Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF9 gas 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 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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6008,-.8547;1.2604,-2.3367,-.4878;-.582,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187236/Gau-28864.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187236/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF9 gas 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 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 17 14 16 1.6282 0.958 1.8744 1.6912 1.6266 0.9999 0.9784 0.994 1.8909 0.9751 0.9617 1.0013 0.9614 0.9674 0.9587 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 4 4 5 6 6 8 2 1 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 11 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 7 14 16 12 121.4607 77.3043 85.0309 115.976 102.2202 105.3165 122.531 152.1853 87.9046 80.667 102.0057 90.5895 100.6402 100.8669 162.1649 102.1304 101.4542 103.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 1 1 1 7 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 6 6 8 2 6 6 8 2 -1 -1 -1 -1 -2 -2 -2 -2 168.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.2291 173.8631 166.8978 186.0326 169.893 188.9329 180.1476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 5 11 2 3 4 11 2 3 5 11 2 3 4 5 8 11 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 17 17 11 11 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 1 81.5049 -12.133 -171.6795 -92.9177 14.7052 135.5786 -36.6753 -103.6665 -75.6311 165.781 -25.1507 42.5961 -36.0429 146.0001 -110.8269 43.7203 61.7659 -38.3959 59.3313 -43.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 292.6100637283 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= 4.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 26 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00223 0.00295 0.00380 0.00674 0.00863 0.01637 0.01815 0.02237 0.02506 0.02863 0.03032 0.03412 0.03789 0.04026 0.04871 0.05469 0.05651 0.06185 0.07039 0.07949 0.08972 0.09951 0.10509 0.11715 0.12374 0.13133 0.16103 0.16603 0.18229 0.20319 0.23135 0.29831 0.46120 0.49233 0.49896 0.51265 0.52703 0.53870 0.55236 0.55610 0.55798 0.56610 0.59491 0.69971 -2.40150926e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.12100 1.81588 3.49997 3.21706 3.25438 1.89622 1.86085 1.88926 3.58423 1.84906 1.82756 1.88031 1.82180 1.83981 1.81877 1.83291 2.14595 1.33438 1.41931 1.95043 1.83552 1.88855 2.18652 2.55242 1.53051 1.34875 1.81679 1.60142 1.75489 1.77673 2.76551 1.79465 1.77895 1.80228 2.92127 2.96862 3.00389 2.87737 3.18683 2.96978 3.28366 3.11537 1.31895 -0.37409 -3.10049 -1.81057 0.09200 2.21220 -0.80153 -1.93614 -1.26471 2.93202 -0.41105 0.72428 -0.62847 2.48834 -1.92747 0.68277 0.92353 -0.82388 1.09185 -0.73528 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00007 -0.00001 -0.00004 -0.00000 -0.00026 -0.00072 0.00118 0.00001 0.00003 0.00006 0.00129 -0.00009 0.00000 -0.00019 -0.00003 -0.00002 -0.00003 -0.00002 -0.00054 -0.00008 0.00010 0.00030 -0.00005 0.00027 0.00024 -0.00023 0.00000 -0.00016 -0.00078 0.00009 -0.00015 -0.00006 0.00015 0.00002 -0.00011 -0.00002 0.00013 0.00048 0.00007 0.00007 -0.00001 0.00045 -0.00013 0.00001 -0.00063 -0.00063 -0.00026 -0.00049 -0.00097 -0.00150 -0.00131 -0.00129 0.00024 0.00075 0.00071 0.00052 0.00165 0.00179 0.00177 0.00158 0.00052 0.00063 -0.00195 -0.00115 -0.00021 0.00001 -0.00021 -0.00043 -0.00064 0.00000 0.00000 0.00007 0.00007 0.00001 0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00012 0.00013 0.00006 -0.00019 -0.00020 -0.00000 0.00039 -0.00002 0.00022 -0.00051 0.00016 -0.00000 0.00015 -0.00007 0.00003 0.00002 0.00002 0.00010 -0.00035 -0.00020 -0.00028 0.00025 -0.00034 -0.00011 0.00010 0.00070 0.00088 0.00061 0.00091 -0.00000 -0.00000 -0.00009 0.00006 -0.00001 0.00005 -0.00015 0.00007 0.00007 0.00021 -0.00004 0.00030 0.00026 0.00023 -0.00057 -0.00008 -0.00024 0.00001 -0.00047 -0.00114 0.00054 0.00001 0.00003 0.00013 0.00136 -0.00008 0.00001 -0.00013 -0.00005 -0.00001 -0.00002 -0.00002 -0.00059 0.00005 0.00023 0.00036 -0.00024 0.00007 0.00024 0.00016 -0.00002 0.00006 -0.00129 0.00025 -0.00015 0.00009 0.00007 0.00005 -0.00008 0.00000 0.00022 0.00012 -0.00012 -0.00021 0.00023 0.00011 -0.00025 0.00010 0.00008 0.00025 0.00035 0.00042 -0.00097 -0.00150 -0.00140 -0.00123 0.00023 0.00080 0.00056 0.00059 0.00172 0.00200 0.00173 0.00189 0.00078 0.00087 -0.00251 -0.00123 3.12075 1.81590 3.49950 3.21592 3.25492 1.89623 1.86089 1.88940 3.58559 1.84898 1.82757 1.88018 1.82174 1.83979 1.81875 1.83288 2.14536 1.33442 1.41954 1.95079 1.83529 1.88862 2.18677 2.55258 1.53049 1.34881 1.81550 1.60167 1.75474 1.77682 2.76559 1.79470 1.77887 1.80228 2.92149 2.96875 3.00376 2.87716 3.18706 2.96988 3.28341 3.11547 1.31903 -0.37384 -3.10015 -1.81014 0.09103 2.21070 -0.80293 -1.93737 -1.26447 2.93282 -0.41049 0.72487 -0.62675 2.49034 -1.92574 0.68466 0.92431 -0.82301 1.08934 -0.73651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000018 0.001782 0.000659 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.132589e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 17 14 16 1.6516 0.9609 1.8521 1.7024 1.7221 1.0034 0.9847 0.9998 1.8967 0.9785 0.9671 0.995 0.9641 0.9736 0.9624 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 4 4 5 6 6 8 2 1 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 11 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 7 14 16 12 122.954 76.4543 81.3202 111.7516 105.1678 108.206 125.2786 146.2432 87.6918 77.2775 104.0946 91.7548 100.5479 101.7989 158.4523 102.8259 101.9263 103.