Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF60 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187288/Gau-32003.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187288/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 7 7 8 9 9 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 11 13 17 14 16 1.5585 0.9617 1.6123 1.429 1.0133 0.9992 1.0521 0.9606 0.972 0.9741 1.9114 0.9617 1.8684 1.7555 0.9773 0.9614 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 8 2 2 10 5 5 5 8 8 12 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 17 3 4 5 4 5 5 11 10 11 11 8 12 14 12 14 14 16 12 106.0645 137.4602 103.6342 104.9296 104.9416 95.6676 102.414 104.4039 92.2706 98.0974 91.9269 129.9415 106.4531 78.4337 102.8626 123.6034 103.7452 103.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 1 1 1 7 7 13 1 1 1 7 7 13 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 9 17 9 15 13 13 9 17 6 14 7 2 5 7 6 14 7 2 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1956 177.911 167.7497 168.1873 173.5099 181.5992 182.3851 178.858 176.5265 176.3602 181.8633 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 3 5 8 8 11 11 11 5 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 9 9 13 13 13 17 17 17 10 11 10 11 10 11 8 12 14 8 12 14 8 12 14 16 16 16 2 10 5 12 14 6 6 6 153.7611 -107.9159 16.4575 114.7805 -96.4683 1.8547 0.1026 -75.2934 103.717 111.0898 35.6937 -145.2959 -141.5091 143.0949 -37.8947 -134.0054 88.6465 -17.9931 -3.1989 101.1021 -0.9126 130.2686 -107.3655 68.6058 -12.5495 -108.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 272.1830321151 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= 4.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 83 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00017 0.00030 0.00058 0.00105 0.00160 0.00230 0.00287 0.00403 0.00654 0.00712 0.00925 0.01258 0.01437 0.01487 0.01573 0.01792 0.01911 0.02235 0.02529 0.02763 0.02779 0.02999 0.03529 0.04368 0.05010 0.05512 0.06447 0.07374 0.08027 0.09099 0.10828 0.15178 0.16030 0.34059 0.40416 0.42137 0.47333 0.49811 0.50619 0.54441 0.55061 0.55272 0.55491 0.55549 -5.17984211e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.00863 1.82128 3.09432 2.91193 1.91806 1.89901 1.94128 1.82251 1.84633 1.85167 3.54354 1.82229 3.48529 3.34589 1.85521 1.82205 1.82208 1.95587 2.28655 1.73192 1.93396 1.90891 1.53389 1.79040 1.83875 1.65865 1.95843 1.67255 2.15144 1.86237 1.43106 2.09040 2.15461 1.82528 1.82154 3.07347 3.10993 3.06398 2.89524 2.94099 3.10597 3.19109 3.11062 3.11375 3.07444 3.16520 3.14012 2.06923 -2.22558 -0.57659 1.41178 -2.21019 -0.22182 0.22746 -1.21179 2.36705 2.27285 0.83359 -1.87075 -2.06179 2.78213 0.07779 -1.82803 1.82855 -0.08697 0.13415 2.00913 -0.14894 2.00455 -2.08498 1.53200 -0.06096 -2.15749 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00026 0.00000 -0.00005 0.00025 0.00003 -0.00000 -0.00008 -0.00000 -0.00001 0.00000 0.00027 -0.00001 -0.00037 -0.00019 0.00002 -0.00000 -0.00001 0.00005 -0.00022 0.00032 -0.00024 0.00017 0.00031 0.00008 -0.00002 -0.00014 0.00068 -0.00011 -0.00018 0.00010 0.00027 0.00043 -0.00021 -0.00001 -0.00003 -0.00003 0.00009 -0.00020 -0.00013 0.00027 0.00000 0.00012 0.00001 0.00001 0.00007 0.00011 -0.00003 -0.00108 -0.00043 -0.00007 0.00058 -0.00070 -0.00005 0.00000 -0.00019 0.00043 0.00025 0.00006 0.00067 0.00016 -0.00003 0.00058 -0.00092 0.00008 -0.00022 0.00001 0.00007 0.00009 -0.00009 -0.00003 0.00036 0.00027 -0.00039 0.00060 0.00001 -0.00044 -0.00026 -0.00007 0.00012 0.00010 0.00001 -0.00001 -0.00003 -0.00017 0.00001 0.00068 0.00012 -0.00001 0.00000 0.00002 -0.00019 0.00021 -0.00022 -0.00008 0.00009 0.00031 -0.00009 0.00002 -0.00002 -0.00064 0.00010 0.00002 -0.00007 0.00024 -0.00010 -0.00007 -0.00000 0.00006 -0.00004 0.00007 0.00017 0.00002 -0.00004 -0.00004 0.00003 0.00021 -0.00014 -0.00042 -0.00007 -0.00018 0.00043 -0.00027 0.00059 -0.00010 0.00035 -0.00035 0.00052 0.00010 0.00043 0.00026 -0.00015 0.00018 0.00028 -0.00014 0.00020 -0.00017 0.00007 -0.00015 0.00001 -0.00009 -0.00030 -0.00030 -0.00031 0.00046 0.00021 0.00020 0.00034 0.00001 -0.00049 -0.00001 -0.00004 0.00011 0.00002 0.00000 -0.00002 -0.00003 0.00009 0.00000 0.00031 -0.00007 0.00001 0.00000 0.00001 -0.00015 -0.00001 0.00010 -0.00032 0.00026 0.00062 -0.00001 -0.00000 -0.00016 0.00004 -0.00001 -0.00017 0.00002 0.00052 0.00033 -0.00031 -0.00002 0.00003 -0.00007 0.00016 -0.00004 -0.00012 0.00022 -0.00003 0.00015 0.00021 -0.00013 -0.00035 0.00003 -0.00021 -0.00065 -0.00070 0.00052 0.00048 -0.00035 -0.00040 0.00052 -0.00009 0.00086 0.00051 -0.00009 0.00085 0.00043 -0.00017 0.00078 -0.00109 0.00015 -0.00037 0.00002 -0.00001 -0.00020 -0.00039 -0.00033 0.00082 0.00049 -0.00019 3.00897 1.82129 3.09383 2.91191 1.91802 1.89913 1.94130 1.82251 1.84631 1.85164 3.54363 1.82229 3.48560 3.34582 1.85522 1.82205 1.82208 1.95572 2.28654 1.73202 1.93363 1.90917 1.53451 1.79039 1.83874 1.65849 1.95847 1.67255 2.15126 1.86238 1.43158 2.09073 2.15431 1.82526 1.82157 3.07340 3.11009 3.06394 2.89512 2.94122 3.10594 3.19123 3.11083 3.11362 3.07409 3.16524 3.13991 2.06858 -2.22628 -0.57607 1.41226 -2.21055 -0.22222 0.22798 -1.21188 2.36791 2.27336 0.83350 -1.86990 -2.06136 2.78196 0.07857 -1.82912 1.82870 -0.08734 0.13417 2.00912 -0.14914 2.00415 -2.08531 1.53282 -0.06047 -2.15768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001573 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.757418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 7 7 8 9 9 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 11 13 17 14 16 1.5921 0.9638 1.6374 1.5409 1.015 1.0049 1.0273 0.9644 0.977 0.9799 1.8752 0.9643 1.8443 1.7706 0.9817 0.9642 0.