Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF27 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4647;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0844,-.7178;-1.7201,1.7375,-.9766;2.1809,-.1258,.645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187269/Gau-18689.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187269/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/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 acidity/ CONF27 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 2 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 15 15 13 17 8 10 11 13 10 17 17 14 16 0.96 1.5131 1.5139 1.5247 0.9764 1.8247 1.0216 1.0227 1.0203 0.9797 1.9308 0.9777 1.8186 0.9709 1.8565 0.962 0.9614 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 8 10 2 7 5 5 8 2 2 4 6 6 11 1 1 1 1 1 1 7 7 7 9 11 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 17 8 14 14 4 16 16 11 12 12 114.3591 113.9759 115.3857 99.2833 106.9381 105.3023 96.4283 102.5497 85.6358 104.2338 164.7044 90.6601 104.6528 100.0439 94.9546 97.9478 104.1483 90.2721 103.9206 94.5864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 1 1 1 7 7 9 1 1 1 7 7 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 13 9 15 15 13 17 13 9 6 10 7 2 2 1 6 10 7 2 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5472 173.0047 174.5799 175.2386 174.9168 177.359 181.6609 177.3109 175.4465 169.5742 184.2489 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 10 10 11 11 10 10 8 10 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 7 7 11 11 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 11 11 17 17 8 14 8 14 8 14 2 16 2 16 2 16 11 12 11 12 11 12 2 2 5 14 5 14 4 16 17 17 6 12 149.9783 50.5461 -87.3357 173.2321 22.2592 -77.173 -164.7874 96.7387 73.3542 -25.1197 -34.9007 -133.3746 -145.2295 120.8608 85.3344 -8.5753 -18.4187 -112.3284 -31.2701 70.7001 62.9354 167.2553 -23.103 81.2169 -27.8832 77.0037 50.5606 -45.066 -33.3685 70.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 293.5274202766 17 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= 198 RedAO= T EigKep= 2.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 37 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00070 0.00228 0.00407 0.00507 0.00746 0.00801 0.00865 0.01196 0.01514 0.01543 0.02027 0.02137 0.02586 0.02925 0.03297 0.03817 0.04463 0.04887 0.04953 0.05499 0.05996 0.06163 0.06642 0.06974 0.07701 0.08312 0.08641 0.09571 0.10061 0.10812 0.10977 0.12549 0.17165 0.38495 0.41040 0.43137 0.48234 0.49564 0.50567 0.51320 0.54632 0.55085 0.55330 0.55420 -1.05379439e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.82028 2.97839 3.01094 2.98992 1.85310 3.45507 1.92267 1.91697 1.92072 1.85426 3.51788 1.85475 3.48205 1.84922 3.47342 1.82237 1.82237 1.82235 1.98329 2.03169 2.01504 1.75909 1.87729 1.76791 1.70137 1.79390 1.65112 1.81964 2.92210 1.59713 1.84137 1.89667 1.72740 1.86827 1.83769 1.59123 1.83911 1.90374 3.10611 3.04940 3.00690 3.07134 3.00918 3.06073 3.13985 3.11633 3.06188 3.03428 2.95376 3.14970 2.67586 0.77859 -1.44789 2.93802 0.46428 -1.43300 -3.04426 1.32216 1.04035 -0.87642 -0.79059 -2.70736 -2.70053 1.68031 1.32080 -0.58154 -0.49803 -2.40037 -0.77605 1.02705 1.24214 3.08191 -0.41648 1.42329 -0.14522 1.75687 0.47722 -1.24638 0.00798 1.87052 0.00001 0.00001 -0.00006 -0.00003 0.00004 -0.00007 -0.00010 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00006 0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00011 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00004 -0.00009 0.00002 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00004 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00010 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00009 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00011 0.00011 0.00011 0.00012 0.00004 0.00013 -0.00004 0.00004 0.00005 0.00013 0.00008 0.00009 -0.00000 -0.00001 -0.00002 -0.00002 -0.00013 -0.00014 0.00016 0.00013 -0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00010 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00009 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00011 0.00011 0.00011 0.00012 0.00004 0.00013 -0.00004 0.00004 0.00005 0.00013 0.00008 0.00009 -0.00000 -0.00001 -0.00002 -0.00002 -0.00013 -0.00014 0.00016 0.00013 -0.00016 -0.00016 1.82028 2.97843 3.01091 2.98989 1.85310 3.45511 1.92266 1.91698 1.92072 1.85426 3.51791 1.85475 3.48205 1.84922 3.47343 1.82237 1.82237 1.82235 1.98329 2.03166 2.01510 1.75899 1.87732 1.76793 1.70141 1.79390 1.65113 1.81963 2.92209 1.59713 1.84137 1.89666 1.72745 1.86825 1.83768 1.59124 1.83911 1.90366 3.10608 3.04938 3.00691 3.07134 3.00916 3.06071 3.13983 3.11634 3.06190 3.03426 2.95375 3.14970 2.67590 0.77864 -1.44794 2.93799 0.46425 -1.43302 -3.04425 1.32217 1.04045 -0.87631 -0.79047 -2.70723 -2.70049 1.68044 1.32076 -0.58150 -0.49798 -2.40024 -0.77597 1.02715 1.24214 3.08190 -0.41650 1.42326 -0.14536 1.75673 0.47738 -1.24625 0.00782 1.87036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000031 0.000346 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.648586e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 15 15 13 17 8 10 11 13 10 17 17 14 16 0.9633 1.5761 1.5933 1.5822 0.9806 1.8283 1.0174 1.0144 1.0164 0.9812 1.8616 0.9815 1.8426 0.9786 1.8381 0.9644 0.9644 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 3 3 4 4 5 8 8 10 2 7 5 5 8 2 2 4 6 6 11 1 1 1 1 1 1 7 7 7 9 11 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 17 8 14 14 4 16 16 11 12 12 113.6339 116.4071 115.4533 100.7886 107.5609 101.2938 97.4816 102.7827 94.6022 104.2574 167.4243 91.5086 105.5029 108.6712 98.9728 107.0438 105.2919 91.1706 105.3731 109.