Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF67 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1665,-1.3132,.4586;-.5014,-.3565,.1452;.8021,-1.2538,.7365;1.4635,2.7891,-1.1997;-.8619,-2.6054,-2.2647;-2.3841,3.0136,1.6996;2.3252,-1.1459,1.2113;2.918,-1.5492,.5627;-.9908,.9091,-.2928;-1.2225,1.4704,.4828;2.4792,-1.6276,2.0351;-.2823,1.3847,-.7856;-.3512,-2.9858,-1.5375;-.8352,-3.7821,-1.2799;.9929,2.1375,-1.7363;.6152,2.6503,-2.463;-1.6345,2.4363,1.8971;-1.9406,1.8754,2.6216;-.2445,-1.9568,-.3152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5188049/Gau-25965.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5188049/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #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/ CONF67 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 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 (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 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.061 1.0095 1.0094 1.4258 1.599 0.9664 0.9667 0.9664 0.9669 0.9667 0.985 0.9854 1.7615 1.7598 0.9668 1.6014 0.9663 0.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 109.3361 108.9072 108.823 110.8965 111.7891 105.4352 110.1606 109.5907 106.7304 105.0717 110.8848 111.0512 109.9572 104.4844 110.4946 110.175 104.7338 110.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 7 17 15 13 9 7 17 15 13 5 4 4 5 8 5 4 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1501 180.9103 176.0966 179.3628 178.5172 178.6055 181.3022 179.7854 179.6869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -106.6136 135.8879 12.6294 -104.869 -80.4067 37.231 160.5954 -81.7669 -11.6206 -128.2018 -130.6912 112.7276 -99.6346 144.7816 20.2374 -95.3464 -147.2386 -31.7934 93.9932 -150.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 278.5877355173 19 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= 210 RedAO= T EigKep= 4.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 29 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00013 0.00181 0.00213 0.00235 0.00441 0.00706 0.00924 0.01066 0.01075 0.01711 0.02162 0.02286 0.02368 0.02779 0.02960 0.04317 0.04917 0.05330 0.05587 0.05758 0.06436 0.06647 0.07064 0.08958 0.09318 0.10418 0.12036 0.12707 0.13499 0.14580 0.15213 0.15617 0.15867 0.16208 0.16530 0.16837 0.23005 0.39449 0.45801 0.46118 0.50388 0.50561 0.53543 0.54035 0.54080 0.54087 0.54145 0.54310 0.55336 0.68032 -7.52418097e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.00390 1.90796 1.90736 2.69385 3.02044 1.82629 1.82697 1.82583 1.82741 1.82700 1.86141 1.86174 3.33014 3.32570 1.82709 3.02626 1.82598 1.82577 1.90736 1.91014 1.89625 1.93882 1.94193 1.83587 1.92199 1.91144 1.86002 1.83350 1.93194 1.93806 1.91767 1.82598 1.93434 1.93114 1.82644 1.92892 3.13682 3.12553 3.15674 3.08081 3.12530 3.11029 3.10168 3.17014 3.15915 3.13014 -1.81370 2.42162 0.27590 -1.77197 -1.42455 0.62094 2.77592 -1.46178 -0.13452 -2.16807 -2.21558 2.03406 -1.72979 2.52978 0.35094 -1.67268 -2.51438 -0.50102 1.70096 -2.56887 -0.00012 -0.00004 -0.00002 -0.00008 0.00003 -0.00003 0.00010 -0.00008 -0.00008 -0.00005 0.00000 -0.00010 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00012 0.00007 0.00007 0.00021 -0.00006 -0.00015 -0.00009 0.00013 -0.00007 0.00006 -0.00002 -0.00006 -0.00007 0.00014 -0.00000 0.00003 0.00006 -0.00019 0.00001 -0.00007 -0.00001 0.00007 0.00008 -0.00005 -0.00007 0.00013 -0.00012 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 0.00010 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00009 -0.00002 0.00004 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00006 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00007 -0.00001 0.00017 0.00001 -0.00002 0.00005 0.00004 0.00006 -0.00022 -0.00000 0.00022 0.00031 0.00021 0.00030 -0.00007 -0.00006 -0.00003 -0.00002 0.00021 0.00023 0.00024 0.00026 -0.00008 -0.00009 0.00001 -0.00001 0.00020 0.00016 0.00017 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00006 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00007 -0.00001 0.00017 0.00001 -0.00002 0.00005 0.00004 0.00006 -0.00022 -0.00000 0.00022 0.00031 0.00021 0.00030 -0.00007 -0.00006 -0.00003 -0.00002 0.00021 0.00023 0.00024 0.00026 -0.00008 -0.00009 0.00001 -0.00001 0.00020 0.00016 0.00017 0.00013 2.00389 1.90796 1.90735 2.69383 3.02044 1.82628 1.82697 1.82583 1.82740 1.82699 1.86140 1.86173 3.33013 3.32571 1.82708 3.02626 1.82598 1.82577 1.90733 1.91016 1.89624 1.93882 1.94190 1.83581 1.92201 1.91144 1.86001 1.83349 1.93193 1.93807 1.91766 1.82601 1.93435 1.93115 1.82644 1.92890 3.13675 3.12552 3.15691 3.08081 3.12527 3.11034 3.10172 3.17020 3.15894 3.13013 -1.81347 2.42193 0.27611 -1.77167 -1.42461 0.62089 2.77589 -1.46179 -0.13431 -2.16784 -2.21534 2.03432 -1.72986 2.52969 0.35095 -1.67269 -2.51418 -0.50086 1.70113 -2.56873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000073 0.000519 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.458189e-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 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.0604 1.0096 1.0093 1.4255 1.5983 0.9664 0.9668 0.9662 0.967 0.9668 0.985 0.9852 1.7622 1.7599 0.9669 1.6014 0.9663 0.9662 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 109.2835 109.4428 108.647 111.0862 111.2643 105.1875 110.1219 109.5177 106.5711 105.0519 110.6923 111.0429 109.8741 104.6212 110.8297 110.6459 104.6475 110.5187 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 9 1 1 1 9 9 2 3 10 12 19 2 3 10 12 9 7 17 15 13 9 7 17 15 5 4 4 5 8 5 4 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.7265 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 179.0796 180.8677 176.5172 179.0663 178.2065 177.713 181.6358 181.0061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -103.9171 138.7486 15.8079 -101.5263 -81.6205 35.5774 159.0486 -83.7536 -7.7075 -124.2213 -126.9433 116.5429 -99.1095 144.9456 20.1074 -95.8375 -144.0631 -28.7063 97.4579 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0117318310 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1665,-1.3132,.4586;-.5015,-.3565,.1452;.8021,-1.2538,.7365;1.4635,2.7891,-1.1997;-.8619,-2.6054,-2.2647;-2.3841,3.0136,1.6996;2.3252,-1.1459,1.2113;2.918,-1.5492,.5627;-.9908,.9091,-.2928;-1.2225,1.4704,.4828;2.4792,-1.6276,2.0351;-.2823,1.3847,-.7856;-.3512,-2.9858,-1.5375;-.8352,-3.7821,-1.28;.9929,2.1375,-1.7363;.6152,2.6503,-2.463;-1.6345,2.4363,1.8971;-1.9406,1.8754,2.6216;-.2445,-1.9568,-.3152; 