Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 6Agua-solo CONF9 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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6659,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212904/Gau-3552.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212904/" 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 CONF9 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 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9851 0.9616 1.7376 1.7422 0.9878 1.7091 0.9624 0.9627 0.9812 0.972 1.7931 0.9625 0.9833 1.7581 0.9804 1.7643 0.9622 0.985 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 8 8 10 5 5 12 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 10 12 12 12 14 14 14 16 16 6 18 18 104.8324 98.6433 105.6563 99.3622 97.1376 103.2087 100.932 96.6075 104.5509 105.5683 104.8119 99.8401 104.4131 106.2048 120.2675 103.1605 98.5913 104.7311 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 7 9 13 1 1 15 7 9 13 1 2 4 8 12 14 18 2 4 8 12 14 18 7 17 9 13 15 17 7 17 9 13 15 17 4 2 6 1 8 5 4 2 6 1 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4613 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 172.2197 171.2483 175.4947 172.1269 174.3088 182.0214 184.2985 177.5944 175.7686 183.3678 184.455 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 11 11 8 8 10 10 5 5 12 12 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 18 157.2545 -98.5317 -94.8058 9.408 0.6133 105.5543 108.0464 -147.0125 -12.0629 93.469 -110.3315 -4.7996 104.1212 -3.784 -153.7643 98.3305 161.9668 42.0097 -89.9444 150.0985 -16.9124 89.596 112.6682 -140.8235 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 312 210 293.4120688620 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= 3.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00147 0.00201 0.00405 0.00453 0.00571 0.00749 0.01197 0.01292 0.01372 0.01800 0.01961 0.02147 0.02414 0.02953 0.04161 0.04661 0.04978 0.05470 0.05669 0.06148 0.06255 0.06350 0.06603 0.06897 0.07415 0.07996 0.08414 0.08540 0.09248 0.10922 0.11728 0.12931 0.14118 0.14780 0.27989 0.47855 0.49375 0.49828 0.49970 0.51506 0.53176 0.54624 0.54973 0.55032 0.55105 0.57280 0.59218 -8.87038949e-08 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 1.86514 1.82372 3.36312 3.34686 1.86498 3.32000 1.82364 1.82375 1.85272 1.84781 3.46999 1.82371 1.85996 3.36832 1.85592 3.38778 1.82325 1.86167 1.83864 1.73514 1.94640 1.83944 1.69928 1.81142 1.92371 1.63233 1.83391 1.95664 1.83877 1.80858 1.96556 1.85932 2.12019 1.92612 1.72780 1.83997 3.00392 2.96021 3.01885 3.04332 3.00833 3.03142 3.17652 3.17014 3.01791 3.04352 3.22172 3.25887 2.42012 -2.01898 -1.86351 -0.01942 0.15363 2.12406 2.06283 -2.24993 -0.31956 1.53553 -2.06253 -0.20744 2.07068 0.11601 -2.27953 2.04899 2.51306 0.24916 -1.71635 2.30293 -0.52965 1.36950 1.90393 -2.48010 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00067 0.00007 -0.00001 0.00002 -0.00000 -0.00001 -0.00006 -0.00006 0.00063 -0.00001 -0.00004 0.00032 -0.00002 0.00012 -0.00000 -0.00007 -0.00001 -0.00006 -0.00048 0.00028 -0.00001 0.00004 -0.00047 -0.00007 -0.00005 -0.00010 -0.00008 0.00012 0.00025 -0.00012 -0.00029 -0.00039 -0.00024 0.00003 0.00015 0.00017 -0.00023 -0.00013 0.00023 0.00014 0.00007 -0.00007 0.00022 -0.00018 -0.00053 0.00030 -0.00001 0.00009 -0.00052 -0.00043 0.00061 0.00014 0.00041 -0.00007 -0.00012 -0.00027 -0.00015 -0.00029 -0.00043 -0.00033 -0.00099 -0.00089 0.00009 0.00027 -0.00007 0.00011 -0.00076 -0.00089 -0.00112 -0.00125 -0.00001 -0.00000 0.00012 0.00008 -0.00000 0.00005 -0.00001 -0.00000 0.00000 0.00003 0.00007 0.00000 -0.00001 0.00010 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00035 0.00000 0.00003 -0.00001 -0.00041 -0.00011 0.00000 -0.00019 0.00003 -0.00007 -0.00001 0.00006 -0.00021 -0.00025 -0.00005 -0.00001 -0.00011 -0.00002 -0.00003 0.00003 -0.00019 0.00011 0.00014 -0.00005 -0.00008 0.00030 0.00040 0.00010 0.00035 0.00033 -0.00004 -0.00006 0.00015 -0.00013 0.00005 -0.00023 0.00022 0.00012 0.00019 0.00009 0.00042 0.00043 -0.00002 -0.00001 -0.00013 0.00002 -0.00031 -0.00016 0.00016 0.00007 -0.00006 -0.00016 -0.00004 -0.00001 0.00079 0.00015 -0.00002 0.00008 -0.00001 -0.00001 -0.00006 -0.00003 0.00070 -0.00001 -0.00005 0.00042 -0.00003 0.00012 -0.00001 -0.00008 -0.00001 -0.00007 -0.00083 0.00028 0.00003 0.00003 -0.00087 -0.00018 -0.00005 -0.00029 -0.00005 0.00005 0.00024 -0.00006 -0.00051 -0.00064 -0.00029 0.00001 0.00003 0.00015 -0.00025 -0.00011 0.00004 0.00025 0.00021 -0.00012 0.00014 0.00011 -0.00013 0.00040 0.00034 0.00041 -0.00056 -0.00049 0.00076 0.00001 0.00045 -0.00030 0.00009 -0.00015 0.00005 -0.00020 -0.00001 0.00011 -0.00102 -0.00090 -0.00004 0.00029 -0.00038 -0.00005 -0.00059 -0.00082 -0.00118 -0.00141 1.86509 1.82370 3.36391 3.34701 1.86496 3.32008 1.82363 1.82375 1.85266 1.84778 3.47069 1.82370 1.85991 3.36874 1.85590 3.38790 1.82325 1.86159 1.83863 1.73507 1.94557 1.83972 1.69930 1.81145 1.92284 1.63215 1.83386 1.95635 1.83873 1.80862 1.96580 1.85926 2.11968 1.92548 1.72751 1.83998 3.00395 2.96036 3.01860 3.04321 3.00837 3.03167 3.17673 3.17001 3.01804 3.04363 3.22159 3.25927 2.42046 -2.01856 -1.86407 -0.01991 0.15439 2.12406 2.06328 -2.25023 -0.31947 1.53538 -2.06249 -0.20764 2.07067 0.11611 -2.28054 2.04809 2.51302 0.24945 -1.71673 2.30288 -0.53025 1.36868 1.90275 -2.48151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.001648 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.366286e-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 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.987 0.9651 1.7797 1.7711 0.9869 1.7569 0.965 0.9651 0.9804 0.9778 1.8362 0.9651 0.9842 1.7824 0.9821 1.7927 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 8 8 10 5 5 12 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 10 12 12 12 14 14 14 16 16 6 18 18 105.3463 99.4164 111.5203 105.3923 97.3614 103.7867 110.2205 93.5257 105.0751 112.107 105.354 103.6239 112.6182 106.5314 121.4778 110.3588 98.9957 105.4225 -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 7 9 13 1 1 15 7 9 13 2 4 8 12 14 18 2 4 8 12 14 7 17 9 13 15 17 7 17 9 13 15 4 2 6 1 8 5 4 2 6 