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 1 1 1 7 1 1 1 2 4 5 6 2 4 5 9 15 13 17 9 15 13 6 6 8 2 6 6 8 -1 -1 -1 -1 -2 -2 -2 167.3765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0894 172.11 164.8611 182.5918 170.1556 188.1399 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 4 5 11 2 3 4 11 2 3 5 11 2 3 4 5 8 11 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 17 17 11 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 75.5705 -21.4337 -177.6452 -103.7378 5.2712 126.7497 -45.9245 -110.9327 -72.4623 167.9925 -23.5517 41.4983 -36.0086 142.5716 -110.4358 39.1199 52.9143 -47.2049 62.5583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0159386663 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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6009,-.8547;1.2604,-2.3367,-.4878;-.5821,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; 0.000000 1.628200 0.000000 0.958030 2.279711 0.000000 1.874377 2.196108 2.278443 0.000000 1.691182 2.243683 2.152643 3.461317 0.000000 3.076238 3.111950 3.983888 2.933512 3.441366 0.000000 2.597951 3.514823 3.276587 3.212089 2.730316 1.890948 0.000000 2.809105 3.585926 3.493646 3.830305 2.326850 2.292860 0.961743 0.000000 2.612101 0.999888 3.258948 2.753481 3.042358 3.348327 4.182748 4.227277 0.000000 2.880865 1.512144 3.462993 2.363407 3.729530 3.443171 4.443331 4.679953 0.961424 0.000000 1.626619 2.759882 2.289046 2.436437 2.147963 2.148772 1.001288 1.511006 3.558883 3.797088 0.000000 3.078993 2.311493 4.005183 2.840812 3.446891 1.523628 3.088029 3.269045 2.128010 2.235859 2.944063 0.000000 2.673963 2.951134 3.124552 4.379758 0.993963 3.844223 3.159571 2.476338 3.562615 4.370821 2.846398 3.843066 0.000000 2.949334 2.690066 3.551709 4.426970 1.519068 3.674877 3.480036 2.828363 3.051522 3.939460 3.208310 3.369803 0.958706 0.000000 2.831745 2.830990 3.241135 0.978437 4.352131 3.143814 3.809541 4.502792 3.106329 2.453794 3.194480 2.956554 5.226792 5.171573 0.000000 3.053904 2.918029 3.682452 1.504223 4.341367 2.391556 3.431242 4.121173 3.066520 2.498247 3.033101 2.285419 5.109887 4.967834 0.964619 0.000000 3.529472 3.117432 4.453119 3.091834 3.960450 0.975099 2.849247 3.177755 3.059210 3.038592 2.961389 0.967377 4.344657 3.980966 3.079804 2.218654 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:-.4399,-.559,-1.1598;.1079,-1.4306,.1017;-.6093,-.9639,-2.0113;1.4092,-.2591,-1.2239;-1.923,-.5895,-.3476;.4685,1.5622,.8746;-.8309,1.9106,-.4543;-1.6484,1.6942,.0037;.5755,-1.7842,.9117;1.4938,-1.7161,.6351;-.629,1.0349,-.8959;.8552,.2363,1.518;-2.6981,-.5326,.2721;-2.3155,-.826,1.1007;2.3517,-.1086,-1.0084;2.2826,.4831,-.2497;1.1053,1.1706,1.5006; 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0.000000 1.651560 0.000000 0.960924 2.318964 0.000000 1.852106 2.173717 2.298911 0.000000 1.702395 2.185679 2.200848 3.401662 0.000000 3.152356 3.093222 4.074544 2.954169 3.389030 0.000000 2.672723 3.493574 3.385395 3.263589 2.667338 1.896694 0.000000 2.847139 3.523303 3.550910 3.843352 2.225824 2.329404 0.967103 0.000000 2.639241 1.003437 3.312167 2.771803 2.932827 3.263909 4.100898 4.093471 0.000000 2.970726 1.527054 3.560237 2.494322 3.683640 3.508403 4.522111 4.695341 0.964053 0.000000 1.722144 2.793112 2.408459 2.477731 2.138366 2.168661 0.995017 1.509190 3.554667 3.926322 0.000000 3.136350 2.279506 4.066171 2.846425 3.373791 1.530490 3.082180 3.259490 2.023407 2.249809 2.977737 0.000000 2.689910 2.889638 3.182029 4.305711 0.999754 3.719609 3.011060 2.279385 3.419567 4.286826 2.783180 3.713613 0.000000 2.999858 2.635934 3.607306 4.388424 1.533955 3.646918 3.438427 2.758303 2.894368 3.833150 3.239527 3.302102 0.962450 0.000000 2.817907 2.801310 3.265759 0.984722 4.285232 3.143089 3.854447 4.516496 3.118509 2.580069 3.224498 2.942469 5.136318 5.116118 0.000000 3.059522 2.875033 3.721891 1.518289 4.259032 2.377990 3.461975 4.131840 3.035557 2.604138 3.051728 2.260193 4.988596 4.897013 0.969932 0.000000 3.567012 3.070528 4.497595 3.051633 3.898574 0.978480 2.852465 3.214233 2.954713 3.051615 2.970203 0.973583 4.231063 3.954441 3.007997 2.132485 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:-.3963,-.6407,-1.2356;.1465,-1.4099,.1214;-.5543,-1.0963,-2.0668;1.4183,-.27,-1.2234;-1.8466,-.6428,-.344;.4134,1.586,.8437;-.9339,1.8607,-.4628;-1.7451,1.5586,-.0316;.5466,-1.6713,1.0037;1.4804,-1.7556,.7793;-.67,1.0358,-.9526;.8224,.2689,1.5073;-2.5992,-.5279,.3039;-2.2409,-.9002,1.1159;2.354,-.0831,-.9803;2.2491,.5196,-.2277;1.0946,1.2005,1.4309; 1.9927660 1.3847166 1.2388996 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= 4.33D-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 -2.63235914e-01 -3.58437846e-01 -2.90693400e-02 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 -0.001287669 0.001694091 -0.000615341 -0.000575722 -0.000453487 -0.001773481 -0.001455947 0.000262992 -0.003103683 -0.000970883 -0.004045211 -0.002831886 -0.001076774 0.002622774 -0.001008962 -0.003155295 -0.002409729 -0.000021954 -0.000140153 0.002135514 0.003036972 0.000219658 -0.004249016 -0.000047380 0.001950467 -0.002086145 0.003238254 0.000686742 0.004061152 -0.000709388 -0.001009179 