039 1.94611 1.88248 1.91183 1.84382 1.90557 1.83952 1.90319 1.93866 1.83485 1.93753 1.80342 1.85324 1.93526 1.74695 1.84105 1.95651 3.02323 2.88806 3.14624 3.04370 2.97511 3.17996 3.18670 3.13116 3.22240 3.15434 1.07538 -0.96801 3.13346 0.95154 -3.05268 -1.09489 1.18407 3.06450 -0.93972 1.55456 -0.44692 1.62417 -0.40469 -0.67602 -2.70488 -2.00368 -0.03154 0.01388 1.98602 -2.49910 1.74958 -0.49488 -2.52938 -0.12681 -2.04887 -2.13524 2.22589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000009 0.006553 0.001295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.466622e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.6477236073 23 23 23 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) -0.0210162222 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434686 0.000000 1.447435 2.316067 0.000000 1.402494 2.310896 2.300123 0.000000 1.437853 2.324822 2.384796 2.374685 0.000000 2.535765 2.864495 3.014983 3.781834 1.539500 0.000000 3.904333 4.170467 3.155071 3.670417 5.262539 6.088250 0.000000 2.845391 1.873914 3.238976 3.034781 4.085938 4.698524 3.389202 0.000000 5.575898 5.850446 5.046793 6.888118 4.995409 3.722105 7.747909 7.265680 0.000000 2.980236 1.949137 3.255033 4.176555 3.339547 2.862096 5.232062 2.935887 4.863723 0.000000 3.445986 3.518249 2.638709 3.540958 4.799739 5.444043 0.971637 2.798695 7.017222 4.350941 0.000000 2.643517 2.984782 1.667380 2.921172 3.919248 4.568480 1.587101 2.838705 6.224169 3.891635 0.991852 0.000000 3.419089 3.478527 3.713566 4.732720 2.559142 1.024397 6.731094 5.225347 3.072006 2.856530 5.999396 5.167703 0.000000 3.910537 4.167171 3.866002 5.229882 3.091126 1.663183 6.903446 5.840871 2.119243 3.487096 6.185236 5.319313 1.016353 0.000000 3.351082 3.037143 2.969713 3.403113 4.760822 5.420815 1.687717 1.849327 7.360415 3.937350 1.092835 1.662074 5.967527 6.318860 0.000000 3.405456 3.090166 3.634994 4.774754 2.934967 1.624883 6.405209 4.656797 3.307972 1.986303 5.587735 4.862635 1.018390 1.656978 5.458395 0.000000 4.994725 5.442270 4.566052 6.251849 4.271484 3.077497 7.448932 6.986584 0.967061 4.741737 6.779063 5.909371 2.586199 1.569887 7.127412 3.078612 0.000000 5.658588 6.169577 5.344902 6.860139 4.753717 3.565857 8.296639 7.801707 1.535663 5.528080 7.662041 6.764172 3.065081 2.118155 8.008620 3.720128 0.966963 0.000000 3.588264 2.785013 3.696029 3.633851 4.919805 5.536274 2.966862 0.975512 7.827372 3.645264 2.450288 2.830857 6.037798 6.573779 1.362341 5.429585 7.606656 8.464549 0.000000 4.046823 3.344104 4.313314 3.765392 5.381800 6.173768 3.215372 1.553975 8.691189 4.453370 2.972432 3.420594 6.754767 7.339675 1.932117 6.205094 8.414816 9.244567 0.968000 0.000000 3.706973 2.856975 3.833827 4.998303 3.806376 2.929967 5.971330 3.881020 4.257704 0.972012 5.057723 4.567821 2.579627 3.097641 4.748172 1.569838 4.275850 5.042152 4.531463 5.373986 0.000000 4.395823 3.369417 4.703190 5.611226 4.429121 3.536561 6.708398 4.254537 4.890875 1.542969 5.795111 5.380781 3.101758 3.724336 5.352666 2.131005 4.958078 5.639851 4.916114 5.699810 0.966642 0.000000 2.013524 3.185043 2.675192 2.584286 0.965451 2.095906 5.505757 4.829211 5.153462 4.247406 5.170011 4.240717 3.085366 3.397342 5.282742 3.651784 4.323292 4.691509 5.599645 6.007882 4.662168 5.325813 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.487,-.9491,-.5084;-.7607,.3614,-1.0241;-.4418,-.8341,.9337;-1.5526,-1.8011,-.8331;.7757,-1.3833,-1.042;1.9792,-.449,-.8213;-3.3559,-.5527,2.11;-2.4577,1.0931,-.7134;4.3049,.5858,1.8943;.3625,1.9049,-.6302;-2.6976,.1317,1.904;-1.8483,-.3239,1.6697;2.702,.2678,-.7071;3.2304,.0769,.1399;-3.0009,.671,1.0032;2.1972,1.1449,-.5933;4.0558,-.2305,1.4394;4.8925,-.6645,1.2236;-3.2102,1.3603,-.1531;-4.007,1.0451,-.6032;1.2035,2.3491,-.4295;1.3173,3.0118,-1.1239;.9841,-2.2935,-.7965; 1.1204767 0.4779860 0.4474539 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= 298 RedAO= T EigKep= 2.