0.000000 1.061043 0.000000 1.009478 1.689426 0.000000 4.715483 3.945130 4.531103 0.000000 3.093526 3.315920 3.688240 5.970045 0.000000 5.017846 4.161436 5.412028 4.822872 7.043106 0.000000 2.608272 3.122419 1.598978 4.694587 4.936654 6.302091 0.000000 3.095318 3.645506 2.143466 4.903271 4.837137 7.086861 0.966876 0.000000 2.486505 1.425796 2.991988 3.221824 4.031956 3.215532 4.180976 4.696131 0.000000 2.977275 1.992800 3.403615 3.432787 4.928574 2.282828 4.467795 5.125219 0.985022 0.000000 3.095784 3.751216 2.153747 5.567979 5.532428 6.730830 0.966655 1.538432 4.888177 5.070422 0.000000 2.973256 1.986455 3.233320 2.278502 4.294683 3.639611 4.146118 4.546172 0.985373 1.581153 4.965477 0.000000 2.610812 3.125342 3.082395 6.062693 0.966668 7.113688 4.254919 4.142768 4.138713 4.969798 4.755999 4.435261 0.000000 3.092718 3.725206 3.624784 6.962045 1.534653 7.580046 4.810826 4.740056 4.796415 5.553873 5.159149 5.219709 0.966792 0.000000 4.250825 3.463091 4.201419 0.966383 5.119987 4.896620 4.609100 4.752163 2.743669 3.205826 5.532482 1.759766 5.300415 6.212205 0.000000 4.985665 4.134074 5.051120 1.527994 5.462890 5.143491 5.552975 5.665108 3.212657 3.667071 6.481346 2.285006 5.792777 6.699160 0.966304 0.000000 4.275927 3.486077 4.571823 4.394559 6.583048 0.966441 5.383471 6.196033 2.746335 1.761535 5.784213 3.182944 6.545504 7.028578 4.493787 4.910999 0.000000 4.241838 3.631110 4.568177 5.198583 6.716934 1.530450 5.414223 6.290725 3.213968 2.292217 5.670029 3.820966 6.592141 6.960651 5.259821 5.743411 0.966099 0.000000 1.009447 1.684911 1.641825 5.120776 2.145385 5.774192 3.096920 3.307324 2.961509 3.652203 3.612573 3.374608 1.601411 2.147431 4.507070 5.155327 5.111328 5.117314 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0819,-.8392,-.3343;.1614,-.3488,-.529;1.2359,-.8775,.6626;-1.9431,2.2072,1.6163;2.6875,1.2019,-2.0154;-3.853,-1.2596,-1.1393;1.4562,-.9694,2.2437;2.1392,-.3494,2.5333;-1.0641,.3119,-.8364;-1.8219,-.3062,-.7187;1.7712,-1.843,2.5119;-1.205,1.0566,-.2066;3.0281,.5227,-1.4179;3.5825,-.0439,-1.9713;-1.3482,2.4276,.8873;-1.7757,3.1717,.443;-3.147,-1.4474,-.5066;-2.8644,-2.3477,-.7138;1.83,-.3112,-.7593; 1.4073168 0.7865024 0.7631105 -19.17372 -19.15079 -19.15077 -19.14184 -19.14163 -19.13033 -1.07830 -1.03830 -1.03599 -1.03199 -1.02874 -1.01177 -0.57860 -0.57364 -0.55149 -0.55058 -0.54454 -0.54243 -0.54187 -0.44876 -0.43081 -0.41846 -0.41070 -0.40063 -0.38729 -0.35114 -0.34587 -0.33882 -0.33617 -0.33429 0.00509 0.02901 0.04016 0.04097 0.09287 0.09680 0.10128 0.10935 0.11267 0.12352 0.12708 0.12830 0.14059 0.14393 0.15804 0.17011 0.17978 0.18294 0.18939 0.19808 0.20820 0.21148 0.22037 0.22999 0.23820 0.24977 0.25230 0.26365 0.27535 0.28242 0.28789 0.31136 0.31753 0.32819 0.34046 0.34694 0.35711 0.48079 0.48577 0.48988 0.49637 0.50155 0.50839 0.51694 0.53097 0.55534 0.59777 0.63392 0.64461 0.64541 0.89983 0.91116 0.93232 0.94215 0.94471 0.95837 0.96453 0.96660 1.00129 1.00548 1.01235 1.01993 1.02505 1.03093 1.04110 1.05379 1.06701 1.09552 1.15596 1.19882 1.22451 1.24246 1.25590 1.27015 1.27624 1.28163 1.28600 1.32173 1.33399 1.33557 1.36474 1.37757 1.39260 1.40652 1.42617 1.47100 1.56689 1.57040 1.58143 1.59594 1.63039 1.65612 1.66893 1.68531 1.69075 1.71909 1.75645 1.88587 1.91409 1.96460 1.96701 1.96819 1.97448 2.05871 2.06112 2.07774 2.08708 2.12090 2.21883 2.22728 2.24005 2.27231 2.33974 2.52175 2.52462 2.55677 2.56014 2.56231 2.57052 2.59137 2.61603 2.69560 2.75599 2.77467 2.78661 2.80059 3.07986 3.09641 3.10554 3.11126 3.11733 3.12108 3.12550 3.15317 3.15783 3.24310 3.26593 3.27904 3.28447 3.28751 3.29198 3.29871 3.31674 3.50848 3.64959 3.66165 3.67074 3.67943 3.71425 3.84586 3.84884 3.87254 3.87354 3.88459 3.89540 3.91958 4.94541 4.95149 4.96487 4.96723 4.97466 5.10031 5.33946 5.34280 5.36392 5.37874 5.40193 5.58223 5.58379 5.59038 5.59837 5.71684 5.72559 5.81549 49.82400 49.84040 49.85402 49.86705 49.89343 49.92544 1-A. 1.5828 -0.9132 -0.9326 2.0515 2.5095 -18.8043 -19.5090 -6.0483 1.8777 -0.6457 14.4441 -6.8697 -7.5744 -6.0483 1.8777 -0.6457 -7.1240 6.7806 4.3173 -35.7652 -14.3934 -37.0986 43.9369 -6.5013 3.1685 -39.4536 -659.1160 -263.1991 -299.5789 -18.6347 30.0632 -52.1514 -14.2952 -7.8589 -27.7062 -113.2673 -29.0321 -90.0087 45.4466 20.2741 -14.3441 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; 0.000000 1.060417 0.000000 1.009648 1.688497 0.000000 4.693924 3.927790 4.491362 0.000000 3.092915 3.325313 3.671110 6.031567 0.000000 4.993732 4.154870 5.398091 4.842180 7.068390 0.000000 2.607428 3.109699 1.598348 4.600641 4.917435 6.272158 0.000000 3.101698 3.628844 2.145228 4.791049 4.820316 7.051592 0.967022 0.000000 2.485675 1.425522 2.988266 3.216102 4.069956 3.223431 4.154905 4.660512 0.000000 2.969861 1.992105 3.398486 3.416726 4.959817 2.289032 4.440521 5.089124 0.985015 0.000000 3.090983 3.744805 2.147159 5.479181 5.492927 6.714465 0.966805 1.536133 4.873719 5.058279 0.000000 2.973515 1.985230 3.225685 2.277628 4.344507 3.659036 4.107790 4.493815 0.985191 1.579366 4.937841 0.000000 2.610638 3.136189 3.076990 6.131836 0.966789 7.113882 4.262440 4.169397 4.172884 4.990743 4.732179 4.489774 0.000000 3.092194 3.720912 3.633924 7.013417 1.534594 7.533099 4.848905 4.812543 4.801683 5.543004 5.169658 5.248940 0.966852 0.000000 4.241836 3.453741 4.171384 0.966431 5.192661 4.922153 4.527597 4.650069 2.743826 3.198013 5.457184 1.759887 5.383103 6.277490 0.000000 4.986963 4.134295 5.027723 1.529415 5.554138 5.187831 5.473502 5.561095 3.222919 3.671214 6.408702 2.289161 5.890268 6.778082 0.966268 0.000000 4.258263 3.482508 4.560263 4.366566 6.605309 0.966189 5.350418 6.155680 2.746949 1.762233 5.769278 3.181263 6.548408 6.995517 4.478450 4.909783 0.000000 4.198741 3.609540 4.525675 5.144623 6.719382 1.529405 5.347876 6.221804 3.207564 2.287461 5.620224 3.806838 6.564907 6.899781 5.224956 5.731014 0.966154 0.000000 1.009330 1.689903 1.640062 5.138635 2.143218 5.758681 3.103237 3.326882 2.976138 3.656579 3.601349 3.399467 1.601426 2.147391 4.537438 5.195939 5.101434 5.080096 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0855,-.8831,.0045;.174,-.4993,-.3781;1.2271,-.5341,.9413;-1.9867,2.5948,.7107;2.7694,.3776,-2.263;-3.7992,-1.6816,-.6582;1.39,-.0068,2.4413;2.0408,.7067,2.4906;-1.0524,-.0151,-.9199;-1.8057,-.5586,-.5921;1.7306,-.7008,3.0219;-1.2113,.9046,-.6044;3.0836,-.0767,-1.4696;3.5981,-.827,-1.797;-1.3857,2.5642,-.0455;-1.8126,3.1104,-.7186;-3.1177,-1.5653,.0167;-2.8012,-2.4593,.2009;1.8508,-.5715,-.5751; 1.4150078 0.7845505 0.7662942 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 4.