Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-solo CONF8 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:-2.0409,-1.4466,.3477;-1.6738,-.6614,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.772;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.72;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212902/Gau-31893.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212902/" 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 CONF8 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 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9851 0.962 1.7401 1.7432 0.9878 1.7082 0.962 0.9624 0.9716 0.9808 0.9832 1.7916 0.9622 1.7577 0.9808 1.7599 0.9621 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 104.7391 98.5675 105.2605 97.3203 98.9849 103.1838 96.7052 104.5334 100.7065 105.7147 104.8155 99.6078 104.6078 106.2201 119.763 103.6113 98.6829 104.7206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 9 7 13 1 1 15 9 7 13 1 2 4 10 11 14 18 2 4 10 11 14 18 7 17 13 9 15 17 7 17 13 9 15 17 4 2 1 6 11 5 4 2 1 6 11 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4975 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 172.2092 175.604 170.9608 172.2799 174.5651 181.9623 184.0914 175.7612 177.816 183.0553 184.8767 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 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -98.4631 157.36 9.0128 -95.164 1.4007 106.8955 108.5939 -145.9113 93.7345 -11.755 -4.616 -110.1055 103.3754 -4.4875 -154.7046 97.4324 162.2686 42.4171 -89.5807 150.5677 -17.9821 88.6318 111.1526 -142.2334 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 312 210 293.4782425243 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= 3.19D-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 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00166 0.00219 0.00400 0.00498 0.00619 0.00868 0.01144 0.01537 0.01757 0.01858 0.02042 0.02357 0.02599 0.03094 0.04189 0.04915 0.05009 0.05374 0.05758 0.06103 0.06226 0.06411 0.06588 0.06907 0.07366 0.08030 0.08311 0.08624 0.09348 0.10831 0.11985 0.12844 0.13396 0.14749 0.24898 0.47907 0.49415 0.49915 0.50087 0.51436 0.53079 0.54785 0.54999 0.55047 0.55109 0.55790 0.62237 -1.00921836e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86513 1.82372 3.36275 3.34707 1.86492 3.32039 1.82361 1.82374 1.84791 1.85276 1.85994 3.46931 1.82371 3.36849 1.85588 3.38804 1.82324 1.86170 1.83864 1.73488 1.94641 1.69955 1.83847 1.81138 1.63241 1.83392 1.92451 1.95686 1.83890 1.80832 1.96419 1.85953 2.12095 1.92659 1.72799 1.84002 3.00380 2.95989 3.04327 3.01889 3.00806 3.03178 3.17680 3.17050 3.04361 3.01796 3.22271 3.25904 -2.01864 2.42060 -0.01917 -1.86312 0.15321 2.12428 2.06229 -2.24983 1.53553 -0.31970 -0.20756 -2.06279 2.07198 0.11717 -2.27736 2.05101 2.51192 0.24858 -1.71712 2.30273 -0.52926 1.37007 1.90432 -2.47953 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00002 0.00015 -0.00027 0.00005 -0.00043 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00012 0.00000 -0.00014 0.00003 -0.00017 0.00001 -0.00001 0.00001 -0.00007 -0.00050 -0.00009 -0.00007 -0.00003 0.00018 0.00004 -0.00040 -0.00002 -0.00006 -0.00000 0.00047 -0.00010 -0.00005 -0.00051 -0.00004 -0.00001 0.00012 0.00017 0.00014 -0.00019 0.00032 0.00010 -0.00007 0.00015 -0.00014 -0.00000 -0.00072 -0.00011 0.00007 0.00013 -0.00049 -0.00043 0.00054 -0.00001 0.00042 -0.00013 -0.00024 -0.00028 -0.00008 -0.00013 -0.00080 -0.00068 -0.00114 -0.00103 0.00077 0.00041 0.00061 0.00025 -0.00072 -0.00086 -0.00055 -0.00069 -0.00002 -0.00001 0.00031 0.00008 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00030 -0.00000 0.00008 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00025 -0.00002 0.00015 0.00002 -0.00014 -0.00003 -0.00032 -0.00012 0.00001 0.00004 0.00012 -0.00001 -0.00024 -0.00016 -0.00010 -0.00003 -0.00001 0.00008 0.00004 0.00003 -0.00014 -0.00008 0.00010 -0.00027 0.00011 -0.00007 0.00029 0.00004 0.00015 0.00012 -0.00009 -0.00013 0.00025 0.00002 0.00019 -0.00004 0.00001 0.00014 -0.00001 0.00012 0.00029 0.00027 -0.00008 -0.00010 -0.00009 0.00004 -0.00016 -0.00003 0.00014 0.00005 -0.00006 -0.00014 0.00003 0.00001 0.00046 -0.00020 0.00006 -0.00040 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00042 0.00000 -0.00006 0.00004 -0.00015 0.00001 -0.00002 0.00002 -0.00005 -0.00075 -0.00011 0.00008 -0.00001 0.00003 0.00001 -0.00071 -0.00013 -0.00005 0.00003 0.00059 -0.00011 -0.00028 -0.00067 -0.00014 -0.00005 0.00011 0.00025 0.00018 -0.00016 0.00018 0.00002 0.00003 -0.00012 -0.00004 -0.00007 -0.00043 -0.00007 0.00022 0.00024 -0.00058 -0.00056 0.00079 0.00001 0.00061 -0.00017 -0.00023 -0.00015 -0.00009 -0.00000 -0.00051 -0.00041 -0.00123 -0.00112 0.00068 0.00045 0.00045 0.00022 -0.00058 -0.00081 -0.00061 -0.00084 1.86516 1.82372 3.36321 3.34687 1.86498 3.31999 1.82363 1.82376 1.84788 1.85275 1.85995 3.46973 1.82372 3.36843 1.85591 3.38789 1.82325 1.86169 1.83865 1.73483 1.94566 1.69944 1.83855 1.81137 1.63244 1.83392 1.92379 1.95673 1.83886 1.80835 1.96478 1.85942 2.12067 1.92592 1.72785 1.83997 3.00391 2.96013 3.04345 3.01873 3.00823 3.03180 3.17683 3.17038 3.04357 3.01789 3.22228 3.25897 -2.01842 2.42084 -0.01976 -1.86368 0.15401 2.12429 2.06289 -2.25000 1.53530 -0.31985 -0.20765 -2.06279 2.07147 0.11676 -2.27859 2.04988 2.51260 0.24903 -1.71666 2.30295 -0.52985 1.36926 1.90371 -2.48037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001561 0.000545 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.012359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.987 0.9651 1.7795 1.7712 0.9869 1.7571 0.965 0.9651 0.9779 0.9804 0.9842 1.8359 0.9651 1.7825 0.9821 1.7929 0.9648 0.9852 -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 2 2 3 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 105.346 99.4013 111.5209 97.3773 105.3367 103.7844 93.5299 105.0757 110.2661 112.1199 105.3615 103.609 112.54 106.5433 121.5217 110.3852 99.0067 105.