Gaussian 16 GINC-BELVIS24 LAMSABHI Optimization 3Agua-solo CONF1 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4232,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214695/Gau-4915.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214695/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-solo CONF1 water 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 -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 1 1 1 2 2 2 4 4 4 6 7 7 2 3 6 6 7 8 5 6 8 8 8 9 0.97 0.9617 2.0105 2.122 2.0415 2.1281 0.9618 0.9706 1.9795 2.0998 0.9714 0.9624 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 2 3 1 1 6 5 5 1 1 2 2 8 2 4 6 1 1 2 2 2 4 4 6 6 6 7 7 8 8 8 3 6 7 8 7 6 8 4 8 4 9 9 4 7 7 103.9137 102.1303 156.0833 129.2954 86.0556 103.874 100.4948 156.8918 87.5053 129.9208 100.816 103.8855 87.5585 159.1673 131.8481 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 3 3 7 1 6 1 5 5 5 5 1 9 9 1 1 1 1 2 2 2 2 4 4 4 4 6 7 7 2 2 6 6 6 7 7 8 6 6 8 8 8 8 8 7 8 4 8 4 9 9 4 1 2 2 7 7 4 6 -96.246 -99.1784 104.4897 101.5034 2.7257 97.5978 101.8908 -2.6563 96.0036 97.0162 -101.26 -101.1974 -0.4271 -99.1977 -98.1337 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 105 A 102 A 156 105 82.8324963613 9 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= 102 RedAO= T EigKep= 5.99D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 15 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00104 0.00180 0.01178 0.01991 0.03885 0.04578 0.05138 0.06164 0.06487 0.08329 0.09396 0.10173 0.14288 0.44576 0.48736 0.49868 0.54179 0.55636 0.58495 2.10535 -5.82471847e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1.84413 1.82383 3.68180 3.98673 3.70025 3.97955 1.82387 1.84486 3.67032 3.97681 1.84535 1.82399 1.83373 1.95352 2.68059 2.21224 1.52410 1.83386 1.97799 2.68931 1.52466 2.21044 1.97857 1.83290 1.52868 2.71067 2.22989 -2.20205 -2.02950 1.76506 1.88961 -0.14436 2.11922 1.88396 0.13220 2.10700 2.07377 -1.90573 -1.83037 0.05551 -2.05003 -2.05394 0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00004 -0.00001 -0.00012 0.00009 -0.00013 -0.00013 -0.00008 0.00004 0.00003 0.00001 0.00004 -0.00006 0.00005 0.00003 0.00015 0.00003 0.00014 0.00000 0.00005 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00000 0.00005 0.00001 -0.00003 -0.00074 -0.00086 -0.00077 0.00001 -0.00000 -0.00052 -0.00129 -0.00002 -0.00003 0.00017 0.00021 -0.00008 0.00013 -0.00010 0.00016 0.00045 0.00052 0.00014 0.00041 -0.00005 0.00033 0.00023 0.00003 -0.00012 -0.00301 -0.00087 0.00121 0.00063 -0.00060 0.00410 0.00141 0.00083 -0.00031 0.00036 0.00003 0.00274 0.00109 -0.00289 -0.00129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00074 -0.00087 -0.00076 0.00001 -0.00000 -0.00052 -0.00129 -0.00002 -0.00003 0.00017 0.00021 -0.00007 0.00013 -0.00010 0.00016 0.00045 0.00052 0.00014 0.00041 -0.00005 0.00033 0.00023 0.00004 -0.00012 -0.00301 -0.00087 0.00121 0.00063 -0.00060 0.00410 0.00141 0.00083 -0.00031 0.00036 0.00003 0.00274 0.00109 -0.00289 -0.00129 1.84418 1.82384 3.68177 3.98599 3.69938 3.97878 1.82388 1.84486 3.66980 3.97552 1.84533 1.82396 1.83390 1.95373 2.68052 2.21237 1.52400 1.83402 1.97844 2.68983 1.52480 2.21085 1.97852 1.83322 1.52891 2.71071 2.22977 -2.20506 -2.03037 1.76627 1.89024 -0.14496 2.12333 1.88537 0.13304 2.10670 2.07413 -1.90570 -1.82763 0.05660 -2.05292 -2.05524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000057 0.001595 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.395554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 4 4 4 6 7 7 2 3 6 6 7 8 5 6 8 8 8 9 0.9759 0.9651 1.9483 2.1097 1.9581 2.1059 0.9652 0.9763 1.9423 2.1044 0.9765 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 3 1 1 6 5 5 1 1 2 2 8 2 4 6 1 1 2 2 2 4 4 6 6 6 7 7 8 8 8 3 6 7 8 7 6 8 4 8 4 9 9 4 7 7 105.0648 111.9283 153.5866 126.752 87.3245 105.0722 113.3307 154.0863 87.3563 126.6491 113.3636 105.0172 87.5869 155.3102 127.7631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 3 3 3 7 1 6 1 5 5 5 5 1 9 1 1 1 1 2 2 2 2 4 4 4 4 6 7 2 2 6 6 6 7 7 8 6 6 8 8 8 8 7 8 4 8 4 9 9 4 1 2 2 7 7 4 -126.1683 -116.2819 101.1305 108.2666 -8.2715 121.4226 107.9428 7.5748 120.7225 118.8181 -109.1905 -104.8726 3.1804 -117.4583 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0051297758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.5244,.7319,.1202;-.6138,1.0576,.1947;-1.7722,.9429,-.7848;.1377,-1.664,-.1461;.1981,-2.0246,.7435;-.6077,-1.0444,-.0959;1.4233,.9244,.1758;1.2175,-.0176,.0581;1.6161,1.2319,-.7155; 0.000000 0.969973 0.000000 0.961703 1.521294 0.000000 2.928147 2.843986 3.294174 0.000000 3.309645 