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 9 1 1 1 7 7 9 1 1 1 7 2 4 5 6 8 10 2 4 5 6 8 15 15 13 17 13 9 15 15 13 17 13 6 10 7 2 2 1 6 10 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9672 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7179 172.2827 175.9747 172.4134 175.3667 179.9003 178.5525 175.4327 173.8512 169.2379 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 10 10 11 11 10 10 8 10 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 7 7 11 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 11 11 17 8 14 8 14 8 14 2 16 2 16 2 16 11 12 11 12 11 12 2 2 5 14 5 14 4 16 17 17 6 153.3157 44.6099 -82.9579 168.3363 26.6012 -82.1046 -174.423 75.7543 59.6075 -50.2153 -45.2973 -155.12 -154.7291 96.2748 75.6765 -33.3197 -28.5351 -137.5313 -44.4646 58.8459 71.1694 176.5804 -23.8627 81.5482 -8.3207 100.661 27.3428 -71.4123 0.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0152185348 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4646;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0843,-.7178;-1.7201,1.7376,-.9766;2.1809,-.1258,.645; 0.000000 3.153331 0.000000 0.959995 4.014880 0.000000 1.513092 2.166807 2.099825 0.000000 1.513885 3.419335 2.096320 2.306584 0.000000 1.524668 3.158175 2.121599 2.440957 2.415526 0.000000 3.515228 3.241844 4.384061 3.916891 2.913170 2.921059 0.000000 3.024634 3.247842 3.855461 3.495926 2.096684 2.855394 0.979706 0.000000 3.795035 0.976449 4.711229 3.052015 3.899024 3.483498 2.897543 3.159459 0.000000 3.497684 1.537018 4.453254 3.123879 3.360715 3.077487 1.930820 2.260855 0.970950 0.000000 3.051472 3.188632 3.873737 3.624402 2.846287 2.122642 0.977666 1.527056 2.951522 2.096809 0.000000 2.904933 2.944463 3.558892 3.203172 3.699523 1.561655 3.015976 3.402066 2.946087 2.706638 2.158196 0.000000 2.531445 3.838600 3.087361 3.127626 1.022741 3.237270 2.785707 1.818579 4.169269 3.517713 3.035463 4.371465 0.000000 2.957262 4.686929 3.333332 3.869827 1.570887 3.521799 3.102652 2.200296 4.960637 4.224552 3.290771 4.752364 0.961376 0.000000 2.530583 1.824657 3.087476 1.021612 3.115131 3.285697 4.369684 4.019831 2.800300 3.156029 4.195709 3.702461 3.771220 4.618065 0.000000 2.904882 2.177364 3.456311 1.565332 3.046208 3.860024 4.468008 3.977578 3.075633 3.350126 4.488393 4.409128 3.494383 4.400936 0.962279 0.000000 2.540357 3.463204 3.110631 3.288136 3.241158 1.020275 2.811406 3.073671 3.532197 3.080045 1.856517 0.962043 3.911807 4.127441 3.999062 4.617272 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.1871,-1.3813,.8869;1.5812,1.0772,-.5116;.2418,-2.1765,1.422;1.5085,-.9284,.3054;-.5973,-1.5558,-.3961;-.433,-.171,1.5762;-1.6525,1.1386,-.7325;-1.5065,.2201,-1.0406;1.1375,1.9205,-.7246;.1983,1.6848,-.7962;-1.5192,1.0625,.233;-.1355,1.3343,1.8668;-1.1198,-1.5413,-1.2752;-1.9717,-1.9304,-1.0582;2.3382,-.543,-.1493;2.3083,-.906,-1.04;-.8499,.6926,1.9247; 1.6407157 1.5261697 1.3172051 -19.10425 -19.10005 -19.09995 -19.09955 -19.09935 -19.06036 -1.00514 -0.99298 -0.98672 -0.98561 -0.97754 -0.91813 -0.51667 -0.51361 -0.50970 -0.50935 -0.50648 -0.42190 -0.40028 -0.39693 -0.39188 -0.38660 -0.35759 -0.31054 -0.30643 -0.30461 -0.30315 -0.30176 -0.27120 -0.27067 0.01800 0.06274 0.06535 0.07432 0.10526 0.11150 0.12210 0.12285 0.13208 0.15572 0.16212 0.17198 0.17265 0.17503 0.18382 0.19241 0.20948 0.21659 0.23163 0.23318 0.24416 0.25391 0.26878 0.27049 0.27457 0.28567 0.29207 0.31419 0.34148 0.34648 0.38527 0.41725 0.43504 0.46060 0.48480 0.53213 0.53388 0.53746 0.54893 0.55646 0.59838 0.61790 0.63287 0.63576 0.66196 0.67311 0.90578 0.94640 0.95168 0.97134 1.00831 1.01593 1.02447 1.02859 1.04379 1.05063 1.06597 1.07937 1.10215 1.10434 1.11591 1.13595 1.14193 1.16457 1.25136 1.27127 1.27670 1.29325 1.30553 1.32188 1.33505 1.36289 1.37600 1.41095 1.43910 1.44463 1.46704 1.48976 1.49684 1.52211 1.55705 1.57620 1.60075 1.62445 1.64604 1.64726 1.70145 1.72823 1.74350 1.75502 1.77610 1.81335 2.02290 2.04177 2.05169 2.08008 2.10444 2.14273 2.30537 2.33327 2.36972 2.39524 2.48348 2.58248 2.63253 2.63574 2.65143 2.68051 2.71680 2.74752 2.75150 2.78301 2.79922 2.89223 3.02013 3.05335 3.10557 3.11719 3.12858 3.13979 3.14985 3.16305 3.16354 3.17033 3.18816 3.21779 3.29224 3.30785 3.31805 3.33347 3.37109 3.38701 3.40146 3.66601 3.72451 3.75265 3.77562 3.83049 3.90911 3.93499 3.94419 3.95617 3.96562 3.98591 4.97700 5.02630 5.03985 5.06049 5.07947 5.09955 5.11244 5.33274 5.37877 5.39498 5.42209 5.48619 5.57839 5.73000 5.73884 5.75345 5.78566 5.81349 49.90210 49.91339 49.91985 49.93606 49.94955 50.02927 1-A. -1.1969 -5.1233 0.7646 5.3165 -58.8604 -53.1362 -54.4466 2.4169 0.1244 2.5658 -3.3794 2.3448 1.0345 2.4169 0.1244 2.5658 -27.3531 -35.9832 -7.6576 -11.9212 -26.0832 -8.5535 19.1165 -6.9332 23.5398 7.4153 -628.7269 -512.3657 -415.3408 49.9757 -14.2255 -15.9983 7.8249 19.1972 -17.3985 -183.7778 -156.5768 -146.7264 29.0739 6.7001 -1.2676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.264,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6663;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; 0.000000 3.316705 0.000000 0.963253 4.169743 0.000000 1.576097 2.226719 2.151555 0.000000 1.593322 3.494226 2.198112 2.441903 0.000000 1.582196 3.462482 2.177431 2.547983 2.455489 0.000000 3.561478 3.178784 4.460744 3.893740 2.934127 2.928845 0.000000 3.102717 3.227044 3.962018 3.549114 2.126670 2.879560 0.981230 0.000000 3.985039 0.980617 4.899988 3.122115 3.949671 3.847959 2.838034 3.107767 0.000000 3.650031 1.546564 4.608219 3.180132 3.411926 3.336496 1.861583 2.214496 0.978567 0.000000 3.095205 3.233565 3.947137 3.606521 2.872095 2.118450 0.981491 1.533722 3.059011 2.173021 0.000000 3.021978 3.680901 3.581184 3.458974 3.899604 1.575672 3.266610 3.662321 3.843822 3.430432 2.338172 0.000000 2.600261 3.826047 3.191133 3.237595 1.014418 3.257965 2.807194 1.842623 4.105628 3.484461 3.056266 4.584570 0.000000 3.062657 4.742755 3.468893 4.003263 1.575431 3.607216 3.267421 2.337301 4.987393 4.287907 3.454733 4.985480 0.964357 0.000000 2.590710 1.828345 3.130789 1.017435 3.271904 