Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-solo CONF1 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:-1.1282,-1.1952,1.1151;-.179,-1.0889,1.3174;-1.4497,-.2771,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212888/Gau-26049.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212888/" 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 CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9763 0.9809 1.7412 1.8639 1.7753 0.9622 0.963 1.7142 0.9879 0.9611 0.983 0.9758 0.9619 1.8313 1.7535 0.987 0.9794 1.7615 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 5 5 6 4 4 11 6 6 6 10 10 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 16 18 16 18 18 104.0691 97.5626 95.8293 105.7848 100.846 104.5427 92.904 101.8103 104.2251 103.474 104.2439 95.1189 101.7401 104.0242 101.5396 99.4304 110.9713 106.6397 89.0954 123.5096 124.2251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 13 9 7 1 15 1 1 13 9 7 1 15 2 3 6 10 11 14 16 2 3 6 10 11 14 16 9 7 17 17 15 13 17 9 7 17 17 15 13 17 6 5 2 1 2 10 1 6 5 2 1 2 10 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.0826 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 174.8686 169.9139 167.6018 176.6164 171.9866 171.7257 179.762 183.9427 181.7095 178.0593 179.3595 186.1054 183.5485 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 14 14 3 3 14 14 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 5 14 14 14 4 4 4 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 6 5 6 4 16 4 16 6 16 18 6 16 18 10 16 18 10 16 18 6 10 18 6 10 18 -81.6361 26.9106 -179.8987 -71.352 -67.9322 -172.3899 28.3712 -76.0865 -133.5935 -29.9393 -29.0746 74.5796 -70.5163 36.2713 38.5928 145.3803 -30.9192 79.9323 -147.3205 69.8621 -179.2865 -46.5392 133.9511 43.6641 -97.1305 28.8658 -61.4213 157.7841 124.9308 26.2168 -104.0579 21.3477 -77.3663 152.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.5181741568 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00096 0.00202 0.00256 0.00355 0.00508 0.00603 0.00827 0.01154 0.01240 0.01373 0.01844 0.01962 0.02682 0.03046 0.03350 0.04109 0.04475 0.04651 0.05088 0.05267 0.05490 0.05813 0.05872 0.06126 0.06379 0.06730 0.06901 0.07064 0.07152 0.08037 0.08526 0.08728 0.10171 0.11185 0.14102 0.46806 0.47078 0.48543 0.48853 0.49599 0.50343 0.51221 0.54625 0.54892 0.55067 0.55172 0.55292 -3.78685095e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.85114 1.85548 3.35810 3.50246 3.41681 1.82389 1.82401 3.33242 1.86494 1.82374 1.86094 1.85242 1.82359 3.43057 3.36309 1.86549 1.85557 3.37838 1.82335 1.81776 1.71410 1.73859 1.92626 1.75000 1.83434 1.64634 1.93976 1.83562 1.92264 1.83547 1.66051 1.89210 1.83369 1.85816 1.78045 1.89014 1.86407 1.57291 2.17431 2.13842 2.97405 3.05224 2.91133 2.91272 3.08949 2.98103 3.04688 3.08143 3.22479 3.17774 3.06183 3.07959 3.16585 3.10756 -1.29851 0.62167 -3.03969 -1.11951 -1.33977 3.07736 0.41259 -1.45347 -2.46194 -0.52427 -0.62458 1.31309 -1.62950 0.33126 0.36845 2.32921 -0.50692 1.38068 -2.60853 1.43207 -2.96352 -0.66954 2.39946 0.80598 -1.58576 0.54056 -1.05292 2.83853 2.61876 0.83170 -1.48924 0.62802 -1.15904 2.80321 -0.00003 -0.00002 -0.00005 0.00007 -0.00004 0.00001 0.00006 0.00002 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00006 -0.00000 -0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00010 0.00001 -0.00000 0.00005 0.00005 -0.00002 -0.00006 0.00006 0.00003 0.00002 0.00003 0.00002 -0.00006 0.00003 0.00004 0.00000 -0.00010 -0.00004 0.00007 0.00006 0.00001 -0.00000 0.00005 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00003 -0.00003 0.00007 -0.00002 0.00000 -0.00001 0.00006 -0.00006 0.00008 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00007 -0.00004 0.00008 -0.00008 0.00000 -0.00004 -0.00014 -0.00000 0.00011 0.00000 -0.00003 -0.00010 -0.00001 -0.00005 0.00013 0.00015 0.00001 -0.00034 -0.00008 0.00013 0.00001 -0.00011 -0.00006 0.00001 -0.00005 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00006 -0.00002 -0.00004 0.00005 -0.00043 -0.00043 -0.00047 -0.00047 0.00001 0.00006 -0.00001 0.00003 -0.00006 0.00005 -0.00005 0.00006 0.00074 0.00065 0.00079 0.00070 0.00005 0.00016 -0.00002 -0.00011 -0.00000 -0.00019 -0.00004 0.00028 -0.00007 -0.00005 0.00027 -0.00007 -0.00064 -0.00068 -0.00033 -0.00049 -0.00053 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00006 0.00008 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00007 -0.00004 0.00008 -0.00008 0.00000 -0.00004 -0.00014 -0.00000 0.00011 0.00000 -0.00003 -0.00010 -0.00001 -0.00005 0.00013 0.00015 0.00001 -0.00034 -0.00008 0.00014 0.00001 -0.00011 -0.00006 0.00001 -0.00004 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00006 -0.00002 -0.00004 0.00005 -0.00043 -0.00043 -0.00047 -0.00047 0.00001 0.00006 -0.00001 0.00003 -0.00006 0.00005 -0.00005 0.00006 0.00074 0.00065 0.00079 0.00070 0.00005 0.00016 -0.00002 -0.00011 -0.00000 -0.00019 -0.00004 0.00028 -0.00007 -0.00005 0.00027 -0.00007 -0.00064 -0.00068 -0.00033 -0.00049 -0.00053 -0.00019 1.85114 1.85548 3.35816 3.50240 3.41689 1.82389 1.82401 3.33244 1.86493 1.82373 1.86094 1.85242 1.82359 3.43052 3.36307 1.86549 1.85556 3.37838 1.82335 1.81776 1.71416 1.73856 1.92634 1.74991 1.83435 1.64630 1.93963 1.83562 1.92275 1.83548 1.66048 1.89201 1.83368 1.85811 1.78058 1.89029 1.86408 1.57257 2.17423 2.13855 2.97406 3.05214 2.91127 2.91274 3.08944 2.98101 3.04692 3.08146 3.22481 3.17769 3.06189 3.07956 3.16581 3.10761 -1.29894 0.62123 -3.04017 -1.11999 -1.33975 3.07741 0.41258 -1.45344 -2.46200 -0.52422 -0.62463 1.31315 -1.62876 0.33191 0.36924 2.32991 -0.50687 1.38085 -2.60855 1.43195 -2.96352 -0.66973 2.39941 0.80626 -1.58583 0.54052 -1.05264 2.83846 2.61813 0.83102 -1.48957 0.62753 -1.15957 2.80302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000037 0.001487 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.340572e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9796 0.9819 1.777 1.8534 1.8081 0.9652 0.9652 1.7634 0.9869 0.9651 0.9848 0.9803 0.965 1.8154 1.7797 0.9872 0.9819 1.7878 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 5 5 6 4 4 11 6 6 6 10 10 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 16 18 16 18 18 104.1501 98.2105 99.6141 110.3666 100.2675 105.1002 94.3283 111.1403 105.1734 110.1594 105.1649 95.1401 108.4095 105.0625 106.4647 102.0123 108.297 106.8032 90.1213 124.5787 122.