Gaussian 16 GINC-CIBELES2-027 LAMSABHI Optimization 6Agua-solo CONF30 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4962,-.3725;-1.5295,-.0037,-2.6349;1.8887,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212891/Gau-28699.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212891/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.962 0.9773 1.8675 1.8057 1.7133 0.988 0.9912 1.682 1.8334 0.9782 0.9782 0.9619 1.7938 0.9625 0.9878 1.7189 0.962 0.9627 0.9764 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 104.2017 101.3655 91.6501 92.5229 101.4384 104.2588 104.2586 102.7263 104.3717 99.7531 98.1057 120.0425 108.2896 106.3595 121.8751 102.5156 104.6437 104.0323 98.347 103.0652 102.5707 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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 9 13 7 7 9 1 1 9 13 7 7 9 1 3 4 5 6 8 12 18 3 4 5 6 8 12 18 13 15 15 17 13 17 17 13 15 15 17 13 17 17 6 1 6 2 9 5 4 6 1 6 2 9 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.9874 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 177.2947 174.0846 171.7625 171.6745 176.5306 174.7226 184.2706 181.5529 183.804 188.3347 187.8684 178.5332 189.9859 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 18 18 18 2 2 3 3 6 6 6 11 11 11 8 8 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 15 5 8 14 5 8 14 6 12 6 12 3 5 14 3 5 14 12 18 12 18 5 16 5 16 6 18 6 18 4 16 4 16 4 16 -175.4677 -66.1433 68.4308 -75.3537 33.9708 168.5448 71.2858 171.104 -32.779 67.0391 -34.2587 67.4318 -166.9196 66.2863 167.9768 -66.3745 -70.479 32.985 -174.7506 -71.2866 89.7415 -162.4999 -18.5919 89.1667 65.6003 -39.4846 -42.1273 -147.2121 64.7387 -43.1835 -35.626 -143.5482 -170.0094 82.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 296.9966277271 18 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= 204 RedAO= T EigKep= 2.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00163 0.00247 0.00343 0.00433 0.00548 0.00744 0.00974 0.01103 0.01275 0.01505 0.01822 0.01948 0.02380 0.03691 0.03928 0.04279 0.04476 0.04835 0.05071 0.05159 0.05214 0.05589 0.06168 0.06228 0.06403 0.06648 0.06912 0.07031 0.07694 0.08044 0.08292 0.08468 0.09407 0.09802 0.12784 0.47590 0.48061 0.48332 0.49185 0.49501 0.50274 0.53094 0.54755 0.54978 0.55057 0.55144 0.58410 -4.21618961e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82353 1.85469 3.49389 3.41382 3.32037 1.86462 1.86922 3.27805 3.49999 1.85163 1.85472 1.82357 3.41728 1.82357 1.86628 3.32637 1.82370 1.82372 1.85227 1.83574 1.90914 1.63410 1.63289 1.90776 1.83523 1.92990 1.82697 1.83861 1.83312 1.67626 2.12975 1.81575 1.85512 2.11649 1.82233 1.83767 1.92795 1.77553 1.80004 1.76012 2.96390 3.08688 3.01253 2.98120 2.94506 3.05920 2.99064 3.24660 3.18916 3.14636 3.29206 3.20195 3.19351 3.29338 3.10152 -1.34503 0.98700 -1.27261 0.56403 2.89605 1.33124 3.12674 -0.51953 1.27598 -0.56650 1.28610 -2.90790 1.34088 -3.08971 -1.00052 -1.25929 0.52230 -3.10824 -1.32665 2.09194 -2.16741 0.13020 2.15403 0.85795 -0.98320 -1.17766 -3.01881 0.78205 -1.17427 -0.94033 -2.89665 3.08493 1.12861 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00010 -0.00009 -0.00017 0.00001 0.00001 -0.00011 -0.00012 0.00001 0.00001 0.00000 -0.00013 0.00000 0.00001 -0.00013 0.00000 0.00000 0.00002 -0.00001 -0.00014 0.00007 0.00026 -0.00024 0.00000 -0.00004 0.00022 -0.00000 0.00015 -0.00039 0.00017 -0.00003 -0.00001 0.00010 0.00026 -0.00000 0.00019 0.00010 -0.00005 0.00001 0.00029 -0.00020 -0.00002 -0.00004 -0.00004 -0.00012 0.00000 -0.00007 0.00011 0.00006 -0.00000 0.00008 -0.00017 0.00034 0.00049 0.00041 0.00029 0.00043 0.00034 0.00022 -0.00029 -0.00022 -0.00025 -0.00018 -0.00021 -0.00016 -0.00011 -0.00039 -0.00034 -0.00029 0.00022 0.00023 0.00015 0.00016 0.00002 0.00032 -0.00004 0.00026 -0.00017 -0.00012 -0.00016 -0.00012 -0.00037 -0.00057 0.00003 -0.00017 -0.00009 -0.00028 -0.00000 -0.00001 0.00026 0.00002 -0.00011 0.00001 -0.00001 0.00016 0.00022 -0.00001 -0.00001 -0.00000 0.00007 -0.00000 0.00002 -0.00020 0.00001 0.00000 -0.00001 0.00003 0.00013 -0.00011 0.00001 0.00005 0.00001 0.00010 0.00011 0.00000 0.00015 0.00003 0.00005 -0.00020 -0.00005 0.00000 0.00006 -0.00001 0.00013 0.00013 0.00002 -0.00019 0.00002 -0.00011 0.00004 -0.00006 -0.00002 -0.00005 0.00028 0.00015 0.00003 0.00020 0.00028 -0.00017 0.00004 -0.00008 0.00007 -0.00011 0.00000 0.00018 -0.00001 0.00011 0.00005 0.00020 0.00002 0.00017 0.00008 0.00023 -0.00007 0.00017 0.00031 0.00002 -0.00015 -0.00036 -0.00015 -0.00036 0.00022 0.00037 0.00012 0.00027 -0.00002 -0.00001 -0.00019 -0.00018 -0.00009 -0.00014 -0.00011 -0.00015 -0.00002 -0.00007 -0.00000 0.00001 0.00016 -0.00007 -0.00028 0.00002 -0.00000 0.00005 0.00010 -0.00000 0.00001 0.00000 -0.00006 0.00000 0.00003 -0.00033 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00026 -0.00019 0.00001 0.00006 0.00033 -0.00000 0.00030 -0.00037 0.00022 -0.00024 -0.00005 0.00011 0.00032 -0.00001 0.00033 0.00024 -0.00004 -0.00019 0.00031 -0.00031 0.00002 -0.00011 -0.00006 -0.00018 0.00029 0.00008 0.00014 0.00026 0.00028 -0.00008 -0.00013 0.00025 0.00057 0.00029 0.00029 0.00061 0.00033 0.00033 -0.00024 -0.00002 -0.00023 -0.00001 -0.00013 0.00007 -0.00018 -0.00022 -0.00003 -0.00027 0.00007 -0.00013 0.00000 -0.00020 0.00024 0.00069 0.00008 0.00053 -0.00019 -0.00013 -0.00035 -0.00030 -0.00046 -0.00071 -0.00008 -0.00032 -0.00011 -0.00035 1.82353 1.85469 3.49405 3.41374 3.32009 1.86464 1.86922 3.27810 3.50009 1.85163 1.85472 1.82357 3.41722 1.82357 1.86631 3.32603 1.82371 1.82373 1.85228 1.83575 1.90913 1.63405 1.63316 1.90757 1.83524 1.92996 1.82730 1.83861 1.83342 1.67590 2.12997 1.81551 1.85507 2.11659 1.82265 1.83765 1.92828 1.77576 1.80001 1.75993 2.96421 3.08658 3.01256 2.98109 2.94500 3.05902 2.99093 3.24668 3.18930 3.14663 3.29234 3.20187 3.19339 3.29363 3.10209 -1.34473 0.98729 -1.27200 0.56436 2.89638 1.33099 3.12672 -0.51976 1.27597 -0.56663 1.28616 -2.90808 1.34066 -3.08974 -1.00079 -1.25921 0.52217 -3.10824 -1.32685 2.09218 -2.16673 0.13028 2.15456 0.85777 -0.98333 -1.17801 -3.01911 0.78159 -1.17498 -0.94041 -2.89697 3.08482 1.12826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001114 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.108195e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.965 0.9815 1.8489 1.8065 1.7571 0.9867 0.9891 