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 8 2 2 10 5 5 5 8 8 12 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 17 3 4 5 4 5 5 11 10 11 11 8 12 14 12 14 14 16 12 112.0632 131.0095 99.2316 110.8075 109.3725 87.8854 102.5825 105.3525 95.0337 112.2098 95.8302 123.2681 106.7058 81.9936 119.7712 123.4502 104.5807 104.3666 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 1 7 7 13 1 1 1 7 7 2 4 5 8 11 12 2 4 5 8 11 9 15 13 13 9 17 9 15 13 13 9 6 14 7 2 5 7 6 14 7 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.097 -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 = 0.0 178.186 175.5531 165.8852 168.5065 177.9591 182.8358 178.2252 178.405 176.1524 181.3527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 3 5 8 8 11 11 11 5 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 9 9 13 13 13 17 17 10 11 10 11 10 11 8 12 14 8 12 14 8 12 14 16 16 16 2 10 5 12 14 6 6 118.5582 -127.5164 -33.0364 80.889 -126.6348 -12.7094 13.0328 -69.4307 135.6219 130.2247 47.7612 -107.1862 -118.1321 159.4045 4.457 -104.7384 104.7685 -4.983 7.686 115.1149 -8.5334 114.852 -119.4604 87.7774 -3.4927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0130059554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; 0.000000 1.558466 0.000000 0.961711 2.045286 0.000000 1.612271 2.954817 2.079240 0.000000 1.429008 2.349642 1.917193 2.257553 0.000000 4.786450 4.828302 4.830921 5.916369 3.678041 0.000000 3.678465 2.974463 4.178777 4.921439 3.016201 2.950506 0.000000 3.150379 2.874894 3.664058 4.263493 2.212583 2.602668 0.972021 0.000000 2.570237 1.013333 2.989693 3.922004 3.190408 5.054143 2.827619 3.062277 0.000000 2.965699 1.560925 3.577675 4.030572 3.578713 5.661029 3.108384 3.379342 0.961675 0.000000 3.172141 2.160503 3.667521 4.528363 2.900192 3.589354 0.974094 1.516831 1.868398 2.218538 0.000000 3.854984 4.329009 3.955949 4.704521 2.561282 1.519876 3.098955 2.321509 4.829929 5.366042 3.618772 0.000000 2.480639 3.207451 2.892769 3.098628 1.052144 3.031361 2.867493 1.911355 3.901556 4.256842 3.095865 1.755451 0.000000 2.899075 3.659010 3.487694 3.099611 1.613746 3.707468 3.253879 2.322839 4.341735 4.501744 3.538908 2.423591 0.961354 0.000000 2.609676 3.917414 3.004070 0.999234 3.062917 6.671464 5.763801 5.060083 4.857135 4.867704 5.430942 5.355827 3.738881 3.546456 0.000000 2.947844 4.359215 3.309545 1.541371 2.956892 6.343429 5.767667 4.958206 5.318800 5.382821 5.590021 4.927871 3.394231 3.104208 0.959961 0.000000 4.704160 5.051351 4.707863 5.637765 3.485953 0.960573 3.521770 2.933288 5.448562 6.043887 4.121737 0.977331 2.728467 3.369439 6.302064 5.864652 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:1.3723,.1891,.6354;.8578,1.6538,.4984;1.3424,-.0168,1.5743;2.5808,-.7049,.0524;.3261,-.5913,.0536;-3.3151,-.7748,.5395;-1.7991,1.368,-.808;-1.4361,.4673,-.7646;.4624,2.5794,.3811;.8702,2.9135,-.4232;-1.1007,1.896,-.3809;-2.045,-1.5456,.2188;-.4549,-1.1317,-.3991;-.1378,-1.3917,-1.2687;3.2786,-1.3153,-.3202;2.7913,-2.1135,-.5369;-2.9512,-1.6634,.5655; 1.7471994 1.0731877 0.7310859 -19.10939 -19.10159 -19.10089 -19.09819 -19.09817 -19.06084 -1.00392 -0.99758 -0.98873 -0.98456 -0.97917 -0.91891 -0.52038 -0.51361 -0.51097 -0.50762 -0.50456 -0.42918 -0.40540 -0.39564 -0.39237 -0.37491 -0.35731 -0.31349 -0.30825 -0.30552 -0.30447 -0.30425 -0.27146 -0.26882 0.01553 0.05270 0.05857 0.08601 0.09577 0.10860 0.11287 0.12692 0.13524 0.14860 0.14958 0.15717 0.16645 0.17540 0.18043 0.18922 0.19138 0.20830 0.21236 0.22286 0.23486 0.23917 0.24836 0.25898 0.26312 0.27985 0.29501 0.29942 0.31341 0.31977 0.33723 0.35966 0.40678 0.44560 0.46940 0.50343 0.52209 0.53049 0.53313 0.54458 0.59732 0.61237 0.62227 0.63441 0.64186 0.65502 0.91229 0.95468 0.96093 0.96795 0.98061 0.98864 0.99682 1.00795 1.01255 1.02493 1.03305 1.04906 1.07985 1.09725 1.11148 1.12437 1.14210 1.20612 1.23192 1.25793 1.26331 1.27421 1.30723 1.32109 1.33693 1.35154 1.37848 1.40268 1.41117 1.42503 1.44702 1.48291 1.50572 1.52605 1.53442 1.54804 1.55769 1.59804 1.60384 1.66565 1.69091 1.69136 1.75586 1.77304 1.80249 1.82245 1.91205 2.03897 2.04899 2.06367 2.08094 2.10592 2.27658 2.31433 2.37225 2.41860 2.46147 2.48333 2.49265 2.57850 2.60159 2.63883 2.70429 2.71024 2.76387 2.77500 2.78202 2.86961 3.04684 3.08026 3.10775 3.11675 3.12332 3.13245 3.14037 3.14840 3.15689 3.16576 3.17311 3.20116 3.23090 3.32205 3.33176 3.34202 3.35219 3.36629 3.39361 3.66383 3.69887 3.71193 3.75882 3.78080 3.90327 3.91275 3.93405 3.96066 3.97405 3.97848 4.94513 4.95522 4.96580 5.03835 5.05805 5.11696 5.16635 5.34401 5.34783 5.36302 5.42385 5.47406 5.57245 5.66372 5.68904 5.72392 5.77929 5.81903 49.88485 49.89627 49.91004 49.92478 49.94550 50.00794 1-A. 0.4942 -0.6627 -1.6988 1.8893 -86.9638 -58.4392 -42.8335 -1.5567 -0.6421 1.5129 -24.2183 4.3063 19.9120 -1.5567 -0.6421 1.5129 -57.4393 -12.4426 2.2485 39.8557 47.1759 7.2213 9.2840 -6.8677 -27.4099 -18.4825 -1600.8101 -703.9774 -119.8602 22.2465 24.9032 -54.9212 -27.9088 7.5068 12.7131 -405.6159 -231.3314 -141.0278 33.2671 -14.6089 -0.2376 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:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; 0.000000 1.592097 0.000000 0.963782 2.148582 0.000000 1.637445 2.938930 2.175157 0.000000 1.540925 2.386706 2.070888 2.206689 0.000000 4.935638 4.794291 5.138876 5.951945 3.747023 0.000000 3.771638 3.007623 4.475660 4.614577 3.031748 3.191455 0.000000 3.260061 2.920737 3.946304 3.991379 2.227754 2.837402 0.977036 0.000000 2.604895 1.014993 3.113261 3.877619 3.192713 4.908398 2.811159 3.056399 0.000000 3.024876 1.574287 3.612286 4.008376 3.788461 5.776760 3.326355 3.646645 0.964312 0.000000 3.246107 2.181809 3.934942 4.267008 2.911512 3.697400 0.979860 1.527035 1.844337 2.382442 0.000000 3.843518 4.143968 4.045823 4.648302 2.487114 1.537462 3.150938 2.392965 4.558822 5.385469 3.552508 0.000000 2.566134 3.194010 3.046816 3.001443 1.027279 3.114793 2.831304 1.875161 3.835877 4.469198 3.047413 1.770571 0.000000 3.000148 3.848931 3.519621 2.897260 1.598252 3.828103 3.454989 2.498276 4.546109 5.056566 3.747203 2.438566 0.964189 0.000000 2.641760 3.869568 3.128564 1.004913 2.992655 6.677413 5.288836 4.643602 4.758680 4.780912 5.031800 5.314900 3.603029 3.239841 0.000000 3.017263 4.259543 3.535804 1.558006 2.858795 6.320515 5.145843 4.400627 5.130842 5.251885 5.068335 4.909627 3.207042 2.626144 0.964202 0.000000 4.690320 4.859941 4.798717 5.596611 3.424684 0.964429 3.673200 3.085788 5.163507 6.040668 4.119100 0.981737 2.751907 3.385036 6.282343 5.876955 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:1.3816,.111,.9206;.8053,1.5781,.696;1.4161,-.1253,1.8543;2.4686,-.7599,.0596;.2692,-.7002,.2287;-3.4735,-.5537,.3325;-1.4377,1.2946,-1.2875;-1.1878,.3758,-1.0683;.3822,2.4791,.4978;1.0747,2.9983,.0726;-.8402,1.8204,-.7161;-2.1383,-1.3159,.332;-.4842,-1.175,-.2835;-.0643,-1.8436,-.8371;3.1103,-1.2889,-.5044;2.5573,-1.9325,-.9624;-3.0631,-1.3635,.658; 