3.382392 4.328035 4.078862 2.808559 3.176153 4.152716 3.995438 3.915943 4.772824 0.000000 3.018590 2.303559 3.470582 1.575650 3.378581 4.078098 4.752140 4.352745 3.231657 3.618842 4.729233 4.866254 3.882784 4.754647 0.964347 0.000000 2.593798 3.845905 3.161123 3.408282 3.244019 1.016399 2.804151 3.057914 4.014012 3.418254 1.838052 0.964357 3.885317 4.165933 4.119689 4.882853 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1525,-1.6672,.3769;1.8482,.9389,-.0766;-.2515,-2.6014,.5899;1.3477,-1.2105,.2195;-.7573,-1.1906,-1.018;-.8546,-.6634,1.3782;-1.2368,1.6362,-.3949;-1.2368,.8813,-1.0218;1.5824,1.8777,-.1745;.6086,1.8442,-.266;-1.3274,1.1946,.4769;-.658,.3633,2.5572;-1.0807,-.7466,-1.8709;-1.9645,-1.0998,-2.0262;2.2848,-.8245,.1297;2.608,-1.1373,-.7233;-1.3174,.0595,1.9225; 1.5822234 1.4320994 1.2659189 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 3.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -4.70895017e-01 -2.01566979e+00 3.00803644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.002393437 0.000366549 -0.002476109 0.000091683 0.002037167 -0.003608060 0.001475939 0.000732747 -0.003095849 -0.000058014 -0.000346636 -0.000208734 0.000118469 -0.000039756 0.000315222 -0.000048555 -0.000110295 0.000064749 -0.001189400 -0.000255829 0.002717001 -0.001592275 -0.000609485 -0.001744970 -0.001290154 0.002281954 0.004449915 0.001112414 -0.004244544 0.000053342 0.002318478 0.000656425 -0.000092304 0.000523176 0.002475048 0.002308049 -0.003266166 -0.000662228 0.000881421 0.000390314 -0.003159437 -0.001530401 -0.000714188 0.002662128 0.001838958 -0.002645257 0.000409784 -0.001065122 0.002380098 -0.002193594 0.001192890 0.004449915 0.001855540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402258406268 -458.402258666048 -0.000000259780 -458.402258666331 -0.000000000283 -458.402258669097 -0.000000002766 -458.402258669184 -0.000000000088 -458.402258669184 0.000000000000 -458.402258669 6 4.568480145448e+02 -1.671412699003e+03 4.682660232151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT7091.500S Tue Jul 18 13:22:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.142272 0.406466 0.303507 0.460245 0.473476 0.458103 -0.762812 0.395313 -0.809997 0.367313 0.352987 0.299599 -0.823863 0.306560 -0.792541 0.294569 -0.786654 -1.00000 -19.10568 -19.10478 -19.10404 -19.10327 -19.09783 -19.05663 -1.00397 -0.99201 -0.98852 -0.98620 -0.97671 -0.91040 -0.51841 -0.51585 -0.51169 -0.50899 -0.50575 -0.41578 -0.40444 -0.39279 -0.38965 -0.38297 -0.36080 -0.31061 -0.30763 -0.30680 -0.30472 -0.30251 -0.26793 -0.26714 0.01752 0.06269 0.06391 0.07168 0.10249 0.11169 0.12132 0.12507 0.13099 0.15148 0.15758 0.16872 0.17041 0.17794 0.18434 0.19175 0.20517 0.21464 0.22796 0.23260 0.24709 0.25532 0.26336 0.26645 0.26915 0.27837 0.28999 0.29447 0.32067 0.33263 0.37614 0.39798 0.40925 0.46141 0.48163 0.51872 0.52534 0.52830 0.54533 0.56542 0.59634 0.61716 0.61903 0.63183 0.65671 0.65951 0.91467 0.95581 0.95849 0.97569 1.00804 1.02185 1.02901 1.03446 1.04783 1.05212 1.06820 1.08292 1.09236 1.09852 1.10550 1.13628 1.14678 1.15238 1.25732 1.26303 1.27237 1.27590 1.29723 1.30419 1.33301 1.36170 1.38192 1.38808 1.40428 1.43919 1.46691 1.48889 1.49864 1.51250 1.53453 1.56031 1.60058 1.60899 1.62364 1.66157 1.69074 1.72586 1.73035 1.76541 1.77456 1.79958 2.02274 2.02906 2.04083 2.07824 2.11444 2.13202 2.29164 2.30273 2.33289 2.38849 2.47668 2.57200 2.58915 2.61106 2.63732 2.68891 2.72046 2.73193 2.74901 2.77516 2.79327 2.85359 3.01772 3.05153 3.09573 3.10138 3.11016 3.12414 3.13610 3.14491 3.15773 3.16346 3.16813 3.18919 3.26574 3.28199 3.30862 3.32408 3.32907 3.35073 3.39136 3.67462 3.72197 3.73400 3.74843 3.78702 3.89597 3.91800 3.92734 3.93945 3.94850 3.96129 4.96150 5.01528 5.02266 5.04890 5.05614 5.10450 5.11233 5.32496 5.38198 5.39278 5.39631 5.47024 5.59046 5.67775 5.69559 5.72476 5.73174 5.78572 49.89385 49.89775 49.90555 49.93024 49.94780 50.01627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.138146 0.397396 0.298867 0.444469 0.445786 0.432855 -0.769439 0.380885 -0.811291 0.385610 0.380766 0.303792 -0.799984 0.312457 -0.786904 0.301118 -0.778236 -1.00000 -7.34350737e-01 -2.21677078e+00 -7.15331570e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8665 -5.6345 -0.1818 5.9384 -57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071 -3.5474 -2.5131 6.0605 -1.5592 1.7270 5.4071 -18.9091 -50.9339 15.9092 -13.9503 -28.3690 -32.5910 7.4311 2.6371 5.0000 0.3818 -605.2600 -518.7128 -374.6786 0.0723 7.1684 -17.2756 8.5845 27.2901 12.0975 -219.7487 -159.7948 -142.3154 38.3828 -4.7521 -1.0819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022587 5.813E-9 6.404E-5 -0.0845669,-0.2141678,0.2987348,2.8041015,4.8612895,1.7208502 C01 [X(H11O6)] 0.7301845 -0.3606974 -2.1897919 0.000125874 -0.000087576 0.000134403 -0.000008107 0.000090254 -0.000081774 -0.000052322 0.000023738 -0.000027283 -0.000108841 0.000127216 -0.000133022 -0.000016380 0.000094532 0.000031521 0.000000178 -0.000005128 -0.000004796 0.000033436 -0.000051298 0.000020330 -0.000013563 0.000057779 0.000012803 -0.000031680 -0.000023367 0.000058558 -0.000001997 0.000020218 -0.000044461 0.000000561 -0.000001420 -0.000012658 -0.000033956 -0.000013335 -0.000004492 0.000086000 -0.000049542 -0.000010041 -0.000031416 -0.000001566 0.000006088 0.000035556 -0.000239950 0.000055907 -0.000005697 0.000017486 0.000013750 0.000022354 0.000041960 -0.000014832 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.2639,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6664;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF27 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.264,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6663;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; Optimization acidity/ CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 15 15 13 17 8 10 