1.7347 1.8521 0.9798 0.9815 0.965 1.8083 0.965 0.9876 1.7602 0.9651 0.9651 0.9802 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 105.18 109.3859 93.6268 93.5579 109.3065 105.1511 110.5752 104.6779 105.3445 105.03 96.0427 122.0258 104.0346 106.2904 121.2658 104.4118 105.2905 110.4635 101.7302 103.1349 100.8473 -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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 9 13 7 7 9 1 1 9 13 7 7 9 3 4 5 6 8 12 18 3 4 5 6 8 12 13 15 15 17 13 17 17 13 15 15 17 13 17 6 1 6 2 9 5 4 6 1 6 2 9 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.819 -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 = 0.0 176.8654 172.6054 170.8102 168.7396 175.279 171.351 186.0165 182.7255 180.2733 188.6212 183.4585 182.9749 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 18 18 18 2 2 3 3 6 6 6 11 11 11 8 8 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 5 8 14 5 8 14 6 12 6 12 3 5 14 3 5 14 12 18 12 18 5 16 5 16 6 18 6 18 4 16 4 16 4 177.7039 -77.0644 56.5508 -72.9152 32.3165 165.9317 76.2743 179.149 -29.7666 73.108 -32.4582 73.6879 -166.6103 76.8267 -177.0272 -57.3254 -72.1519 29.9259 -178.089 -76.0113 119.8595 -124.1836 7.4598 123.4166 49.1572 -56.333 -67.4751 -172.9652 44.8081 -67.2807 -53.8771 -165.966 176.7533 -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|-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) -0.0146702589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4961,-.3725;-1.5295,-.0037,-2.6349;1.8888,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; 0.000000 0.961965 0.000000 0.977338 1.530319 0.000000 3.908967 4.762490 3.450445 0.000000 3.069593 3.712089 2.202136 2.127376 0.000000 3.092000 3.319064 2.950763 3.510569 3.358247 0.000000 3.963313 4.041452 3.418335 4.041044 3.192926 1.833399 0.000000 3.431683 3.607688 2.718767 3.530582 2.305633 2.115702 0.978236 0.000000 4.268651 5.035106 4.099618 1.713257 3.433198 2.989878 4.055055 3.928318 0.000000 4.960139 5.655584 4.688960 2.161953 3.760921 3.133405 3.914708 3.931449 0.962531 0.000000 4.030053 3.876168 3.570307 4.862824 3.793730 2.232956 0.961906 1.531579 4.863355 4.790973 0.000000 3.592344 4.263632 3.513980 2.157922 3.305268 2.097536 3.437114 3.391484 0.987798 1.540845 4.142724 0.000000 2.769615 3.185849 1.805721 3.007034 0.991160 3.180688 2.759427 1.793782 4.063157 4.360427 3.153507 3.719107 0.000000 3.404380 3.719327 2.434197 3.688571 1.563621 4.092368 3.412012 2.442436 4.923337 5.187792 3.698341 4.652084 0.961976 0.000000 3.985991 4.831359 3.377340 0.988029 1.682036 4.077117 4.308122 3.616431 2.700357 3.084701 5.082932 3.056197 2.668602 3.136875 0.000000 3.816736 4.723832 3.340962 1.544033 2.131062 4.539806 4.980748 4.244870 3.091684 3.681709 5.675194 3.417495 3.040219 3.446583 0.962749 0.000000 2.831484 3.165765 2.961203 3.460553 3.659155 0.978173 2.798619 2.940572 2.705357 3.080116 3.147476 1.718914 3.614114 4.561447 4.127953 4.423703 0.000000 1.867491 2.262951 2.132563 3.419018 3.297117 1.530359 3.068582 2.938369 3.063191 3.625716 3.309372 2.153740 3.177197 4.087022 3.920931 4.053644 0.976402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2818,.6828,1.8984;-2.2395,.5974,1.9295;-1.108,1.1218,1.0427;2.0607,.3834,-.1061;.3512,1.5714,-.5442;-.8758,-1.5373,-.2152;-1.4287,-.7704,-1.786;-1.1787,.1266,-1.4864;2.0794,-1.3063,.1759;2.2168,-1.6907,-.6958;-2.3849,-.7961,-1.6846;1.134,-1.5027,.3842;-.6355,1.6069,-.6313;-.8474,2.4875,-.9554;1.9962,1.3561,-.2671;2.1418,1.7559,.5966;-.5401,-1.7612,.6759;-.7864,-.9799,1.2073; 1.5552731 1.3606673 1.2001402 -19.12716 -19.12311 -19.12310 -19.12284 -19.12157 -19.11433 -1.02916 -1.01717 -1.01528 -1.01245 -0.99931 -0.99446 -0.54413 -0.53167 -0.53048 -0.52882 -0.52697 -0.52090 -0.43336 -0.42276 -0.40369 -0.40278 -0.39480 -0.37680 -0.32985 -0.32435 -0.32290 -0.32109 -0.31983 -0.31571 0.00893 0.04980 0.05594 0.06300 0.08821 0.10234 0.11949 0.12128 0.12316 0.14799 0.15069 0.15443 0.16260 0.17305 0.17794 0.18536 0.19449 0.19821 0.21078 0.22414 0.23366 0.24146 0.24728 0.24922 0.25607 0.27024 0.28148 0.28307 0.29396 0.30120 0.35512 0.38701 0.39422 0.43957 0.44403 0.46875 0.49955 0.51015 0.52464 0.53942 0.54481 0.55473 0.59512 0.60501 0.62567 0.64017 0.65305 0.66264 0.91347 0.92709 0.95143 0.96142 0.98543 0.99173 1.01683 1.02479 1.03188 1.04306 1.05948 1.06949 1.08380 1.08479 1.09286 1.09970 1.11672 1.13212 1.20756 1.21410 1.24588 1.25385 1.28328 1.30101 1.30799 1.33636 1.34445 1.35557 1.38618 1.39177 1.41939 1.43890 1.44165 1.48262 1.49512 1.54167 1.57205 1.60069 1.62623 1.63196 1.64830 1.66570 1.70715 1.72091 1.72974 1.76097 1.81809 1.84856 2.01677 2.02953 2.03316 2.03423 2.06817 2.25623 2.29231 2.32378 2.33187 2.34096 2.40039 2.45230 2.57364 2.60643 2.62051 2.63049 2.64017 2.68482 2.71939 2.74198 2.75629 2.77725 2.81805 2.83937 3.06606 3.07323 3.09705 3.10668 3.10911 3.11961 3.12512 3.14275 3.15086 3.17567 3.17911 3.18660 3.29809 3.31670 3.32505 3.32651 3.34302 3.37941 3.65721 3.68495 3.70874 3.72421 3.75142 3.79533 3.89971 3.90161 3.91262 3.92935 3.93953 3.95445 4.99563 5.00213 5.01271 5.03769 5.04578 5.05061 5.36876 5.38062 5.40660 5.40983 5.45328 5.50079 5.65375 5.66504 5.66813 5.68195 5.68700 5.75608 49.87015 49.88643 49.89779 49.92031 49.93804 49.97322 1-A. -4.0401 4.5498 -1.5937 6.2899 -33.1433 -40.4046 -49.0711 -3.3105 0.2654 2.9793 7.7297 0.4684 -8.1981 -3.3105 0.2654 2.9793 -54.6906 40.7660 -0.9829 -1.2090 2.8738 -0.5165 0.7823 4.7514 -15.2124 16.3236 -516.8389 -435.1881 -426.0397 1.9217 -3.8359 -29.1723 10.0184 -8.9585 -26.1413 -169.7204 -121.6843 -142.8497 47.0633 14.3780 -6.9570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; 0.000000 0.964973 0.000000 0.981458 1.546100 0.000000 4.003008 4.906026 3.555754 0.000000 3.140262 3.812861 2.273475 2.198792 0.000000 3.083361 3.469274 2.958342 3.550369 3.395058 0.000000 3.958657 4.200161 3.406873 3.995513 3.127713 1.852115 0.000000 3.405248 3.704962 2.687268 3.550180 2.261881 2.149241 0.981473 0.000000 4.134969 5.008701 4.049522 1.757065 3.532766 3.093602 4.217613 4.106671 0.000000 4.985051 5.817051 4.855724 2.282593 4.132320 3.410254 4.399482 4.454785 0.964989 0.000000 4.197622 4.218477 3.704810 4.898913 3.801767 2.354433 0.964989 1.545826 5.080165 5.288280 0.000000 3.522418 4.311368 3.509132 2.223059 3.408203 2.181702 3.549487 3.526953 