Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization acidity/ CONF40 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:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187281/Gau-25751.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187281/" 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/ CONF40 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 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9598 1.5001 1.5789 1.5109 0.9748 1.8852 1.029 1.0076 1.022 0.9865 0.9612 1.731 0.9724 1.9394 0.9615 0.9667 0.9636 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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 114.3303 120.6292 118.5562 92.7727 97.5913 107.735 103.7783 102.7622 87.3308 102.7236 97.1517 97.7148 102.8056 99.6005 88.7055 98.8782 104.0445 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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 1 1 1 7 9 9 1 1 1 7 9 2 4 5 6 8 10 2 4 5 6 8 10 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 9 5 4 4 2 2 9 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.9428 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 172.7419 171.5853 171.0681 174.1964 170.3023 185.8365 183.9726 172.9933 182.3659 180.3011 172.7418 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 12 173.4684 -90.6696 -67.0771 28.7848 30.6203 126.4823 91.3629 -167.8827 -33.9108 66.8435 -141.7879 -41.0335 -174.4878 87.9241 62.4776 -35.1105 -31.7964 -129.3845 -47.8754 -151.8878 -22.6643 -124.6186 24.6 127.9794 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 304 204 291.6242938649 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 2.89D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 50 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00175 0.00279 0.00365 0.00378 0.00680 0.00863 0.01366 0.01796 0.01911 0.01948 0.02439 0.02665 0.03366 0.03699 0.04066 0.04456 0.04856 0.05211 0.05736 0.06036 0.06625 0.06824 0.07686 0.08514 0.08726 0.09624 0.10436 0.11004 0.11664 0.12403 0.13454 0.15954 0.42176 0.44046 0.44710 0.49171 0.51822 0.52239 0.52834 0.55198 0.55441 0.56079 0.62051 1.54852 -5.94451351e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81990 2.96391 3.11095 2.98281 1.84978 3.51908 1.92756 1.89525 1.92036 1.86674 1.82312 3.32324 1.85203 3.50977 1.82259 1.84360 1.82306 1.99506 2.15983 2.05590 1.63250 1.64927 1.86136 1.83430 1.80136 1.58823 1.80824 1.77734 1.77043 1.83671 1.90632 1.59895 1.91181 1.83462 3.01050 3.07803 3.00937 3.02413 3.02512 3.00519 3.26226 3.21174 3.03139 3.18058 3.16271 3.05939 2.49270 -2.02099 -1.65390 0.11559 0.00337 1.77287 2.21347 -2.10244 -0.04300 1.92428 -1.90764 0.05963 -2.56208 1.80850 1.60664 -0.30596 -0.04440 -1.95700 -1.85107 2.51551 0.10331 -1.70274 -0.03279 1.80945 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00012 -0.00024 0.00010 -0.00002 0.00004 -0.00001 0.00004 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00036 0.00040 -0.00011 0.00008 0.00001 -0.00008 -0.00002 0.00004 0.00002 0.00031 0.00012 0.00000 0.00016 -0.00000 0.00077 -0.00001 0.00000 -0.00007 0.00002 -0.00004 -0.00004 -0.00002 -0.00007 -0.00010 0.00005 0.00010 -0.00011 -0.00005 0.00025 0.00057 -0.00005 0.00028 0.00001 0.00034 -0.00070 -0.00048 -0.00021 0.00001 -0.00021 0.00001 0.00016 -0.00063 -0.00004 -0.00083 0.00007 -0.00073 0.00094 0.00083 -0.00004 -0.00006 -0.00011 -0.00006 -0.00000 0.00018 0.00028 0.00006 -0.00001 0.00025 -0.00006 -0.00006 -0.00000 -0.00002 0.00000 0.00034 -0.00002 0.00030 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00008 -0.00001 0.00019 -0.00007 -0.00006 -0.00002 0.00005 0.00001 0.00005 -0.00019 -0.00006 0.00005 -0.00008 -0.00001 -0.00007 -0.00003 -0.00018 0.00004 0.00011 -0.00005 -0.00014 -0.00036 -0.00023 -0.00006 0.00017 -0.00012 -0.00009 -0.00010 -0.00004 -0.00011 -0.00004 0.00008 0.00014 0.00011 0.00005 0.00002 -0.00004 0.00008 0.00003 0.00015 0.00017 0.00010 0.00012 0.00008 0.00010 0.00014 0.00028 -0.00018 -0.00019 -0.00009 -0.00019 -0.00000 0.00006 0.00005 0.00017 -0.00003 0.00029 -0.00007 -0.00002 -0.00005 -0.00002 -0.00000 0.00033 -0.00002 0.00024 -0.00001 0.00001 -0.00002 -0.00002 -0.00033 0.00032 -0.00012 0.00027 -0.00006 -0.00014 -0.00004 0.00010 0.00002 0.00036 -0.00007 -0.00006 0.00021 -0.00008 0.00077 -0.00008 -0.00003 -0.00025 0.00006 0.00007 -0.00009 -0.00016 -0.00043 -0.00033 -0.00001 0.00027 -0.00023 -0.00014 0.00014 0.00053 -0.00016 0.00023 0.00009 0.00048 -0.00059 -0.00043 -0.00018 -0.00003 -0.00012 0.00003 0.00031 -0.00046 0.00007 -0.00071 0.00015 -0.00063 0.00109 0.00111 -0.00022 -0.00026 -0.00020 -0.00025 1.81989 2.96397 3.11100 2.98298 1.84976 3.51937 1.92750 1.89523 1.92031 1.86672 1.82312 3.32357 1.85200 3.51001 1.82258 1.84361 1.82304 1.99505 2.15951 2.05622 1.63238 1.64954 1.86129 1.83417 1.80132 1.58833 1.80827 1.77770 1.77036 1.83665 1.90653 1.59887 1.91258 1.83454 3.01047 3.07777 3.00942 3.02420 3.02503 3.00503 3.26183 3.21141 3.03138 3.18084 3.16247 3.05925 2.49284 -2.02046 -1.65406 0.11582 0.00347 1.77335 2.21288 -2.10287 -0.04318 1.92425 -1.90777 0.05967 -2.56177 1.80804 1.60671 -0.30667 -0.04425 -1.95763 -1.84998 2.51662 0.10309 -1.70300 -0.03299 1.80920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.001399 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.972284e-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 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.963 1.5684 1.6462 1.5784 0.9789 1.8622 1.02 1.0029 1.0162 0.9878 0.9648 1.7586 0.98 1.8573 0.9645 0.9756 0.9647 -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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 114.3087 123.7492 117.7947 93.5353 94.4963 106.6478 105.0979 103.2104 90.9991 103.6047 101.8341 101.4381 105.2358 109.2239 91.6132 109.5388 105.116 -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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 9 1 1 1 7 9 9 1 1 1 7 2 4 5 6 8 10 2 4 5 6 8 17 15 13 17 15 13 17 15 13 17 15 4 2 2 9 5 4 4 2 2 9 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4887 -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 = 0.0 176.3579 172.424 173.2697 173.3264 172.1848 186.9136 184.0192 173.6858 182.2336 181.2098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 142.8212 -115.7944 -94.7617 6.6226 0.1934 101.5777 126.8223 -120.461 -2.4638 110.2529 -109.3 3.4167 -146.7964 103.6196 92.0536 -17.5303 -2.5441 -112.128 -106.0585 144.1281 5.9191 -97.5598 -1.8786 -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) -0.0154368402 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:.7827,-.0472,-1.3669;1.4927,.3888,1.4858;.8594,-.1035,-2.322;-.3129,.8582,-.8871;.2418,-1.2718,-.5298;1.9151,.579,-.5871;-2.8669,-.5841,-.2633;-2.2521,.1851,-.3214;.8204,-.0002,2.0747;.4422,-.7107,1.5292;-2.8591,-.951,-1.1517;2.3398,1.9254,.086;-.1501,-1.9207,.1341;-1.0843,-1.6726,.1482;-1.042,1.4186,-.4253;-.7497,1.4346,.4928;2.5794,.9944,.0693; 0.000000 2.971872 0.000000 0.959819 3.891354 0.000000 1.500118 3.018410 2.087588 0.000000 1.578907 2.895698 2.226746 2.229900 0.000000 1.510863 2.124008 2.142514 2.265367 2.495793 0.000000 3.850413 4.797113 4.284168 2.998756 3.195001 4.932099 0.000000 3.218237 4.163068 3.710364 2.129241 2.895823 4.194235 0.986464 0.000000 3.442162 0.974777 4.398117 3.285328 2.955581 2.935855 4.404978 3.900800 0.000000 2.990609 1.521328 3.921062 2.978303 2.143501 2.883017 3.765595 3.389242 0.972361 0.000000 3.758445 5.262117 3.989349 3.134755 3.178917 5.045117 0.961166 1.532510 4.985268 4.259590 0.000000 2.902821 2.244512 3.479379 3.020265 3.873310 1.563935 5.790416 4.927438 3.157728 3.554232 6.069066 0.000000 2.575434 3.140023 3.217690 2.965051 1.007635 3.321724 3.053732 3.010037 2.897649 1.939402 3.151562 4.581885 0.000000 2.902239 3.560802 3.513096 2.841101 1.542356 3.821903 2.128799 2.243972 3.183736 2.272125 2.315290 4.967195 0.966676 0.000000 2.522862 3.337229 3.086990 1.029034 2.982846 3.078254 2.714275 1.731042 3.425088 3.249127 3.073183 3.457532 3.501269 3.144166 0.000000 2.828834 2.666042 3.588534 1.557872 3.058312 2.999866 3.021521 2.116929 2.650673 2.664035 3.583999 3.154510 3.427210 3.144033 0.963591 0.000000 2.524986 1.885186 3.143551 3.049284 3.310388 1.022027 5.680151 4.914330 2.846903 3.099377 5.903585 0.961470 3.993950 4.532229 3.679513 3.384605 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:.5049,-.9352,1.1461;1.7391,.9549,-.7868;.4147,-1.605,1.8276;-.21,-1.2552,-.1333;-.2175,.4613,1.29;1.8725,-.6871,.5538;-2.9351,-.0177,-.3202;-2.1483,-.5264,-.6289;1.0847,1.6037,-1.1047;.4454,1.6402,-.373;-3.1662,-.437,.5132;2.7513,-1.046,-.6891;-.6661,1.3581,1.191;-1.4815,1.1376,.721;-.6755,-1.3339,-1.0477;-.2521,-.6387,-1.5634;2.7187,-.4249,.0441; 2.2929705 1.2099408 1.1160277 -19.11158 -19.10253 -19.09972 -19.09858 -19.09670 -19.05900 -1.00645 -0.99805 -0.98548 -0.98325 -0.98072 -0.91605 -0.51893 -0.51450 -0.50996 -0.50647 -0.50344 -0.43097 -0.40139 -0.39656 -0.39289 -0.37982 -0.35743 -0.31343 -0.30857 -0.30544 -0.30219 -0.30143 -0.27225 -0.26786 0.01706 0.05369 0.07420 0.07865 0.09252 0.11409 0.12389 0.12439 0.13612 0.15138 0.15476 0.16876 0.17281 0.18286 0.18969 0.20099 0.20656 0.21164 0.22660 0.23193 0.23721 0.24244 0.25590 0.26260 0.26826 0.27230 0.29130 0.33213 0.34028 0.36891 0.39994 0.41512 0.42421 0.46781 0.48305 0.51828 0.53505 0.54275 0.54492 0.56021 0.58366 0.61624 0.62143 0.62880 0.63880 0.67591 0.93150 0.95550 0.95999 0.97467 0.99407 1.00729 1.01334 1.02292 1.04431 1.04556 1.05325 1.07294 1.07721 1.09316 1.11257 1.12480 1.13594 1.15145 1.23804 1.25893 1.26654 1.29445 1.30897 1.32436 1.33219 1.35046 1.38369 1.39198 1.42293 1.45264 1.45981 1.48163 1.50290 1.53115 1.56157 1.56924 1.59651 1.62652 1.64035 1.66198 1.69046 1.71857 1.74355 1.78184 1.80193 1.84109 1.98668 2.04592 2.06824 2.08664 2.09390 2.16035 2.20000 2.29944 2.35626 2.41908 2.47161 2.51307 2.60241 2.61882 2.68504 2.69558 2.71106 2.73014 2.76367 2.77776 2.80902 2.86942 2.98990 3.08542 3.10427 3.11144 3.12314 3.13572 3.13946 3.14532 3.15817 3.16720 3.17456 3.20857 3.28463 3.30728 3.32818 3.35707 3.37082 3.39942 3.40466 3.66862 3.72782 3.73411 3.77724 3.80848 3.90311 3.93119 3.94694 3.95415 3.95961 3.97381 4.98804 5.00811 5.03637 5.05534 5.07466 5.08628 5.09759 5.33534 5.35614 5.40493 5.41982 5.48689 5.59436 5.68234 5.72520 5.74042 5.77930 5.79184 49.89085 49.90435 49.91933 49.92804 49.94460 50.04138 1-A. -1.5442 -4.7260 0.9003 5.0527 -63.7768 -56.4432 -49.7568 -2.9676 -8.6337 -3.0406 -7.1178 0.2157 6.9021 -2.9676 -8.6337 -3.0406 -13.9798 -19.8471 0.7269 -0.3205 -16.7041 11.1950 1.8904 -17.6392 12.3347 17.0374 -1051.4904 -404.5266 -276.4480 14.8991 -119.6550 -28.2323 -18.4830 2.2329 -16.3333 -198.6411 -181.5911 -129.5934 11.2167 5.4721 -9.6774 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; 0.000000 3.123614 0.000000 0.963049 3.964714 0.000000 1.568433 3.597510 2.151983 0.000000 1.646244 2.921704 2.323610 2.342761 0.000000 1.578435 2.146412 2.199224 2.310757 2.586590 0.000000 3.969007 4.523032 4.688489 3.072467 3.126940 4.657589 0.000000 3.338872 4.252360 4.036282 2.201025 2.901360 4.015392 0.987837 0.000000 3.640151 0.978864 4.507090 4.074263 2.968061 2.980314 4.329706 4.277747 0.000000 3.131848 1.535299 3.993901 3.595849 2.126107 2.921112 3.649810 3.664146 0.980050 0.000000 4.452597 5.404795 5.036743 3.541769 3.625320 5.358790 0.964756 1.550174 5.209303 4.458736 0.000000 2.992904 2.366310 3.609197 3.037516 3.880809 1.572916 5.164309 4.474008 3.302533 3.610535 5.967498 0.000000 2.639977 3.111012 3.315070 3.101091 1.002923 3.385580 2.868466 2.970578 2.829644 1.857288 3.368164 4.524955 0.000000 2.977436 3.478929 3.705780 2.921893 1.554969 3.752756 1.910389 2.159055 3.183639 2.268145 2.430465 4.690508 0.975589 0.000000 2.586026 4.152431 3.131202 1.020022 3.106158 3.129107 2.741992 1.758583 4.565187 4.128638 3.165003 3.465601 3.676468 3.237679 0.000000 2.986837 3.909204 3.614987 1.577443 3.601002 3.026266 3.196594 2.267270 4.411313 4.176642 3.776121 2.910592 4.147162 3.740984 0.964722 0.000000 