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 13 9 7 1 15 1 1 13 9 7 1 2 3 6 10 11 14 16 2 3 6 10 11 14 9 7 17 17 15 13 17 9 7 17 17 15 13 6 5 2 1 2 10 1 6 5 2 1 2 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.4004 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 174.8806 166.8067 166.8867 177.0145 170.8006 174.5735 176.5527 184.7671 182.0713 175.43 176.4474 181.3896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 14 14 3 3 14 14 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 5 14 14 14 4 4 4 11 11 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 6 5 6 4 16 4 16 6 16 18 6 16 18 10 16 18 10 16 18 6 10 18 6 10 -74.3994 35.6188 -174.1615 -64.1433 -76.763 176.3195 23.6397 -83.2778 -141.0586 -30.0385 -35.7856 75.2345 -93.3634 18.9799 21.1109 133.4541 -29.0443 79.1074 -149.4576 82.0513 -169.797 -38.362 137.4787 46.1791 -90.8572 30.972 -60.3276 162.6361 150.044 47.6529 -85.3271 35.983 -66.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0149459270 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:-1.1283,-1.1953,1.1151;-.179,-1.0889,1.3174;-1.4497,-.277,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; 0.000000 0.976344 0.000000 0.980904 1.543062 0.000000 4.166305 3.704428 3.613745 0.000000 3.092900 3.506239 3.051847 4.893438 0.000000 3.190934 2.953301 3.256404 3.650468 2.152911 0.000000 2.752211 3.112063 1.775326 3.074092 3.575322 3.869849 0.000000 3.179678 3.477043 2.236921 3.240850 4.505102 4.688488 0.961110 0.000000 2.830644 1.863896 3.190415 3.345021 4.560530 3.058465 4.291621 4.590714 0.000000 2.986491 2.147220 3.221774 2.994665 3.987799 2.218644 4.125626 4.586463 0.975786 0.000000 3.065044 3.149495 2.185161 2.165015 3.622738 3.430005 0.983034 1.537716 3.916361 3.617412 0.000000 3.176803 2.265653 3.758911 4.277893 4.828032 3.360629 5.068610 5.406950 0.961871 1.529259 4.766284 0.000000 2.718656 2.970549 2.951073 4.840446 0.962986 1.714185 3.874592 4.745901 3.890286 3.356221 3.859444 4.024030 0.000000 1.741164 2.105317 2.083447 4.522138 1.539229 2.052926 3.315114 4.092882 3.361248 3.035635 3.428031 3.550908 0.986997 0.000000 4.105908 3.806916 3.477667 0.962249 4.251011 3.205491 2.735388 3.131162 3.727384 3.191509 1.753490 4.611120 4.341816 4.157182 0.000000 3.819600 3.452054 3.376251 1.530304 3.667919 2.307435 3.068775 3.646761 3.240912 2.520849 2.172779 4.025232 3.639648 3.576599 0.979368 0.000000 3.667966 3.213431 3.653494 3.064836 3.075818 0.987854 4.080361 4.800983 2.791865 1.831310 3.437124 3.208887 2.692070 2.889630 2.733165 1.761488 0.000000 4.553121 4.087658 4.591268 3.750499 3.573694 1.563848 4.982619 5.721440 3.462670 2.494887 4.307112 3.722629 3.189789 3.593910 3.402836 2.436098 0.962027 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:.2597,-1.7553,.884;.5688,-.9401,1.3235;-.6493,-1.5362,.5874;-1.6545,1.9348,.6063;.678,-1.3634,-2.1553;1.1797,.4922,-1.1859;-2.2095,-1.0106,-.0767;-2.8387,-1.0816,.6464;1.2008,.7282,1.8634;1.1946,1.0803,.9534;-2.0533,-.0449,-.1739;2.128,.5405,2.0378;1.3807,-1.1762,-1.5241;1.0192,-1.4855,-.6594;-1.6753,1.6615,-.316;-.7316,1.6321,-.5763;.9944,1.3984,-.839;1.5528,2.0034,-1.3366; 1.5458310 1.4182507 1.2217763 -19.12909 -19.12432 -19.12405 -19.12356 -19.12142 -19.11135 -1.03007 -1.01858 -1.01387 -1.01328 -1.00183 -0.99235 -0.54604 -0.53323 -0.53052 -0.52844 -0.52707 -0.52214 -0.43210 -0.42105 -0.40618 -0.40072 -0.39521 -0.37811 -0.32992 -0.32540 -0.32456 -0.32332 -0.31890 -0.31302 0.00865 0.05163 0.05427 0.06218 0.08725 0.10547 0.11822 0.12012 0.12207 0.14973 0.15375 0.15830 0.16788 0.17106 0.17720 0.18335 0.18979 0.19921 0.21427 0.22645 0.23617 0.24244 0.25014 0.25732 0.25956 0.26967 0.27811 0.28012 0.29116 0.29607 0.34385 0.35679 0.39321 0.43327 0.44142 0.46756 0.50153 0.51978 0.52614 0.54044 0.54811 0.56637 0.58255 0.59688 0.62211 0.62578 0.65201 0.66203 0.90851 0.93502 0.94677 0.95765 0.97748 1.00703 1.01715 1.02474 1.04267 1.05182 1.06409 1.06977 1.07348 1.07534 1.08699 1.09516 1.10671 1.11921 1.20573 1.23769 1.25697 1.26171 1.29387 1.29558 1.31322 1.33104 1.34856 1.36517 1.38383 1.41754 1.41996 1.43770 1.46202 1.49041 1.49713 1.53131 1.56792 1.58969 1.61865 1.62895 1.65624 1.66464 1.69314 1.71708 1.73919 1.78595 1.79831 1.82093 2.02098 2.02858 2.03841 2.04327 2.07170 2.23347 2.28207 2.31614 2.36033 2.36813 2.40961 2.45549 2.54847 2.59929 2.62099 2.64640 2.65776 2.70498 2.71267 2.74239 2.75778 2.76063 2.80738 2.83778 3.07129 3.07583 3.08360 3.09962 3.10399 3.12619 3.13965 3.14416 3.15686 3.18349 3.18679 3.21597 3.30429 3.31297 3.32411 3.33333 3.34688 3.36008 3.68856 3.69959 3.71144 3.71606 3.75393 3.76307 3.90136 3.91270 3.91526 3.92239 3.93400 3.95617 5.00088 5.00688 5.01270 5.01984 5.03176 5.06023 5.35655 5.38308 5.41133 5.42666 5.46698 5.47571 5.64012 5.66051 5.67386 5.68668 5.69835 5.75418 49.87860 49.89300 49.89473 49.91750 49.93383 49.97791 1-A. 1.2034 3.8187 -0.1229 4.0057 -37.0060 -47.2478 -40.3173 8.5686 -5.2875 0.4213 4.5177 -5.7241 1.2064 8.5686 -5.2875 0.4213 6.1601 26.8148 -20.4837 5.6090 10.0606 36.7695 2.0875 1.3363 -8.7354 -11.3413 -484.5078 -508.5710 -340.2015 58.8795 -16.3686 41.4463 14.7817 1.9051 -4.6426 -179.8685 -127.2518 -140.5342 -22.5671 -34.4789 17.2865 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; 0.000000 0.979582 0.000000 0.981879 1.547233 0.000000 4.498828 4.098698 3.919556 0.000000 3.193310 3.616662 3.270532 5.127187 0.000000 3.252252 3.005614 3.397338 3.787092 2.283549 0.000000 2.785312 3.141439 1.808098 3.216586 3.952440 4.113005 0.000000 3.274076 3.538451 2.327053 3.396665 4.892315 4.909498 0.965079 0.000000 2.822898 1.853422 3.164169 3.709495 4.676879 3.087216 4.259524 4.536356 0.000000 3.002909 2.161092 3.261031 3.329654 4.114976 2.239481 4.197410 4.634580 0.980258 0.000000 3.082506 3.186256 2.207651 2.276768 3.905911 3.618012 0.984765 1.547999 3.909756 3.697962 0.000000 3.320305 2.378339 3.862590 4.614274 5.096695 3.502501 5.139327 5.428078 0.965003 1.545097 4.838834 0.000000 2.755861 3.005682 3.072085 5.012574 0.965227 1.763440 4.104213 4.984086 3.935483 3.398972 4.007080 4.247263 0.000000 1.777033 2.148166 2.169042 4.729668 1.550713 2.096704 3.456802 4.264805 3.411068 3.082184 3.498868 3.793371 0.987177 0.000000 4.117120 3.873327 3.506190 0.965163 4.291844 3.190805 2.762395 3.192305 3.811596 3.296035 1.779672 4.713053 4.290657 4.089403 0.000000 3.801765 3.458772 3.401669 1.545409 3.762592 2.297348 3.161277 3.728562 3.239778 2.550577 2.263179 4.059504 3.619787 3.524877 0.981925 0.000000 3.689537 3.226045 3.746208 3.184771 3.218002 0.986881 4.273897 4.959629 2.777090 1.815381 3.605363 3.253472 2.733172 2.911822 2.766500 1.787761 0.000000 4.594099 4.116929 4.696487 3.778080 3.717944 1.566993 5.182017 5.876690 3.470024 2.492954 4.469859 3.780101 3.259403 3.645010 3.405556 2.445783 0.964877 