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 6.22713083e-01 -3.59285362e-01 -3.66905366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000209586 0.000962188 -0.000554484 0.000061241 -0.000348194 -0.000007924 -0.000153966 -0.000655205 0.000122814 0.000000908 -0.000359195 0.000062538 -0.000058993 0.000086368 -0.000107421 0.000224032 -0.000271629 0.000154694 -0.000165072 0.000736117 -0.000210133 0.000026831 -0.000068401 0.000439182 0.000191361 -0.000014864 0.000132603 0.000119980 -0.000119401 -0.000107534 0.000177023 -0.000372878 -0.000373301 -0.000376469 0.000005739 0.000092827 0.000069888 -0.000233109 0.000155430 -0.000061785 0.000119216 -0.000087375 0.000154727 0.000663969 0.000053009 -0.000072597 -0.000317950 -0.000010515 -0.000268589 0.000308794 -0.000189729 0.000002742 0.000032198 0.000034918 0.000338325 -0.000153764 0.000400400 0.000962188 0.000287983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.311353283695 -459.311353983653 -0.000000699958 -459.311353988988 -0.000000005334 -459.311353989615 -0.000000000627 -459.311353989886 -0.000000000271 -459.311353989894 -0.000000000008 -459.311353990 6 4.576639324238e+02 -1.633838041595e+03 4.380693745542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324523012 LenY= 11324475915 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) PT4484.700S Tue Jul 18 23:50:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.731834 0.545174 0.525009 0.325219 0.334604 0.328974 -0.644868 0.334831 -0.846292 0.453831 0.339328 0.457738 -0.643098 0.338003 -0.645445 0.330032 -0.643820 0.325158 0.517454 1.00000 -19.17371 -19.15084 -19.15081 -19.14185 -19.14164 -19.13049 -1.07836 -1.03832 -1.03605 -1.03201 -1.02876 -1.01199 -0.57824 -0.57447 -0.55092 -0.55055 -0.54450 -0.54239 -0.54201 -0.44868 -0.43093 -0.41856 -0.41067 -0.40086 -0.38741 -0.35110 -0.34589 -0.33865 -0.33623 -0.33470 0.00501 0.02906 0.03983 0.04119 0.09313 0.09633 0.10132 0.10938 0.11332 0.12226 0.12819 0.12849 0.14041 0.14446 0.15912 0.17021 0.17791 0.18281 0.19020 0.19776 0.20748 0.21147 0.22011 0.23068 0.23714 0.24945 0.25360 0.26324 0.27865 0.28252 0.28926 0.31220 0.31885 0.32986 0.34076 0.34614 0.35698 0.48139 0.48662 0.48777 0.49587 0.50184 0.50717 0.51727 0.53320 0.55459 0.59725 0.63246 0.64416 0.64727 0.89861 0.91133 0.93762 0.94301 0.94547 0.95828 0.96460 0.96546 1.00031 1.00588 1.01194 1.02018 1.02523 1.03266 1.03963 1.05524 1.06456 1.09526 1.15755 1.19830 1.22363 1.24077 1.25475 1.27010 1.27743 1.28109 1.28581 1.32149 1.33397 1.33786 1.36361 1.37562 1.39043 1.40593 1.42886 1.47195 1.56701 1.57097 1.58145 1.59621 1.62973 1.66247 1.67209 1.68408 1.68946 1.71636 1.75422 1.88569 1.91547 1.96474 1.96670 1.96802 1.97398 2.05721 2.06036 2.07841 2.08755 2.12030 2.21889 2.22904 2.24026 2.27213 2.34272 2.52267 2.52835 2.55646 2.55981 2.56251 2.57119 2.59176 2.61580 2.69358 2.75393 2.77473 2.78674 2.80064 3.07966 3.09630 3.10557 3.11026 3.11755 3.12075 3.12468 3.15449 3.15699 3.24648 3.26557 3.27832 3.28344 3.28711 3.29227 3.29861 3.31723 3.50913 3.64888 3.66106 3.67121 3.67852 3.71432 3.84637 3.85033 3.87249 3.87408 3.88522 3.89415 3.91974 4.94518 4.95146 4.96548 4.96743 4.97532 5.10028 5.34076 5.34351 5.36421 5.37901 5.40264 5.58114 5.58375 5.58985 5.59911 5.71583 5.72417 5.81925 49.82403 49.84034 49.85392 49.86766 49.89356 49.92563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.733705 0.545409 0.524229 0.325026 0.334571 0.328886 -0.644494 0.334546 -0.842610 0.451666 0.339555 0.455945 -0.642900 0.337718 -0.645839 0.330842 -0.643039 0.324847 0.519345 1.00000 6.55149405e-01 -4.43929306e-01 -1.76775045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6652 -1.1284 -0.4493 2.0611 1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574 13.4102 -6.7136 -6.6966 -4.3877 3.5841 -0.0574 -6.1970 4.8575 13.1062 -51.3016 -25.5793 -31.0531 59.1995 -2.5517 -4.7911 -1.0195 -696.6848 -285.4608 -254.3727 -11.5909 25.2527 -24.5513 -23.2132 19.1000 -26.1877 -64.8666 -69.3208 -99.1059 63.8316 17.8944 -23.6556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.311354 3.041E-9 8.792E-5 -3.8244567,9.8499173,-6.0254606,-4.2266768,0.1803061,-0.6498606 C01 [X(H13O6)] -0.2125129 -0.7770623 0.0924974 -0.000073591 -0.000018041 -0.000187843 0.000073827 0.000026094 0.000140534 -0.000105697 0.000054945 0.000103906 0.000039178 -0.000144046 0.000083848 -0.000018632 0.000071737 -0.000079873 0.000086647 -0.000010302 -0.000012195 -0.000052236 0.000117468 -0.000153785 0.000063260 -0.000056161 0.000221764 0.000056076 -0.000129713 -0.000115154 0.000034931 0.000015302 -0.000007816 0.000007774 -0.000046897 -0.000079280 -0.000006429 -0.000009765 0.000085737 -0.000004683 -0.000083776 0.000045766 0.000020833 0.000025229 0.000044866 -0.000051588 0.000257292 -0.000019200 -0.000009895 -0.000113486 -0.000062777 -0.000096158 0.000169951 0.000017279 0.000021972 -0.000105720 -0.000052285 0.000014411 -0.000020111 0.000026508 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF67 water EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; Optimization basicity/ CONF67 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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-solo/basicity/water/CONF67/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 2 3 4 5 6 7 7 9 9 10 12 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.0604 1.0096 1.0093 1.4255 1.5983 0.9664 0.9668 0.9662 0.967 0.9668 0.985 0.9852 1.7622 1.7599 0.9669 1.6014 0.9663 0.