2.589945 1.862217 3.188141 3.114625 3.389431 1.016211 5.223790 4.618110 2.831830 3.106812 6.015782 0.964472 4.043109 4.396511 3.769260 3.425221 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:.5121,-.9826,1.2559;1.9002,.9707,-.7477;.6079,-1.5397,2.0356;-.5155,-1.5209,.2003;-.1512,.5239,1.2842;1.7173,-.9271,.2383;-2.6036,.5643,-.6553;-2.152,-.3142,-.6425;1.5221,1.8734,-.7624;.7827,1.817,-.1216;-3.4499,.4183,-.2158;2.1667,-1.3341,-1.2131;-.5356,1.4374,1.1305;-1.3094,1.2679,.5611;-1.197,-1.785,-.5112;-.6854,-1.9049,-1.3203;2.4381,-.7896,-.4648; 1.8855040 1.3168215 1.0275470 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= 4.07D-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 -6.07535869e-01 -1.85934500e+00 3.54223769e-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 0.001451181 -0.002471898 -0.004382390 0.002320861 0.001877162 -0.002217129 0.000729835 -0.000368810 -0.003401085 -0.001045489 0.000917086 0.001006168 0.000317840 0.000403194 -0.000031654 0.000222410 0.000160940 0.000592309 -0.000777739 -0.001286933 0.002949978 0.001249823 0.001606085 0.000141327 -0.000344525 0.000791375 0.004361543 -0.002194202 -0.003156030 -0.002477433 -0.001252554 -0.002208392 -0.003388332 0.000587141 0.003543987 0.000356783 0.001353700 -0.002222018 0.002061875 -0.004127630 0.000154010 0.000457563 -0.001366667 0.001851688 -0.000903619 0.000549042 0.001236025 0.002894479 0.002326973 -0.000827471 0.001979616 0.004382390 0.001972931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400787706767 -458.400788631239 -0.000000924472 -458.400788630604 0.000000000635 -458.400788643436 -0.000000012831 -458.400788643682 -0.000000000246 -458.400788643690 -0.000000000008 -458.400788643695 -0.000000000005 -458.400788644 7 4.568447287328e+02 -1.665250909004e+03 4.650955888337e+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) PT10180.700S Tue Jul 18 13:29:36 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 -1.141064 0.371003 0.307093 0.450883 0.420423 0.450676 -0.746310 0.431119 -0.756468 0.359345 0.304730 0.297172 -0.789517 0.328857 -0.790771 0.296402 -0.793574 -1.00000 -19.11600 -19.10544 -19.10323 -19.09853 -19.09651 -19.05460 -1.00763 -0.99553 -0.98830 -0.98392 -0.97683 -0.90774 -0.52511 -0.51581 -0.51184 -0.50704 -0.50296 -0.42774 -0.40113 -0.39183 -0.39159 -0.37736 -0.35771 -0.31530 -0.31015 -0.30663 -0.30375 -0.30080 -0.26731 -0.26488 0.01602 0.05523 0.06876 0.07622 0.09952 0.11259 0.11829 0.12467 0.13021 0.15119 0.15982 0.16478 0.17339 0.17877 0.18393 0.19488 0.20013 0.21096 0.22418 0.23503 0.24083 0.25270 0.25794 0.27035 0.27836 0.28326 0.28767 0.29662 0.31915 0.33233 0.35591 0.37909 0.43401 0.44440 0.46380 0.50931 0.51975 0.53423 0.54385 0.57478 0.59135 0.60311 0.61993 0.63157 0.64387 0.65878 0.94045 0.94995 0.96274 0.97091 0.99012 1.00475 1.00863 1.01706 1.02940 1.04809 1.07015 1.08155 1.08577 1.10141 1.10270 1.13118 1.14262 1.15627 1.23275 1.24544 1.26481 1.27836 1.28978 1.30078 1.33048 1.34527 1.36164 1.39268 1.42749 1.43003 1.46026 1.50148 1.51374 1.52207 1.55077 1.57390 1.59243 1.61489 1.63335 1.64659 1.68897 1.72531 1.74559 1.77070 1.77732 1.79448 1.97539 2.03351 2.05813 2.07729 2.09373 2.18204 2.26862 2.31803 2.34861 2.38846 2.46646 2.55437 2.58192 2.60972 2.61816 2.68232 2.71973 2.73510 2.74180 2.78391 2.78598 2.84725 2.98784 3.04137 3.08804 3.09531 3.10291 3.12158 3.13193 3.14120 3.14613 3.16137 3.17130 3.20861 3.26977 3.28198 3.30325 3.32618 3.34948 3.36278 3.38749 3.67664 3.69274 3.73106 3.74582 3.78034 3.89797 3.91567 3.93160 3.93490 3.94728 3.95538 4.96444 5.00700 5.01536 5.02600 5.06542 5.09064 5.10879 5.33120 5.36388 5.40136 5.41722 5.44660 5.60347 5.66279 5.68838 5.71782 5.74350 5.76649 49.87744 49.89995 49.91719 49.92102 49.93878 50.02439 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 -1.154415 0.387061 0.302471 0.438824 0.409074 0.425830 -0.760933 0.425311 -0.792171 0.372570 0.317283 0.300588 -0.809591 0.381257 -0.768334 0.298100 -0.772924 -1.00000 -1.64635265e+00 -2.38711763e+00 -5.41475296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1846 -6.0674 -1.3763 7.4979 -57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710 -2.4867 -5.9940 8.4807 -7.1195 -2.0686 4.4710 -73.5367 -27.8073 -5.7439 -2.2845 -4.3256 13.8341 8.2140 -28.1721 -0.4530 8.7333 -763.3185 -583.5457 -229.5492 -9.4620 -26.4442 -68.6272 13.6948 -0.2386 0.0165 -267.4876 -179.9289 -123.7705 23.8232 10.8152 -7.1635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4007886 1.344E-9 1.171E-5 -1.6254086,4.9445129,-3.3191043,2.4370196,-3.2139489,6.1340883 C01 [X(H11O6)] -1.6153536 1.8620676 -1.6202901 0.000011646 0.000023289 -0.000004722 0.000001280 -0.000027978 -0.000000574 0.000000987 0.000004733 0.000002141 -0.000038457 0.000007301 0.000003167 -0.000012211 -0.000020409 0.000013502 0.000002216 -0.000011398 0.000000252 0.000004084 -0.000009017 0.000004601 -0.000000824 -0.000004555 -0.000001268 -0.000010365 -0.000009024 -0.000005430 0.000011004 -0.000000146 0.000011438 0.000001980 0.000007944 -0.000008822 0.000001990 -0.000004090 -0.000004520 0.000004657 0.000017942 -0.000020116 -0.000010337 -0.000002058 -0.000011838 0.000021444 0.000013578 0.000000588 0.000007438 -0.000001133 0.000004383 0.000003470 0.000015021 0.000017218 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization acidity/ CONF40 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; Optimization acidity/ CONF40 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/CONF40/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 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.963 1.5684 1.6462 1.5784 0.9789 1.8622 1.02 1.0029 1.0162 0.9878 0.9648 1.7586 0.98 1.8573 0.9645 0.9756 0.9647 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 3 3 3 4 4 5 8 2 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 11 10 10 14 14 8 16 16 6 12 12 114.3087 123.7492 117.7947 93.5353 94.4963 106.6478 105.0979 103.2104 90.9991 103.6047 101.8341 101.4381 105.2358 109.2239 91.6132 109.5388 105.116 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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 1 1 1 7 9 9 1 1 1 7 9 2 4 5 6 8 10 2 4 5 6 8 10 17 15 13 17 15 13 17 15 13 17 15 13 4 2 2 9 5 4 4 2 2 9 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4887 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 176.3579 172.424 173.2697 173.3264 172.1848 186.9136 184.0192 173.6858 182.2336 181.2098 175.2899 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 11 11 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 13 13 17 17 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 4 16 5 14 6 12 142.8212 -115.7944 -94.7617 6.6226 0.1934 101.5777 126.8223 -120.461 -2.4638 110.2529 -109.3 3.4167 -146.7964 103.6196 92.0536 -17.5303 -2.5441 -112.128 -106.0585 144.1281 5.9191 -97.5598 -1.8786 103.674 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. 