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:.0781,-1.8649,.6655;.433,-1.1445,1.2265;-.8222,-1.5579,.4218;-1.6855,2.2653,.3992;.8582,-1.2249,-2.3641;1.3748,.5724,-1.0536;-2.3809,-.8296,-.1341;-3.0327,-.8477,.5774;1.0846,.401,2.0152;1.2354,.8611,1.1628;-2.1146,.1151,-.2141;1.9646,.2588,2.3846;1.4411,-1.1014,-1.6047;.9434,-1.4678,-.8349;-1.51,1.7769,-.4146;-.5316,1.7125,-.4676;1.2289,1.4174,-.5652;1.8434,2.0629,-.9349; 1.5217626 1.3549816 1.1846170 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= 2.94D-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 4.73449770e-01 1.50240213e+00 -4.83461407e-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 -0.001360690 -0.002564660 0.000740094 0.002424019 -0.000063402 0.000947587 -0.001122874 0.001927570 -0.000195400 0.001973396 0.001172990 0.002968618 -0.002148404 0.000655128 -0.002182766 -0.000316637 -0.000820313 -0.000677678 -0.002101451 -0.001952526 -0.001948882 -0.001580278 0.001995677 0.003706239 -0.001365079 0.001597710 0.002510853 0.000090048 0.001560242 -0.003662961 0.001708629 0.000951366 -0.001114377 0.001733773 -0.003340886 0.001013057 0.000755308 -0.001533010 -0.000896455 -0.000601812 -0.000015048 0.001463550 -0.001865264 0.002111988 -0.001363520 0.001256846 -0.002665435 -0.001366970 0.000456528 0.001099856 0.001989885 0.002063945 -0.000117248 -0.001930873 0.003706239 0.001747680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877900780654 -458.877901388283 -0.000000607629 -458.877901392093 -0.000000003810 -458.877901394073 -0.000000001980 -458.877901394313 -0.000000000241 -458.877901394307 0.000000000006 -458.877901394 6 4.572885034564e+02 -1.674455932728e+03 4.636455993757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9372.500S Fri Sep 30 02:47:27 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 -0.787024 0.386370 0.410898 0.299302 0.309869 0.426001 -0.769711 0.321849 -0.717307 0.403358 0.438475 0.314457 -0.709949 0.395337 -0.692606 0.403162 -0.779687 0.347206 -0.00000 -19.13161 -19.12467 -19.12386 -19.12364 -19.12197 -19.11153 -1.02785 -1.01587 -1.01219 -1.01075 -1.00138 -0.99148 -0.54770 -0.53382 -0.53140 -0.52834 -0.52627 -0.51953 -0.42962 -0.42128 -0.40380 -0.39723 -0.39283 -0.37630 -0.33177 -0.32509 -0.32465 -0.32285 -0.31848 -0.31316 0.00854 0.05000 0.05522 0.06025 0.08595 0.10548 0.11812 0.12003 0.12253 0.14611 0.15222 0.15499 0.16467 0.16971 0.17644 0.18061 0.18913 0.20667 0.20963 0.21642 0.22920 0.24262 0.24653 0.25560 0.26202 0.27141 0.27463 0.27805 0.28618 0.28937 0.33824 0.35913 0.37721 0.41656 0.43604 0.46111 0.49051 0.51782 0.52727 0.53121 0.54414 0.56784 0.57017 0.59618 0.61344 0.62323 0.64140 0.65277 0.92205 0.94040 0.94913 0.96623 0.98912 1.00555 1.01190 1.02539 1.03695 1.04908 1.05599 1.06595 1.06998 1.07586 1.07843 1.09313 1.10612 1.11897 1.22933 1.24051 1.24864 1.25718 1.27724 1.29305 1.30497 1.32167 1.32632 1.34910 1.36995 1.39838 1.40631 1.41602 1.45500 1.46774 1.48493 1.53567 1.57709 1.58873 1.62140 1.62881 1.64870 1.66456 1.68451 1.70616 1.73293 1.78190 1.80113 1.82787 2.02071 2.02494 2.03207 2.03790 2.06293 2.22500 2.26793 2.29484 2.31918 2.34616 2.37992 2.43037 2.54481 2.56963 2.58731 2.60068 2.60770 2.68709 2.70729 2.71447 2.73978 2.75128 2.77686 2.83014 3.06533 3.07698 3.08343 3.08938 3.09960 3.12625 3.12980 3.14091 3.14698 3.16630 3.17820 3.20437 3.29334 3.30992 3.31178 3.32207 3.33423 3.35607 3.68936 3.69141 3.70594 3.70882 3.74121 3.74395 3.89270 3.90416 3.90592 3.91520 3.92533 3.94250 4.99393 4.99816 5.00524 5.01803 5.02446 5.04785 5.34376 5.37459 5.39743 5.40635 5.45844 5.46690 5.63448 5.64721 5.65767 5.67621 5.69527 5.73567 49.87042 49.88107 49.88634 49.90897 49.92800 49.96004 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 -0.783099 0.384661 0.408941 0.306883 0.315210 0.406920 -0.757388 0.322317 -0.727456 0.400326 0.427737 0.323031 -0.720321 0.397156 -0.713397 0.408566 -0.748214 0.348125 0.00000 5.87759512e-01 1.93223071e+00 2.31320628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4939 4.9112 0.5880 5.1670 -34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110 5.0052 -5.5602 0.5550 6.4509 -4.1301 2.1110 -1.5309 39.7484 -16.5192 5.1400 18.1879 39.2312 10.6936 -3.5412 -2.7761 -11.8804 -491.7847 -497.1543 -322.6354 46.1594 -22.4725 28.3304 26.9794 16.7404 6.8967 -163.4885 -130.1818 -143.0257 -22.1780 -30.3979 13.5155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779014 5.128E-9 5.359E-5 2.0419533,-4.2297536,2.1878003,-3.6598902,-1.4860749,4.6283155 C01 [X(H12O6)] 1.8821535 0.6244563 -0.4472567 -0.000000557 0.000010791 -0.000040133 -0.000105547 0.000007532 0.000039930 -0.000018172 0.000012297 -0.000007649 0.000002586 0.000019462 -0.000001088 -0.000067562 0.000051311 0.000019114 0.000046562 -0.000016297 0.000092302 -0.000040970 0.000020479 -0.000062406 0.000060455 -0.000051477 0.000078026 0.000003550 0.000100617 -0.000002793 -0.000027720 -0.000155735 -0.000064971 -0.000032347 -0.000016690 0.000039817 0.000039531 -0.000007646 -0.000030926 0.000068904 -0.000040199 -0.000043502 0.000021664 -0.000032521 0.000090733 -0.000006639 -0.000014082 -0.000010890 0.000031140 0.000025794 -0.000100161 0.000055419 0.000090815 0.000090538 -0.000030298 -0.000004453 -0.000085938 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; Gaussian 16 GINC-CIBELES2-070 LAMSABHI Optimization 6Agua-solo CONF1 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; Optimization 6Agua-solo CONF1 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/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 9 9 10 11 13 15 16 17 2 3 14 9 7 15 13 13 17 8 11 10 12 17 15 14 16 17 18 0.9796 0.9819 1.777 1.8534 1.8081 0.9652 0.9652 1.7634 0.9869 0.9651 0.9848 0.9803 0.965 1.8154 1.7797 0.9872 0.9819 1.7878 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 5 5 6 4 4 11 6 6 6 10 10 16 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 16 18 16 18 18 104.1501 98.2105 99.6141 110.3666 100.2675 105.1002 94.3283 111.1403 105.1734 110.1594 105.1649 95.1401 108.4095 105.0625 106.4647 102.0123 108.297 106.8032 90.1213 124.5787 122.5222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 13 9 7 1 15 1 1 13 9 7 1 15 2 3 6 10 11 14 16 2 3 6 10 11 14 16 9 7 17 17 15 13 17 9 7 17 17 15 13 17 6 5 2 1 2 10 1 6 5 2 1 2 10 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.4004 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 174.8806 166.8067 166.8867 177.0145 170.8006 174.5735 176.5527 184.7671 182.0713 175.43 176.4474 181.3896 178.0499 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 14 14 3 3 14 14 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 5 14 14 14 4 4 4 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 6 5 6 4 16 4 16 6 16 18 6 16 18 10 16 18 10 16 18 6 10 18 6 10 18 -74.3994 35.6188 -174.1615 -64.1433 -76.763 176.3195 23.6397 -83.2778 -141.0586 -30.0385 -35.7856 75.2345 -93.3634 18.9799 21.1109 133.4541 -29.0443 79.1074 -149.4576 82.0513 -169.797 -38.362 137.4787 46.1791 -90.8572 30.972 -60.3276 162.6361 150.044 47.6529 -85.3271 35.983 -66.4081 160.6119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00003 0.00060 0.00114 0.00129 0.00175 0.00218 0.00292 0.00341 0.00421 0.00475 0.00570 0.00697 0.00846 0.00902 0.00950 0.01089 0.01155 0.01222 0.01262 0.01275 0.01390 0.01422 0.01580 0.01621 0.01641 0.01706 0.01782 0.01833 0.01975 0.02220 0.04486 0.05128 0.05533 0.06119 0.06309 0.06840 0.41971 0.42379 0.43666 0.44538 0.45275 0.46120 0.46793 0.52602 0.52655 0.52716 0.52732 0.52780 Angle between NR and scaled steps= 8.41 degrees. Angle between quadratic step and forces= 71.97 degrees. 