3.234225 3.876010 0.961759 0.000000 2.010517 2.121959 2.404092 0.970623 1.521438 0.000000 2.954497 2.041524 3.336733 2.907979 3.243429 2.841574 0.000000 2.843241 2.128058 3.251351 1.979528 2.353096 2.099849 0.971364 0.000000 3.288052 2.414846 3.401246 3.300935 3.839785 3.241937 0.962418 1.522661 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.6817,-.2435,-.1084;-.9084,-.827,-.1564;-1.9896,-.3417,.7974;.6147,1.5587,.121;.7881,1.8557,-.7772;-.2806,1.1868,.0744;1.076,-1.3038,-.1029;1.1584,-.3398,-.0159;1.1602,-1.6252,.8004; 6.4844091 6.2812804 3.2896527 -19.12768 -19.12749 -19.12593 -1.02570 -1.01231 -1.01071 -0.54032 -0.52811 -0.52581 -0.41258 -0.40635 -0.39793 -0.33236 -0.32317 -0.32179 0.01923 0.06930 0.07141 0.11028 0.13475 0.13759 0.14366 0.16076 0.16581 0.19253 0.20684 0.20773 0.21452 0.22566 0.22822 0.34252 0.38039 0.39697 0.48250 0.51591 0.52256 0.55901 0.56273 0.63963 0.92298 0.94530 0.95892 0.97134 0.98090 0.98847 1.02223 1.03879 1.04708 1.20721 1.22118 1.23082 1.25245 1.30547 1.32661 1.38985 1.43106 1.44752 1.53264 1.54552 1.59642 1.68770 1.72584 1.75059 2.01177 2.02078 2.04425 2.16776 2.23575 2.25645 2.49644 2.51472 2.53283 2.56844 2.69646 2.69957 3.10645 3.10890 3.11957 3.14208 3.14515 3.18808 3.29420 3.31093 3.35188 3.65694 3.71298 3.74793 3.88817 3.89941 3.90566 4.96820 5.01226 5.01538 5.27444 5.38933 5.39812 5.63596 5.65215 5.65888 49.86565 49.87208 49.88576 1-A. -0.2313 -0.2092 1.9783 2.0027 -23.7083 -22.3850 -17.6045 0.8463 -3.6590 -8.2238 -2.4757 -1.1523 3.6281 0.8463 -3.6590 -8.2238 1.8081 -2.4410 2.3456 -2.7806 1.9140 11.1907 -0.2460 -0.3991 -1.3040 -6.5807 -212.0700 -199.4165 -21.4054 3.9891 -18.5628 0.9392 -29.7095 -4.1780 -9.4587 -68.4764 -31.1380 -29.9399 -12.3884 -0.3697 0.4263 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; 0.000000 0.975872 0.000000 0.965128 1.540580 0.000000 2.858443 2.804045 3.359623 0.000000 3.358965 3.381872 4.001146 0.965150 0.000000 1.948325 2.109689 2.476265 0.976259 1.540983 0.000000 2.865163 1.958086 3.386471 2.858747 3.384167 2.810558 0.000000 2.801143 2.105886 3.360386 1.942251 2.487699 2.104440 0.976517 0.000000 3.421979 2.502944 3.720013 3.342556 4.006341 3.377125 0.965212 1.540670 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.3695,.9227,-.1041;.4212,1.1453,-.044;1.7534,1.2347,.7246;.1184,-1.6375,.1209;.1869,-2.1675,-.6828;.7851,-.9319,.0174;-1.4882,.7161,-.1069;-1.1911,-.209,-.009;-1.9531,.9177,.7146; 6.6352808 6.5776186 3.3907438 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 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= 102 RedAO= T EigKep= 8.15D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 -9.09809768e-02 -8.22885690e-02 7.78315697e-01 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 -0.000949140 -0.002273083 0.002095421 0.003920221 0.001334018 0.000998931 -0.002273938 0.000862558 -0.003551114 0.002175496 0.000382240 -0.002234361 0.000772706 -0.002719038 0.003308964 -0.003120137 0.002568988 -0.000289960 -0.000899549 0.001608934 0.002025610 -0.000914536 -0.003911032 0.000003212 0.001288877 0.002146416 -0.002356703 0.003920221 0.002175750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.429654748134 -229.429686403457 -0.000031655323 -229.429686299454 0.000000104003 -229.429686879066 -0.000000579612 -229.429686886238 -0.000000007172 -229.429686886351 -0.000000000113 -229.429686886494 -0.000000000144 -229.429686886 7 2.286228443526e+02 -7.096734455277e+02 1.680714512474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612853 LenY= 1873601387 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1503.100S Fri Sep 30 07:49:29 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.683990 0.373969 0.314911 -0.665957 0.308813 0.360324 -0.684008 0.363124 0.312814 -0.00000 -19.12663 -19.12641 -19.12599 -1.02359 -1.00831 -1.00784 -0.54622 -0.52584 -0.52374 -0.41231 -0.40684 -0.38942 -0.33138 -0.32310 -0.32095 0.02225 0.06977 0.07036 0.11409 0.13433 0.13519 0.14893 0.16160 0.16670 0.18618 0.20999 0.21786 0.22161 0.22807 0.23784 0.31172 0.34763 0.37232 0.49151 0.50711 0.51261 0.55509 0.55718 0.62366 0.90135 0.92596 0.97163 0.97941 0.98346 0.98707 1.02560 1.05084 1.05206 1.21218 1.22629 1.23950 1.25317 1.29799 1.32878 1.36386 1.43974 1.44963 1.55097 1.56255 1.58525 1.70026 1.75147 1.78698 2.00947 2.01456 2.03530 2.16708 2.24801 2.25441 2.48058 2.50372 2.52688 2.56733 2.69396 2.69544 3.08926 3.09399 3.10002 3.13706 3.14194 3.19332 3.28694 3.30194 3.34319 3.66525 3.69122 3.72311 3.87079 3.89368 3.90437 4.96119 5.00120 5.00616 5.26594 5.39722 5.39796 5.60625 5.64185 5.64485 49.85613 49.86143 