0.00031 0.00073 0.00161 0.00202 0.00235 0.00321 0.00442 0.00587 0.00747 0.00790 0.00822 0.00852 0.01010 0.01247 0.01389 0.01631 0.01721 0.01751 0.01814 0.02356 0.02371 0.02434 0.02493 0.02808 0.02946 0.03709 0.05075 0.05765 0.07441 0.08046 0.08948 0.10740 0.13398 0.34907 0.36190 0.39631 0.44396 0.45423 0.45594 0.46728 0.52695 0.52759 0.52865 0.52869 0.72418 Angle between quadratic step and forces= 73.44 degrees. 1 2 3 0.00146185 0.00000104 0.00000000 0.00000085 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81990 2.96391 3.11095 2.98281 1.84978 3.51908 1.92756 1.89525 1.92036 1.86674 1.82312 3.32324 1.85203 3.50977 1.82259 1.84360 1.82306 1.99506 2.15983 2.05590 1.63250 1.64927 1.86136 1.83430 1.80136 1.58823 1.80824 1.77734 1.77043 1.83671 1.90632 1.59895 1.91181 1.83462 3.01050 3.07803 3.00937 3.02413 3.02512 3.00519 3.26226 3.21174 3.03139 3.18058 3.16271 3.05939 2.49270 -2.02099 -1.65390 0.11559 0.00337 1.77287 2.21347 -2.10244 -0.04300 1.92428 -1.90764 0.05963 -2.56208 1.80850 1.60664 -0.30596 -0.04440 -1.95700 -1.85107 2.51551 0.10331 -1.70274 -0.03279 1.80945 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00074 0.00068 -0.00034 -0.00004 0.00072 -0.00021 -0.00013 0.00010 -0.00005 0.00001 0.00079 -0.00004 0.00032 -0.00001 0.00003 -0.00000 0.00057 -0.00038 -0.00025 0.00000 0.00112 -0.00050 -0.00015 -0.00003 0.00019 -0.00004 0.00142 -0.00072 -0.00016 0.00023 -0.00006 0.00161 -0.00014 -0.00004 -0.00046 0.00033 0.00038 0.00007 -0.00032 -0.00047 -0.00065 -0.00026 0.00034 -0.00038 -0.00050 -0.00117 0.00034 -0.00065 0.00086 0.00047 0.00198 -0.00133 -0.00143 -0.00126 -0.00137 -0.00082 -0.00092 0.00131 -0.00040 0.00002 -0.00168 -0.00020 -0.00191 0.00266 0.00305 -0.00035 -0.00033 -0.00012 -0.00016 -0.00000 0.00074 0.00068 -0.00034 -0.00004 0.00072 -0.00021 -0.00013 0.00010 -0.00005 0.00001 0.00079 -0.00004 0.00032 -0.00001 0.00003 -0.00000 0.00057 -0.00038 -0.00025 0.00000 0.00112 -0.00050 -0.00015 -0.00003 0.00019 -0.00004 0.00142 -0.00072 -0.00016 0.00023 -0.00006 0.00161 -0.00014 -0.00004 -0.00046 0.00033 0.00038 0.00007 -0.00032 -0.00047 -0.00065 -0.00026 0.00034 -0.00038 -0.00050 -0.00117 0.00034 -0.00065 0.00086 0.00047 0.00198 -0.00133 -0.00143 -0.00126 -0.00137 -0.00082 -0.00092 0.00131 -0.00040 0.00002 -0.00168 -0.00020 -0.00191 0.00266 0.00305 -0.00035 -0.00033 -0.00012 -0.00016 1.81989 2.96465 3.11163 2.98247 1.84974 3.51980 1.92735 1.89512 1.92046 1.86669 1.82313 3.32403 1.85198 3.51009 1.82258 1.84363 1.82306 1.99564 2.15945 2.05565 1.63250 1.65039 1.86086 1.83415 1.80133 1.58842 1.80820 1.77876 1.76971 1.83655 1.90655 1.59889 1.91342 1.83448 3.01046 3.07757 3.00970 3.02451 3.02519 3.00487 3.26179 3.21109 3.03113 3.18092 3.16233 3.05888 2.49153 -2.02065 -1.65456 0.11644 0.00385 1.77485 2.21214 -2.10387 -0.04426 1.92291 -1.90846 0.05871 -2.56077 1.80811 1.60666 -0.30764 -0.04460 -1.95891 -1.84841 2.51856 0.10296 -1.70307 -0.03291 1.80930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005629 0.001462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.421636e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 284.9174537163 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) -0.0141135309 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.123614 0.000000 0.963049 3.964714 0.000000 1.568433 3.597510 2.151983 0.000000 1.646244 2.921704 2.323610 2.342761 0.000000 1.578435 2.146412 2.199224 2.310757 2.586590 0.000000 3.969007 4.523032 4.688489 3.072467 3.126940 4.657589 0.000000 3.338872 4.252360 4.036282 2.201025 2.901360 4.015392 0.987837 0.000000 3.640151 0.978864 4.507090 4.074263 2.968061 2.980314 4.329706 4.277747 0.000000 3.131848 1.535299 3.993901 3.595849 2.126107 2.921112 3.649810 3.664146 0.980050 0.000000 4.452597 5.404795 5.036743 3.541769 3.625320 5.358790 0.964756 1.550174 5.209303 4.458736 0.000000 2.992904 2.366310 3.609197 3.037516 3.880809 1.572916 5.164309 4.474008 3.302533 3.610535 5.967498 0.000000 2.639977 3.111012 3.315070 3.101091 1.002923 3.385580 2.868466 2.970578 2.829644 1.857288 3.368164 4.524955 0.000000 2.977436 3.478929 3.705780 2.921893 1.554969 3.752756 1.910389 2.159055 3.183639 2.268145 2.430465 4.690508 0.975589 0.000000 2.586026 4.152431 3.131202 1.020022 3.106158 3.129107 2.741992 1.758583 4.565187 4.128638 3.165003 3.465601 3.676468 3.237679 0.000000 2.986837 3.909204 3.614987 1.577443 3.601002 3.026266 3.196594 2.267270 4.411313 4.176642 3.776121 2.910592 4.147162 3.740984 0.964722 0.000000 2.589945 1.862217 3.188141 3.114625 3.389431 1.016211 5.223790 4.618110 2.831830 3.106812 6.015782 0.964472 4.043109 4.396511 3.769260 3.425221 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:.5121,-.9826,1.2559;1.9002,.9707,-.7477;.6079,-1.5397,2.0356;-.5155,-1.5209,.2003;-.1512,.5239,1.2842;1.7173,-.9271,.2383;-2.6036,.5643,-.6553;-2.152,-.3142,-.6425;1.5221,1.8734,-.7624;.7827,1.817,-.1216;-3.4499,.4183,-.2158;2.1667,-1.3341,-1.2131;-.5356,1.4374,1.1305;-1.3094,1.2679,.5611;-1.197,-1.785,-.5112;-.6854,-1.9049,-1.3203;2.4381,-.7896,-.4648; 1.8855040 1.3168215 1.0275470 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= 4.07D-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 -458.400788643695 -458.400788644 1 4.568447274008e+02 -1.665250910049e+03 4.650955912105e+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= 2.96D+01 1.47D+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= 9.98D-01 1.61D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.14D-02 1.54D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.33D-05 6.28D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 7.19D-08 3.58D-05. 