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 2 2 10 5 5 14 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 12 16 16 10 18 18 109.2835 109.4428 108.647 111.0862 111.2643 105.1875 110.1219 109.5177 106.5711 105.0519 110.6923 111.0429 109.8741 104.6212 110.8297 110.6459 104.6475 110.5187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 7 17 15 13 9 7 17 15 13 5 4 4 5 8 5 4 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.7265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0796 180.8677 176.5172 179.0663 178.2065 177.713 181.6358 181.0061 179.3436 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -103.9171 138.7486 15.8079 -101.5263 -81.6205 35.5774 159.0486 -83.7536 -7.7075 -124.2213 -126.9433 116.5429 -99.1095 144.9456 20.1074 -95.8375 -144.0631 -28.7063 97.4579 -147.1853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00408 0.00011 0.00044 0.00054 0.00069 0.00229 0.00565 0.00580 0.00834 0.00889 0.00914 0.00967 0.01008 0.01049 0.01327 0.01498 0.01606 0.01709 0.01738 0.01780 0.01973 0.01994 0.02028 0.02370 0.02671 0.02795 0.03096 0.03198 0.03372 0.03521 0.04161 0.06824 0.07194 0.07819 0.08247 0.08298 0.08589 0.08646 0.30669 0.38889 0.39886 0.45675 0.45949 0.52096 0.52142 0.52181 0.52302 0.52312 0.52323 0.52416 0.52567 Angle between NR and scaled steps= 4.04 degrees. Angle between quadratic step and forces= 80.08 degrees. 1 2 3 4 0.12307026 0.00391880 0.00000483 0.00000000 0.00231525 0.00003826 0.00003811 0.00003811 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.00390 1.90796 1.90736 2.69385 3.02044 1.82629 1.82697 1.82583 1.82741 1.82700 1.86141 1.86174 3.33014 3.32570 1.82709 3.02626 1.82598 1.82577 1.90736 1.91014 1.89625 1.93882 1.94193 1.83587 1.92199 1.91144 1.86002 1.83350 1.93194 1.93806 1.91767 1.82598 1.93434 1.93114 1.82644 1.92892 3.13682 3.12553 3.15674 3.08081 3.12530 3.11029 3.10168 3.17014 3.15915 3.13014 -1.81370 2.42162 0.27590 -1.77197 -1.42455 0.62094 2.77592 -1.46178 -0.13452 -2.16807 -2.21558 2.03406 -1.72979 2.52978 0.35094 -1.67268 -2.51438 -0.50102 1.70096 -2.56887 -0.00012 -0.00004 -0.00002 -0.00008 0.00003 -0.00003 0.00010 -0.00008 -0.00008 -0.00005 0.00000 -0.00010 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00012 0.00007 0.00007 0.00021 -0.00006 -0.00015 -0.00009 0.00013 -0.00007 0.00006 -0.00002 -0.00006 -0.00007 0.00014 -0.00000 0.00003 0.00006 -0.00019 0.00001 -0.00007 -0.00001 0.00007 0.00008 -0.00005 -0.00007 0.00013 -0.00012 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 0.00010 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00009 -0.00002 0.00004 -0.00007 0.00000 0.00000 -0.00002 -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 -0.00020 -0.00048 0.00003 -0.00171 0.00037 -0.00039 0.00031 -0.00016 -0.00056 -0.00016 -0.00010 -0.00017 0.00143 -0.00162 -0.00007 -0.00146 -0.00018 0.00008 0.00123 -0.00162 0.00275 0.01109 -0.00291 -0.00204 0.00257 0.01262 0.00010 0.00130 -0.00681 0.00630 -0.00436 0.00206 -0.00202 0.00145 0.00030 -0.01678 -0.00338 -0.00132 0.00512 0.00282 0.00665 -0.00973 -0.00282 0.00423 -0.02117 0.00910 -0.06360 -0.06696 -0.06372 -0.06708 0.09768 0.10961 0.09237 0.10429 0.04051 0.04082 0.03922 0.03953 0.04203 0.04582 0.05845 0.06224 -0.04338 -0.05266 -0.05990 -0.06918 -0.00020 -0.00048 0.00002 -0.00171 0.00037 -0.00039 0.00031 -0.00016 -0.00056 -0.00016 -0.00010 -0.00017 0.00143 -0.00162 -0.00007 -0.00146 -0.00018 0.00008 0.00126 -0.00160 0.00276 0.01110 -0.00291 -0.00203 0.00244 0.01261 -0.00002 0.00134 -0.00679 0.00632 -0.00440 0.00198 -0.00206 0.00142 0.00024 -0.01681 -0.00336 -0.00132 0.00515 0.00285 0.00665 -0.00970 -0.00282 0.00420 -0.02113 0.00908 -0.06360 -0.06695 -0.06373 -0.06708 0.09765 0.10966 0.09231 0.10433 0.04048 0.04082 0.03922 0.03956 0.04201 0.04573 0.05854 0.06226 -0.04345 -0.05268 -0.05988 -0.06911 2.00370 1.90748 1.90738 2.69214 3.02081 1.82590 1.82728 1.82567 1.82684 1.82684 1.86130 1.86157 3.33157 3.32408 1.82702 3.02480 1.82581 1.82584 1.90862 1.90854 1.89901 1.94992 1.93902 1.83384 1.92443 1.92405 1.86000 1.83484 1.92515 1.94438 1.91326 1.82796 1.93228 1.93256 1.82669 1.91211 3.13346 3.12421 3.16189 3.08365 3.13194 3.10059 3.09885 3.17434 3.13802 3.13922 -1.87729 2.35467 0.21217 -1.83905 -1.32690 0.73060 2.86823 -1.35745 -0.09404 -2.12725 -2.17636 2.07362 -1.68778 2.57551 0.40948 -1.61042 -2.55783 -0.55370 1.64109 -2.63797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000073 0.326422 0.123315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.773681e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 278.7946526562 19 19 19 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) -0.0117476385 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.060417 0.000000 1.009648 1.688497 0.000000 4.693924 3.927790 4.491362 0.000000 3.092915 3.325313 3.671110 6.031567 0.000000 4.993732 4.154870 5.398091 4.842180 7.068390 0.000000 2.607428 3.109699 1.598348 4.600641 4.917435 6.272158 0.000000 3.101698 3.628844 2.145228 4.791049 4.820316 7.051592 0.967022 0.000000 2.485675 1.425522 2.988266 3.216102 4.069956 3.223431 4.154905 4.660512 0.000000 2.969861 1.992105 3.398486 3.416726 4.959817 2.289032 4.440521 5.089124 0.985015 0.000000 3.090983 3.744805 2.147159 5.479181 5.492927 6.714465 0.966805 1.536133 4.873719 5.058279 0.000000 2.973515 1.985230 3.225685 2.277628 4.344507 3.659036 4.107790 4.493815 0.985191 1.579366 4.937841 0.000000 2.610638 3.136189 3.076990 6.131836 0.966789 7.113882 4.262440 4.169397 4.172884 4.990743 4.732179 4.489774 0.000000 3.092194 3.720912 3.633924 7.013417 1.534594 7.533099 4.848905 4.812543 4.801683 5.543004 5.169658 5.248940 0.966852 0.000000 4.241836 3.453741 4.171384 0.966431 5.192661 4.922153 4.527597 4.650069 2.743826 3.198013 5.457184 1.759887 5.383103 6.277490 0.000000 4.986963 4.134295 5.027723 1.529415 5.554138 5.187831 5.473502 5.561095 3.222919 3.671214 6.408702 2.289161 5.890268 6.778082 0.966268 0.000000 4.258263 3.482508 4.560263 4.366566 6.605309 0.966189 5.350418 6.155680 2.746949 1.762233 5.769278 3.181263 6.548408 6.995517 4.478450 4.909783 0.000000 4.198741 3.609540 4.525675 5.144623 6.719382 1.529405 5.347876 6.221804 3.207564 2.287461 5.620224 3.806838 6.564907 6.899781 5.224956 5.731014 0.966154 0.000000 1.009330 1.689903 1.640062 5.138635 2.143218 5.758681 3.103237 3.326882 2.976138 3.656579 3.601349 3.399467 1.601426 2.147391 4.537438 5.195939 5.101434 5.080096 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0855,-.8831,.0045;.174,-.4993,-.3781;1.2271,-.5341,.9413;-1.9867,2.5948,.7107;2.7694,.3776,-2.263;-3.7992,-1.6816,-.6582;1.39,-.0068,2.4413;2.0408,.7067,2.4906;-1.0524,-.0151,-.9199;-1.8057,-.5586,-.5921;1.7306,-.7008,3.0219;-1.2113,.9046,-.6044;3.0836,-.0767,-1.4696;3.5981,-.827,-1.797;-1.3857,2.5642,-.0455;-1.8126,3.1104,-.7186;-3.1177,-1.5653,.0167;-2.8012,-2.4593,.2009;1.8508,-.5715,-.5751; 1.4150078 0.7845505 0.7662942 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= 210 RedAO= T EigKep= 4.