0.000376709 -0.001166422 0.003691193 -0.001254737 -0.002665529 -0.001858297 -0.003602908 0.001058431 0.004047175 0.000020115 0.000962943 0.000746123 0.003309751 -0.000983482 0.000351263 -0.000006941 0.004812116 -0.000162702 0.003625075 0.001818793 0.004812116 0.002216230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.299119709335 -458.299120564266 -0.000000854931 -458.299120568996 -0.000000004730 -458.299120573717 -0.000000004721 -458.299120574833 -0.000000001116 -458.299120574844 -0.000000000011 -458.299120574857 -0.000000000013 -458.299120575 7 4.568457278933e+02 -1.682617255304e+03 4.735083565669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT7914.200S Tue Jul 18 13:28:25 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 -1.146651 0.403612 0.230933 0.380086 0.413579 0.384495 -0.720625 0.280295 -0.669656 0.249768 0.408850 0.298574 -0.665456 0.237447 -0.672632 0.278911 -0.691529 -1.00000 -18.96814 -18.96768 -18.96420 -18.96175 -18.95115 -18.91856 -0.86436 -0.85582 -0.85234 -0.84372 -0.83740 -0.76892 -0.37759 -0.37360 -0.36939 -0.36415 -0.35389 -0.28194 -0.25598 -0.25115 -0.24567 -0.23272 -0.22041 -0.16943 -0.16707 -0.16044 -0.15733 -0.14927 -0.12622 -0.12462 0.14426 0.18750 0.19049 0.20121 0.23209 0.23741 0.24758 0.25504 0.26117 0.28644 0.28860 0.29769 0.31004 0.31282 0.31623 0.33176 0.34215 0.35083 0.35162 0.36489 0.36670 0.37707 0.38056 0.39367 0.40116 0.41128 0.42130 0.43676 0.44691 0.47337 0.48680 0.54234 0.55327 0.57756 0.60101 0.65880 0.67215 0.67479 0.68294 0.69234 0.70130 0.73424 0.75435 0.76701 0.77505 0.78923 1.07006 1.09047 1.10207 1.10944 1.12793 1.15861 1.15947 1.16240 1.17269 1.17742 1.18551 1.19931 1.21028 1.22842 1.23846 1.24449 1.29169 1.31343 1.37236 1.39403 1.42326 1.44005 1.44385 1.45799 1.49174 1.50826 1.52034 1.53934 1.55765 1.56980 1.58211 1.59426 1.63090 1.65836 1.67943 1.68242 1.70955 1.74656 1.76765 1.80441 1.83570 1.88300 1.89653 1.92055 1.93714 1.96183 2.05921 2.18252 2.19815 2.21290 2.24500 2.31613 2.36343 2.43040 2.47999 2.55734 2.61167 2.62961 2.66263 2.73330 2.75810 2.79039 2.82881 2.85389 2.88551 2.90071 2.91818 2.94071 3.05282 3.22273 3.23946 3.25369 3.26674 3.26890 3.27971 3.28278 3.29315 3.30597 3.31515 3.34325 3.35740 3.42646 3.47316 3.47844 3.49349 3.52433 3.54799 3.81109 3.84025 3.86250 3.88422 3.94211 4.04957 4.05788 4.06601 4.06945 4.09326 4.11855 5.12778 5.13314 5.16464 5.17712 5.20413 5.26145 5.34142 5.48451 5.51193 5.52030 5.54542 5.59694 5.74323 5.77116 5.80169 5.81982 5.85784 5.86059 50.03170 50.04490 50.04819 50.06130 50.07268 50.16930 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 -1.138954 0.396340 0.238096 0.380069 0.402378 0.378104 -0.708707 0.298638 -0.687924 0.254423 0.385993 0.331081 -0.672145 0.246056 -0.687999 0.296840 -0.712288 -1.00000 -3.48858561e-01 -5.89205527e-01 8.12502100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8867 -1.4976 0.2065 1.7526 -65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783 -8.5996 1.5949 7.0047 -2.2380 1.0257 1.2783 8.1348 -9.6368 -10.4686 2.9973 2.4190 16.5705 -17.5978 -9.9726 -6.3246 -7.5766 -888.8734 -468.4166 -307.8518 -29.7946 46.9900 3.9047 23.8278 -4.3234 1.1630 -180.0216 -179.9251 -136.5272 -13.7333 -15.0981 -2.9741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2991206 2.331E-9 2.137E-5 2.9504911,-5.7623292,2.8118381,0.5956733,2.2956635,-2.9022682 C01 [X(H11O6)] 0.4021143 -0.2831421 -0.4833235 0.000013103 -0.000025115 0.000054726 0.000041216 0.000020475 0.000008552 0.000012976 0.000006349 0.000000121 -0.000003733 -0.000022919 -0.000013897 -0.000038737 0.000044582 -0.000014374 0.000029858 -0.000006899 0.000007138 -0.000024733 0.000020141 0.000011683 0.000027583 0.000010959 0.000005276 -0.000043606 0.000023852 -0.000006236 0.000003637 -0.000030031 -0.000002546 -0.000017297 -0.000027430 -0.000051594 -0.000019239 -0.000014791 0.000009434 0.000024468 -0.000003894 0.000011659 -0.000013414 -0.000009226 -0.000006185 -0.000005808 0.000018990 -0.000003378 0.000001949 -0.000007787 0.000000496 0.000011778 0.000002743 -0.000010876 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF9 gas 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; Optimization acidity/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 17 14 16 1.6516 0.9609 1.8521 1.7024 1.7221 1.0034 0.9847 0.9998 1.8967 0.9785 0.9671 0.995 0.9641 0.9736 0.9624 0.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 4 4 5 6 6 8 2 1 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 11 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 7 14 16 12 122.954 76.4543 81.3202 111.7516 105.1678 108.206 125.2786 146.2432 87.6918 77.2775 104.0946 91.7548 100.5479 101.7989 158.4523 102.8259 101.9263 103.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 7 1 1 1 7 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 6 6 8 2 6 6 8 2 -1 -1 -1 -1 -2 -2 -2 -2 167.3765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0894 172.11 164.8611 182.5918 170.1556 188.1399 178.4973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 5 11 2 3 4 11 2 3 5 11 2 3 4 5 8 11 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 17 17 11 11 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 1 75.5705 -21.4337 -177.6452 -103.7378 5.2712 126.7497 -45.9245 -110.9327 -72.4623 167.9925 -23.5517 41.4983 -36.0086 142.5716 -110.4358 39.1199 52.9143 -47.2049 62.5583 -42.1282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00122 0.00188 0.00284 0.00405 0.00601 0.00738 0.00795 0.00902 0.01027 0.01254 0.01484 0.01556 0.02116 0.02387 0.02508 0.02601 0.02690 0.02923 0.03279 0.03543 0.03714 0.04773 0.05829 0.06875 0.08113 0.10081 0.12954 0.13664 0.14357 0.17044 0.20616 0.32675 0.40934 0.41512 0.41978 0.46368 0.47265 0.48993 0.50687 0.51788 0.53132 0.53767 0.53809 0.73733 Angle between quadratic step and forces= 71.67 degrees. 