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015961321089 -784.015961321 1 7.814006558496e+02 -3.199220088517e+03 9.571650245469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.84D+01 8.69D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.54D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.70D-02 1.71D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.38D-05 6.83D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.97D-08 2.97D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.99D-11 8.42D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.48D-14 2.74D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.18D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.838 -1.601 78.567 1.781 -2.022 75.800 76.950 -0.791 75.350 1.723 -1.838 71.825 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3068.700S Wed Jun 28 19:32:56 2023 -24.66031 -24.65742 -24.64644 -19.20713 -19.18214 -19.16703 -19.15299 -19.14849 -19.13200 -6.86593 -1.20926 -1.16859 -1.16161 -1.10699 -1.08694 -1.05360 -1.03961 -1.03422 -1.01836 -0.60712 -0.59509 -0.58714 -0.58467 -0.57640 -0.56493 -0.55267 -0.55209 -0.53564 -0.50958 -0.50652 -0.45289 -0.44964 -0.43807 -0.43010 -0.42641 -0.41857 -0.41800 -0.40482 -0.40131 -0.39389 -0.38080 -0.37211 -0.36245 -0.35225 -0.34499 -0.33343 -0.00994 0.01065 0.02088 0.02764 0.04892 0.07060 0.07852 0.09081 0.10570 0.11109 0.11911 0.12510 0.12917 0.13867 0.14378 0.14498 0.15447 0.16392 0.16747 0.17129 0.17591 0.18026 0.18716 0.19765 0.20415 0.21003 0.21522 0.22220 0.23194 0.23479 0.24083 0.24574 0.25389 0.25739 0.26164 0.26968 0.27328 0.28118 0.28679 0.29205 0.31099 0.31576 0.32046 0.33300 0.33971 0.34533 0.35256 0.37108 0.38415 0.39078 0.40791 0.42663 0.45288 0.46524 0.47545 0.48186 0.48864 0.49249 0.49770 0.50746 0.51205 0.51387 0.52710 0.53190 0.54609 0.54834 0.56754 0.60091 0.61268 0.63279 0.64337 0.65875 0.66991 0.74525 0.87832 0.91652 0.92954 0.93328 0.94194 0.94913 0.96533 0.97746 0.99200 1.00137 1.01266 1.01691 1.03020 1.03699 1.05402 1.06509 1.07620 1.09749 1.10279 1.14545 1.15595 1.19417 1.19810 1.23178 1.24540 1.26492 1.29021 1.30521 1.31546 1.32438 1.33368 1.35155 1.36101 1.36202 1.37414 1.39544 1.41432 1.42093 1.42972 1.43256 1.44438 1.45402 1.45857 1.47107 1.48492 1.49318 1.53328 1.56629 1.57874 1.58600 1.59944 1.60834 1.63664 1.65049 1.69116 1.71864 1.75364 1.75675 1.77979 1.81807 1.83887 1.87819 1.91564 1.91924 1.96300 1.97765 1.98550 2.00628 2.03797 2.05980 2.06649 2.09453 2.15570 2.16608 2.17865 2.20008 2.24105 2.26450 2.28190 2.36850 2.37410 2.39482 2.49518 2.55576 2.56388 2.59970 2.60131 2.63615 2.64362 2.66985 2.67742 2.71052 2.75514 2.78346 2.80783 2.81968 3.09389 3.09972 3.10723 3.11593 3.13270 3.16236 3.19538 3.19927 3.21042 3.24341 3.25932 3.26642 3.28630 3.29275 3.31654 3.32851 3.47025 3.49228 3.51276 3.63695 3.66599 3.70052 3.76004 3.76887 3.79705 3.79984 3.81589 3.82823 3.83217 3.84594 3.84784 3.86573 3.87013 3.87464 3.88838 3.90877 3.91673 3.95177 3.96945 4.08130 4.20112 4.22186 4.35063 4.64079 4.64988 4.94360 4.95786 4.96545 5.02507 5.10306 5.10826 5.27845 5.32076 5.36248 5.37250 5.53657 5.58118 5.58388 5.60220 5.61333 5.71041 5.74120 5.78159 6.29234 6.32113 6.37520 6.41818 6.43519 6.51106 6.58484 6.60288 6.61457 14.52852 49.82157 49.83546 49.86535 49.86798 49.89149 49.94240 66.82049 66.84011 66.84053 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 B F F F O H H H H H O H O H H H O H O H O H H 0.969696 -0.486956 -0.455052 -0.414094 -0.777933 0.533028 0.373813 0.352170 0.338807 0.351260 -0.501642 0.381431 -0.717833 0.550887 0.568181 0.502953 -0.650586 0.342481 -0.617428 0.346068 -0.664641 0.340672 0.334720 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.969696 -0.486956 -0.455052 -0.414094 -0.443214 0.821782 0.869035 0.030702 0.080809 0.027291 1.00000 4.50011774e-01 1.05253624e+00 1.22425157e+00 8.08381582e+01 -1.60080902e+00 7.85668680e+01 1.78145248e+00 -2.02169909e+00 7.57995239e+01 -0.0012 -0.0004 0.0008 6.9910 13.0242 21.8620 28.4615 36.4155 50.2066 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0159613 1.093E-9 1.479E-5 0.1719485 0.1906207 -783.8253406 -783.8243964 -783.8917389 20.5930928,0.2168868,-20.8099796,-23.007886,3.1919426,-9.9287278 C01 [X(B1F3H13O6)] -0.0637151 1.0522433 1.3030194 2.4385778 -0.1037608 0.0863302 0.0203679 2.2153074 0.020555 0.181803 -0.0411538 2.3378624 -0.7904481 -0.0238272 0.1308803 -0.0254546 -0.8317583 0.3414993 0.1466354 0.3330147 -1.1588331 -1.0182578 -0.2114154 -0.3315097 -0.2732969 -0.993612 -0.2089596 -0.3306658 -0.1868915 -0.8265439 -0.9835634 0.3001819 0.2550194 0.2610173 -0.7791281 -0.2008219 0.2153549 -0.1779228 -0.8020309 -1.4669218 0.3547284 -0.1598865 0.3347704 -0.9470931 -0.0676155 -0.1797578 -0.0346266 -1.1303056 1.0769779 -0.3885529 -0.4726575 -0.385395 0.5801169 0.3130975 -0.5252982 0.3395807 0.7504165 0.5259661 