31 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 7.96D-11 1.24D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.65D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 290 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.607 -3.094 70.529 -0.597 1.175 70.324 65.996 -2.981 64.012 -1.110 0.839 64.860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1253.100S Tue Jul 18 13:32:14 2023 -19.11600 -19.10544 -19.10322 -19.09853 -19.09651 -19.05460 -1.00763 -0.99553 -0.98830 -0.98392 -0.97683 -0.90774 -0.52511 -0.51581 -0.51184 -0.50704 -0.50296 -0.42774 -0.40113 -0.39183 -0.39159 -0.37736 -0.35771 -0.31530 -0.31015 -0.30663 -0.30375 -0.30080 -0.26731 -0.26488 0.01602 0.05523 0.06876 0.07622 0.09952 0.11259 0.11829 0.12467 0.13021 0.15119 0.15982 0.16478 0.17339 0.17877 0.18393 0.19488 0.20013 0.21096 0.22418 0.23503 0.24083 0.25270 0.25794 0.27035 0.27836 0.28326 0.28767 0.29662 0.31915 0.33233 0.35591 0.37909 0.43401 0.44440 0.46380 0.50931 0.51975 0.53423 0.54385 0.57478 0.59135 0.60311 0.61993 0.63157 0.64387 0.65878 0.94045 0.94995 0.96274 0.97091 0.99012 1.00475 1.00863 1.01706 1.02940 1.04809 1.07015 1.08155 1.08577 1.10141 1.10270 1.13118 1.14262 1.15627 1.23275 1.24544 1.26481 1.27836 1.28978 1.30078 1.33048 1.34527 1.36164 1.39268 1.42749 1.43003 1.46026 1.50148 1.51374 1.52207 1.55077 1.57390 1.59243 1.61489 1.63335 1.64659 1.68897 1.72531 1.74559 1.77070 1.77732 1.79448 1.97539 2.03351 2.05813 2.07729 2.09373 2.18204 2.26862 2.31803 2.34861 2.38846 2.46646 2.55437 2.58192 2.60972 2.61816 2.68232 2.71973 2.73510 2.74180 2.78391 2.78598 2.84725 2.98784 3.04137 3.08804 3.09531 3.10291 3.12158 3.13193 3.14120 3.14613 3.16137 3.17130 3.20861 3.26977 3.28198 3.30325 3.32618 3.34948 3.36278 3.38749 3.67664 3.69274 3.73106 3.74582 3.78034 3.89797 3.91567 3.93160 3.93490 3.94728 3.95538 4.96444 5.00700 5.01536 5.02600 5.06542 5.09064 5.10879 5.33120 5.36388 5.40136 5.41722 5.44660 5.60347 5.66279 5.68838 5.71782 5.74350 5.76649 49.87744 49.89995 49.91719 49.92102 49.93878 50.02439 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 -1.154415 0.387061 0.302471 0.438824 0.409074 0.425830 -0.760933 0.425311 -0.792171 0.372570 0.317283 0.300588 -0.809591 0.381257 -0.768334 0.298100 -0.772924 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.851944 -0.018339 -0.032541 -0.019260 -0.031411 -0.046505 -1.00000 -1.64635254e+00 -2.38711747e+00 -5.41475407e-01 7.26067854e+01 -3.09433336e+00 7.05291808e+01 -5.97037203e-01 1.17470594e+00 7.03242987e+01 -13.0833 -9.4175 -0.0013 -0.0003 0.0009 5.4884 28.7137 33.0389 51.1692 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 24.8587 31.6272 50.8564 72.7706 97.6028 166.1962 171.6267 184.9396 208.7993 216.5609 241.3591 252.7596 265.1105 268.8679 301.0722 362.3868 399.3555 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0.435379e+08 7.638868 17.589143 0.543363e+06 5.735090 13.205533 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1846 -6.0674 -1.3763 7.4979 -57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710 -2.4867 -5.9940 8.4807 -7.1195 -2.0686 4.4710 -73.5367 -27.8073 -5.7439 -2.2845 -4.3256 13.8341 8.2140 -28.1721 -0.4530 8.7333 -763.3185 -583.5458 -229.5492 -9.4620 -26.4442 -68.6272 13.6948 -0.2386 0.0165 -267.4876 -179.9290 -123.7705 23.8232 10.8152 -7.1635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4007886 8.293E-10 1.171E-5 0.1312449 0.1456713 -458.2551174 -458.2541732 -458.3108924 -1.6254088,4.9445127,-3.3191039,2.4370195,-3.2139489,6.1340881 C01 [X(H11O6)] -1.6153536 1.8620676 -1.6202899 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-0.0878572 -0.0034655 0.2973766 0.3394636 0.1032325 -0.0242662 0.0588296 0.3071092 -0.0180413 -0.0571973 0.03344 0.3842721 -1.1887616 -0.2131457 0.0613323 -0.2159703 -1.1125672 0.0511232 0.0830839 0.0748363 -1.2056176 0.7225256 -0.1745712 -0.005516 -0.1221228 0.4511844 0.0271907 -0.0382278 0.0397305 0.4022017 -1.2995878 0.2683909 0.2578333 0.2471895 -1.174515 0.1213432 0.254321 0.1117411 -0.8776445 0.3199611 -0.0695501 -0.0703136 -0.0113735 0.3544289 -0.0588585 -0.025085 -0.077066 0.358601 -0.9495479 -0.3409953 -0.0975441 -0.3513503 -1.0429645 -0.142674 -0.1046792 -0.1759164 -1.2920038 72.3305756|2.7037598|72.4900964|-0.7791064|0.4927409|68.6395929 0.000011643 0.000023289 -0.000004719 0.000001273 -0.000027991 -0.000000567 0.000000988 0.000004733 0.000002137 -0.000038458 0.000007301 0.000003167 -0.000012219 -0.000020420 0.000013510 0.000002222 -0.000011390 0.000000262 0.000004088 -0.000009012 0.000004594 -0.000000832 -0.000004562 -0.000001262 -0.000010368 -0.000009020 -0.000005442 0.000011013 -0.000000138 0.000011448 0.000001981 0.000007946 -0.000008821 0.000001994 -0.000004096 -0.000004522 0.000004654 0.000017955 -0.000020124 -0.000010328 -0.000002063 -0.000011839 0.000021447 0.000013575 0.000000584 0.000007439 -0.000001130 0.000004386 0.000003461 0.000015023 0.000017210 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; 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/ CONF40 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 30 284.9174537163 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) -0.0141135309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123614 0.000000 0.963049 3.964714 0.000000 1.568433 3.597510 2.151983 0.000000 1.646244 2.921704 2.323610 2.342761 0.000000 1.578435 2.146412 2.199224 2.310757 2.586590 0.000000 3.969007 4.523032 4.688489 3.072467 3.126940 4.657589 0.000000 3.338872 