1 2 3 0.00172561 0.00000265 0.00000000 0.00000374 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.12100 1.81588 3.49997 3.21706 3.25438 1.89622 1.86085 1.88926 3.58423 1.84906 1.82756 1.88031 1.82180 1.83981 1.81877 1.83291 2.14595 1.33438 1.41931 1.95043 1.83552 1.88855 2.18652 2.55242 1.53051 1.34875 1.81679 1.60142 1.75489 1.77673 2.76551 1.79465 1.77895 1.80228 2.92127 2.96862 3.00389 2.87737 3.18683 2.96978 3.28366 3.11537 1.31895 -0.37409 -3.10049 -1.81057 0.09200 2.21220 -0.80153 -1.93614 -1.26471 2.93202 -0.41105 0.72428 -0.62847 2.48834 -1.92747 0.68277 0.92353 -0.82388 1.09185 -0.73528 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00007 -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 0.00061 0.00001 -0.00152 -0.00325 0.00086 -0.00017 0.00010 0.00040 0.00128 -0.00007 0.00006 -0.00010 -0.00006 -0.00002 -0.00006 -0.00002 -0.00189 0.00021 0.00177 0.00139 -0.00050 -0.00016 0.00053 0.00080 -0.00054 -0.00015 -0.00211 0.00069 -0.00025 0.00001 -0.00137 0.00028 -0.00007 0.00008 0.00014 0.00017 0.00021 0.00037 0.00041 0.00009 -0.00086 -0.00032 0.00001 0.00018 0.00105 0.00122 -0.00201 -0.00334 -0.00475 -0.00276 0.00051 0.00239 0.00348 0.00209 0.00179 0.00292 0.00200 0.00325 0.00091 0.00097 -0.00375 -0.00172 0.00061 0.00001 -0.00152 -0.00325 0.00086 -0.00017 0.00010 0.00040 0.00128 -0.00007 0.00006 -0.00010 -0.00006 -0.00002 -0.00006 -0.00002 -0.00189 0.00021 0.00177 0.00139 -0.00050 -0.00016 0.00053 0.00080 -0.00054 -0.00015 -0.00211 0.00069 -0.00025 0.00001 -0.00137 0.00028 -0.00007 0.00008 0.00014 0.00017 0.00021 0.00037 0.00041 0.00009 -0.00086 -0.00032 0.00001 0.00018 0.00104 0.00122 -0.00201 -0.00334 -0.00476 -0.00276 0.00051 0.00239 0.00348 0.00209 0.00179 0.00293 0.00200 0.00325 0.00091 0.00097 -0.00375 -0.00172 3.12161 1.81590 3.49845 3.21382 3.25524 1.89605 1.86096 1.88966 3.58551 1.84899 1.82762 1.88021 1.82174 1.83979 1.81870 1.83289 2.14406 1.33459 1.42108 1.95182 1.83502 1.88839 2.18705 2.55323 1.52997 1.34860 1.81468 1.60211 1.75465 1.77674 2.76414 1.79493 1.77888 1.80236 2.92141 2.96880 3.00409 2.87774 3.18724 2.96987 3.28280 3.11504 1.31896 -0.37391 -3.09945 -1.80934 0.08999 2.20886 -0.80629 -1.93890 -1.26419 2.93441 -0.40758 0.72637 -0.62668 2.49127 -1.92546 0.68602 0.92444 -0.82291 1.08809 -0.73699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000018 0.005172 0.001726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770898e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 293.9800969767 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) -0.0160467081 0.000000 1.651560 0.000000 0.960924 2.318964 0.000000 1.852106 2.173717 2.298911 0.000000 1.702395 2.185679 2.200848 3.401662 0.000000 3.152356 3.093222 4.074544 2.954169 3.389030 0.000000 2.672723 3.493574 3.385395 3.263589 2.667338 1.896694 0.000000 2.847139 3.523303 3.550910 3.843352 2.225824 2.329404 0.967103 0.000000 2.639241 1.003437 3.312167 2.771803 2.932827 3.263909 4.100898 4.093471 0.000000 2.970726 1.527054 3.560237 2.494322 3.683640 3.508403 4.522111 4.695341 0.964053 0.000000 1.722144 2.793112 2.408459 2.477731 2.138366 2.168661 0.995017 1.509190 3.554667 3.926322 0.000000 3.136350 2.279506 4.066171 2.846425 3.373791 1.530490 3.082180 3.259490 2.023407 2.249809 2.977737 0.000000 2.689910 2.889638 3.182029 4.305711 0.999754 3.719609 3.011060 2.279385 3.419567 4.286826 2.783180 3.713613 0.000000 2.999858 2.635934 3.607306 4.388424 1.533955 3.646918 3.438427 2.758303 2.894368 3.833150 3.239527 3.302102 0.962450 0.000000 2.817907 2.801310 3.265759 0.984722 4.285232 3.143089 3.854447 4.516496 3.118509 2.580069 3.224498 2.942469 5.136318 5.116118 0.000000 3.059522 2.875033 3.721891 1.518289 4.259032 2.377990 3.461975 4.131840 3.035557 2.604138 3.051728 2.260193 4.988596 4.897013 0.969932 0.000000 3.567012 3.070528 4.497595 3.051633 3.898574 0.978480 2.852465 3.214233 2.954713 3.051615 2.970203 0.973583 4.231063 3.954441 3.007997 2.132485 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:-.3963,-.6407,-1.2356;.1465,-1.4099,.1214;-.5543,-1.0963,-2.0668;1.4183,-.27,-1.2234;-1.8466,-.6428,-.344;.4134,1.586,.8437;-.9339,1.8607,-.4628;-1.7451,1.5586,-.0316;.5466,-1.6713,1.0037;1.4804,-1.7556,.7793;-.67,1.0358,-.9526;.8224,.2689,1.5073;-2.5992,-.5279,.3039;-2.2409,-.9002,1.1159;2.354,-.0831,-.9803;2.2491,.5196,-.2277;1.0946,1.2005,1.4309; 1.9927660 1.3847166 1.2388996 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= 4.33D-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 -458.299120574851 -458.299120575 1 4.568457321247e+02 -1.682617255510e+03 4.735083525413e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 3.20D+01 1.57D+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= 2.34D+00 2.53D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.55D-02 2.40D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 8.61D-05 1.09D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.37D-07 7.71D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.31D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.59D-14 4.27D-08. 