0.0299013 -0.0243114 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.6477236073 23 23 23 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) -0.0210162222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434686 0.000000 1.447435 2.316067 0.000000 1.402494 2.310896 2.300123 0.000000 1.437853 2.324822 2.384796 2.374685 0.000000 2.535765 2.864495 3.014983 3.781834 1.539500 0.000000 3.904333 4.170467 3.155071 3.670417 5.262539 6.088250 0.000000 2.845391 1.873914 3.238976 3.034781 4.085938 4.698524 3.389202 0.000000 5.575898 5.850446 5.046793 6.888118 4.995409 3.722105 7.747909 7.265680 0.000000 2.980236 1.949137 3.255033 4.176555 3.339547 2.862096 5.232062 2.935887 4.863723 0.000000 3.445986 3.518249 2.638709 3.540958 4.799739 5.444043 0.971637 2.798695 7.017222 4.350941 0.000000 2.643517 2.984782 1.667380 2.921172 3.919248 4.568480 1.587101 2.838705 6.224169 3.891635 0.991852 0.000000 3.419089 3.478527 3.713566 4.732720 2.559142 1.024397 6.731094 5.225347 3.072006 2.856530 5.999396 5.167703 0.000000 3.910537 4.167171 3.866002 5.229882 3.091126 1.663183 6.903446 5.840871 2.119243 3.487096 6.185236 5.319313 1.016353 0.000000 3.351082 3.037143 2.969713 3.403113 4.760822 5.420815 1.687717 1.849327 7.360415 3.937350 1.092835 1.662074 5.967527 6.318860 0.000000 3.405456 3.090166 3.634994 4.774754 2.934967 1.624883 6.405209 4.656797 3.307972 1.986303 5.587735 4.862635 1.018390 1.656978 5.458395 0.000000 4.994725 5.442270 4.566052 6.251849 4.271484 3.077497 7.448932 6.986584 0.967061 4.741737 6.779063 5.909371 2.586199 1.569887 7.127412 3.078612 0.000000 5.658588 6.169577 5.344902 6.860139 4.753717 3.565857 8.296639 7.801707 1.535663 5.528080 7.662041 6.764172 3.065081 2.118155 8.008620 3.720128 0.966963 0.000000 3.588264 2.785013 3.696029 3.633851 4.919805 5.536274 2.966862 0.975512 7.827372 3.645264 2.450288 2.830857 6.037798 6.573779 1.362341 5.429585 7.606656 8.464549 0.000000 4.046823 3.344104 4.313314 3.765392 5.381800 6.173768 3.215372 1.553975 8.691189 4.453370 2.972432 3.420594 6.754767 7.339675 1.932117 6.205094 8.414816 9.244567 0.968000 0.000000 3.706973 2.856975 3.833827 4.998303 3.806376 2.929967 5.971330 3.881020 4.257704 0.972012 5.057723 4.567821 2.579627 3.097641 4.748172 1.569838 4.275850 5.042152 4.531463 5.373986 0.000000 4.395823 3.369417 4.703190 5.611226 4.429121 3.536561 6.708398 4.254537 4.890875 1.542969 5.795111 5.380781 3.101758 3.724336 5.352666 2.131005 4.958078 5.639851 4.916114 5.699810 0.966642 0.000000 2.013524 3.185043 2.675192 2.584286 0.965451 2.095906 5.505757 4.829211 5.153462 4.247406 5.170011 4.240717 3.085366 3.397342 5.282742 3.651784 4.323292 4.691509 5.599645 6.007882 4.662168 5.325813 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.487,-.9491,-.5084;-.7607,.3614,-1.0241;-.4418,-.8341,.9337;-1.5526,-1.8011,-.8331;.7757,-1.3833,-1.042;1.9792,-.449,-.8213;-3.3559,-.5527,2.11;-2.4577,1.0931,-.7134;4.3049,.5858,1.8943;.3625,1.9049,-.6302;-2.6976,.1317,1.904;-1.8483,-.3239,1.6697;2.702,.2678,-.7071;3.2304,.0769,.1399;-3.0009,.671,1.0032;2.1972,1.1449,-.5933;4.0558,-.2305,1.4394;4.8925,-.6645,1.2236;-3.2102,1.3603,-.1531;-4.007,1.0451,-.6032;1.2035,2.3491,-.4295;1.3173,3.0118,-1.1239;.9841,-2.2935,-.7965; 1.1204767 0.4779860 0.4474539 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= 298 RedAO= T EigKep= 2.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015961321115 -784.015961321 1 7.814006585576e+02 -3.199220087780e+03 9.571650211016e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT51.400S Wed Jun 28 19:33:03 2023 -24.66031 -24.65742 -24.64644 -19.20713 -19.18214 -19.16703 -19.15299 -19.14849 -19.13200 -6.86593 -1.20926 -1.16859 -1.16161 -1.10699 -1.08694 -1.05360 -1.03961 -1.03422 -1.01836 -0.60712 -0.59509 -0.58714 -0.58467 -0.57640 -0.56493 -0.55267 -0.55209 -0.53564 -0.50958 -0.50652 -0.45289 -0.44964 -0.43807 -0.43010 -0.42641 -0.41857 -0.41800 -0.40482 -0.40131 -0.39389 -0.38080 -0.37211 -0.36245 -0.35225 -0.34499 -0.33343 -0.00994 0.01065 0.02088 0.02764 0.04892 0.07060 0.07852 0.09081 0.10570 0.11109 0.11911 0.12510 0.12917 0.13867 0.14378 0.14498 0.15447 0.16392 0.16747 0.17129 0.17591 0.18026 0.18716 0.19765 0.20415 0.21003 0.21522 0.22220 0.23194 0.23479 0.24083 0.24574 0.25389 0.25739 0.26164 0.26968 0.27328 0.28118 0.28679 0.29205 0.31099 0.31576 0.32046 0.33300 0.33971 0.34533 0.35256 0.37108 