0.987592 1.552714 4.333052 0.000000 2.774460 3.237960 1.806514 3.076362 0.989148 3.240971 2.776406 1.808349 4.160111 4.773817 3.239569 3.819879 0.000000 3.433338 3.765327 2.458431 3.760921 1.563742 4.152043 3.426518 2.452138 5.028697 5.626639 3.759159 4.757697 0.965060 0.000000 4.207034 5.064143 3.580930 0.986715 1.734668 4.070414 4.136194 3.524885 2.742129 3.216478 5.001469 3.119506 2.718566 3.192683 0.000000 4.395354 5.281979 3.847671 1.551520 2.260751 4.797646 4.998432 4.319105 3.162118 3.735627 5.825573 3.649069 3.209161 3.558340 0.965073 0.000000 2.814459 3.284792 2.970997 3.548004 3.731437 0.979843 2.816942 2.971243 2.744830 3.185368 3.284117 1.760237 3.676104 4.624926 4.212321 4.805103 0.000000 1.848889 2.352439 2.147376 3.556955 3.399333 1.535363 3.081796 2.954738 3.055249 3.714744 3.463404 2.169925 3.238439 4.151941 4.100689 4.565233 0.980178 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3425,-.0593,1.9837;-2.2972,-.0951,2.1195;-1.2022,.6625,1.3337;2.0771,.4739,-.0278;.2636,1.717,-.0477;-.842,-1.4177,-.7386;-1.3582,-.1381,-1.9741;-1.2137,.608,-1.353;2.132,-1.2775,.1016;2.5589,-1.6617,-.6738;-2.3142,-.1816,-2.0981;1.1878,-1.5621,.048;-.7251,1.7433,-.033;-.9715,2.6761,-.0579;1.9766,1.4517,-.114;2.4057,1.8215,.6673;-.5342,-1.9271,.0397;-.8413,-1.385,.7964; 1.5206962 1.3259731 1.1675354 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.58949806e+00 1.79003323e+00 -6.26990204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002887861 -0.001151738 0.000845395 -0.001733845 -0.003063492 -0.001284390 -0.001432617 0.003682416 0.000035383 0.001124823 -0.000444077 -0.000183375 0.000010475 0.000548705 0.000377702 -0.001252696 0.001345250 -0.001521895 0.002499173 0.001447679 -0.001370769 -0.001115244 -0.000011825 0.003500634 0.001054562 -0.000182626 0.001804423 0.001425265 0.002569919 -0.001655597 -0.002087804 -0.001515467 -0.002878932 -0.000122236 -0.001157069 -0.000867994 0.000701767 -0.001434311 -0.001723257 -0.002701391 0.001003629 0.000960094 -0.000662436 0.002118943 -0.000101856 0.000268646 -0.000949382 0.002889762 0.002539433 -0.000953953 -0.000850591 -0.001403736 -0.001852603 0.002025264 0.003682416 0.001671187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877827208056 -458.877827591779 -0.000000383723 -458.877827593389 -0.000000001610 -458.877827596036 -0.000000002647 -458.877827596183 -0.000000000147 -458.877827596191 -0.000000000008 -458.877827596 6 4.572915579955e+02 -1.672348400467e+03 4.626871793167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6885.400S Fri Sep 30 02:42:09 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.713421 0.313006 0.403529 0.431719 0.440097 0.370929 -0.702985 0.396849 -0.755214 0.311120 0.310731 0.432202 -0.778122 0.345307 -0.736410 0.308631 -0.747129 0.369160 -0.00000 -19.12980 -19.12377 -19.12318 -19.12317 -19.12212 -19.11332 -1.02680 -1.01510 -1.01305 -1.01021 -0.99986 -0.99279 -0.54519 -0.53210 -0.53163 -0.52832 -0.52734 -0.51796 -0.43141 -0.42279 -0.40086 -0.40030 -0.39222 -0.37412 -0.33142 -0.32378 -0.32367 -0.32038 -0.31985 -0.31559 0.00944 0.04880 0.05666 0.06085 0.08785 0.10283 0.11690 0.12192 0.12271 0.14510 0.14849 0.15735 0.16138 0.16705 0.17282 0.18175 0.19059 0.19942 0.21161 0.22035 0.23725 0.24090 0.24916 0.25845 0.27217 0.27448 0.27830 0.28372 0.28776 0.29171 0.33587 0.35394 0.36341 0.41854 0.44099 0.45917 0.49735 0.51240 0.51868 0.52368 0.54251 0.55638 0.58293 0.60139 0.62092 0.62716 0.63359 0.65101 0.90864 0.93965 0.95538 0.97836 0.99505 1.00066 1.00962 1.02470 1.03636 1.03861 1.04958 1.06773 1.07827 1.08555 1.08834 1.09494 1.09896 1.12208 1.21336 1.22725 1.24202 1.25524 1.29178 1.29674 1.30878 1.32254 1.33460 1.35121 1.37091 1.38654 1.39129 1.40715 1.42248 1.46027 1.48153 1.54820 1.57602 1.59813 1.60338 1.61842 1.65351 1.65980 1.69340 1.70965 1.73788 1.76204 1.81345 1.85122 2.01697 2.02541 2.02939 2.03436 2.05759 2.23144 2.28409 2.29742 2.30839 2.31220 2.37160 2.42578 2.56259 2.57350 2.57825 2.59308 2.60163 2.67502 2.69500 2.71472 2.75469 2.77029 2.77186 2.81946 3.06360 3.07574 3.08699 3.09304 3.09976 3.11701 3.12914 3.13638 3.15350 3.16222 3.17072 3.17698 3.29218 3.30803 3.31679 3.32739 3.33200 3.36835 3.67122 3.69169 3.70351 3.71304 3.73231 3.76582 3.89344 3.90268 3.90613 3.91277 3.93237 3.93689 4.98944 4.99318 5.00438 5.02779 5.03359 5.03429 5.35377 5.37379 5.39722 5.40553 5.44538 5.48920 5.64244 5.65250 5.65856 5.67522 5.67990 5.72488 49.86305 49.87735 49.88679 49.90923 49.92978 49.95519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724981 0.319383 0.402026 0.422774 0.428198 0.373061 -0.724054 0.400037 -0.754274 0.319099 0.319082 0.421341 -0.753916 0.344404 -0.739214 0.317245 -0.741965 0.371753 -0.00000 -1.26340473e+00 1.97351301e+00 -3.68736979e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2113 5.0162 -0.0937 5.9568 -26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641 11.3779 -1.3700 -10.0078 -4.2082 -0.2953 6.4641 -32.6821 51.1386 0.3002 1.4216 3.7665 -1.5009 -6.6842 -0.5782 -0.0114 16.7531 -459.8659 -440.8794 -433.3361 -2.8238 -5.5429 -44.2182 23.6132 -1.5872 5.0077 -156.2368 -99.0158 -135.5853 44.3258 3.0150 3.0701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778276 4.274E-9 9.118E-6 5.5631982,-5.7385395,0.1753413,7.2571569,0.555926,3.4614395 C01 [X(H12O6)] -2.2983937 0.1253532 0.4404292 -0.000023101 -0.000006377 0.000011175 -0.000005535 0.000002908 0.000001004 0.000003294 -0.000000997 -0.000010250 0.000017345 -0.000002788 0.000000814 -0.000015150 0.000007862 -0.000011704 0.000004374 -0.000015294 -0.000008768 -0.000006036 0.000014448 0.000005162 0.000004860 -0.000001550 -0.000005714 -0.000003020 0.000005380 0.000014341 0.000003865 -0.000010116 0.000001091 0.000005873 0.000000059 -0.000001466 -0.000007065 -0.000024572 -0.000016264 0.000005367 -0.000002011 0.000007677 0.000001843 0.000014547 0.000001714 -0.000003135 -0.000006733 0.000004855 0.000009976 0.000003255 0.000001324 0.000000379 0.000006965 0.000009460 0.000005865 0.000015016 -0.000004450 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; Gaussian 16 GINC-CIBELES2-027 LAMSABHI Optimization 6Agua-solo CONF30 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; Optimization 6Agua-solo CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 5 5 6 6 7 7 8 9 9 12 13 15 17 2 3 18 13 9 