2 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.19D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.021 -0.535 57.036 -0.232 -0.170 56.321 68.847 -0.801 66.501 -0.040 0.250 68.914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2183.300S Tue Jul 18 13:33:06 2023 -18.96814 -18.96768 -18.96420 -18.96175 -18.95115 -18.91856 -0.86436 -0.85582 -0.85234 -0.84372 -0.83740 -0.76892 -0.37759 -0.37360 -0.36939 -0.36415 -0.35389 -0.28194 -0.25598 -0.25115 -0.24567 -0.23272 -0.22041 -0.16943 -0.16707 -0.16044 -0.15733 -0.14927 -0.12622 -0.12462 0.14426 0.18750 0.19049 0.20121 0.23209 0.23741 0.24758 0.25504 0.26117 0.28644 0.28860 0.29769 0.31004 0.31282 0.31623 0.33176 0.34215 0.35083 0.35162 0.36489 0.36670 0.37707 0.38056 0.39367 0.40116 0.41128 0.42130 0.43676 0.44691 0.47337 0.48680 0.54234 0.55327 0.57756 0.60101 0.65880 0.67215 0.67479 0.68294 0.69234 0.70130 0.73424 0.75435 0.76701 0.77505 0.78923 1.07006 1.09047 1.10207 1.10944 1.12793 1.15861 1.15947 1.16240 1.17269 1.17742 1.18551 1.19931 1.21028 1.22842 1.23846 1.24449 1.29169 1.31343 1.37236 1.39403 1.42326 1.44005 1.44385 1.45799 1.49174 1.50826 1.52034 1.53934 1.55765 1.56980 1.58211 1.59426 1.63090 1.65836 1.67943 1.68242 1.70955 1.74656 1.76765 1.80441 1.83570 1.88300 1.89653 1.92055 1.93714 1.96183 2.05921 2.18252 2.19815 2.21290 2.24500 2.31613 2.36343 2.43040 2.47999 2.55734 2.61167 2.62961 2.66263 2.73330 2.75810 2.79039 2.82881 2.85389 2.88551 2.90071 2.91818 2.94071 3.05282 3.22273 3.23946 3.25369 3.26674 3.26890 3.27971 3.28278 3.29315 3.30597 3.31515 3.34325 3.35740 3.42646 3.47316 3.47844 3.49349 3.52433 3.54799 3.81109 3.84025 3.86250 3.88422 3.94211 4.04957 4.05788 4.06601 4.06945 4.09326 4.11855 5.12778 5.13314 5.16464 5.17712 5.20413 5.26145 5.34142 5.48451 5.51193 5.52030 5.54542 5.59694 5.74323 5.77116 5.80169 5.81982 5.85784 5.86059 50.03170 50.04490 50.04819 50.06130 50.07268 50.16930 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 -1.138954 0.396340 0.238096 0.380069 0.402378 0.378104 -0.708707 0.298638 -0.687924 0.254423 0.385993 0.331081 -0.672145 0.246056 -0.687999 0.296840 -0.712288 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900858 -0.024076 -0.037162 -0.023710 -0.011091 -0.003103 -1.00000 -3.48858738e-01 -5.89205527e-01 8.12500413e-02 6.00209494e+01 -5.34618384e-01 5.70363383e+01 -2.31762178e-01 -1.69698858e-01 5.63210150e+01 -2.0781 0.0002 0.0010 0.0015 2.9958 4.1173 44.5854 54.9853 67.5833 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 44.5849 54.9847 67.5828 103.3433 109.0061 122.9672 148.8936 175.6379 209.1490 248.4729 289.7716 299.0020 321.1878 376.8191 414.9218 432.4316 492.3372 511.4874 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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) 0 1-A -458.2991206 1.803E-9 2.137E-5 0.1378292 0.1513855 -458.1477351 -458.1467909 -458.2005248 2.9504926,-5.7623301,2.8118376,0.5956735,2.2956627,-2.9022693 C01 [X(H11O6)] 0.4021142 -0.2831422 -0.4833237 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-0.000030031 -0.000002545 -0.000017309 -0.000027451 -0.000051560 -0.000019212 -0.000014791 0.000009393 0.000024463 -0.000003898 0.000011656 -0.000013406 -0.000009223 -0.000006182 -0.000005810 0.000018999 -0.000003382 0.000001952 -0.000007789 0.000000506 0.000011790 0.000002776 -0.000010829 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; 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 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 293.9800969767 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) -0.0160467081 0.000000 1.651560 0.000000 0.960924 2.318964 0.000000 1.852106 2.173717 2.298911 0.000000 1.702395 2.185679 2.200848 3.401662 0.000000 3.152356 3.093222 4.074544 2.954169 3.389030 0.000000 2.672723 3.493574 3.385395 3.263589 2.667338 1.896694 0.000000 2.847139 3.523303 3.550910 3.843352 2.225824 2.329404 0.967103 0.000000 2.639241 1.003437 3.312167 2.771803 2.932827 3.263909 4.100898 4.093471 0.000000 2.970726 1.527054 3.560237 2.494322 3.683640 3.508403 4.522111 4.695341 0.964053 0.000000 1.722144 2.793112 2.408459 2.477731 2.138366 2.168661 0.995017 1.509190 3.554667 3.926322 0.000000 3.136350 2.279506 4.066171 2.846425 3.373791 1.530490 3.082180 3.259490 2.023407 2.249809 2.977737 0.000000 2.689910 2.889638 3.182029 4.305711 0.999754 3.719609 3.011060 2.279385 3.419567 4.286826 2.783180 3.713613 0.000000 2.999858 2.635934 3.607306 4.388424 1.533955 3.646918 3.438427 2.758303 2.894368 3.833150 3.239527 3.302102 0.962450 0.000000 2.817907 2.801310 3.265759 0.984722 4.285232 3.143089 3.854447 4.516496 3.118509 2.580069 3.224498 2.942469 5.136318 5.116118 0.000000 3.059522 2.875033 3.721891 1.518289 4.259032 2.377990 3.461975 4.131840 3.035557 2.604138 3.051728 2.260193 4.988596 4.897013 0.969932 0.000000 3.567012 3.070528 4.497595 3.051633 3.898574 0.978480 2.852465 3.214233 2.954713 3.051615 2.970203 0.973583 4.231063 3.954441 3.007997 2.132485 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:-.3963,-.6407,-1.2356;.1465,-1.4099,.1214;-.5543,-1.0963,-2.0668;1.4183,-.27,-1.2234;-1.8466,-.6428,-.344;.4134,1.586,.8437;-.9339,1.8607,-.4628;-1.7451,1.5586,-.0316;.5466,-1.6713,1.0037;1.4804,-1.7556,.7793;-.67,1.0358,-.9526;.8224,.2689,1.5073;-2.5992,-.5279,.3039;-2.2409,-.9002,1.1159;2.354,-.0831,-.9803;2.2491,.5196,-.2277;1.0946,1.2005,1.4309; 