0.38415 0.39078 0.40791 0.42663 0.45288 0.46524 0.47545 0.48186 0.48864 0.49249 0.49770 0.50746 0.51205 0.51387 0.52710 0.53190 0.54609 0.54834 0.56754 0.60091 0.61268 0.63279 0.64337 0.65875 0.66991 0.74525 0.87832 0.91652 0.92954 0.93328 0.94194 0.94913 0.96533 0.97746 0.99200 1.00137 1.01266 1.01691 1.03020 1.03699 1.05402 1.06509 1.07620 1.09749 1.10279 1.14545 1.15595 1.19417 1.19810 1.23178 1.24540 1.26492 1.29021 1.30521 1.31546 1.32438 1.33368 1.35155 1.36101 1.36202 1.37414 1.39544 1.41432 1.42093 1.42972 1.43256 1.44438 1.45402 1.45857 1.47107 1.48492 1.49318 1.53328 1.56629 1.57874 1.58600 1.59944 1.60834 1.63664 1.65049 1.69116 1.71864 1.75364 1.75675 1.77979 1.81807 1.83887 1.87819 1.91564 1.91924 1.96300 1.97765 1.98550 2.00628 2.03797 2.05980 2.06649 2.09453 2.15570 2.16608 2.17865 2.20008 2.24105 2.26450 2.28190 2.36850 2.37410 2.39482 2.49518 2.55576 2.56388 2.59970 2.60131 2.63615 2.64362 2.66985 2.67742 2.71052 2.75514 2.78346 2.80783 2.81968 3.09389 3.09972 3.10723 3.11593 3.13270 3.16236 3.19538 3.19927 3.21042 3.24341 3.25932 3.26642 3.28630 3.29275 3.31654 3.32851 3.47025 3.49228 3.51276 3.63695 3.66599 3.70052 3.76004 3.76887 3.79705 3.79984 3.81589 3.82823 3.83217 3.84594 3.84784 3.86573 3.87013 3.87464 3.88838 3.90877 3.91673 3.95177 3.96945 4.08130 4.20112 4.22186 4.35063 4.64079 4.64988 4.94360 4.95786 4.96545 5.02507 5.10306 5.10826 5.27845 5.32076 5.36248 5.37250 5.53657 5.58118 5.58388 5.60220 5.61333 5.71041 5.74120 5.78159 6.29234 6.32113 6.37520 6.41818 6.43519 6.51106 6.58484 6.60288 6.61457 14.52852 49.82157 49.83546 49.86535 49.86798 49.89149 49.94240 66.82049 66.84010 66.84053 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 B F F F O H H H H H O H O H H H O H O H O H H 0.969695 -0.486956 -0.455052 -0.414094 -0.777933 0.533028 0.373813 0.352170 0.338807 0.351260 -0.501642 0.381431 -0.717833 0.550887 0.568181 0.502953 -0.650586 0.342481 -0.617428 0.346068 -0.664641 0.340672 0.334720 1.00000 1.1438 2.6753 3.1117 4.2601 21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238 49.3673 -23.3260 -26.0412 1.0500 -0.7416 -9.9238 54.3565 8.8162 19.4111 33.9205 3.6712 81.1726 -11.8243 11.1959 -16.7031 21.5293 -231.0785 -494.4095 -423.9758 -15.6477 219.0954 22.1887 -66.5374 -7.8114 -28.6292 -380.3796 -230.4058 -147.1650 -38.3758 -30.2958 51.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0159613 RMSD=1.068e-09 Dipole=-0.063715,1.0522436,1.3030193 Quadrupole=20.5930924,0.2168862,-20.8099787,-23.0078866,3.1919423,-9.9287272 PG=C01 [X(B1F3H13O6)] 0 0.3419860605 -0.5330456576 -1.0914015131 0 -0.0918599949 -1.3361387358 0.0154608231 0 0.9984567281 0.6313636131 -0.5361844857 0 1.2972133185 -1.2473030863 -1.829213216 0 -0.8177992628 -0.1679643694 -1.8588867206 0 -1.9618757861 0.5263326201 -1.097899861 0 3.8645984629 -0.12733481 0.5427403187 0 1.2171863028 -2.1798420671 1.0576300173 0 -2.7852114564 3.845201397 0.3722346168 0 -1.2671891371 -0.6565884777 1.4140122803 0 3.0217821293 -0.0410126662 1.0184366978 0 2.3538336956 0.3337574937 0.3882281481 0 -2.7051428164 0.9009256832 -0.5007201707 0 -2.6477454167 1.9156286593 -0.4932378234 0 2.6500208442 -1.0331981133 1.2861120184 0 -2.5037860077 0.5497964592 0.4337749974 0 -2.5670774724 3.4834352097 -0.4976794439 0 -3.2220374886 3.8620968144 -1.0998926882 0 2.0280775741 -2.2041055158 1.5993781724 0 2.5406507018 -2.9622156196 1.2838429195 0 -1.9802329623 -0.0969291092 1.7649507016 0 -2.6225418094 -0.7083870012 2.1495994217 0 -0.5881458705 0.3095745074 -2.6659250163 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.6477236073 23 23 23 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) -0.0210162222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434686 0.000000 1.447435 2.316067 0.000000 1.402494 2.310896 2.300123 0.000000 1.437853 2.324822 2.384796 2.374685 0.000000 2.535765 2.864495 3.014983 3.781834 1.539500 0.000000 3.904333 4.170467 3.155071 3.670417 5.262539 6.088250 0.000000 2.845391 1.873914 3.238976 3.034781 4.085938 4.698524 3.389202 0.000000 5.575898 5.850446 5.046793 6.888118 4.995409 3.722105 7.747909 7.265680 0.000000 2.980236 1.949137 3.255033 4.176555 3.339547 2.862096 5.232062 2.935887 4.863723 0.000000 3.445986 3.518249 2.638709 3.540958 4.799739 5.444043 0.971637 2.798695 7.017222 4.350941 0.000000 2.643517 2.984782 1.667380 2.921172 3.919248 4.568480 1.587101 2.838705 