49.88184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.698039 0.382338 0.319990 -0.689448 0.317911 0.371696 -0.699488 0.375788 0.319251 -0.00000 9.07105229e-03 -1.36959774e-02 7.77566196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0231 -0.0348 1.9764 1.9768 -20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748 -0.6877 -0.0530 0.7407 -0.0894 -0.7564 8.8748 -1.4554 -1.7958 2.0937 1.3365 0.7670 14.8953 0.0528 0.3177 -4.3643 1.6660 -183.1317 -176.7490 -22.7648 -0.6564 -4.7275 -0.3411 31.5405 -0.7715 9.1359 -60.2265 -30.6800 -30.8032 17.2687 0.2250 0.1031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4296869 7.578E-9 1.319E-4 -0.5337045,0.0301001,0.5036044,0.0706321,0.5130715,-6.6031741 C01 [X(H6O3)] 0.0034784 -0.0114231 -0.777648 -0.000042554 0.000084480 0.000070664 0.000016744 -0.000099045 -0.000078973 -0.000051587 0.000020904 0.000082571 -0.000247445 -0.000147463 0.000154646 0.000001410 -0.000005603 -0.000020364 0.000408357 0.000147932 -0.000139602 0.000046421 -0.000221194 -0.000076633 -0.000114645 0.000177327 -0.000067494 -0.000016701 0.000042663 0.000075184 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; Gaussian 16 GINC-BELVIS24 LAMSABHI Optimization 3Agua-solo CONF1 water EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; Optimization 3Agua-solo CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 4 4 4 6 7 7 2 3 6 6 7 8 5 6 8 8 8 9 0.9759 0.9651 1.9483 2.1097 1.9581 2.1059 0.9652 0.9763 1.9423 2.1044 0.9765 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 1 1 6 5 5 1 1 2 2 8 2 4 6 1 1 2 2 2 4 4 6 6 6 7 7 8 8 8 3 6 7 8 7 6 8 4 8 4 9 9 4 7 7 105.0648 111.9283 153.5866 126.752 87.3245 105.0722 113.3307 154.0863 87.3563 126.6491 113.3636 105.0172 87.5869 155.3102 127.7631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 3 3 7 1 6 1 5 5 5 5 1 9 9 1 1 1 1 2 2 2 2 4 4 4 4 6 7 7 2 2 6 6 6 7 7 8 6 6 8 8 8 8 8 7 8 4 8 4 9 9 4 1 2 2 7 7 4 6 -126.1683 -116.2819 101.1305 108.2666 -8.2715 121.4226 107.9428 7.5748 120.7225 118.8181 -109.1905 -104.8726 3.1804 -117.4583 -117.6822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00057 0.00075 0.00180 0.00208 0.00276 0.00331 0.00365 0.00534 0.00866 0.00920 0.01344 0.05815 0.05923 0.06780 0.43253 0.43720 0.43960 0.52642 0.52649 0.52684 Angle between quadratic step and forces= 68.49 degrees. 1 2 3 0.01323977 0.00028795 0.00000047 0.00069572 0.00032950 0.00032950 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1.84413 1.82383 3.68180 3.98673 3.70025 3.97955 1.82387 1.84486 3.67032 3.97681 1.84535 1.82399 1.83373 1.95352 2.68059 2.21224 1.52410 1.83386 1.97799 2.68931 1.52466 2.21044 1.97857 1.83290 1.52868 2.71067 2.22989 -2.20205 -2.02950 1.76506 1.88961 -0.14436 2.11922 1.88396 0.13220 2.10700 2.07377 -1.90573 -1.83037 0.05551 -2.05003 -2.05394 0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00004 -0.00001 -0.00012 0.00009 -0.00013 -0.00013 -0.00008 0.00004 0.00003 0.00001 0.00004 -0.00006 0.00005 0.00003 0.00015 0.00003 0.00014 0.00000 0.00005 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.02014 -0.01905 -0.00487 0.00516 0.00000 0.00014 0.02428 -0.01154 -0.00112 -0.00017 0.00136 0.01647 -0.00790 -0.00414 -0.00225 -0.00140 -0.01179 0.02955 0.00794 0.02627 0.01499 0.00145 -0.00316 -0.00937 -0.01021 -0.05239 -0.03172 0.05791 0.01390 0.01476 0.04263 0.01025 0.00743 -0.06620 -0.03465 0.02620 0.05862 0.00070 -0.05216 -0.02380 0.00003 -0.00004 -0.01998 -0.01923 -0.00473 0.00495 0.00000 0.00029 0.02454 -0.01182 -0.00100 -0.00017 0.00121 0.01683 -0.00800 -0.00409 -0.00228 -0.00211 -0.01178 0.02930 0.00799 0.02639 0.01484 0.00125 -0.00327 -0.00958 -0.01010 -0.05212 -0.03163 0.05850 0.01345 0.01397 0.04244 0.01062 0.00737 -0.06684 -0.03403 0.02595 0.05822 0.00151 -0.05188 -0.02423 1.84417 1.82379 3.66182 3.96751 3.69551 3.98450 1.82387 1.84515 3.69486 3.96500 1.84436 1.82381 1.83494 1.97035 2.67259 2.20815 1.52182 1.83174 1.96622 2.71861 1.53264 2.23683 1.99340 1.83415 1.52541 2.70109 2.21979 -2.25417 -2.06113 1.82356 1.90306 -0.13040 2.16166 1.89458 0.13957 2.04017 2.03974 -1.87979 -1.77215 0.05702 -2.10191 -2.07817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000057 0.028347 0.013319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108282e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 83.5497885955 9 9 9 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) -0.0050663067 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.975872 0.000000 0.965128 1.540580 0.000000 2.858443 2.804045 3.359623 0.000000 3.358965 3.381872 4.001146 0.965150 0.000000 1.948325 2.109689 2.476265 0.976259 