4.252360 4.036282 2.201025 2.901360 4.015392 0.987837 0.000000 3.640151 0.978864 4.507090 4.074263 2.968061 2.980314 4.329706 4.277747 0.000000 3.131848 1.535299 3.993901 3.595849 2.126107 2.921112 3.649810 3.664146 0.980050 0.000000 4.452597 5.404795 5.036743 3.541769 3.625320 5.358790 0.964756 1.550174 5.209303 4.458736 0.000000 2.992904 2.366310 3.609197 3.037516 3.880809 1.572916 5.164309 4.474008 3.302533 3.610535 5.967498 0.000000 2.639977 3.111012 3.315070 3.101091 1.002923 3.385580 2.868466 2.970578 2.829644 1.857288 3.368164 4.524955 0.000000 2.977436 3.478929 3.705780 2.921893 1.554969 3.752756 1.910389 2.159055 3.183639 2.268145 2.430465 4.690508 0.975589 0.000000 2.586026 4.152431 3.131202 1.020022 3.106158 3.129107 2.741992 1.758583 4.565187 4.128638 3.165003 3.465601 3.676468 3.237679 0.000000 2.986837 3.909204 3.614987 1.577443 3.601002 3.026266 3.196594 2.267270 4.411313 4.176642 3.776121 2.910592 4.147162 3.740984 0.964722 0.000000 2.589945 1.862217 3.188141 3.114625 3.389431 1.016211 5.223790 4.618110 2.831830 3.106812 6.015782 0.964472 4.043109 4.396511 3.769260 3.425221 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:.5121,-.9826,1.2559;1.9002,.9707,-.7477;.6079,-1.5397,2.0356;-.5155,-1.5209,.2003;-.1512,.5239,1.2842;1.7173,-.9271,.2383;-2.6036,.5643,-.6553;-2.152,-.3142,-.6425;1.5221,1.8734,-.7624;.7827,1.817,-.1216;-3.4499,.4183,-.2158;2.1667,-1.3341,-1.2131;-.5356,1.4374,1.1305;-1.3094,1.2679,.5611;-1.197,-1.785,-.5112;-.6854,-1.9049,-1.3203;2.4381,-.7896,-.4648; 1.8855040 1.3168215 1.0275470 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= 4.07D-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 -458.400788643698 -458.400788644 1 4.568447293068e+02 -1.665250910755e+03 4.650955900104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39.800S Tue Jul 18 13:32:19 2023 -19.11600 -19.10544 -19.10323 -19.09853 -19.09651 -19.05460 -1.00763 -0.99553 -0.98830 -0.98392 -0.97683 -0.90774 -0.52511 -0.51581 -0.51184 -0.50704 -0.50296 -0.42774 -0.40113 -0.39183 -0.39159 -0.37736 -0.35771 -0.31530 -0.31015 -0.30663 -0.30375 -0.30080 -0.26731 -0.26488 0.01602 0.05523 0.06876 0.07622 0.09952 0.11259 0.11829 0.12467 0.13021 0.15119 0.15982 0.16478 0.17339 0.17877 0.18393 0.19488 0.20013 0.21096 0.22418 0.23503 0.24083 0.25270 0.25794 0.27035 0.27836 0.28326 0.28767 0.29662 0.31915 0.33233 0.35591 0.37909 0.43401 0.44440 0.46380 0.50931 0.51975 0.53423 0.54385 0.57478 0.59135 0.60311 0.61993 0.63157 0.64387 0.65878 0.94045 0.94995 0.96274 0.97091 0.99012 1.00475 1.00863 1.01706 1.02940 1.04809 1.07015 1.08155 1.08577 1.10141 1.10270 1.13118 1.14263 1.15627 1.23275 1.24544 1.26481 1.27836 1.28978 1.30078 1.33048 1.34527 1.36164 1.39268 1.42749 1.43003 1.46026 1.50148 1.51374 1.52207 1.55077 1.57390 1.59243 1.61489 1.63335 1.64659 1.68897 1.72531 1.74559 1.77070 1.77732 1.79448 1.97539 2.03351 2.05813 2.07729 2.09373 2.18204 2.26862 2.31803 2.34861 2.38846 2.46646 2.55437 2.58192 2.60972 2.61816 2.68232 2.71973 2.73510 2.74180 2.78391 2.78598 2.84725 2.98784 3.04137 3.08804 3.09531 3.10291 3.12158 3.13193 3.14120 3.14613 3.16137 3.17130 3.20861 3.26977 3.28198 3.30325 3.32618 3.34948 3.36278 3.38749 3.67664 3.69274 3.73106 3.74582 3.78034 3.89797 3.91567 3.93160 3.93490 3.94728 3.95538 4.96444 5.00700 5.01536 5.02600 5.06542 5.09064 5.10879 5.33120 5.36388 5.40136 5.41722 5.44660 5.60347 5.66279 5.68838 5.71782 5.74350 5.76649 49.87744 49.89995 49.91719 49.92102 49.93878 50.02439 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 -1.154415 0.387061 0.302471 0.438823 0.409074 0.425830 -0.760933 0.425311 -0.792171 0.372570 0.317283 0.300588 -0.809591 0.381257 -0.768334 0.298100 -0.772924 -1.00000 -4.1846 -6.0674 -1.3763 7.4979 -57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710 -2.4867 -5.9940 8.4807 -7.1195 -2.0686 4.4710 -73.5367 -27.8073 -5.7439 -2.2845 -4.3256 13.8341 8.2140 -28.1721 -0.4530 8.7333 -763.3185 -583.5457 -229.5492 -9.4620 -26.4442 -68.6272 13.6948 -0.2386 0.0165 -267.4876 -179.9289 -123.7705 23.8232 10.8152 -7.1635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF40 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4007886 RMSD=1.100e-09 Dipole=-1.6153537,1.8620677,-1.6202901 Quadrupole=-1.6254085,4.9445128,-3.3191043,2.4370196,-3.213949,6.1340884 PG=C01 [X(H11O6)] 0 0.9571662272 -0.0598984089 -1.4160056331 0 1.6074302014 0.0132042347 1.6382986295 0 1.302195461 -0.1374204561 -2.3117777664 0 -0.3054628846 0.8617048036 -1.2879554199 0 0.2588107376 -1.3036285582 -0.5940839874 0 1.8107388704 0.7530857106 -0.3662778319 0 -2.6502144883 -0.4654985672 0.1887725746 0 -2.1725143127 0.2510909446 -0.2950912946 0 1.1982046508 -0.7084959363 2.1577772431 0 0.6804829137 -1.2013341451 1.4872757457 0 -3.3242978558 -0.7780554034 -0.4265921577 0 1.8381967846 2.0706513841 0.4924018967 0 -0.19731684 -1.9439282625 0.0286663649 0 -1.0940608147 -1.5717483208 0.1240927813 0 -1.1506742884 1.4113313216 -1.1331239685 0 -0.8909686788 2.10804285 -0.5184413328 0 2.2886982488 1.2231628719 0.3974418149 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; 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/ CONF40 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 30 284.9174537163 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) -0.0141135309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123614 0.000000 0.963049 3.964714 0.000000 1.568433 3.597510 2.151983 0.000000 1.646244 2.921704 2.323610 2.342761 0.000000 1.578435 2.146412 2.199224 2.310757 2.586590 0.000000 3.969007 4.523032 4.688489 3.072467 3.126940 4.657589 0.000000 3.338872 4.252360 4.036282 2.201025 2.901360 4.015392 0.987837 0.000000 3.640151 0.978864 4.507090 4.074263 2.968061 2.980314 4.329706 4.277747 0.000000 3.131848 1.535299 3.993901 3.595849 2.126107 2.921112 3.649810 3.664146 0.980050 0.000000 4.452597 5.404795 5.036743 3.541769 3.625320 5.358790 0.964756 1.550174 5.209303 4.458736 0.000000 2.992904 2.366310 3.609197 3.037516 3.880809 