1.7251679 1.0664960 0.7907099 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= 6.76D-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 1.94441740e-01 -2.60737119e-01 -6.68364753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.000942471 0.004144496 0.000977177 0.001069562 -0.000055249 -0.001804517 0.001690977 0.002754840 0.000096293 0.002165078 -0.000667024 0.003598199 0.000022742 -0.001890077 -0.000363853 0.000205039 -0.001051451 0.004366272 0.000937589 -0.004305136 0.002933966 0.001801749 0.000724957 -0.004655558 0.000642590 -0.000920803 0.003808980 -0.003347775 -0.000021681 0.001090358 -0.001966245 0.003774879 0.001527123 -0.003930344 0.001938346 -0.001504258 0.001797540 -0.002302991 0.000472201 -0.001332401 -0.001363954 -0.002299675 -0.004802931 0.002864225 -0.002754202 0.001719965 -0.002535345 -0.003327131 0.004269337 -0.001088031 -0.002161376 0.004802931 0.002427398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.397266537968 -458.397267534116 -0.000000996147 -458.397267536424 -0.000000002308 -458.397267545636 -0.000000009212 -458.397267546124 -0.000000000488 -458.397267546148 -0.000000000024 -458.397267546150 -0.000000000002 -458.397267546 7 4.568386099871e+02 -1.638443077080e+03 4.514430242916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13753S Tue Jul 18 13:37:13 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 -1.116382 0.462724 0.286048 0.446466 0.494577 0.310094 -0.774544 0.368149 -0.793285 0.297710 0.381096 0.422498 -0.875526 0.307495 -0.774786 0.297022 -0.739356 -1.00000 -19.11088 -19.10799 -19.10394 -19.09993 -19.09987 -19.05677 -1.00412 -0.99586 -0.98817 -0.98547 -0.98058 -0.91073 -0.52203 -0.51888 -0.51439 -0.50792 -0.50319 -0.42689 -0.40372 -0.39736 -0.38681 -0.37085 -0.35894 -0.31446 -0.31104 -0.30836 -0.30457 -0.30292 -0.26954 -0.26631 0.01439 0.05193 0.05657 0.08322 0.10006 0.10490 0.11252 0.12873 0.13000 0.14530 0.15214 0.15708 0.16995 0.17327 0.17838 0.19285 0.19645 0.20412 0.21708 0.22167 0.22857 0.24691 0.24968 0.25329 0.26199 0.28072 0.28745 0.29265 0.30377 0.31687 0.33345 0.33502 0.36306 0.38739 0.45959 0.51101 0.52394 0.53142 0.53770 0.56424 0.58946 0.60511 0.61040 0.62096 0.63236 0.64632 0.93660 0.95164 0.95581 0.96775 0.98047 0.98523 0.99456 1.00563 1.01612 1.02503 1.02767 1.05264 1.08174 1.08679 1.09016 1.12381 1.13577 1.19783 1.24190 1.25809 1.26489 1.28249 1.30955 1.31161 1.32528 1.35612 1.38551 1.39131 1.40628 1.42930 1.45071 1.48221 1.50663 1.51705 1.53076 1.53482 1.56870 1.57962 1.61539 1.62733 1.67583 1.68838 1.73256 1.75210 1.79041 1.80599 1.93166 2.03474 2.05237 2.06427 2.08459 2.09865 2.25489 2.30101 2.37210 2.39527 2.44904 2.47583 2.49858 2.55224 2.56525 2.61314 2.69613 2.69995 2.75013 2.76492 2.77405 2.83811 2.98989 3.06458 3.08680 3.10462 3.10897 3.12467 3.13440 3.14697 3.15215 3.16104 3.16541 3.20696 3.24658 3.26926 3.31314 3.32616 3.33390 3.34175 3.38179 3.67781 3.70415 3.70966 3.72686 3.76790 3.90086 3.90719 3.91892 3.92586 3.93790 3.94971 4.94431 4.95237 4.97145 5.01418 5.03624 5.09780 5.16065 5.33010 5.34237 5.34953 5.40319 5.46850 5.58167 5.65172 5.66619 5.69318 5.72596 5.75423 49.87537 49.88869 49.89681 49.91364 49.93399 50.00100 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 -1.127110 0.440868 0.285198 0.436379 0.457004 0.310636 -0.779359 0.371841 -0.784949 0.305544 0.387328 0.425229 -0.837985 0.323335 -0.773893 0.302317 -0.742382 -1.00000 2.23047302e-01 -5.70359614e-01 -3.75851823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5669 -1.4497 -0.9553 1.8264 -81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473 -21.3051 9.6300 11.6752 1.3092 1.3469 5.5473 -56.8658 -7.6017 10.6723 36.6695 53.8197 0.6113 16.9604 -14.9449 -20.7028 -16.9581 -1444.2425 -567.6580 -204.7160 12.2689 69.6080 9.1337 1.8157 3.9284 20.1162 -357.2323 -242.9481 -149.0110 40.7528 -10.6160 -3.7142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972675 1.625E-9 1.014E-5 -4.5990529,0.2139099,4.385143,9.0537104,-4.4647895,9.2518301 C01[X(H11O6)] -0.1428099 -0.2040289 -0.6740195 -0.000008602 -0.000008055 0.000002169 0.000003973 -0.000010514 0.000000168 -0.000011171 0.000007648 0.000008474 -0.000004484 0.000001490 0.000021845 -0.000003423 0.000014293 0.000008854 0.000015828 0.000006401 -0.000012574 0.000017357 -0.000012057 -0.000011468 -0.000001289 -0.000005029 0.000001122 -0.000003286 -0.000011250 0.000013121 -0.000005216 -0.000023112 0.000012425 0.000005116 -0.000006292 -0.000010008 0.000015951 0.000013762 -0.000012002 0.000001430 -0.000000312 -0.000004965 0.000005207 0.000007075 -0.000005108 -0.000020015 0.000009827 -0.000001580 -0.000005668 0.000001388 0.000003503 -0.000001709 0.000014738 -0.000013977 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:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF60 water EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; Optimization acidity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 7 7 8 9 9 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 11 13 17 14 16 1.5921 0.9638 1.6374 1.5409 1.015 1.0049 1.0273 0.9644 0.977 0.9799 1.8752 0.9643 1.8443 1.7706 0.9817 0.9642 0.9642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 8 2 2 10 5 5 5 8 8 12 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 17 3 4 5 4 5 5 11 10 11 11 8 12 14 12 14 14 16 12 112.0632 131.0095 99.2316 110.8075 109.3725 87.8854 102.5825 105.3525 95.0337 112.2098 95.8302 123.2681 106.7058 81.9936 119.7712 123.4502 104.5807 104.3666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A29 A30 1 1 1 7 7 13 1 1 1 7 7 13 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 13 9 17 9 15 13 13 9 17 6 14 7 2 5 7 6 14 7 2 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.186 175.5531 165.8852 168.5065 177.9591 182.8358 178.2252 178.405 176.1524 181.3527 179.9158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 3 5 8 8 11 11 11 5 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 9 9 13 13 13 17 17 17 10 11 10 11 10 11 8 12 14 8 12 14 8 12 14 16 16 16 2 10 5 12 14 6 6 6 118.5582 -127.5164 -33.0364 80.889 -126.6348 -12.7094 13.0328 -69.4307 135.6219 130.2247 47.7612 -107.1862 -118.1321 159.4045 4.457 -104.7384 104.7685 -4.983 7.686 115.1149 -8.5334 114.852 -119.4604 87.7774 -3.4927 -123.6151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00030 0.00032 0.00042 0.00087 0.00177 0.00257 0.00320 0.00346 0.00476 0.00605 0.00767 0.00815 0.00928 0.01101 0.01272 0.01372 0.01466 0.01607 0.01670 0.01748 0.01850 0.02235 0.02325 0.02539 0.02897 0.03086 0.03190 0.03414 0.05527 0.07318 0.09136 0.12636 0.13587 0.33581 0.36216 0.40207 0.45533 0.46825 0.47006 0.52627 0.52844 0.52895 0.52921 0.52943 Angle between quadratic step and forces= 77.72 degrees. 