1.9927660 1.3847166 1.2388996 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= 4.33D-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 -458.299120574847 -458.299120575 1 4.568457252957e+02 -1.682617253317e+03 4.735083571782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT36.200S Tue Jul 18 13:33:10 2023 -18.96814 -18.96768 -18.96420 -18.96175 -18.95115 -18.91856 -0.86436 -0.85582 -0.85234 -0.84372 -0.83740 -0.76892 -0.37759 -0.37360 -0.36939 -0.36415 -0.35389 -0.28194 -0.25598 -0.25115 -0.24567 -0.23272 -0.22041 -0.16943 -0.16707 -0.16044 -0.15733 -0.14927 -0.12622 -0.12462 0.14426 0.18750 0.19049 0.20121 0.23209 0.23741 0.24758 0.25504 0.26117 0.28644 0.28860 0.29769 0.31004 0.31282 0.31623 0.33176 0.34215 0.35083 0.35162 0.36489 0.36670 0.37707 0.38056 0.39367 0.40116 0.41128 0.42130 0.43676 0.44691 0.47337 0.48680 0.54234 0.55327 0.57756 0.60101 0.65880 0.67215 0.67479 0.68294 0.69234 0.70130 0.73424 0.75435 0.76701 0.77505 0.78923 1.07006 1.09047 1.10207 1.10944 1.12793 1.15861 1.15947 1.16240 1.17269 1.17742 1.18551 1.19931 1.21028 1.22842 1.23846 1.24449 1.29169 1.31343 1.37236 1.39403 1.42326 1.44005 1.44385 1.45799 1.49174 1.50826 1.52034 1.53934 1.55765 1.56980 1.58211 1.59426 1.63090 1.65836 1.67943 1.68242 1.70955 1.74656 1.76765 1.80441 1.83570 1.88300 1.89653 1.92055 1.93714 1.96183 2.05921 2.18252 2.19815 2.21290 2.24500 2.31613 2.36343 2.43040 2.47999 2.55734 2.61167 2.62961 2.66263 2.73330 2.75810 2.79039 2.82881 2.85389 2.88551 2.90071 2.91818 2.94071 3.05282 3.22273 3.23946 3.25369 3.26674 3.26890 3.27971 3.28278 3.29315 3.30597 3.31515 3.34325 3.35740 3.42646 3.47316 3.47844 3.49349 3.52433 3.54799 3.81109 3.84025 3.86250 3.88422 3.94211 4.04957 4.05788 4.06601 4.06945 4.09326 4.11855 5.12778 5.13314 5.16464 5.17712 5.20413 5.26145 5.34142 5.48451 5.51193 5.52030 5.54542 5.59694 5.74323 5.77116 5.80169 5.81982 5.85784 5.86059 50.03170 50.04490 50.04819 50.06130 50.07268 50.16930 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 -1.138954 0.396340 0.238096 0.380069 0.402378 0.378104 -0.708707 0.298638 -0.687924 0.254423 0.385993 0.331080 -0.672145 0.246056 -0.687999 0.296840 -0.712287 -1.00000 -0.8867 -1.4976 0.2065 1.7526 -65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783 -8.5996 1.5948 7.0047 -2.2380 1.0257 1.2783 8.1348 -9.6368 -10.4686 2.9973 2.4190 16.5705 -17.5978 -9.9726 -6.3246 -7.5766 -888.8734 -468.4167 -307.8518 -29.7946 46.9901 3.9047 23.8278 -4.3234 1.1630 -180.0216 -179.9251 -136.5272 -13.7333 -15.0981 -2.9741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991206 RMSD=3.005e-09 Dipole=0.4021144,-0.283142,-0.4833235 Quadrupole=2.9504903,-5.7623287,2.8118384,0.5956734,2.2956642,-2.9022675 PG=C01 [X(H11O6)] 0 -0.6124155364 -0.0992457098 -1.3090720127 0 0.9622270717 0.2941180493 -1.0034291902 0 -1.0009257399 -0.0565704982 -2.1869175791 0 -0.7171160847 1.627814847 -0.6483171999 0 0.0039178688 -1.6689354271 -1.0759274198 0 -0.2781137714 0.0669261548 1.8210997362 0 -1.5607913887 -1.0614135964 0.9970638371 0 -1.0858674353 -1.8913020439 0.8520802237 0 1.8433456196 0.5669967536 -0.6083941873 0 1.7750648376 1.5285634472 -0.6195900849 0 -1.4283736161 -0.6193647549 0.1155216771 0 1.0747543841 0.5144091625 1.2626152583 0 0.3993462347 -2.5292601357 -0.755012626 0 1.2899742273 -2.2717779467 -0.4965665949 0 -0.5814789048 2.4786611913 -0.1715148799 0 -0.3609954418 2.1743978547 0.7226771858 0 0.4628464253 0.6799841286 2.0015451174 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 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 293.9800969767 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) -0.0160467081 0.000000 1.651560 0.000000 0.960924 2.318964 0.000000 1.852106 2.173717 2.298911 0.000000 1.702395 2.185679 2.200848 3.401662 0.000000 3.152356 3.093222 4.074544 2.954169 3.389030 0.000000 2.672723 3.493574 3.385395 3.263589 2.667338 1.896694 0.000000 2.847139 3.523303 3.550910 3.843352 2.225824 2.329404 0.967103 0.000000 2.639241 1.003437 3.312167 2.771803 2.932827 3.263909 4.100898 4.093471 0.000000 2.970726 1.527054 3.560237 2.494322 3.683640 3.508403 4.522111 4.695341 0.964053 0.000000 1.722144 2.793112 2.408459 2.477731 2.138366 2.168661 0.995017 1.509190 3.554667 3.926322 0.000000 3.136350 2.279506 4.066171 2.846425 3.373791 1.530490 3.082180 3.259490 2.023407 2.249809 2.977737 0.000000 2.689910 2.889638 3.182029 4.305711 0.999754 3.719609 3.011060 2.279385 3.419567 4.286826 2.783180 3.713613 0.000000 2.999858 2.635934 3.607306 4.388424 1.533955 3.646918 3.438427 2.758303 2.894368 3.833150 3.239527 3.302102 0.962450 0.000000 2.817907 2.801310 3.265759 0.984722 4.285232 3.143089 3.854447 4.516496 3.118509 2.580069 3.224498 2.942469 5.136318 5.116118 0.000000 3.059522 2.875033 3.721891 1.518289 4.259032 2.377990 3.461975 4.131840 3.035557 2.604138 3.051728 2.260193 4.988596 4.897013 0.969932 0.000000 3.567012 3.070528 4.497595 3.051633 3.898574 0.978480 2.852465 3.214233 2.954713 3.051615 2.970203 0.973583 4.231063 3.954441 3.007997 2.132485 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:-.3963,-.6407,-1.2356;.1465,-1.4099,.1214;-.5543,-1.0963,-2.0668;1.4183,-.27,-1.2234;-1.8466,-.6428,-.344;.4134,1.586,.8437;-.9339,1.8607,-.4628;-1.7451,1.5586,-.0316;.5466,-1.6713,1.0037;1.4804,-1.7556,.7793;-.67,1.0358,-.9526;.8224,.2689,1.5073;-2.5992,-.5279,.3039;-2.2409,-.9002,1.1159;2.354,-.0831,-.9803;2.2491,.5196,-.2277;1.0946,1.2005,1.4309; 