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311353989885 -459.311353990 1 4.576639326518e+02 -1.633838048605e+03 4.380693813362e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324523012 LenY= 11324475915 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.21D+01 1.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 6.77D-01 1.19D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.03D-03 1.06D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.08D-05 4.53D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 3.38D-08 2.27D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 4.48D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 2.78D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.047 0.098 58.218 -0.108 -0.612 59.362 56.616 -0.521 55.524 0.368 -1.389 55.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1050.900S Tue Jul 18 23:52:32 2023 -19.17371 -19.15084 -19.15081 -19.14185 -19.14164 -19.13049 -1.07836 -1.03832 -1.03605 -1.03201 -1.02876 -1.01199 -0.57824 -0.57447 -0.55092 -0.55055 -0.54450 -0.54239 -0.54201 -0.44868 -0.43093 -0.41856 -0.41067 -0.40086 -0.38741 -0.35110 -0.34589 -0.33865 -0.33623 -0.33470 0.00501 0.02906 0.03983 0.04119 0.09313 0.09633 0.10132 0.10938 0.11332 0.12226 0.12819 0.12849 0.14041 0.14446 0.15912 0.17021 0.17791 0.18281 0.19020 0.19776 0.20748 0.21147 0.22011 0.23068 0.23714 0.24945 0.25360 0.26324 0.27865 0.28252 0.28926 0.31220 0.31885 0.32986 0.34076 0.34614 0.35698 0.48139 0.48662 0.48777 0.49587 0.50184 0.50717 0.51727 0.53320 0.55459 0.59725 0.63246 0.64416 0.64727 0.89861 0.91133 0.93762 0.94301 0.94547 0.95828 0.96460 0.96546 1.00031 1.00588 1.01194 1.02018 1.02523 1.03266 1.03963 1.05524 1.06456 1.09526 1.15755 1.19830 1.22363 1.24077 1.25475 1.27010 1.27743 1.28109 1.28581 1.32149 1.33397 1.33786 1.36361 1.37562 1.39043 1.40593 1.42886 1.47195 1.56701 1.57097 1.58145 1.59621 1.62973 1.66247 1.67209 1.68408 1.68946 1.71636 1.75422 1.88569 1.91547 1.96474 1.96670 1.96802 1.97398 2.05721 2.06036 2.07841 2.08755 2.12030 2.21889 2.22904 2.24026 2.27213 2.34272 2.52267 2.52835 2.55646 2.55981 2.56251 2.57119 2.59176 2.61580 2.69358 2.75393 2.77473 2.78674 2.80064 3.07966 3.09630 3.10557 3.11026 3.11755 3.12075 3.12468 3.15449 3.15699 3.24648 3.26557 3.27832 3.28344 3.28711 3.29227 3.29861 3.31723 3.50913 3.64888 3.66106 3.67121 3.67852 3.71432 3.84637 3.85033 3.87249 3.87408 3.88522 3.89415 3.91974 4.94517 4.95146 4.96548 4.96743 4.97532 5.10028 5.34076 5.34351 5.36421 5.37901 5.40264 5.58114 5.58375 5.58985 5.59911 5.71583 5.72417 5.81925 49.82403 49.84034 49.85392 49.86766 49.89356 49.92563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.733705 0.545409 0.524229 0.325026 0.334571 0.328886 -0.644494 0.334546 -0.842610 0.451666 0.339555 0.455945 -0.642900 0.337718 -0.645839 0.330842 -0.643038 0.324847 0.519345 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.855278 0.029607 0.065002 0.029389 0.010029 0.010695 1.00000 6.55149429e-01 -4.43929309e-01 -1.76775013e-01 6.10471089e+01 9.84216671e-02 5.82179485e+01 -1.08215568e-01 -6.12452500e-01 5.93620953e+01 -179.5960 -13.4698 -6.9994 -0.0009 -0.0007 -0.0004 3.6696 18.8051 26.0095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -179.0014 9.5915 25.4808 33.8556 44.6492 64.4095 77.3052 86.0770 96.3201 99.7489 120.5166 177.6694 231.5592 241.9942 252.1656 266.8882 277.9409 286.6277 296.6817 340.0873 348.1889 356.9470 381.2600 393.7323 652.6679 767.3007 792.2492 860.0801 923.6789 1041.3160 1344.3571 1589.7392 1592.0335 1595.1916 1599.5914 1627.4675 1706.6321 1712.4766 2016.9358 2895.4234 2982.2445 3387.4899 3403.4210 3769.5951 3771.0390 3772.8675 3778.0675 3846.3739 3846.7537 3850.7716 3855.7288 1.0413 4.6367 4.9077 4.4466 3.8482 3.4495 3.1280 1.7741 1.1910 2.0681 1.0806 4.0387 3.8070 1.1818 3.9491 1.2198 2.9628 1.3211 1.2219 1.6212 1.1080 1.6220 1.4102 1.2023 1.0385 1.0323 1.0409 1.0460 1.0417 1.0507 1.0751 1.0830 1.0824 1.0816 1.0816 1.0689 1.0225 1.0418 1.1484 1.1071 1.0433 1.0491 1.0884 1.0458 1.0456 1.0459 1.0462 1.0822 1.0822 1.0821 1.0818 0.0197 0.0003 0.0019 0.0030 0.0045 0.0084 0.0110 0.0077 0.0065 0.0121 0.0092 0.0751 0.1203 0.0408 0.1480 0.0512 0.1349 0.0639 0.0634 0.1105 0.0791 0.1218 0.1208 0.1098 0.2606 0.3581 0.3849 0.4559 0.5236 0.6713 1.1448 1.6126 1.6164 1.6216 1.6306 1.6681 1.7546 1.8001 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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) 0 1-A -459.311354 6.068E-10 8.792E-5 0.1537562 0.1707051 -459.1406489 -459.1397048 -459.2052188 -3.8244568,9.8499174,-6.0254605,-4.2266767,0.1803064,-0.6498604 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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/ CONF67 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 216 A 210 A 210 320 216 30 30 278.7946526562 19 19 19 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) -0.0117476385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.060417 0.000000 1.009648 1.688497 0.000000 4.693924 3.927790 4.491362 0.000000 3.092915 3.325313 3.671110 6.031567 0.000000 4.993732 4.154870 5.398091 4.842180 7.068390 0.000000 2.607428 3.109699 1.598348 4.600641 4.917435 6.272158 0.000000 3.101698 3.628844 2.145228 4.791049 4.820316 7.051592 0.967022 0.000000 2.485675 1.425522 2.988266 3.216102 4.069956 3.223431 4.154905 4.660512 0.000000 2.969861 1.992105 3.398486 3.416726 4.959817 2.289032 4.440521 5.089124 0.985015 0.000000 3.090983 3.744805 2.147159 5.479181 5.492927 6.714465 0.966805 1.536133 4.873719 5.058279 0.000000 2.973515 1.985230 3.225685 2.277628 4.344507 3.659036 4.107790 4.493815 0.985191 1.579366 4.937841 0.000000 2.610638 3.136189 3.076990 6.131836 0.966789 7.113882 4.262440 4.169397 4.172884 4.990743 4.732179 4.489774 0.000000 3.092194 3.720912 3.633924 7.013417 1.534594 7.533099 4.848905 4.812543 4.801683 5.543004 5.169658 5.248940 0.966852 0.000000 4.241836 3.453741 4.171384 0.966431 5.192661 4.922153 4.527597 4.650069 2.743826 3.198013 5.457184 1.759887 5.383103 6.277490 0.000000 4.986963 4.134295 5.027723 1.529415 5.554138 5.187831 5.473502 5.561095 3.222919 3.671214 6.408702 2.289161 5.890268 6.778082 0.966268 0.000000 4.258263 3.482508 4.560263 4.366566 6.605309 0.966189 5.350418 6.155680 2.746949 1.762233 5.769278 3.181263 6.548408 6.995517 4.478450 4.909783 0.000000 4.198741 3.609540 4.525675 5.144623 6.719382 1.529405 5.347876 6.221804 3.207564 2.287461 5.620224 3.806838 6.564907 6.899781 5.224956 5.731014 0.966154 0.000000 1.009330 1.689903 1.640062 5.138635 2.143218 5.758681 3.103237 3.326882 2.976138 3.656579 3.601349 3.399467 1.601426 2.147391 4.537438 5.195939 5.101434 5.080096 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0855,-.8831,.0045;.174,-.4993,-.3781;1.2271,-.5341,.9413;-1.9867,2.5948,.7107;2.7694,.3776,-2.263;-3.7992,-1.6816,-.6582;1.39,-.0068,2.4413;2.0408,.7067,2.4906;-1.0524,-.0151,-.9199;-1.8057,-.5586,-.5921;1.7306,-.7008,3.0219;-1.2113,.9046,-.6044;3.0836,-.0767,-1.4696;3.5981,-.827,-1.797;-1.3857,2.5642,-.0455;-1.8126,3.1104,-.7186;-3.1177,-1.5653,.0167;-2.8012,-2.4593,.2009;1.8508,-.5715,-.5751; 1.4150078 0.7845505 0.7662942 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= 210 RedAO= T EigKep= 4.