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 15 9 7 13 1 1 15 9 7 13 2 4 10 11 14 18 2 4 10 11 14 7 17 13 9 15 17 7 17 13 9 15 4 2 1 6 11 5 4 2 1 6 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.1053 -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 = 0.0 169.5889 174.3665 172.9698 172.349 173.7082 182.0174 181.6565 174.3859 172.9165 184.6477 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 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -115.6595 138.6902 -1.0986 -106.7488 8.7785 121.7125 118.1602 -128.9058 87.9794 -18.3175 -11.8923 -118.1892 118.716 6.7133 -130.4831 117.5142 143.9225 14.2426 -98.3834 131.9366 -30.3246 78.4993 109.1096 -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) -0.0143017810 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:-2.0409,-1.4466,.3477;-1.6738,-.6615,.816;-2.9919,-1.3021,.3361;-.3806,.6797,-1.5765;3.0894,1.0968,-.2065;-.4204,-1.3326,-2.3295;-.9049,.7557,1.4788;-.6675,1.174,.6345;1.516,-.4601,2.0279;1.9218,-.1935,1.1729;-.0617,.3495,1.7721;1.2672,-1.3808,1.9004;2.4887,.369,-.3929;1.6691,.7976,-.7194;.0785,1.4304,-1.1277;.0022,2.1848,-1.7199;-1.1523,-.7423,-2.1247;-1.5,-1.0649,-1.2615; 0.000000 0.985099 0.000000 0.962012 1.542109 0.000000 3.313647 3.032344 3.795352 0.000000 5.752885 5.179296 6.559846 3.753907 0.000000 3.131568 3.451923 3.703978 2.148942 4.767352 0.000000 2.723923 1.743231 3.145774 3.100876 4.348669 4.370230 0.000000 2.972542 2.101093 3.409288 2.283721 3.850656 3.889713 0.971648 0.000000 4.055521 3.418176 4.887949 4.229375 3.145143 4.847429 2.764094 3.062543 0.000000 4.237190 3.643433 5.106228 3.690878 2.220558 4.364650 2.997422 2.977274 0.983223 0.000000 3.028461 2.129527 3.657276 3.379882 3.795089 4.447573 0.980809 1.529967 1.791620 2.141960 0.000000 3.654932 3.216041 4.537974 4.364575 3.727943 4.554374 3.075752 3.445626 0.962178 1.538610 2.185452 0.000000 4.935742 4.455272 5.775875 3.119292 0.961956 3.886917 3.894751 3.415415 2.737484 1.757724 3.345444 3.132551 0.000000 4.465346 3.957471 5.219988 2.224822 1.539421 3.390594 3.385181 2.726660 3.025379 2.151048 3.066616 3.430780 0.980790 0.000000 3.865928 3.350249 4.363087 0.987775 3.166334 3.054062 2.866341 1.930709 3.949418 3.365630 3.097836 4.299409 2.734130 1.759910 0.000000 4.651452 4.164238 5.034904 1.559597 3.606314 3.594724 3.618963 2.648335 4.830444 4.208291 3.945452 5.236443 3.352736 2.388330 0.962137 0.000000 2.719975 2.987618 3.122981 1.708224 5.005355 0.962375 3.910229 3.394174 4.943964 4.541472 4.191137 4.739471 4.182140 3.508040 2.688718 3.172418 0.000000 1.740057 2.123427 2.198741 2.096676 5.181571 1.542048 3.343349 3.049750 4.503536 4.288848 3.643024 4.213623 4.326644 3.715672 2.955689 3.609336 0.984906 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:-2.0844,-1.3201,-.5247;-1.3761,-1.4046,.1546;-2.8982,-1.5322,-.0575;-.7348,1.5442,.4523;2.971,1.3968,-.1286;-1.5837,1.6063,-1.5208;-.0691,-1.3612,1.3074;-.0528,-.3988,1.4399;1.9643,-1.5522,-.5551;2.0863,-.5789,-.6232;.6809,-1.5153,.6944;1.4493,-1.786,-1.3335;2.1722,1.1767,-.6174;1.4372,1.3745,.0011;.0393,1.4927,1.0638;-.0423,2.24,1.6642;-2.0038,1.3942,-.6813;-2.0859,.4127,-.6835; 1.7536300 1.3101761 0.9789832 -19.12654 -19.12384 -19.12349 -19.12234 -19.12147 -19.11481 -1.02886 -1.01956 -1.01545 -1.00627 -1.00451 -0.99351 -0.54310 -0.53433 -0.53021 -0.52935 -0.52744 -0.52111 -0.43693 -0.41852 -0.40566 -0.40294 -0.39131 -0.37537 -0.32905 -0.32517 -0.32313 -0.32210 -0.32099 -0.31557 0.00893 0.04946 0.05278 0.06917 0.08338 0.10242 0.11555 0.11863 0.12250 0.14735 0.14999 0.15869 0.16185 0.16735 0.17714 0.18937 0.19080 0.20019 0.21167 0.22653 0.23366 0.23884 0.24581 0.25473 0.25729 0.27593 0.27838 0.28307 0.29126 0.29953 0.36399 0.36859 0.37069 0.39686 0.45588 0.47961 0.50536 0.51198 0.52360 0.53570 0.54410 0.55535 0.57766 0.60492 0.62144 0.62501 0.64492 0.66665 0.92589 0.93679 0.95030 0.95810 0.97852 0.98401 0.99251 1.00875 1.00995 1.02723 1.05528 1.06991 1.07605 1.09458 1.09808 1.10194 1.11151 1.12783 1.17936 1.20740 1.26525 1.27720 1.29359 1.29778 1.31160 1.31996 1.36176 1.37837 1.38580 1.39773 1.40706 1.42160 1.43161 1.47076 1.49163 1.55056 1.56452 1.58895 1.60331 1.62071 1.62405 1.68936 1.70005 1.73428 1.76256 1.76994 1.79483 1.83893 2.01389 2.02799 2.03248 2.03981 2.06544 2.21940 2.29366 2.30988 2.32648 2.37553 2.38248 2.45436 2.54969 2.62819 2.62942 2.63343 2.64409 2.70711 2.71987 2.75887 2.76887 2.78663 2.79316 2.83877 3.06655 3.07866 3.08804 3.09228 3.09876 3.11635 3.13093 3.14263 3.14879 3.15920 3.18271 3.20057 3.28646 3.30450 3.32208 3.33215 3.34919 3.38774 3.66259 3.69622 3.70917 3.72633 3.74712 3.75622 3.89021 3.90511 3.91928 3.93216 3.94115 3.95593 4.99929 5.00283 5.00987 5.01769 5.03402 5.05482 5.36861 5.38688 5.41219 5.42487 5.43544 5.49048 5.66054 5.66470 5.66953 5.67362 5.69021 5.72495 49.87723 49.88629 49.90294 49.91785 49.93572 49.96930 1-A. -0.4560 4.0486 0.1508 4.0769 -40.9127 -42.3389 -40.4299 8.7907 0.5397 7.7075 0.3145 -1.1117 0.7972 8.7907 0.5397 7.7075 -0.1976 25.6232 -8.7480 -2.3998 2.2617 18.1928 -2.7147 16.9629 5.1470 12.2552 -650.3278 -502.0950 -210.8069 151.1031 2.0956 28.5114 46.0118 5.1825 32.4894 -233.7821 -170.1676 -107.3954 0.9511 -0.8290 -23.3780 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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; 0.000000 0.986984 0.000000 0.965070 1.552307 0.000000 3.354176 3.070663 3.968728 0.000000 5.841144 5.269955 6.708963 3.871799 0.000000 3.205716 3.583734 3.804949 2.280360 5.216467 0.000000 2.751788 1.771193 3.198088 3.095229 4.404688 4.551834 0.000000 2.993323 2.130291 3.526341 2.247401 3.848146 4.022089 0.977871 0.000000 4.415866 3.699672 5.165106 4.560880 3.262709 5.682942 2.807246 3.091755 0.000000 4.475858 3.815467 5.312205 3.996241 2.324671 5.152064 2.977646 2.945886 0.984239 0.000000 3.155233 2.239862 3.750969 3.511108 3.908303 4.864447 0.980438 1.540898 1.835881 2.135811 0.000000 4.298068 3.744777 5.069764 4.942251 3.804033 5.687980 3.285016 3.658291 0.965068 1.547316 2.351428 0.000000 4.937068 4.422311 5.829936 3.256942 0.965015 4.433450 3.766226 3.251205 2.760707 1.782526 3.274582 3.188349 0.000000 4.477713 3.941181 5.313721 2.354735 1.548507 3.856618 3.273418 2.572259 3.098628 2.228388 3.027918 3.615641 0.982089 0.000000 3.867572 3.349238 4.497134 0.986872 3.233503 3.213208 2.817940 1.857380 4.109312 3.514530 3.142704 4.655916 2.767281 1.792872 0.000000 4.654452 4.144150 5.182135 1.564294 3.659832 3.745912 3.507316 2.533182 4.905821 4.299286 3.916452 5.528380 3.408753 2.440081 