15 13 15 7 17 8 11 13 10 12 17 14 16 18 0.965 0.9815 1.8489 1.8065 1.7571 0.9867 0.9891 1.7347 1.8521 0.9798 0.9815 0.965 1.8083 0.965 0.9876 1.7602 0.9651 0.9651 0.9802 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 4 4 10 3 3 3 5 5 8 4 4 5 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 8 14 8 14 14 5 16 16 12 18 18 105.18 109.3859 93.6268 93.5579 109.3065 105.1511 110.5752 104.6779 105.3445 105.03 96.0427 122.0258 104.0346 106.2904 121.2658 104.4118 105.2905 110.4635 101.7302 103.1349 100.8473 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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 9 13 7 7 9 1 1 9 13 7 7 9 1 3 4 5 6 8 12 18 3 4 5 6 8 12 18 13 15 15 17 13 17 17 13 15 15 17 13 17 17 6 1 6 2 9 5 4 6 1 6 2 9 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.819 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 176.8654 172.6054 170.8102 168.7396 175.279 171.351 186.0165 182.7255 180.2733 188.6212 183.4585 182.9749 188.6966 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 18 18 18 2 2 3 3 6 6 6 11 11 11 8 8 11 11 10 10 12 12 4 4 10 10 3 3 8 8 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 15 15 5 8 14 5 8 14 6 12 6 12 3 5 14 3 5 14 12 18 12 18 5 16 5 16 6 18 6 18 4 16 4 16 4 16 177.7039 -77.0644 56.5508 -72.9152 32.3165 165.9317 76.2743 179.149 -29.7666 73.108 -32.4582 73.6879 -166.6103 76.8267 -177.0272 -57.3254 -72.1519 29.9259 -178.089 -76.0113 119.8595 -124.1836 7.4598 123.4166 49.1572 -56.333 -67.4751 -172.9652 44.8081 -67.2807 -53.8771 -165.966 176.7533 64.6645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00082 0.00108 0.00145 0.00179 0.00234 0.00360 0.00368 0.00407 0.00589 0.00637 0.00683 0.00715 0.00923 0.01013 0.01062 0.01123 0.01166 0.01242 0.01280 0.01409 0.01562 0.01595 0.01770 0.01827 0.01850 0.01955 0.01983 0.02027 0.02152 0.04350 0.05563 0.05745 0.05953 0.06462 0.06555 0.42043 0.43091 0.43682 0.43774 0.44889 0.45344 0.46692 0.52628 0.52680 0.52682 0.52700 0.52704 Angle between quadratic step and forces= 61.62 degrees. 1 2 0.00076697 0.00000040 0.00000043 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82353 1.85469 3.49389 3.41382 3.32037 1.86462 1.86922 3.27805 3.49999 1.85163 1.85472 1.82357 3.41728 1.82357 1.86628 3.32637 1.82370 1.82372 1.85227 1.83574 1.90914 1.63410 1.63289 1.90776 1.83523 1.92990 1.82697 1.83861 1.83312 1.67626 2.12975 1.81575 1.85512 2.11649 1.82233 1.83767 1.92795 1.77553 1.80004 1.76012 2.96390 3.08688 3.01253 2.98120 2.94506 3.05920 2.99064 3.24660 3.18916 3.14636 3.29206 3.20195 3.19351 3.29338 3.10152 -1.34503 0.98700 -1.27261 0.56403 2.89605 1.33124 3.12674 -0.51953 1.27598 -0.56650 1.28610 -2.90790 1.34088 -3.08971 -1.00052 -1.25929 0.52230 -3.10824 -1.32665 2.09194 -2.16741 0.13020 2.15403 0.85795 -0.98320 -1.17766 -3.01881 0.78205 -1.17427 -0.94033 -2.89665 3.08493 1.12861 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00001 0.00054 -0.00075 0.00082 -0.00000 -0.00009 -0.00049 0.00035 0.00001 0.00102 0.00076 -0.00003 -0.00005 0.00043 -0.00035 0.00005 -0.00054 0.00038 -0.00006 0.00056 0.00015 0.00007 0.00028 0.00060 -0.00048 0.00006 0.00022 0.00146 0.00138 0.00062 0.00103 0.00095 0.00019 -0.00111 -0.00030 -0.00094 -0.00013 -0.00088 -0.00045 -0.00100 -0.00194 -0.00151 -0.00206 0.00043 0.00037 0.00067 0.00061 0.00062 0.00185 0.00038 0.00161 -0.00008 -0.00020 -0.00058 -0.00069 -0.00056 -0.00112 0.00011 -0.00045 0.00068 0.00012 -0.00000 -0.00004 0.00113 0.00028 -0.00047 0.00004 -0.00006 0.00045 0.00080 -0.00003 -0.00002 0.00000 0.00024 -0.00000 0.00009 -0.00086 0.00001 -0.00000 -0.00006 0.00001 -0.00035 -0.00040 -0.00007 -0.00108 -0.00001 0.00032 0.00023 0.00001 0.00054 -0.00075 0.00082 -0.00000 -0.00009 -0.00049 0.00035 0.00001 0.00102 0.00076 -0.00003 -0.00005 0.00043 -0.00035 0.00005 -0.00054 0.00038 -0.00006 0.00056 0.00015 0.00007 0.00028 0.00060 -0.00048 0.00006 0.00022 0.00146 0.00138 0.00062 0.00103 0.00095 0.00019 -0.00111 -0.00030 -0.00094 -0.00013 -0.00088 -0.00045 -0.00100 -0.00194 -0.00151 -0.00206 0.00043 0.00037 0.00067 0.00061 0.00062 0.00185 0.00038 0.00161 -0.00008 -0.00020 -0.00058 -0.00069 -0.00056 -0.00112 0.00011 -0.00045 0.00068 0.00012 1.82353 1.85465 3.49502 3.41409 3.31990 1.86466 1.86916 3.27850 3.50079 1.85160 1.85470 1.82357 3.41752 1.82356 1.86636 3.32551 1.82371 1.82372 1.85221 1.83575 1.90880 1.63370 1.63282 1.90668 1.83522 1.93022 1.82721 1.83861 1.83366 1.67552 2.13058 1.81575 1.85503 2.11600 1.82268 1.83767 1.92897 1.77628 1.80001 1.76007 2.96433 3.08653 3.01258 2.98066 2.94544 3.05914 2.99120 3.24675 3.18923 3.14664 3.29266 3.20147 3.19358 3.29359 3.10298 -1.34365 0.98762 -1.27158 0.56498 2.89624 1.33013 3.12644 -0.52047 1.27585 -0.56738 1.28565 -2.90890 1.33894 -3.09121 -1.00257 -1.25885 0.52268 -3.10757 -1.32603 2.09256 -2.16557 0.13058 2.15564 0.85787 -0.98339 -1.17824 -3.01951 0.78149 -1.17539 -0.94022 -2.89710 3.08561 1.12872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003372 0.000767 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.968782e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4979430089 18 18 18 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) -0.0140545064 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.981458 1.546100 0.000000 4.003008 4.906026 3.555754 0.000000 3.140262 3.812861 2.273475 2.198792 0.000000 3.083361 3.469274 2.958342 3.550369 3.395058 0.000000 3.958657 4.200161 3.406873 3.995513 3.127713 1.852115 0.000000 3.405248 3.704962 2.687268 3.550180 2.261881 2.149241 0.981473 0.000000 4.134969 5.008701 4.049522 1.757065 3.532766 3.093602 4.217613 4.106671 0.000000 4.985051 5.817051 4.855724 2.282593 4.132320 3.410254 4.399482 4.454785 0.964989 0.000000 4.197622 4.218477 3.704810 4.898913 3.801767 2.354433 0.964989 1.545826 5.080165 5.288280 0.000000 3.522418 4.311368 3.509132 2.223059 3.408203 2.181702 3.549487 3.526953 0.987592 1.552714 4.333052 0.000000 2.774460 3.237960 1.806514 3.076362 0.989148 3.240971 2.776406 1.808349 4.160111 4.773817 3.239569 3.819879 0.000000 3.433338 3.765327 2.458431 3.760921 1.563742 4.152043 3.426518 2.452138 5.028697 5.626639 3.759159 4.757697 0.965060 0.000000 4.207034 5.064143 3.580930 0.986715 1.734668 4.070414 4.136194 3.524885 2.742129 3.216478 5.001469 3.119506 2.718566 3.192683 0.000000 4.395354 5.281979 3.847671 1.551520 