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311353989892 -459.311353990 1 4.576639323214e+02 -1.633838048515e+03 4.380693815764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324523012 LenY= 11324475915 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. PT38.100S Tue Jul 18 23:52:37 2023 -19.17371 -19.15084 -19.15081 -19.14185 -19.14164 -19.13049 -1.07836 -1.03832 -1.03605 -1.03201 -1.02876 -1.01199 -0.57824 -0.57447 -0.55092 -0.55055 -0.54450 -0.54239 -0.54201 -0.44868 -0.43093 -0.41856 -0.41067 -0.40086 -0.38741 -0.35110 -0.34589 -0.33865 -0.33623 -0.33470 0.00501 0.02906 0.03983 0.04119 0.09313 0.09633 0.10132 0.10938 0.11332 0.12226 0.12819 0.12849 0.14041 0.14446 0.15912 0.17021 0.17791 0.18281 0.19020 0.19776 0.20748 0.21147 0.22011 0.23068 0.23714 0.24945 0.25360 0.26324 0.27865 0.28252 0.28926 0.31220 0.31885 0.32986 0.34076 0.34614 0.35698 0.48139 0.48662 0.48777 0.49587 0.50184 0.50717 0.51727 0.53320 0.55459 0.59725 0.63246 0.64416 0.64727 0.89861 0.91133 0.93762 0.94301 0.94547 0.95828 0.96460 0.96546 1.00031 1.00588 1.01194 1.02018 1.02523 1.03266 1.03963 1.05524 1.06456 1.09526 1.15755 1.19830 1.22363 1.24077 1.25475 1.27010 1.27743 1.28109 1.28581 1.32149 1.33397 1.33786 1.36361 1.37562 1.39043 1.40593 1.42886 1.47195 1.56701 1.57097 1.58145 1.59621 1.62973 1.66247 1.67209 1.68408 1.68946 1.71636 1.75422 1.88569 1.91547 1.96474 1.96670 1.96802 1.97398 2.05721 2.06036 2.07841 2.08755 2.12030 2.21889 2.22904 2.24026 2.27213 2.34272 2.52267 2.52835 2.55646 2.55981 2.56251 2.57119 2.59176 2.61580 2.69358 2.75393 2.77473 2.78674 2.80064 3.07966 3.09630 3.10557 3.11026 3.11755 3.12075 3.12468 3.15449 3.15699 3.24648 3.26557 3.27832 3.28344 3.28711 3.29227 3.29861 3.31723 3.50913 3.64888 3.66106 3.67121 3.67852 3.71432 3.84637 3.85033 3.87249 3.87408 3.88522 3.89415 3.91974 4.94518 4.95146 4.96548 4.96743 4.97532 5.10028 5.34076 5.34351 5.36421 5.37901 5.40264 5.58114 5.58375 5.58985 5.59911 5.71583 5.72417 5.81925 49.82403 49.84034 49.85392 49.86766 49.89356 49.92563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.733705 0.545409 0.524229 0.325026 0.334571 0.328886 -0.644494 0.334546 -0.842610 0.451666 0.339555 0.455945 -0.642900 0.337718 -0.645839 0.330842 -0.643039 0.324847 0.519345 1.00000 1.6652 -1.1284 -0.4493 2.0611 1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574 13.4102 -6.7136 -6.6966 -4.3877 3.5841 -0.0574 -6.1970 4.8575 13.1062 -51.3016 -25.5793 -31.0531 59.1995 -2.5517 -4.7911 -1.0195 -696.6848 -285.4608 -254.3727 -11.5909 25.2527 -24.5513 -23.2132 19.1000 -26.1877 -64.8666 -69.3208 -99.1059 63.8316 17.8944 -23.6556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 18-Jul-2023 0 Wavefunction basicity/ CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.311354 RMSD=6.836e-10 Dipole=-0.2125129,-0.7770623,0.0924974 Quadrupole=-3.8244567,9.8499173,-6.0254606,-4.226677,0.180306,-0.6498605 PG=C01 [X(H13O6)] 0 -0.1760593839 -1.3050083171 0.4457288414 0 -0.5073662504 -0.3528127518 0.1170283729 0 0.7957946212 -1.2459445596 0.7129382713 0 1.4910376946 2.7888567931 -1.1335042397 0 -0.8389917642 -2.6604438354 -2.2541673831 0 -2.421811147 2.9714160545 1.7130709371 0 2.3179260824 -1.1015900158 1.1787632374 0 2.9201018043 -1.4745336242 0.5204093501 0 -0.9923103838 0.9155431237 -0.3168112184 0 -1.2288645599 1.4719412189 0.4608244453 0 2.4858918917 -1.6027222049 1.9883104029 0 -0.2779903298 1.3940665871 -0.797814055 0 -0.377351149 -3.0402363847 -1.4943478828 0 -0.9146940147 -3.7983778069 -1.2273499225 0 1.0322603984 2.1511015342 -1.6963365919 0 0.6869689985 2.6770726201 -2.4296863482 0 -1.6439125764 2.424490136 1.8841479064 0 -1.9065587872 1.8473404034 2.613098624 0 -0.2635331446 -1.9699749707 -0.3085357471 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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/ CONF67 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 216 A 210 A 210 320 216 30 30 278.7946526562 19 19 19 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) -0.0117476385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.060417 0.000000 1.009648 1.688497 0.000000 4.693924 3.927790 4.491362 0.000000 3.092915 3.325313 3.671110 6.031567 0.000000 4.993732 4.154870 5.398091 4.842180 7.068390 0.000000 2.607428 3.109699 1.598348 4.600641 4.917435 6.272158 0.000000 3.101698 3.628844 2.145228 4.791049 4.820316 7.051592 0.967022 0.000000 2.485675 1.425522 2.988266 3.216102 4.069956 3.223431 4.154905 4.660512 0.000000 2.969861 1.992105 3.398486 3.416726 4.959817 2.289032 4.440521 5.089124 0.985015 0.000000 3.090983 3.744805 2.147159 5.479181 5.492927 6.714465 0.966805 1.536133 4.873719 5.058279 0.000000 2.973515 1.985230 3.225685 2.277628 4.344507 3.659036 4.107790 4.493815 0.985191 1.579366 4.937841 0.000000 2.610638 3.136189 3.076990 6.131836 0.966789 7.113882 4.262440 4.169397 4.172884 4.990743 4.732179 4.489774 0.000000 3.092194 3.720912 3.633924 7.013417 1.534594 7.533099 4.848905 4.812543 4.801683 5.543004 5.169658 5.248940 0.966852 0.000000 4.241836 3.453741 4.171384 0.966431 5.192661 4.922153 4.527597 4.650069 2.743826 3.198013 5.457184 1.759887 5.383103 6.277490 0.000000 4.986963 4.134295 5.027723 1.529415 5.554138 5.187831 5.473502 5.561095 3.222919 3.671214 6.408702 2.289161 5.890268 6.778082 0.966268 0.000000 4.258263 3.482508 4.560263 4.366566 6.605309 0.966189 5.350418 6.155680 2.746949 1.762233 5.769278 3.181263 6.548408 6.995517 4.478450 4.909783 0.000000 4.198741 3.609540 4.525675 5.144623 6.719382 1.529405 5.347876 6.221804 3.207564 2.287461 5.620224 3.806838 6.564907 6.899781 5.224956 5.731014 0.966154 0.000000 1.009330 1.689903 1.640062 5.138635 2.143218 5.758681 3.103237 3.326882 2.976138 3.656579 3.601349 3.399467 1.601426 2.147391 4.537438 5.195939 5.101434 5.080096 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0855,-.8831,.0045;.174,-.4993,-.3781;1.2271,-.5341,.9413;-1.9867,2.5948,.7107;2.7694,.3776,-2.263;-3.7992,-1.6816,-.6582;1.39,-.0068,2.4413;2.0408,.7067,2.4906;-1.0524,-.0151,-.9199;-1.8057,-.5586,-.5921;1.7306,-.7008,3.0219;-1.2113,.9046,-.6044;3.0836,-.0767,-1.4696;3.5981,-.827,-1.797;-1.3857,2.5642,-.0455;-1.8126,3.1104,-.7186;-3.1177,-1.5653,.0167;-2.8012,-2.4593,.2009;1.8508,-.5715,-.5751; 1.4150078 0.7845505 0.7662942 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= 210 RedAO= T EigKep= 4.