6.224169 3.891635 0.991852 0.000000 3.419089 3.478527 3.713566 4.732720 2.559142 1.024397 6.731094 5.225347 3.072006 2.856530 5.999396 5.167703 0.000000 3.910537 4.167171 3.866002 5.229882 3.091126 1.663183 6.903446 5.840871 2.119243 3.487096 6.185236 5.319313 1.016353 0.000000 3.351082 3.037143 2.969713 3.403113 4.760822 5.420815 1.687717 1.849327 7.360415 3.937350 1.092835 1.662074 5.967527 6.318860 0.000000 3.405456 3.090166 3.634994 4.774754 2.934967 1.624883 6.405209 4.656797 3.307972 1.986303 5.587735 4.862635 1.018390 1.656978 5.458395 0.000000 4.994725 5.442270 4.566052 6.251849 4.271484 3.077497 7.448932 6.986584 0.967061 4.741737 6.779063 5.909371 2.586199 1.569887 7.127412 3.078612 0.000000 5.658588 6.169577 5.344902 6.860139 4.753717 3.565857 8.296639 7.801707 1.535663 5.528080 7.662041 6.764172 3.065081 2.118155 8.008620 3.720128 0.966963 0.000000 3.588264 2.785013 3.696029 3.633851 4.919805 5.536274 2.966862 0.975512 7.827372 3.645264 2.450288 2.830857 6.037798 6.573779 1.362341 5.429585 7.606656 8.464549 0.000000 4.046823 3.344104 4.313314 3.765392 5.381800 6.173768 3.215372 1.553975 8.691189 4.453370 2.972432 3.420594 6.754767 7.339675 1.932117 6.205094 8.414816 9.244567 0.968000 0.000000 3.706973 2.856975 3.833827 4.998303 3.806376 2.929967 5.971330 3.881020 4.257704 0.972012 5.057723 4.567821 2.579627 3.097641 4.748172 1.569838 4.275850 5.042152 4.531463 5.373986 0.000000 4.395823 3.369417 4.703190 5.611226 4.429121 3.536561 6.708398 4.254537 4.890875 1.542969 5.795111 5.380781 3.101758 3.724336 5.352666 2.131005 4.958078 5.639851 4.916114 5.699810 0.966642 0.000000 2.013524 3.185043 2.675192 2.584286 0.965451 2.095906 5.505757 4.829211 5.153462 4.247406 5.170011 4.240717 3.085366 3.397342 5.282742 3.651784 4.323292 4.691509 5.599645 6.007882 4.662168 5.325813 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.487,-.9491,-.5084;-.7607,.3614,-1.0241;-.4418,-.8341,.9337;-1.5526,-1.8011,-.8331;.7757,-1.3833,-1.042;1.9792,-.449,-.8213;-3.3559,-.5527,2.11;-2.4577,1.0931,-.7134;4.3049,.5858,1.8943;.3625,1.9049,-.6302;-2.6976,.1317,1.904;-1.8483,-.3239,1.6697;2.702,.2678,-.7071;3.2304,.0769,.1399;-3.0009,.671,1.0032;2.1972,1.1449,-.5933;4.0558,-.2305,1.4394;4.8925,-.6645,1.2236;-3.2102,1.3603,-.1531;-4.007,1.0451,-.6032;1.2035,2.3491,-.4295;1.3173,3.0118,-1.1239;.9841,-2.2935,-.7965; 1.1204767 0.4779860 0.4474539 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= 298 RedAO= T EigKep= 2.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015961321114 -784.015961321 1 7.814006585576e+02 -3.199220087780e+03 9.571650211016e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT736.100S Wed Jun 28 19:34:47 2023 -24.66031 -24.65742 -24.64644 -19.20713 -19.18214 -19.16703 -19.15299 -19.14849 -19.13200 -6.86593 -1.20926 -1.16859 -1.16161 -1.10699 -1.08694 -1.05360 -1.03961 -1.03422 -1.01836 -0.60712 -0.59509 -0.58714 -0.58467 -0.57640 -0.56493 -0.55267 -0.55209 -0.53564 -0.50958 -0.50652 -0.45289 -0.44964 -0.43807 -0.43010 -0.42641 -0.41857 -0.41800 -0.40482 -0.40131 -0.39389 -0.38080 -0.37211 -0.36245 -0.35225 -0.34499 -0.33343 -0.00994 0.01065 0.02088 0.02764 0.04892 0.07060 0.07852 0.09081 0.10570 0.11109 0.11911 0.12510 0.12917 0.13867 0.14378 0.14498 0.15447 0.16392 0.16747 0.17129 0.17591 0.18026 0.18716 0.19765 0.20415 0.21003 0.21522 0.22220 0.23194 0.23479 0.24083 0.24574 0.25389 0.25739 0.26164 0.26968 0.27328 0.28118 0.28679 0.29205 0.31099 0.31576 0.32046 0.33300 0.33971 0.34533 0.35256 0.37108 0.38415 0.39078 0.40791 0.42663 0.45288 0.46524 0.47545 0.48186 0.48864 0.49249 0.49770 0.50746 0.51205 0.51387 0.52710 0.53190 0.54609 0.54834 0.56754 0.60091 0.61268 0.63279 0.64337 0.65875 0.66991 0.74525 0.87832 0.91652 0.92954 0.93328 0.94194 0.94913 0.96533 0.97746 0.99200 1.00137 1.01266 1.01691 1.03020 1.03699 1.05402 1.06509 1.07620 1.09749 1.10279 1.14545 1.15595 1.19417 1.19810 1.23178 1.24540 1.26492 1.29021 1.30521 1.31546 1.32438 1.33368 1.35155 1.36101 1.36202 1.37414 1.39544 1.41432 1.42093 1.42972 1.43256 1.44438 1.45402 1.45857 1.47107 1.48492 1.49318 1.53328 1.56629 1.57874 1.58600 1.59944 1.60834 1.63664 1.65049 1.69116 1.71864 1.75364 1.75675 1.77979 1.81807 1.83887 1.87819 1.91564 1.91924 1.96300 1.97765 1.98550 2.00628 2.03797 2.05980 2.06649 2.09453 2.15570 2.16608 2.17865 2.20008 2.24105 2.26450 2.28190 2.36850 2.37410 2.39482 2.49518 