0.964815 0.000000 2.756587 3.026164 3.247380 1.757074 5.250963 0.965084 3.936308 3.394236 5.503069 5.052077 4.410547 5.613768 4.482757 3.764421 2.733274 3.224245 0.000000 1.779488 2.171291 2.314716 2.144727 5.374993 1.551686 3.390752 3.073837 5.033209 4.736688 3.862467 5.059825 4.522061 3.884800 2.988734 3.647650 0.985170 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:-1.8766,-1.6551,-.5594;-1.1394,-1.602,.0946;-2.5558,-2.194,-.1355;-1.0893,1.4489,.4385;2.653,2.0279,-.3678;-2.417,1.3869,-1.4145;.1882,-1.2609,1.2163;.0592,-.2933,1.2731;2.5142,-1.2318,-.3552;2.3809,-.2743,-.5401;1.0071,-1.3567,.6858;2.3731,-1.673,-1.2019;1.9593,1.4495,-.7075;1.2018,1.5629,-.0928;-.2513,1.5103,.956;-.4009,2.17,1.644;-2.4999,1.0299,-.5217;-2.3434,.0613,-.6112; 1.8363861 1.1779678 0.8861802 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= 3.54D-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 -1.79396889e-01 1.59282636e+00 5.93171108e-02 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 0.001031005 -0.002325213 -0.000942605 0.000524179 0.001802876 0.001400075 -0.003632097 -0.000382042 0.000299234 -0.000851519 -0.000498219 -0.000735032 0.002770941 0.002257232 0.000227840 0.002009747 -0.002313228 -0.001636340 -0.001971564 0.000405337 0.001831184 0.001149861 0.001784058 -0.003384166 -0.000017097 0.001489428 0.002780885 0.000861469 0.000398444 -0.001793940 0.001604029 -0.000505835 0.001013530 -0.000337796 -0.003506429 0.000425053 0.001006419 -0.003131859 0.000289470 -0.002479614 0.001763613 -0.000911669 0.000133974 0.000082814 0.002657286 0.000052907 0.002393442 -0.001422892 -0.001064615 0.001248305 -0.001830374 -0.000790228 -0.000962724 0.001732463 0.003632097 0.001683187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877610317110 -458.877613654284 -0.000003337174 -458.877613672984 -0.000000018700 -458.877613687144 -0.000000014161 -458.877613689136 -0.000000001992 -458.877613689168 -0.000000000032 -458.877613689177 -0.000000000008 -458.877613689 7 4.572901131208e+02 -1.661405678266e+03 4.571816336173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT6486.700S Fri Sep 30 02:46:10 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 -0.758649 0.423563 0.320473 0.438534 0.318072 0.309471 -0.756377 0.363029 -0.724898 0.421664 0.398039 0.306716 -0.740542 0.423990 -0.787942 0.344759 -0.726916 0.427013 0.00000 -19.12946 -19.12445 -19.12441 -19.12249 -19.12163 -19.11351 -1.02647 -1.01693 -1.01294 -1.00589 -1.00343 -0.99230 -0.54386 -0.53568 -0.53104 -0.52928 -0.52609 -0.51955 -0.43648 -0.41706 -0.40424 -0.40072 -0.38793 -0.37137 -0.33054 -0.32509 -0.32316 -0.32243 -0.32110 -0.31544 0.00998 0.04542 0.05328 0.07306 0.08051 0.10355 0.11097 0.12106 0.12241 0.14622 0.14956 0.15391 0.16096 0.16403 0.17368 0.18433 0.19300 0.20116 0.21491 0.22274 0.23045 0.23279 0.24622 0.25082 0.25946 0.27020 0.27534 0.28299 0.28532 0.29219 0.34511 0.35017 0.35983 0.36753 0.44947 0.46494 0.49545 0.50334 0.51785 0.52379 0.54088 0.55484 0.57188 0.60203 0.61067 0.61750 0.62966 0.65730 0.92809 0.94079 0.95176 0.96107 0.97742 0.99059 0.99997 1.00855 1.00987 1.03666 1.04564 1.06807 1.07535 1.08206 1.09371 1.09532 1.10203 1.10838 1.19708 1.24380 1.26089 1.27447 1.28353 1.29607 1.30921 1.31579 1.33792 1.34660 1.36701 1.38866 1.39776 1.40428 1.42297 1.45616 1.45980 1.54522 1.55404 1.58937 1.60180 1.60560 1.63141 1.65790 1.68882 1.73893 1.76844 1.77328 1.79119 1.82745 2.01419 2.02014 2.03261 2.03564 2.05521 2.21423 2.27608 2.29267 2.30100 2.34046 2.36014 2.42411 2.53942 2.57033 2.58285 2.58872 2.59571 2.68889 2.70467 2.72566 2.73603 2.74509 2.78898 2.80932 3.06604 3.07296 3.08493 3.09151 3.09877 3.11406 3.12529 3.13203 3.14913 3.15346 3.17669 3.20432 3.28760 3.30508 3.31130 3.32170 3.34085 3.37330 3.67087 3.68368 3.70457 3.72122 3.73076 3.74228 3.88629 3.90053 3.90386 3.91528 3.93279 3.93559 4.98774 4.99343 5.00014 5.00696 5.02409 5.03341 5.34825 5.37099 5.39990 5.41515 5.42467 5.47826 5.64403 5.64812 5.65132 5.66538 5.68157 5.73457 49.86467 49.87771 49.89133 49.90494 49.91571 49.95183 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 -0.744553 0.411955 0.321503 0.435277 0.321402 0.316812 -0.789525 0.384662 -0.727040 0.412739 0.411542 0.310494 -0.731888 0.413047 -0.777091 0.344766 -0.731588 0.417486 -0.00000 -3.37700752e-01 1.53397872e+00 -2.42968211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8583 3.8990 -0.6176 4.0398 -42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978 -3.6121 5.1037 -1.4916 7.9103 -1.5166 7.1978 -2.0098 19.7380 -5.5500 -2.8853 4.7983 -7.1478 -5.6328 15.9920 4.9172 19.0962 -926.3348 -444.3945 -186.8974 152.8594 -6.3997 40.4330 36.4963 1.5900 31.8246 -170.1095 -156.7141 -106.0751 -0.0023 -15.0990 -36.0797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776137 1.762E-9 1.178E-5 1.9984854,3.5707554,-5.5692408,3.5400309,-2.8207189,-5.6167197 C01 [X(H12O6)] 0.4973269 0.2782104 -1.483722 0.000011581 -0.000000074 0.000033989 -0.000008543 -0.000002675 0.000000942 0.000003386 0.000000304 -0.000008996 -0.000011584 -0.000002194 -0.000004958 -0.000000954 0.000003357 -0.000003200 -0.000000346 0.000008861 0.000001727 0.000016739 -0.000022686 0.000002884 -0.000003778 -0.000005530 0.000009532 0.000048425 0.000000019 0.000008239 0.000000062 -0.000001880 -0.000006191 -0.000007336 0.000007611 -0.000001760 -0.000008404 -0.000002944 -0.000013038 -0.000008057 -0.000005289 -0.000010616 0.000001906 0.000015012 -0.000010766 -0.000010308 -0.000009374 0.000012723 0.000006160 0.000004117 0.000001042 -0.000022197 0.000006619 0.000007347 -0.000006751 0.000006746 -0.000018899 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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-solo CONF8 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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; Optimization 6Agua-solo CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 10 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.987 0.9651 1.7795 1.7712 0.9869 1.7571 0.965 0.9651 0.9779 0.9804 0.9842 1.8359 0.9651 1.7825 0.9821 1.7929 0.9648 0.9852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 11 5 5 10 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 10 14 14 14 16 16 6 18 18 105.346 99.4013 111.5209 