1 2 3 0.00237393 0.00000430 0.00000000 0.00000215 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.00863 1.82128 3.09432 2.91193 1.91806 1.89901 1.94128 1.82251 1.84633 1.85167 3.54354 1.82229 3.48529 3.34589 1.85521 1.82205 1.82208 1.95587 2.28655 1.73192 1.93396 1.90891 1.53389 1.79040 1.83875 1.65865 1.95843 1.67255 2.15144 1.86237 1.43106 2.09040 2.15461 1.82528 1.82154 3.07347 3.10993 3.06398 2.89524 2.94099 3.10597 3.19109 3.11062 3.11375 3.07444 3.16520 3.14012 2.06923 -2.22558 -0.57659 1.41178 -2.21019 -0.22182 0.22746 -1.21179 2.36705 2.27285 0.83359 -1.87075 -2.06179 2.78213 0.07779 -1.82803 1.82855 -0.08697 0.13415 2.00913 -0.14894 2.00455 -2.08498 1.53200 -0.06096 -2.15749 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00001 -0.00016 -0.00030 -0.00001 0.00007 0.00010 -0.00000 -0.00001 0.00001 -0.00048 0.00001 -0.00000 -0.00049 0.00005 0.00000 0.00001 -0.00061 0.00161 -0.00040 -0.00105 -0.00000 0.00071 -0.00006 0.00006 -0.00001 -0.00051 0.00056 -0.00068 0.00000 0.00213 0.00147 -0.00155 -0.00001 0.00010 0.00006 0.00018 0.00011 -0.00055 0.00039 0.00016 -0.00016 0.00028 -0.00014 -0.00046 0.00007 -0.00058 0.00148 0.00098 0.00200 0.00150 0.00105 0.00055 -0.00045 -0.00345 0.00140 -0.00132 -0.00431 0.00053 -0.00216 -0.00515 -0.00031 -0.00110 -0.00058 -0.00079 -0.00074 -0.00071 0.00065 -0.00020 -0.00009 0.00332 0.00116 -0.00176 0.00025 0.00001 -0.00016 -0.00030 -0.00001 0.00007 0.00010 -0.00000 -0.00001 0.00001 -0.00048 0.00001 -0.00000 -0.00049 0.00005 0.00000 0.00001 -0.00061 0.00161 -0.00040 -0.00105 -0.00000 0.00071 -0.00006 0.00006 -0.00001 -0.00051 0.00056 -0.00068 -0.00000 0.00213 0.00147 -0.00155 -0.00001 0.00010 0.00006 0.00018 0.00011 -0.00055 0.00039 0.00016 -0.00016 0.00028 -0.00014 -0.00046 0.00007 -0.00058 0.00148 0.00098 0.00200 0.00150 0.00105 0.00055 -0.00045 -0.00345 0.00140 -0.00132 -0.00431 0.00053 -0.00216 -0.00515 -0.00031 -0.00110 -0.00058 -0.00079 -0.00074 -0.00071 0.00065 -0.00020 -0.00009 0.00332 0.00116 -0.00176 3.00888 1.82130 3.09417 2.91163 1.91805 1.89908 1.94138 1.82251 1.84632 1.85168 3.54307 1.82229 3.48529 3.34540 1.85526 1.82205 1.82209 1.95527 2.28816 1.73152 1.93291 1.90891 1.53460 1.79035 1.83881 1.65864 1.95792 1.67312 2.15076 1.86237 1.43319 2.09187 2.15306 1.82527 1.82164 3.07353 3.11011 3.06409 2.89470 2.94139 3.10613 3.19093 3.11089 3.11361 3.07398 3.16528 3.13954 2.07071 -2.22460 -0.57460 1.41328 -2.20914 -0.22127 0.22701 -1.21524 2.36844 2.27153 0.82928 -1.87022 -2.06395 2.77698 0.07748 -1.82913 1.82797 -0.08776 0.13341 2.00843 -0.14829 2.00435 -2.08507 1.53532 -0.05980 -2.15925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.006945 0.002374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.701045e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7701057666 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) -0.0128393417 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.592097 0.000000 0.963782 2.148582 0.000000 1.637445 2.938930 2.175157 0.000000 1.540925 2.386706 2.070888 2.206689 0.000000 4.935638 4.794291 5.138876 5.951945 3.747023 0.000000 3.771638 3.007623 4.475660 4.614577 3.031748 3.191455 0.000000 3.260061 2.920737 3.946304 3.991379 2.227754 2.837402 0.977036 0.000000 2.604895 1.014993 3.113261 3.877619 3.192713 4.908398 2.811159 3.056399 0.000000 3.024876 1.574287 3.612286 4.008376 3.788461 5.776760 3.326355 3.646645 0.964312 0.000000 3.246107 2.181809 3.934942 4.267008 2.911512 3.697400 0.979860 1.527035 1.844337 2.382442 0.000000 3.843518 4.143968 4.045823 4.648302 2.487114 1.537462 3.150938 2.392965 4.558822 5.385469 3.552508 0.000000 2.566134 3.194010 3.046816 3.001443 1.027279 3.114793 2.831304 1.875161 3.835877 4.469198 3.047413 1.770571 0.000000 3.000148 3.848931 3.519621 2.897260 1.598252 3.828103 3.454989 2.498276 4.546109 5.056566 3.747203 2.438566 0.964189 0.000000 2.641760 3.869568 3.128564 1.004913 2.992655 6.677413 5.288836 4.643602 4.758680 4.780912 5.031800 5.314900 3.603029 3.239841 0.000000 3.017263 4.259543 3.535804 1.558006 2.858795 6.320515 5.145843 4.400627 5.130842 5.251885 5.068335 4.909627 3.207042 2.626144 0.964202 0.000000 4.690320 4.859941 4.798717 5.596611 3.424684 0.964429 3.673200 3.085788 5.163507 6.040668 4.119100 0.981737 2.751907 3.385036 6.282343 5.876955 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:1.3816,.111,.9206;.8053,1.5781,.696;1.4161,-.1253,1.8543;2.4686,-.7599,.0596;.2692,-.7002,.2287;-3.4735,-.5537,.3325;-1.4377,1.2946,-1.2875;-1.1878,.3758,-1.0683;.3822,2.4791,.4978;1.0747,2.9983,.0726;-.8402,1.8204,-.7161;-2.1383,-1.3159,.332;-.4842,-1.175,-.2835;-.0643,-1.8436,-.8371;3.1103,-1.2889,-.5044;2.5573,-1.9325,-.9624;-3.0631,-1.3635,.658; 1.7251679 1.0664960 0.7907099 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= 6.76D-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 -458.397267546153 -458.397267546 1 4.568386074570e+02 -1.638443081100e+03 4.514430308418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.94D+01 1.