2.55576 2.56388 2.59970 2.60131 2.63615 2.64362 2.66985 2.67742 2.71052 2.75514 2.78346 2.80783 2.81968 3.09389 3.09972 3.10723 3.11593 3.13270 3.16236 3.19538 3.19927 3.21042 3.24341 3.25932 3.26642 3.28630 3.29275 3.31654 3.32851 3.47025 3.49228 3.51276 3.63695 3.66599 3.70052 3.76004 3.76887 3.79705 3.79984 3.81589 3.82823 3.83217 3.84594 3.84784 3.86573 3.87013 3.87464 3.88838 3.90877 3.91673 3.95177 3.96945 4.08130 4.20112 4.22186 4.35063 4.64079 4.64988 4.94360 4.95786 4.96545 5.02507 5.10306 5.10826 5.27845 5.32076 5.36248 5.37250 5.53657 5.58118 5.58388 5.60220 5.61333 5.71041 5.74120 5.78159 6.29234 6.32113 6.37520 6.41818 6.43519 6.51106 6.58484 6.60288 6.61457 14.52852 49.82157 49.83546 49.86535 49.86798 49.89149 49.94240 66.82049 66.84010 66.84053 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 B F F F O H H H H H O H O H H H O H O H O H H 0.969695 -0.486956 -0.455052 -0.414094 -0.777933 0.533028 0.373813 0.352170 0.338807 0.351260 -0.501642 0.381431 -0.717833 0.550887 0.568181 0.502953 -0.650586 0.342481 -0.617428 0.346068 -0.664641 0.340672 0.334720 1.00000 1.1438 2.6753 3.1117 4.2601 21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238 49.3673 -23.3260 -26.0412 1.0500 -0.7416 -9.9238 54.3565 8.8162 19.4111 33.9205 3.6712 81.1726 -11.8243 11.1959 -16.7031 21.5293 -231.0785 -494.4095 -423.9758 -15.6477 219.0954 22.1887 -66.5374 -7.8114 -28.6292 -380.3796 -230.4058 -147.1650 -38.3758 -30.2958 51.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0159613 RMSD=1.068e-09 Dipole=-0.063715,1.0522436,1.3030193 Quadrupole=20.5930924,0.2168862,-20.8099787,-23.0078866,3.1919423,-9.9287272 PG=C01 [X(B1F3H13O6)] 0 0.3419860605 -0.5330456576 -1.0914015131 0 -0.0918599949 -1.3361387358 0.0154608231 0 0.9984567281 0.6313636131 -0.5361844857 0 1.2972133185 -1.2473030863 -1.829213216 0 -0.8177992628 -0.1679643694 -1.8588867206 0 -1.9618757861 0.5263326201 -1.097899861 0 3.8645984629 -0.12733481 0.5427403187 0 1.2171863028 -2.1798420671 1.0576300173 0 -2.7852114564 3.845201397 0.3722346168 0 -1.2671891371 -0.6565884777 1.4140122803 0 3.0217821293 -0.0410126662 1.0184366978 0 2.3538336956 0.3337574937 0.3882281481 0 -2.7051428164 0.9009256832 -0.5007201707 0 -2.6477454167 1.9156286593 -0.4932378234 0 2.6500208442 -1.0331981133 1.2861120184 0 -2.5037860077 0.5497964592 0.4337749974 0 -2.5670774724 3.4834352097 -0.4976794439 0 -3.2220374886 3.8620968144 -1.0998926882 0 2.0280775741 -2.2041055158 1.5993781724 0 2.5406507018 -2.9622156196 1.2838429195 0 -1.9802329623 -0.0969291092 1.7649507016 0 -2.6225418094 -0.7083870012 2.1495994217 0 -0.5881458705 0.3095745074 -2.6659250163 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.342,-.533,-1.0914;-.0919,-1.3361,.0155;.9985,.6314,-.5362;1.2972,-1.2473,-1.8292;-.8178,-.168,-1.8589;-1.9619,.5263,-1.0979;3.8646,-.1273,.5427;1.2172,-2.1798,1.0576;-2.7852,3.8452,.3722;-1.2672,-.6566,1.414;3.0218,-.041,1.0184;2.3538,.3338,.3882;-2.7051,.9009,-.5007;-2.6477,1.9156,-.4932;2.65,-1.0332,1.2861;-2.5038,.5498,.4338;-2.5671,3.4834,-.4977;-3.222,3.8621,-1.0999;2.0281,-2.2041,1.5994;2.5407,-2.9622,1.2838;-1.9802,-.0969,1.765;-2.6225,-.7084,2.1496;-.5881,.3096,-2.6659; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 676.6477236073 23 23 23 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) -0.0210162222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434686 0.000000 1.447435 2.316067 0.000000 1.402494 2.310896 2.300123 0.000000 1.437853 2.324822 2.384796 2.374685 0.000000 2.535765 2.864495 3.014983 3.781834 1.539500 0.000000 3.904333 4.170467 3.155071 3.670417 5.262539 6.088250 0.000000 2.845391 1.873914 3.238976 3.034781 4.085938 4.698524 3.389202 0.000000 5.575898 5.850446 5.046793 6.888118 4.995409 3.722105 7.747909 7.265680 0.000000 2.980236 1.949137 3.255033 4.176555 3.339547 2.862096 5.232062 2.935887 4.863723 0.000000 3.445986 3.518249 2.638709 3.540958 4.799739 5.444043 0.971637 2.798695 7.017222 4.350941 0.000000 2.643517 2.984782 1.667380 2.921172 3.919248 4.568480 1.587101 2.838705 6.224169 3.891635 0.991852 0.000000 3.419089 3.478527 3.713566 4.732720 2.559142 1.024397 6.731094 5.225347 3.072006 2.856530 5.999396 5.167703 0.000000 3.910537 4.167171 3.866002 5.229882 3.091126 1.663183 6.903446 5.840871 2.119243 3.487096 6.185236 5.319313 1.016353 0.000000 3.351082 3.037143 2.969713 3.403113 4.760822 5.420815 