1 2 3 0.03965064 0.00135064 0.00000064 0.00115034 0.00018715 0.00018715 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.85114 1.85548 3.35810 3.50246 3.41681 1.82389 1.82401 3.33242 1.86494 1.82374 1.86094 1.85242 1.82359 3.43057 3.36309 1.86549 1.85557 3.37838 1.82335 1.81776 1.71410 1.73859 1.92626 1.75000 1.83434 1.64634 1.93976 1.83562 1.92264 1.83547 1.66051 1.89210 1.83369 1.85816 1.78045 1.89014 1.86407 1.57291 2.17431 2.13842 2.97405 3.05224 2.91133 2.91272 3.08949 2.98103 3.04688 3.08143 3.22479 3.17774 3.06183 3.07959 3.16585 3.10756 -1.29851 0.62167 -3.03969 -1.11951 -1.33977 3.07736 0.41259 -1.45347 -2.46194 -0.52427 -0.62458 1.31309 -1.62950 0.33126 0.36845 2.32921 -0.50692 1.38068 -2.60853 1.43207 -2.96352 -0.66954 2.39946 0.80598 -1.58576 0.54056 -1.05292 2.83853 2.61876 0.83170 -1.48924 0.62802 -1.15904 2.80321 -0.00003 -0.00002 -0.00005 0.00007 -0.00004 0.00001 0.00006 0.00002 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00006 -0.00000 -0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00010 0.00001 -0.00000 0.00005 0.00005 -0.00002 -0.00006 0.00006 0.00003 0.00002 0.00003 0.00002 -0.00006 0.00003 0.00004 0.00000 -0.00010 -0.00004 0.00007 0.00006 0.00001 -0.00000 0.00005 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00003 -0.00003 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00035 -0.00542 0.00336 0.00038 -0.00000 0.00010 -0.00231 0.00024 0.00019 0.00001 0.00008 0.00003 -0.00295 0.00161 0.00043 0.00033 -0.00183 0.00016 -0.00149 -0.00441 0.01175 -0.04632 -0.00082 -0.00187 0.00416 0.00416 -0.00009 -0.00223 -0.00004 0.00170 -0.00186 0.00007 0.01088 -0.01252 -0.01508 -0.00147 0.02948 0.00585 -0.00805 -0.00431 0.02250 0.00598 0.00017 0.00693 -0.00037 -0.00187 -0.00425 0.00316 0.00377 -0.00623 0.00340 -0.00137 0.00297 0.07852 0.05937 0.07795 0.05880 -0.00874 -0.01069 0.00167 -0.00028 -0.00666 -0.00827 -0.00744 -0.00904 -0.08423 -0.07786 -0.13561 -0.12924 -0.00623 -0.01765 0.00275 0.00032 -0.01110 0.00930 0.01108 -0.01634 0.01109 0.01015 -0.01727 0.01017 0.05775 0.06320 0.03403 0.05467 0.06013 0.03095 -0.00015 0.00035 -0.00541 0.00338 0.00038 -0.00000 0.00010 -0.00233 0.00022 0.00019 0.00000 0.00010 0.00003 -0.00294 0.00160 0.00043 0.00032 -0.00184 0.00016 -0.00161 -0.00426 0.01158 -0.04618 -0.00156 -0.00231 0.00409 0.00422 -0.00008 -0.00229 -0.00000 0.00160 -0.00172 0.00018 0.01035 -0.01236 -0.01518 -0.00160 0.02929 0.00583 -0.00823 -0.00442 0.02218 0.00592 0.00006 0.00633 -0.00037 -0.00245 -0.00443 0.00370 0.00393 -0.00637 0.00343 -0.00119 0.00303 0.07821 0.05938 0.07779 0.05896 -0.00865 -0.01062 0.00162 -0.00035 -0.00661 -0.00833 -0.00755 -0.00927 -0.08415 -0.07799 -0.13563 -0.12946 -0.00624 -0.01794 0.00277 0.00038 -0.01132 0.00940 0.01097 -0.01628 0.01109 0.01009 -0.01716 0.01021 0.05755 0.06326 0.03406 0.05458 0.06029 0.03109 1.85099 1.85583 3.35269 3.50584 3.41719 1.82389 1.82412 3.33009 1.86516 1.82392 1.86094 1.85252 1.82362 3.42763 3.36469 1.86593 1.85589 3.37654 1.82351 1.81615 1.70984 1.75017 1.88008 1.74844 1.83204 1.65043 1.94399 1.83555 1.92036 1.83547 1.66211 1.89038 1.83386 1.86851 1.76809 1.87496 1.86247 1.60220 2.18014 2.13018 2.96963 3.07442 2.91725 2.91278 3.09582 2.98066 3.04443 3.07699 3.22849 3.18168 3.05546 3.08302 3.16466 3.11058 -1.22030 0.68105 -2.96190 -1.06055 -1.34841 3.06674 0.41421 -1.45382 -2.46855 -0.53260 -0.63213 1.30382 -1.71365 0.25328 0.23282 2.19975 -0.51316 1.36274 -2.60575 1.43245 -2.97484 -0.66015 2.41042 0.78970 -1.57467 0.55065 -1.07007 2.84875 2.67632 0.89496 -1.45518 0.68261 -1.09875 2.83430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000037 0.163758 0.039411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.564903e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.6503076909 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) -0.0142819103 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979582 0.000000 0.981879 1.547233 0.000000 4.498828 4.098698 3.919556 0.000000 3.193310 3.616662 3.270532 5.127187 0.000000 3.252252 3.005614 3.397338 3.787092 2.283549 0.000000 2.785312 3.141439 1.808098 3.216586 3.952440 4.113005 0.000000 3.274076 3.538451 2.327053 3.396665 4.892315 4.909498 0.965079 0.000000 2.822898 1.853422 3.164169 3.709495 4.676879 3.087216 4.259524 4.536356 0.000000 3.002909 2.161092 3.261031 3.329654 4.114976 2.239481 4.197410 4.634580 0.980258 0.000000 3.082506 3.186256 2.207651 2.276768 3.905911 3.618012 0.984765 1.547999 3.909756 3.697962 0.000000 3.320305 2.378339 3.862590 4.614274 5.096695 3.502501 5.139327 5.428078 0.965003 1.545097 4.838834 0.000000 2.755861 3.005682 3.072085 5.012574 0.965227 1.763440 4.104213 4.984086 3.935483 3.398972 4.007080 4.247263 0.000000 1.777033 2.148166 2.169042 4.729668 1.550713 2.096704 3.456802 4.264805 3.411068 3.082184 3.498868 3.793371 0.987177 0.000000 4.117120 3.873327 3.506190 0.965163 4.291844 3.190805 2.762395 3.192305 3.811596 3.296035 1.779672 4.713053 4.290657 4.089403 0.000000 3.801765 3.458772 3.401669 1.545409 3.762592 2.297348 3.161277 3.728562 3.239778 2.550577 2.263179 4.059504 3.619787 3.524877 0.981925 0.000000 3.689537 3.226045 3.746208 3.184771 3.218002 0.986881 4.273897 4.959629 2.777090 1.815381 3.605363 3.253472 2.733172 2.911822 2.766500 1.787761 0.000000 4.594099 4.116929 4.696487 3.778080 3.717944 1.566993 5.182017 5.876690 3.470024 2.492954 4.469859 3.780101 3.259403 3.645010 3.405556 2.445783 0.964877 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:.0781,-1.8649,.6655;.433,-1.1445,1.2265;-.8222,-1.5579,.4218;-1.6855,2.2653,.3992;.8582,-1.2249,-2.3641;1.3748,.5724,-1.0536;-2.3809,-.8296,-.1341;-3.0327,-.8477,.5774;1.0846,.401,2.0152;1.2354,.8611,1.1628;-2.1146,.1151,-.2141;1.9646,.2588,2.3846;1.4411,-1.1014,-1.6047;.9434,-1.4678,-.8349;-1.51,1.7769,-.4146;-.5316,1.7125,-.4676;1.2289,1.4174,-.5652;1.8434,2.0629,-.9349; 1.5217626 1.3549816 1.1846170 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.94D-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 -458.877901394313 -458.877901394 1 4.572885022653e+02 -1.674455924623e+03 4.636455924619e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.50D+01 1.09D+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= 8.94D-01 1.58D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.75D-03 1.44D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.92D-05 5.50D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.45D-08 2.33D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 5.22D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.17D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.164 1.336 64.954 -0.371 -0.056 64.122 60.069 1.581 59.640 -0.536 0.130 60.