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.112 -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 = 0.0 169.6074 172.9673 174.3691 172.3645 173.6877 182.0013 181.6354 172.9133 174.3806 184.591 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 11 11 8 8 10 10 5 5 12 12 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 6 138.6629 -115.679 -106.771 -1.1128 8.8025 121.6995 118.1915 -128.9116 -18.3095 87.9795 -118.1745 -11.8855 118.6411 6.6467 -130.6073 117.3983 143.9878 14.2756 -98.3396 131.9483 -30.347 78.4665 109.0873 -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) -0.0142940015 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:-2.0479,-1.4449,.3458;-1.6778,-.6617,.815;-2.9986,-1.3006,.3381;-.387,.6777,-1.5766;3.0893,1.0979,-.2178;-.4046,-1.3372,-2.3093;-.9023,.7504,1.4782;-.0573,.3462,1.7701;1.5279,-.451,2.0292;1.289,-1.3756,1.9093;-.6681,1.168,.6323;1.9292,-.1863,1.1714;2.4848,.3717,-.4004;1.6658,.8026,-.7243;.0677,1.4315,-1.1284;-.0214,2.1872,-1.7172;-1.1464,-.7526,-2.1228;-1.5033,-1.0682,-1.2607; 0.000000 0.985101 0.000000 0.961609 1.542760 0.000000 3.310508 3.029837 3.794713 0.000000 5.759681 5.185340 6.566864 3.755971 0.000000 3.124435 3.440774 3.706644 2.144018 4.744601 0.000000 2.722817 1.742189 3.146517 3.098774 4.350830 4.353271 0.000000 3.032981 2.134029 3.662471 3.379226 3.797076 4.426786 0.981175 0.000000 4.075268 3.434373 4.906182 4.235842 3.144199 4.831436 2.766372 1.793141 0.000000 3.685673 3.241726 4.567028 4.379101 3.726125 4.546098 3.083425 2.190044 0.962468 0.000000 2.968678 2.097812 3.407565 2.280057 3.853009 3.872826 0.971995 1.530790 3.065154 3.454172 0.000000 4.252348 3.655532 5.120407 3.696311 2.219274 4.345881 2.998109 2.141936 0.983252 1.539041 2.978409 0.000000 4.939814 4.457793 5.780047 3.118343 0.962390 3.861681 3.891621 3.342738 2.737760 3.133330 3.411961 1.758064 0.000000 4.470823 3.961516 5.225801 2.226249 1.539436 3.373091 3.383638 3.065896 3.028575 3.438409 2.724221 2.154338 0.980427 0.000000 3.862959 3.347406 4.360827 0.987833 3.173353 3.046788 2.863406 3.097591 3.955525 4.312650 1.926388 3.372161 2.737738 1.764298 0.000000 4.642730 4.156009 5.025195 1.559544 3.620942 3.594264 3.612628 3.943671 4.836969 5.250037 2.641452 4.216982 3.363212 2.397902 0.962210 0.000000 2.717760 2.986912 3.128425 1.709054 4.999463 0.962682 3.909727 4.189127 4.947954 4.751596 3.392413 4.542249 4.173279 3.504779 2.689464 3.173780 0.000000 1.737613 2.122312 2.201325 2.096224 5.183811 1.542508 3.342144 3.643823 4.515832 4.235647 3.046597 4.298260 4.326484 3.719077 2.955349 3.605888 0.985043 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:-2.0911,-1.3189,-.5221;-1.3801,-1.4052,.1542;-2.9032,-1.5349,-.0546;-.7399,1.5408,.4554;2.968,1.4058,-.1284;-1.5629,1.5931,-1.5237;-.0682,-1.364,1.2997;.6833,-1.5153,.6873;1.9776,-1.5479,-.5534;1.4728,-1.7858,-1.3375;-.0551,-.4014,1.4338;2.0943,-.574,-.6207;2.1675,1.1826,-.6137;1.4349,1.3783,.0077;.0311,1.4885,1.0707;-.0599,2.2286,1.6788;-1.9998,1.3922,-.6898;-2.0891,.4112,-.6838; 1.7552917 1.3075761 0.9780370 -19.12657 -19.12373 -19.12373 -19.12228 -19.12151 -19.11479 -1.02880 -1.01955 -1.01533 -1.00627 -1.00446 -0.99340 -0.54310 -0.53438 -0.53019 -0.52936 -0.52751 -0.52103 -0.43690 -0.41859 -0.40547 -0.40297 -0.39115 -0.37536 -0.32908 -0.32516 -0.32307 -0.32217 -0.32093 -0.31561 0.00891 0.04942 0.05285 0.06900 0.08325 0.10270 0.11537 0.11868 0.12249 0.14726 0.14982 0.15863 0.16183 0.16740 0.17754 0.18928 0.19060 0.20010 0.21151 0.22670 0.23336 0.23956 0.24526 0.25467 0.25716 0.27609 0.27851 0.28305 0.29115 0.29920 0.36377 0.36806 0.36971 0.39721 0.45586 0.47965 0.50572 0.51198 0.52268 0.53573 0.54403 0.55544 0.57798 0.60477 0.62119 0.62550 0.64467 0.66646 0.92625 0.93671 0.95020 0.95778 0.97841 0.98381 0.99293 1.00883 1.01062 1.02732 1.05556 1.06996 1.07547 1.09487 1.09774 1.10103 1.11180 1.12754 1.17977 1.20738 1.26602 1.27846 1.29310 1.29651 1.31118 1.31988 1.36097 1.37869 1.38507 1.39773 1.40669 1.42139 1.43163 1.47040 1.49180 1.55148 1.56527 1.58950 1.60330 1.61905 1.62324 1.68898 1.70135 1.73421 1.76173 1.77060 1.79429 1.83886 2.01386 2.02699 2.03309 2.03918 2.06554 2.21974 2.29376 2.31027 2.32584 2.37547 2.38274 2.45419 2.54794 2.62767 2.62892 2.63344 2.64423 2.70681 2.71950 2.75881 2.76849 2.78696 2.79376 2.83938 3.06681 3.07854 3.08738 3.09190 3.09845 3.11592 3.13051 3.14200 3.14896 3.15798 3.18231 3.20129 3.28616 3.30419 3.32208 3.33232 3.34894 3.38772 3.66303 3.69555 3.70841 3.72670 3.74703 3.75659 3.88976 3.90426 3.91899 3.93192 3.94126 3.95604 4.99879 5.00226 5.01020 5.01750 5.03398 5.05434 5.36825 5.38725 5.41141 5.42387 5.43544 5.49047 5.66035 5.66417 5.66908 5.67302 5.69017 5.72554 49.87715 49.88606 49.90297 49.91764 49.93534 49.96934 1-A. -0.4172 3.9996 0.1751 4.0251 -40.9195 -42.4423 -40.3173 8.8600 0.2314 7.8502 0.3069 -1.2160 0.9091 8.8600 0.2314 7.8502 -0.2474 24.9485 -8.5182 -2.1495 2.2068 18.3389 -2.4373 16.8248 5.2292 12.0396 -652.2712 -502.6647 -209.8971 152.4173 0.4087 28.7238 46.5822 4.2849 33.0463 -233.6686 -170.5420 -107.1792 1.7486 -2.0910 -23.3248 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; 0.000000 0.986988 0.000000 0.965069 1.552312 0.000000 3.353761 3.070493 3.968560 0.000000 5.842298 5.270376 6.709829 3.872532 0.000000 3.205789 3.583937 3.805095 2.279854 5.219574 0.000000 2.751699 1.771083 3.197878 3.095733 4.403923 4.552326 0.000000 3.156010 2.240474 3.751465 3.511861 3.907675 4.865775 0.980417 0.000000 4.417838 3.701136 5.166710 4.562092 3.262382 5.685626 2.807577 1.836238 0.000000 4.299715 3.745755 5.071088 4.942816 3.804121 5.690312 3.284711 2.351193 0.965066 0.000000 2.993001 2.129940 3.526002 2.247975 3.847357 4.022467 0.977820 1.540866 3.092051 3.657964 0.000000 4.477784 3.816828 5.313815 3.997505 2.324444 5.154999 2.977887 2.136071 0.984247 1.547315 2.946128 0.000000 4.938749 4.423350 5.831452 3.258241 0.965028 4.436808 3.766224 3.274587 2.760623 3.188294 3.251226 1.782437 0.000000 4.478275 3.941444 5.314265 2.355578 1.548459 3.858431 3.273414 3.027960 3.098775 3.615359 2.572311 2.228521 0.982112 0.000000 3.867225 3.349089 4.497027 0.986904 3.232845 3.212782 2.818510 3.143228 4.109879 4.655818 1.858048 