1.572916 5.164309 4.474008 3.302533 3.610535 5.967498 0.000000 2.639977 3.111012 3.315070 3.101091 1.002923 3.385580 2.868466 2.970578 2.829644 1.857288 3.368164 4.524955 0.000000 2.977436 3.478929 3.705780 2.921893 1.554969 3.752756 1.910389 2.159055 3.183639 2.268145 2.430465 4.690508 0.975589 0.000000 2.586026 4.152431 3.131202 1.020022 3.106158 3.129107 2.741992 1.758583 4.565187 4.128638 3.165003 3.465601 3.676468 3.237679 0.000000 2.986837 3.909204 3.614987 1.577443 3.601002 3.026266 3.196594 2.267270 4.411313 4.176642 3.776121 2.910592 4.147162 3.740984 0.964722 0.000000 2.589945 1.862217 3.188141 3.114625 3.389431 1.016211 5.223790 4.618110 2.831830 3.106812 6.015782 0.964472 4.043109 4.396511 3.769260 3.425221 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:.5121,-.9826,1.2559;1.9002,.9707,-.7477;.6079,-1.5397,2.0356;-.5155,-1.5209,.2003;-.1512,.5239,1.2842;1.7173,-.9271,.2383;-2.6036,.5643,-.6553;-2.152,-.3142,-.6425;1.5221,1.8734,-.7624;.7827,1.817,-.1216;-3.4499,.4183,-.2158;2.1667,-1.3341,-1.2131;-.5356,1.4374,1.1305;-1.3094,1.2679,.5611;-1.197,-1.785,-.5112;-.6854,-1.9049,-1.3203;2.4381,-.7896,-.4648; 1.8855040 1.3168215 1.0275470 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= 4.07D-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 -458.400788643698 -458.400788644 1 4.568447293068e+02 -1.665250910755e+03 4.650955900104e+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. PT281.500S Tue Jul 18 13:32:59 2023 -19.11600 -19.10544 -19.10323 -19.09853 -19.09651 -19.05460 -1.00763 -0.99553 -0.98830 -0.98392 -0.97683 -0.90774 -0.52511 -0.51581 -0.51184 -0.50704 -0.50296 -0.42774 -0.40113 -0.39183 -0.39159 -0.37736 -0.35771 -0.31530 -0.31015 -0.30663 -0.30375 -0.30080 -0.26731 -0.26488 0.01602 0.05523 0.06876 0.07622 0.09952 0.11259 0.11829 0.12467 0.13021 0.15119 0.15982 0.16478 0.17339 0.17877 0.18393 0.19488 0.20013 0.21096 0.22418 0.23503 0.24083 0.25270 0.25794 0.27035 0.27836 0.28326 0.28767 0.29662 0.31915 0.33233 0.35591 0.37909 0.43401 0.44440 0.46380 0.50931 0.51975 0.53423 0.54385 0.57478 0.59135 0.60311 0.61993 0.63157 0.64387 0.65878 0.94045 0.94995 0.96274 0.97091 0.99012 1.00475 1.00863 1.01706 1.02940 1.04809 1.07015 1.08155 1.08577 1.10141 1.10270 1.13118 1.14263 1.15627 1.23275 1.24544 1.26481 1.27836 1.28978 1.30078 1.33048 1.34527 1.36164 1.39268 1.42749 1.43003 1.46026 1.50148 1.51374 1.52207 1.55077 1.57390 1.59243 1.61489 1.63335 1.64659 1.68897 1.72531 1.74559 1.77070 1.77732 1.79448 1.97539 2.03351 2.05813 2.07729 2.09373 2.18204 2.26862 2.31803 2.34861 2.38846 2.46646 2.55437 2.58192 2.60972 2.61816 2.68232 2.71973 2.73510 2.74180 2.78391 2.78598 2.84725 2.98784 3.04137 3.08804 3.09531 3.10291 3.12158 3.13193 3.14120 3.14613 3.16137 3.17130 3.20861 3.26977 3.28198 3.30325 3.32618 3.34948 3.36278 3.38749 3.67664 3.69274 3.73106 3.74582 3.78034 3.89797 3.91567 3.93160 3.93490 3.94728 3.95538 4.96444 5.00700 5.01536 5.02600 5.06542 5.09064 5.10879 5.33120 5.36388 5.40136 5.41722 5.44660 5.60347 5.66279 5.68838 5.71782 5.74350 5.76649 49.87744 49.89995 49.91719 49.92102 49.93878 50.02439 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 -1.154415 0.387061 0.302471 0.438823 0.409074 0.425830 -0.760933 0.425311 -0.792171 0.372570 0.317283 0.300588 -0.809591 0.381257 -0.768334 0.298100 -0.772924 -1.00000 -4.1846 -6.0674 -1.3763 7.4979 -57.0977 -60.6050 -46.1303 -7.1195 -2.0686 4.4710 -2.4867 -5.9940 8.4807 -7.1195 -2.0686 4.4710 -73.5367 -27.8073 -5.7439 -2.2845 -4.3256 13.8341 8.2140 -28.1721 -0.4530 8.7333 -763.3185 -583.5457 -229.5492 -9.4620 -26.4442 -68.6272 13.6948 -0.2386 0.0165 -267.4876 -179.9289 -123.7705 23.8232 10.8152 -7.1635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF40 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4007886 RMSD=1.100e-09 Dipole=-1.6153537,1.8620677,-1.6202901 Quadrupole=-1.6254085,4.9445128,-3.3191043,2.4370196,-3.213949,6.1340884 PG=C01 [X(H11O6)] 0 0.9571662272 -0.0598984089 -1.4160056331 0 1.6074302014 0.0132042347 1.6382986295 0 1.302195461 -0.1374204561 -2.3117777664 0 -0.3054628846 0.8617048036 -1.2879554199 0 0.2588107376 -1.3036285582 -0.5940839874 0 1.8107388704 0.7530857106 -0.3662778319 0 -2.6502144883 -0.4654985672 0.1887725746 0 -2.1725143127 0.2510909446 -0.2950912946 0 1.1982046508 -0.7084959363 2.1577772431 0 0.6804829137 -1.2013341451 1.4872757457 0 -3.3242978558 -0.7780554034 -0.4265921577 0 1.8381967846 2.0706513841 0.4924018967 0 -0.19731684 -1.9439282625 0.0286663649 0 -1.0940608147 -1.5717483208 0.1240927813 0 -1.1506742884 1.4113313216 -1.1331239685 0 -0.8909686788 2.10804285 -0.5184413328 0 2.2886982488 1.2231628719 0.3974418149 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:.9572,-.0599,-1.416;1.6074,.0132,1.6383;1.3022,-.1374,-2.3118;-.3055,.8617,-1.288;.2588,-1.3036,-.5941;1.8107,.7531,-.3663;-2.6502,-.4655,.1888;-2.1725,.2511,-.2951;1.1982,-.7085,2.1578;.6805,-1.2013,1.4873;-3.3243,-.7781,-.4266;1.8382,2.0707,.4924;-.1973,-1.9439,.0287;-1.0941,-1.5717,.1241;-1.1507,1.4113,-1.1331;-.891,2.108,-.5184;2.2887,1.2232,.3974; 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/ CONF40 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 30 284.9174537163 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) -0.0141135309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.123614 0.000000 0.963049 3.964714 0.000000 1.568433 3.597510 2.151983 0.000000 1.646244 2.921704 2.323610 2.342761 0.000000 1.578435 2.146412 2.199224 2.310757 2.586590 0.000000 3.969007 4.523032 4.688489 3.072467 3.126940 4.657589 0.000000 3.338872 4.252360 4.036282 2.201025 2.901360 4.015392 0.987837 0.000000 3.640151 0.978864 4.507090 4.074263 2.968061 2.980314 4.329706 4.277747 0.000000 3.131848 1.535299 3.993901 3.595849 2.126107 2.921112 3.649810 3.664146 0.980050 0.000000 4.452597 5.404795 5.036743 3.541769 3.625320 5.358790 0.964756 1.550174 5.209303 4.458736 0.000000 2.992904 2.366310 3.609197 3.037516 3.880809 1.572916 5.164309 4.474008 