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D+00 1.74D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.97D-02 2.11D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.13D-05 9.46D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.59D-07 4.38D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.83D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.37D-13 4.09D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.24D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.371 -1.121 72.691 0.642 2.729 67.063 64.739 -1.019 66.781 0.397 2.493 61.221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1084.700S Tue Jul 18 13:39:31 2023 -19.11088 -19.10799 -19.10394 -19.09993 -19.09987 -19.05677 -1.00412 -0.99586 -0.98817 -0.98547 -0.98058 -0.91073 -0.52203 -0.51888 -0.51439 -0.50792 -0.50319 -0.42689 -0.40372 -0.39736 -0.38681 -0.37085 -0.35894 -0.31446 -0.31104 -0.30836 -0.30457 -0.30292 -0.26954 -0.26631 0.01439 0.05193 0.05657 0.08322 0.10006 0.10490 0.11252 0.12873 0.13000 0.14530 0.15214 0.15708 0.16995 0.17327 0.17838 0.19285 0.19645 0.20412 0.21708 0.22167 0.22857 0.24691 0.24968 0.25329 0.26199 0.28072 0.28745 0.29265 0.30377 0.31687 0.33345 0.33502 0.36306 0.38739 0.45959 0.51101 0.52394 0.53142 0.53770 0.56424 0.58946 0.60511 0.61040 0.62096 0.63236 0.64632 0.93660 0.95164 0.95581 0.96775 0.98047 0.98523 0.99456 1.00563 1.01612 1.02503 1.02768 1.05264 1.08174 1.08679 1.09016 1.12381 1.13577 1.19783 1.24190 1.25809 1.26489 1.28249 1.30955 1.31161 1.32528 1.35612 1.38551 1.39131 1.40628 1.42930 1.45071 1.48221 1.50663 1.51705 1.53076 1.53482 1.56870 1.57962 1.61539 1.62733 1.67583 1.68838 1.73256 1.75210 1.79041 1.80599 1.93166 2.03474 2.05237 2.06427 2.08459 2.09865 2.25489 2.30101 2.37210 2.39527 2.44904 2.47583 2.49858 2.55224 2.56525 2.61314 2.69613 2.69995 2.75013 2.76492 2.77405 2.83811 2.98989 3.06458 3.08680 3.10462 3.10897 3.12467 3.13440 3.14697 3.15215 3.16104 3.16541 3.20696 3.24658 3.26926 3.31314 3.32616 3.33390 3.34175 3.38179 3.67781 3.70415 3.70966 3.72686 3.76790 3.90086 3.90719 3.91892 3.92586 3.93790 3.94971 4.94431 4.95237 4.97145 5.01418 5.03624 5.09780 5.16065 5.33010 5.34237 5.34953 5.40319 5.46850 5.58167 5.65172 5.66619 5.69318 5.72596 5.75423 49.87537 49.88869 49.89681 49.91364 49.93399 50.00100 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 -1.127110 0.440868 0.285198 0.436379 0.457004 0.310636 -0.779359 0.371841 -0.784949 0.305544 0.387328 0.425229 -0.837985 0.323335 -0.773893 0.302317 -0.742382 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841912 -0.020189 -0.038537 -0.057647 -0.035198 -0.006517 -1.00000 2.23047253e-01 -5.70359683e-01 -3.75851805e-01 7.13705155e+01 -1.12093324e+00 7.26905746e+01 6.41969147e-01 2.72939082e+00 6.70629201e+01 -8.2056 -4.4167 -0.0006 0.0005 0.0010 8.5235 15.5592 18.7812 37.6623 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 13.2607 17.3987 37.4133 38.1768 60.9402 83.9422 93.5430 101.7606 171.1510 187.7387 207.0657 215.5119 228.4357 238.0959 292.9717 316.4192 384.5876 390.9423 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0.595359e+00 -0.225221 -0.518592 17 0.468614e+00 -0.329185 -0.757975 18 0.458916e+00 -0.338267 -0.778888 19 0.380229e+00 -0.419955 -0.966983 20 0.325425e+00 -0.487548 -1.122622 21 0.309617e+00 -0.509175 -1.172420 22 0.283623e+00 -0.547259 -1.260109 23 0.269936e+00 -0.568739 -1.309569 24 0.245838e+00 -0.609350 -1.403081 0.414955e+08 7.618001 17.541095 1 0.161323e+02 1.207695 2.780821 2 0.124173e+02 1.094028 2.519094 3 0.605384e+01 0.782031 1.800693 4 0.594337e+01 0.774033 1.782277 5 0.392493e+01 0.593832 1.367349 6 0.300232e+01 0.477457 1.099386 7 0.275278e+01 0.439771 1.012611 8 0.257715e+01 0.411140 0.946684 9 0.177883e+01 0.250134 0.575955 10 0.167828e+01 0.224864 0.517768 11 0.158268e+01 0.199394 0.459122 12 0.154669e+01 0.189403 0.436116 13 0.149720e+01 0.175280 0.403598 14 0.146405e+01 0.165555 0.381204 15 0.132139e+01 0.121030 0.278683 16 0.127746e+01 0.106349 0.244878 17 0.118527e+01 0.073818 0.169973 18 0.117868e+01 0.071395 0.164394 19 0.112815e+01 0.052367 0.120580 20 0.109657e+01 0.040038 0.092192 21 0.108810e+01 0.036669 0.084434 22 0.107484e+01 0.031344 0.072173 23 0.106821e+01 0.028658 0.065987 24 0.105717e+01 0.024144 0.055594 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.719555e+06 5.857064 13.486388 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5669 -1.4497 -0.9553 1.8264 -81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473 -21.3051 9.6300 11.6752 1.3092 1.3469 5.5473 -56.8658 -7.6017 10.6723 36.6695 53.8197 0.6113 16.9604 -14.9449 -20.7028 -16.9581 -1444.2425 -567.6581 -204.7160 12.2689 69.6080 9.1337 1.8157 3.9284 20.1162 -357.2323 -242.9481 -149.0111 40.7528 -10.6160 -3.7142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972675 7.608E-10 1.014E-5 0.1291607 0.144958 -458.2523096 -458.2513654 -458.3140099 -4.5990525,0.2139097,4.3851428,9.0537105,-4.4647895,9.25183 C01 [X(H11O6)] -0.1428099 -0.2040289 -0.6740196 -1.1528479 0.292546 -0.0398155 0.2793412 -1.3947743 -0.0484379 -0.0249718 -0.0512071 -1.7774324 0.4210956 0.1118836 -0.3633657 0.1106875 0.4812106 -0.2865687 -0.3118136 -0.2736322 1.3796906 0.247734 -0.1451692 0.0081748 -0.1274878 0.2341066 0.0080173 0.012797 0.0072403 0.3367021 0.6563352 0.0698613 0.4656632 0.1063281 0.3683456 0.1134862 0.4689859 0.0535758 1.1437818 0.5256538 -0.3890019 -0.1647036 -0.4387971 1.4547957 0.3232442 -0.1981758 0.3593573 0.4414058 0.3259387 -0.0305679 0.0958083 -0.0006927 0.4246748 0.0500311 0.0376956 0.0612912 0.332805 -0.9875632 0.0516447 0.0514682 0.0474913 -0.9985641 -0.0838651 0.0661605 -0.075795 -1.0532091 0.4849421 0.0643066 -0.1216445 0.0369246 0.3950218 -0.0727793 -0.129385 -0.1478339 0.7385409 -0.7249902 -0.0645958 0.2332273 -0.0879087 -1.1380057 0.0720028 0.2522942 0.049099 -1.4196071 0.2633811 0.0384956 0.0132645 0.0690386 0.3932261 0.0243706 -0.0594806 0.0446475 0.3721155 0.4597858 -0.1536128 -0.0168694 -0.1114306 0.8019928 0.1296286 -0.0268722 0.1971073 0.431194 0.7641684 -0.2052134 0.2125262 -0.2148472 0.5124055 -0.0828632 0.2689867 -0.1022296 0.4907544 -1.1075032 0.2589595 0.1758664 0.2577449 -1.490944 -0.0872472 0.1670589 -0.070081 -0.9549353 0.3632284 0.0259135 -0.0853908 0.0511161 0.3676439 0.0387891 -0.0534605 -0.021197 0.2942546 -0.9743258 -0.1725922 -0.2642472 -0.1749948 -0.7600068 -0.0090316 -0.2331362 0.0055009 -1.3106541 0.352712 0.1159064 0.0085934 0.0797216 0.3006717 -0.065674 -0.0323431 -0.0190547 0.382041 -0.9177447 0.131236 -0.2085557 0.1177651 -0.9518002 -0.0231028 -0.2043402 -0.0167886 -0.8274476 67.3248958|-2.434567|69.873081|0.5273473|0.7013808|73.9260334 -0.000008592 -0.000008051 0.000002166 0.000003972 -0.000010514 0.000000171 -0.000011176 0.000007644 0.000008475 -0.000004484 0.000001491 0.000021843 -0.000003429 0.000014306 0.000008858 0.000015830 