1.687717 1.849327 7.360415 3.937350 1.092835 1.662074 5.967527 6.318860 0.000000 3.405456 3.090166 3.634994 4.774754 2.934967 1.624883 6.405209 4.656797 3.307972 1.986303 5.587735 4.862635 1.018390 1.656978 5.458395 0.000000 4.994725 5.442270 4.566052 6.251849 4.271484 3.077497 7.448932 6.986584 0.967061 4.741737 6.779063 5.909371 2.586199 1.569887 7.127412 3.078612 0.000000 5.658588 6.169577 5.344902 6.860139 4.753717 3.565857 8.296639 7.801707 1.535663 5.528080 7.662041 6.764172 3.065081 2.118155 8.008620 3.720128 0.966963 0.000000 3.588264 2.785013 3.696029 3.633851 4.919805 5.536274 2.966862 0.975512 7.827372 3.645264 2.450288 2.830857 6.037798 6.573779 1.362341 5.429585 7.606656 8.464549 0.000000 4.046823 3.344104 4.313314 3.765392 5.381800 6.173768 3.215372 1.553975 8.691189 4.453370 2.972432 3.420594 6.754767 7.339675 1.932117 6.205094 8.414816 9.244567 0.968000 0.000000 3.706973 2.856975 3.833827 4.998303 3.806376 2.929967 5.971330 3.881020 4.257704 0.972012 5.057723 4.567821 2.579627 3.097641 4.748172 1.569838 4.275850 5.042152 4.531463 5.373986 0.000000 4.395823 3.369417 4.703190 5.611226 4.429121 3.536561 6.708398 4.254537 4.890875 1.542969 5.795111 5.380781 3.101758 3.724336 5.352666 2.131005 4.958078 5.639851 4.916114 5.699810 0.966642 0.000000 2.013524 3.185043 2.675192 2.584286 0.965451 2.095906 5.505757 4.829211 5.153462 4.247406 5.170011 4.240717 3.085366 3.397342 5.282742 3.651784 4.323292 4.691509 5.599645 6.007882 4.662168 5.325813 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.487,-.9491,-.5084;-.7607,.3614,-1.0241;-.4418,-.8341,.9337;-1.5526,-1.8011,-.8331;.7757,-1.3833,-1.042;1.9792,-.449,-.8213;-3.3559,-.5527,2.11;-2.4577,1.0931,-.7134;4.3049,.5858,1.8943;.3625,1.9049,-.6302;-2.6976,.1317,1.904;-1.8483,-.3239,1.6697;2.702,.2678,-.7071;3.2304,.0769,.1399;-3.0009,.671,1.0032;2.1972,1.1449,-.5933;4.0558,-.2305,1.4394;4.8925,-.6645,1.2236;-3.2102,1.3603,-.1531;-4.007,1.0451,-.6032;1.2035,2.3491,-.4295;1.3173,3.0118,-1.1239;.9841,-2.2935,-.7965; 1.1204767 0.4779860 0.4474539 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= 507 RedAO= T EigKep= 5.79D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 556 553 553 553 556 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020928088694 -784.054158642853 -0.033230554160 -784.054306716790 -0.000148073937 -784.054456100137 -0.000149383347 -784.054463414811 -0.000007314674 -784.054464197146 -0.000000782335 -784.054464215146 -0.000000018000 -784.054464222142 -0.000000006996 -784.054464222169 -0.000000000027 -784.054464222 9 7.812891421997e+02 -3.199396308423e+03 9.574142552014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT907.100S Wed Jun 28 19:36:41 2023 -24.65847 -24.65559 -24.64441 -19.20647 -19.18160 -19.16675 -19.15265 -19.14829 -19.13027 -6.85591 -1.20560 -1.16583 -1.15847 -1.10573 -1.08591 -1.05240 -1.03854 -1.03305 -1.01580 -0.60539 -0.59338 -0.58588 -0.58241 -0.57519 -0.56340 -0.55136 -0.55085 -0.53261 -0.50663 -0.50359 -0.45221 -0.44915 -0.43762 -0.42892 -0.42581 -0.41844 -0.41717 -0.40444 -0.40053 -0.39363 -0.38000 -0.37106 -0.36260 -0.35248 -0.34521 -0.33289 -0.01079 0.01019 0.02001 0.02681 0.04742 0.06876 0.07670 0.08832 0.10354 0.10821 0.11613 0.12210 0.12631 0.13459 0.14097 0.14144 0.15199 0.16216 0.16438 0.16725 0.17328 0.17590 0.18231 0.19463 0.20075 0.20636 0.20888 0.21719 0.22489 0.22914 0.23513 0.23901 0.24487 0.25019 0.25522 0.26108 0.26513 0.27549 0.28083 0.28548 0.29835 0.30072 0.30964 0.31886 0.32396 0.33939 0.34407 0.35667 0.36082 0.36917 0.38990 0.39854 0.41609 0.42548 0.43090 0.43870 0.45727 0.46689 0.47434 0.47854 0.48746 0.49301 0.49556 0.50115 0.51166 0.52092 0.52630 0.53475 0.53967 0.55937 0.57235 0.58521 0.59573 0.60956 0.62211 0.62622 0.63419 0.64519 0.65571 0.66429 0.67354 0.69306 0.70411 0.70548 0.72351 0.74361 0.76834 0.78354 0.79376 0.79964 0.80206 0.80809 0.82022 0.83070 0.83385 0.84326 0.86759 0.87587 0.89284 0.90071 0.91283 0.92078 0.92591 0.93500 0.94672 0.97629 0.98126 0.98990 0.99356 1.00071 1.01105 1.01735 1.02483 1.03278 1.04342 1.04683 1.05963 1.08151 1.08799 1.09872 1.10846 1.11336 1.12739 1.13329 1.13664 1.15771 1.16610 1.17297 1.17385 1.18707 1.20055 1.20724 1.22238 1.22959 1.24710 1.25257 1.26200 1.26572 1.28218 1.30331 1.31356 1.31543 1.31999 1.33998 1.34450 1.34680 1.36090 1.37282 1.37622 1.38633 1.40589 1.40914 1.42300 1.42949 1.43739 1.45340 