3.514943 2.767239 1.792734 0.000000 4.654190 4.144154 5.182176 1.564206 3.658241 3.745091 3.508068 3.916962 4.906113 5.528103 2.533950 4.299287 3.408023 2.439496 0.964824 0.000000 2.756756 3.026516 3.247605 1.756870 5.253318 0.965089 3.936910 4.411884 5.505552 5.615871 3.394722 5.054744 4.485664 3.766112 2.733144 3.223756 0.000000 1.779689 2.171683 2.314894 2.144381 5.377145 1.551645 3.391281 3.863839 5.035798 5.062053 3.074165 4.739399 4.524792 3.886247 2.988537 3.647257 0.985152 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:-1.8773,-1.6552,-.5591;-1.1396,-1.6021,.0944;-2.556,-2.1944,-.1349;-1.0901,1.4488,.4377;2.6538,2.0278,-.3653;-2.4191,1.3868,-1.4137;.1884,-1.2612,1.2155;1.0076,-1.3569,.6854;2.5154,-1.2316,-.3551;2.3741,-1.6727,-1.2017;.0593,-.2936,1.2723;2.3821,-.2741,-.5398;1.9606,1.4497,-.7067;1.2021,1.5628,-.0932;-.2516,1.5105,.9546;-.401,2.1705,1.6423;-2.5015,1.0297,-.5209;-2.3449,.0613,-.6105; 1.8371059 1.1772445 0.8855336 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 -1.64129053e-01 1.57355477e+00 6.88722396e-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 0.001367554 -0.002519889 -0.000961849 0.000489211 0.001828004 0.001466108 -0.003978815 -0.000239262 0.000326923 -0.000808980 -0.000448848 -0.000707464 0.002511467 0.001935835 0.000108598 0.001768132 -0.002181794 -0.001500026 -0.001641156 0.000289084 0.001777613 0.001322136 -0.000336325 0.000901958 -0.000138443 0.001280186 0.002684860 -0.000213268 -0.003203832 0.000457488 0.001138853 0.001730974 -0.003177842 0.000768028 0.000345825 -0.001780613 0.001338740 -0.002775902 0.000404231 -0.002622464 0.001760280 -0.000929138 0.000182125 0.000053563 0.002558662 0.000054005 0.002352317 -0.001357195 -0.000872785 0.001161264 -0.001983672 -0.000664341 -0.001031480 0.001711359 0.003978815 0.001630954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877613350644 -458.877613804818 -0.000000454175 -458.877613802143 0.000000002675 -458.877613811769 -0.000000009626 -458.877613811863 -0.000000000094 -458.877613811858 0.000000000005 -458.877613812 6 4.572900566802e+02 -1.661351007187e+03 4.571539824312e+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) PT7370.900S Fri Sep 30 02:50:20 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 -0.760161 0.424519 0.320932 0.437184 0.318225 0.309018 -0.758547 0.399265 -0.724285 0.306521 0.363939 0.420852 -0.739265 0.422820 -0.787246 0.344800 -0.726251 0.427681 -0.00000 -19.12944 -19.12445 -19.12443 -19.12249 -19.12162 -19.11354 -1.02647 -1.01693 -1.01293 -1.00590 -1.00343 -0.99232 -0.54382 -0.53566 -0.53102 -0.52928 -0.52610 -0.51956 -0.43648 -0.41707 -0.40425 -0.40072 -0.38793 -0.37138 -0.33053 -0.32510 -0.32315 -0.32242 -0.32109 -0.31546 0.00997 0.04541 0.05328 0.07308 0.08051 0.10354 0.11095 0.12108 0.12241 0.14622 0.14954 0.15388 0.16095 0.16403 0.17367 0.18436 0.19304 0.20114 0.21486 0.22274 0.23045 0.23270 0.24621 0.25078 0.25944 0.27019 0.27533 0.28297 0.28531 0.29220 0.34509 0.35018 0.35985 0.36738 0.44937 0.46502 0.49545 0.50332 0.51783 0.52378 0.54086 0.55479 0.57194 0.60198 0.61063 0.61754 0.62972 0.65732 0.92795 0.94080 0.95172 0.96094 0.97742 0.99063 0.99999 1.00849 1.00988 1.03664 1.04562 1.06815 1.07526 1.08207 1.09364 1.09538 1.10206 1.10837 1.19700 1.24378 1.26090 1.27454 1.28348 1.29604 1.30917 1.31569 1.33788 1.34655 1.36697 1.38863 1.39786 1.40433 1.42296 1.45606 1.45967 1.54518 1.55407 1.58935 1.60168 1.60557 1.63134 1.65788 1.68866 1.73893 1.76843 1.77330 1.79112 1.82739 2.01415 2.02013 2.03260 2.03564 2.05518 2.21418 2.27600 2.29261 2.30097 2.34049 2.35996 2.42405 2.53929 2.57037 2.58289 2.58866 2.59599 2.68890 2.70470 2.72566 2.73593 2.74507 2.78891 2.80918 3.06606 3.07297 3.08494 3.09153 3.09883 3.11402 3.12526 3.13197 3.14915 3.15341 3.17669 3.20430 3.28759 3.30510 3.31130 3.32169 3.34081 3.37323 3.67087 3.68363 3.70447 3.72121 3.73078 3.74231 3.88624 3.90049 3.90387 3.91523 3.93283 3.93557 4.98773 4.99342 5.00013 5.00700 5.02407 5.03329 5.34824 5.37095 5.39991 5.41515 5.42455 5.47833 5.64400 5.64808 5.65128 5.66533 5.68151 5.73466 49.86469 49.87768 49.89131 49.90492 49.91565 49.95177 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 -0.744562 0.411985 0.321484 0.435381 0.321338 0.316827 -0.789349 0.411569 -0.727060 0.310467 0.384500 0.412772 -0.731913 0.413178 -0.777205 0.344680 -0.731539 0.417445 -0.00000 -3.39223254e-01 1.53330891e+00 -2.42104448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8622 3.8973 -0.6154 4.0387 -42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966 -3.6229 5.1094 -1.4865 7.9042 -1.5001 7.1966 -2.0531 19.7292 -5.5518 -2.9117 4.8049 -7.1333 -5.6376 15.9665 4.9404 19.1453 -927.5157 -444.4185 -186.6355 152.8785 -6.2196 40.4150 36.5233 1.6045 31.7636 -170.2948 -156.8171 -106.0701 0.0229 -15.0334 -36.0934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776138 5.688E-9 1.166E-5 1.9581346,3.5793333,-5.5374679,3.5274816,-2.8286802,-5.6356113 C01 [X(H12O6)] 0.492373 0.2776423 -1.4849939 0.000011620 0.000001842 0.000027717 -0.000011065 -0.000010029 0.000001062 0.000004351 0.000000738 -0.000007411 0.000001393 0.000004240 0.000011145 -0.000003140 -0.000008984 -0.000000832 -0.000004033 0.000009776 -0.000000676 0.000001741 -0.000020909 0.000015846 0.000006942 0.000001110 -0.000001480 0.000037790 -0.000000019 0.000003745 -0.000004842 -0.000004809 -0.000011098 0.000012915 0.000006204 -0.000018666 -0.000005889 0.000001730 -0.000002867 -0.000006204 0.000009089 -0.000024708 0.000004940 0.000011878 -0.000001488 -0.000032108 -0.000010518 -0.000001268 0.000012054 0.000005172 0.000013219 -0.000017844 -0.000000414 0.000002692 -0.000008621 0.000003902 -0.000004929 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 6Agua-solo CONF9 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; Optimization 6Agua-solo CONF9 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/CONF9/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 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.987 0.9651 1.7797 1.7711 0.9869 1.7569 0.965 0.9651 0.9804 0.9778 1.8362 0.9651 0.9842 1.7824 0.9821 1.7927 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 8 8 10 5 5 12 