11 13 10 17 17 14 16 0.9633 1.5761 1.5933 1.5822 0.9806 1.8283 1.0174 1.0144 1.0164 0.9812 1.8616 0.9815 1.8426 0.9786 1.8381 0.9644 0.9644 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 8 8 10 2 7 5 5 8 2 2 4 6 6 11 1 1 1 1 1 1 7 7 7 9 11 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 17 8 14 14 4 16 16 11 12 12 113.6339 116.4071 115.4533 100.7886 107.5609 101.2938 97.4816 102.7827 94.6022 104.2574 167.4243 91.5086 105.5029 108.6712 98.9728 107.0438 105.2919 91.1706 105.3731 109.0763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 1 1 1 7 7 9 1 1 1 7 7 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 13 9 15 15 13 17 13 9 6 10 7 2 2 1 6 10 7 2 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7179 172.2827 175.9747 172.4134 175.3667 179.9003 178.5525 175.4327 173.8512 169.2379 180.4648 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 10 10 11 11 10 10 8 10 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 7 7 11 11 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 11 11 17 17 8 14 8 14 8 14 2 16 2 16 2 16 11 12 11 12 11 12 2 2 5 14 5 14 4 16 17 17 6 12 153.3157 44.6099 -82.9579 168.3363 26.6012 -82.1046 -174.423 75.7543 59.6075 -50.2153 -45.2973 -155.12 -154.7291 96.2748 75.6765 -33.3197 -28.5351 -137.5313 -44.4646 58.8459 71.1694 176.5804 -23.8627 81.5482 -8.3207 100.661 27.3428 -71.4123 0.457 107.1732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00023 0.00106 0.00191 0.00197 0.00228 0.00272 0.00422 0.00524 0.00559 0.00702 0.00798 0.00920 0.00954 0.01067 0.01123 0.01377 0.01434 0.01525 0.01624 0.01704 0.01753 0.01829 0.02031 0.02422 0.02466 0.02704 0.02785 0.03011 0.05831 0.06571 0.07463 0.07618 0.08998 0.35108 0.35663 0.36225 0.43437 0.44069 0.45392 0.46755 0.52785 0.52819 0.52823 0.52830 Angle between NR and scaled steps= 2.25 degrees. Angle between quadratic step and forces= 76.24 degrees. 1 2 3 4 0.05520797 0.00211047 0.00000142 0.00000000 0.00163061 0.00049199 0.00049199 0.00049199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.82028 2.97839 3.01094 2.98992 1.85310 3.45507 1.92267 1.91697 1.92072 1.85426 3.51788 1.85475 3.48205 1.84922 3.47342 1.82237 1.82237 1.82235 1.98329 2.03169 2.01504 1.75909 1.87729 1.76791 1.70137 1.79390 1.65112 1.81964 2.92210 1.59713 1.84137 1.89667 1.72740 1.86827 1.83769 1.59123 1.83911 1.90374 3.10611 3.04940 3.00690 3.07134 3.00918 3.06073 3.13985 3.11633 3.06188 3.03428 2.95376 3.14970 2.67586 0.77859 -1.44789 2.93802 0.46428 -1.43300 -3.04426 1.32216 1.04035 -0.87642 -0.79059 -2.70736 -2.70053 1.68031 1.32080 -0.58154 -0.49803 -2.40037 -0.77605 1.02705 1.24214 3.08191 -0.41648 1.42329 -0.14522 1.75687 0.47722 -1.24638 0.00798 1.87052 0.00001 0.00001 -0.00006 -0.00003 0.00004 -0.00007 -0.00010 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00006 0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00011 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00004 -0.00009 0.00002 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 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 0.00001 0.00028 0.00051 -0.00237 0.00051 -0.00460 -0.00029 -0.00015 -0.00007 -0.00012 0.00662 -0.00004 0.00086 -0.00020 0.00157 -0.00008 -0.00006 0.00014 -0.00410 -0.00469 0.01150 -0.06659 0.05369 0.00589 -0.00683 0.00049 0.00186 -0.00128 0.00341 -0.00208 0.00004 0.00418 0.00157 -0.01611 -0.00236 -0.00081 0.00031 -0.00577 -0.00546 -0.00179 0.00079 -0.00098 0.00428 -0.00356 -0.00750 0.01348 0.00057 -0.00390 -0.00278 -0.00594 0.01267 0.00882 -0.04633 -0.05018 -0.00413 -0.00798 0.02791 0.04767 0.08584 0.10561 0.08857 0.10833 0.00124 0.00799 -0.05215 -0.04541 0.00546 0.01221 0.06270 0.06273 0.00446 0.00389 0.00315 0.00258 -0.10143 -0.10905 0.01025 0.01679 -0.01303 -0.01372 0.00001 0.00019 0.00031 -0.00251 0.00055 -0.00455 -0.00038 -0.00034 -0.00020 -0.00003 0.00672 0.00015 0.00090 -0.00010 0.00174 -0.00008 -0.00006 0.00014 -0.00563 -0.00558 0.01101 -0.06685 0.05313 0.00715 -0.00714 0.00089 0.00156 -0.00196 0.00337 -0.00253 0.00010 0.00446 0.00040 -0.01581 -0.00234 -0.00127 0.00032 -0.00577 -0.00638 -0.00285 0.00028 -0.00152 0.00386 -0.00431 -0.00763 0.01366 0.00053 -0.00420 -0.00232 -0.00577 0.01248 0.00859 -0.04574 -0.04962 -0.00417 -0.00806 0.02816 0.04802 0.08458 0.10445 0.08955 0.10942 0.00138 0.00837 -0.05287 -0.04588 0.00532 0.01231 0.06245 0.06276 0.00434 0.00371 0.00335 0.00271 -0.10109 -0.10901 0.01022 0.01710 -0.01291 -0.01374 1.82029 2.97858 3.01126 2.98741 1.85365 3.45052 1.92229 1.91663 1.92051 1.85422 3.52461 1.85490 3.48295 1.84913 3.47516 1.82229 1.82231 1.82250 1.97766 2.02611 2.02605 1.69225 1.93042 1.77506 1.69424 1.79478 1.65268 1.81768 2.92547 1.59460 1.84147 1.90113 1.72780 1.85246 1.83534 1.58996 1.83943 1.89798 3.09973 3.04655 3.00718 3.06982 3.01304 3.05641 3.13223 3.12999 3.06241 3.03007 2.95144 3.14394 2.68834 0.78718 -1.49363 2.88840 0.46011 -1.44105 -3.01610 1.37018 1.12493 -0.77197 -0.70103 -2.59794 -2.69915 1.68868 1.26793 -0.62742 -0.49271 -2.38807 -0.71360 1.08982 1.24648 3.08562 -0.41313 1.42600 -0.24631 1.64785 0.48744 -1.22928 -0.00493 1.85679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000031 0.279184 0.055252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124116e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.9039918437 17 17 17 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) -0.0142307326 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.316705 0.000000 0.963253 4.169743 0.000000 1.576097 2.226719 2.151555 0.000000 1.593322 3.494226 2.198112 2.441903 0.000000 1.582196 3.462482 2.177431 2.547983 2.455489 0.000000 3.561478 3.178784 4.460744 3.893740 2.934127 2.928845 0.000000 3.102717 3.227044 3.962018 3.549114 2.126670 2.879560 0.981230 0.000000 3.985039 0.980617 4.899988 3.122115 3.949671 3.847959 2.838034 3.107767 0.000000 3.650031 1.546564 4.608219 3.180132 3.411926 3.336496 1.861583 