1.540983 0.000000 2.865163 1.958086 3.386471 2.858747 3.384167 2.810558 0.000000 2.801143 2.105886 3.360386 1.942251 2.487699 2.104440 0.976517 0.000000 3.421979 2.502944 3.720013 3.342556 4.006341 3.377125 0.965212 1.540670 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.3695,.9227,-.1041;.4212,1.1453,-.044;1.7534,1.2347,.7246;.1184,-1.6375,.1209;.1869,-2.1675,-.6828;.7851,-.9319,.0174;-1.4882,.7161,-.1069;-1.1911,-.209,-.009;-1.9531,.9177,.7146; 6.6352808 6.5776186 3.3907438 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= 102 RedAO= T EigKep= 8.15D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429686886495 -229.429686886 1 2.286228445124e+02 -7.096734434863e+02 1.680714490463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612853 LenY= 1873601387 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. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. 2704 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227739. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.22D+01 1.42D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 4.65D-01 1.63D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 3.44D-03 1.03D-02. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 8.26D-06 4.77D-04. 27 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 1.00D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 7.96D-12 5.07D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 5.29D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 150 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.486 0.007 31.405 0.440 1.056 27.555 29.168 -0.021 29.111 0.160 1.605 26.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT474.700S Fri Sep 30 07:50:32 2022 -19.12663 -19.12641 -19.12599 -1.02359 -1.00831 -1.00784 -0.54622 -0.52584 -0.52374 -0.41231 -0.40684 -0.38942 -0.33138 -0.32310 -0.32095 0.02225 0.06977 0.07036 0.11409 0.13433 0.13519 0.14893 0.16160 0.16670 0.18618 0.20999 0.21786 0.22161 0.22807 0.23784 0.31172 0.34763 0.37232 0.49151 0.50711 0.51261 0.55509 0.55718 0.62366 0.90135 0.92596 0.97163 0.97941 0.98346 0.98707 1.02560 1.05084 1.05206 1.21218 1.22629 1.23950 1.25317 1.29799 1.32878 1.36386 1.43974 1.44963 1.55097 1.56255 1.58525 1.70026 1.75147 1.78698 2.00947 2.01456 2.03530 2.16708 2.24801 2.25441 2.48058 2.50372 2.52688 2.56733 2.69396 2.69544 3.08926 3.09399 3.10002 3.13706 3.14194 3.19332 3.28694 3.30194 3.34319 3.66525 3.69122 3.72311 3.87079 3.89368 3.90437 4.96119 5.00120 5.00616 5.26594 5.39722 5.39796 5.60625 5.64185 5.64485 49.85613 49.86143 49.88184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.698039 0.382338 0.319990 -0.689448 0.317911 0.371696 -0.699488 0.375788 0.319251 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O 0.004289 0.000159 -0.004449 -0.00000 9.07111003e-03 -1.36959155e-02 7.77566194e-01 3.14858286e+01 7.47274065e-03 3.14053596e+01 4.40325477e-01 1.05635658e+00 2.75554861e+01 -23.1735 -0.0014 -0.0013 -0.0011 14.4426 22.8018 113.0705 122.6833 180.1028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 112.9445 122.4434 180.0890 183.6026 200.2424 213.6917 311.0825 338.9534 391.3472 517.6497 574.6121 944.9606 1596.5408 1604.9639 1624.6477 3553.3925 3590.8629 3601.3224 3830.0406 3830.9369 3833.3889 5.3498 5.2193 1.1647 1.0698 3.5709 1.1584 1.0969 1.1090 1.0828 1.0503 1.0508 1.0277 1.0764 1.0750 1.0720 1.0611 1.0604 1.0598 1.0689 1.0692 1.0700 0.0402 0.0461 0.0223 0.0212 0.0844 0.0312 0.0625 0.0751 0.0977 0.1658 0.2044 0.5407 1.6165 1.6315 1.6671 7.8937 8.0563 8.0987 9.2384 9.2457 9.2642 73.4109 59.4599 91.4854 350.6698 41.4040 157.9235 12.5021 145.5628 292.6278 380.0349 423.6116 15.8219 185.7461 70.4294 99.1983 6.8391 796.0292 790.8011 248.1540 127.5756 60.7438 0.14 0.32 -0.02 0.06 -0.03 -0.03 -0.04 0.27 0.08 -0.30 -0.06 -0.00 -0.49 -0.20 0.07 0.03 -0.40 -0.04 0.16 -0.22 0.01 0.24 -0.20 0.02 0.17 -0.23 0.02 0.26 -0.12 0.01 0.34 0.14 0.04 0.39 -0.12 -0.05 -0.06 0.31 -0.02 -0.13 0.21 0.04 0.10 0.16 -0.03 -0.25 -0.19 0.00 0.23 -0.05 -0.03 -0.27 -0.43 0.05 0.04 0.02 0.01 0.01 -0.05 -0.23 -0.25 -0.21 0.23 0.01 -0.01 0.00 0.06 -0.12 0.08 0.01 -0.02 -0.05 -0.09 0.00 -0.03 -0.03 0.01 -0.08 0.74 0.21 0.39 0.01 -0.03 0.03 0.02 0.01 -0.06 0.12 0.72 -0.31 -0.01 -0.04 -0.01 0.05 0.32 -0.24 0.00 -0.01 0.33 -0.03 -0.00 -0.01 0.03 0.01 -0.04 0.27 0.05 0.15 -0.18 -0.13 0.02 -0.20 -0.15 -0.03 -0.16 0.19 -0.11 -0.07 0.25 -0.05 0.36 -0.26 0.32 0.06 0.13 -0.04 0.21 -0.10 0.01 0.10 -0.16 -0.16 0.51 -0.10 0.18 -0.04 -0.02 -0.00 -0.05 -0.03 -0.10 -0.17 -0.23 0.14 0.03 0.04 0.03 -0.54 0.56 -0.37 -0.01 0.08 0.02 0.05 -0.05 -0.02 0.05 -0.03 0.25 0.10 