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1514.700S Fri Sep 30 02:51:01 2022 -19.13161 -19.12467 -19.12386 -19.12364 -19.12197 -19.11153 -1.02785 -1.01587 -1.01219 -1.01075 -1.00138 -0.99148 -0.54770 -0.53382 -0.53140 -0.52834 -0.52627 -0.51953 -0.42962 -0.42128 -0.40380 -0.39723 -0.39283 -0.37630 -0.33177 -0.32509 -0.32465 -0.32285 -0.31848 -0.31316 0.00854 0.05000 0.05522 0.06025 0.08595 0.10548 0.11812 0.12003 0.12253 0.14611 0.15222 0.15499 0.16467 0.16971 0.17644 0.18061 0.18913 0.20667 0.20963 0.21642 0.22920 0.24262 0.24653 0.25560 0.26202 0.27141 0.27463 0.27805 0.28618 0.28937 0.33824 0.35913 0.37721 0.41656 0.43604 0.46111 0.49051 0.51782 0.52727 0.53121 0.54414 0.56784 0.57017 0.59618 0.61344 0.62323 0.64140 0.65277 0.92205 0.94040 0.94913 0.96623 0.98912 1.00555 1.01190 1.02539 1.03695 1.04908 1.05599 1.06595 1.06998 1.07586 1.07843 1.09313 1.10612 1.11897 1.22933 1.24051 1.24864 1.25718 1.27724 1.29305 1.30497 1.32167 1.32632 1.34910 1.36995 1.39838 1.40631 1.41602 1.45500 1.46774 1.48493 1.53567 1.57709 1.58873 1.62140 1.62881 1.64870 1.66456 1.68451 1.70616 1.73293 1.78190 1.80113 1.82787 2.02071 2.02494 2.03207 2.03790 2.06293 2.22500 2.26793 2.29484 2.31918 2.34616 2.37992 2.43037 2.54481 2.56963 2.58731 2.60068 2.60770 2.68709 2.70729 2.71447 2.73978 2.75128 2.77686 2.83014 3.06533 3.07698 3.08343 3.08938 3.09960 3.12625 3.12980 3.14091 3.14698 3.16630 3.17820 3.20437 3.29334 3.30992 3.31178 3.32207 3.33423 3.35607 3.68936 3.69141 3.70594 3.70882 3.74121 3.74395 3.89270 3.90416 3.90592 3.91520 3.92533 3.94250 4.99393 4.99816 5.00524 5.01803 5.02446 5.04785 5.34376 5.37459 5.39743 5.40635 5.45844 5.46690 5.63448 5.64721 5.65767 5.67621 5.69527 5.73567 49.87042 49.88107 49.88634 49.90897 49.92800 49.96004 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 -0.783099 0.384661 0.408941 0.306883 0.315210 0.406920 -0.757388 0.322317 -0.727456 0.400326 0.427737 0.323031 -0.720321 0.397156 -0.713397 0.408566 -0.748214 0.348125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.010504 -0.007334 -0.004099 -0.007955 0.002053 0.006831 0.00000 5.87759549e-01 1.93223073e+00 2.31320574e-01 6.41643318e+01 1.33649752e+00 6.49544271e+01 -3.71207065e-01 -5.58809398e-02 6.41216498e+01 -18.2277 -11.2451 -0.0011 -0.0008 0.0010 7.1211 9.7839 33.9195 42.6509 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 8.4391 33.7812 42.5847 62.9566 87.5769 182.8790 191.6814 196.6248 198.7878 204.6367 219.9027 235.3253 245.1032 248.7494 267.2235 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0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.555314e+06 5.744539 13.227290 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4939 4.9112 0.5880 5.1670 -34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110 5.0052 -5.5602 0.5550 6.4509 -4.1301 2.1110 -1.5309 39.7484 -16.5192 5.1400 18.1879 39.2312 10.6936 -3.5412 -2.7761 -11.8804 -491.7848 -497.1544 -322.6354 46.1594 -22.4725 28.3304 26.9794 16.7404 6.8967 -163.4885 -130.1818 -143.0257 -22.1780 -30.3979 13.5155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779014 8.115E-10 5.359E-5 0.1451664 0.1608004 -458.717101 -458.7161568 -458.7761518 2.0419531,-4.2297535,2.1878004,-3.6598903,-1.4860751,4.6283155 C01 [X(H12O6)] 1.8821535 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-0.000040972 0.000020481 -0.000062402 0.000060455 -0.000051478 0.000078022 0.000003549 0.000100618 -0.000002793 -0.000027720 -0.000155734 -0.000064972 -0.000032344 -0.000016690 0.000039817 0.000039532 -0.000007647 -0.000030926 0.000068895 -0.000040190 -0.000043495 0.000021666 -0.000032524 0.000090716 -0.000006637 -0.000014091 -0.000010890 0.000031137 0.000025805 -0.000100160 0.000055419 0.000090815 0.000090538 -0.000030298 -0.000004453 -0.000085939 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; Gaussian 16 30-Sep-2022 Gaussian 16 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; 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 CONF1 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 30 294.6503076909 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) -0.0142819103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979582 0.000000 0.981879 1.547233 0.000000 4.498828 4.098698 3.919556 0.000000 3.193310 3.616662 3.270532 5.127187 0.000000 3.252252 3.005614 3.397338 3.787092 2.283549 0.000000 2.785312 3.141439 1.808098 3.216586 3.952440 4.113005 0.000000 3.274076 3.538451 2.327053 3.396665 4.892315 4.909498 0.965079 0.000000 2.822898 1.853422 3.164169 3.709495 4.676879 3.087216 4.259524 4.536356 0.000000 3.002909 2.161092 3.261031 3.329654 4.114976 2.239481 4.197410 4.634580 0.980258 0.000000 3.082506 3.186256 2.207651 2.276768 3.905911 3.618012 0.984765 1.547999 3.909756 3.697962 0.000000 3.320305 2.378339 3.862590 4.614274 5.096695 3.502501 5.139327 5.428078 0.965003 1.545097 4.838834 0.000000 2.755861 3.005682 3.072085 5.012574 0.965227 1.763440 4.104213 4.984086 3.935483 3.398972 4.007080 4.247263 0.000000 1.777033 2.148166 2.169042 4.729668 1.550713 2.096704 3.456802 4.264805 3.411068 3.082184 3.498868 3.793371 0.987177 0.000000 4.117120 3.873327 3.506190 0.965163 4.291844 3.190805 2.762395 3.192305 3.811596 3.296035 1.779672 4.713053 4.290657 4.089403 0.000000 3.801765 3.458772 3.401669 1.545409 3.762592 2.297348 3.161277 3.728562 3.239778 2.550577 2.263179 4.059504 3.619787 3.524877 0.981925 0.000000 3.689537 3.226045 3.746208 3.184771 3.218002 0.986881 4.273897 4.959629 2.777090 1.815381 3.605363 3.253472 2.733172 2.911822 2.766500 1.787761 0.000000 4.594099 4.116929 4.696487 3.778080 3.717944 1.566993 5.182017 