2.214496 0.978567 0.000000 3.095205 3.233565 3.947137 3.606521 2.872095 2.118450 0.981491 1.533722 3.059011 2.173021 0.000000 3.021978 3.680901 3.581184 3.458974 3.899604 1.575672 3.266610 3.662321 3.843822 3.430432 2.338172 0.000000 2.600261 3.826047 3.191133 3.237595 1.014418 3.257965 2.807194 1.842623 4.105628 3.484461 3.056266 4.584570 0.000000 3.062657 4.742755 3.468893 4.003263 1.575431 3.607216 3.267421 2.337301 4.987393 4.287907 3.454733 4.985480 0.964357 0.000000 2.590710 1.828345 3.130789 1.017435 3.271904 3.382392 4.328035 4.078862 2.808559 3.176153 4.152716 3.995438 3.915943 4.772824 0.000000 3.018590 2.303559 3.470582 1.575650 3.378581 4.078098 4.752140 4.352745 3.231657 3.618842 4.729233 4.866254 3.882784 4.754647 0.964347 0.000000 2.593798 3.845905 3.161123 3.408282 3.244019 1.016399 2.804151 3.057914 4.014012 3.418254 1.838052 0.964357 3.885317 4.165933 4.119689 4.882853 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1525,-1.6672,.3769;1.8482,.9389,-.0766;-.2515,-2.6014,.5899;1.3477,-1.2105,.2195;-.7573,-1.1906,-1.018;-.8546,-.6634,1.3782;-1.2368,1.6362,-.3949;-1.2368,.8813,-1.0218;1.5824,1.8777,-.1745;.6086,1.8442,-.266;-1.3274,1.1946,.4769;-.658,.3633,2.5572;-1.0807,-.7466,-1.8709;-1.9645,-1.0998,-2.0262;2.2848,-.8245,.1297;2.608,-1.1373,-.7233;-1.3174,.0595,1.9225; 1.5822234 1.4320994 1.2659189 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= 198 RedAO= T EigKep= 3.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402258669194 -458.402258669 1 4.568480160578e+02 -1.671412697912e+03 4.682660206117e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.92D+01 1.45D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.01D+00 1.54D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.25D-02 1.59D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.67D-05 8.18D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 7.61D-08 3.89D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.93D-11 9.36D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.80D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.454 -1.411 70.953 0.312 0.833 71.678 65.110 -0.842 65.006 0.513 0.952 65.187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1305.900S Tue Jul 18 13:25:35 2023 -19.10568 -19.10478 -19.10403 -19.10327 -19.09783 -19.05663 -1.00397 -0.99202 -0.98852 -0.98620 -0.97671 -0.91040 -0.51841 -0.51585 -0.51169 -0.50899 -0.50575 -0.41578 -0.40444 -0.39279 -0.38965 -0.38297 -0.36080 -0.31061 -0.30763 -0.30680 -0.30472 -0.30251 -0.26793 -0.26714 0.01752 0.06269 0.06391 0.07168 0.10249 0.11169 0.12132 0.12507 0.13099 0.15148 0.15758 0.16872 0.17041 0.17794 0.18434 0.19175 0.20517 0.21464 0.22796 0.23260 0.24709 0.25532 0.26336 0.26645 0.26915 0.27837 0.28999 0.29447 0.32067 0.33263 0.37614 0.39798 0.40925 0.46141 0.48163 0.51872 0.52534 0.52830 0.54533 0.56542 0.59634 0.61716 0.61903 0.63183 0.65671 0.65951 0.91467 0.95581 0.95849 0.97569 1.00804 1.02185 1.02901 1.03446 1.04783 1.05212 1.06820 1.08292 1.09236 1.09852 1.10550 1.13628 1.14678 1.15238 1.25732 1.26303 1.27237 1.27590 1.29723 1.30419 1.33301 1.36170 1.38192 1.38808 1.40428 1.43919 1.46691 1.48889 1.49864 1.51250 1.53453 1.56031 1.60058 1.60899 1.62364 1.66157 1.69074 1.72586 1.73035 1.76541 1.77456 1.79958 2.02274 2.02906 2.04083 2.07824 2.11444 2.13202 2.29164 2.30273 2.33289 2.38849 2.47668 2.57200 2.58915 2.61106 2.63732 2.68891 2.72046 2.73193 2.74901 2.77516 2.79327 2.85359 3.01772 3.05153 3.09573 3.10138 3.11016 3.12414 3.13610 3.14491 3.15773 3.16346 3.16813 3.18919 3.26574 3.28199 3.30862 3.32408 3.32907 3.35073 3.39136 3.67462 3.72197 3.73400 3.74843 3.78702 3.89597 3.91800 3.92734 3.93945 3.94850 3.96129 4.96150 5.01528 5.02266 5.04890 5.05614 5.10450 5.11233 5.32496 5.38198 5.39278 5.39631 5.47024 5.59046 5.67775 5.69559 5.72476 5.73174 5.78572 49.89385 49.89775 49.90555 49.93024 49.94780 50.01627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.138146 0.397396 0.298868 0.444469 0.445786 0.432855 -0.769439 0.380885 -0.811291 0.385610 0.380766 0.303792 -0.799984 0.312457 -0.786904 0.301118 -0.778236 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.839278 -0.007788 -0.028285 -0.041741 -0.041318 -0.041590 -1.00000 -7.34350931e-01 -2.21677083e+00 -7.15331431e-02 7.14542332e+01 -1.41145963e+00 7.09531895e+01 3.11918054e-01 8.32508678e-01 7.16780144e+01 -16.4502 -0.0009 -0.0004 0.0009 5.7462 10.6039 22.5365 42.9299 52.0250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6480 42.5062 51.9452 61.9725 95.7528 180.6145 185.4299 200.4764 227.2473 230.6046 256.7186 262.1125 276.2831 282.1113 286.7007 379.5829 401.3438 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-0.000001975 0.000020171 -0.000044461 0.000000534 -0.000001436 -0.000012651 -0.000033957 -0.000013341 -0.000004497 0.000086017 -0.000049533 -0.000010050 -0.000031419 -0.000001559 0.000006089 0.000035569 -0.000239967 0.000055908 -0.000005699 0.000017484 0.000013750 0.000022345 0.000041973 -0.000014847 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.2639,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6664;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.264,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6663;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.9039918437 17 17 17 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) -0.0142307326 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.316705 0.000000 0.963253 4.169743 0.000000 1.576097 2.226719 2.151555 0.000000 1.593322 3.494226 2.198112 2.441903 0.000000 1.582196 3.462482 2.177431 2.547983 2.455489 0.000000 3.561478 3.178784 4.460744 3.893740 2.934127 2.928845 0.000000 3.102717 3.227044 3.962018 3.549114 2.126670 2.879560 0.981230 0.000000 3.985039 0.980617 4.899988 3.122115 3.949671 3.847959 2.838034 3.107767 0.000000 3.650031 1.546564 4.608219 3.180132 3.411926 3.336496 1.861583 2.214496 