0.000006406 -0.000012583 0.000017359 -0.000012046 -0.000011475 -0.000001294 -0.000005032 0.000001136 -0.000003289 -0.000011249 0.000013122 -0.000005215 -0.000023112 0.000012425 0.000005120 -0.000006304 -0.000010013 0.000015967 0.000013755 -0.000011992 0.000001436 -0.000000322 -0.000004968 0.000005205 0.000007075 -0.000005111 -0.000020014 0.000009822 -0.000001584 -0.000005671 0.000001393 0.000003507 -0.000001724 0.000014738 -0.000013976 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:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7701057666 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) -0.0128393417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592097 0.000000 0.963782 2.148582 0.000000 1.637445 2.938930 2.175157 0.000000 1.540925 2.386706 2.070888 2.206689 0.000000 4.935638 4.794291 5.138876 5.951945 3.747023 0.000000 3.771638 3.007623 4.475660 4.614577 3.031748 3.191455 0.000000 3.260061 2.920737 3.946304 3.991379 2.227754 2.837402 0.977036 0.000000 2.604895 1.014993 3.113261 3.877619 3.192713 4.908398 2.811159 3.056399 0.000000 3.024876 1.574287 3.612286 4.008376 3.788461 5.776760 3.326355 3.646645 0.964312 0.000000 3.246107 2.181809 3.934942 4.267008 2.911512 3.697400 0.979860 1.527035 1.844337 2.382442 0.000000 3.843518 4.143968 4.045823 4.648302 2.487114 1.537462 3.150938 2.392965 4.558822 5.385469 3.552508 0.000000 2.566134 3.194010 3.046816 3.001443 1.027279 3.114793 2.831304 1.875161 3.835877 4.469198 3.047413 1.770571 0.000000 3.000148 3.848931 3.519621 2.897260 1.598252 3.828103 3.454989 2.498276 4.546109 5.056566 3.747203 2.438566 0.964189 0.000000 2.641760 3.869568 3.128564 1.004913 2.992655 6.677413 5.288836 4.643602 4.758680 4.780912 5.031800 5.314900 3.603029 3.239841 0.000000 3.017263 4.259543 3.535804 1.558006 2.858795 6.320515 5.145843 4.400627 5.130842 5.251885 5.068335 4.909627 3.207042 2.626144 0.964202 0.000000 4.690320 4.859941 4.798717 5.596611 3.424684 0.964429 3.673200 3.085788 5.163507 6.040668 4.119100 0.981737 2.751907 3.385036 6.282343 5.876955 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:1.3816,.111,.9206;.8053,1.5781,.696;1.4161,-.1253,1.8543;2.4686,-.7599,.0596;.2692,-.7002,.2287;-3.4735,-.5537,.3325;-1.4377,1.2946,-1.2875;-1.1878,.3758,-1.0683;.3822,2.4791,.4978;1.0747,2.9983,.0726;-.8402,1.8204,-.7161;-2.1383,-1.3159,.332;-.4842,-1.175,-.2835;-.0643,-1.8436,-.8371;3.1103,-1.2889,-.5044;2.5573,-1.9325,-.9624;-3.0631,-1.3635,.658; 1.7251679 1.0664960 0.7907099 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= 6.76D-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 -458.397267546154 -458.397267546 1 4.568386114334e+02 -1.638443082456e+03 4.514430282210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39S Tue Jul 18 13:39:36 2023 -19.11088 -19.10799 -19.10394 -19.09993 -19.09987 -19.05677 -1.00412 -0.99586 -0.98817 -0.98547 -0.98058 -0.91073 -0.52203 -0.51888 -0.51439 -0.50792 -0.50319 -0.42689 -0.40372 -0.39736 -0.38681 -0.37085 -0.35894 -0.31446 -0.31104 -0.30836 -0.30457 -0.30292 -0.26954 -0.26631 0.01439 0.05193 0.05657 0.08322 0.10006 0.10490 0.11252 0.12873 0.13000 0.14530 0.15214 0.15708 0.16995 0.17327 0.17838 0.19285 0.19645 0.20412 0.21708 0.22167 0.22857 0.24691 0.24968 0.25329 0.26199 0.28072 0.28745 0.29265 0.30377 0.31687 0.33345 0.33502 0.36306 0.38739 0.45959 0.51101 0.52394 0.53142 0.53770 0.56424 0.58946 0.60511 0.61040 0.62096 0.63236 0.64632 0.93660 0.95164 0.95581 0.96775 0.98047 0.98523 0.99456 1.00563 1.01612 1.02503 1.02767 1.05264 1.08174 1.08679 1.09016 1.12381 1.13577 1.19783 1.24190 1.25809 1.26489 1.28249 1.30955 1.31161 1.32528 1.35612 1.38551 1.39131 1.40628 1.42930 1.45071 1.48221 1.50663 1.51705 1.53076 1.53482 1.56870 1.57962 1.61539 1.62733 1.67583 1.68838 1.73256 1.75210 1.79041 1.80599 1.93166 2.03474 2.05237 2.06427 2.08459 2.09865 2.25489 2.30101 2.37210 2.39527 2.44904 2.47583 2.49858 2.55224 2.56525 2.61314 2.69613 2.69995 2.75013 2.76492 2.77405 2.83811 2.98989 3.06458 3.08680 3.10462 3.10897 3.12467 3.13440 3.14697 3.15215 3.16104 3.16541 3.20696 3.24658 3.26926 3.31314 3.32616 3.33390 3.34175 3.38179 3.67781 3.70415 3.70966 3.72686 3.76790 3.90086 3.90719 3.91892 3.92586 3.93790 3.94971 4.94431 4.95237 4.97145 5.01418 5.03624 5.09780 5.16065 5.33010 5.34237 5.34953 5.40319 5.46850 5.58167 5.65172 5.66619 5.69318 5.72596 5.75423 49.87537 49.88869 49.89681 49.91364 49.93399 50.00100 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 -1.127110 0.440868 0.285198 0.436379 0.457004 0.310636 -0.779359 0.371841 -0.784949 0.305544 0.387328 0.425229 -0.837985 0.323335 -0.773893 0.302317 -0.742382 -1.00000 0.5669 -1.4497 -0.9553 1.8264 -81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473 -21.3052 9.6300 11.6752 1.3092 1.3469 5.5473 -56.8658 -7.6017 10.6723 36.6695 53.8197 0.6113 16.9604 -14.9449 -20.7028 -16.9581 -1444.2425 -567.6580 -204.7160 12.2689 69.6080 9.1337 1.8157 3.9284 20.1162 -357.2323 -242.9481 -149.0110 40.7528 -10.6160 -3.7142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF60 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972675 RMSD=1.034e-09 Dipole=-0.1428099,-0.2040288,-0.6740196 Quadrupole=-4.5990533,0.2139099,4.3851434,9.0537109,-4.4647894,9.2518304 PG=C01 [X(H11O6)] 0 -0.4065695394 1.5862579325 -0.248666713 0 -0.7849688588 1.2116888876 1.2517614345 0 0.2558007989 2.2850584398 -0.291313537 0 -1.2943683458 1.5416149112 -1.6238205206 0 0.2294872047 0.2518519189 -0.6836866267 0 2.6883668135 -2.0763847277 0.9204972413 0 -0.4390518768 -1.7675041748 1.4765796956 0 -0.0799353565 -1.5456419429 0.5954378485 0 -1.0098410731 0.8914912789 2.1883067033 0 -1.9487301382 1.0788145616 2.3036095431 0 -0.6931427133 -0.8899079767 1.8306807372 0 2.1319520714 -1.299447735 -0.2838946943 0 0.6015582001 -0.6761282019 -0.9197328937 0 0.259345035 -0.8979183116 -1.7934372604 0 -1.8472236 1.4715858751 -2.46006037 0 -1.5017390374 0.6948946746 -2.9151161605 0 2.9631072319 -1.658047919 0.0960970435 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.7701057666 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) -0.0128393417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592097 0.000000 0.963782 2.148582 0.000000 1.637445 2.938930 2.175157 0.000000 