5.876690 3.470024 2.492954 4.469859 3.780101 3.259403 3.645010 3.405556 2.445783 0.964877 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:.0781,-1.8649,.6655;.433,-1.1445,1.2265;-.8222,-1.5579,.4218;-1.6855,2.2653,.3992;.8582,-1.2249,-2.3641;1.3748,.5724,-1.0536;-2.3809,-.8296,-.1341;-3.0327,-.8477,.5774;1.0846,.401,2.0152;1.2354,.8611,1.1628;-2.1146,.1151,-.2141;1.9646,.2588,2.3846;1.4411,-1.1014,-1.6047;.9434,-1.4678,-.8349;-1.51,1.7769,-.4146;-.5316,1.7125,-.4676;1.2289,1.4174,-.5652;1.8434,2.0629,-.9349; 1.5217626 1.3549816 1.1846170 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.94D-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 -458.877901394310 -458.877901394 1 4.572885040529e+02 -1.674455925164e+03 4.636455912154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.400S Fri Sep 30 02:51:06 2022 -19.13161 -19.12467 -19.12386 -19.12364 -19.12197 -19.11153 -1.02785 -1.01587 -1.01219 -1.01075 -1.00138 -0.99148 -0.54770 -0.53382 -0.53140 -0.52834 -0.52627 -0.51953 -0.42962 -0.42128 -0.40380 -0.39723 -0.39283 -0.37630 -0.33177 -0.32509 -0.32465 -0.32285 -0.31848 -0.31316 0.00854 0.05000 0.05522 0.06025 0.08595 0.10548 0.11812 0.12003 0.12253 0.14611 0.15222 0.15499 0.16467 0.16971 0.17644 0.18061 0.18913 0.20667 0.20963 0.21642 0.22920 0.24262 0.24653 0.25560 0.26202 0.27141 0.27463 0.27805 0.28618 0.28937 0.33824 0.35913 0.37721 0.41656 0.43604 0.46111 0.49051 0.51782 0.52727 0.53121 0.54414 0.56784 0.57017 0.59618 0.61344 0.62323 0.64140 0.65277 0.92205 0.94040 0.94913 0.96623 0.98912 1.00554 1.01190 1.02539 1.03695 1.04908 1.05599 1.06595 1.06998 1.07586 1.07843 1.09313 1.10612 1.11897 1.22933 1.24051 1.24864 1.25718 1.27724 1.29305 1.30497 1.32167 1.32632 1.34910 1.36995 1.39838 1.40631 1.41602 1.45500 1.46774 1.48493 1.53567 1.57709 1.58873 1.62140 1.62881 1.64870 1.66456 1.68451 1.70616 1.73293 1.78190 1.80113 1.82787 2.02071 2.02494 2.03207 2.03790 2.06293 2.22500 2.26793 2.29484 2.31918 2.34616 2.37992 2.43037 2.54481 2.56963 2.58731 2.60068 2.60770 2.68709 2.70729 2.71447 2.73978 2.75128 2.77686 2.83014 3.06533 3.07698 3.08343 3.08938 3.09960 3.12625 3.12980 3.14091 3.14698 3.16630 3.17820 3.20437 3.29334 3.30992 3.31178 3.32207 3.33423 3.35607 3.68936 3.69141 3.70594 3.70882 3.74121 3.74395 3.89270 3.90416 3.90592 3.91520 3.92533 3.94250 4.99393 4.99816 5.00524 5.01803 5.02446 5.04785 5.34376 5.37459 5.39743 5.40635 5.45844 5.46690 5.63448 5.64721 5.65767 5.67621 5.69527 5.73567 49.87042 49.88107 49.88634 49.90897 49.92800 49.96004 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 -0.783099 0.384661 0.408941 0.306883 0.315210 0.406920 -0.757388 0.322317 -0.727456 0.400326 0.427737 0.323031 -0.720321 0.397156 -0.713397 0.408566 -0.748214 0.348125 -0.00000 1.4939 4.9112 0.5880 5.1670 -34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110 5.0052 -5.5602 0.5550 6.4509 -4.1301 2.1110 -1.5309 39.7484 -16.5192 5.1400 18.1879 39.2312 10.6936 -3.5412 -2.7761 -11.8804 -491.7847 -497.1543 -322.6354 46.1594 -22.4725 28.3304 26.9794 16.7404 6.8967 -163.4885 -130.1818 -143.0257 -22.1780 -30.3979 13.5155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779014 RMSD=5.869e-10 Dipole=1.8821535,0.6244564,-0.4472567 Quadrupole=2.0419535,-4.2297539,2.1878004,-3.65989,-1.486075,4.6283153 PG=C01 [X(H12O6)] 0 -1.182166967 -1.229130594 1.0512258698 0 -0.2320601185 -1.1587794134 1.2791030776 0 -1.4928056873 -0.2979984919 1.0271004667 0 1.022811805 2.6238866187 0.3219912258 0 -1.4372726144 -1.1470226097 -2.1308186339 0 0.7125707972 -0.6642913637 -1.5310341206 0 -1.9288083681 1.443682277 0.813399852 0 -2.0039084262 1.8788511756 1.6715175564 0 1.5937315373 -0.8729575725 1.4203919135 0 1.7040824693 -0.6316501453 0.4767292997 0 -1.0923174799 1.7874951795 0.4237372746 0 2.0693233207 -1.7060400151 1.5253519272 0 -0.7589607528 -1.6296564236 -1.6423307748 0 -1.0037431079 -1.5277168096 -0.6914318185 0 0.4255216545 2.2892784694 -0.3583182312 0 0.8514176312 1.469471447 -0.6910431503 0 1.4780346616 -0.1097852762 -1.2472687619 0 2.1495785515 -0.1881058155 -1.9356594155 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; 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 CONF1 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 30 294.6503076909 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) -0.0142819103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979582 0.000000 0.981879 1.547233 0.000000 4.498828 4.098698 3.919556 0.000000 3.193310 3.616662 3.270532 5.127187 0.000000 3.252252 3.005614 3.397338 3.787092 2.283549 0.000000 2.785312 3.141439 1.808098 3.216586 3.952440 4.113005 0.000000 3.274076 3.538451 2.327053 3.396665 4.892315 4.909498 0.965079 0.000000 2.822898 1.853422 3.164169 3.709495 4.676879 3.087216 4.259524 4.536356 0.000000 3.002909 2.161092 3.261031 3.329654 4.114976 2.239481 4.197410 4.634580 0.980258 0.000000 3.082506 3.186256 2.207651 2.276768 3.905911 3.618012 0.984765 1.547999 3.909756 3.697962 0.000000 3.320305 2.378339 3.862590 4.614274 5.096695 3.502501 5.139327 5.428078 0.965003 1.545097 4.838834 0.000000 2.755861 3.005682 3.072085 5.012574 0.965227 1.763440 4.104213 4.984086 3.935483 3.398972 4.007080 4.247263 0.000000 1.777033 2.148166 2.169042 4.729668 1.550713 2.096704 3.456802 4.264805 3.411068 3.082184 3.498868 3.793371 0.987177 0.000000 4.117120 3.873327 3.506190 0.965163 4.291844 3.190805 2.762395 3.192305 3.811596 3.296035 1.779672 4.713053 4.290657 4.089403 0.000000 3.801765 3.458772 3.401669 1.545409 3.762592 2.297348 3.161277 3.728562 3.239778 2.550577 2.263179 4.059504 3.619787 3.524877 0.981925 0.000000 3.689537 3.226045 3.746208 3.184771 3.218002 0.986881 4.273897 4.959629 2.777090 1.815381 3.605363 3.253472 2.733172 2.911822 2.766500 1.787761 0.000000 4.594099 4.116929 4.696487 3.778080 3.717944 1.566993 5.182017 5.876690 3.470024 2.492954 4.469859 3.780101 3.259403 3.645010 3.405556 2.445783 0.964877 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:.0781,-1.8649,.6655;.433,-1.1445,1.2265;-.8222,-1.5579,.4218;-1.6855,2.2653,.3992;.8582,-1.2249,-2.3641;1.3748,.5724,-1.0536;-2.3809,-.8296,-.1341;-3.0327,-.8477,.5774;1.0846,.401,2.0152;1.2354,.8611,1.1628;-2.1146,.1151,-.2141;1.9646,.2588,2.3846;1.4411,-1.1014,-1.6047;.9434,-1.4678,-.8349;-1.51,1.7769,-.4146;-.5316,1.7125,-.4676;1.2289,1.4174,-.5652;1.8434,2.0629,-.9349; 1.5217626 1.3549816 1.1846170 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.94D-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 -458.877901394310 -458.877901394 1 4.572885040529e+02 -1.674455925164e+03 4.636455912154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8487 