1.9927660 1.3847166 1.2388996 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= 4.33D-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 -458.299120574847 -458.299120575 1 4.568457252957e+02 -1.682617253317e+03 4.735083571782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT424.500S Tue Jul 18 13:34:13 2023 -18.96814 -18.96768 -18.96420 -18.96175 -18.95115 -18.91856 -0.86436 -0.85582 -0.85234 -0.84372 -0.83740 -0.76892 -0.37759 -0.37360 -0.36939 -0.36415 -0.35389 -0.28194 -0.25598 -0.25115 -0.24567 -0.23272 -0.22041 -0.16943 -0.16707 -0.16044 -0.15733 -0.14927 -0.12622 -0.12462 0.14426 0.18750 0.19049 0.20121 0.23209 0.23741 0.24758 0.25504 0.26117 0.28644 0.28860 0.29769 0.31004 0.31282 0.31623 0.33176 0.34215 0.35083 0.35162 0.36489 0.36670 0.37707 0.38056 0.39367 0.40116 0.41128 0.42130 0.43676 0.44691 0.47337 0.48680 0.54234 0.55327 0.57756 0.60101 0.65880 0.67215 0.67479 0.68294 0.69234 0.70130 0.73424 0.75435 0.76701 0.77505 0.78923 1.07006 1.09047 1.10207 1.10944 1.12793 1.15861 1.15947 1.16240 1.17269 1.17742 1.18551 1.19931 1.21028 1.22842 1.23846 1.24449 1.29169 1.31343 1.37236 1.39403 1.42326 1.44005 1.44385 1.45799 1.49174 1.50826 1.52034 1.53934 1.55765 1.56980 1.58211 1.59426 1.63090 1.65836 1.67943 1.68242 1.70955 1.74656 1.76765 1.80441 1.83570 1.88300 1.89653 1.92055 1.93714 1.96183 2.05921 2.18252 2.19815 2.21290 2.24500 2.31613 2.36343 2.43040 2.47999 2.55734 2.61167 2.62961 2.66263 2.73330 2.75810 2.79039 2.82881 2.85389 2.88551 2.90071 2.91818 2.94071 3.05282 3.22273 3.23946 3.25369 3.26674 3.26890 3.27971 3.28278 3.29315 3.30597 3.31515 3.34325 3.35740 3.42646 3.47316 3.47844 3.49349 3.52433 3.54799 3.81109 3.84025 3.86250 3.88422 3.94211 4.04957 4.05788 4.06601 4.06945 4.09326 4.11855 5.12778 5.13314 5.16464 5.17712 5.20413 5.26145 5.34142 5.48451 5.51193 5.52030 5.54542 5.59694 5.74323 5.77116 5.80169 5.81982 5.85784 5.86059 50.03170 50.04490 50.04819 50.06130 50.07268 50.16930 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 -1.138954 0.396340 0.238096 0.380069 0.402378 0.378104 -0.708707 0.298638 -0.687924 0.254423 0.385993 0.331080 -0.672145 0.246056 -0.687999 0.296840 -0.712287 -1.00000 -0.8867 -1.4976 0.2065 1.7526 -65.8837 -55.6893 -50.2794 -2.2380 1.0257 1.2783 -8.5996 1.5948 7.0047 -2.2380 1.0257 1.2783 8.1348 -9.6368 -10.4686 2.9973 2.4190 16.5705 -17.5978 -9.9726 -6.3246 -7.5766 -888.8734 -468.4167 -307.8518 -29.7946 46.9901 3.9047 23.8278 -4.3234 1.1630 -180.0216 -179.9251 -136.5272 -13.7333 -15.0981 -2.9741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991206 RMSD=3.005e-09 Dipole=0.4021144,-0.283142,-0.4833235 Quadrupole=2.9504903,-5.7623287,2.8118384,0.5956734,2.2956642,-2.9022675 PG=C01 [X(H11O6)] 0 -0.6124155364 -0.0992457098 -1.3090720127 0 0.9622270717 0.2941180493 -1.0034291902 0 -1.0009257399 -0.0565704982 -2.1869175791 0 -0.7171160847 1.627814847 -0.6483171999 0 0.0039178688 -1.6689354271 -1.0759274198 0 -0.2781137714 0.0669261548 1.8210997362 0 -1.5607913887 -1.0614135964 0.9970638371 0 -1.0858674353 -1.8913020439 0.8520802237 0 1.8433456196 0.5669967536 -0.6083941873 0 1.7750648376 1.5285634472 -0.6195900849 0 -1.4283736161 -0.6193647549 0.1155216771 0 1.0747543841 0.5144091625 1.2626152583 0 0.3993462347 -2.5292601357 -0.755012626 0 1.2899742273 -2.2717779467 -0.4965665949 0 -0.5814789048 2.4786611913 -0.1715148799 0 -0.3609954418 2.1743978547 0.7226771858 0 0.4628464253 0.6799841286 2.0015451174 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 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:-.6124,-.0992,-1.3091;.9622,.2941,-1.0034;-1.0009,-.0566,-2.1869;-.7171,1.6278,-.6483;.0039,-1.6689,-1.0759;-.2781,.0669,1.8211;-1.5608,-1.0614,.9971;-1.0859,-1.8913,.8521;1.8433,.567,-.6084;1.7751,1.5286,-.6196;-1.4284,-.6194,.1155;1.0748,.5144,1.2626;.3993,-2.5293,-.755;1.29,-2.2718,-.4966;-.5815,2.4787,-.1715;-.361,2.1744,.7227;.4628,.68,2.0015; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 293.9800969767 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) -0.0160467081 0.000000 1.651560 0.000000 0.960924 2.318964 0.000000 1.852106 2.173717 2.298911 0.000000 1.702395 2.185679 2.200848 3.401662 0.000000 3.152356 3.093222 4.074544 2.954169 3.389030 0.000000 2.672723 3.493574 3.385395 3.263589 2.667338 1.896694 0.000000 2.847139 3.523303 3.550910 3.843352 2.225824 2.329404 0.967103 0.000000 2.639241 1.003437 3.312167 2.771803 2.932827 3.263909 4.100898 4.093471 0.000000 2.970726 1.527054 3.560237 2.494322 3.683640 3.508403 4.522111 4.695341 0.964053 0.000000 1.722144 2.793112 2.408459 2.477731 2.138366 2.168661 0.995017 1.509190 3.554667 3.926322 0.000000 3.136350 2.279506 4.066171 2.846425 3.373791 1.530490 3.082180 3.259490 2.023407 2.249809 2.977737 0.000000 2.689910 2.889638 3.182029 4.305711 0.999754 3.719609 3.011060 2.279385 3.419567 4.286826 2.783180 3.713613 0.000000 2.999858 2.635934 3.607306 4.388424 1.533955 3.646918 3.438427 2.758303 2.894368 3.833150 3.239527 3.302102 0.962450 0.000000 2.817907 2.801310 3.265759 0.984722 4.285232 3.143089 3.854447 4.516496 3.118509 2.580069 3.224498 2.942469 5.136318 5.116118 0.000000 3.059522 2.875033 3.721891 1.518289 4.259032 2.377990 3.461975 4.131840 3.035557 2.604138 3.051728 2.260193 4.988596 4.897013 0.969932 0.000000 3.567012 3.070528 4.497595 