0.22 -0.05 0.02 0.02 -0.05 0.00 0.00 -0.16 -0.18 -0.31 0.17 -0.05 -0.01 0.01 0.48 0.31 -0.16 -0.11 0.14 0.55 0.02 0.00 0.02 -0.04 -0.04 -0.22 -0.09 -0.25 0.02 0.05 -0.01 0.01 -0.01 -0.15 -0.39 -0.34 0.23 0.10 -0.01 0.02 -0.04 0.25 -0.12 0.07 -0.03 0.04 0.03 -0.00 -0.03 0.03 -0.21 -0.04 0.46 -0.24 0.43 -0.22 -0.01 0.03 -0.01 0.02 0.03 0.49 0.45 -0.25 -0.11 -0.03 -0.00 -0.01 0.30 0.03 -0.01 -0.13 0.12 0.15 -0.01 -0.05 -0.03 -0.14 -0.05 0.31 0.18 0.43 -0.04 -0.04 -0.01 0.01 0.11 0.63 -0.22 0.02 -0.08 0.01 -0.02 -0.02 -0.01 0.12 -0.07 0.03 0.05 -0.06 0.08 -0.00 -0.01 -0.01 0.60 0.21 0.30 0.01 0.03 -0.01 -0.02 0.00 -0.02 -0.10 -0.40 0.17 -0.05 -0.08 0.03 0.00 0.03 -0.02 0.01 -0.01 0.01 0.59 -0.49 0.34 -0.03 0.02 -0.01 0.23 0.11 0.13 -0.03 0.06 -0.02 0.01 0.00 -0.01 -0.10 -0.51 0.18 -0.12 0.08 0.03 -0.01 -0.02 0.01 0.12 0.04 -0.02 -0.36 0.30 -0.18 -0.01 0.01 -0.01 0.55 0.21 0.20 0.00 -0.14 0.04 0.00 -0.00 -0.01 0.00 0.00 0.06 -0.05 0.01 0.02 0.04 0.01 -0.05 -0.46 -0.38 0.20 -0.18 0.28 0.63 0.00 0.01 -0.01 -0.07 0.00 0.19 0.03 -0.17 0.06 0.02 -0.02 -0.04 0.09 0.22 0.51 -0.45 0.17 0.14 0.01 -0.00 -0.00 -0.06 -0.04 0.02 -0.03 0.04 0.07 -0.01 -0.03 0.03 0.19 0.01 -0.44 -0.06 0.41 -0.13 0.02 -0.02 -0.03 0.09 0.25 0.42 -0.38 0.14 0.12 -0.01 0.00 0.01 0.12 0.09 -0.05 0.08 -0.11 -0.15 0.01 0.03 -0.04 -0.28 -0.03 0.47 0.09 -0.42 0.15 -0.03 0.01 0.01 0.51 -0.12 -0.02 -0.05 -0.03 -0.08 0.03 0.03 -0.01 0.00 0.07 0.08 -0.43 -0.46 0.06 0.01 -0.03 0.01 -0.16 0.52 -0.04 0.05 -0.03 -0.08 -0.01 0.00 0.00 0.20 -0.05 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 0.01 -0.01 -0.07 -0.08 0.50 0.52 -0.06 0.01 -0.04 0.01 -0.20 0.61 -0.05 0.06 -0.04 -0.09 -0.05 0.01 0.01 0.79 -0.18 -0.03 -0.07 -0.04 -0.11 -0.01 -0.01 0.00 0.00 -0.04 -0.04 0.15 0.17 -0.02 -0.01 0.03 -0.01 0.15 -0.49 0.04 -0.03 0.03 0.05 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.04 -0.04 0.40 0.59 0.08 0.07 -0.03 0.02 -0.02 -0.04 -0.02 0.08 -0.02 -0.33 0.16 0.58 -0.02 -0.01 -0.03 0.07 -0.02 -0.02 0.24 0.18 0.49 -0.00 -0.02 -0.03 -0.03 0.32 0.46 0.05 0.04 -0.02 -0.02 0.01 0.03 0.02 -0.10 0.02 0.28 -0.13 -0.48 -0.03 -0.01 -0.04 0.12 -0.04 -0.02 0.33 0.25 0.68 0.00 0.02 0.02 0.02 -0.22 -0.33 -0.05 -0.05 0.02 0.01 -0.01 -0.02 -0.02 0.06 -0.01 -0.20 0.10 0.35 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 271.99169 274.37608 532.25525 0.99941 -0.03411 -0.00337 0.03422 0.99858 0.04075 0.00198 -0.04084 0.99916 asymmetric 1 0.31844 0.31568 0.16273 6.63528 6.57762 3.39074 186364.5 162.50 176.17 259.11 264.16 288.10 307.45 447.58 487.68 563.06 744.78 826.74 1359.59 2297.07 2309.19 2337.51 5112.54 5166.45 5181.50 5510.57 5511.86 5515.39 0.070982 0.079036 0.079980 0.040577 -229.358704 -229.350651 -229.349707 -229.389110 49.596 24.850 82.931 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.188 47.818 18.888 19.859 1 0.607 1.939 3.218 2 0.610 1.930 3.061 3 0.629 1.867 2.327 4 0.631 1.862 2.291 5 0.638 1.840 2.131 6 0.644 1.820 2.012 7 0.700 1.653 1.357 8 0.719 1.598 1.217 9 0.759 1.489 0.995 10 0.873 1.211 0.615 11 0.931 1.086 0.495 0.216700e-18 -18.664141 -42.975773 0.967194e+14 13.985513 32.202835 0.194570e-30 -30.710924 -70.714516 1 0.181223e+01 0.258214 0.594560 2 0.166804e+01 0.222206 0.511649 3 0.111525e+01 0.047372 0.109079 4 0.109257e+01 0.038449 0.088532 5 0.995676e+00 -0.001882 -0.004333 6 0.928066e+00 -0.032421 -0.074653 7 0.607471e+00 -0.216474 -0.498450 8 0.548180e+00 -0.261077 -0.601152 9 0.458308e+00 -0.338842 -0.780214 10 0.312492e+00 -0.505162 -1.163178 11 0.266620e+00 -0.574107 -1.321929 0.868421e+02 1.938730 4.464091 1 0.237994e+01 0.376567 0.867077 2 0.224137e+01 0.350513 0.807086 3 0.172220e+01 0.236085 0.543605 4 0.170154e+01 0.230843 0.531536 5 0.161417e+01 0.207949 0.478820 6 0.155419e+01 0.191503 0.440951 7 0.128678e+01 0.109504 0.252142 8 0.124196e+01 0.094107 0.216689 9 0.117827e+01 0.071244 0.164045 10 0.108962e+01 0.037275 0.085828 11 0.106664e+01 0.028020 0.064518 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.713438e+05 4.853357 11.175266 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0231 -0.0348 1.9764 1.9768 -20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748 -0.6877 -0.0530 0.7407 -0.0894 -0.7564 8.8748 -1.4554 -1.7958 2.0937 1.3365 0.7670 14.8953 0.0528 0.3177 -4.3643 1.6660 -183.1317 -176.7490 -22.7648 -0.6564 -4.7275 -0.3411 31.5405 -0.7715 9.1359 -60.2265 -30.6800 -30.8032 17.2687 0.2250 0.1031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4296869 1.24E-9 1.319E-4 0.0709825 0.0790359 -229.350651 -229.3497068 -229.3891098 -0.5337046,0.0301004,0.5036042,0.0706319,0.5130714,-6.6031742 