1.540925 2.386706 2.070888 2.206689 0.000000 4.935638 4.794291 5.138876 5.951945 3.747023 0.000000 3.771638 3.007623 4.475660 4.614577 3.031748 3.191455 0.000000 3.260061 2.920737 3.946304 3.991379 2.227754 2.837402 0.977036 0.000000 2.604895 1.014993 3.113261 3.877619 3.192713 4.908398 2.811159 3.056399 0.000000 3.024876 1.574287 3.612286 4.008376 3.788461 5.776760 3.326355 3.646645 0.964312 0.000000 3.246107 2.181809 3.934942 4.267008 2.911512 3.697400 0.979860 1.527035 1.844337 2.382442 0.000000 3.843518 4.143968 4.045823 4.648302 2.487114 1.537462 3.150938 2.392965 4.558822 5.385469 3.552508 0.000000 2.566134 3.194010 3.046816 3.001443 1.027279 3.114793 2.831304 1.875161 3.835877 4.469198 3.047413 1.770571 0.000000 3.000148 3.848931 3.519621 2.897260 1.598252 3.828103 3.454989 2.498276 4.546109 5.056566 3.747203 2.438566 0.964189 0.000000 2.641760 3.869568 3.128564 1.004913 2.992655 6.677413 5.288836 4.643602 4.758680 4.780912 5.031800 5.314900 3.603029 3.239841 0.000000 3.017263 4.259543 3.535804 1.558006 2.858795 6.320515 5.145843 4.400627 5.130842 5.251885 5.068335 4.909627 3.207042 2.626144 0.964202 0.000000 4.690320 4.859941 4.798717 5.596611 3.424684 0.964429 3.673200 3.085788 5.163507 6.040668 4.119100 0.981737 2.751907 3.385036 6.282343 5.876955 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:1.3816,.111,.9206;.8053,1.5781,.696;1.4161,-.1253,1.8543;2.4686,-.7599,.0596;.2692,-.7002,.2287;-3.4735,-.5537,.3325;-1.4377,1.2946,-1.2875;-1.1878,.3758,-1.0683;.3822,2.4791,.4978;1.0747,2.9983,.0726;-.8402,1.8204,-.7161;-2.1383,-1.3159,.332;-.4842,-1.175,-.2835;-.0643,-1.8436,-.8371;3.1103,-1.2889,-.5044;2.5573,-1.9325,-.9624;-3.0631,-1.3635,.658; 1.7251679 1.0664960 0.7907099 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= 6.76D-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 -458.397267546154 -458.397267546 1 4.568386114334e+02 -1.638443082456e+03 4.514430282210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT237.900S Tue Jul 18 13:40:10 2023 -19.11088 -19.10799 -19.10394 -19.09993 -19.09987 -19.05677 -1.00412 -0.99586 -0.98817 -0.98547 -0.98058 -0.91073 -0.52203 -0.51888 -0.51439 -0.50792 -0.50319 -0.42689 -0.40372 -0.39736 -0.38681 -0.37085 -0.35894 -0.31446 -0.31104 -0.30836 -0.30457 -0.30292 -0.26954 -0.26631 0.01439 0.05193 0.05657 0.08322 0.10006 0.10490 0.11252 0.12873 0.13000 0.14530 0.15214 0.15708 0.16995 0.17327 0.17838 0.19285 0.19645 0.20412 0.21708 0.22167 0.22857 0.24691 0.24968 0.25329 0.26199 0.28072 0.28745 0.29265 0.30377 0.31687 0.33345 0.33502 0.36306 0.38739 0.45959 0.51101 0.52394 0.53142 0.53770 0.56424 0.58946 0.60511 0.61040 0.62096 0.63236 0.64632 0.93660 0.95164 0.95581 0.96775 0.98047 0.98523 0.99456 1.00563 1.01612 1.02503 1.02767 1.05264 1.08174 1.08679 1.09016 1.12381 1.13577 1.19783 1.24190 1.25809 1.26489 1.28249 1.30955 1.31161 1.32528 1.35612 1.38551 1.39131 1.40628 1.42930 1.45071 1.48221 1.50663 1.51705 1.53076 1.53482 1.56870 1.57962 1.61539 1.62733 1.67583 1.68838 1.73256 1.75210 1.79041 1.80599 1.93166 2.03474 2.05237 2.06427 2.08459 2.09865 2.25489 2.30101 2.37210 2.39527 2.44904 2.47583 2.49858 2.55224 2.56525 2.61314 2.69613 2.69995 2.75013 2.76492 2.77405 2.83811 2.98989 3.06458 3.08680 3.10462 3.10897 3.12467 3.13440 3.14697 3.15215 3.16104 3.16541 3.20696 3.24658 3.26926 3.31314 3.32616 3.33390 3.34175 3.38179 3.67781 3.70415 3.70966 3.72686 3.76790 3.90086 3.90719 3.91892 3.92586 3.93790 3.94971 4.94431 4.95237 4.97145 5.01418 5.03624 5.09780 5.16065 5.33010 5.34237 5.34953 5.40319 5.46850 5.58167 5.65172 5.66619 5.69318 5.72596 5.75423 49.87537 49.88869 49.89681 49.91364 49.93399 50.00100 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 -1.127110 0.440868 0.285198 0.436379 0.457004 0.310636 -0.779359 0.371841 -0.784949 0.305544 0.387328 0.425229 -0.837985 0.323335 -0.773893 0.302317 -0.742382 -1.00000 0.5669 -1.4497 -0.9553 1.8264 -81.5471 -50.6120 -48.5668 1.3092 1.3469 5.5473 -21.3052 9.6300 11.6752 1.3092 1.3469 5.5473 -56.8658 -7.6017 10.6723 36.6695 53.8197 0.6113 16.9604 -14.9449 -20.7028 -16.9581 -1444.2425 -567.6580 -204.7160 12.2689 69.6080 9.1337 1.8157 3.9284 20.1162 -357.2323 -242.9481 -149.0110 40.7528 -10.6160 -3.7142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF60 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972675 RMSD=1.034e-09 Dipole=-0.1428099,-0.2040288,-0.6740196 Quadrupole=-4.5990533,0.2139099,4.3851434,9.0537109,-4.4647894,9.2518304 PG=C01 [X(H11O6)] 0 -0.4065695394 1.5862579325 -0.248666713 0 -0.7849688588 1.2116888876 1.2517614345 0 0.2558007989 2.2850584398 -0.291313537 0 -1.2943683458 1.5416149112 -1.6238205206 0 0.2294872047 0.2518519189 -0.6836866267 0 2.6883668135 -2.0763847277 0.9204972413 0 -0.4390518768 -1.7675041748 1.4765796956 0 -0.0799353565 -1.5456419429 0.5954378485 0 -1.0098410731 0.8914912789 2.1883067033 0 -1.9487301382 1.0788145616 2.3036095431 0 -0.6931427133 -0.8899079767 1.8306807372 0 2.1319520714 -1.299447735 -0.2838946943 0 0.6015582001 -0.6761282019 -0.9197328937 0 0.259345035 -0.8979183116 -1.7934372604 0 -1.8472236 1.4715858751 -2.46006037 0 -1.5017390374 0.6948946746 -2.9151161605 0 2.9631072319 -1.658047919 0.0960970435 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.4066,1.5863,-.2487;-.785,1.2117,1.2518;.2558,2.2851,-.2913;-1.2944,1.5416,-1.6238;.2295,.2519,-.6837;2.6884,-2.0764,.9205;-.4391,-1.7675,1.4766;-.0799,-1.5456,.5954;-1.0098,.8915,2.1883;-1.9487,1.0788,2.3036;-.6931,-.8899,1.8307;2.132,-1.2994,-.2839;.6016,-.6761,-.9197;.2593,-.8979,-1.7934;-1.8472,1.4716,-2.4601;-1.5017,.6949,-2.9151;2.9631,-1.658,.0961; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 271.7701057666 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) -0.0128393417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592097 0.000000 0.963782 2.148582 0.000000 1.637445 2.938930 2.175157 0.000000 1.540925 2.386706 2.070888 2.206689 0.000000 4.935638 4.794291 5.138876 5.951945 3.747023 0.000000 3.771638 3.007623 4.475660 4.614577 3.031748 3.191455 0.000000 3.260061 2.920737 3.946304 3.991379 2.227754 2.837402 0.977036 0.000000 2.604895 1.014993 3.113261 3.877619 3.192713 4.908398 2.811159 3.056399 0.000000 3.024876 1.574287 3.612286 4.008376 3.788461 