1.46418 1.47219 1.48331 1.49636 1.51725 1.52257 1.52653 1.55264 1.55600 1.55796 1.58592 1.59046 1.61198 1.62198 1.63774 1.64144 1.65219 1.65374 1.67596 1.68561 1.69883 1.70954 1.73383 1.74774 1.76537 1.80587 1.81422 1.82980 1.84460 1.86052 1.88600 1.92124 1.96658 1.97662 1.99591 2.00970 2.04731 2.07477 2.15690 2.18632 2.20462 2.22808 2.25348 2.26724 2.29341 2.29665 2.39507 2.45883 2.51277 2.52619 2.56496 2.65495 2.67136 2.68221 2.71095 2.73820 2.74978 2.76390 2.77526 2.78269 2.79523 2.81219 2.85439 2.87495 2.91607 2.95082 2.97560 3.01344 3.01618 3.11720 3.12873 3.13983 3.15167 3.18676 3.18903 3.20336 3.21859 3.28067 3.29025 3.30142 3.30459 3.31635 3.32374 3.35352 3.37419 3.38551 3.39561 3.40797 3.43357 3.43570 3.46263 3.46877 3.47680 3.48345 3.48818 3.51318 3.55358 3.56892 3.60406 3.66153 3.69236 3.71739 3.73177 3.75082 3.89678 3.91671 3.94129 3.96989 3.99028 4.00876 4.01378 4.03105 4.03748 4.08597 4.09263 4.10825 4.11735 4.13685 4.19273 4.21987 4.24088 4.28606 4.30262 4.30895 4.33012 4.38485 4.40851 4.45465 4.54935 4.59287 4.60001 4.63808 4.65700 4.66017 4.67071 4.68422 4.69603 4.73374 4.74108 4.74534 4.74793 4.78056 4.80613 4.81227 4.84803 4.85813 4.86901 4.88430 4.89101 4.91364 4.92885 4.95435 4.97004 4.99310 5.00437 5.01904 5.04902 5.05741 5.07828 5.08487 5.09543 5.12296 5.13132 5.14695 5.15215 5.15852 5.17578 5.19914 5.21566 5.25143 5.26833 5.27317 5.28291 5.28793 5.30061 5.31937 5.35133 5.35917 5.39283 5.40519 5.40772 5.43573 5.44148 5.46491 5.47953 5.52835 5.54160 5.56251 5.57802 5.58400 5.59806 5.60945 5.62299 5.63822 5.66533 5.68752 5.70758 5.71768 5.73753 5.73857 5.76956 5.83078 5.85454 5.87889 5.91196 5.96152 6.16135 6.40162 6.43909 6.47105 6.51353 6.56648 6.59457 6.64513 6.64851 6.65524 6.66341 6.67014 6.69040 6.70652 6.72007 6.75349 6.77098 6.77700 6.79246 6.85405 6.86655 6.88667 6.93663 6.94524 6.96062 6.97195 6.99026 6.99583 7.00993 7.02823 7.06502 7.07263 7.09812 7.13087 7.15587 7.20366 7.30190 7.35752 7.37831 7.43784 7.45848 7.65127 8.03195 8.06900 14.33941 14.35733 14.36357 14.36970 14.37994 14.38675 14.38694 14.39035 14.40753 14.41628 14.42148 14.42825 14.43854 14.45485 14.45858 14.47946 14.49555 14.54612 14.64233 14.64478 14.66213 14.67333 14.79757 14.86281 14.88559 14.94732 14.97547 15.02322 15.04930 15.05585 16.02728 19.33661 19.34150 19.34630 19.37111 19.38892 19.40243 19.41928 19.43099 19.45971 19.50520 19.54055 19.55207 19.56746 19.63821 19.63825 49.92843 49.95539 49.98793 50.02890 50.03554 50.16824 66.97516 67.05134 67.06437 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 B F F F O H H H H H O H O H H H O H O H O H H 1.292887 -0.502992 -0.506583 -0.461660 -1.031243 0.658073 0.315133 0.391071 0.308968 0.408355 -0.559553 0.432406 -0.886119 0.641281 0.716778 0.611241 -0.639489 0.313177 -0.674071 0.301679 -0.734482 0.303861 0.301281 1.00000 1.1533 2.8107 3.2332 4.4366 20.9228 -50.9130 -53.4897 0.6251 -1.0521 -9.6338 48.7495 -23.0864 -25.6631 0.6251 -1.0521 -9.6338 51.6241 9.8034 19.9156 33.2894 4.6653 80.4815 -11.9941 11.1521 -15.8541 20.7443 -250.0457 -491.8467 -420.7649 -21.2378 209.7166 21.2261 -64.8303 -10.5493 -27.4444 -375.8001 -229.2767 -146.7802 -37.6171 -29.9342 50.0217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0544642 RMSD=6.565e-09 Dipole=-0.0586947,1.0832847,1.3674177 Quadrupole=20.3489915,0.0476964,-20.3966879,-22.6523652,3.5124914,-9.8867288 PG=C01 [X(B1F3H13O6)] 0 0.3419860605 -0.5330456576 -1.0914015131 0 -0.0918599949 -1.3361387358 0.0154608231 0 0.9984567281 0.6313636131 -0.5361844857 0 1.2972133185 -1.2473030863 -1.829213216 0 -0.8177992628 -0.1679643694 -1.8588867206 0 -1.9618757861 0.5263326201 -1.097899861 0 3.8645984629 -0.12733481 0.5427403187 0 1.2171863028 -2.1798420671 1.0576300173 0 -2.7852114564 3.845201397 0.3722346168 0 -1.2671891371 -0.6565884777 1.4140122803 0 3.0217821293 -0.0410126662 1.0184366978 0 2.3538336956 0.3337574937 0.3882281481 0 -2.7051428164 0.9009256832 -0.5007201707 0 -2.6477454167 1.9156286593 -0.4932378234 0 2.6500208442 -1.0331981133 1.2861120184 0 -2.5037860077 0.5497964592 0.4337749974 0 -2.5670774724 3.4834352097 -0.4976794439 0 -3.2220374886 3.8620968144 -1.0998926882 0 2.0280775741 -2.2041055158 1.5993781724 0 2.5406507018 -2.9622156196 1.2838429195 0 -1.9802329623 -0.0969291092 1.7649507016 0 -2.6225418094 -0.7083870012 2.1495994217 0 -0.5881458705 0.3095745074 -2.6659250163