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 10 12 12 12 14 14 14 16 16 6 18 18 105.3463 99.4164 111.5203 105.3923 97.3614 103.7867 110.2205 93.5257 105.0751 112.107 105.354 103.6239 112.6182 106.5314 121.4778 110.3588 98.9957 105.4225 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 7 9 13 1 1 15 7 9 13 1 2 4 8 12 14 18 2 4 8 12 14 18 7 17 9 13 15 17 7 17 9 13 15 17 4 2 6 1 8 5 4 2 6 1 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.112 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 169.6074 172.9673 174.3691 172.3645 173.6877 182.0013 181.6354 172.9133 174.3806 184.591 186.7196 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 11 11 8 8 10 10 5 5 12 12 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 18 138.6629 -115.679 -106.771 -1.1128 8.8025 121.6995 118.1915 -128.9116 -18.3095 87.9795 -118.1745 -11.8855 118.6411 6.6467 -130.6073 117.3983 143.9878 14.2756 -98.3396 131.9483 -30.347 78.4665 109.0873 -142.0992 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. 0.00054 0.00072 0.00109 0.00205 0.00244 0.00327 0.00379 0.00549 0.00661 0.00703 0.00809 0.00940 0.01051 0.01163 0.01200 0.01260 0.01297 0.01470 0.01584 0.01633 0.01746 0.01792 0.01927 0.02014 0.02049 0.02146 0.02323 0.03098 0.04889 0.06061 0.06291 0.06386 0.07216 0.08097 0.08768 0.19370 0.42811 0.44497 0.44835 0.45405 0.45813 0.46925 0.47750 0.52672 0.52681 0.52718 0.52732 0.52851 Angle between quadratic step and forces= 61.41 degrees. 1 2 3 0.00183038 0.00000205 0.00000000 0.00000150 0.00000061 0.00000061 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 1.86514 1.82372 3.36312 3.34686 1.86498 3.32000 1.82364 1.82375 1.85272 1.84781 3.46999 1.82371 1.85996 3.36832 1.85592 3.38778 1.82325 1.86167 1.83864 1.73514 1.94640 1.83944 1.69928 1.81142 1.92371 1.63233 1.83391 1.95664 1.83877 1.80858 1.96556 1.85932 2.12019 1.92612 1.72780 1.83997 3.00392 2.96021 3.01885 3.04332 3.00833 3.03142 3.17652 3.17014 3.01791 3.04352 3.22172 3.25887 2.42012 -2.01898 -1.86351 -0.01942 0.15363 2.12406 2.06283 -2.24993 -0.31956 1.53553 -2.06253 -0.20744 2.07068 0.11601 -2.27953 2.04899 2.51306 0.24916 -1.71635 2.30293 -0.52965 1.36950 1.90393 -2.48010 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00065 0.00029 -0.00004 0.00040 -0.00002 0.00001 -0.00005 0.00007 0.00127 0.00001 -0.00000 0.00012 0.00000 -0.00023 -0.00001 -0.00001 0.00001 0.00021 -0.00295 0.00135 -0.00012 0.00005 -0.00286 -0.00140 -0.00010 -0.00077 0.00014 0.00033 0.00080 0.00025 -0.00215 -0.00095 -0.00064 -0.00003 -0.00027 -0.00064 -0.00047 0.00059 -0.00019 0.00067 0.00025 0.00018 0.00038 0.00052 0.00052 0.00044 0.00176 0.00196 -0.00139 -0.00120 0.00128 0.00013 0.00059 -0.00055 -0.00056 -0.00160 -0.00063 -0.00167 0.00218 0.00200 -0.00118 -0.00136 -0.00198 -0.00109 -0.00250 -0.00161 -0.00108 -0.00170 -0.00289 -0.00351 -0.00005 -0.00000 0.00065 0.00029 -0.00004 0.00040 -0.00002 0.00001 -0.00005 0.00007 0.00127 0.00001 -0.00000 0.00012 0.00000 -0.00023 -0.00001 -0.00001 0.00001 0.00021 -0.00295 0.00135 -0.00012 0.00005 -0.00286 -0.00140 -0.00010 -0.00077 0.00014 0.00033 0.00080 0.00025 -0.00215 -0.00095 -0.00064 -0.00003 -0.00027 -0.00064 -0.00047 0.00059 -0.00019 0.00067 0.00025 0.00018 0.00038 0.00052 0.00052 0.00044 0.00176 0.00196 -0.00139 -0.00120 0.00128 0.00013 0.00059 -0.00055 -0.00056 -0.00159 -0.00063 -0.00166 0.00218 0.00200 -0.00118 -0.00136 -0.00198 -0.00109 -0.00250 -0.00161 -0.00108 -0.00170 -0.00289 -0.00351 1.86509 1.82371 3.36377 3.34715 1.86494 3.32040 1.82362 1.82376 1.85267 1.84788 3.47126 1.82372 1.85995 3.36844 1.85593 3.38755 1.82324 1.86166 1.83865 1.73535 1.94345 1.84079 1.69915 1.81147 1.92085 1.63093 1.83380 1.95586 1.83892 1.80891 1.96636 1.85957 2.11803 1.92517 1.72716 1.83994 3.00365 2.95957 3.01837 3.04391 3.00814 3.03209 3.17677 3.17032 3.01829 3.04404 3.22224 3.25931 2.42189 -2.01702 -1.86490 -0.02062 0.15491 2.12419 2.06342 -2.25048 -0.32012 1.53394 -2.06316 -0.20911 2.07286 0.11801 -2.28070 2.04763 2.51109 0.24807 -1.71885 2.30132 -0.53074 1.36780 1.90105 -2.48361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.004340 0.001831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835818e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0350354758 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) -0.0136315945 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986988 0.000000 0.965069 1.552312 0.000000 3.353761 3.070493 3.968560 0.000000 5.842298 5.270376 6.709829 3.872532 0.000000 3.205789 3.583937 3.805095 2.279854 5.219574 0.000000 2.751699 1.771083 3.197878 3.095733 4.403923 4.552326 0.000000 3.156010 2.240474 3.751465 3.511861 3.907675 4.865775 0.980417 0.000000 4.417838 3.701136 5.166710 4.562092 3.262382 5.685626 2.807577 1.836238 0.000000 4.299715 3.745755 5.071088 4.942816 3.804121 5.690312 3.284711 2.351193 0.965066 0.000000 2.993001 2.129940 3.526002 2.247975 3.847357 4.022467 0.977820 1.540866 3.092051 3.657964 0.000000 4.477784 3.816828 5.313815 3.997505 2.324444 5.154999 2.977887 2.136071 0.984247 1.547315 2.946128 0.000000 4.938749 4.423350 5.831452 3.258241 0.965028 4.436808 3.766224 3.274587 2.760623 3.188294 3.251226 1.782437 0.000000 4.478275 3.941444 5.314265 2.355578 1.548459 3.858431 3.273414 3.027960 3.098775 3.615359 2.572311 2.228521 0.982112 0.000000 3.867225 3.349089 4.497027 0.986904 3.232845 3.212782 2.818510 3.143228 4.109879 4.655818 1.858048 3.514943 2.767239 1.792734 0.000000 4.654190 4.144154 5.182176 1.564206 3.658241 3.745091 3.508068 3.916962 4.906113 5.528103 2.533950 4.299287 3.408023 2.439496 0.964824 0.000000 2.756756 3.026516 3.247605 1.756870 5.253318 0.965089 3.936910 4.411884 5.505552 5.615871 3.394722 5.054744 4.485664 3.766112 2.733144 3.223756 0.000000 1.779689 2.171683 2.314894 2.144381 5.377145 1.551645 3.391281 3.863839 5.035798 5.062053 3.074165 4.739399 4.524792 3.886247 2.988537 3.647257 0.985152 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:-1.8773,-1.6552,-.5591;-1.1396,-1.6021,.0944;-2.556,-2.1944,-.1349;-1.0901,1.4488,.4377;2.6538,2.0278,-.3653;-2.4191,1.3868,-1.4137;.1884,-1.2612,1.2155;1.0076,-1.3569,.6854;2.5154,-1.2316,-.3551;2.3741,-1.6727,-1.2017;.0593,-.2936,1.2723;2.3821,-.2741,-.5398;1.9606,1.4497,-.7067;1.2021,1.5628,-.0932;-.2516,1.5105,.9546;-.401,2.1705,1.6423;-2.5015,1.0297,-.5209;-2.3449,.0613,-.6105; 1.8371059 1.1772445 0.8855336 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 -458.877613811866 -458.877613812 1 4.572900592132e+02 -1.661351014992e+03 4.571539877028e+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 5.89D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.56D-08 2.12D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.47D-11 9.56D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.78D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 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. 