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311353989892 -459.311353990 1 4.576639323214e+02 -1.633838048515e+03 4.380693815764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324523012 LenY= 11324475915 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. PT205.200S Tue Jul 18 23:53:08 2023 -19.17371 -19.15084 -19.15081 -19.14185 -19.14164 -19.13049 -1.07836 -1.03832 -1.03605 -1.03201 -1.02876 -1.01199 -0.57824 -0.57447 -0.55092 -0.55055 -0.54450 -0.54239 -0.54201 -0.44868 -0.43093 -0.41856 -0.41067 -0.40086 -0.38741 -0.35110 -0.34589 -0.33865 -0.33623 -0.33470 0.00501 0.02906 0.03983 0.04119 0.09313 0.09633 0.10132 0.10938 0.11332 0.12226 0.12819 0.12849 0.14041 0.14446 0.15912 0.17021 0.17791 0.18281 0.19020 0.19776 0.20748 0.21147 0.22011 0.23068 0.23714 0.24945 0.25360 0.26324 0.27865 0.28252 0.28926 0.31220 0.31885 0.32986 0.34076 0.34614 0.35698 0.48139 0.48662 0.48777 0.49587 0.50184 0.50717 0.51727 0.53320 0.55459 0.59725 0.63246 0.64416 0.64727 0.89861 0.91133 0.93762 0.94301 0.94547 0.95828 0.96460 0.96546 1.00031 1.00588 1.01194 1.02018 1.02523 1.03266 1.03963 1.05524 1.06456 1.09526 1.15755 1.19830 1.22363 1.24077 1.25475 1.27010 1.27743 1.28109 1.28581 1.32149 1.33397 1.33786 1.36361 1.37562 1.39043 1.40593 1.42886 1.47195 1.56701 1.57097 1.58145 1.59621 1.62973 1.66247 1.67209 1.68408 1.68946 1.71636 1.75422 1.88569 1.91547 1.96474 1.96670 1.96802 1.97398 2.05721 2.06036 2.07841 2.08755 2.12030 2.21889 2.22904 2.24026 2.27213 2.34272 2.52267 2.52835 2.55646 2.55981 2.56251 2.57119 2.59176 2.61580 2.69358 2.75393 2.77473 2.78674 2.80064 3.07966 3.09630 3.10557 3.11026 3.11755 3.12075 3.12468 3.15449 3.15699 3.24648 3.26557 3.27832 3.28344 3.28711 3.29227 3.29861 3.31723 3.50913 3.64888 3.66106 3.67121 3.67852 3.71432 3.84637 3.85033 3.87249 3.87408 3.88522 3.89415 3.91974 4.94518 4.95146 4.96548 4.96743 4.97532 5.10028 5.34076 5.34351 5.36421 5.37901 5.40264 5.58114 5.58375 5.58985 5.59911 5.71583 5.72417 5.81925 49.82403 49.84034 49.85392 49.86766 49.89356 49.92563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.733705 0.545409 0.524229 0.325026 0.334571 0.328886 -0.644494 0.334546 -0.842610 0.451666 0.339555 0.455945 -0.642900 0.337718 -0.645839 0.330842 -0.643039 0.324847 0.519345 1.00000 1.6652 -1.1284 -0.4493 2.0611 1.2429 -18.8808 -18.8638 -4.3877 3.5841 -0.0574 13.4102 -6.7136 -6.6966 -4.3877 3.5841 -0.0574 -6.1970 4.8575 13.1062 -51.3016 -25.5793 -31.0531 59.1995 -2.5517 -4.7911 -1.0195 -696.6848 -285.4608 -254.3727 -11.5909 25.2527 -24.5513 -23.2132 19.1000 -26.1877 -64.8666 -69.3208 -99.1059 63.8316 17.8944 -23.6556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 18-Jul-2023 0 Wavefunction basicity/ CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.311354 RMSD=6.836e-10 Dipole=-0.2125129,-0.7770623,0.0924974 Quadrupole=-3.8244567,9.8499173,-6.0254606,-4.226677,0.180306,-0.6498605 PG=C01 [X(H13O6)] 0 -0.1760593839 -1.3050083171 0.4457288414 0 -0.5073662504 -0.3528127518 0.1170283729 0 0.7957946212 -1.2459445596 0.7129382713 0 1.4910376946 2.7888567931 -1.1335042397 0 -0.8389917642 -2.6604438354 -2.2541673831 0 -2.421811147 2.9714160545 1.7130709371 0 2.3179260824 -1.1015900158 1.1787632374 0 2.9201018043 -1.4745336242 0.5204093501 0 -0.9923103838 0.9155431237 -0.3168112184 0 -1.2288645599 1.4719412189 0.4608244453 0 2.4858918917 -1.6027222049 1.9883104029 0 -0.2779903298 1.3940665871 -0.797814055 0 -0.377351149 -3.0402363847 -1.4943478828 0 -0.9146940147 -3.7983778069 -1.2273499225 0 1.0322603984 2.1511015342 -1.6963365919 0 0.6869689985 2.6770726201 -2.4296863482 0 -1.6439125764 2.424490136 1.8841479064 0 -1.9065587872 1.8473404034 2.613098624 0 -0.2635331446 -1.9699749707 -0.3085357471 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1761,-1.305,.4457;-.5074,-.3528,.117;.7958,-1.2459,.7129;1.491,2.7889,-1.1335;-.839,-2.6604,-2.2542;-2.4218,2.9714,1.7131;2.3179,-1.1016,1.1788;2.9201,-1.4745,.5204;-.9923,.9155,-.3168;-1.2289,1.4719,.4608;2.4859,-1.6027,1.9883;-.278,1.3941,-.7978;-.3774,-3.0402,-1.4943;-.9147,-3.7984,-1.2273;1.0323,2.1511,-1.6963;.687,2.6771,-2.4297;-1.6439,2.4245,1.8841;-1.9066,1.8473,2.6131;-.2635,-1.97,-.3085; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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/ CONF67 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 387 A 351 A 351 491 387 30 30 278.7946526562 19 19 19 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) -0.0117476385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.060417 0.000000 1.009648 1.688497 0.000000 4.693924 3.927790 4.491362 0.000000 3.092915 3.325313 3.671110 6.031567 0.000000 4.993732 4.154870 5.398091 4.842180 7.068390 0.000000 2.607428 3.109699 1.598348 4.600641 4.917435 6.272158 0.000000 3.101698 3.628844 2.145228 4.791049 4.820316 7.051592 0.967022 0.000000 2.485675 1.425522 2.988266 3.216102 4.069956 3.223431 4.154905 4.660512 0.000000 2.969861 1.992105 3.398486 3.416726 4.959817 2.289032 4.440521 5.089124 0.985015 0.000000 3.090983 3.744805 2.147159 5.479181 5.492927 6.714465 0.966805 1.536133 4.873719 5.058279 0.000000 2.973515 1.985230 3.225685 2.277628 4.344507 3.659036 4.107790 4.493815 0.985191 1.579366 4.937841 0.000000 2.610638 3.136189 3.076990 6.131836 0.966789 7.113882 4.262440 4.169397 4.172884 4.990743 4.732179 4.489774 0.000000 3.092194 3.720912 3.633924 7.013417 1.534594 7.533099 4.848905 4.812543 4.801683 5.543004 5.169658 5.248940 0.966852 0.000000 4.241836 3.453741 4.171384 0.966431 5.192661 4.922153 4.527597 4.650069 2.743826 3.198013 