157.97 0.0582 0.000 30 31 0.69125 -458.589467458 2 Singlet-A 7.9409 156.13 0.0472 0.000 27 31 0.10121 29 31 0.66963 29 32 0.14646 3 Singlet-A 8.0484 154.05 0.0613 0.000 27 31 0.20770 28 31 0.63649 4 Singlet-A 8.0760 153.52 0.0447 0.000 27 31 0.62847 28 31 -0.23194 5 Singlet-A 8.1127 152.83 0.0417 0.000 26 31 0.66608 26 33 0.11061 6 Singlet-A 8.2717 149.89 0.1942 0.000 25 31 0.67211 7 Singlet-A 9.0254 137.37 0.0204 0.000 27 32 -0.11693 29 31 -0.17171 29 32 0.63169 29 35 -0.10873 8 Singlet-A 9.0659 136.76 0.0042 0.000 28 32 -0.15894 28 33 -0.10376 28 34 -0.15289 30 32 0.59725 30 33 0.17520 30 34 0.13406 9 Singlet-A 9.1044 136.18 0.0264 0.000 26 33 0.20184 28 32 -0.10608 30 32 -0.23717 30 33 0.55901 10 Singlet-A 9.1745 135.14 0.0144 0.000 27 32 -0.14431 27 34 -0.10344 28 32 0.35262 28 33 0.23779 28 34 0.26798 30 32 0.24932 30 33 0.22002 30 34 -0.23790 11 Singlet-A 9.2105 134.61 0.0173 0.000 27 31 -0.12022 27 32 0.43244 27 33 -0.17242 28 32 0.16759 29 32 0.12545 29 33 -0.33997 29 34 0.15412 29 35 0.12659 12 Singlet-A 9.2869 133.50 0.0743 0.000 24 31 0.13316 26 32 -0.21664 26 33 0.33753 27 32 0.12284 28 32 0.19261 29 33 0.12031 30 33 -0.20615 30 34 0.39479 13 Singlet-A 9.3310 132.87 0.0007 0.000 25 32 -0.16367 26 32 -0.23076 26 33 0.34186 26 34 0.10247 28 32 -0.27102 29 34 0.10531 30 33 -0.14892 30 34 -0.32713 14 Singlet-A 9.3422 132.71 0.0061 0.000 25 32 0.12939 27 32 0.38044 28 34 -0.13332 29 33 0.39048 30 34 -0.32040 15 Singlet-A 9.4102 131.75 0.0089 0.000 24 31 -0.11654 25 32 -0.31273 25 34 0.11409 25 35 -0.10239 26 32 -0.20733 26 33 -0.23535 27 33 -0.21128 28 33 -0.11961 28 34 0.19514 29 33 0.34258 16 Singlet-A 9.4338 131.43 0.0010 0.000 24 31 0.29281 25 32 -0.19646 25 34 0.14401 26 32 0.11374 27 32 0.21118 27 33 0.19061 27 34 -0.11295 28 32 -0.26831 28 33 0.28734 28 34 0.21279 17 Singlet-A 9.4733 130.88 0.0305 0.000 26 32 0.51717 26 33 0.26087 27 33 -0.27873 28 33 -0.10389 28 34 0.12779 29 33 0.10601 18 Singlet-A 9.5153 130.30 0.0017 0.000 24 31 -0.13468 25 32 -0.34395 25 34 0.14463 26 32 0.15922 27 33 0.38198 28 32 0.27594 28 34 -0.19179 19 Singlet-A 9.5415 129.94 0.0451 0.000 24 31 0.49744 25 33 -0.22344 25 34 0.13768 27 33 -0.10175 28 32 0.12614 28 33 -0.31800 20 Singlet-A 9.5658 129.61 0.0138 0.000 24 31 -0.18422 25 32 0.10495 25 33 -0.25306 27 33 0.19901 27 34 -0.19647 28 33 -0.29728 28 34 0.32167 29 33 -0.11426 29 34 -0.24599 PT1334.400S Fri Sep 30 02:54:05 2022 -19.13161 -19.12467 -19.12386 -19.12364 -19.12197 -19.11153 -1.02785 -1.01587 -1.01219 -1.01075 -1.00138 -0.99148 -0.54770 -0.53382 -0.53140 -0.52834 -0.52627 -0.51953 -0.42962 -0.42128 -0.40380 -0.39723 -0.39283 -0.37630 -0.33177 -0.32509 -0.32465 -0.32285 -0.31848 -0.31316 0.00854 0.05000 0.05522 0.06025 0.08595 0.10548 0.11812 0.12003 0.12253 0.14611 0.15222 0.15499 0.16467 0.16971 0.17644 0.18061 0.18913 0.20667 0.20963 0.21642 0.22920 0.24262 0.24653 0.25560 0.26202 0.27141 0.27463 0.27805 0.28618 0.28937 0.33824 0.35913 0.37721 0.41656 0.43604 0.46111 0.49051 0.51782 0.52727 0.53121 0.54414 0.56784 0.57017 0.59618 0.61344 0.62323 0.64140 0.65277 0.92205 0.94040 0.94913 0.96623 0.98912 1.00554 1.01190 1.02539 1.03695 1.04908 1.05599 1.06595 1.06998 1.07586 1.07843 1.09313 1.10612 1.11897 1.22933 1.24051 1.24864 1.25718 1.27724 1.29305 1.30497 1.32167 1.32632 1.34910 1.36995 1.39838 1.40631 1.41602 1.45500 1.46774 1.48493 1.53567 1.57709 1.58873 1.62140 1.62881 1.64870 1.66456 1.68451 1.70616 1.73293 1.78190 1.80113 1.82787 2.02071 2.02494 2.03207 2.03790 2.06293 2.22500 2.26793 2.29484 2.31918 2.34616 2.37992 2.43037 2.54481 2.56963 2.58731 2.60068 2.60770 2.68709 2.70729 2.71447 2.73978 2.75128 2.77686 2.83014 3.06533 3.07698 3.08343 3.08938 3.09960 3.12625 3.12980 3.14091 3.14698 3.16630 3.17820 3.20437 3.29334 3.30992 3.31178 3.32207 3.33423 3.35607 3.68936 3.69141 3.70594 3.70882 3.74121 3.74395 3.89270 3.90416 3.90592 3.91520 3.92533 3.94250 4.99393 4.99816 5.00524 5.01803 5.02446 5.04785 5.34376 5.37459 5.39743 5.40635 5.45844 5.46690 5.63448 5.64721 5.65767 5.67621 5.69527 5.73567 49.87042 49.88107 49.88634 49.90897 49.92800 49.96004 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 -0.783099 0.384661 0.408941 0.306883 0.315210 0.406920 -0.757388 0.322317 -0.727456 0.400326 0.427737 0.323031 -0.720321 0.397156 -0.713397 0.408566 -0.748214 0.348125 -0.00000 1.4939 4.9112 0.5880 5.1670 -34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110 5.0052 -5.5602 0.5550 6.4509 -4.1301 2.1110 -1.5309 39.7484 -16.5192 5.1400 18.1879 39.2312 10.6936 -3.5412 -2.7761 -11.8804 -491.7847 -497.1543 -322.6354 46.1594 -22.4725 28.3304 26.9794 16.7404 6.8967 -163.4885 -130.1818 -143.0257 -22.1780 -30.3979 13.5155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779014 RMSD=5.869e-10 PG=C01[X(H12O6)] 0 -1.182166967 -1.229130594 1.0512258698 0 -0.2320601185 -1.1587794134 1.2791030776 0 -1.4928056873 -0.2979984919 1.0271004667 0 1.022811805 2.6238866187 0.3219912258 0 -1.4372726144 -1.1470226097 -2.1308186339 0 0.7125707972 -0.6642913637 -1.5310341206 0 -1.9288083681 1.443682277 0.813399852 0 -2.0039084262 1.8788511756 1.6715175564 0 1.5937315373 -0.8729575725 1.4203919135 0 1.7040824693 -0.6316501453 0.4767292997 0 -1.0923174799 1.7874951795 0.4237372746 0 2.0693233207 -1.7060400151 1.5253519272 0 -0.7589607528 -1.6296564236 -1.6423307748 0 -1.0037431079 -1.5277168096 -0.6914318185 0 0.4255216545 2.2892784694 -0.3583182312 0 0.8514176312 1.469471447 -0.6910431503 0 1.4780346616 -0.1097852762 -1.2472687619 0 2.1495785515 -0.1881058155 -1.9356594155 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:-1.1822,-1.2291,1.0512;-.2321,-1.1588,1.2791;-1.4928,-.298,1.0271;1.0228,2.6239,.322;-1.4373,-1.147,-2.1308;.7126,-.6643,-1.531;-1.9288,1.4437,.8134;-2.0039,1.8789,1.6715;1.5937,-.873,1.4204;1.7041,-.6317,.4767;-1.0923,1.7875,.4237;2.0693,-1.706,1.5254;-.759,-1.6297,-1.6423;-1.0037,-1.5277,-.6914;.4255,2.2893,-.3583;.8514,1.4695,-.691;1.478,-.1098,-1.2473;2.1496,-.1881,-1.9357; 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 CONF1 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 30 294.6503076909 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) -0.0142819103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979582 0.000000 0.981879 1.547233 0.000000 4.498828 4.098698 3.919556 0.000000 3.193310 3.616662 3.270532 5.127187 0.000000 3.252252 3.005614 3.397338 3.787092 2.283549 0.000000 2.785312 3.141439 1.808098 3.216586 3.952440 4.113005 0.000000 3.274076 3.538451 2.327053 3.396665 4.892315 4.909498 0.965079 0.000000 2.822898 1.853422 3.164169 