65.447 -0.276 65.919 0.371 0.881 60.948 60.133 0.107 61.290 0.152 1.349 57.317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1574.100S Fri Sep 30 02:54:10 2022 -19.12944 -19.12445 -19.12443 -19.12249 -19.12162 -19.11354 -1.02647 -1.01693 -1.01293 -1.00590 -1.00343 -0.99232 -0.54382 -0.53566 -0.53102 -0.52928 -0.52610 -0.51956 -0.43648 -0.41707 -0.40425 -0.40072 -0.38793 -0.37138 -0.33053 -0.32510 -0.32315 -0.32242 -0.32109 -0.31546 0.00997 0.04541 0.05328 0.07308 0.08051 0.10354 0.11095 0.12108 0.12241 0.14622 0.14954 0.15388 0.16095 0.16403 0.17367 0.18436 0.19304 0.20114 0.21486 0.22274 0.23045 0.23270 0.24621 0.25078 0.25944 0.27019 0.27533 0.28297 0.28531 0.29220 0.34509 0.35018 0.35985 0.36738 0.44937 0.46502 0.49545 0.50332 0.51783 0.52378 0.54086 0.55479 0.57194 0.60198 0.61063 0.61754 0.62972 0.65732 0.92795 0.94080 0.95172 0.96094 0.97742 0.99063 0.99999 1.00849 1.00988 1.03664 1.04562 1.06815 1.07526 1.08207 1.09364 1.09538 1.10206 1.10837 1.19700 1.24378 1.26090 1.27454 1.28348 1.29604 1.30917 1.31569 1.33788 1.34655 1.36697 1.38863 1.39786 1.40433 1.42296 1.45606 1.45967 1.54518 1.55407 1.58935 1.60168 1.60557 1.63134 1.65788 1.68866 1.73893 1.76843 1.77330 1.79112 1.82739 2.01415 2.02013 2.03260 2.03564 2.05518 2.21418 2.27600 2.29261 2.30097 2.34049 2.35996 2.42405 2.53929 2.57037 2.58289 2.58866 2.59599 2.68890 2.70470 2.72566 2.73593 2.74507 2.78891 2.80918 3.06606 3.07297 3.08494 3.09153 3.09883 3.11402 3.12526 3.13197 3.14915 3.15341 3.17669 3.20430 3.28759 3.30510 3.31130 3.32169 3.34081 3.37323 3.67087 3.68363 3.70447 3.72121 3.73078 3.74231 3.88624 3.90049 3.90387 3.91523 3.93283 3.93557 4.98773 4.99342 5.00013 5.00700 5.02407 5.03329 5.34824 5.37095 5.39991 5.41515 5.42455 5.47833 5.64400 5.64808 5.65128 5.66533 5.68151 5.73466 49.86469 49.87768 49.89131 49.90492 49.91565 49.95177 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 -0.744562 0.411985 0.321484 0.435381 0.321338 0.316827 -0.789349 0.411569 -0.727060 0.310467 0.384500 0.412772 -0.731913 0.413178 -0.777205 0.344680 -0.731539 0.417445 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.011092 0.006721 -0.003821 0.002603 0.002857 0.002733 -0.00000 -3.39223247e-01 1.53330890e+00 -2.42104438e-01 6.54469307e+01 -2.75776610e-01 6.59187910e+01 3.71320832e-01 8.80663418e-01 6.09475011e+01 -13.5883 -0.0013 -0.0006 0.0005 4.9694 17.4688 31.7633 34.7173 53.3311 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 30.5924 33.8647 52.9939 69.6342 90.5791 173.5830 186.5003 193.9588 213.3056 214.8572 224.5486 229.8789 237.6845 245.9904 255.2690 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3-Jul-2019 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; 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 CONF9 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 30 288.0350354758 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) -0.0136315945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986988 0.000000 0.965069 1.552312 0.000000 3.353761 3.070493 3.968560 0.000000 5.842298 5.270376 6.709829 3.872532 0.000000 3.205789 3.583937 3.805095 2.279854 5.219574 0.000000 2.751699 1.771083 3.197878 3.095733 4.403923 4.552326 0.000000 3.156010 2.240474 3.751465 3.511861 3.907675 4.865775 0.980417 0.000000 4.417838 3.701136 5.166710 4.562092 3.262382 5.685626 2.807577 1.836238 0.000000 4.299715 3.745755 5.071088 4.942816 3.804121 5.690312 3.284711 2.351193 0.965066 0.000000 2.993001 2.129940 3.526002 2.247975 3.847357 4.022467 0.977820 1.540866 3.092051 3.657964 0.000000 4.477784 3.816828 5.313815 3.997505 2.324444 5.154999 2.977887 2.136071 0.984247 1.547315 2.946128 0.000000 4.938749 4.423350 5.831452 3.258241 0.965028 4.436808 3.766224 3.274587 2.760623 3.188294 3.251226 1.782437 0.000000 4.478275 3.941444 5.314265 2.355578 1.548459 3.858431 3.273414 3.027960 3.098775 3.615359 2.572311 2.228521 0.982112 0.000000 3.867225 3.349089 4.497027 0.986904 3.232845 3.212782 2.818510 3.143228 4.109879 4.655818 1.858048 3.514943 2.767239 1.792734 0.000000 4.654190 4.144154 5.182176 1.564206 3.658241 3.745091 3.508068 3.916962 4.906113 5.528103 2.533950 4.299287 3.408023 2.439496 0.964824 0.000000 2.756756 3.026516 3.247605 1.756870 5.253318 0.965089 3.936910 4.411884 5.505552 5.615871 3.394722 5.054744 4.485664 3.766112 2.733144 3.223756 0.000000 1.779689 2.171683 2.314894 2.144381 5.377145 1.551645 3.391281 3.863839 5.035798 5.062053 3.074165 4.739399 4.524792 3.886247 2.988537 3.647257 0.985152 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:-1.8773,-1.6552,-.5591;-1.1396,-1.6021,.0944;-2.556,-2.1944,-.1349;-1.0901,1.4488,.4377;2.6538,2.0278,-.3653;-2.4191,1.3868,-1.4137;.1884,-1.2612,1.2155;1.0076,-1.3569,.6854;2.5154,-1.2316,-.3551;2.3741,-1.6727,-1.2017;.0593,-.2936,1.2723;2.3821,-.2741,-.5398;1.9606,1.4497,-.7067;1.2021,1.5628,-.0932;-.2516,1.5105,.9546;-.401,2.1705,1.6423;-2.5015,1.0297,-.5209;-2.3449,.0613,-.6105; 1.8371059 1.1772445 0.8855336 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 -458.877613811872 -458.877613812 1 4.572900553560e+02 -1.661351013747e+03 4.571539903156e+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. PT46.300S Fri Sep 30 02:54:17 2022 -19.12944 -19.12445 -19.12443 -19.12249 -19.12162 -19.11354 -1.02647 -1.01693 -1.01293 -1.00590 -1.00343 -0.99232 -0.54382 -0.53566 -0.53102 -0.52928 -0.52610 -0.51956 -0.43648 -0.41707 -0.40425 -0.40072 -0.38793 -0.37138 -0.33053 -0.32510 -0.32315 -0.32242 -0.32109 -0.31546 0.00997 0.04541 