2.260751 4.797646 4.998432 4.319105 3.162118 3.735627 5.825573 3.649069 3.209161 3.558340 0.965073 0.000000 2.814459 3.284792 2.970997 3.548004 3.731437 0.979843 2.816942 2.971243 2.744830 3.185368 3.284117 1.760237 3.676104 4.624926 4.212321 4.805103 0.000000 1.848889 2.352439 2.147376 3.556955 3.399333 1.535363 3.081796 2.954738 3.055249 3.714744 3.463404 2.169925 3.238439 4.151941 4.100689 4.565233 0.980178 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3425,-.0593,1.9837;-2.2972,-.0951,2.1195;-1.2022,.6625,1.3337;2.0771,.4739,-.0278;.2636,1.717,-.0477;-.842,-1.4177,-.7386;-1.3582,-.1381,-1.9741;-1.2137,.608,-1.353;2.132,-1.2775,.1016;2.5589,-1.6617,-.6738;-2.3142,-.1816,-2.0981;1.1878,-1.5621,.048;-.7251,1.7433,-.033;-.9715,2.6761,-.0579;1.9766,1.4517,-.114;2.4057,1.8215,.6673;-.5342,-1.9271,.0397;-.8413,-1.385,.7964; 1.5206962 1.3259731 1.1675354 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827596186 -458.877827596 1 4.572915591001e+02 -1.672348413955e+03 4.626871917005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.60D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.35D-01 1.73D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.00D-02 1.71D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.73D-05 9.09D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.78D-08 2.58D-05. 25 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.66D-11 9.21D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.09D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.93D-16 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.394 0.058 65.162 -0.208 0.378 62.569 61.051 -0.072 60.390 -0.130 0.819 58.095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1702.400S Fri Sep 30 02:46:13 2022 -19.12980 -19.12377 -19.12318 -19.12317 -19.12212 -19.11332 -1.02680 -1.01510 -1.01305 -1.01021 -0.99986 -0.99279 -0.54519 -0.53210 -0.53163 -0.52832 -0.52734 -0.51796 -0.43141 -0.42279 -0.40086 -0.40030 -0.39222 -0.37412 -0.33142 -0.32378 -0.32367 -0.32038 -0.31985 -0.31559 0.00944 0.04880 0.05666 0.06085 0.08785 0.10283 0.11690 0.12192 0.12271 0.14510 0.14849 0.15735 0.16138 0.16705 0.17282 0.18175 0.19059 0.19942 0.21161 0.22035 0.23725 0.24090 0.24916 0.25845 0.27217 0.27448 0.27830 0.28372 0.28776 0.29171 0.33587 0.35394 0.36341 0.41854 0.44099 0.45917 0.49735 0.51240 0.51868 0.52368 0.54251 0.55638 0.58293 0.60139 0.62092 0.62716 0.63359 0.65101 0.90864 0.93965 0.95538 0.97836 0.99505 1.00066 1.00962 1.02470 1.03636 1.03861 1.04958 1.06773 1.07827 1.08555 1.08834 1.09494 1.09896 1.12208 1.21336 1.22725 1.24202 1.25524 1.29178 1.29674 1.30878 1.32254 1.33460 1.35121 1.37091 1.38654 1.39129 1.40715 1.42248 1.46027 1.48153 1.54820 1.57602 1.59813 1.60338 1.61842 1.65351 1.65980 1.69340 1.70965 1.73788 1.76204 1.81345 1.85122 2.01697 2.02541 2.02939 2.03436 2.05759 2.23144 2.28409 2.29742 2.30839 2.31220 2.37160 2.42578 2.56259 2.57350 2.57825 2.59308 2.60163 2.67502 2.69500 2.71472 2.75469 2.77029 2.77186 2.81946 3.06360 3.07574 3.08699 3.09304 3.09976 3.11701 3.12914 3.13638 3.15350 3.16222 3.17072 3.17698 3.29218 3.30803 3.31679 3.32739 3.33200 3.36835 3.67122 3.69169 3.70351 3.71304 3.73231 3.76582 3.89344 3.90268 3.90613 3.91277 3.93237 3.93689 4.98944 4.99318 5.00438 5.02779 5.03359 5.03429 5.35377 5.37379 5.39722 5.40553 5.44538 5.48920 5.64244 5.65250 5.65856 5.67522 5.67990 5.72488 49.86305 49.87735 49.88679 49.90923 49.92978 49.95519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724981 0.319383 0.402026 0.422774 0.428198 0.373061 -0.724054 0.400037 -0.754274 0.319099 0.319082 0.421341 -0.753916 0.344404 -0.739214 0.317245 -0.741965 0.371753 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.003572 -0.004934 -0.013834 0.018686 0.000806 0.002849 0.00000 -1.26340481e+00 1.97351307e+00 -3.68736636e-02 6.53938253e+01 5.84438058e-02 6.51624146e+01 -2.08250795e-01 3.77624861e-01 6.25691007e+01 -11.7701 -3.6598 -0.0003 0.0009 0.0012 12.4595 37.0776 47.2403 48.1894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9879 47.2114 48.1151 61.9336 87.6710 181.2687 190.1249 193.8444 196.2349 220.4906 241.5761 245.2159 250.6596 260.1111 266.9861 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4979430089 18 18 18 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) -0.0140545064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.981458 1.546100 0.000000 4.003008 4.906026 3.555754 0.000000 3.140262 3.812861 2.273475 2.198792 0.000000 3.083361 3.469274 2.958342 3.550369 3.395058 0.000000 3.958657 4.200161 3.406873 3.995513 3.127713 1.852115 0.000000 3.405248 3.704962 2.687268 3.550180 2.261881 2.149241 0.981473 0.000000 4.134969 5.008701 4.049522 1.757065 3.532766 3.093602 4.217613 4.106671 0.000000 4.985051 5.817051 4.855724 2.282593 4.132320 3.410254 4.399482 4.454785 0.964989 0.000000 4.197622 4.218477 3.704810 4.898913 3.801767 2.354433 0.964989 1.545826 5.080165 5.288280 0.000000 3.522418 4.311368 3.509132 2.223059 3.408203 2.181702 3.549487 3.526953 0.987592 1.552714 4.333052 0.000000 2.774460 3.237960 1.806514 3.076362 0.989148 3.240971 2.776406 1.808349 4.160111 4.773817 3.239569 3.819879 0.000000 3.433338 3.765327 2.458431 3.760921 1.563742 4.152043 3.426518 2.452138 5.028697 5.626639 3.759159 4.757697 0.965060 0.000000 4.207034 5.064143 3.580930 0.986715 1.734668 4.070414 4.136194 3.524885 2.742129 3.216478 5.001469 3.119506 2.718566 3.192683 0.000000 4.395354 5.281979 3.847671 1.551520 2.260751 4.797646 4.998432 4.319105 3.162118 3.735627 5.825573 3.649069 3.209161 3.558340 0.965073 0.000000 2.814459 3.284792 2.970997 3.548004 3.731437 0.979843 2.816942 2.971243 2.744830 3.185368 3.284117 1.760237 3.676104 4.624926 4.212321 4.805103 0.000000 1.848889 2.352439 2.147376 3.556955 3.399333 1.535363 3.081796 2.954738 3.055249 3.714744 3.463404 2.169925 3.238439 4.151941 4.100689 4.565233 0.980178 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3425,-.0593,1.9837;-2.2972,-.0951,2.1195;-1.2022,.6625,1.3337;2.0771,.4739,-.0278;.2636,1.717,-.0477;-.842,-1.4177,-.7386;-1.3582,-.1381,-1.9741;-1.2137,.608,-1.353;2.132,-1.2775,.1016;2.5589,-1.6617,-.6738;-2.3142,-.1816,-2.0981;1.1878,-1.5621,.048;-.7251,1.7433,-.033;-.9715,2.6761,-.0579;1.9766,1.4517,-.114;2.4057,1.8215,.6673;-.5342,-1.9271,.0397;-.8413,-1.385,.7964; 1.5206962 1.3259731 1.1675354 