0.978567 0.000000 3.095205 3.233565 3.947137 3.606521 2.872095 2.118450 0.981491 1.533722 3.059011 2.173021 0.000000 3.021978 3.680901 3.581184 3.458974 3.899604 1.575672 3.266610 3.662321 3.843822 3.430432 2.338172 0.000000 2.600261 3.826047 3.191133 3.237595 1.014418 3.257965 2.807194 1.842623 4.105628 3.484461 3.056266 4.584570 0.000000 3.062657 4.742755 3.468893 4.003263 1.575431 3.607216 3.267421 2.337301 4.987393 4.287907 3.454733 4.985480 0.964357 0.000000 2.590710 1.828345 3.130789 1.017435 3.271904 3.382392 4.328035 4.078862 2.808559 3.176153 4.152716 3.995438 3.915943 4.772824 0.000000 3.018590 2.303559 3.470582 1.575650 3.378581 4.078098 4.752140 4.352745 3.231657 3.618842 4.729233 4.866254 3.882784 4.754647 0.964347 0.000000 2.593798 3.845905 3.161123 3.408282 3.244019 1.016399 2.804151 3.057914 4.014012 3.418254 1.838052 0.964357 3.885317 4.165933 4.119689 4.882853 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1525,-1.6672,.3769;1.8482,.9389,-.0766;-.2515,-2.6014,.5899;1.3477,-1.2105,.2195;-.7573,-1.1906,-1.018;-.8546,-.6634,1.3782;-1.2368,1.6362,-.3949;-1.2368,.8813,-1.0218;1.5824,1.8777,-.1745;.6086,1.8442,-.266;-1.3274,1.1946,.4769;-.658,.3633,2.5572;-1.0807,-.7466,-1.8709;-1.9645,-1.0998,-2.0262;2.2848,-.8245,.1297;2.608,-1.1373,-.7233;-1.3174,.0595,1.9225; 1.5822234 1.4320994 1.2659189 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= 198 RedAO= T EigKep= 3.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402258669194 -458.402258669 1 4.568480135081e+02 -1.671412697107e+03 4.682660223556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT39.600S Tue Jul 18 13:25:41 2023 -19.10568 -19.10478 -19.10404 -19.10327 -19.09783 -19.05663 -1.00397 -0.99201 -0.98852 -0.98620 -0.97671 -0.91040 -0.51841 -0.51585 -0.51169 -0.50899 -0.50575 -0.41578 -0.40444 -0.39279 -0.38965 -0.38297 -0.36080 -0.31061 -0.30763 -0.30680 -0.30472 -0.30251 -0.26793 -0.26714 0.01752 0.06269 0.06391 0.07168 0.10249 0.11169 0.12132 0.12507 0.13099 0.15148 0.15758 0.16872 0.17041 0.17794 0.18434 0.19175 0.20517 0.21464 0.22796 0.23260 0.24709 0.25532 0.26336 0.26645 0.26915 0.27837 0.28999 0.29447 0.32067 0.33263 0.37614 0.39798 0.40925 0.46141 0.48163 0.51872 0.52534 0.52830 0.54533 0.56542 0.59634 0.61716 0.61903 0.63183 0.65671 0.65951 0.91467 0.95581 0.95849 0.97569 1.00804 1.02185 1.02901 1.03446 1.04783 1.05212 1.06820 1.08292 1.09236 1.09852 1.10550 1.13628 1.14678 1.15238 1.25732 1.26303 1.27237 1.27590 1.29723 1.30419 1.33301 1.36170 1.38192 1.38808 1.40428 1.43919 1.46691 1.48889 1.49864 1.51250 1.53453 1.56031 1.60058 1.60899 1.62364 1.66157 1.69074 1.72586 1.73035 1.76541 1.77456 1.79958 2.02274 2.02906 2.04083 2.07824 2.11444 2.13202 2.29164 2.30273 2.33289 2.38849 2.47668 2.57200 2.58915 2.61106 2.63732 2.68891 2.72046 2.73193 2.74901 2.77516 2.79327 2.85359 3.01772 3.05153 3.09573 3.10138 3.11016 3.12414 3.13610 3.14491 3.15773 3.16346 3.16813 3.18919 3.26574 3.28199 3.30862 3.32408 3.32907 3.35073 3.39136 3.67462 3.72197 3.73400 3.74843 3.78702 3.89597 3.91800 3.92734 3.93945 3.94850 3.96129 4.96150 5.01528 5.02266 5.04890 5.05614 5.10450 5.11233 5.32496 5.38198 5.39278 5.39631 5.47024 5.59046 5.67775 5.69559 5.72476 5.73174 5.78572 49.89385 49.89775 49.90555 49.93024 49.94780 50.01627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.138146 0.397396 0.298867 0.444469 0.445786 0.432855 -0.769439 0.380885 -0.811291 0.385610 0.380766 0.303792 -0.799984 0.312457 -0.786904 0.301118 -0.778236 -1.00000 -1.8665 -5.6345 -0.1818 5.9384 -57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071 -3.5474 -2.5131 6.0605 -1.5592 1.7270 5.4071 -18.9091 -50.9339 15.9092 -13.9503 -28.3690 -32.5910 7.4311 2.6371 5.0000 0.3818 -605.2600 -518.7128 -374.6786 0.0722 7.1684 -17.2756 8.5845 27.2901 12.0975 -219.7487 -159.7948 -142.3155 38.3828 -4.7521 -1.0819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022587 RMSD=2.545e-09 Dipole=0.7301845,-0.3606972,-2.1897919 Quadrupole=-0.0845669,-0.2141682,0.298735,2.8041014,4.8612888,1.7208511 PG=C01 [X(H11O6)] 0 0.7402710787 0.2639498146 -1.4462183777 0 -1.1351313543 1.4222676166 1.0320258889 0 1.1503787607 0.4101447686 -2.30545935 0 -0.2215593626 1.4295565016 -0.998641706 0 -0.2365953713 -0.9895291301 -1.3313375744 0 1.7417389503 -0.0133021816 -0.2530970606 0 -0.0181451227 -1.5086970217 1.5482186405 0 -0.4037962065 -1.699469567 0.6663500464 0 -1.2685754411 1.0127697885 1.9129987307 0 -0.8593275592 0.1276053899 1.8318022225 0 0.8513270701 -1.112439096 1.3238927985 0 2.4461707893 0.5717981771 1.0291573968 0 -0.8861662497 -1.7370751784 -1.1116166201 0 -0.513625521 -2.5293922633 -1.5158832008 0 -0.8346308149 2.1474469215 -0.6192340419 0 -1.6570478971 2.0684119182 -1.1165748817 0 2.2919482452 -0.2594746579 0.5652765374 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.264,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6663;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.9039918437 17 17 17 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) -0.0142307326 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.316705 0.000000 0.963253 4.169743 0.000000 1.576097 2.226719 2.151555 0.000000 1.593322 3.494226 2.198112 2.441903 0.000000 1.582196 3.462482 2.177431 2.547983 2.455489 0.000000 3.561478 3.178784 4.460744 3.893740 2.934127 2.928845 0.000000 3.102717 3.227044 3.962018 3.549114 2.126670 2.879560 0.981230 0.000000 3.985039 0.980617 4.899988 3.122115 3.949671 3.847959 2.838034 3.107767 0.000000 3.650031 1.546564 4.608219 3.180132 3.411926 3.336496 1.861583 2.214496 0.978567 0.000000 3.095205 3.233565 3.947137 3.606521 2.872095 2.118450 0.981491 1.533722 3.059011 2.173021 0.000000 3.021978 3.680901 3.581184 3.458974 3.899604 1.575672 3.266610 3.662321 3.843822 3.430432 2.338172 0.000000 2.600261 3.826047 3.191133 3.237595 1.014418 3.257965 2.807194 1.842623 4.105628 3.484461 