5.457184 1.759887 5.383103 6.277490 0.000000 4.986963 4.134295 5.027723 1.529415 5.554138 5.187831 5.473502 5.561095 3.222919 3.671214 6.408702 2.289161 5.890268 6.778082 0.966268 0.000000 4.258263 3.482508 4.560263 4.366566 6.605309 0.966189 5.350418 6.155680 2.746949 1.762233 5.769278 3.181263 6.548408 6.995517 4.478450 4.909783 0.000000 4.198741 3.609540 4.525675 5.144623 6.719382 1.529405 5.347876 6.221804 3.207564 2.287461 5.620224 3.806838 6.564907 6.899781 5.224956 5.731014 0.966154 0.000000 1.009330 1.689903 1.640062 5.138635 2.143218 5.758681 3.103237 3.326882 2.976138 3.656579 3.601349 3.399467 1.601426 2.147391 4.537438 5.195939 5.101434 5.080096 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0855,-.8831,.0045;.174,-.4993,-.3781;1.2271,-.5341,.9413;-1.9867,2.5948,.7107;2.7694,.3776,-2.263;-3.7992,-1.6816,-.6582;1.39,-.0068,2.4413;2.0408,.7067,2.4906;-1.0524,-.0151,-.9199;-1.8057,-.5586,-.5921;1.7306,-.7008,3.0219;-1.2113,.9046,-.6044;3.0836,-.0767,-1.4696;3.5981,-.827,-1.797;-1.3857,2.5642,-.0455;-1.8126,3.1104,-.7186;-3.1177,-1.5653,.0167;-2.8012,-2.4593,.2009;1.8508,-.5715,-.5751; 1.4150078 0.7845505 0.7662942 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= 351 RedAO= T EigKep= 3.34D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.316384853860 -459.328101312754 -0.011716458894 -459.328148845282 -0.000047532528 -459.328158596659 -0.000009751377 -459.328163883388 -0.000005286729 -459.328163923985 -0.000000040597 -459.328163948350 -0.000000024365 -459.328163948407 -0.000000000057 -459.328163948 8 4.576300520175e+02 -1.633862003945e+03 4.381104073521e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324314220 LenY= 11324164010 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. PT299.300S Tue Jul 18 23:53:46 2023 -19.17334 -19.15053 -19.15050 -19.14154 -19.14134 -19.13039 -1.07756 -1.03731 -1.03507 -1.03099 -1.02770 -1.01103 -0.57729 -0.57359 -0.54982 -0.54943 -0.54355 -0.54126 -0.54090 -0.44864 -0.43103 -0.41867 -0.41091 -0.40117 -0.38786 -0.35150 -0.34621 -0.33908 -0.33659 -0.33488 0.00442 0.02825 0.03878 0.04015 0.09203 0.09396 0.09949 0.10749 0.11144 0.12124 0.12675 0.12723 0.13934 0.14351 0.15828 0.16928 0.17656 0.18177 0.18864 0.19594 0.20446 0.20893 0.21756 0.22871 0.23472 0.24469 0.25055 0.26038 0.27381 0.27943 0.28460 0.30527 0.31111 0.32286 0.33101 0.33815 0.34634 0.46722 0.46979 0.47439 0.47831 0.48223 0.49069 0.49780 0.50445 0.51420 0.52875 0.54740 0.56815 0.57441 0.59489 0.61514 0.61973 0.62906 0.63283 0.65165 0.68118 0.68807 0.70840 0.71578 0.72894 0.74103 0.76834 0.78020 0.79285 0.80811 0.82249 0.84056 0.84287 0.84891 0.85074 0.85365 0.86917 0.88673 0.90774 0.91064 0.92514 0.95504 0.96836 0.97218 0.98492 0.99231 0.99858 1.00872 1.01041 1.01909 1.02571 1.02808 1.03654 1.06607 1.07558 1.09032 1.10871 1.12002 1.12220 1.14902 1.15488 1.16290 1.17117 1.18713 1.19000 1.19717 1.20571 1.20831 1.23375 1.25725 1.28329 1.29013 1.29660 1.31593 1.34133 1.35410 1.40790 1.41465 1.43940 1.44322 1.44463 1.45802 1.47100 1.53324 1.55466 1.55604 1.55851 1.56307 1.57749 1.61374 1.62251 1.63627 1.64172 1.68602 1.69109 1.72705 1.74657 1.76960 1.85350 1.91207 1.94803 1.98872 2.17182 2.20176 2.22113 2.25871 2.29750 2.65016 2.65861 2.68002 2.68692 2.70629 2.71892 2.72517 2.73381 2.80892 2.82702 2.88793 2.91992 2.95668 3.06971 3.07739 3.11269 3.11937 3.12783 3.13532 3.15864 3.15923 3.18874 3.19210 3.21226 3.23343 3.27635 3.30359 3.31009 3.31895 3.33646 3.34542 3.36101 3.36317 3.38528 3.40933 3.42794 3.46102 3.47301 3.49984 3.50505 3.52941 3.55232 3.58336 3.65055 3.65450 3.66056 3.68358 3.88638 3.90236 3.96609 3.97529 3.97624 3.98292 4.00135 4.01568 4.01862 4.02301 4.04650 4.10572 4.16915 4.20181 4.21254 4.21512 4.22717 4.23043 4.24065 4.33541 4.37164 4.40048 4.55053 4.55476 4.55697 4.55903 4.60920 4.72177 4.74733 4.74904 4.75820 4.75993 4.83366 4.86908 4.88422 5.03983 5.05744 5.08037 5.09385 5.09992 5.11035 5.11423 5.12225 5.12976 5.15961 5.18171 5.18478 5.21367 5.21661 5.21831 5.22613 5.25820 5.30057 5.32856 5.37077 5.38832 5.39752 5.41053 5.42147 5.42902 5.44717 5.46066 5.49344 5.52200 5.55966 5.57276 5.57615 5.58033 5.58252 5.58920 5.60533 5.61242 5.66758 5.67232 5.71686 5.71711 5.71790 5.71942 5.79317 5.86274 5.86944 5.89162 6.68933 6.79539 6.88390 6.92811 6.93255 6.97445 6.97574 6.98034 6.98614 6.99148 6.99948 7.02052 7.09236 14.36628 14.36945 14.37205 14.37591 14.37793 14.38197 14.38563 14.38916 14.39644 14.40381 14.40704 14.40947 14.41474 14.42112 14.43992 14.44752 14.46103 14.50190 14.63544 14.63938 14.64259 14.64384 14.68235 14.82105 14.90469 15.03117 15.05120 15.05213 15.06568 15.06622 49.92940 49.95146 49.95447 49.96856 49.99538 50.05483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.890422 0.680899 0.604393 0.303882 0.307028 0.306056 -0.624215 0.306353 -0.967660 0.502475 0.309990 0.510422 -0.625183 0.309309 -0.620403 0.306643 -0.619477 0.303132 0.596781 1.00000 1.7268 -1.0773 -0.3741 2.0693 0.7681 -19.0593 -18.9473 -4.2443 3.3869 -0.1595 13.1810 -6.6465 -6.5345 -4.2443 3.3869 -0.1595 -5.0305 4.6960 13.0811 -49.1629 -24.9297 -30.2606 57.3549 -2.4234 -4.6542 -0.9192 -697.8474 -288.9794 -256.8211 -11.9738 23.9850 -24.1392 -23.7742 18.8845 -26.4866 -70.2044 -73.5079 -99.0003 62.6056 17.5701 -23.4117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 18-Jul-2023 0 Single Point basicity/ CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3281639 RMSD=8.973e-09 Dipole=-0.1716288,-0.79077,0.0897145 Quadrupole=-3.8417424,9.6579488,-5.8162064,-4.1307973,0.2153497,-0.5461666 PG=C01 [X(H13O6)] 0 -0.1760593839 -1.3050083171 0.4457288414 0 -0.5073662504 -0.3528127518 0.1170283729 0 0.7957946212 -1.2459445596 0.7129382713 0 1.4910376946 2.7888567931 -1.1335042397 0 -0.8389917642 -2.6604438354 -2.2541673831 0 -2.421811147 2.9714160545 1.7130709371 0 2.3179260824 -1.1015900158 1.1787632374 0 2.9201018043 -1.4745336242 0.5204093501 0 -0.9923103838 0.9155431237 -0.3168112184 0 -1.2288645599 1.4719412189 0.4608244453 0 2.4858918917 -1.6027222049 1.9883104029 0 -0.2779903298 1.3940665871 -0.797814055 0 -0.377351149 -3.0402363847 -1.4943478828 0 -0.9146940147 -3.7983778069 -1.2273499225 0 1.0322603984 2.1511015342 -1.6963365919 0 0.6869689985 2.6770726201 -2.4296863482 0 -1.6439125764 2.424490136 1.8841479064 0 -1.9065587872 1.8473404034 2.613098624 0 -0.2635331446 -1.9699749707 -0.3085357471