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827596192 -458.877827596 1 4.572915574333e+02 -1.672348413347e+03 4.626871927586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT55.100S Fri Sep 30 02:46:21 2022 -19.12980 -19.12377 -19.12318 -19.12317 -19.12212 -19.11332 -1.02680 -1.01510 -1.01305 -1.01021 -0.99986 -0.99279 -0.54519 -0.53210 -0.53163 -0.52832 -0.52734 -0.51796 -0.43141 -0.42279 -0.40086 -0.40030 -0.39222 -0.37412 -0.33142 -0.32378 -0.32367 -0.32038 -0.31985 -0.31559 0.00944 0.04880 0.05666 0.06085 0.08785 0.10283 0.11690 0.12192 0.12271 0.14510 0.14849 0.15735 0.16138 0.16705 0.17282 0.18175 0.19059 0.19942 0.21161 0.22035 0.23725 0.24090 0.24916 0.25845 0.27217 0.27448 0.27830 0.28372 0.28776 0.29171 0.33587 0.35394 0.36341 0.41854 0.44099 0.45917 0.49735 0.51240 0.51868 0.52368 0.54251 0.55638 0.58293 0.60139 0.62092 0.62716 0.63359 0.65101 0.90864 0.93965 0.95538 0.97836 0.99505 1.00066 1.00962 1.02470 1.03636 1.03861 1.04958 1.06773 1.07827 1.08555 1.08834 1.09494 1.09896 1.12208 1.21336 1.22725 1.24202 1.25524 1.29178 1.29674 1.30878 1.32254 1.33460 1.35121 1.37091 1.38654 1.39129 1.40715 1.42248 1.46027 1.48153 1.54820 1.57602 1.59813 1.60338 1.61842 1.65351 1.65980 1.69340 1.70965 1.73788 1.76204 1.81345 1.85122 2.01697 2.02541 2.02939 2.03436 2.05759 2.23144 2.28409 2.29742 2.30839 2.31220 2.37160 2.42578 2.56259 2.57350 2.57825 2.59308 2.60163 2.67502 2.69500 2.71472 2.75469 2.77029 2.77186 2.81946 3.06360 3.07574 3.08699 3.09304 3.09976 3.11701 3.12914 3.13638 3.15350 3.16222 3.17072 3.17698 3.29218 3.30803 3.31679 3.32739 3.33200 3.36835 3.67122 3.69169 3.70351 3.71304 3.73231 3.76582 3.89344 3.90268 3.90613 3.91277 3.93237 3.93689 4.98944 4.99318 5.00438 5.02779 5.03359 5.03429 5.35377 5.37379 5.39722 5.40553 5.44538 5.48920 5.64244 5.65250 5.65856 5.67522 5.67990 5.72488 49.86305 49.87735 49.88679 49.90923 49.92978 49.95519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724981 0.319383 0.402026 0.422774 0.428198 0.373061 -0.724054 0.400037 -0.754274 0.319099 0.319082 0.421341 -0.753916 0.344404 -0.739213 0.317245 -0.741965 0.371753 -0.00000 -3.2113 5.0162 -0.0937 5.9568 -26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641 11.3779 -1.3700 -10.0078 -4.2082 -0.2953 6.4641 -32.6821 51.1386 0.3002 1.4216 3.7665 -1.5009 -6.6842 -0.5782 -0.0114 16.7531 -459.8659 -440.8794 -433.3361 -2.8238 -5.5429 -44.2182 23.6132 -1.5872 5.0077 -156.2368 -99.0158 -135.5853 44.3258 3.0150 3.0701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778276 RMSD=9.449e-10 Dipole=-2.2983936,0.1253532,0.4404293 Quadrupole=5.5631979,-5.7385394,0.1753415,7.2571567,0.5559259,3.4614391 PG=C01 [X(H12O6)] 0 -0.6800177911 -2.2233466477 0.5855841679 0 -1.2843068433 -2.8563830647 0.1790471669 0 -1.1797014702 -1.3795028456 0.624363706 0 1.0314291608 1.3333353222 1.2526951404 0 -1.1029810539 0.8572736432 1.0239063613 0 0.369579569 -0.4771565916 -1.7287797196 0 -1.0410553949 0.665053919 -2.0972801637 0 -1.4245561689 0.5803800836 -1.1978098503 0 2.3613013289 0.5715430144 0.3933996524 0 2.8501900168 1.2244538532 -0.1222544787 0 -1.6673976507 0.2204100465 -2.6813962537 0 1.9263140651 -0.0144818659 -0.2719567139 0 -1.7880784933 0.3200483333 0.5543905178 0 -2.6383791428 0.5752345033 0.9328213995 0 0.2403293112 1.7309256906 1.6882277999 0 0.3403987189 1.5328140505 2.6274316727 0 1.0297446944 -1.0882585647 -1.3404135328 0 0.5043563118 -1.5994393493 -0.6897143671 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4979430089 18 18 18 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) -0.0140545064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.981458 1.546100 0.000000 4.003008 4.906026 3.555754 0.000000 3.140262 3.812861 2.273475 2.198792 0.000000 3.083361 3.469274 2.958342 3.550369 3.395058 0.000000 3.958657 4.200161 3.406873 3.995513 3.127713 1.852115 0.000000 3.405248 3.704962 2.687268 3.550180 2.261881 2.149241 0.981473 0.000000 4.134969 5.008701 4.049522 1.757065 3.532766 3.093602 4.217613 4.106671 0.000000 4.985051 5.817051 4.855724 2.282593 4.132320 3.410254 4.399482 4.454785 0.964989 0.000000 4.197622 4.218477 3.704810 4.898913 3.801767 2.354433 0.964989 1.545826 5.080165 5.288280 0.000000 3.522418 4.311368 3.509132 2.223059 3.408203 2.181702 3.549487 3.526953 0.987592 1.552714 4.333052 0.000000 2.774460 3.237960 1.806514 3.076362 0.989148 3.240971 2.776406 1.808349 4.160111 4.773817 3.239569 3.819879 0.000000 3.433338 3.765327 2.458431 3.760921 1.563742 4.152043 3.426518 2.452138 5.028697 5.626639 3.759159 4.757697 0.965060 0.000000 4.207034 5.064143 3.580930 0.986715 1.734668 4.070414 4.136194 3.524885 2.742129 3.216478 5.001469 3.119506 2.718566 3.192683 0.000000 4.395354 5.281979 3.847671 1.551520 2.260751 4.797646 4.998432 4.319105 3.162118 3.735627 5.825573 3.649069 3.209161 3.558340 0.965073 0.000000 2.814459 3.284792 2.970997 3.548004 3.731437 0.979843 2.816942 2.971243 2.744830 3.185368 3.284117 1.760237 3.676104 4.624926 4.212321 4.805103 0.000000 1.848889 2.352439 2.147376 3.556955 3.399333 1.535363 3.081796 2.954738 3.055249 3.714744 3.463404 2.169925 3.238439 4.151941 4.100689 4.565233 0.980178 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3425,-.0593,1.9837;-2.2972,-.0951,2.1195;-1.2022,.6625,1.3337;2.0771,.4739,-.0278;.2636,1.717,-.0477;-.842,-1.4177,-.7386;-1.3582,-.1381,-1.9741;-1.2137,.608,-1.353;2.132,-1.2775,.1016;2.5589,-1.6617,-.6738;-2.3142,-.1816,-2.0981;1.1878,-1.5621,.048;-.7251,1.7433,-.033;-.9715,2.6761,-.0579;1.9766,1.4517,-.114;2.4057,1.8215,.6673;-.5342,-1.9271,.0397;-.8413,-1.385,.7964; 1.5206962 1.3259731 1.1675354 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827596191 -458.877827596 1 4.572915574333e+02 -1.672348413347e+03 4.626871927586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 1 Singlet-A 7.9319 156.31 0.0602 0.000 29 31 -0.11975 30 31 0.68234 30 33 0.10483 -458.586335308 2 Singlet-A 7.9715 155.53 0.0205 0.000 28 31 0.66482 28 32 0.10356 29 31 -0.11277 29 34 -0.10122 3 Singlet-A 8.0114 154.76 0.0125 0.000 26 32 0.10486 28 31 0.12054 29 31 0.66312 30 31 0.11127 4 Singlet-A 8.0844 153.36 0.0682 0.000 27 31 0.67929 5 Singlet-A 8.1346 152.42 0.1196 0.000 26 31 0.66938 26 32 -0.10974 29 32 0.10062 6 Singlet-A 8.2881 149.59 0.1870 0.000 25 31 0.67585 7 Singlet-A 9.0504 136.99 0.0245 