C01 [X(H6O3)] 0.0034783 -0.0114231 -0.777648 -1.0444654 0.1142302 -0.024863 0.0983168 -0.9564312 -0.1296764 -0.0061935 -0.105655 -0.6724648 0.7893759 -0.0027307 0.0157023 -0.0134855 0.4078477 0.0541854 0.0362164 0.0573024 0.3665509 0.4018548 -0.0255107 0.0170969 0.0001566 0.4002899 0.0775255 -0.0264563 0.0540295 0.3075654 -0.8932905 0.0060739 -0.1290879 -0.0168297 -1.1096531 -0.0629488 -0.0979424 -0.0592498 -0.6735335 0.3893919 -0.0115421 0.0758204 0.0182669 0.4029228 0.0307132 0.0320644 0.0572457 0.3134336 0.5031132 -0.1692605 0.047515 -0.175916 0.7040793 0.02688 0.0674925 -0.0019556 0.3602044 -1.0703074 -0.0776647 -0.1114914 -0.0956854 -0.9436269 0.0798806 -0.1033392 0.0560632 -0.663739 0.5094733 0.1792204 0.0491161 0.1680077 0.706308 -0.0232993 0.0348923 -0.0579501 0.3551268 0.4148543 -0.0128159 0.0601915 0.0171686 0.3882634 -0.0532602 0.0632658 0.0001696 0.3068561 31.4695009|0.0156123|31.4139397|0.6588808|-0.9520529|27.5632336 -0.000042556 0.000084471 0.000070659 0.000016749 -0.000099038 -0.000078972 -0.000051588 0.000020904 0.000082575 -0.000247438 -0.000147466 0.000154647 0.000001410 -0.000005603 -0.000020366 0.000408349 0.000147937 -0.000139601 0.000046427 -0.000221190 -0.000076634 -0.000114646 0.000177322 -0.000067496 -0.000016707 0.000042663 0.000075187 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-solo CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 83.5497885955 9 9 9 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) -0.0050663067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.975872 0.000000 0.965128 1.540580 0.000000 2.858443 2.804045 3.359623 0.000000 3.358965 3.381872 4.001146 0.965150 0.000000 1.948325 2.109689 2.476265 0.976259 1.540983 0.000000 2.865163 1.958086 3.386471 2.858747 3.384167 2.810558 0.000000 2.801143 2.105886 3.360386 1.942251 2.487699 2.104440 0.976517 0.000000 3.421979 2.502944 3.720013 3.342556 4.006341 3.377125 0.965212 1.540670 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.3695,.9227,-.1041;.4212,1.1453,-.044;1.7534,1.2347,.7246;.1184,-1.6375,.1209;.1869,-2.1675,-.6828;.7851,-.9319,.0174;-1.4882,.7161,-.1069;-1.1911,-.209,-.009;-1.9531,.9177,.7146; 6.6352808 6.5776186 3.3907438 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= 102 RedAO= T EigKep= 8.15D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429686886497 -229.429686886 1 2.286228442881e+02 -7.096734434712e+02 1.680714492554e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612853 LenY= 1873601387 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. PT37.200S Fri Sep 30 07:50:37 2022 -19.12663 -19.12641 -19.12599 -1.02359 -1.00831 -1.00784 -0.54622 -0.52584 -0.52374 -0.41231 -0.40684 -0.38942 -0.33138 -0.32310 -0.32095 0.02225 0.06977 0.07036 0.11409 0.13433 0.13519 0.14893 0.16160 0.16670 0.18618 0.20999 0.21786 0.22161 0.22807 0.23784 0.31172 0.34763 0.37232 0.49151 0.50711 0.51261 0.55509 0.55718 0.62366 0.90135 0.92596 0.97163 0.97941 0.98346 0.98707 1.02560 1.05084 1.05206 1.21218 1.22629 1.23950 1.25317 1.29799 1.32878 1.36386 1.43974 1.44963 1.55097 1.56255 1.58525 1.70026 1.75147 1.78698 2.00947 2.01456 2.03530 2.16708 2.24801 2.25441 2.48058 2.50372 2.52688 2.56733 2.69396 2.69544 3.08926 3.09399 3.10002 3.13706 3.14194 3.19332 3.28694 3.30194 3.34319 3.66525 3.69122 3.72311 3.87079 3.89368 3.90437 4.96119 5.00120 5.00616 5.26594 5.39722 5.39796 5.60625 5.64185 5.64485 49.85613 49.86143 49.88184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.698039 0.382338 0.319990 -0.689448 0.317911 0.371696 -0.699488 0.375788 0.319251 -0.00000 0.0231 -0.0348 1.9764 1.9768 -20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748 -0.6877 -0.0530 0.7407 -0.0894 -0.7564 8.8748 -1.4554 -1.7958 2.0937 1.3365 0.7670 14.8953 0.0528 0.3177 -4.3643 1.6660 -183.1317 -176.7490 -22.7648 -0.6564 -4.7275 -0.3411 31.5405 -0.7715 9.1359 -60.2265 -30.6800 -30.8032 17.2687 0.2250 0.1031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4296869 RMSD=3.392e-10 Dipole=0.0034783,-0.0114231,-0.777648 Quadrupole=-0.5337046,0.0301003,0.5036043,0.0706319,0.5130714,-6.6031741 PG=C01 [X(H6O3)] 0 -1.4960419912 0.7014068399 0.1076705049 0 -0.5963841398 1.076603103 0.0610877568 0 -1.9149746318 0.9500519142 -0.7254819351 0 0.1606762807 -1.6181107942 -0.1063858463 0 0.1694220449 -2.15584273 0.6950395788 0 -0.6139770512 -1.0318051205 -0.0102641362 0 1.3565887685 0.9658743143 0.1490507086 0 1.2164492532 0.0050967727 0.0448693403 0 1.7928612469 1.2447594909 -0.6655183802 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-solo CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 