3.709495 4.676879 3.087216 4.259524 4.536356 0.000000 3.002909 2.161092 3.261031 3.329654 4.114976 2.239481 4.197410 4.634580 0.980258 0.000000 3.082506 3.186256 2.207651 2.276768 3.905911 3.618012 0.984765 1.547999 3.909756 3.697962 0.000000 3.320305 2.378339 3.862590 4.614274 5.096695 3.502501 5.139327 5.428078 0.965003 1.545097 4.838834 0.000000 2.755861 3.005682 3.072085 5.012574 0.965227 1.763440 4.104213 4.984086 3.935483 3.398972 4.007080 4.247263 0.000000 1.777033 2.148166 2.169042 4.729668 1.550713 2.096704 3.456802 4.264805 3.411068 3.082184 3.498868 3.793371 0.987177 0.000000 4.117120 3.873327 3.506190 0.965163 4.291844 3.190805 2.762395 3.192305 3.811596 3.296035 1.779672 4.713053 4.290657 4.089403 0.000000 3.801765 3.458772 3.401669 1.545409 3.762592 2.297348 3.161277 3.728562 3.239778 2.550577 2.263179 4.059504 3.619787 3.524877 0.981925 0.000000 3.689537 3.226045 3.746208 3.184771 3.218002 0.986881 4.273897 4.959629 2.777090 1.815381 3.605363 3.253472 2.733172 2.911822 2.766500 1.787761 0.000000 4.594099 4.116929 4.696487 3.778080 3.717944 1.566993 5.182017 5.876690 3.470024 2.492954 4.469859 3.780101 3.259403 3.645010 3.405556 2.445783 0.964877 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:.0781,-1.8649,.6655;.433,-1.1445,1.2265;-.8222,-1.5579,.4218;-1.6855,2.2653,.3992;.8582,-1.2249,-2.3641;1.3748,.5724,-1.0536;-2.3809,-.8296,-.1341;-3.0327,-.8477,.5774;1.0846,.401,2.0152;1.2354,.8611,1.1628;-2.1146,.1151,-.2141;1.9646,.2588,2.3846;1.4411,-1.1014,-1.6047;.9434,-1.4678,-.8349;-1.51,1.7769,-.4146;-.5316,1.7125,-.4676;1.2289,1.4174,-.5652;1.8434,2.0629,-.9349; 1.5217626 1.3549816 1.1846170 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= 1.86D-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 -458.882631483883 -458.894305672746 -0.011674188862 -458.894360876677 -0.000055203931 -458.894371773922 -0.000010897245 -458.894377834973 -0.000006061051 -458.894377875353 -0.000000040379 -458.894377885702 -0.000000010349 -458.894377885935 -0.000000000233 -458.894377886 8 4.572477748999e+02 -1.674565370579e+03 4.637792892920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT442.300S Fri Sep 30 02:55:02 2022 -19.13128 -19.12451 -19.12365 -19.12336 -19.12175 -19.11131 -1.02689 -1.01481 -1.01112 -1.00959 -1.00030 -0.99028 -0.54662 -0.53270 -0.53022 -0.52720 -0.52510 -0.51836 -0.42958 -0.42145 -0.40404 -0.39746 -0.39309 -0.37657 -0.33201 -0.32528 -0.32489 -0.32312 -0.31873 -0.31335 0.00753 0.04832 0.05360 0.05850 0.08413 0.10387 0.11714 0.11929 0.12133 0.14483 0.15116 0.15385 0.16296 0.16790 0.17478 0.17877 0.18664 0.20379 0.20577 0.21451 0.22453 0.23822 0.24131 0.25110 0.25769 0.26829 0.26903 0.27665 0.28371 0.28712 0.32471 0.34649 0.35905 0.39995 0.42048 0.44454 0.47447 0.49555 0.50030 0.50637 0.52078 0.52769 0.53593 0.54251 0.55311 0.57458 0.57718 0.59884 0.61120 0.62843 0.63656 0.64738 0.66824 0.69155 0.69646 0.70262 0.73083 0.75299 0.76416 0.77201 0.80771 0.80918 0.82279 0.83756 0.85363 0.85751 0.86587 0.88433 0.89502 0.89680 0.91048 0.92911 0.94107 0.94810 0.95957 0.96432 0.98336 0.99263 1.01032 1.02033 1.02293 1.04144 1.05238 1.05560 1.05793 1.07428 1.08410 1.08945 1.10251 1.10917 1.11655 1.14693 1.15889 1.17770 1.18346 1.19870 1.23385 1.24790 1.25740 1.26052 1.27408 1.30093 1.30761 1.33572 1.34207 1.37692 1.39507 1.40341 1.40936 1.43506 1.46533 1.49453 1.52359 1.53826 1.54849 1.55334 1.57155 1.58294 1.59409 1.61375 1.62501 1.63325 1.70427 1.71453 1.77688 1.80974 1.84392 1.87114 1.89684 2.01319 2.03941 2.10728 2.18214 2.19492 2.21911 2.24182 2.29497 2.34465 2.68676 2.70102 2.71603 2.73564 2.74567 2.75453 2.76671 2.80371 2.83188 2.86941 2.88517 2.96217 3.08887 3.10325 3.11593 3.13359 3.15635 3.17145 3.21210 3.22749 3.26078 3.27789 3.28364 3.30300 3.32636 3.32800 3.33967 3.36307 3.39379 3.40311 3.44037 3.44882 3.46108 3.47335 3.48400 3.49092 3.50724 3.51694 3.53878 3.56503 3.58493 3.62443 3.77340 3.81631 3.83397 3.84490 3.85588 3.92537 4.00488 4.01715 4.03095 4.04668 4.05538 4.11412 4.12480 4.14566 4.18901 4.19447 4.20502 4.25591 4.31387 4.32984 4.33813 4.34768 4.35739 4.39482 4.63025 4.63826 4.64775 4.65050 4.65775 4.75457 4.82411 4.84080 4.86477 4.86986 4.88049 4.90115 5.01475 5.02412 5.03846 5.04132 5.05387 5.13089 5.14564 5.15672 5.17386 5.19259 5.20261 5.24913 5.27586 5.27750 5.29139 5.30291 5.31278 5.32752 5.34492 5.34636 5.36569 5.37599 5.38925 5.39791 5.42015 5.43051 5.44584 5.45436 5.46689 5.55777 5.57682 5.58271 5.58546 5.60045 5.60194 5.61304 5.63492 5.66270 5.68569 5.70284 5.73349 5.74547 5.78708 5.79211 5.82180 5.86447 5.90830 5.92643 6.91998 6.93622 6.96182 6.96868 6.99173 7.00333 7.00921 7.02096 7.03245 7.06778 7.08938 7.14616 14.35231 14.36481 14.37205 14.37756 14.38008 14.38607 14.39293 14.39998 14.40091 14.40670 14.41377 14.43127 14.45079 14.45694 14.46341 14.46479 14.48662 14.49403 14.66593 14.66799 14.67276 14.68103 14.68826 14.70609 15.05641 15.06211 15.06893 15.07006 15.07319 15.08296 49.99845 50.00483 50.01918 50.02272 50.06101 50.06396 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 -0.859218 0.422209 0.452974 0.287754 0.288919 0.461938 -0.797698 0.295200 -0.758941 0.453300 0.495858 0.291607 -0.789362 0.485892 -0.756175 0.462534 -0.742011 0.305220 -0.00000 1.4612 4.7255 0.5124 4.9728 -34.1730 -44.3911 -38.4621 6.2215 -4.0111 1.9986 4.8357 -5.3823 0.5466 6.2215 -4.0111 1.9986 -1.2542 38.0247 -15.8252 4.8827 17.3822 37.4892 10.4681 -3.4315 -2.7388 -11.7076 -490.1988 -492.3937 -319.3363 44.7786 -22.6590 27.6881 25.0114 16.5795 7.0264 -161.2961 -128.8703 -142.3148 -21.7438 -29.5731 12.4308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-070 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943779 RMSD=8.946e-09 Dipole=1.8078024,0.5956435,-0.452478 Quadrupole=1.9390782,-4.0802259,2.1411476,-3.5355685,-1.4528427,4.4655294 PG=C01 [X(H12O6)] 0 -1.182166967 -1.229130594 1.0512258698 0 -0.2320601185 -1.1587794134 1.2791030776 0 -1.4928056873 -0.2979984919 1.0271004667 0 1.022811805 2.6238866187 0.3219912258 0 -1.4372726144 -1.1470226097 -2.1308186339 0 0.7125707972 -0.6642913637 -1.5310341206 0 -1.9288083681 1.443682277 0.813399852 0 -2.0039084262 1.8788511756 1.6715175564 0 1.5937315373 -0.8729575725 1.4203919135 0 1.7040824693 -0.6316501453 0.4767292997 0 -1.0923174799 1.7874951795 0.4237372746 0 2.0693233207 -1.7060400151 1.5253519272 0 -0.7589607528 -1.6296564236 -1.6423307748 0 -1.0037431079 -1.5277168096 -0.6914318185 0 0.4255216545 2.2892784694 -0.3583182312 0 0.8514176312 1.469471447 -0.6910431503 0 1.4780346616 -0.1097852762 -1.2472687619 0 2.1495785515 -0.1881058155 -1.9356594155