0.05328 0.07308 0.08051 0.10354 0.11095 0.12108 0.12241 0.14622 0.14954 0.15388 0.16095 0.16403 0.17367 0.18436 0.19304 0.20114 0.21486 0.22274 0.23045 0.23270 0.24621 0.25078 0.25944 0.27019 0.27533 0.28297 0.28531 0.29220 0.34509 0.35018 0.35985 0.36738 0.44937 0.46502 0.49545 0.50332 0.51783 0.52378 0.54086 0.55479 0.57194 0.60198 0.61063 0.61754 0.62972 0.65732 0.92795 0.94080 0.95172 0.96094 0.97742 0.99063 0.99999 1.00849 1.00988 1.03664 1.04562 1.06815 1.07526 1.08207 1.09364 1.09538 1.10206 1.10837 1.19700 1.24378 1.26090 1.27454 1.28348 1.29604 1.30917 1.31569 1.33788 1.34655 1.36697 1.38863 1.39786 1.40433 1.42296 1.45606 1.45967 1.54518 1.55407 1.58935 1.60168 1.60557 1.63134 1.65788 1.68866 1.73893 1.76843 1.77330 1.79112 1.82739 2.01415 2.02013 2.03260 2.03564 2.05518 2.21418 2.27600 2.29261 2.30097 2.34049 2.35996 2.42405 2.53929 2.57037 2.58289 2.58866 2.59599 2.68890 2.70470 2.72566 2.73593 2.74507 2.78891 2.80918 3.06606 3.07297 3.08494 3.09153 3.09883 3.11402 3.12526 3.13197 3.14915 3.15341 3.17669 3.20430 3.28759 3.30510 3.31130 3.32169 3.34081 3.37323 3.67087 3.68363 3.70447 3.72121 3.73078 3.74231 3.88624 3.90049 3.90387 3.91523 3.93283 3.93557 4.98773 4.99342 5.00013 5.00700 5.02407 5.03329 5.34824 5.37095 5.39991 5.41515 5.42455 5.47833 5.64400 5.64808 5.65128 5.66533 5.68151 5.73466 49.86469 49.87768 49.89131 49.90492 49.91565 49.95177 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 -0.744562 0.411985 0.321484 0.435381 0.321338 0.316827 -0.789349 0.411569 -0.727060 0.310467 0.384500 0.412771 -0.731913 0.413178 -0.777205 0.344680 -0.731539 0.417445 0.00000 -0.8622 3.8973 -0.6154 4.0387 -42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966 -3.6229 5.1094 -1.4865 7.9042 -1.5001 7.1966 -2.0531 19.7292 -5.5518 -2.9117 4.8049 -7.1333 -5.6376 15.9665 4.9404 19.1453 -927.5157 -444.4185 -186.6355 152.8785 -6.2196 40.4150 36.5233 1.6045 31.7636 -170.2948 -156.8171 -106.0701 0.0229 -15.0334 -36.0934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776138 RMSD=1.223e-09 Dipole=0.4923729,0.2776422,-1.4849939 Quadrupole=1.9581343,3.5793331,-5.5374674,3.5274813,-2.8286799,-5.6356111 PG=C01 [X(H12O6)] 0 -2.0633655281 -1.5120095524 0.2296178698 0 -1.6813583174 -0.7452935817 0.7198859161 0 -3.0136576996 -1.4717781593 0.392974052 0 -0.4178530158 0.706476563 -1.6725702652 0 3.1913135537 0.9866634792 -0.2971004938 0 -0.8402342637 -1.271904303 -2.7239196056 0 -0.8644861176 0.6758214704 1.3906212812 0 -0.0413231914 0.3341602908 1.7991399625 0 1.6313731123 -0.2414424001 2.291620673 0 1.635929361 -1.2005174342 2.3988890674 0 -0.5625253081 1.0584678851 0.5429574732 0 2.0153980218 -0.0818043959 1.3995544716 0 2.4969653449 0.3170333738 -0.2696081147 0 1.6999592524 0.7533966047 -0.6423181922 0 0.1009650757 1.3741551651 -1.1636368228 0 0.0154005439 2.2091188234 -1.6394509222 0 -1.3979042977 -0.6142366816 -2.2904754489 0 -1.6655899692 -1.0211447817 -1.4341488251 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; 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 CONF9 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 30 288.0350354758 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) -0.0136315945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986988 0.000000 0.965069 1.552312 0.000000 3.353761 3.070493 3.968560 0.000000 5.842298 5.270376 6.709829 3.872532 0.000000 3.205789 3.583937 3.805095 2.279854 5.219574 0.000000 2.751699 1.771083 3.197878 3.095733 4.403923 4.552326 0.000000 3.156010 2.240474 3.751465 3.511861 3.907675 4.865775 0.980417 0.000000 4.417838 3.701136 5.166710 4.562092 3.262382 5.685626 2.807577 1.836238 0.000000 4.299715 3.745755 5.071088 4.942816 3.804121 5.690312 3.284711 2.351193 0.965066 0.000000 2.993001 2.129940 3.526002 2.247975 3.847357 4.022467 0.977820 1.540866 3.092051 3.657964 0.000000 4.477784 3.816828 5.313815 3.997505 2.324444 5.154999 2.977887 2.136071 0.984247 1.547315 2.946128 0.000000 4.938749 4.423350 5.831452 3.258241 0.965028 4.436808 3.766224 3.274587 2.760623 3.188294 3.251226 1.782437 0.000000 4.478275 3.941444 5.314265 2.355578 1.548459 3.858431 3.273414 3.027960 3.098775 3.615359 2.572311 2.228521 0.982112 0.000000 3.867225 3.349089 4.497027 0.986904 3.232845 3.212782 2.818510 3.143228 4.109879 4.655818 1.858048 3.514943 2.767239 1.792734 0.000000 4.654190 4.144154 5.182176 1.564206 3.658241 3.745091 3.508068 3.916962 4.906113 5.528103 2.533950 4.299287 3.408023 2.439496 0.964824 0.000000 2.756756 3.026516 3.247605 1.756870 5.253318 0.965089 3.936910 4.411884 5.505552 5.615871 3.394722 5.054744 4.485664 3.766112 2.733144 3.223756 0.000000 1.779689 2.171683 2.314894 2.144381 5.377145 1.551645 3.391281 3.863839 5.035798 5.062053 3.074165 4.739399 4.524792 3.886247 2.988537 3.647257 0.985152 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:-1.8773,-1.6552,-.5591;-1.1396,-1.6021,.0944;-2.556,-2.1944,-.1349;-1.0901,1.4488,.4377;2.6538,2.0278,-.3653;-2.4191,1.3868,-1.4137;.1884,-1.2612,1.2155;1.0076,-1.3569,.6854;2.5154,-1.2316,-.3551;2.3741,-1.6727,-1.2017;.0593,-.2936,1.2723;2.3821,-.2741,-.5398;1.9606,1.4497,-.7067;1.2021,1.5628,-.0932;-.2516,1.5105,.9546;-.401,2.1705,1.6423;-2.5015,1.0297,-.5209;-2.3449,.0613,-.6105; 1.8371059 1.1772445 0.8855336 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 -458.877613811872 -458.877613812 1 4.572900553560e+02 -1.661351013747e+03 4.571539903156e+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 7.9283 156.38 0.0407 0.000 30 31 0.69202 -458.586253688 2 Singlet-A 8.0313 154.38 0.0099 0.000 28 31 0.54000 29 31 0.39833 3 Singlet-A 8.0894 153.27 0.0576 0.000 27 31 -0.11631 28 31 -0.39818 29 31 0.53017 29 32 -0.11235 4 Singlet-A 8.1191 152.71 0.0634 0.000 26 31 0.26088 27 31 0.60805 27 32 0.14169 27 33 -0.12132 29 31 0.10657 5 Singlet-A 8.1527 152.08 0.1717 0.000 26 31 0.61432 26 32 0.14336 27 31 -0.26461 28 32 0.10828 6 Singlet-A 8.2719 149.89 0.1420 0.000 25 31 0.67720 25 33 0.11484 7 Singlet-A 8.9887 137.93 0.0157 0.000 29 31 -0.16366 29 32 -0.21491 29 33 -0.16725 30 32 0.57720 30 33 0.15841 8 Singlet-A 9.0762 136.60 0.0278 0.000 24 31 0.11566 27 31 -0.15284 27 32 0.25649 27 33 -0.24821 27 35 -0.10262 29 