83.5497885955 9 9 9 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) -0.0050663067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.975872 0.000000 0.965128 1.540580 0.000000 2.858443 2.804045 3.359623 0.000000 3.358965 3.381872 4.001146 0.965150 0.000000 1.948325 2.109689 2.476265 0.976259 1.540983 0.000000 2.865163 1.958086 3.386471 2.858747 3.384167 2.810558 0.000000 2.801143 2.105886 3.360386 1.942251 2.487699 2.104440 0.976517 0.000000 3.421979 2.502944 3.720013 3.342556 4.006341 3.377125 0.965212 1.540670 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.3695,.9227,-.1041;.4212,1.1453,-.044;1.7534,1.2347,.7246;.1184,-1.6375,.1209;.1869,-2.1675,-.6828;.7851,-.9319,.0174;-1.4882,.7161,-.1069;-1.1911,-.209,-.009;-1.9531,.9177,.7146; 6.6352808 6.5776186 3.3907438 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= 102 RedAO= T EigKep= 8.15D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.429686886497 -229.429686886 1 2.286228442881e+02 -7.096734434712e+02 1.680714492554e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612853 LenY= 1873601387 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. 1 Singlet-A 8.2032 151.14 0.1385 0.000 13 18 -0.10106 15 16 0.68793 -229.128226477 2 Singlet-A 8.2700 149.92 0.1626 0.000 14 16 0.68645 14 17 0.10169 3 Singlet-A 8.4192 147.26 0.0048 0.000 13 16 0.68094 14 17 -0.11865 15 18 -0.13863 4 Singlet-A 9.5012 130.49 0.0029 0.000 12 16 -0.13219 13 16 0.17803 14 17 0.42296 15 18 0.49718 5 Singlet-A 9.5581 129.72 0.0090 0.000 13 17 -0.23730 13 18 0.11839 14 16 -0.12943 14 17 0.47739 15 17 0.15654 15 18 -0.36829 6 Singlet-A 9.5712 129.54 0.0034 0.000 13 17 0.13546 13 18 0.24791 14 18 0.29758 15 16 0.11784 15 17 0.51204 15 18 0.16036 7 Singlet-A 9.7675 126.94 0.0016 0.000 12 16 0.15027 14 18 0.56456 15 17 -0.36585 8 Singlet-A 9.9850 124.17 0.0391 0.000 13 17 0.55319 13 18 -0.29924 14 17 0.19265 15 18 -0.19589 9 Singlet-A 9.9950 124.05 0.0362 0.000 13 17 0.29307 13 18 0.54037 14 18 -0.22557 15 17 -0.20104 10 Singlet-A 10.0601 123.24 0.0070 0.000 12 16 0.66365 14 18 -0.10932 15 17 0.10232 15 18 0.10008 11 Singlet-A 10.4890 118.20 0.0470 0.000 11 16 0.67314 12 18 -0.15360 12 Singlet-A 10.6672 116.23 0.1889 0.000 10 16 0.63484 12 17 0.17974 15 19 -0.19238 13 Singlet-A 10.6871 116.01 0.0224 0.000 10 16 0.19211 15 19 0.63388 14 Singlet-A 10.8030 114.77 0.0010 0.000 14 19 0.66481 15 Singlet-A 10.9373 113.36 0.0097 0.000 13 19 0.64899 14 22 -0.13236 15 23 -0.11001 16 Singlet-A 11.2830 109.89 0.0109 0.000 10 16 0.11407 12 17 -0.26666 13 19 -0.11929 13 21 0.11496 14 20 0.12902 14 21 0.21333 15 20 0.43411 15 21 0.29650 17 Singlet-A 11.3264 109.46 0.0193 0.000 12 17 0.17217 12 18 0.20145 14 21 -0.15334 15 20 -0.20697 15 21 0.55301 18 Singlet-A 11.3366 109.37 0.0147 0.000 12 17 0.12421 12 18 -0.26756 14 20 0.58695 19 Singlet-A 11.4706 108.09 0.0150 0.000 12 17 0.29126 13 22 -0.14934 14 20 -0.13423 14 21 -0.36688 15 20 0.41779 20 Singlet-A 11.5032 107.78 0.0284 0.000 10 16 -0.13499 12 17 0.43575 12 18 0.13607 14 21 0.35386 14 22 -0.28330 PT519.700S Fri Sep 30 07:51:43 2022 -19.12663 -19.12641 -19.12599 -1.02359 -1.00831 -1.00784 -0.54622 -0.52584 -0.52374 -0.41231 -0.40684 -0.38942 -0.33138 -0.32310 -0.32095 0.02225 0.06977 0.07036 0.11409 0.13433 0.13519 0.14893 0.16160 0.16670 0.18618 0.20999 0.21786 0.22161 0.22807 0.23784 0.31172 0.34763 0.37232 0.49151 0.50711 0.51261 0.55509 0.55718 0.62366 0.90135 0.92596 0.97163 0.97941 0.98346 0.98707 1.02560 1.05084 1.05206 1.21218 1.22629 1.23950 1.25317 1.29799 1.32878 1.36386 1.43974 1.44963 1.55097 1.56255 1.58525 1.70026 1.75147 1.78698 2.00947 2.01456 2.03530 2.16708 2.24801 2.25441 2.48058 2.50372 2.52688 2.56733 2.69396 2.69544 3.08926 3.09399 3.10002 3.13706 3.14194 3.19332 3.28694 3.30194 3.34319 3.66525 3.69122 3.72311 3.87079 3.89368 3.90437 4.96119 5.00120 5.00616 5.26594 5.39722 5.39796 5.60625 5.64185 5.64485 49.85613 49.86143 49.88184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.698039 0.382338 0.319990 -0.689448 0.317911 0.371696 -0.699488 0.375788 0.319251 -0.00000 0.0231 -0.0348 1.9764 1.9768 -20.3623 -19.7276 -18.9339 -0.0894 -0.7564 8.8748 -0.6877 -0.0530 0.7407 -0.0894 -0.7564 8.8748 -1.4554 -1.7958 2.0937 1.3365 0.7670 14.8953 0.0528 0.3177 -4.3643 1.6660 -183.1317 -176.7490 -22.7648 -0.6564 -4.7275 -0.3411 31.5405 -0.7715 9.1359 -60.2265 -30.6800 -30.8032 17.2687 0.2250 0.1031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4296869 RMSD=3.392e-10 PG=C01 [X(H6O3)] 0 -1.4960419912 0.7014068399 0.1076705049 0 -0.5963841398 1.076603103 0.0610877568 0 -1.9149746318 