97.3773 105.3367 103.7844 93.5299 105.0757 110.2661 112.1199 105.3615 103.609 112.54 106.5433 121.5217 110.3852 99.0067 105.4255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 9 7 13 1 1 15 9 7 13 1 2 4 10 11 14 18 2 4 10 11 14 18 7 17 13 9 15 17 7 17 13 9 15 17 4 2 1 6 11 5 4 2 1 6 11 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.1053 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 169.5889 174.3665 172.9698 172.349 173.7082 182.0174 181.6565 174.3859 172.9165 184.6477 186.729 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 18 18 2 2 3 3 2 2 8 8 11 11 12 12 5 5 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 4 6 4 6 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -115.6595 138.6902 -1.0986 -106.7488 8.7785 121.7125 118.1602 -128.9058 87.9794 -18.3175 -11.8923 -118.1892 118.716 6.7133 -130.4831 117.5142 143.9225 14.2426 -98.3834 131.9366 -30.3246 78.4993 109.1096 -142.0665 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. 0.00053 0.00072 0.00109 0.00205 0.00245 0.00327 0.00379 0.00550 0.00662 0.00704 0.00809 0.00939 0.01051 0.01163 0.01199 0.01260 0.01298 0.01471 0.01585 0.01628 0.01747 0.01792 0.01928 0.02014 0.02049 0.02146 0.02322 0.03096 0.04892 0.06062 0.06291 0.06386 0.07215 0.08097 0.08769 0.19433 0.42817 0.44495 0.44824 0.45401 0.45813 0.46926 0.47753 0.52674 0.52682 0.52722 0.52731 0.52855 Angle between quadratic step and forces= 44.83 degrees. 1 2 3 0.00249334 0.00000312 0.00000000 0.00000210 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86513 1.82372 3.36275 3.34707 1.86492 3.32039 1.82361 1.82374 1.84791 1.85276 1.85994 3.46931 1.82371 3.36849 1.85588 3.38804 1.82324 1.86170 1.83864 1.73488 1.94641 1.69955 1.83847 1.81138 1.63241 1.83392 1.92451 1.95686 1.83890 1.80832 1.96419 1.85953 2.12095 1.92659 1.72799 1.84002 3.00380 2.95989 3.04327 3.01889 3.00806 3.03178 3.17680 3.17050 3.04361 3.01796 3.22271 3.25904 -2.01864 2.42060 -0.01917 -1.86312 0.15321 2.12428 2.06229 -2.24983 1.53553 -0.31970 -0.20756 -2.06279 2.07198 0.11717 -2.27736 2.05101 2.51192 0.24858 -1.71712 2.30273 -0.52926 1.37007 1.90432 -2.47953 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00103 0.00008 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00001 0.00196 0.00001 -0.00005 0.00005 -0.00050 0.00000 -0.00004 0.00002 0.00047 -0.00296 -0.00040 0.00233 0.00009 -0.00147 -0.00011 -0.00364 -0.00098 0.00001 0.00060 0.00217 0.00004 -0.00292 -0.00141 -0.00082 -0.00008 -0.00016 -0.00032 0.00063 -0.00053 0.00007 0.00031 -0.00003 -0.00020 0.00044 0.00032 -0.00047 0.00027 0.00157 0.00124 -0.00150 -0.00184 0.00175 -0.00004 0.00119 -0.00060 -0.00164 -0.00046 -0.00160 -0.00042 0.00096 0.00091 -0.00325 -0.00330 -0.00092 -0.00060 -0.00180 -0.00148 -0.00152 -0.00232 -0.00332 -0.00413 -0.00004 -0.00000 0.00103 0.00008 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00001 0.00196 0.00001 -0.00005 0.00005 -0.00050 0.00000 -0.00004 0.00002 0.00047 -0.00296 -0.00040 0.00233 0.00009 -0.00148 -0.00011 -0.00365 -0.00098 0.00001 0.00060 0.00217 0.00004 -0.00292 -0.00141 -0.00082 -0.00008 -0.00016 -0.00032 0.00063 -0.00053 0.00007 0.00031 -0.00003 -0.00020 0.00044 0.00032 -0.00047 0.00027 0.00157 0.00124 -0.00150 -0.00184 0.00175 -0.00004 0.00119 -0.00060 -0.00164 -0.00047 -0.00160 -0.00042 0.00096 0.00091 -0.00325 -0.00330 -0.00092 -0.00060 -0.00180 -0.00147 -0.00152 -0.00232 -0.00332 -0.00413 1.86509 1.82371 3.36377 3.34715 1.86494 3.32040 1.82362 1.82376 1.84788 1.85267 1.85995 3.47127 1.82372 3.36843 1.85593 3.38754 1.82324 1.86166 1.83865 1.73535 1.94345 1.69916 1.84080 1.81147 1.63093 1.83380 1.92086 1.95588 1.83892 1.80892 1.96636 1.85957 2.11803 1.92517 1.72717 1.83994 3.00365 2.95956 3.04390 3.01836 3.00813 3.03209 3.17677 3.17031 3.04405 3.01828 3.22224 3.25931 -2.01707 2.42184 -0.02067 -1.86496 0.15496 2.12424 2.06348 -2.25043 1.53389 -0.32017 -0.20916 -2.06321 2.07294 0.11807 -2.28061 2.04771 2.51100 0.24798 -1.71892 2.30125 -0.53078 1.36775 1.90100 -2.48365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.006802 0.002494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.696585e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0620011710 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) -0.0136335526 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986984 0.000000 0.965070 1.552307 0.000000 3.354176 3.070663 3.968728 0.000000 5.841144 5.269955 6.708963 3.871799 0.000000 3.205716 3.583734 3.804949 2.280360 5.216467 0.000000 2.751788 1.771193 3.198088 3.095229 4.404688 4.551834 0.000000 2.993323 2.130291 3.526341 2.247401 3.848146 4.022089 0.977871 0.000000 4.415866 3.699672 5.165106 4.560880 3.262709 5.682942 2.807246 3.091755 0.000000 4.475858 3.815467 5.312205 3.996241 2.324671 5.152064 2.977646 2.945886 0.984239 0.000000 3.155233 2.239862 3.750969 3.511108 3.908303 4.864447 0.980438 1.540898 1.835881 2.135811 0.000000 4.298068 3.744777 5.069764 4.942251 3.804033 5.687980 3.285016 3.658291 0.965068 1.547316 2.351428 0.000000 4.937068 4.422311 5.829936 3.256942 0.965015 4.433450 3.766226 3.251205 2.760707 1.782526 3.274582 3.188349 0.000000 4.477713 3.941181 5.313721 2.354735 1.548507 3.856618 3.273418 2.572259 3.098628 2.228388 3.027918 3.615641 0.982089 0.000000 3.867572 3.349238 4.497134 0.986872 3.233503 3.213208 2.817940 1.857380 4.109312 3.514530 3.142704 4.655916 2.767281 1.792872 0.000000 4.654452 4.144150 5.182135 1.564294 3.659832 3.745912 3.507316 2.533182 4.905821 4.299286 3.916452 5.528380 3.408753 2.440081 0.964815 0.000000 2.756587 3.026164 3.247380 1.757074 5.250963 0.965084 3.936308 3.394236 5.503069 5.052077 4.410547 5.613768 4.482757 3.764421 2.733274 3.224245 0.000000 1.779488 2.171291 2.314716 2.144727 5.374993 1.551686 3.390752 3.073837 5.033209 4.736688 3.862467 5.059825 4.522061 3.884800 2.988734 3.647650 0.985170 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:-1.8766,-1.6551,-.5594;-1.1394,-1.602,.0946;-2.5558,-2.194,-.1355;-1.0893,1.4489,.4385;2.653,2.0279,-.3678;-2.417,1.3869,-1.4145;.1882,-1.2609,1.2163;.0592,-.2933,1.2731;2.5142,-1.2318,-.3552;2.3809,-.2743,-.5401;1.0071,-1.3567,.6858;2.3731,-1.673,-1.2019;1.9593,1.4495,-.7075;1.2018,1.5629,-.0928;-.2513,1.5103,.956;-.4009,2.17,1.644;-2.4999,1.0299,-.5217;-2.3434,.0613,-.6112; 1.8363861 1.1779678 0.8861802 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= 3.54D-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 -458.877613689178 -458.877613689 1 4.572901157161e+02 -1.661405679073e+03 4.571816318293e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 2.52D+01 1.34D+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= 1.18D+00 2.00D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.03D-02 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 5.90D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.57D-08 2.13D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.48D-11 9.56D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.80D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.436 -0.273 65.922 0.371 0.881 60.956 60.123 0.109 61.292 0.149 1.349 57.