0.000 26 31 -0.15698 26 32 -0.21265 26 33 0.13834 29 32 0.22676 30 32 0.53204 30 33 -0.17240 8 Singlet-A 9.1063 136.15 0.0152 0.000 26 34 -0.10449 28 31 -0.13064 28 32 0.44874 28 34 0.14490 29 32 -0.30900 29 34 -0.29887 9 Singlet-A 9.1153 136.02 0.0170 0.000 26 32 0.19377 27 32 -0.11333 28 31 -0.10724 28 32 0.28692 28 33 0.13782 28 34 -0.27655 29 31 -0.11410 29 32 0.38161 29 33 0.13599 29 34 -0.12935 30 32 -0.12017 10 Singlet-A 9.1756 135.12 0.0205 0.000 26 32 0.46843 26 33 -0.10050 27 32 0.26309 27 33 0.10134 29 32 -0.15791 29 33 0.10009 30 32 0.28563 11 Singlet-A 9.2012 134.75 0.0281 0.000 26 32 -0.15222 26 33 0.13296 27 31 0.12589 27 32 0.50688 27 33 0.16483 27 35 -0.11076 28 32 0.12796 29 32 0.11899 30 32 -0.25248 12 Singlet-A 9.2825 133.57 0.0242 0.000 30 31 -0.10161 30 32 0.15945 30 33 0.65798 13 Singlet-A 9.3579 132.49 0.0238 0.000 25 32 -0.14870 25 33 0.15661 25 35 0.11722 27 33 0.31826 28 32 -0.24037 28 33 0.41991 29 34 -0.19785 14 Singlet-A 9.3883 132.06 0.0014 0.000 30 34 0.68970 15 Singlet-A 9.3923 132.01 0.0421 0.000 24 31 0.21056 26 32 -0.15838 26 33 0.16845 27 33 -0.21753 28 32 -0.18427 28 33 0.15916 28 34 -0.22707 29 32 -0.18685 29 33 0.42105 16 Singlet-A 9.4381 131.37 0.0055 0.000 24 31 0.23711 25 32 0.24040 25 33 0.18591 26 32 0.12303 26 33 0.33634 27 32 -0.20350 28 32 0.14798 29 32 -0.12221 29 33 -0.13919 29 34 0.25158 17 Singlet-A 9.4518 131.17 0.0072 0.000 24 31 0.34023 25 32 -0.14377 26 32 0.23568 26 33 0.16849 27 33 -0.22892 27 34 -0.10433 28 32 -0.13578 28 34 0.19965 29 32 0.19747 29 33 -0.17212 29 34 -0.21736 18 Singlet-A 9.4761 130.84 0.0193 0.000 24 31 -0.18683 25 32 0.36292 25 33 0.17330 27 32 0.22263 27 33 -0.35082 28 33 0.28483 29 33 -0.12079 19 Singlet-A 9.5117 130.35 0.0255 0.000 24 31 0.26111 25 32 0.12569 25 33 0.20135 26 33 -0.24466 27 33 0.10893 28 34 0.31141 29 32 0.20275 29 33 0.32000 20 Singlet-A 9.5341 130.04 0.0134 0.000 25 32 0.42526 25 33 -0.38380 25 35 -0.11843 27 33 0.21778 28 32 -0.13621 29 34 -0.19871 PT1456.500S Fri Sep 30 02:49:37 2022 -19.12980 -19.12377 -19.12318 -19.12317 -19.12212 -19.11332 -1.02680 -1.01510 -1.01305 -1.01021 -0.99986 -0.99279 -0.54519 -0.53210 -0.53163 -0.52832 -0.52734 -0.51796 -0.43141 -0.42279 -0.40086 -0.40030 -0.39222 -0.37412 -0.33142 -0.32378 -0.32367 -0.32038 -0.31985 -0.31559 0.00944 0.04880 0.05666 0.06085 0.08785 0.10283 0.11690 0.12192 0.12271 0.14510 0.14849 0.15735 0.16138 0.16705 0.17282 0.18175 0.19059 0.19942 0.21161 0.22035 0.23725 0.24090 0.24916 0.25845 0.27217 0.27448 0.27830 0.28372 0.28776 0.29171 0.33587 0.35394 0.36341 0.41854 0.44099 0.45917 0.49735 0.51240 0.51868 0.52368 0.54251 0.55638 0.58293 0.60139 0.62092 0.62716 0.63359 0.65101 0.90864 0.93965 0.95538 0.97836 0.99505 1.00066 1.00962 1.02470 1.03636 1.03861 1.04958 1.06773 1.07827 1.08555 1.08834 1.09494 1.09896 1.12208 1.21336 1.22725 1.24202 1.25524 1.29178 1.29674 1.30878 1.32254 1.33460 1.35121 1.37091 1.38654 1.39129 1.40715 1.42248 1.46027 1.48153 1.54820 1.57602 1.59813 1.60338 1.61842 1.65351 1.65980 1.69340 1.70965 1.73788 1.76204 1.81345 1.85122 2.01697 2.02541 2.02939 2.03436 2.05759 2.23144 2.28409 2.29742 2.30839 2.31220 2.37160 2.42578 2.56259 2.57350 2.57825 2.59308 2.60163 2.67502 2.69500 2.71472 2.75469 2.77029 2.77186 2.81946 3.06360 3.07574 3.08699 3.09304 3.09976 3.11701 3.12914 3.13638 3.15350 3.16222 3.17072 3.17698 3.29218 3.30803 3.31679 3.32739 3.33200 3.36835 3.67122 3.69169 3.70351 3.71304 3.73231 3.76582 3.89344 3.90268 3.90613 3.91277 3.93237 3.93689 4.98944 4.99318 5.00438 5.02779 5.03359 5.03429 5.35377 5.37379 5.39722 5.40553 5.44538 5.48920 5.64244 5.65250 5.65856 5.67522 5.67990 5.72488 49.86305 49.87735 49.88679 49.90923 49.92978 49.95519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724981 0.319383 0.402026 0.422774 0.428198 0.373061 -0.724054 0.400037 -0.754274 0.319099 0.319082 0.421341 -0.753916 0.344404 -0.739213 0.317245 -0.741965 0.371753 -0.00000 -3.2113 5.0162 -0.0937 5.9568 -26.3446 -39.0925 -47.7303 -4.2082 -0.2953 6.4641 11.3779 -1.3700 -10.0078 -4.2082 -0.2953 6.4641 -32.6821 51.1386 0.3002 1.4216 3.7665 -1.5009 -6.6842 -0.5782 -0.0114 16.7531 -459.8659 -440.8794 -433.3361 -2.8238 -5.5429 -44.2182 23.6132 -1.5872 5.0077 -156.2368 -99.0158 -135.5853 44.3258 3.0150 3.0701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778276 RMSD=9.449e-10 PG=C01[X(H12O6)] 0 -0.6800177911 -2.2233466477 0.5855841679 0 -1.2843068433 -2.8563830647 0.1790471669 0 -1.1797014702 -1.3795028456 0.624363706 0 1.0314291608 1.3333353222 1.2526951404 0 -1.1029810539 0.8572736432 1.0239063613 0 0.369579569 -0.4771565916 -1.7287797196 0 -1.0410553949 0.665053919 -2.0972801637 0 -1.4245561689 0.5803800836 -1.1978098503 0 2.3613013289 0.5715430144 0.3933996524 0 2.8501900168 1.2244538532 -0.1222544787 0 -1.6673976507 0.2204100465 -2.6813962537 0 1.9263140651 -0.0144818659 -0.2719567139 0 -1.7880784933 0.3200483333 0.5543905178 0 -2.6383791428 0.5752345033 0.9328213995 0 0.2403293112 1.7309256906 1.6882277999 0 0.3403987189 1.5328140505 2.6274316727 0 1.0297446944 -1.0882585647 -1.3404135328 0 0.5043563118 -1.5994393493 -0.6897143671 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.68,-2.2233,.5856;-1.2843,-2.8564,.179;-1.1797,-1.3795,.6244;1.0314,1.3333,1.2527;-1.103,.8573,1.0239;.3696,-.4772,-1.7288;-1.0411,.6651,-2.0973;-1.4246,.5804,-1.1978;2.3613,.5715,.3934;2.8502,1.2245,-.1223;-1.6674,.2204,-2.6814;1.9263,-.0145,-.272;-1.7881,.32,.5544;-2.6384,.5752,.9328;.2403,1.7309,1.6882;.3404,1.5328,2.6274;1.0297,-1.0883,-1.3404;.5044,-1.5994,-.6897; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.4979430089 18 18 18 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) -0.0140545064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.981458 1.546100 0.000000 4.003008 4.906026 3.555754 0.000000 3.140262 3.812861 2.273475 2.198792 0.000000 3.083361 3.469274 2.958342 3.550369 3.395058 0.000000 3.958657 4.200161 3.406873 3.995513 3.127713 1.852115 0.000000 3.405248 3.704962 2.687268 3.550180 2.261881 2.149241 0.981473 0.000000 4.134969 5.008701 4.049522 1.757065 3.532766 3.093602 4.217613 4.106671 0.000000 4.985051 5.817051 4.855724 2.282593 4.132320 3.410254 4.399482 4.454785 0.964989 0.000000 4.197622 4.218477 3.704810 4.898913 3.801767 2.354433 0.964989 1.545826 5.080165 