3.051633 3.898574 0.978480 2.852465 3.214233 2.954713 3.051615 2.970203 0.973583 4.231063 3.954441 3.007997 2.132485 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:-.3963,-.6407,-1.2356;.1465,-1.4099,.1214;-.5543,-1.0963,-2.0668;1.4183,-.27,-1.2234;-1.8466,-.6428,-.344;.4134,1.586,.8437;-.9339,1.8607,-.4628;-1.7451,1.5586,-.0316;.5466,-1.6713,1.0037;1.4804,-1.7556,.7793;-.67,1.0358,-.9526;.8224,.2689,1.5073;-2.5992,-.5279,.3039;-2.2409,-.9002,1.1159;2.354,-.0831,-.9803;2.2491,.5196,-.2277;1.0946,1.2005,1.4309; 1.9927660 1.3847166 1.2388996 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= 2.68D-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 -458.302919150581 -458.318125878498 -0.015206727917 -458.318258191280 -0.000132312782 -458.318417063020 -0.000158871740 -458.318447326041 -0.000030263021 -458.318448205141 -0.000000879100 -458.318448443716 -0.000000238575 -458.318448450245 -0.000000006529 -458.318448450396 -0.000000000151 -458.318448450488 -0.000000000092 -458.318448450 10 4.567745652899e+02 -1.682763888753e+03 4.737068247440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT713.100S Tue Jul 18 13:35:43 2023 -18.96596 -18.96449 -18.96210 -18.95943 -18.94918 -18.91497 -0.85994 -0.85134 -0.84809 -0.83952 -0.83335 -0.76476 -0.37293 -0.36944 -0.36513 -0.36032 -0.35004 -0.27856 -0.25434 -0.24985 -0.24443 -0.23161 -0.21827 -0.16713 -0.16527 -0.15875 -0.15545 -0.14761 -0.12281 -0.12112 0.14500 0.18696 0.18991 0.20037 0.23078 0.23584 0.24757 0.25469 0.25989 0.28451 0.28835 0.29657 0.30818 0.30955 0.31369 0.33066 0.34052 0.35051 0.35157 0.36313 0.36636 0.37459 0.38010 0.39028 0.39795 0.41000 0.41755 0.42905 0.44419 0.46548 0.48272 0.52195 0.54000 0.56081 0.59087 0.62942 0.63939 0.64245 0.65189 0.66476 0.66717 0.68119 0.68766 0.70035 0.70420 0.72448 0.74395 0.74896 0.75963 0.79425 0.79678 0.84176 0.85855 0.87273 0.89144 0.91472 0.92889 0.95783 0.97185 0.99015 0.99856 1.00750 1.01847 1.03007 1.04085 1.04879 1.06210 1.07119 1.08773 1.09148 1.09674 1.11003 1.11124 1.12493 1.14494 1.15005 1.15422 1.17108 1.17826 1.18795 1.20188 1.20512 1.20950 1.23119 1.23386 1.24358 1.26871 1.28336 1.29853 1.30176 1.32211 1.34494 1.35325 1.38436 1.39564 1.42421 1.42989 1.45906 1.46135 1.49265 1.50373 1.51674 1.53938 1.56337 1.58533 1.60783 1.62397 1.64047 1.65834 1.67032 1.67432 1.69292 1.72114 1.72910 1.74091 1.77596 1.79082 1.80415 1.84529 1.91604 2.00121 2.04362 2.06034 2.10071 2.11437 2.12496 2.15721 2.21136 2.24301 2.30858 2.38138 2.50628 2.65555 2.80884 2.83121 2.84249 2.86910 2.89596 2.93122 2.96911 2.99450 3.01483 3.07145 3.13060 3.21673 3.22929 3.25099 3.29566 3.30815 3.32623 3.35511 3.37160 3.40788 3.44053 3.44887 3.49730 3.52789 3.55525 3.56623 3.57401 3.58537 3.60547 3.62250 3.63970 3.64741 3.66387 3.69409 3.70049 3.71062 3.72539 3.73031 3.74775 3.76553 3.92493 3.95486 4.01799 4.06104 4.10128 4.11538 4.14434 4.19491 4.21935 4.24034 4.25278 4.27991 4.28295 4.31766 4.32422 4.36393 4.40133 4.43597 4.47233 4.49506 4.56013 4.56704 4.57467 4.78095 4.82219 4.83655 4.86131 4.92198 4.94469 4.97696 5.02418 5.07204 5.07484 5.15265 5.16018 5.16654 5.16879 5.17422 5.17893 5.23549 5.26887 5.28801 5.31278 5.32717 5.34427 5.34919 5.35138 5.39765 5.41341 5.42012 5.43101 5.43843 5.44974 5.47521 5.49038 5.51925 5.54024 5.54213 5.55240 5.58174 5.58519 5.60162 5.61918 5.63331 5.65218 5.67296 5.68678 5.69992 5.74546 5.75649 5.76016 5.76763 5.77595 5.78169 5.80057 5.82919 5.84174 5.84859 5.90208 5.96539 5.99840 6.10211 6.13444 7.03855 7.08331 7.12137 7.14867 7.15703 7.15956 7.16930 7.18340 7.20606 7.22156 7.31307 14.48800 14.49696 14.50108 14.51416 14.51663 14.51918 14.53110 14.53508 14.54336 14.55373 14.56833 14.57899 14.58423 14.59201 14.60484 14.61835 14.69681 14.70710 14.78198 14.79978 14.80791 14.82950 14.83572 14.86146 15.17192 15.22748 15.23090 15.24563 15.25111 15.26141 50.15614 50.17626 50.18066 50.19612 50.19935 50.30515 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 -1.102100 0.476322 0.175758 0.426570 0.492724 0.390050 -0.728710 0.277323 -0.704333 0.221921 0.420299 0.323966 -0.738312 0.237001 -0.737144 0.296518 -0.727852 -1.00000 -0.8175 -1.3419 0.2544 1.5918 -64.6404 -55.1348 -49.8185 -2.1297 0.9552 1.1752 -8.1092 1.3964 6.7128 -2.1297 0.9552 1.1752 7.8491 -7.9714 -9.6543 3.0719 2.4270 15.8169 -16.4462 -9.8449 -5.8261 -6.9281 -868.7521 -463.6889 -306.0346 -29.4262 44.2147 3.9805 22.2007 -4.2916 0.8909 -179.6106 -177.9080 -134.7133 -11.9623 -14.2821 -2.2755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3184485 RMSD=3.540e-09 Dipole=0.3812993,-0.2671948,-0.4188282 Quadrupole=2.8242698,-5.4271127,2.6028429,0.5466532,2.2335697,-2.7480214 PG=C01 [X(H11O6)] 0 -0.6124155364 -0.0992457098 -1.3090720127 0 0.9622270717 0.2941180493 -1.0034291902 0 -1.0009257399 -0.0565704982 -2.1869175791 0 -0.7171160847 1.627814847 -0.6483171999 0 0.0039178688 -1.6689354271 -1.0759274198 0 -0.2781137714 0.0669261548 1.8210997362 0 -1.5607913887 -1.0614135964 0.9970638371 0 -1.0858674353 -1.8913020439 0.8520802237 0 1.8433456196 0.5669967536 -0.6083941873 0 1.7750648376 1.5285634472 -0.6195900849 0 -1.4283736161 -0.6193647549 0.1155216771 0 1.0747543841 0.5144091625 1.2626152583 0 0.3993462347 -2.5292601357 -0.755012626 0 1.2899742273 -2.2717779467 -0.4965665949 0 -0.5814789048 2.4786611913 -0.1715148799 0 -0.3609954418 2.1743978547 0.7226771858 0 0.4628464253 0.6799841286 2.0015451174