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1583.500S Fri Sep 30 02:49:58 2022 -19.12946 -19.12445 -19.12441 -19.12249 -19.12163 -19.11351 -1.02647 -1.01693 -1.01294 -1.00589 -1.00343 -0.99230 -0.54386 -0.53568 -0.53104 -0.52928 -0.52609 -0.51955 -0.43648 -0.41706 -0.40424 -0.40072 -0.38793 -0.37137 -0.33054 -0.32509 -0.32316 -0.32243 -0.32110 -0.31544 0.00998 0.04542 0.05328 0.07306 0.08051 0.10355 0.11097 0.12106 0.12241 0.14622 0.14956 0.15391 0.16096 0.16403 0.17368 0.18433 0.19300 0.20116 0.21491 0.22274 0.23045 0.23279 0.24622 0.25082 0.25946 0.27020 0.27534 0.28299 0.28532 0.29219 0.34511 0.35017 0.35983 0.36753 0.44947 0.46494 0.49545 0.50334 0.51785 0.52379 0.54088 0.55484 0.57188 0.60203 0.61067 0.61750 0.62966 0.65730 0.92809 0.94079 0.95176 0.96107 0.97742 0.99059 0.99997 1.00855 1.00987 1.03666 1.04564 1.06807 1.07535 1.08206 1.09371 1.09532 1.10203 1.10838 1.19708 1.24380 1.26089 1.27447 1.28353 1.29607 1.30921 1.31579 1.33792 1.34660 1.36701 1.38866 1.39776 1.40428 1.42297 1.45616 1.45980 1.54522 1.55404 1.58937 1.60180 1.60560 1.63141 1.65790 1.68882 1.73893 1.76844 1.77328 1.79119 1.82745 2.01419 2.02014 2.03261 2.03564 2.05521 2.21423 2.27608 2.29267 2.30100 2.34046 2.36014 2.42411 2.53942 2.57033 2.58285 2.58872 2.59571 2.68889 2.70467 2.72566 2.73603 2.74509 2.78898 2.80932 3.06604 3.07296 3.08493 3.09151 3.09877 3.11406 3.12529 3.13203 3.14913 3.15346 3.17669 3.20432 3.28760 3.30508 3.31130 3.32170 3.34085 3.37330 3.67087 3.68368 3.70457 3.72122 3.73076 3.74228 3.88629 3.90053 3.90386 3.91528 3.93279 3.93559 4.98774 4.99343 5.00014 5.00696 5.02409 5.03341 5.34825 5.37099 5.39990 5.41515 5.42467 5.47826 5.64403 5.64812 5.65132 5.66538 5.68157 5.73457 49.86467 49.87771 49.89133 49.90494 49.91571 49.95183 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 -0.744553 0.411955 0.321503 0.435277 0.321402 0.316812 -0.789525 0.384662 -0.727040 0.412740 0.411542 0.310494 -0.731888 0.413047 -0.777091 0.344766 -0.731588 0.417486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.011094 0.006679 -0.003807 0.002561 0.002952 0.002709 -0.00000 -3.37700934e-01 1.53397880e+00 -2.42968547e-01 6.54362184e+01 -2.73433494e-01 6.59223144e+01 3.70639884e-01 8.81339338e-01 6.09559216e+01 -13.5736 -0.0015 -0.0008 0.0006 3.5409 17.3952 31.6358 34.6091 53.2884 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 30.3280 33.7715 52.9605 69.6386 90.5048 173.7287 186.6001 194.0461 213.3137 213.8009 224.5488 230.0084 237.6553 246.1020 255.1996 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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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; 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 CONF8 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 30 288.0620011710 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) -0.0136335526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986984 0.000000 0.965070 1.552307 0.000000 3.354176 3.070663 3.968728 0.000000 5.841144 5.269955 6.708963 3.871799 0.000000 3.205716 3.583734 3.804949 2.280360 5.216467 0.000000 2.751788 1.771193 3.198088 3.095229 4.404688 4.551834 0.000000 2.993323 2.130291 3.526341 2.247401 3.848146 4.022089 0.977871 0.000000 4.415866 3.699672 5.165106 4.560880 3.262709 5.682942 2.807246 3.091755 0.000000 4.475858 3.815467 5.312205 3.996241 2.324671 5.152064 2.977646 2.945886 0.984239 0.000000 3.155233 2.239862 3.750969 3.511108 3.908303 4.864447 0.980438 1.540898 1.835881 2.135811 0.000000 4.298068 3.744777 5.069764 4.942251 3.804033 5.687980 3.285016 3.658291 0.965068 1.547316 2.351428 0.000000 4.937068 4.422311 5.829936 3.256942 0.965015 4.433450 3.766226 3.251205 2.760707 1.782526 3.274582 3.188349 0.000000 4.477713 3.941181 5.313721 2.354735 1.548507 3.856618 3.273418 2.572259 3.098628 2.228388 3.027918 3.615641 0.982089 0.000000 3.867572 3.349238 4.497134 0.986872 3.233503 3.213208 2.817940 1.857380 4.109312 3.514530 3.142704 4.655916 2.767281 1.792872 0.000000 4.654452 4.144150 5.182135 1.564294 3.659832 3.745912 3.507316 2.533182 4.905821 4.299286 3.916452 5.528380 3.408753 2.440081 0.964815 0.000000 2.756587 3.026164 3.247380 1.757074 5.250963 0.965084 3.936308 3.394236 5.503069 5.052077 4.410547 5.613768 4.482757 3.764421 2.733274 3.224245 0.000000 1.779488 2.171291 2.314716 2.144727 5.374993 1.551686 3.390752 3.073837 5.033209 4.736688 3.862467 5.059825 4.522061 3.884800 2.988734 3.647650 0.985170 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:-1.8766,-1.6551,-.5594;-1.1394,-1.602,.0946;-2.5558,-2.194,-.1355;-1.0893,1.4489,.4385;2.653,2.0279,-.3678;-2.417,1.3869,-1.4145;.1882,-1.2609,1.2163;.0592,-.2933,1.2731;2.5142,-1.2318,-.3552;2.3809,-.2743,-.5401;1.0071,-1.3567,.6858;2.3731,-1.673,-1.2019;1.9593,1.4495,-.7075;1.2018,1.5629,-.0928;-.2513,1.5103,.956;-.4009,2.17,1.644;-2.4999,1.0299,-.5217;-2.3434,.0613,-.6112; 1.8363861 1.1779678 0.8861802 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= 3.54D-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 -458.877613689176 -458.877613689 1 4.572901118902e+02 -1.661405677997e+03 4.571816345795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT79S Fri Sep 30 02:50:09 2022 -19.12946 -19.12445 -19.12441 -19.12249 -19.12163 -19.11351 -1.02647 -1.01693 -1.01294 -1.00589 -1.00343 -0.99230 -0.54386 -0.53568 -0.53104 -0.52928 -0.52609 -0.51955 -0.43648 -0.41706 -0.40424 -0.40072 -0.38793 -0.37137 -0.33054 -0.32509 -0.32316 -0.32243 -0.32109 -0.31544 0.00998 0.04542 0.05328 0.07306 0.08051 0.10355 0.11097 0.12106 0.12241 0.14622 0.14956 0.15391 0.16096 0.16403 0.17368 0.18433 0.19300 0.20116 0.21491 0.22274 0.23045 0.23279 0.24622 0.25082 0.25946 0.27020 0.27534 0.28299 0.28532 0.29219 0.34511 0.35017 0.35983 0.36753 0.44947 0.46494 0.49545 0.50334 0.51785 0.52379 0.54088 0.55484 0.57188 0.60203 0.61067 0.61750 0.62966 0.65730 0.92809 0.94079 0.95176 0.96107 0.97742 0.99059 0.99997 1.00855 1.00987 1.03666 1.04564 1.06807 1.07535 1.08206 1.09371 1.09532 1.10203 1.10838 1.19708 1.24380 1.26089 1.27447 1.28353 1.29607 1.30921 1.31579 1.33792 1.34660 1.36701 1.38866 1.39776 1.40428 1.42297 1.45616 1.45980 1.54522 1.55404 1.58937 1.60180 1.60560 1.63141 1.65790 1.68882 1.73893 1.76844 1.77328 1.79119 1.82745 2.01419 2.02014 2.03261 2.03564 2.05521 2.21423 2.27608 2.29267 2.30100 2.34046 2.36014 2.42411 2.53942 2.57033 2.58285 2.58872 2.59571 2.68889 2.70467 2.72566 2.73603 2.74509 2.78898 2.80932 3.06604 3.07296 3.08493 3.09151 3.09877 3.11406 3.12529 3.13203 3.14913 3.15346 3.17669 3.20432 3.28760 3.30508 3.31130 3.32170 3.34085 3.37330 3.67087 3.68368 3.70457 3.72122 3.73076 3.74228 3.88629 3.90053 3.90386 3.91528 3.93279 3.93559 4.98774 4.99343 5.00014 5.00696 5.02409 5.03341 5.34825 5.37099 5.39990 5.41515 5.42467 5.47826 5.64403 5.64812 5.65132 5.66538 5.68157 5.73457 49.86467 49.87771 49.89133 49.90494 49.91571 49.95183 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 -0.744553 0.411955 0.321503 0.435277 0.321402 0.316812 -0.789525 0.384662 -0.727040 0.412739 0.411542 0.310493 -0.731888 0.413047 -0.777091 0.344766 -0.731588 0.417486 -0.00000 -0.8583 3.8990 -0.6176 4.0398 -42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978 -3.6121 5.1037 -1.4916 7.9103 -1.5166 7.1978 -2.0098 19.7380 -5.5500 -2.8853 4.7983 -7.1478 -5.6328 15.9920 4.9172 19.0962 -926.3348 -444.3945 -186.8974 152.8594 -6.3997 40.4330 36.4963 1.5900 31.8246 -170.1095 -156.7141 -106.0751 -0.0023 -15.0990 -36.0797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776137 RMSD=2.384e-09 Dipole=0.4973269,0.2782106,-1.4837218 Quadrupole=1.998485,3.5707551,-5.5692401,3.5400316,-2.8207186,-5.6167193 PG=C01 [X(H12O6)] 0 -2.0667901904 -1.5076809967 0.2241825484 0 -1.6843656784 -0.7421464669 0.7159608072 0 -3.0173646149 -1.4656987407 0.3854433291 0 -0.4132753669 0.7104740406 -1.6721757751 0 3.1942763434 0.9770445476 -0.2918368278 0 -0.8368615993 -1.2667134439 -2.7263807145 0 -0.8657473977 0.6767178995 1.3896162553 0 -0.5613162077 1.0597896873 0.5429704665 0 1.6257439181 -0.2488990408 2.2931269799 0 2.0116932883 -0.0891554675 1.4019189144 0 -0.044184002 0.3320949979 1.7989164657 0 1.6280701806 -1.2080929865 2.3994156698 0 2.4971198433 0.310289588 -0.2660747062 0 1.7022863115 0.7504160945 -0.6389384514 0 0.1056118608 1.3766021502 -1.1613463374 0 0.0223000507 2.2124650213 -1.6359616207 0 -1.3940842742 -0.6084471954 -2.2932803941 0 -1.6642929774 -1.0157751312 -1.4379256802 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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; 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 CONF8 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 30 288.0620011710 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) -0.0136335526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986984 0.000000 0.965070 1.552307 0.000000 3.354176 3.070663 3.968728 0.000000 5.841144 5.269955 6.708963 3.871799 0.000000 3.205716 3.583734 3.804949 2.280360 5.216467 0.000000 2.751788 1.771193 3.198088 3.095229 4.404688 4.551834 0.000000 2.993323 2.130291 3.526341 2.247401 3.848146 4.022089 0.977871 0.000000 4.415866 3.699672 5.165106 4.560880 3.262709 5.682942 2.807246 3.091755 0.000000 4.475858 3.815467 5.312205 3.996241 2.324671 5.152064 2.977646 2.945886 0.984239 0.000000 3.155233 2.239862 3.750969 3.511108 3.908303 4.864447 0.980438 1.540898 1.835881 2.135811 0.000000 4.298068 3.744777 5.069764 4.942251 3.804033 5.687980 3.285016 3.658291 0.965068 1.547316 2.351428 0.000000 4.937068 4.422311 5.829936 3.256942 0.965015 4.433450 3.766226 3.251205 2.760707 1.782526 3.274582 3.188349 0.000000 4.477713 3.941181 5.313721 2.354735 1.548507 3.856618 3.273418 2.572259 3.098628 2.228388 3.027918 3.615641 0.982089 0.000000 3.867572 3.349238 4.497134 0.986872 3.233503 3.213208 2.817940 1.857380 4.109312 3.514530 3.142704 4.655916 2.767281 1.792872 0.000000 4.654452 4.144150 5.182135 1.564294 3.659832 3.745912 3.507316 2.533182 4.905821 4.299286 3.916452 5.528380 3.408753 2.440081 0.964815 0.000000 2.756587 3.026164 3.247380 1.757074 5.250963 0.965084 3.936308 3.394236 5.503069 5.052077 4.410547 5.613768 4.482757 3.764421 2.733274 3.224245 0.000000 1.779488 2.171291 2.314716 2.144727 5.374993 1.551686 3.390752 3.073837 5.033209 4.736688 3.862467 5.059825 4.522061 3.884800 2.988734 3.647650 0.985170 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:-1.8766,-1.6551,-.5594;-1.1394,-1.602,.0946;-2.5558,-2.194,-.1355;-1.0893,1.4489,.4385;2.653,2.0279,-.3678;-2.417,1.3869,-1.4145;.1882,-1.2609,1.2163;.0592,-.2933,1.2731;2.5142,-1.2318,-.3552;2.3809,-.2743,-.5401;1.0071,-1.3567,.6858;2.3731,-1.673,-1.2019;1.9593,1.4495,-.7075;1.2018,1.5629,-.0928;-.2513,1.5103,.956;-.4009,2.17,1.644;-2.4999,1.0299,-.5217;-2.3434,.0613,-.6112; 1.8363861 1.1779678 0.8861802 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= 3.54D-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 -458.877613689176 -458.877613689 1 4.572901118902e+02 -1.661405677997e+03 4.571816345795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.9278 156.39 0.0407 0.000 30 31 0.69207 -458.586271700 2 Singlet-A 8.0314 154.37 0.0100 0.000 28 31 0.53764 29 31 0.40153 3 Singlet-A 8.0896 153.26 0.0573 0.000 27 31 -0.11712 28 31 -0.40126 29 31 0.52761 29 32 -0.11216 4 Singlet-A 8.1191 152.71 0.0631 0.000 26 31 0.26329 27 31 0.60682 27 32 0.14164 27 33 -0.12127 29 31 0.10719 5 Singlet-A 8.1525 152.08 0.1722 0.000 26 31 0.61323 26 32 0.14279 27 31 -0.26714 28 32 0.10868 6 Singlet-A 8.2722 149.88 0.1419 0.000 25 31 0.67725 25 33 0.11491 7 Singlet-A 8.9887 137.93 0.0157 0.000 29 31 -0.16344 29 32 -0.21443 29 33 -0.16714 30 32 0.57754 30 33 0.15840 8 Singlet-A 9.0763 136.60 0.0278 0.000 24 31 0.11608 27 31 -0.15244 27 32 0.25533 27 33 -0.24792 27 35 -0.10230 29 32 0.41959 29 35 -0.10264 30 32 0.25555 30 33 -0.20252 9 Singlet-A 9.1184 135.97 0.0347 0.000 27 31 0.13007 27 32 -0.34537 27 33 0.15404 27 35 0.13552 28 32 0.40188 28 33 -0.11137 29 32 0.18065 29 33 0.14581 30 32 0.18495 10 Singlet-A 9.1394 135.66 0.0033 0.000 27 32 0.34525 27 33 -0.10352 28 31 0.12278 28 32 0.46330 28 35 0.12804 29 32 -0.13331 29 33 -0.12926 30 32 -0.17918 11 Singlet-A 9.1836 135.01 0.0191 0.000 29 32 0.22981 29 33 0.19780 30 33 0.60789 12 Singlet-A 9.1993 134.78 0.0174 0.000 24 31 0.16492 26 31 -0.17250 26 32 0.57721 26 34 -0.17424 30 33 0.14202 13 Singlet-A 9.3112 133.16 0.0175 0.000 24 31 -0.18418 25 32 -0.27487 25 33 -0.12376 25 35 -0.10403 28 32 0.17023 28 33 0.50233 29 33 0.13548 14 Singlet-A 9.3633 132.42 0.0042 0.000 24 31 -0.24109 25 33 0.11347 26 32 0.14038 27 32 0.19841 28 33 -0.16443 29 32 -0.20183 29 33 0.48701 15 Singlet-A 9.3969 131.94 0.0235 0.000 24 31 0.34456 25 32 0.19485 25 33 -0.24280 26 32 -0.11223 27 33 -0.24882 28 33 0.12293 29 32 -0.26816 29 33 0.24457 16 Singlet-A 9.4402 131.34 0.0205 0.000 25 32 0.56178 26 33 0.10832 27 33 0.16037 28 33 0.30257 17 Singlet-A 9.4501 131.20 0.0110 0.000 24 31 0.23203 25 33 -0.24808 26 33 -0.19275 27 32 0.27417 27 33 0.45163 18 Singlet-A 9.4839 130.73 0.0170 0.000 25 33 -0.24955 26 33 0.60090 28 32 -0.10788 28 35 0.12080 19 Singlet-A 9.5168 130.28 0.0205 0.000 24 31 0.37775 25 32 -0.11402 25 33 0.40164 25 34 0.13292 26 32 -0.13893 26 33 0.15603 27 32 0.10146 27 33 0.12268 28 33 0.15754 30 34 -0.12559 20 Singlet-A 9.7319 127.40 0.0189 0.000 24 31 0.11156 30 34 0.64936 30 36 0.11712 PT1429.700S Fri Sep 30 02:53:34 2022 -19.12946 -19.12445 -19.12441 -19.12249 -19.12163 -19.11351 -1.02647 -1.01693 -1.01294 -1.00589 -1.00343 -0.99230 -0.54386 -0.53568 -0.53104 -0.52928 -0.52609 -0.51955 -0.43648 -0.41706 -0.40424 -0.40072 -0.38793 -0.37137 -0.33054 -0.32509 -0.32316 -0.32243 -0.32109 -0.31544 0.00998 0.04542 0.05328 0.07306 0.08051 0.10355 0.11097 0.12106 0.12241 0.14622 0.14956 0.15391 0.16096 0.16403 0.17368 0.18433 0.19300 0.20116 0.21491 0.22274 0.23045 0.23279 0.24622 0.25082 0.25946 0.27020 0.27534 0.28299 0.28532 0.29219 0.34511 0.35017 0.35983 0.36753 0.44947 0.46494 0.49545 0.50334 0.51785 0.52379 0.54088 0.55484 0.57188 0.60203 0.61067 0.61750 0.62966 0.65730 0.92809 0.94079 0.95176 0.96107 0.97742 0.99059 0.99997 1.00855 1.00987 1.03666 1.04564 1.06807 1.07535 1.08206 1.09371 1.09532 1.10203 1.10838 1.19708 1.24380 1.26089 1.27447 1.28353 1.29607 1.30921 1.31579 1.33792 1.34660 1.36701 1.38866 1.39776 1.40428 1.42297 1.45616 1.45980 1.54522 1.55404 1.58937 1.60180 1.60560 1.63141 1.65790 1.68882 1.73893 1.76844 1.77328 1.79119 1.82745 2.01419 2.02014 2.03261 2.03564 2.05521 2.21423 2.27608 2.29267 2.30100 2.34046 2.36014 2.42411 2.53942 2.57033 2.58285 2.58872 2.59571 2.68889 2.70467 2.72566 2.73603 2.74509 2.78898 2.80932 3.06604 3.07296 3.08493 3.09151 3.09877 3.11406 3.12529 3.13203 3.14913 3.15346 3.17669 3.20432 3.28760 3.30508 3.31130 3.32170 3.34085 3.37330 3.67087 3.68368 3.70457 3.72122 3.73076 3.74228 3.88629 3.90053 3.90386 3.91528 3.93279 3.93559 4.98774 4.99343 5.00014 5.00696 5.02409 5.03341 5.34825 5.37099 5.39990 5.41515 5.42467 5.47826 5.64403 5.64812 5.65132 5.66538 5.68157 5.73457 49.86467 49.87771 49.89133 49.90494 49.91571 49.95183 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 -0.744553 0.411955 0.321503 0.435277 0.321402 0.316812 -0.789525 0.384662 -0.727040 0.412739 0.411542 0.310493 -0.731888 0.413047 -0.777091 0.344766 -0.731588 0.417486 -0.00000 -0.8583 3.8990 -0.6176 4.0398 -42.4157 -33.6999 -40.2952 7.9103 -1.5166 7.1978 -3.6121 5.1037 -1.4916 7.9103 -1.5166 7.1978 -2.0098 19.7380 -5.5500 -2.8853 4.7983 -7.1478 -5.6328 15.9920 4.9172 19.0962 -926.3348 -444.3945 -186.8974 152.8594 -6.3997 40.4330 36.4963 1.5900 31.8246 -170.1095 -156.7141 -106.0751 -0.0023 -15.0990 -36.0797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776137 RMSD=2.384e-09 PG=C01 [X(H12O6)] 0 -2.0667901904 -1.5076809967 0.2241825484 0 -1.6843656784 -0.7421464669 0.7159608072 0 -3.0173646149 -1.4656987407 0.3854433291 0 -0.4132753669 0.7104740406 -1.6721757751 0 3.1942763434 0.9770445476 -0.2918368278 0 -0.8368615993 -1.2667134439 -2.7263807145 0 -0.8657473977 0.6767178995 1.3896162553 0 -0.5613162077 1.0597896873 0.5429704665 0 1.6257439181 -0.2488990408 2.2931269799 0 2.0116932883 -0.0891554675 1.4019189144 0 -0.044184002 0.3320949979 1.7989164657 0 1.6280701806 -1.2080929865 2.3994156698 0 2.4971198433 0.310289588 -0.2660747062 0 1.7022863115 0.7504160945 -0.6389384514 0 0.1056118608 1.3766021502 -1.1613463374 0 0.0223000507 2.2124650213 -1.6359616207 0 -1.3940842742 -0.6084471954 -2.2932803941 0 -1.6642929774 -1.0157751312 -1.4379256802 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:-2.0668,-1.5077,.2242;-1.6844,-.7421,.716;-3.0174,-1.4657,.3854;-.4133,.7105,-1.6722;3.1943,.977,-.2918;-.8369,-1.2667,-2.7264;-.8657,.6767,1.3896;-.5613,1.0598,.543;1.6257,-.2489,2.2931;2.0117,-.0892,1.4019;-.0442,.3321,1.7989;1.6281,-1.2081,2.3994;2.4971,.3103,-.2661;1.7023,.7504,-.6389;.1056,1.3766,-1.1613;.0223,2.2125,-1.636;-1.3941,-.6084,-2.2933;-1.6643,-1.0158,-1.4379; 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 CONF8 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 30 288.0620011710 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) -0.0136335526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986984 0.000000 0.965070 1.552307 0.000000 3.354176 3.070663 3.968728 0.000000 5.841144 5.269955 6.708963 3.871799 0.000000 3.205716 3.583734 3.804949 2.280360 5.216467 0.000000 2.751788 1.771193 3.198088 3.095229 4.404688 4.551834 0.000000 2.993323 2.130291 3.526341 2.247401 3.848146 4.022089 0.977871 0.000000 4.415866 3.699672 5.165106 4.560880 3.262709 5.682942 2.807246 3.091755 0.000000 4.475858 3.815467 5.312205 3.996241 2.324671 5.152064 2.977646 2.945886 0.984239 0.000000 3.155233 2.239862 3.750969 3.511108 3.908303 4.864447 0.980438 1.540898 1.835881 2.135811 0.000000 4.298068 3.744777 5.069764 4.942251 3.804033 5.687980 3.285016 3.658291 