5.288280 0.000000 3.522418 4.311368 3.509132 2.223059 3.408203 2.181702 3.549487 3.526953 0.987592 1.552714 4.333052 0.000000 2.774460 3.237960 1.806514 3.076362 0.989148 3.240971 2.776406 1.808349 4.160111 4.773817 3.239569 3.819879 0.000000 3.433338 3.765327 2.458431 3.760921 1.563742 4.152043 3.426518 2.452138 5.028697 5.626639 3.759159 4.757697 0.965060 0.000000 4.207034 5.064143 3.580930 0.986715 1.734668 4.070414 4.136194 3.524885 2.742129 3.216478 5.001469 3.119506 2.718566 3.192683 0.000000 4.395354 5.281979 3.847671 1.551520 2.260751 4.797646 4.998432 4.319105 3.162118 3.735627 5.825573 3.649069 3.209161 3.558340 0.965073 0.000000 2.814459 3.284792 2.970997 3.548004 3.731437 0.979843 2.816942 2.971243 2.744830 3.185368 3.284117 1.760237 3.676104 4.624926 4.212321 4.805103 0.000000 1.848889 2.352439 2.147376 3.556955 3.399333 1.535363 3.081796 2.954738 3.055249 3.714744 3.463404 2.169925 3.238439 4.151941 4.100689 4.565233 0.980178 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3425,-.0593,1.9837;-2.2972,-.0951,2.1195;-1.2022,.6625,1.3337;2.0771,.4739,-.0278;.2636,1.717,-.0477;-.842,-1.4177,-.7386;-1.3582,-.1381,-1.9741;-1.2137,.608,-1.353;2.132,-1.2775,.1016;2.5589,-1.6617,-.6738;-2.3142,-.1816,-2.0981;1.1878,-1.5621,.048;-.7251,1.7433,-.033;-.9715,2.6761,-.0579;1.9766,1.4517,-.114;2.4057,1.8215,.6673;-.5342,-1.9271,.0397;-.8413,-1.385,.7964; 1.5206962 1.3259731 1.1675354 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= 342 RedAO= T EigKep= 2.13D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882570006374 -458.894212205026 -0.011642198652 -458.894267215997 -0.000055010970 -458.894277846032 -0.000010630035 -458.894283854976 -0.000006008945 -458.894283894474 -0.000000039497 -458.894283906718 -0.000000012244 -458.894283906901 -0.000000000182 -458.894283907 8 4.572514567892e+02 -1.672445549333e+03 4.628079730782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT521.600S Fri Sep 30 02:50:50 2022 -19.12949 -19.12354 -19.12301 -19.12300 -19.12188 -19.11311 -1.02585 -1.01406 -1.01198 -1.00906 -0.99880 -0.99163 -0.54413 -0.53094 -0.53046 -0.52717 -0.52627 -0.51683 -0.43144 -0.42291 -0.40112 -0.40059 -0.39242 -0.37443 -0.33166 -0.32408 -0.32389 -0.32063 -0.32010 -0.31581 0.00828 0.04697 0.05500 0.05939 0.08589 0.10160 0.11554 0.12089 0.12194 0.14392 0.14759 0.15612 0.15982 0.16536 0.17112 0.17926 0.18826 0.19704 0.20857 0.21800 0.23238 0.23881 0.24569 0.25256 0.26473 0.27116 0.27623 0.27998 0.28505 0.28854 0.32295 0.34175 0.35139 0.40050 0.42710 0.43983 0.47636 0.48822 0.49333 0.50270 0.51709 0.52087 0.54424 0.55203 0.55933 0.56751 0.57792 0.59361 0.61183 0.62312 0.63489 0.65101 0.67179 0.68001 0.69588 0.70342 0.73305 0.74721 0.77051 0.77786 0.78223 0.81060 0.82443 0.83585 0.84570 0.85563 0.86325 0.88353 0.88911 0.90092 0.91520 0.92647 0.93141 0.94320 0.95332 0.96591 0.97973 0.98582 1.00506 1.02050 1.03401 1.04144 1.04904 1.06265 1.07047 1.07577 1.08451 1.09274 1.09843 1.12423 1.12902 1.13966 1.14374 1.18118 1.19817 1.21016 1.22305 1.22679 1.24414 1.26187 1.28534 1.30028 1.31005 1.33484 1.35475 1.35755 1.37480 1.39497 1.43747 1.45493 1.47701 1.48712 1.50785 1.53425 1.54956 1.56394 1.57044 1.58149 1.59694 1.60785 1.60970 1.64751 1.66338 1.73691 1.75818 1.80897 1.83182 1.85815 1.89004 2.00999 2.04341 2.11798 2.17394 2.21039 2.22363 2.23714 2.28430 2.31360 2.68821 2.69127 2.71979 2.73052 2.75400 2.75503 2.77191 2.78308 2.83834 2.86274 2.88531 2.96431 3.09517 3.10086 3.12539 3.14391 3.15885 3.19332 3.21250 3.21589 3.22248 3.26933 3.27647 3.28669 3.29892 3.31215 3.32754 3.36761 3.40287 3.41688 3.43569 3.45009 3.47119 3.47436 3.48537 3.50264 3.51432 3.53730 3.55075 3.56235 3.58576 3.63210 3.77243 3.77296 3.82982 3.84720 3.90363 3.95835 4.01223 4.01936 4.02141 4.02397 4.04620 4.11190 4.14791 4.15853 4.17036 4.21607 4.23029 4.27093 4.29902 4.30092 4.33811 4.34833 4.36589 4.39154 4.63017 4.63103 4.64080 4.65077 4.65468 4.76337 4.83599 4.84358 4.85368 4.86429 4.88085 4.89400 5.00978 5.02520 5.03410 5.05457 5.07479 5.13188 5.14604 5.15511 5.16085 5.19988 5.21319 5.25021 5.26599 5.27415 5.29081 5.29532 5.30106 5.30433 5.32740 5.35492 5.37974 5.39404 5.39608 5.41472 5.42226 5.44084 5.44354 5.45928 5.47109 5.56702 5.56910 5.58076 5.58420 5.59046 5.60597 5.60674 5.61849 5.67649 5.69480 5.69920 5.72643 5.74555 5.77109 5.79018 5.82508 5.87355 5.88415 5.94207 6.92323 6.93284 6.95338 6.97270 6.98718 6.98931 7.00759 7.01247 7.04866 7.06320 7.08386 7.14377 14.35217 14.35467 14.37545 14.37950 14.38340 14.38476 14.38881 14.40183 14.40617 14.40766 14.41727 14.44215 14.45066 14.45728 14.46647 14.47041 14.48332 14.48745 14.66417 14.66483 14.67488 14.67906 14.68641 14.69400 15.05654 15.06046 15.06223 15.06953 15.07515 15.08657 49.99772 50.00376 50.00648 50.01657 50.05496 50.06894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.767275 0.290616 0.464593 0.494727 0.488859 0.409614 -0.765038 0.462542 -0.813479 0.298264 0.290308 0.502756 -0.757851 0.302394 -0.793304 0.295892 -0.813845 0.410229 -0.00000 -3.0160 4.8232 -0.0912 5.6893 -26.5710 -38.6498 -46.9394 -4.0165 -0.2717 6.2009 10.8157 -1.2631 -9.5527 -4.0165 -0.2717 6.2009 -31.2550 49.6566 0.3248 1.4721 3.6215 -1.3856 -6.3602 -1.2271 -0.1019 16.1788 -460.5744 -436.3825 -425.7833 -3.1335 -5.1699 -42.2729 22.6737 -1.5820 4.8343 -155.4569 -99.2162 -135.0602 43.0331 2.8712 3.9999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942839 RMSD=8.315e-09 Dipole=-2.1909806,0.13617,0.4372958 Quadrupole=5.3101745,-5.5014718,0.1912973,6.9152115,0.4999431,3.2990088 PG=C01 [X(H12O6)] 0 -0.6800177911 -2.2233466477 0.5855841679 0 -1.2843068433 -2.8563830647 0.1790471669 0 -1.1797014702 -1.3795028456 0.624363706 0 1.0314291608 1.3333353222 1.2526951404 0 -1.1029810539 0.8572736432 1.0239063613 0 0.369579569 -0.4771565916 -1.7287797196 0 -1.0410553949 0.665053919 -2.0972801637 0 -1.4245561689 0.5803800836 -1.1978098503 0 2.3613013289 0.5715430144 0.3933996524 0 2.8501900168 1.2244538532 -0.1222544787 0 -1.6673976507 0.2204100465 -2.6813962537 0 1.9263140651 -0.0144818659 -0.2719567139 0 -1.7880784933 0.3200483333 0.5543905178 0 -2.6383791428 0.5752345033 0.9328213995 0 0.2403293112 1.7309256906 1.6882277999 0 0.3403987189 1.5328140505 2.6274316727 0 1.0297446944 -1.0882585647 -1.3404135328 0 0.5043563118 -1.5994393493 -0.6897143671