3.056266 4.584570 0.000000 3.062657 4.742755 3.468893 4.003263 1.575431 3.607216 3.267421 2.337301 4.987393 4.287907 3.454733 4.985480 0.964357 0.000000 2.590710 1.828345 3.130789 1.017435 3.271904 3.382392 4.328035 4.078862 2.808559 3.176153 4.152716 3.995438 3.915943 4.772824 0.000000 3.018590 2.303559 3.470582 1.575650 3.378581 4.078098 4.752140 4.352745 3.231657 3.618842 4.729233 4.866254 3.882784 4.754647 0.964347 0.000000 2.593798 3.845905 3.161123 3.408282 3.244019 1.016399 2.804151 3.057914 4.014012 3.418254 1.838052 0.964357 3.885317 4.165933 4.119689 4.882853 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1525,-1.6672,.3769;1.8482,.9389,-.0766;-.2515,-2.6014,.5899;1.3477,-1.2105,.2195;-.7573,-1.1906,-1.018;-.8546,-.6634,1.3782;-1.2368,1.6362,-.3949;-1.2368,.8813,-1.0218;1.5824,1.8777,-.1745;.6086,1.8442,-.266;-1.3274,1.1946,.4769;-.658,.3633,2.5572;-1.0807,-.7466,-1.8709;-1.9645,-1.0998,-2.0262;2.2848,-.8245,.1297;2.608,-1.1373,-.7233;-1.3174,.0595,1.9225; 1.5822234 1.4320994 1.2659189 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= 198 RedAO= T EigKep= 3.21D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402258669194 -458.402258669 1 4.568480135081e+02 -1.671412697107e+03 4.682660223556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT283S Tue Jul 18 13:26:21 2023 -19.10568 -19.10478 -19.10404 -19.10327 -19.09783 -19.05663 -1.00397 -0.99201 -0.98852 -0.98620 -0.97671 -0.91040 -0.51841 -0.51585 -0.51169 -0.50899 -0.50575 -0.41578 -0.40444 -0.39279 -0.38965 -0.38297 -0.36080 -0.31061 -0.30763 -0.30680 -0.30472 -0.30251 -0.26793 -0.26714 0.01752 0.06269 0.06391 0.07168 0.10249 0.11169 0.12132 0.12507 0.13099 0.15148 0.15758 0.16872 0.17041 0.17794 0.18434 0.19175 0.20517 0.21464 0.22796 0.23260 0.24709 0.25532 0.26336 0.26645 0.26915 0.27837 0.28999 0.29447 0.32067 0.33263 0.37614 0.39798 0.40925 0.46141 0.48163 0.51872 0.52534 0.52830 0.54533 0.56542 0.59634 0.61716 0.61903 0.63183 0.65671 0.65951 0.91467 0.95581 0.95849 0.97569 1.00804 1.02185 1.02901 1.03446 1.04783 1.05212 1.06820 1.08292 1.09236 1.09852 1.10550 1.13628 1.14678 1.15238 1.25732 1.26303 1.27237 1.27590 1.29723 1.30419 1.33301 1.36170 1.38192 1.38808 1.40428 1.43919 1.46691 1.48889 1.49864 1.51250 1.53453 1.56031 1.60058 1.60899 1.62364 1.66157 1.69074 1.72586 1.73035 1.76541 1.77456 1.79958 2.02274 2.02906 2.04083 2.07824 2.11444 2.13202 2.29164 2.30273 2.33289 2.38849 2.47668 2.57200 2.58915 2.61106 2.63732 2.68891 2.72046 2.73193 2.74901 2.77516 2.79327 2.85359 3.01772 3.05153 3.09573 3.10138 3.11016 3.12414 3.13610 3.14491 3.15773 3.16346 3.16813 3.18919 3.26574 3.28199 3.30862 3.32408 3.32907 3.35073 3.39136 3.67462 3.72197 3.73400 3.74843 3.78702 3.89597 3.91800 3.92734 3.93945 3.94850 3.96129 4.96150 5.01528 5.02266 5.04890 5.05614 5.10450 5.11233 5.32496 5.38198 5.39278 5.39631 5.47024 5.59046 5.67775 5.69559 5.72476 5.73174 5.78572 49.89385 49.89775 49.90555 49.93024 49.94780 50.01627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.138146 0.397396 0.298867 0.444469 0.445786 0.432855 -0.769439 0.380885 -0.811291 0.385610 0.380766 0.303792 -0.799984 0.312457 -0.786904 0.301118 -0.778236 -1.00000 -1.8665 -5.6345 -0.1818 5.9384 -57.1836 -56.1493 -47.5758 -1.5592 1.7270 5.4071 -3.5474 -2.5131 6.0605 -1.5592 1.7270 5.4071 -18.9091 -50.9339 15.9092 -13.9503 -28.3690 -32.5910 7.4311 2.6371 5.0000 0.3818 -605.2600 -518.7128 -374.6786 0.0722 7.1684 -17.2756 8.5845 27.2901 12.0975 -219.7487 -159.7948 -142.3155 38.3828 -4.7521 -1.0819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022587 RMSD=2.545e-09 Dipole=0.7301845,-0.3606972,-2.1897919 Quadrupole=-0.0845669,-0.2141682,0.298735,2.8041014,4.8612888,1.7208511 PG=C01 [X(H11O6)] 0 0.7402710787 0.2639498146 -1.4462183777 0 -1.1351313543 1.4222676166 1.0320258889 0 1.1503787607 0.4101447686 -2.30545935 0 -0.2215593626 1.4295565016 -0.998641706 0 -0.2365953713 -0.9895291301 -1.3313375744 0 1.7417389503 -0.0133021816 -0.2530970606 0 -0.0181451227 -1.5086970217 1.5482186405 0 -0.4037962065 -1.699469567 0.6663500464 0 -1.2685754411 1.0127697885 1.9129987307 0 -0.8593275592 0.1276053899 1.8318022225 0 0.8513270701 -1.112439096 1.3238927985 0 2.4461707893 0.5717981771 1.0291573968 0 -0.8861662497 -1.7370751784 -1.1116166201 0 -0.513625521 -2.5293922633 -1.5158832008 0 -0.8346308149 2.1474469215 -0.6192340419 0 -1.6570478971 2.0684119182 -1.1165748817 0 2.2919482452 -0.2594746579 0.5652765374 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7403,.264,-1.4462;-1.1351,1.4223,1.032;1.1504,.4101,-2.3055;-.2216,1.4296,-.9986;-.2366,-.9895,-1.3313;1.7417,-.0133,-.2531;-.0181,-1.5087,1.5482;-.4038,-1.6995,.6663;-1.2686,1.0128,1.913;-.8593,.1276,1.8318;.8513,-1.1124,1.3239;2.4462,.5718,1.0292;-.8862,-1.7371,-1.1116;-.5136,-2.5294,-1.5159;-.8346,2.1474,-.6192;-1.657,2.0684,-1.1166;2.2919,-.2595,.5653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 287.9039918437 17 17 17 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) -0.0142307326 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.316705 0.000000 0.963253 4.169743 0.000000 1.576097 2.226719 2.151555 0.000000 1.593322 3.494226 2.198112 2.441903 0.000000 1.582196 3.462482 2.177431 2.547983 2.455489 0.000000 3.561478 3.178784 4.460744 3.893740 2.934127 2.928845 0.000000 3.102717 3.227044 3.962018 3.549114 2.126670 2.879560 0.981230 0.000000 3.985039 0.980617 4.899988 3.122115 3.949671 3.847959 2.838034 3.107767 0.000000 3.650031 1.546564 4.608219 3.180132 3.411926 3.336496 1.861583 2.214496 0.978567 0.000000 3.095205 3.233565 3.947137 3.606521 2.872095 2.118450 0.981491 1.533722 3.059011 2.173021 0.000000 3.021978 3.680901 3.581184 3.458974 3.899604 1.575672 3.266610 3.662321 3.843822 3.430432 2.338172 0.000000 2.600261 3.826047 3.191133 3.237595 1.014418 3.257965 2.807194 1.842623 4.105628 3.484461 3.056266 4.584570 0.000000 