32 0.41989 29 35 -0.10270 30 32 0.25534 30 33 -0.20070 9 Singlet-A 9.1181 135.98 0.0347 0.000 27 31 0.12961 27 32 -0.34346 27 33 0.15267 27 35 0.13497 28 32 0.40442 28 33 -0.11095 29 32 0.17971 29 33 0.14576 30 32 0.18476 10 Singlet-A 9.1390 135.66 0.0032 0.000 27 32 0.34675 27 33 -0.10401 28 31 0.12242 28 32 0.46138 28 35 0.12768 29 32 -0.13603 29 33 -0.12897 30 32 -0.18037 11 Singlet-A 9.1841 135.00 0.0193 0.000 29 32 0.22932 29 33 0.19859 30 33 0.60671 12 Singlet-A 9.1992 134.78 0.0173 0.000 24 31 0.16457 26 31 -0.17235 26 32 0.57635 26 34 -0.17400 30 33 0.14841 13 Singlet-A 9.3110 133.16 0.0174 0.000 24 31 -0.18307 25 32 -0.27615 25 33 -0.12396 25 35 -0.10432 28 32 0.17012 28 33 0.50315 29 33 0.13169 14 Singlet-A 9.3631 132.42 0.0043 0.000 24 31 -0.23979 25 33 0.11161 26 32 0.14020 27 32 0.19843 28 33 -0.16017 29 32 -0.20235 29 33 0.48926 15 Singlet-A 9.3967 131.94 0.0234 0.000 24 31 0.34430 25 32 0.19674 25 33 -0.24320 26 32 -0.11239 27 33 -0.24949 28 33 0.12589 29 32 -0.26651 29 33 0.24168 16 Singlet-A 9.4397 131.34 0.0205 0.000 25 32 0.56097 26 33 0.10549 27 33 0.16481 28 33 0.30167 17 Singlet-A 9.4500 131.20 0.0111 0.000 24 31 0.23339 25 33 -0.25006 26 33 -0.19307 27 32 0.27317 27 33 0.44995 18 Singlet-A 9.4842 130.73 0.0171 0.000 25 33 -0.25036 26 33 0.60091 28 32 -0.10779 28 35 0.12105 19 Singlet-A 9.5168 130.28 0.0205 0.000 24 31 0.37884 25 32 -0.11315 25 33 0.40064 25 34 0.13244 26 32 -0.13900 26 33 0.15768 27 32 0.10166 27 33 0.12289 28 33 0.15792 30 34 -0.12485 20 Singlet-A 9.7330 127.38 0.0189 0.000 24 31 0.11114 29 34 0.10002 30 34 0.64928 30 36 0.11717 PT1358.800S Fri Sep 30 02:57:24 2022 -19.12944 -19.12445 -19.12443 -19.12249 -19.12162 -19.11354 -1.02647 -1.01693 -1.01293 -1.00590 -1.00343 -0.99232 -0.54382 -0.53566 -0.53102 -0.52928 -0.52610 -0.51956 -0.43648 -0.41707 -0.40425 -0.40072 -0.38793 -0.37138 -0.33053 -0.32510 -0.32315 -0.32242 -0.32109 -0.31546 0.00997 0.04541 0.05328 0.07308 0.08051 0.10354 0.11095 0.12108 0.12241 0.14622 0.14954 0.15388 0.16095 0.16403 0.17367 0.18436 0.19304 0.20114 0.21486 0.22274 0.23045 0.23270 0.24621 0.25078 0.25944 0.27019 0.27533 0.28297 0.28531 0.29220 0.34509 0.35018 0.35985 0.36738 0.44937 0.46502 0.49545 0.50332 0.51783 0.52378 0.54086 0.55479 0.57194 0.60198 0.61063 0.61754 0.62972 0.65732 0.92795 0.94080 0.95172 0.96094 0.97742 0.99063 0.99999 1.00849 1.00988 1.03664 1.04562 1.06815 1.07526 1.08207 1.09364 1.09538 1.10206 1.10837 1.19700 1.24378 1.26090 1.27454 1.28348 1.29604 1.30917 1.31569 1.33788 1.34655 1.36697 1.38863 1.39786 1.40433 1.42296 1.45606 1.45967 1.54518 1.55407 1.58935 1.60168 1.60557 1.63134 1.65788 1.68866 1.73893 1.76843 1.77330 1.79112 1.82739 2.01415 2.02013 2.03260 2.03564 2.05518 2.21418 2.27600 2.29261 2.30097 2.34049 2.35996 2.42405 2.53929 2.57037 2.58289 2.58866 2.59599 2.68890 2.70470 2.72566 2.73593 2.74507 2.78891 2.80918 3.06606 3.07297 3.08494 3.09153 3.09883 3.11402 3.12526 3.13197 3.14915 3.15341 3.17669 3.20430 3.28759 3.30510 3.31130 3.32169 3.34081 3.37323 3.67087 3.68363 3.70447 3.72121 3.73078 3.74231 3.88624 3.90049 3.90387 3.91523 3.93283 3.93557 4.98773 4.99342 5.00013 5.00700 5.02407 5.03329 5.34824 5.37095 5.39991 5.41515 5.42455 5.47833 5.64400 5.64808 5.65128 5.66533 5.68151 5.73466 49.86469 49.87768 49.89131 49.90492 49.91565 49.95177 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 -0.744562 0.411985 0.321484 0.435381 0.321338 0.316827 -0.789349 0.411569 -0.727060 0.310467 0.384500 0.412771 -0.731913 0.413178 -0.777205 0.344680 -0.731539 0.417445 0.00000 -0.8622 3.8973 -0.6154 4.0387 -42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966 -3.6229 5.1094 -1.4865 7.9042 -1.5001 7.1966 -2.0531 19.7292 -5.5518 -2.9117 4.8049 -7.1333 -5.6376 15.9665 4.9404 19.1453 -927.5157 -444.4185 -186.6355 152.8785 -6.2196 40.4150 36.5233 1.6045 31.7636 -170.2948 -156.8171 -106.0701 0.0229 -15.0334 -36.0934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776138 RMSD=1.223e-09 PG=C01[X(H12O6)] 0 -2.0633655281 -1.5120095524 0.2296178698 0 -1.6813583174 -0.7452935817 0.7198859161 0 -3.0136576996 -1.4717781593 0.392974052 0 -0.4178530158 0.706476563 -1.6725702652 0 3.1913135537 0.9866634792 -0.2971004938 0 -0.8402342637 -1.271904303 -2.7239196056 0 -0.8644861176 0.6758214704 1.3906212812 0 -0.0413231914 0.3341602908 1.7991399625 0 1.6313731123 -0.2414424001 2.291620673 0 1.635929361 -1.2005174342 2.3988890674 0 -0.5625253081 1.0584678851 0.5429574732 0 2.0153980218 -0.0818043959 1.3995544716 0 2.4969653449 0.3170333738 -0.2696081147 0 1.6999592524 0.7533966047 -0.6423181922 0 0.1009650757 1.3741551651 -1.1636368228 0 0.0154005439 2.2091188234 -1.6394509222 0 -1.3979042977 -0.6142366816 -2.2904754489 0 -1.6655899692 -1.0211447817 -1.4341488251 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:-2.0634,-1.512,.2296;-1.6814,-.7453,.7199;-3.0137,-1.4718,.393;-.4179,.7065,-1.6726;3.1913,.9867,-.2971;-.8402,-1.2719,-2.7239;-.8645,.6758,1.3906;-.0413,.3342,1.7991;1.6314,-.2414,2.2916;1.6359,-1.2005,2.3989;-.5625,1.0585,.543;2.0154,-.0818,1.3996;2.497,.317,-.2696;1.7,.7534,-.6423;.101,1.3742,-1.1636;.0154,2.2091,-1.6395;-1.3979,-.6142,-2.2905;-1.6656,-1.0211,-1.4341; 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 CONF9 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 30 288.0350354758 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) -0.0136315945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986988 0.000000 0.965069 1.552312 0.000000 3.353761 3.070493 3.968560 0.000000 5.842298 5.270376 6.709829 3.872532 0.000000 3.205789 3.583937 3.805095 2.279854 5.219574 0.000000 2.751699 1.771083 3.197878 3.095733 4.403923 4.552326 0.000000 3.156010 2.240474 3.751465 3.511861 3.907675 4.865775 0.980417 0.000000 4.417838 3.701136 5.166710 4.562092 3.262382 5.685626 2.807577 1.836238 0.000000 4.299715 3.745755 5.071088 4.942816 3.804121 5.690312 3.284711 2.351193 0.965066 0.000000 2.993001 2.129940 3.526002 2.247975 3.847357 4.022467 0.977820 1.540866 3.092051 3.657964 0.000000 4.477784 3.816828 5.313815 3.997505 2.324444 5.154999 2.977887 2.136071 0.984247 1.547315 2.946128 0.000000 4.938749 4.423350 5.831452 3.258241 