3.302533 3.610535 5.967498 0.000000 2.639977 3.111012 3.315070 3.101091 1.002923 3.385580 2.868466 2.970578 2.829644 1.857288 3.368164 4.524955 0.000000 2.977436 3.478929 3.705780 2.921893 1.554969 3.752756 1.910389 2.159055 3.183639 2.268145 2.430465 4.690508 0.975589 0.000000 2.586026 4.152431 3.131202 1.020022 3.106158 3.129107 2.741992 1.758583 4.565187 4.128638 3.165003 3.465601 3.676468 3.237679 0.000000 2.986837 3.909204 3.614987 1.577443 3.601002 3.026266 3.196594 2.267270 4.411313 4.176642 3.776121 2.910592 4.147162 3.740984 0.964722 0.000000 2.589945 1.862217 3.188141 3.114625 3.389431 1.016211 5.223790 4.618110 2.831830 3.106812 6.015782 0.964472 4.043109 4.396511 3.769260 3.425221 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:.5121,-.9826,1.2559;1.9002,.9707,-.7477;.6079,-1.5397,2.0356;-.5155,-1.5209,.2003;-.1512,.5239,1.2842;1.7173,-.9271,.2383;-2.6036,.5643,-.6553;-2.152,-.3142,-.6425;1.5221,1.8734,-.7624;.7827,1.817,-.1216;-3.4499,.4183,-.2158;2.1667,-1.3341,-1.2131;-.5356,1.4374,1.1305;-1.3094,1.2679,.5611;-1.197,-1.785,-.5112;-.6854,-1.9049,-1.3203;2.4381,-.7896,-.4648; 1.8855040 1.3168215 1.0275470 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= 2.70D-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 -458.404868726084 -458.416448073043 -0.011579346959 -458.416506863736 -0.000058790693 -458.416519240408 -0.000012376672 -458.416526150712 -0.000006910304 -458.416526202112 -0.000000051400 -458.416526203541 -0.000000001429 -458.416526204205 -0.000000000663 -458.416526204 8 4.567992005380e+02 -1.665402881064e+03 4.652773515275e+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. PT398.100S Tue Jul 18 13:33:49 2023 -19.11573 -19.10513 -19.10301 -19.09852 -19.09638 -19.05441 -1.00640 -0.99436 -0.98713 -0.98273 -0.97567 -0.90699 -0.52378 -0.51455 -0.51061 -0.50585 -0.50181 -0.42749 -0.40123 -0.39207 -0.39178 -0.37754 -0.35759 -0.31553 -0.31030 -0.30690 -0.30409 -0.30098 -0.26723 -0.26469 0.01503 0.05374 0.06730 0.07381 0.09764 0.11121 0.11721 0.12400 0.12863 0.15016 0.15851 0.16319 0.17185 0.17640 0.18249 0.19339 0.19708 0.20906 0.22263 0.23219 0.23810 0.25003 0.25246 0.26689 0.27642 0.27975 0.28486 0.29324 0.31490 0.32850 0.34598 0.36781 0.39904 0.41356 0.44147 0.47614 0.49773 0.50283 0.51143 0.52791 0.53558 0.55341 0.55532 0.58094 0.58784 0.59363 0.63032 0.65292 0.67683 0.68466 0.68980 0.70213 0.71905 0.73431 0.74155 0.75845 0.76745 0.78265 0.79794 0.80179 0.81654 0.83806 0.86035 0.86928 0.88260 0.91323 0.91502 0.92950 0.93646 0.94603 0.96078 0.96723 0.97455 0.99424 0.99853 1.00865 1.03048 1.03745 1.04393 1.05277 1.05934 1.06462 1.07292 1.08602 1.10238 1.12448 1.13045 1.14166 1.15950 1.16000 1.17067 1.18060 1.19781 1.23427 1.24999 1.28051 1.29007 1.30647 1.33140 1.34994 1.36911 1.37623 1.40355 1.43791 1.44596 1.46903 1.47513 1.49911 1.53617 1.54544 1.56951 1.59227 1.59545 1.60405 1.61897 1.64467 1.64784 1.67556 1.70659 1.72279 1.75930 1.84579 1.88214 1.94915 1.98001 2.03925 2.14831 2.18305 2.21224 2.24753 2.31410 2.38175 2.46426 2.71007 2.72782 2.73549 2.74523 2.75460 2.78971 2.82462 2.83577 2.85331 2.90051 2.95051 3.09190 3.10602 3.15251 3.15548 3.18456 3.19911 3.22236 3.25053 3.27204 3.27512 3.30379 3.32074 3.32496 3.37155 3.38951 3.40085 3.41062 3.43739 3.46912 3.48059 3.48631 3.48912 3.50957 3.53651 3.54406 3.57578 3.59357 3.61574 3.65493 3.71954 3.78800 3.84442 3.89581 3.97112 3.97973 4.01634 4.03278 4.04246 4.09712 4.12236 4.12597 4.15421 4.17233 4.20896 4.21880 4.25166 4.27387 4.28807 4.31435 4.33763 4.35626 4.38489 4.64084 4.67225 4.67594 4.75160 4.78823 4.80159 4.85883 4.89446 4.91279 4.93819 4.95164 5.01258 5.02011 5.02569 5.04079 5.05652 5.06856 5.13445 5.15488 5.16395 5.19156 5.21135 5.22611 5.23975 5.25001 5.25690 5.27858 5.29887 5.31526 5.32699 5.35374 5.35713 5.38010 5.39134 5.39500 5.41870 5.42569 5.43550 5.46468 5.48884 5.50713 5.53784 5.57126 5.58713 5.59225 5.59702 5.60680 5.61956 5.62105 5.63531 5.65762 5.68520 5.70366 5.72874 5.76940 5.83024 5.88974 5.90017 5.94353 5.97158 6.83888 6.88700 6.93588 6.95810 6.98657 7.00149 7.02354 7.05555 7.07022 7.10730 7.17576 14.34134 14.35191 14.35625 14.36966 14.37949 14.38571 14.39271 14.39662 14.40873 14.41401 14.42912 14.45399 14.45803 14.47266 14.47663 14.48004 14.49800 14.55785 14.60603 14.65060 14.66855 14.68208 14.68253 14.70616 14.94513 15.03362 15.04598 15.06863 15.07672 15.09833 50.00923 50.03284 50.03952 50.05251 50.07392 50.14401 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 -1.170725 0.429963 0.263834 0.561857 0.486138 0.531368 -0.802553 0.510762 -0.871214 0.428180 0.289885 0.278416 -0.892394 0.389612 -0.871303 0.282835 -0.844661 -1.00000 -4.0564 -5.6844 -1.4232 7.1269 -56.2977 -59.6672 -45.7629 -6.8162 -2.0524 4.2973 -2.3885 -5.7579 8.1464 -6.8162 -2.0524 4.2973 -70.5303 -25.3291 -5.8572 -2.6372 -3.6540 13.0011 8.1652 -26.9734 -0.7644 8.4282 -754.2531 -575.9212 -227.8791 -9.5567 -26.8521 -64.3132 12.9405 -0.2751 0.0390 -263.4249 -178.8323 -121.4536 22.1284 9.9041 -7.1089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF40water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4165262 RMSD=9.153e-09 Dipole=-1.5797764,1.7701721,-1.4942598 Quadrupole=-1.5897908,4.7574382,-3.1676474,2.3565157,-3.047144,5.9045121 PG=C01 [X(H11O6)] 0 0.9571662272 -0.0598984089 -1.4160056331 0 1.6074302014 0.0132042347 1.6382986295 0 1.302195461 -0.1374204561 -2.3117777664 0 -0.3054628846 0.8617048036 -1.2879554199 0 0.2588107376 -1.3036285582 -0.5940839874 0 1.8107388704 0.7530857106 -0.3662778319 0 -2.6502144883 -0.4654985672 0.1887725746 0 -2.1725143127 0.2510909446 -0.2950912946 0 1.1982046508 -0.7084959363 2.1577772431 0 0.6804829137 -1.2013341451 1.4872757457 0 -3.3242978558 -0.7780554034 -0.4265921577 0 1.8381967846 2.0706513841 0.4924018967 0 -0.19731684 -1.9439282625 0.0286663649 0 -1.0940608147 -1.5717483208 0.1240927813 0 -1.1506742884 1.4113313216 -1.1331239685 0 -0.8909686788 2.10804285 -0.5184413328 0 2.2886982488 1.2231628719 0.3974418149