0.9500519142 -0.7254819351 0 0.1606762807 -1.6181107942 -0.1063858463 0 0.1694220449 -2.15584273 0.6950395788 0 -0.6139770512 -1.0318051205 -0.0102641362 0 1.3565887685 0.9658743143 0.1490507086 0 1.2164492532 0.0050967727 0.0448693403 0 1.7928612469 1.2447594909 -0.6655183802 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.496,.7014,.1077;-.5964,1.0766,.0611;-1.915,.9501,-.7255;.1607,-1.6181,-.1064;.1694,-2.1558,.695;-.614,-1.0318,-.0103;1.3566,.9659,.1491;1.2164,.0051,.0449;1.7929,1.2448,-.6655; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-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 3Agua-solo CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 171 A 171 240 189 15 15 83.5497885955 9 9 9 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) -0.0050663067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.975872 0.000000 0.965128 1.540580 0.000000 2.858443 2.804045 3.359623 0.000000 3.358965 3.381872 4.001146 0.965150 0.000000 1.948325 2.109689 2.476265 0.976259 1.540983 0.000000 2.865163 1.958086 3.386471 2.858747 3.384167 2.810558 0.000000 2.801143 2.105886 3.360386 1.942251 2.487699 2.104440 0.976517 0.000000 3.421979 2.502944 3.720013 3.342556 4.006341 3.377125 0.965212 1.540670 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.3695,.9227,-.1041;.4212,1.1453,-.044;1.7534,1.2347,.7246;.1184,-1.6375,.1209;.1869,-2.1675,-.6828;.7851,-.9319,.0174;-1.4882,.7161,-.1069;-1.1911,-.209,-.009;-1.9531,.9177,.7146; 6.6352808 6.5776186 3.3907438 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= 171 RedAO= T EigKep= 6.05D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.431922296384 -229.438359343018 -0.006437046635 -229.438396675367 -0.000037332348 -229.438404903232 -0.000008227865 -229.438409673690 -0.000004770458 -229.438409703231 -0.000000029540 -229.438409703283 -0.000000000052 -229.438409703334 -0.000000000051 -229.438409703 8 2.286021720754e+02 -7.097207438314e+02 1.681306990115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1779221261 LenY= 1779185099 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. PT112S Fri Sep 30 07:52:00 2022 -19.12635 -19.12613 -19.12573 -1.02228 -1.00698 -1.00653 -0.54486 -0.52445 -0.52234 -0.41261 -0.40710 -0.38984 -0.33175 -0.32340 -0.32121 0.02132 0.06777 0.06871 0.11236 0.13327 0.13432 0.14834 0.16031 0.16401 0.18490 0.20803 0.21628 0.21974 0.22666 0.23593 0.30141 0.33905 0.36313 0.44646 0.47790 0.49022 0.49710 0.53081 0.53391 0.61563 0.62862 0.66476 0.67061 0.71497 0.74897 0.75985 0.77681 0.82899 0.84213 0.84934 0.85443 0.89658 0.90856 0.93596 0.95400 0.97971 0.99665 1.00876 1.04188 1.04552 1.07699 1.12517 1.13290 1.16686 1.16739 1.22249 1.23940 1.28364 1.31312 1.34933 1.38428 1.42817 1.48954 1.52248 1.55029 1.58567 1.59428 1.60367 1.71098 1.76425 1.76827 1.99840 2.01049 2.23819 2.63624 2.70809 2.71039 2.73250 2.75869 2.77649 3.09601 3.09995 3.11184 3.12511 3.21303 3.25184 3.25882 3.32933 3.33397 3.41453 3.42413 3.43324 3.52307 3.56248 3.56689 3.72783 3.73779 3.76811 3.98280 4.01662 4.04649 4.08985 4.16597 4.20281 4.28771 4.32481 4.34744 4.61285 4.62596 4.64175 4.83711 4.84116 4.87702 4.99803 5.00833 5.01353 5.13709 5.14681 5.15032 5.17401 5.17792 5.22664 5.26720 5.30406 5.30574 5.33760 5.40323 5.41106 5.52324 5.58924 5.59313 5.64196 5.65073 5.65888 5.74880 5.75682 5.76082 6.91066 6.92812 6.98996 7.02063 7.02714 7.02880 14.32710 14.33152 14.34116 14.35516 14.37164 14.38218 14.44257 14.47432 14.47578 14.66560 14.66622 14.69655 15.06201 15.07980 15.08057 49.97315 49.97573 49.98016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.712274 0.425775 0.288281 -0.708330 0.288126 0.419888 -0.715401 0.424763 0.289171 -0.00000 0.0218 -0.0329 1.8591 1.8595 -20.1353 -19.5327 -18.7716 -0.0921 -0.7489 8.4512 -0.6554 -0.0528 0.7082 -0.0921 -0.7489 8.4512 -0.9814 -2.2213 1.9742 0.8534 1.2327 14.2730 0.0463 0.3107 -4.2383 1.6574 -182.0525 -175.9366 -22.3674 -0.6646 -4.6409 -0.3464 30.1636 -0.7484 8.5960 -59.9252 -30.1414 -30.2585 16.5972 0.2283 0.0931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4384097 RMSD=9.767e-09 Dipole=0.0032435,-0.0107989,-0.7315035 Quadrupole=-0.5098038,0.0286789,0.4811249,0.0725254,0.4676133,-6.2914387 PG=C01 [X(H6O3)] 0 -1.4960419912 0.7014068399 0.1076705049 0 -0.5963841398 1.076603103 0.0610877568 0 -1.9149746318 0.9500519142 -0.7254819351 0 0.1606762807 -1.6181107942 -0.1063858463 0 0.1694220449 -2.15584273 0.6950395788 0 -0.6139770512 -1.0318051205 -0.0102641362 0 1.3565887685 0.9658743143 0.1490507086 0 1.2164492532 0.0050967727 0.0448693403 0 1.7928612469 1.2447594909 -0.6655183802