3.062657 4.742755 3.468893 4.003263 1.575431 3.607216 3.267421 2.337301 4.987393 4.287907 3.454733 4.985480 0.964357 0.000000 2.590710 1.828345 3.130789 1.017435 3.271904 3.382392 4.328035 4.078862 2.808559 3.176153 4.152716 3.995438 3.915943 4.772824 0.000000 3.018590 2.303559 3.470582 1.575650 3.378581 4.078098 4.752140 4.352745 3.231657 3.618842 4.729233 4.866254 3.882784 4.754647 0.964347 0.000000 2.593798 3.845905 3.161123 3.408282 3.244019 1.016399 2.804151 3.057914 4.014012 3.418254 1.838052 0.964357 3.885317 4.165933 4.119689 4.882853 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1525,-1.6672,.3769;1.8482,.9389,-.0766;-.2515,-2.6014,.5899;1.3477,-1.2105,.2195;-.7573,-1.1906,-1.018;-.8546,-.6634,1.3782;-1.2368,1.6362,-.3949;-1.2368,.8813,-1.0218;1.5824,1.8777,-.1745;.6086,1.8442,-.266;-1.3274,1.1946,.4769;-.658,.3633,2.5572;-1.0807,-.7466,-1.8709;-1.9645,-1.0998,-2.0262;2.2848,-.8245,.1297;2.608,-1.1373,-.7233;-1.3174,.0595,1.9225; 1.5822234 1.4320994 1.2659189 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= 333 RedAO= T EigKep= 2.10D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.406393711690 -458.417949261644 -0.011555549954 -458.418008319764 -0.000059058120 -458.418021127203 -0.000012807438 -458.418028158475 -0.000007031272 -458.418028206757 -0.000000048282 -458.418028211755 -0.000000004998 -458.418028212177 -0.000000000422 -458.418028212182 -0.000000000006 -458.418028212 9 4.568028396625e+02 -1.671558731092e+03 4.684414606440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT443.500S Tue Jul 18 13:27:17 2023 -19.10545 -19.10453 -19.10382 -19.10306 -19.09780 -19.05642 -1.00275 -0.99088 -0.98734 -0.98502 -0.97550 -0.90962 -0.51716 -0.51458 -0.51052 -0.50780 -0.50455 -0.41542 -0.40455 -0.39303 -0.38989 -0.38328 -0.36076 -0.31084 -0.30785 -0.30698 -0.30488 -0.30286 -0.26777 -0.26695 0.01632 0.06120 0.06205 0.06966 0.10095 0.10967 0.12059 0.12422 0.12971 0.15044 0.15604 0.16740 0.16847 0.17592 0.18215 0.18925 0.20295 0.21126 0.22426 0.23000 0.24341 0.25111 0.25854 0.26098 0.26466 0.27459 0.28790 0.28986 0.31709 0.32999 0.36398 0.37625 0.39069 0.45044 0.45610 0.50009 0.50341 0.50795 0.52140 0.53487 0.54373 0.55692 0.56311 0.58967 0.59323 0.60079 0.61750 0.62148 0.62990 0.65788 0.66547 0.69120 0.71524 0.72458 0.73563 0.76137 0.77963 0.78910 0.79930 0.81422 0.82611 0.86521 0.87512 0.88156 0.89006 0.89565 0.91767 0.93620 0.94289 0.95227 0.95632 0.96850 0.97705 0.98594 1.00511 1.01111 1.02621 1.03075 1.03640 1.05334 1.06360 1.07832 1.08320 1.08973 1.09720 1.10269 1.12468 1.13333 1.17046 1.17828 1.19322 1.20712 1.21551 1.22475 1.25804 1.28875 1.29521 1.31086 1.33183 1.35506 1.37025 1.38114 1.39822 1.40307 1.45153 1.47860 1.48777 1.52260 1.53328 1.55891 1.56013 1.59167 1.60377 1.61538 1.62611 1.62764 1.66420 1.68305 1.72227 1.73264 1.75273 1.86823 1.89193 1.91591 1.99926 2.04323 2.18991 2.22799 2.23833 2.26395 2.29138 2.34592 2.44253 2.70741 2.72390 2.76383 2.76532 2.77012 2.77935 2.81595 2.84613 2.88912 2.91835 2.93722 3.10358 3.11264 3.14623 3.15290 3.16702 3.20493 3.21619 3.23962 3.25514 3.29367 3.30075 3.31307 3.34199 3.37056 3.37678 3.39661 3.42599 3.44208 3.44974 3.47342 3.48719 3.50003 3.51136 3.54287 3.55393 3.57784 3.58832 3.62290 3.68903 3.69663 3.79342 3.88615 3.91450 3.95645 3.96993 4.02954 4.03148 4.06601 4.10676 4.11480 4.12741 4.14572 4.17029 4.19640 4.21684 4.24875 4.25657 4.31151 4.32282 4.35106 4.38319 4.41446 4.66080 4.66940 4.67365 4.75273 4.77097 4.79002 4.88765 4.90509 4.93619 4.94399 4.95747 5.01402 5.02400 5.02857 5.03818 5.04585 5.07093 5.13340 5.15754 5.15952 5.19932 5.22064 5.23640 5.24373 5.26080 5.27344 5.28319 5.30783 5.31731 5.32237 5.33602 5.34753 5.36052 5.37172 5.38186 5.40751 5.42718 5.45472 5.47149 5.48630 5.50115 5.53735 5.56679 5.59089 5.59274 5.61046 5.61314 5.61807 5.62900 5.65127 5.66079 5.70466 5.71680 5.72456 5.76790 5.83868 5.91567 5.91901 5.93567 5.96103 6.86206 6.87457 6.88869 6.97218 6.99390 6.99840 7.02980 7.05842 7.07882 7.10263 7.16978 14.34379 14.35942 14.36531 14.37044 14.38090 14.39012 14.39229 14.40078 14.40664 14.40804 14.42816 14.45001 14.46683 14.47304 14.47771 14.49982 14.50498 14.55153 14.56225 14.66029 14.67765 14.68600 14.68758 14.70775 14.93883 15.03905 15.04239 15.04392 15.09158 15.09355 50.03043 50.03549 50.04518 50.04822 50.07382 50.13257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.180087 0.439891 0.264617 0.559225 0.555586 0.557147 -0.820218 0.411671 -0.884151 0.430532 0.416030 0.280897 -0.871399 0.287302 -0.865500 0.284187 -0.865730 -1.00000 -1.7735 -5.2238 -0.2024 5.5204 -56.3004 -55.5056 -47.1482 -1.4802 1.6679 5.2153 -3.3157 -2.5209 5.8365 -1.4802 1.6679 5.2153 -17.6871 -47.2915 14.8217 -13.3831 -26.7300 -31.1334 7.0751 2.9529 4.7884 0.4045 -597.1693 -512.1464 -371.3994 1.0880 6.6547 -15.5631 7.1142 26.5368 12.5002 -216.1209 -157.5060 -142.1123 37.3115 -4.7049 -1.5259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF27water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180282 RMSD=4.926e-09 Dipole=0.6740344,-0.3554195,-2.03382 Quadrupole=-0.0678293,-0.1529956,0.220825,2.6653113,4.6912666,1.6859366 PG=C01 [X(H11O6)] 0 0.7402710787 0.2639498146 -1.4462183777 0 -1.1351313543 1.4222676166 1.0320258889 0 1.1503787607 0.4101447686 -2.30545935 0 -0.2215593626 1.4295565016 -0.998641706 0 -0.2365953713 -0.9895291301 -1.3313375744 0 1.7417389503 -0.0133021816 -0.2530970606 0 -0.0181451227 -1.5086970217 1.5482186405 0 -0.4037962065 -1.699469567 0.6663500464 0 -1.2685754411 1.0127697885 1.9129987307 0 -0.8593275592 0.1276053899 1.8318022225 0 0.8513270701 -1.112439096 1.3238927985 0 2.4461707893 0.5717981771 1.0291573968 0 -0.8861662497 -1.7370751784 -1.1116166201 0 -0.513625521 -2.5293922633 -1.5158832008 0 -0.8346308149 2.1474469215 -0.6192340419 0 -1.6570478971 2.0684119182 -1.1165748817 0 2.2919482452 -0.2594746579 0.5652765374