0.965028 4.436808 3.766224 3.274587 2.760623 3.188294 3.251226 1.782437 0.000000 4.478275 3.941444 5.314265 2.355578 1.548459 3.858431 3.273414 3.027960 3.098775 3.615359 2.572311 2.228521 0.982112 0.000000 3.867225 3.349089 4.497027 0.986904 3.232845 3.212782 2.818510 3.143228 4.109879 4.655818 1.858048 3.514943 2.767239 1.792734 0.000000 4.654190 4.144154 5.182176 1.564206 3.658241 3.745091 3.508068 3.916962 4.906113 5.528103 2.533950 4.299287 3.408023 2.439496 0.964824 0.000000 2.756756 3.026516 3.247605 1.756870 5.253318 0.965089 3.936910 4.411884 5.505552 5.615871 3.394722 5.054744 4.485664 3.766112 2.733144 3.223756 0.000000 1.779689 2.171683 2.314894 2.144381 5.377145 1.551645 3.391281 3.863839 5.035798 5.062053 3.074165 4.739399 4.524792 3.886247 2.988537 3.647257 0.985152 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:-1.8773,-1.6552,-.5591;-1.1396,-1.6021,.0944;-2.556,-2.1944,-.1349;-1.0901,1.4488,.4377;2.6538,2.0278,-.3653;-2.4191,1.3868,-1.4137;.1884,-1.2612,1.2155;1.0076,-1.3569,.6854;2.5154,-1.2316,-.3551;2.3741,-1.6727,-1.2017;.0593,-.2936,1.2723;2.3821,-.2741,-.5398;1.9606,1.4497,-.7067;1.2021,1.5628,-.0932;-.2516,1.5105,.9546;-.401,2.1705,1.6423;-2.5015,1.0297,-.5209;-2.3449,.0613,-.6105; 1.8371059 1.1772445 0.8855336 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= 2.48D-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 -458.882295533025 -458.893968628842 -0.011673095817 -458.894022947505 -0.000054318662 -458.894033405534 -0.000010458029 -458.894039398876 -0.000005993342 -458.894039441061 -0.000000042185 -458.894039447283 -0.000000006222 -458.894039447557 -0.000000000273 -458.894039448 8 4.572499391264e+02 -1.661453123240e+03 4.572797904027e+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. PT473.900S Fri Sep 30 02:58:27 2022 -19.12916 -19.12428 -19.12419 -19.12222 -19.12141 -19.11344 -1.02553 -1.01587 -1.01191 -1.00486 -1.00229 -0.99121 -0.54278 -0.53455 -0.52984 -0.52814 -0.52491 -0.51849 -0.43654 -0.41726 -0.40435 -0.40093 -0.38824 -0.37168 -0.33084 -0.32533 -0.32339 -0.32271 -0.32133 -0.31575 0.00876 0.04412 0.05147 0.07109 0.07857 0.10176 0.10963 0.12051 0.12134 0.14457 0.14827 0.15311 0.15954 0.16206 0.17207 0.18286 0.19123 0.19949 0.21342 0.21893 0.22741 0.22976 0.24335 0.24758 0.25518 0.26746 0.27257 0.27886 0.28224 0.28996 0.33257 0.33990 0.34976 0.35347 0.41419 0.44694 0.47255 0.47831 0.49146 0.50106 0.50563 0.51374 0.52613 0.54215 0.54417 0.55684 0.56152 0.57555 0.59834 0.64544 0.65216 0.68004 0.68811 0.70410 0.71381 0.72905 0.74129 0.74622 0.75108 0.77673 0.78634 0.79530 0.82635 0.83065 0.83711 0.84562 0.85309 0.86591 0.88734 0.89555 0.90655 0.92102 0.92629 0.93926 0.94448 0.97330 0.98451 0.99032 1.01290 1.03002 1.03170 1.04112 1.05222 1.05547 1.05781 1.07327 1.08301 1.08562 1.10832 1.11107 1.11819 1.13240 1.15317 1.16381 1.17772 1.19088 1.20417 1.23697 1.24119 1.26212 1.27523 1.28736 1.30765 1.31323 1.33366 1.35686 1.37488 1.38909 1.41738 1.45913 1.46689 1.49076 1.50912 1.53722 1.55164 1.56328 1.56789 1.58913 1.59445 1.61733 1.62903 1.64945 1.65851 1.72231 1.74828 1.78092 1.80526 1.87809 1.89429 1.95623 2.05607 2.09285 2.16023 2.18532 2.21629 2.22541 2.32674 2.34434 2.69735 2.70894 2.71970 2.72831 2.72975 2.74600 2.76617 2.79613 2.81691 2.84555 2.87350 2.96022 3.04813 3.07976 3.12521 3.14049 3.15622 3.17398 3.20576 3.23403 3.24905 3.27721 3.28601 3.29593 3.30227 3.32656 3.34702 3.37161 3.41074 3.41450 3.43892 3.45206 3.46001 3.46532 3.47964 3.49264 3.51020 3.52522 3.53221 3.55917 3.59109 3.62305 3.76578 3.76973 3.77273 3.79573 3.85357 3.94958 4.00158 4.01789 4.02689 4.04424 4.04632 4.11760 4.13962 4.19158 4.20292 4.21805 4.22364 4.23593 4.29047 4.29475 4.32005 4.34712 4.34844 4.37848 4.62173 4.63460 4.63915 4.64916 4.65420 4.76452 4.82569 4.84613 4.84905 4.85602 4.88277 4.89064 5.01589 5.03065 5.04728 5.05154 5.06123 5.12583 5.14593 5.15099 5.15833 5.18865 5.21339 5.24733 5.26753 5.27339 5.28785 5.29938 5.31597 5.32934 5.35276 5.35771 5.36288 5.37812 5.38753 5.39392 5.40782 5.43923 5.44585 5.45889 5.47742 5.54502 5.57224 5.58471 5.58603 5.59214 5.59977 5.60602 5.62058 5.65865 5.69370 5.71238 5.71829 5.75448 5.77531 5.78337 5.81465 5.85003 5.87990 5.93319 6.92186 6.93146 6.95372 6.97828 6.98638 6.99311 7.00624 7.01703 7.04818 7.06372 7.07409 7.14544 14.36097 14.36539 14.37174 14.37231 14.37804 14.38627 14.39087 14.39334 14.39535 14.40081 14.41137 14.44007 14.44388 14.45196 14.46496 14.46823 14.47421 14.50453 14.66307 14.67265 14.67350 14.67954 14.68322 14.69397 15.05776 15.05955 15.06420 15.06673 15.07093 15.08634 49.99620 50.00205 50.01111 50.01298 50.03638 50.07082 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 -0.809227 0.502713 0.298371 0.486846 0.299676 0.290310 -0.870461 0.446270 -0.779038 0.285641 0.424764 0.494126 -0.790160 0.479474 -0.769007 0.301118 -0.783023 0.491608 -0.00000 -0.8519 3.7558 -0.5816 3.8948 -41.8641 -33.4319 -39.8619 7.5004 -1.4385 6.9655 -3.4781 4.9541 -1.4760 7.5004 -1.4385 6.9655 -2.0561 18.7635 -5.4198 -2.7877 4.6213 -6.7078 -5.5504 15.4597 5.0547 18.2715 -917.8370 -444.5021 -184.4549 147.2911 -5.7451 38.2552 35.6171 1.4540 30.7157 -167.7039 -156.6743 -104.1225 -0.3975 -14.4303 -34.8974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940394 RMSD=8.365e-09 Dipole=0.4660911,0.2698687,-1.4345804 Quadrupole=1.8201414,3.4299798,-5.2501212,3.390632,-2.6813845,-5.4571068 PG=C01 [X(H12O6)] 0 -2.0633655281 -1.5120095524 0.2296178698 0 -1.6813583174 -0.7452935817 0.7198859161 0 -3.0136576996 -1.4717781593 0.392974052 0 -0.4178530158 0.706476563 -1.6725702652 0 3.1913135537 0.9866634792 -0.2971004938 0 -0.8402342637 -1.271904303 -2.7239196056 0 -0.8644861176 0.6758214704 1.3906212812 0 -0.0413231914 0.3341602908 1.7991399625 0 1.6313731123 -0.2414424001 2.291620673 0 1.635929361 -1.2005174342 2.3988890674 0 -0.5625253081 1.0584678851 0.5429574732 0 2.0153980218 -0.0818043959 1.3995544716 0 2.4969653449 0.3170333738 -0.2696081147 0 1.6999592524 0.7533966047 -0.6423181922 0 0.1009650757 1.3741551651 -1.1636368228 0 0.0154005439 2.2091188234 -1.6394509222 0 -1.3979042977 -0.6142366816 -2.2904754489 0 -1.6655899692 -1.0211447817 -1.4341488251