0.965068 1.547316 2.351428 0.000000 4.937068 4.422311 5.829936 3.256942 0.965015 4.433450 3.766226 3.251205 2.760707 1.782526 3.274582 3.188349 0.000000 4.477713 3.941181 5.313721 2.354735 1.548507 3.856618 3.273418 2.572259 3.098628 2.228388 3.027918 3.615641 0.982089 0.000000 3.867572 3.349238 4.497134 0.986872 3.233503 3.213208 2.817940 1.857380 4.109312 3.514530 3.142704 4.655916 2.767281 1.792872 0.000000 4.654452 4.144150 5.182135 1.564294 3.659832 3.745912 3.507316 2.533182 4.905821 4.299286 3.916452 5.528380 3.408753 2.440081 0.964815 0.000000 2.756587 3.026164 3.247380 1.757074 5.250963 0.965084 3.936308 3.394236 5.503069 5.052077 4.410547 5.613768 4.482757 3.764421 2.733274 3.224245 0.000000 1.779488 2.171291 2.314716 2.144727 5.374993 1.551686 3.390752 3.073837 5.033209 4.736688 3.862467 5.059825 4.522061 3.884800 2.988734 3.647650 0.985170 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:-1.8766,-1.6551,-.5594;-1.1394,-1.602,.0946;-2.5558,-2.194,-.1355;-1.0893,1.4489,.4385;2.653,2.0279,-.3678;-2.417,1.3869,-1.4145;.1882,-1.2609,1.2163;.0592,-.2933,1.2731;2.5142,-1.2318,-.3552;2.3809,-.2743,-.5401;1.0071,-1.3567,.6858;2.3731,-1.673,-1.2019;1.9593,1.4495,-.7075;1.2018,1.5629,-.0928;-.2513,1.5103,.956;-.4009,2.17,1.644;-2.4999,1.0299,-.5217;-2.3434,.0613,-.6112; 1.8363861 1.1779678 0.8861802 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= 2.47D-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 -458.882295584939 -458.893968411783 -0.011672826844 -458.894022727552 -0.000054315769 -458.894033183080 -0.000010455528 -458.894039175077 -0.000005991997 -458.894039217274 -0.000000042197 -458.894039223483 -0.000000006210 -458.894039223761 -0.000000000278 -458.894039224 8 4.572500047716e+02 -1.661507790905e+03 4.573074290714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT482.700S Fri Sep 30 02:54:49 2022 -19.12918 -19.12429 -19.12417 -19.12223 -19.12142 -19.11341 -1.02553 -1.01587 -1.01191 -1.00486 -1.00230 -0.99119 -0.54282 -0.53457 -0.52986 -0.52813 -0.52490 -0.51848 -0.43654 -0.41725 -0.40433 -0.40093 -0.38824 -0.37167 -0.33085 -0.32532 -0.32339 -0.32271 -0.32133 -0.31572 0.00876 0.04413 0.05147 0.07106 0.07857 0.10177 0.10964 0.12049 0.12133 0.14457 0.14828 0.15314 0.15955 0.16205 0.17208 0.18282 0.19119 0.19951 0.21347 0.21892 0.22741 0.22983 0.24336 0.24762 0.25520 0.26747 0.27258 0.27889 0.28225 0.28994 0.33261 0.33987 0.34975 0.35360 0.41432 0.44682 0.47252 0.47835 0.49148 0.50106 0.50566 0.51368 0.52619 0.54214 0.54411 0.55686 0.56148 0.57552 0.59839 0.64558 0.65211 0.68002 0.68812 0.70410 0.71377 0.72898 0.74133 0.74631 0.75109 0.77676 0.78633 0.79525 0.82645 0.83074 0.83712 0.84569 0.85318 0.86603 0.88731 0.89557 0.90659 0.92104 0.92633 0.93924 0.94449 0.97326 0.98458 0.99034 1.01286 1.03008 1.03188 1.04115 1.05230 1.05554 1.05777 1.07346 1.08306 1.08574 1.10836 1.11100 1.11821 1.13238 1.15322 1.16384 1.17766 1.19087 1.20422 1.23696 1.24111 1.26220 1.27530 1.28735 1.30770 1.31326 1.33375 1.35683 1.37506 1.38911 1.41748 1.45926 1.46703 1.49085 1.50919 1.53722 1.55167 1.56324 1.56784 1.58910 1.59446 1.61722 1.62902 1.64943 1.65839 1.72240 1.74836 1.78090 1.80506 1.87806 1.89425 1.95613 2.05612 2.09311 2.16043 2.18546 2.21629 2.22528 2.32706 2.34431 2.69738 2.70908 2.71975 2.72827 2.72978 2.74605 2.76617 2.79608 2.81696 2.84547 2.87352 2.96051 3.04811 3.07984 3.12522 3.14056 3.15631 3.17408 3.20580 3.23400 3.24913 3.27727 3.28598 3.29596 3.30245 3.32663 3.34695 3.37154 3.41086 3.41450 3.43903 3.45208 3.46003 3.46539 3.47962 3.49271 3.51024 3.52522 3.53213 3.55918 3.59100 3.62307 3.76576 3.76973 3.77276 3.79577 3.85343 3.94968 4.00157 4.01789 4.02692 4.04426 4.04636 4.11770 4.13971 4.19156 4.20285 4.21808 4.22367 4.23581 4.29049 4.29469 4.32014 4.34720 4.34859 4.37843 4.62176 4.63463 4.63917 4.64914 4.65419 4.76452 4.82575 4.84611 4.84906 4.85596 4.88264 4.89065 5.01594 5.03064 5.04727 5.05157 5.06124 5.12589 5.14594 5.15102 5.15834 5.18876 5.21345 5.24738 5.26761 5.27339 5.28790 5.29933 5.31600 5.32947 5.35276 5.35775 5.36292 5.37809 5.38762 5.39401 5.40770 5.43918 5.44591 5.45892 5.47727 5.54515 5.57212 5.58475 5.58603 5.59208 5.59978 5.60600 5.62063 5.65878 5.69385 5.71236 5.71838 5.75459 5.77545 5.78344 5.81478 5.84988 5.88002 5.93311 6.92186 6.93147 6.95372 6.97828 6.98640 6.99315 7.00631 7.01699 7.04815 7.06373 7.07415 7.14559 14.36099 14.36541 14.37171 14.37224 14.37803 14.38625 14.39088 14.39336 14.39535 14.40086 14.41134 14.44009 14.44391 14.45202 14.46500 14.46834 14.47420 14.50446 14.66315 14.67264 14.67353 14.67951 14.68330 14.69402 15.05774 15.05955 15.06420 15.06671 15.07092 15.08630 49.99615 50.00203 50.01113 50.01300 50.03645 50.07088 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 -0.809217 0.502635 0.298379 0.486633 0.299692 0.290286 -0.870621 0.424931 -0.779012 0.494106 0.446294 0.285637 -0.790039 0.479275 -0.768820 0.301176 -0.782985 0.491649 -0.00000 -0.8482 3.7574 -0.5838 3.8960 -41.8477 -33.4309 -39.8598 7.5064 -1.4547 6.9668 -3.4682 4.9486 -1.4803 7.5064 -1.4547 6.9668 -2.0148 18.7723 -5.4172 -2.7620 4.6144 -6.7231 -5.5456 15.4846 5.0316 18.2243 -916.6783 -444.4786 -184.7130 147.2750 -5.9211 38.2724 35.5915 1.4394 30.7756 -167.5227 -156.5731 -104.1269 -0.4220 -14.4943 -34.8839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940392 RMSD=8.370e-09 Dipole=0.4708973,0.2704256,-1.4333813 Quadrupole=1.8587456,3.4221386,-5.2808842,3.402564,-2.6742397,-5.4392925 PG=C01 [X(H12O6)] 0 -2.0667901904 -1.5076809967 0.2241825484 0 -1.6843656784 -0.7421464669 0.7159608072 0 -3.0173646149 -1.4656987407 0.3854433291 0 -0.4132753669 0.7104740406 -1.6721757751 0 3.1942763434 0.9770445476 -0.2918368278 0 -0.8368615993 -1.2667134439 -2.7263807145 0 -0.8657473977 0.6767178995 1.3896162553 0 -0.5613162077 1.0597896873 0.5429704665 0 1.6257439181 -0.2488990408 2.2931269799 0 2.0116932883 -0.0891554675 1.4019189144 0 -0.044184002 0.3320949979 1.7989164657 0 1.6280701806 -1.2080929865 2.3994156698 0 2.4971198433 0.310289588 -0.2660747062 0 1.7022863115 0.7504160945 -0.6389384514 0 0.1056118608 1.3766021502 -1.1613463374 0 0.0223000507 2.2124650213 -1.6359616207 0 -1.3940842742 -0.6084471954 -2.2932803941 0 -1.6642929774 -1.0157751312 -1.4379256802