5.776760 3.326355 3.646645 0.964312 0.000000 3.246107 2.181809 3.934942 4.267008 2.911512 3.697400 0.979860 1.527035 1.844337 2.382442 0.000000 3.843518 4.143968 4.045823 4.648302 2.487114 1.537462 3.150938 2.392965 4.558822 5.385469 3.552508 0.000000 2.566134 3.194010 3.046816 3.001443 1.027279 3.114793 2.831304 1.875161 3.835877 4.469198 3.047413 1.770571 0.000000 3.000148 3.848931 3.519621 2.897260 1.598252 3.828103 3.454989 2.498276 4.546109 5.056566 3.747203 2.438566 0.964189 0.000000 2.641760 3.869568 3.128564 1.004913 2.992655 6.677413 5.288836 4.643602 4.758680 4.780912 5.031800 5.314900 3.603029 3.239841 0.000000 3.017263 4.259543 3.535804 1.558006 2.858795 6.320515 5.145843 4.400627 5.130842 5.251885 5.068335 4.909627 3.207042 2.626144 0.964202 0.000000 4.690320 4.859941 4.798717 5.596611 3.424684 0.964429 3.673200 3.085788 5.163507 6.040668 4.119100 0.981737 2.751907 3.385036 6.282343 5.876955 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:1.3816,.111,.9206;.8053,1.5781,.696;1.4161,-.1253,1.8543;2.4686,-.7599,.0596;.2692,-.7002,.2287;-3.4735,-.5537,.3325;-1.4377,1.2946,-1.2875;-1.1878,.3758,-1.0683;.3822,2.4791,.4978;1.0747,2.9983,.0726;-.8402,1.8204,-.7161;-2.1383,-1.3159,.332;-.4842,-1.175,-.2835;-.0643,-1.8436,-.8371;3.1103,-1.2889,-.5044;2.5573,-1.9325,-.9624;-3.0631,-1.3635,.658; 1.7251679 1.0664960 0.7907099 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= 4.21D-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 -458.401366475355 -458.412720485355 -0.011354009999 -458.412777184744 -0.000056699390 -458.412789709815 -0.000012525071 -458.412797396982 -0.000007687167 -458.412797440341 -0.000000043359 -458.412797459293 -0.000000018952 -458.412797459426 -0.000000000133 -458.412797459524 -0.000000000098 -458.412797460 9 4.567907421724e+02 -1.638583215885e+03 4.516155009984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT384.500S Tue Jul 18 13:40:58 2023 -19.11101 -19.10765 -19.10379 -19.10003 -19.09986 -19.05668 -1.00314 -0.99478 -0.98714 -0.98438 -0.97950 -0.90990 -0.52091 -0.51781 -0.51323 -0.50676 -0.50209 -0.42665 -0.40377 -0.39760 -0.38723 -0.37096 -0.35896 -0.31496 -0.31141 -0.30872 -0.30506 -0.30328 -0.26949 -0.26604 0.01279 0.05032 0.05497 0.08107 0.09839 0.10293 0.11168 0.12808 0.12901 0.14427 0.15080 0.15565 0.16889 0.17218 0.17741 0.19106 0.19424 0.20217 0.21480 0.21860 0.22512 0.24287 0.24662 0.25186 0.25773 0.27649 0.28378 0.28814 0.29736 0.31108 0.32501 0.32926 0.34762 0.36176 0.44190 0.48776 0.50658 0.50931 0.51183 0.52706 0.53483 0.55461 0.56211 0.57303 0.58935 0.60667 0.60980 0.64854 0.66340 0.67668 0.69801 0.70149 0.71156 0.72236 0.74575 0.75604 0.76730 0.77784 0.79925 0.80981 0.81797 0.82929 0.84112 0.86103 0.86789 0.87353 0.90008 0.91232 0.92673 0.93034 0.93377 0.95568 0.96803 0.97195 0.99081 0.99944 1.00129 1.01233 1.02185 1.02756 1.04692 1.05125 1.07126 1.07425 1.09277 1.10908 1.12401 1.14085 1.14354 1.14407 1.16418 1.17609 1.18619 1.19321 1.21084 1.22237 1.25667 1.26442 1.29317 1.30114 1.31566 1.33278 1.35090 1.39112 1.42713 1.43015 1.44216 1.47062 1.47854 1.51000 1.53340 1.56266 1.57561 1.58393 1.59347 1.59894 1.61715 1.63482 1.65625 1.69985 1.72722 1.77244 1.87158 1.87531 1.91156 1.95096 2.03254 2.11503 2.20749 2.25494 2.34627 2.38945 2.51107 2.66576 2.68044 2.72294 2.73107 2.74830 2.75315 2.78876 2.84697 2.86313 2.89328 2.97012 3.07893 3.10483 3.12549 3.12621 3.17188 3.18121 3.20314 3.22173 3.25625 3.26839 3.28275 3.29572 3.32051 3.36262 3.38093 3.38719 3.40465 3.42632 3.42960 3.43740 3.44166 3.47894 3.48854 3.49865 3.51772 3.52792 3.57603 3.62445 3.65632 3.75021 3.82273 3.82796 3.88318 3.94652 3.98189 3.99220 3.99347 4.02724 4.05926 4.08583 4.10793 4.12855 4.14648 4.16640 4.19256 4.23069 4.26725 4.28642 4.30734 4.31377 4.38256 4.42023 4.65549 4.65864 4.66911 4.69686 4.74251 4.78212 4.84605 4.88305 4.92701 4.94368 4.96316 5.00272 5.01098 5.01278 5.02352 5.02536 5.03299 5.07385 5.13386 5.15518 5.16161 5.17718 5.19754 5.22890 5.24653 5.25757 5.27151 5.28617 5.31118 5.32497 5.32919 5.33454 5.35326 5.35814 5.38357 5.42136 5.42915 5.45103 5.45681 5.46367 5.46943 5.48407 5.54341 5.57869 5.58353 5.58756 5.59161 5.60380 5.60606 5.61387 5.61834 5.63912 5.68484 5.73700 5.74198 5.79550 5.84237 5.89696 5.96575 6.02368 6.83238 6.88116 6.92971 6.97275 6.98953 7.00550 7.01065 7.03976 7.07192 7.09979 7.14016 14.32742 14.33605 14.34373 14.35023 14.35510 14.36004 14.37181 14.38722 14.40329 14.40412 14.41204 14.41655 14.45826 14.46507 14.48022 14.50428 14.54961 14.57840 14.59108 14.63700 14.63961 14.65124 14.67452 14.69435 14.95956 15.03553 15.04144 15.06580 15.08999 15.10570 50.00851 50.02328 50.03156 50.03705 50.06504 50.13528 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 -1.200577 0.563205 0.253742 0.532553 0.586988 0.302985 -0.855685 0.417905 -0.864279 0.283245 0.432143 0.488854 -0.869589 0.277078 -0.844998 0.296839 -0.800408 -1.00000 0.4297 -1.4063 -0.9364 1.7433 -79.8461 -49.9586 -48.1444 1.3398 1.1765 5.2590 -20.5298 9.3578 11.1720 1.3398 1.1765 5.2590 -54.4564 -7.0283 10.2944 34.2312 51.6584 0.5012 15.8067 -14.5660 -20.1349 -15.8343 -1411.9931 -561.8804 -202.2923 12.1119 64.5613 10.3729 1.4982 4.2196 18.5143 -350.8188 -239.5672 -146.9323 37.1133 -11.6832 -3.8752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF60water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4127975 RMSD=5.039e-09 Dipole=-0.1099087,-0.2314303,-0.6362362 Quadrupole=-4.3042074,0.0833311,4.2208763,8.6973804,-4.3537477,8.9136587 PG=C01 [X(H11O6)] 0 -0.4065695394 1.5862579325 -0.248666713 0 -0.7849688588 1.2116888876 1.2517614345 0 0.2558007989 2.2850584398 -0.291313537 0 -1.2943683458 1.5416149112 -1.6238205206 0 0.2294872047 0.2518519189 -0.6836866267 0 2.6883668135 -2.0763847277 0.9204972413 0 -0.4390518768 -1.7675041748 1.4765796956 0 -0.0799353565 -1.5456419429 0.5954378485 0 -1.0098410731 0.8914912789 2.1883067033 0 -1.9487301382 1.0788145616 2.3036095431 0 -0.6931427133 -0.8899079767 1.8306807372 0 2.1319520714 -1.299447735 -0.2838946943 0 0.6015582001 -0.6761282019 -0.9197328937 0 0.259345035 -0.8979183116 -1.7934372604 0 -1.8472236 1.4715858751 -2.46006037 0 -1.5017390374 0.6948946746 -2.9151161605 0 2.9631072319 -1.658047919 0.0960970435